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 2q24_1_A DATA FIRST_RESID 16 DATA SEQUENCE NRDKILAAAV RVFSEEGLDA HLERIAREAG VGSGTLYRNF PTREALIEAA DATA SEQUENCE YRNEVARLCD SVPGLLAELP PAEALRAWTR RFIDYATAKL GXADALRAVV DATA SEQUENCE ASGGDPYGDS RQLIQSALTA LXDAAAAAGE IRSDIRSTDX FAALAGIALT DATA SEQUENCE SSRPDQRAQA ERLLDLVLDG LRP 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 16 N HA 0.000 nan 4.740 nan 0.000 0.220 16 N C 0.000 175.560 175.510 0.084 0.000 1.280 16 N CA 0.000 53.082 53.050 0.054 0.000 0.885 16 N CB 0.000 38.514 38.487 0.045 0.000 1.341 17 R N 0.624 121.183 120.500 0.098 0.000 2.083 17 R HA -0.116 4.224 4.340 0.000 0.000 0.237 17 R C 0.996 177.368 176.300 0.120 0.000 1.137 17 R CA 2.442 58.636 56.100 0.157 0.000 0.951 17 R CB -0.419 29.970 30.300 0.149 0.000 0.851 17 R HN 0.533 nan 8.270 nan 0.000 0.434 18 D N 0.118 120.564 120.400 0.077 0.000 2.144 18 D HA -0.127 4.513 4.640 0.000 0.000 0.199 18 D C 1.737 178.058 176.300 0.036 0.000 0.984 18 D CA 1.174 55.204 54.000 0.049 0.000 0.834 18 D CB 0.057 40.879 40.800 0.037 0.000 0.955 18 D HN 0.225 nan 8.370 nan 0.000 0.465 19 K N 0.003 120.427 120.400 0.040 0.000 2.057 19 K HA -0.068 4.252 4.320 0.000 0.000 0.207 19 K C 2.298 178.914 176.600 0.026 0.000 1.049 19 K CA 0.594 56.898 56.287 0.029 0.000 0.931 19 K CB -0.116 32.403 32.500 0.031 0.000 0.714 19 K HN 0.204 nan 8.250 nan 0.000 0.440 20 I N 1.203 121.802 120.570 0.048 0.000 2.179 20 I HA -0.300 3.870 4.170 0.000 0.000 0.242 20 I C 2.207 178.306 176.117 -0.030 0.000 1.088 20 I CA 1.278 62.600 61.300 0.036 0.000 1.357 20 I CB -0.127 37.950 38.000 0.128 0.000 1.051 20 I HN 0.116 nan 8.210 nan 0.000 0.409 21 L N -0.042 121.159 121.223 -0.037 0.000 2.156 21 L HA -0.105 4.235 4.340 0.000 0.000 0.208 21 L C 2.791 179.644 176.870 -0.027 0.000 1.095 21 L CA 0.919 55.711 54.840 -0.079 0.000 0.770 21 L CB -0.691 41.323 42.059 -0.074 0.000 0.914 21 L HN 0.211 nan 8.230 nan 0.000 0.439 22 A N 0.472 123.286 122.820 -0.009 0.000 1.883 22 A HA -0.221 4.099 4.320 0.000 0.000 0.217 22 A C 2.558 180.137 177.584 -0.009 0.000 1.186 22 A CA 1.900 53.935 52.037 -0.004 0.000 0.624 22 A CB -0.739 18.261 19.000 -0.000 0.000 0.822 22 A HN 0.388 nan 8.150 nan 0.000 0.444 23 A N -0.193 122.617 122.820 -0.018 0.000 1.908 23 A HA 0.122 4.442 4.320 0.000 0.000 0.218 23 A C 2.521 180.070 177.584 -0.058 0.000 1.181 23 A CA 2.247 54.263 52.037 -0.036 0.000 0.627 23 A CB -1.078 17.900 19.000 -0.037 0.000 0.818 23 A HN 1.129 nan 8.150 nan 0.000 0.445 24 A N -0.446 122.346 122.820 -0.047 0.000 1.883 24 A HA -0.064 4.256 4.320 0.000 0.000 0.217 24 A C 2.241 179.906 177.584 0.134 0.000 1.186 24 A CA 1.965 53.999 52.037 -0.006 0.000 0.624 24 A CB -1.104 17.947 19.000 0.085 0.000 0.822 24 A HN 0.449 nan 8.150 nan 0.000 0.444 25 V N -0.004 119.970 119.914 0.101 0.000 2.282 25 V HA -0.310 3.810 4.120 0.000 0.000 0.249 25 V C 2.671 178.810 176.094 0.075 0.000 1.057 25 V CA 2.488 64.852 62.300 0.106 0.000 1.032 25 V CB -0.838 31.015 31.823 0.050 0.000 0.645 25 V HN 0.656 nan 8.190 nan 0.000 0.447 26 R N -0.310 120.202 120.500 0.020 0.000 2.073 26 R HA -0.135 4.205 4.340 0.000 0.000 0.234 26 R C 2.210 178.500 176.300 -0.017 0.000 1.134 26 R CA 1.886 57.985 56.100 -0.002 0.000 0.952 26 R CB -0.285 30.003 30.300 -0.020 0.000 0.850 26 R HN 0.420 nan 8.270 nan 0.000 0.433 27 V N 0.416 120.286 119.914 -0.074 0.000 2.379 27 V HA -0.190 3.930 4.120 0.000 0.000 0.245 27 V C 2.033 178.049 176.094 -0.129 0.000 1.044 27 V CA 1.529 63.742 62.300 -0.144 0.000 1.036 27 V CB -0.574 31.099 31.823 -0.250 0.000 0.664 27 V HN 0.209 nan 8.190 nan 0.000 0.453 28 F N 1.003 120.949 119.950 -0.007 0.000 2.216 28 F HA -0.129 4.398 4.527 0.000 0.000 0.300 28 F C 2.664 178.459 175.800 -0.009 0.000 1.085 28 F CA 1.557 59.552 58.000 -0.008 0.000 1.326 28 F CB -0.895 38.095 39.000 -0.016 0.000 1.027 28 F HN 0.054 nan 8.300 nan 0.000 0.497 29 S N -0.703 115.097 115.700 0.166 0.000 2.368 29 S HA -0.208 4.262 4.470 0.000 0.000 0.224 29 S C 2.032 176.664 174.600 0.053 0.000 1.029 29 S CA 1.344 59.595 58.200 0.085 0.000 0.988 29 S CB -0.312 62.917 63.200 0.048 0.000 0.838 29 S HN 0.472 nan 8.310 nan 0.000 0.462 30 E N 0.800 121.020 120.200 0.034 0.000 2.076 30 E HA -0.097 4.253 4.350 0.000 0.000 0.190 30 E C 1.488 178.104 176.600 0.026 0.000 0.979 30 E CA 0.860 57.270 56.400 0.016 0.000 0.807 30 E CB 0.079 29.776 29.700 -0.006 0.000 0.761 30 E HN 0.546 nan 8.360 nan 0.000 0.454 31 E N -0.472 119.749 120.200 0.036 0.000 2.460 31 E HA 0.182 4.532 4.350 0.000 0.000 0.200 31 E C 0.751 177.405 176.600 0.089 0.000 1.011 31 E CA 0.194 56.624 56.400 0.050 0.000 0.912 31 E CB 1.058 30.778 29.700 0.033 0.000 0.953 31 E HN 0.326 nan 8.360 nan 0.000 0.494 32 G N 1.941 110.820 108.800 0.131 0.000 2.642 32 G HA2 -0.303 3.657 3.960 0.000 0.000 0.231 32 G HA3 -0.303 3.657 3.960 0.000 0.000 0.231 32 G C 0.404 175.457 174.900 0.255 0.000 1.338 32 G CA -0.158 45.033 45.100 0.152 0.000 0.883 32 G HN 0.180 nan 8.290 nan 0.000 0.570 33 L N 0.337 121.654 121.223 0.157 0.000 2.131 33 L HA -0.016 4.324 4.340 0.000 0.000 0.210 33 L C 1.792 178.784 176.870 0.202 0.000 1.092 33 L CA 3.035 57.964 54.840 0.148 0.000 0.759 33 L CB -0.989 41.091 42.059 0.034 0.000 0.903 33 L HN 0.600 nan 8.230 nan 0.000 0.435 34 D N 1.242 121.719 120.400 0.128 0.000 2.332 34 D HA 0.106 4.747 4.640 0.000 0.000 0.244 34 D C 0.958 177.291 176.300 0.056 0.000 1.136 34 D CA 0.294 54.339 54.000 0.074 0.000 0.884 34 D CB -0.177 40.646 40.800 0.040 0.000 0.906 34 D HN 0.303 nan 8.370 nan 0.000 0.520 35 A N 0.382 123.260 122.820 0.096 0.000 2.561 35 A HA -0.065 4.255 4.320 0.000 0.000 0.234 35 A C -0.086 177.469 177.584 -0.047 0.000 1.055 35 A CA 0.095 52.120 52.037 -0.020 0.000 0.756 35 A CB -0.123 18.694 19.000 -0.305 0.000 0.986 35 A HN 0.222 nan 8.150 nan 0.000 0.505 36 H N 2.416 121.428 119.070 -0.096 0.000 3.160 36 H HA 0.174 4.730 4.556 0.000 0.000 0.257 36 H C 1.124 176.386 175.328 -0.110 0.000 1.140 36 H CA 0.186 56.189 56.048 -0.075 0.000 1.492 36 H CB 0.112 29.838 29.762 -0.060 0.000 1.529 36 H HN 0.577 nan 8.280 nan 0.000 0.490 37 L N 2.409 123.617 121.223 -0.025 0.000 2.127 37 L HA -0.206 4.134 4.340 0.000 0.000 0.211 37 L C 2.548 179.421 176.870 0.004 0.000 1.089 37 L CA 1.316 56.138 54.840 -0.030 0.000 0.757 37 L CB -0.293 41.782 42.059 0.025 0.000 0.899 37 L HN 0.709 nan 8.230 nan 0.000 0.434 38 E N 1.185 121.409 120.200 0.040 0.000 2.153 38 E HA -0.294 4.056 4.350 0.000 0.000 0.194 38 E C 2.137 178.747 176.600 0.016 0.000 0.988 38 E CA 1.219 57.643 56.400 0.039 0.000 0.811 38 E CB -0.360 29.373 29.700 0.055 0.000 0.746 38 E HN 0.498 nan 8.360 nan 0.000 0.466 39 R N 0.601 121.106 120.500 0.008 0.000 2.096 39 R HA -0.050 4.290 4.340 0.000 0.000 0.235 39 R C 2.577 178.847 176.300 -0.050 0.000 1.127 39 R CA 1.382 57.463 56.100 -0.031 0.000 0.968 39 R CB -0.193 30.078 30.300 -0.049 0.000 0.861 39 R HN 0.254 nan 8.270 nan 0.000 0.440 40 I N 0.442 120.969 120.570 -0.073 0.000 2.202 40 I HA -0.218 3.952 4.170 0.000 0.000 0.242 40 I C 2.612 178.714 176.117 -0.026 0.000 1.091 40 I CA 1.192 62.443 61.300 -0.082 0.000 1.368 40 I CB -0.429 37.486 38.000 -0.143 0.000 1.058 40 I HN 0.223 nan 8.210 nan 0.000 0.410 41 A N 0.938 123.760 122.820 0.002 0.000 1.865 41 A HA -0.293 4.027 4.320 0.000 0.000 0.217 41 A C 2.355 179.950 177.584 0.019 0.000 1.191 41 A CA 2.284 54.340 52.037 0.031 0.000 0.623 41 A CB -0.610 18.418 19.000 0.048 0.000 0.826 41 A HN 0.301 nan 8.150 nan 0.000 0.444 42 R N 0.169 120.673 120.500 0.006 0.000 2.075 42 R HA -0.086 4.254 4.340 0.000 0.000 0.232 42 R C 1.938 178.235 176.300 -0.004 0.000 1.126 42 R CA 2.055 58.156 56.100 0.001 0.000 0.963 42 R CB -0.668 29.629 30.300 -0.006 0.000 0.858 42 R HN 0.685 nan 8.270 nan 0.000 0.435 43 E N -0.614 119.578 120.200 -0.013 0.000 2.160 43 E HA -0.152 4.198 4.350 0.000 0.000 0.195 43 E C 1.356 177.953 176.600 -0.005 0.000 0.991 43 E CA 1.234 57.624 56.400 -0.015 0.000 0.810 43 E CB -0.105 29.578 29.700 -0.028 0.000 0.742 43 E HN 0.482 nan 8.360 nan 0.000 0.466 44 A N 0.134 122.956 122.820 0.003 0.000 2.251 44 A HA 0.266 4.586 4.320 0.000 0.000 0.209 44 A C 1.500 179.097 177.584 0.021 0.000 1.187 44 A CA 0.652 52.699 52.037 0.016 0.000 0.823 44 A CB -0.200 18.818 19.000 0.030 0.000 0.846 44 A HN 0.285 nan 8.150 nan 0.000 0.486 45 G N -1.147 107.662 108.800 0.015 0.000 2.246 45 G HA2 -0.117 3.843 3.960 0.000 0.000 0.273 45 G HA3 -0.117 3.843 3.960 0.000 0.000 0.273 45 G C -0.068 174.846 174.900 0.023 0.000 1.055 45 G CA 0.454 45.564 45.100 0.016 0.000 0.851 45 G HN 0.982 nan 8.290 nan 0.000 0.500 46 V N -0.721 119.210 119.914 0.030 0.000 2.962 46 V HA 0.873 4.993 4.120 0.000 0.000 0.313 46 V C 1.045 177.163 176.094 0.040 0.000 1.099 46 V CA -0.032 62.292 62.300 0.040 0.000 0.971 46 V CB 2.098 33.955 31.823 0.057 0.000 1.028 46 V HN 0.892 nan 8.190 nan 0.000 0.430 47 G N 1.166 109.991 108.800 0.042 0.000 2.606 47 G HA2 0.349 4.309 3.960 0.000 0.000 0.252 47 G HA3 0.349 4.309 3.960 0.000 0.000 0.252 47 G C 1.086 176.021 174.900 0.058 0.000 1.206 47 G CA 0.406 45.531 45.100 0.041 0.000 0.861 47 G HN 1.082 nan 8.290 nan 0.000 0.561 48 S N 0.042 115.773 115.700 0.053 0.000 2.461 48 S HA 0.008 4.478 4.470 0.000 0.000 0.228 48 S C 2.300 176.962 174.600 0.104 0.000 1.005 48 S CA 1.129 59.373 58.200 0.072 0.000 0.942 48 S CB -0.193 63.034 63.200 0.045 0.000 0.776 48 S HN 0.823 nan 8.310 nan 0.000 0.514 49 G N 1.606 110.457 108.800 0.084 0.000 2.418 49 G HA2 -0.134 3.826 3.960 0.000 0.000 0.217 49 G HA3 -0.134 3.826 3.960 0.000 0.000 0.217 49 G C 1.457 176.439 174.900 0.138 0.000 1.158 49 G CA 1.386 46.556 45.100 0.116 0.000 0.771 49 G HN 0.541 nan 8.290 nan 0.000 0.545 50 T N 1.117 115.728 114.554 0.094 0.000 2.746 50 T HA -0.119 4.231 4.350 0.000 0.000 0.267 50 T C 2.233 176.991 174.700 0.097 0.000 1.039 50 T CA 1.166 63.310 62.100 0.074 0.000 1.142 50 T CB -0.254 68.648 68.868 0.058 0.000 0.866 50 T HN 0.113 nan 8.240 nan 0.000 0.444 51 L N 0.476 121.786 121.223 0.144 0.000 1.989 51 L HA -0.078 4.262 4.340 0.000 0.000 0.211 51 L C 2.129 179.135 176.870 0.227 0.000 1.071 51 L CA 1.795 56.763 54.840 0.213 0.000 0.749 51 L CB -1.090 41.087 42.059 0.197 0.000 0.890 51 L HN 0.317 nan 8.230 nan 0.000 0.431 52 Y N 0.311 120.660 120.300 0.082 0.000 2.224 52 Y HA -0.212 4.338 4.550 0.000 0.000 0.289 52 Y C 2.676 178.585 175.900 0.015 0.000 1.146 52 Y CA 1.763 59.900 58.100 0.062 0.000 1.182 52 Y CB -0.183 38.302 38.460 0.042 0.000 0.983 52 Y HN 0.168 nan 8.280 nan 0.000 0.524 53 R N -0.109 120.368 120.500 -0.038 0.000 2.120 53 R HA -0.151 4.189 4.340 0.000 0.000 0.234 53 R C 1.643 177.783 176.300 -0.265 0.000 1.123 53 R CA 1.728 57.729 56.100 -0.166 0.000 0.975 53 R CB -0.342 29.925 30.300 -0.055 0.000 0.866 53 R HN 0.499 nan 8.270 nan 0.000 0.446 54 N N -1.073 117.450 118.700 -0.295 0.000 2.368 54 N HA 0.001 4.741 4.740 0.000 0.000 0.176 54 N C -0.513 174.413 175.510 -0.973 0.000 1.021 54 N CA 0.622 53.286 53.050 -0.644 0.000 0.888 54 N CB 0.425 38.477 38.487 -0.725 0.000 0.995 54 N HN -0.027 nan 8.380 nan 0.000 0.437 55 F N -0.119 119.793 119.950 -0.063 0.000 2.931 55 F HA 0.345 4.872 4.527 0.000 0.000 0.375 55 F C -2.030 173.728 175.800 -0.070 0.000 1.243 55 F CA -2.076 55.902 58.000 -0.037 0.000 1.206 55 F CB 1.775 40.793 39.000 0.031 0.000 1.643 55 F HN -0.136 nan 8.300 nan 0.000 0.593 56 P HA -0.025 nan 4.420 nan 0.000 0.223 56 P C 0.414 177.767 177.300 0.088 0.000 1.151 56 P CA 1.033 63.959 63.100 -0.291 0.000 0.787 56 P CB 0.279 31.719 31.700 -0.434 0.000 0.788 57 T N -3.800 110.826 114.554 0.120 0.000 2.916 57 T HA 0.446 4.796 4.350 0.000 0.000 0.292 57 T C 1.190 175.980 174.700 0.150 0.000 1.055 57 T CA -1.014 61.170 62.100 0.139 0.000 1.009 57 T CB 2.349 71.269 68.868 0.086 0.000 1.118 57 T HN 0.016 nan 8.240 nan 0.000 0.497 58 R N 0.762 121.347 120.500 0.141 0.000 2.115 58 R HA -0.061 4.280 4.340 0.000 0.000 0.230 58 R C 1.211 177.542 176.300 0.052 0.000 1.111 58 R CA 1.522 57.721 56.100 0.165 0.000 0.976 58 R CB -0.596 29.827 30.300 0.204 0.000 0.870 58 R HN 0.670 nan 8.270 nan 0.000 0.445 59 E N 1.789 121.995 120.200 0.009 0.000 2.106 59 E HA -0.074 4.276 4.350 0.000 0.000 0.192 59 E C 2.147 178.725 176.600 -0.036 0.000 0.984 59 E CA 1.477 57.843 56.400 -0.056 0.000 0.806 59 E CB -0.263 29.410 29.700 -0.046 0.000 0.750 59 E HN 0.511 nan 8.360 nan 0.000 0.458 60 A N 0.921 123.761 122.820 0.034 0.000 1.902 60 A HA -0.145 4.175 4.320 0.000 0.000 0.217 60 A C 2.165 179.803 177.584 0.090 0.000 1.181 60 A CA 1.262 53.349 52.037 0.084 0.000 0.623 60 A CB -0.639 18.446 19.000 0.141 0.000 0.818 60 A HN 0.265 nan 8.150 nan 0.000 0.443 61 L N -0.101 121.167 121.223 0.074 0.000 2.046 61 L HA -0.105 4.235 4.340 0.000 0.000 0.208 61 L C 2.238 179.045 176.870 -0.106 0.000 1.077 61 L CA 1.725 56.524 54.840 -0.068 0.000 0.747 61 L CB -0.430 41.684 42.059 0.092 0.000 0.896 61 L HN 0.435 nan 8.230 nan 0.000 0.432 62 I N -0.386 120.072 120.570 -0.186 0.000 2.127 62 I HA -0.322 3.848 4.170 0.000 0.000 0.241 62 I C 2.571 178.586 176.117 -0.169 0.000 1.075 62 I CA 1.865 62.940 61.300 -0.375 0.000 1.334 62 I CB -0.410 37.252 38.000 -0.562 0.000 1.040 62 I HN 0.440 nan 8.210 nan 0.000 0.405 63 E N 1.257 121.383 120.200 -0.123 0.000 2.077 63 E HA -0.262 4.088 4.350 0.000 0.000 0.193 63 E C 2.220 178.841 176.600 0.035 0.000 0.989 63 E CA 1.399 57.771 56.400 -0.047 0.000 0.800 63 E CB -0.062 29.609 29.700 -0.049 0.000 0.746 63 E HN 0.489 nan 8.360 nan 0.000 0.452 64 A N 1.156 123.979 122.820 0.005 0.000 1.930 64 A HA -0.051 4.269 4.320 0.000 0.000 0.217 64 A C 2.404 179.972 177.584 -0.027 0.000 1.175 64 A CA 1.697 53.746 52.037 0.020 0.000 0.627 64 A CB -0.737 18.275 19.000 0.019 0.000 0.815 64 A HN 0.433 nan 8.150 nan 0.000 0.443 65 A N -1.402 121.377 122.820 -0.069 0.000 1.902 65 A HA -0.102 4.218 4.320 0.000 0.000 0.217 65 A C 2.145 179.743 177.584 0.024 0.000 1.181 65 A CA 1.658 53.677 52.037 -0.030 0.000 0.623 65 A CB -0.824 18.184 19.000 0.013 0.000 0.818 65 A HN 0.733 nan 8.150 nan 0.000 0.443 66 Y N 0.520 120.800 120.300 -0.034 0.000 2.114 66 Y HA -0.205 4.345 4.550 0.000 0.000 0.284 66 Y C 2.510 178.452 175.900 0.069 0.000 1.143 66 Y CA 2.127 60.238 58.100 0.019 0.000 1.135 66 Y CB -0.318 38.120 38.460 -0.038 0.000 0.980 66 Y HN 0.237 nan 8.280 nan 0.000 0.499 67 R N 0.194 120.696 120.500 0.003 0.000 2.105 67 R HA -0.210 4.130 4.340 0.000 0.000 0.239 67 R C 2.306 178.558 176.300 -0.079 0.000 1.135 67 R CA 1.433 57.512 56.100 -0.035 0.000 0.967 67 R CB -0.587 29.757 30.300 0.073 0.000 0.861 67 R HN 0.512 nan 8.270 nan 0.000 0.442 68 N N 0.727 119.400 118.700 -0.046 0.000 2.244 68 N HA -0.162 4.578 4.740 0.000 0.000 0.183 68 N C 1.325 176.800 175.510 -0.059 0.000 1.016 68 N CA 0.900 53.932 53.050 -0.030 0.000 0.866 68 N CB 0.235 38.719 38.487 -0.005 0.000 0.980 68 N HN 0.247 nan 8.380 nan 0.000 0.430 69 E N 0.609 120.752 120.200 -0.096 0.000 2.051 69 E HA -0.112 4.238 4.350 0.000 0.000 0.192 69 E C 2.143 178.665 176.600 -0.131 0.000 0.991 69 E CA 0.735 57.093 56.400 -0.070 0.000 0.799 69 E CB -0.186 29.506 29.700 -0.012 0.000 0.748 69 E HN 0.218 nan 8.360 nan 0.000 0.449 70 V N 1.549 121.309 119.914 -0.256 0.000 2.295 70 V HA -0.257 3.863 4.120 0.000 0.000 0.246 70 V C 2.458 178.472 176.094 -0.133 0.000 1.049 70 V CA 1.922 64.042 62.300 -0.299 0.000 1.024 70 V CB -0.811 30.840 31.823 -0.288 0.000 0.648 70 V HN 0.259 nan 8.190 nan 0.000 0.447 71 A N -0.281 122.494 122.820 -0.076 0.000 1.930 71 A HA -0.195 4.125 4.320 0.000 0.000 0.217 71 A C 2.357 179.943 177.584 0.004 0.000 1.175 71 A CA 1.630 53.657 52.037 -0.017 0.000 0.627 71 A CB -0.468 18.532 19.000 -0.000 0.000 0.815 71 A HN 0.504 nan 8.150 nan 0.000 0.443 72 R N -1.140 119.354 120.500 -0.009 0.000 2.081 72 R HA -0.107 4.233 4.340 0.000 0.000 0.235 72 R C 2.111 178.427 176.300 0.027 0.000 1.131 72 R CA 1.391 57.496 56.100 0.010 0.000 0.960 72 R CB -0.554 29.746 30.300 -0.001 0.000 0.856 72 R HN 0.493 nan 8.270 nan 0.000 0.436 73 L N 0.638 121.856 121.223 -0.008 0.000 1.994 73 L HA -0.210 4.130 4.340 0.000 0.000 0.208 73 L C 2.096 179.129 176.870 0.273 0.000 1.071 73 L CA 1.780 56.631 54.840 0.017 0.000 0.745 73 L CB -0.607 41.364 42.059 -0.148 0.000 0.892 73 L HN 0.195 nan 8.230 nan 0.000 0.431 74 C N -0.104 119.319 119.300 0.205 0.000 2.425 74 C HA -0.098 4.362 4.460 0.000 0.000 0.277 74 C C 2.067 177.153 174.990 0.160 0.000 1.280 74 C CA 0.727 59.883 59.018 0.230 0.000 1.744 74 C CB -1.186 26.621 27.740 0.112 0.000 1.989 74 C HN 0.568 nan 8.230 nan 0.000 0.491 75 D N 0.987 121.454 120.400 0.112 0.000 2.349 75 D HA -0.029 4.611 4.640 0.000 0.000 0.224 75 D C 2.082 178.438 176.300 0.092 0.000 1.029 75 D CA 0.944 54.989 54.000 0.076 0.000 0.879 75 D CB -0.286 40.544 40.800 0.051 0.000 0.906 75 D HN 0.641 nan 8.370 nan 0.000 0.528 76 S N -0.684 115.106 115.700 0.150 0.000 2.522 76 S HA -0.048 4.422 4.470 0.000 0.000 0.227 76 S C 2.012 176.703 174.600 0.152 0.000 0.986 76 S CA 0.127 58.421 58.200 0.156 0.000 0.929 76 S CB -0.210 63.111 63.200 0.201 0.000 0.769 76 S HN 0.044 nan 8.310 nan 0.000 0.529 77 V N 3.117 123.104 119.914 0.123 0.000 2.307 77 V HA -0.037 4.083 4.120 0.000 0.000 0.245 77 V C -0.371 175.729 176.094 0.010 0.000 1.045 77 V CA 1.749 64.064 62.300 0.026 0.000 1.024 77 V CB -1.582 30.172 31.823 -0.115 0.000 0.651 77 V HN 0.390 nan 8.190 nan 0.000 0.449 78 P HA -0.097 nan 4.420 nan 0.000 0.217 78 P C 1.715 179.025 177.300 0.017 0.000 1.150 78 P CA 1.793 64.895 63.100 0.004 0.000 0.832 78 P CB -0.308 31.395 31.700 0.004 0.000 0.787 79 G N -0.146 108.673 108.800 0.032 0.000 2.418 79 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 79 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 79 G C 1.499 176.423 174.900 0.040 0.000 1.158 79 G CA 0.513 45.634 45.100 0.035 0.000 0.771 79 G HN 0.212 nan 8.290 nan 0.000 0.545 80 L N -0.081 121.176 121.223 0.057 0.000 2.046 80 L HA -0.019 4.321 4.340 0.000 0.000 0.208 80 L C 2.892 179.785 176.870 0.039 0.000 1.077 80 L CA 0.612 55.490 54.840 0.063 0.000 0.747 80 L CB -0.412 41.711 42.059 0.106 0.000 0.896 80 L HN 0.168 nan 8.230 nan 0.000 0.432 81 L N -0.435 120.801 121.223 0.021 0.000 2.131 81 L HA -0.179 4.161 4.340 0.000 0.000 0.210 81 L C 2.831 179.706 176.870 0.008 0.000 1.092 81 L CA 0.974 55.817 54.840 0.005 0.000 0.759 81 L CB -0.647 41.404 42.059 -0.014 0.000 0.903 81 L HN 0.257 nan 8.230 nan 0.000 0.435 82 A N -0.635 122.191 122.820 0.011 0.000 1.972 82 A HA -0.152 4.168 4.320 0.000 0.000 0.219 82 A C 2.122 179.714 177.584 0.014 0.000 1.169 82 A CA 1.431 53.474 52.037 0.011 0.000 0.635 82 A CB -0.126 18.881 19.000 0.012 0.000 0.810 82 A HN 0.345 nan 8.150 nan 0.000 0.446 83 E N -1.369 118.842 120.200 0.019 0.000 2.413 83 E HA 0.315 4.665 4.350 0.000 0.000 0.203 83 E C 0.029 176.641 176.600 0.021 0.000 0.957 83 E CA 0.194 56.606 56.400 0.020 0.000 0.950 83 E CB 0.329 30.044 29.700 0.025 0.000 0.957 83 E HN 0.534 nan 8.360 nan 0.000 0.497 84 L N 1.420 122.657 121.223 0.023 0.000 2.333 84 L HA 0.428 4.768 4.340 0.000 0.000 0.263 84 L C -2.452 174.429 176.870 0.018 0.000 1.014 84 L CA -2.386 52.468 54.840 0.023 0.000 0.820 84 L CB 1.907 43.986 42.059 0.033 0.000 1.352 84 L HN -0.245 nan 8.230 nan 0.000 0.421 85 P HA 0.075 nan 4.420 nan 0.000 0.269 85 P C -2.115 175.192 177.300 0.012 0.000 1.209 85 P CA -1.084 62.023 63.100 0.011 0.000 0.776 85 P CB 0.068 31.775 31.700 0.011 0.000 0.876 86 P HA -0.204 nan 4.420 nan 0.000 0.217 86 P C 1.078 178.381 177.300 0.005 0.000 1.150 86 P CA 1.639 64.738 63.100 -0.001 0.000 0.832 86 P CB -0.263 31.429 31.700 -0.013 0.000 0.787 87 A N 0.525 123.349 122.820 0.008 0.000 1.972 87 A HA -0.186 4.134 4.320 0.000 0.000 0.219 87 A C 2.225 179.827 177.584 0.031 0.000 1.169 87 A CA 1.450 53.496 52.037 0.016 0.000 0.635 87 A CB -1.128 17.880 19.000 0.013 0.000 0.810 87 A HN 0.193 nan 8.150 nan 0.000 0.446 88 E N -0.273 119.946 120.200 0.031 0.000 2.107 88 E HA -0.055 4.295 4.350 0.000 0.000 0.191 88 E C 2.355 178.991 176.600 0.059 0.000 0.982 88 E CA 0.743 57.167 56.400 0.041 0.000 0.809 88 E CB -0.268 29.452 29.700 0.033 0.000 0.756 88 E HN 0.615 nan 8.360 nan 0.000 0.459 89 A N 1.581 124.433 122.820 0.054 0.000 1.883 89 A HA -0.205 4.116 4.320 0.000 0.000 0.217 89 A C 2.208 179.864 177.584 0.120 0.000 1.186 89 A CA 1.308 53.390 52.037 0.075 0.000 0.624 89 A CB -0.657 18.368 19.000 0.041 0.000 0.822 89 A HN 0.248 nan 8.150 nan 0.000 0.444 90 L N -0.027 121.247 121.223 0.085 0.000 2.012 90 L HA -0.157 4.184 4.340 0.000 0.000 0.210 90 L C 2.468 179.450 176.870 0.186 0.000 1.073 90 L CA 2.624 57.534 54.840 0.116 0.000 0.748 90 L CB -0.680 41.405 42.059 0.045 0.000 0.891 90 L HN 0.494 nan 8.230 nan 0.000 0.431 91 R N -0.412 120.162 120.500 0.123 0.000 2.083 91 R HA -0.195 4.145 4.340 0.000 0.000 0.237 91 R C 2.165 178.543 176.300 0.130 0.000 1.137 91 R CA 1.676 57.844 56.100 0.113 0.000 0.951 91 R CB -0.546 29.797 30.300 0.072 0.000 0.851 91 R HN 0.525 nan 8.270 nan 0.000 0.434 92 A N 0.055 122.953 122.820 0.130 0.000 1.940 92 A HA -0.223 4.097 4.320 0.000 0.000 0.219 92 A C 1.935 179.611 177.584 0.153 0.000 1.176 92 A CA 1.415 53.523 52.037 0.117 0.000 0.631 92 A CB -1.085 17.979 19.000 0.105 0.000 0.814 92 A HN 0.761 nan 8.150 nan 0.000 0.446 93 W N 1.621 122.948 121.300 0.044 0.000 2.388 93 W HA -0.196 4.464 4.660 0.000 0.000 0.294 93 W C 2.584 179.163 176.519 0.100 0.000 1.212 93 W CA 2.794 60.176 57.345 0.062 0.000 1.271 93 W CB -0.353 29.135 29.460 0.046 0.000 1.126 93 W HN 0.438 nan 8.180 nan 0.000 0.535 94 T N -1.214 113.502 114.554 0.269 0.000 2.833 94 T HA -0.206 4.144 4.350 0.000 0.000 0.269 94 T C 1.782 176.502 174.700 0.035 0.000 1.054 94 T CA 1.448 63.631 62.100 0.138 0.000 1.135 94 T CB -0.368 68.601 68.868 0.168 0.000 0.869 94 T HN 0.013 nan 8.240 nan 0.000 0.466 95 R N 0.800 121.310 120.500 0.017 0.000 2.075 95 R HA 0.206 4.546 4.340 0.000 0.000 0.232 95 R C 2.882 179.135 176.300 -0.079 0.000 1.126 95 R CA 0.927 57.020 56.100 -0.012 0.000 0.963 95 R CB -0.382 29.919 30.300 0.002 0.000 0.858 95 R HN 0.269 nan 8.270 nan 0.000 0.435 96 R N -0.578 119.828 120.500 -0.157 0.000 2.096 96 R HA -0.105 4.235 4.340 0.000 0.000 0.235 96 R C 2.126 178.240 176.300 -0.310 0.000 1.127 96 R CA 1.229 57.186 56.100 -0.238 0.000 0.968 96 R CB -0.758 29.350 30.300 -0.321 0.000 0.861 96 R HN 0.267 nan 8.270 nan 0.000 0.440 97 F N 1.603 121.195 119.950 -0.596 0.000 2.102 97 F HA -0.192 4.335 4.527 0.000 0.000 0.298 97 F C 2.044 177.771 175.800 -0.121 0.000 1.105 97 F CA 1.281 58.997 58.000 -0.473 0.000 1.239 97 F CB -0.160 38.481 39.000 -0.598 0.000 0.991 97 F HN -0.172 nan 8.300 nan 0.000 0.474 98 I N 0.749 121.259 120.570 -0.100 0.000 2.264 98 I HA -0.281 3.889 4.170 0.000 0.000 0.248 98 I C 2.011 178.010 176.117 -0.196 0.000 1.111 98 I CA 1.405 62.614 61.300 -0.151 0.000 1.382 98 I CB -1.577 36.413 38.000 -0.016 0.000 1.060 98 I HN 0.175 nan 8.210 nan 0.000 0.418 99 D N 0.240 120.552 120.400 -0.147 0.000 2.116 99 D HA -0.264 4.376 4.640 0.000 0.000 0.193 99 D C 2.100 178.312 176.300 -0.146 0.000 0.998 99 D CA 1.447 55.374 54.000 -0.121 0.000 0.836 99 D CB -0.591 40.155 40.800 -0.090 0.000 0.951 99 D HN 0.459 nan 8.370 nan 0.000 0.449 100 Y N 1.471 121.586 120.300 -0.309 0.000 2.128 100 Y HA -0.204 4.347 4.550 0.000 0.000 0.284 100 Y C 2.232 177.942 175.900 -0.316 0.000 1.154 100 Y CA 1.993 59.902 58.100 -0.317 0.000 1.149 100 Y CB -0.584 37.639 38.460 -0.394 0.000 0.976 100 Y HN -0.049 nan 8.280 nan 0.000 0.505 101 A N -0.183 122.181 122.820 -0.760 0.000 1.908 101 A HA -0.223 4.097 4.320 0.000 0.000 0.218 101 A C 2.242 179.586 177.584 -0.400 0.000 1.181 101 A CA 2.498 54.121 52.037 -0.691 0.000 0.627 101 A CB -1.467 17.220 19.000 -0.523 0.000 0.818 101 A HN 0.567 nan 8.150 nan 0.000 0.445 102 T N 0.029 114.417 114.554 -0.277 0.000 2.821 102 T HA 0.037 4.387 4.350 0.000 0.000 0.267 102 T C 2.204 176.815 174.700 -0.148 0.000 1.046 102 T CA 1.434 63.433 62.100 -0.168 0.000 1.139 102 T CB -0.396 68.401 68.868 -0.118 0.000 0.871 102 T HN 0.609 nan 8.240 nan 0.000 0.454 103 A N 1.660 124.378 122.820 -0.170 0.000 1.877 103 A HA -0.108 4.212 4.320 0.000 0.000 0.216 103 A C 2.212 179.733 177.584 -0.104 0.000 1.186 103 A CA 1.979 53.949 52.037 -0.111 0.000 0.620 103 A CB -0.537 18.411 19.000 -0.086 0.000 0.822 103 A HN 0.481 nan 8.150 nan 0.000 0.443 104 K N -0.781 119.492 120.400 -0.211 0.000 2.026 104 K HA -0.154 4.166 4.320 0.000 0.000 0.208 104 K C 1.910 178.459 176.600 -0.086 0.000 1.048 104 K CA 1.612 57.824 56.287 -0.124 0.000 0.929 104 K CB -0.313 32.019 32.500 -0.281 0.000 0.713 104 K HN 0.319 nan 8.250 nan 0.000 0.439 105 L N 1.148 122.296 121.223 -0.125 0.000 2.046 105 L HA 0.024 4.365 4.340 0.000 0.000 0.208 105 L C 1.213 178.055 176.870 -0.046 0.000 1.077 105 L CA 1.822 56.614 54.840 -0.080 0.000 0.747 105 L CB -1.182 40.824 42.059 -0.088 0.000 0.896 105 L HN 0.254 nan 8.230 nan 0.000 0.432 109 D N 1.291 121.681 120.400 -0.017 0.000 2.117 109 D HA 0.014 4.654 4.640 0.000 0.000 0.197 109 D C 2.126 178.399 176.300 -0.044 0.000 0.987 109 D CA 1.731 55.721 54.000 -0.017 0.000 0.829 109 D CB -0.349 40.454 40.800 0.004 0.000 0.961 109 D HN 0.539 nan 8.370 nan 0.000 0.460 110 A N 0.799 123.578 122.820 -0.068 0.000 1.877 110 A HA -0.118 4.202 4.320 0.000 0.000 0.216 110 A C 2.423 179.884 177.584 -0.204 0.000 1.186 110 A CA 0.930 52.864 52.037 -0.171 0.000 0.620 110 A CB -0.790 18.014 19.000 -0.326 0.000 0.822 110 A HN 0.185 nan 8.150 nan 0.000 0.443 111 L N -1.244 119.875 121.223 -0.172 0.000 2.056 111 L HA -0.155 4.185 4.340 0.000 0.000 0.207 111 L C 2.848 179.640 176.870 -0.131 0.000 1.078 111 L CA 1.223 55.945 54.840 -0.196 0.000 0.749 111 L CB -0.468 41.493 42.059 -0.163 0.000 0.901 111 L HN 0.343 nan 8.230 nan 0.000 0.433 112 R N -0.096 120.364 120.500 -0.067 0.000 2.103 112 R HA -0.205 4.135 4.340 0.000 0.000 0.242 112 R C 2.383 178.653 176.300 -0.051 0.000 1.142 112 R CA 1.576 57.654 56.100 -0.036 0.000 0.960 112 R CB -0.487 29.800 30.300 -0.022 0.000 0.858 112 R HN 0.392 nan 8.270 nan 0.000 0.439 113 A N 0.389 123.168 122.820 -0.068 0.000 1.898 113 A HA -0.107 4.213 4.320 0.000 0.000 0.216 113 A C 2.345 179.882 177.584 -0.078 0.000 1.181 113 A CA 1.321 53.320 52.037 -0.063 0.000 0.620 113 A CB -0.529 18.434 19.000 -0.062 0.000 0.819 113 A HN 0.133 nan 8.150 nan 0.000 0.442 114 V N -0.226 119.615 119.914 -0.121 0.000 2.287 114 V HA -0.254 3.866 4.120 0.000 0.000 0.248 114 V C 2.604 178.634 176.094 -0.106 0.000 1.053 114 V CA 2.115 64.337 62.300 -0.132 0.000 1.027 114 V CB -0.772 30.931 31.823 -0.199 0.000 0.646 114 V HN 0.386 nan 8.190 nan 0.000 0.447 115 V N 0.276 120.128 119.914 -0.103 0.000 2.295 115 V HA -0.249 3.871 4.120 0.000 0.000 0.246 115 V C 2.681 178.755 176.094 -0.033 0.000 1.049 115 V CA 2.032 64.297 62.300 -0.057 0.000 1.024 115 V CB -1.191 30.627 31.823 -0.009 0.000 0.648 115 V HN 0.567 nan 8.190 nan 0.000 0.447 116 A N 0.595 123.397 122.820 -0.031 0.000 2.070 116 A HA -0.161 4.159 4.320 0.000 0.000 0.220 116 A C 2.349 179.921 177.584 -0.020 0.000 1.159 116 A CA 1.946 53.972 52.037 -0.019 0.000 0.656 116 A CB -0.539 18.451 19.000 -0.017 0.000 0.800 116 A HN 0.702 nan 8.150 nan 0.000 0.453 117 S N -2.454 113.229 115.700 -0.028 0.000 2.575 117 S HA 0.411 4.881 4.470 0.000 0.000 0.215 117 S C 1.236 175.823 174.600 -0.022 0.000 0.966 117 S CA 0.961 59.147 58.200 -0.023 0.000 0.911 117 S CB -0.022 63.162 63.200 -0.027 0.000 0.780 117 S HN 1.831 nan 8.310 nan 0.000 0.514 118 G N -0.091 108.694 108.800 -0.024 0.000 2.168 118 G HA2 -0.028 3.932 3.960 0.000 0.000 0.197 118 G HA3 -0.028 3.932 3.960 0.000 0.000 0.197 118 G C 0.355 175.239 174.900 -0.027 0.000 0.997 118 G CA -0.356 44.733 45.100 -0.019 0.000 0.658 118 G HN 0.990 nan 8.290 nan 0.000 0.513 119 G N -0.573 108.199 108.800 -0.047 0.000 2.562 119 G HA2 0.506 4.466 3.960 0.000 0.000 0.275 119 G HA3 0.506 4.466 3.960 0.000 0.000 0.275 119 G C -0.733 174.121 174.900 -0.077 0.000 1.196 119 G CA 0.417 45.478 45.100 -0.066 0.000 0.908 119 G HN 0.376 nan 8.290 nan 0.000 0.524 120 D N -0.056 120.292 120.400 -0.087 0.000 2.363 120 D HA 0.326 4.967 4.640 0.000 0.000 0.258 120 D C -1.423 174.776 176.300 -0.168 0.000 1.259 120 D CA -1.680 52.263 54.000 -0.096 0.000 0.921 120 D CB 1.734 42.526 40.800 -0.013 0.000 1.201 120 D HN 0.053 nan 8.370 nan 0.000 0.524 121 P HA -0.104 nan 4.420 nan 0.000 0.221 121 P C 0.867 177.976 177.300 -0.319 0.000 1.150 121 P CA 0.760 63.593 63.100 -0.444 0.000 0.800 121 P CB 0.229 31.437 31.700 -0.820 0.000 0.787 122 Y N 0.344 120.610 120.300 -0.057 0.000 2.243 122 Y HA 0.137 4.687 4.550 0.000 0.000 0.293 122 Y C 2.388 178.374 175.900 0.144 0.000 1.124 122 Y CA 0.644 58.776 58.100 0.054 0.000 1.159 122 Y CB -1.445 37.002 38.460 -0.021 0.000 1.008 122 Y HN 0.039 nan 8.280 nan 0.000 0.527 123 G N 0.736 109.658 108.800 0.202 0.000 2.672 123 G HA2 -0.432 3.528 3.960 0.000 0.000 0.324 123 G HA3 -0.432 3.528 3.960 0.000 0.000 0.324 123 G C 0.165 175.153 174.900 0.146 0.000 1.286 123 G CA 1.158 46.342 45.100 0.141 0.000 1.004 123 G HN 0.387 nan 8.290 nan 0.000 0.548 124 D N 0.628 121.099 120.400 0.120 0.000 2.491 124 D HA 0.497 5.138 4.640 0.000 0.000 0.228 124 D C 2.058 178.419 176.300 0.101 0.000 1.183 124 D CA 0.709 54.761 54.000 0.086 0.000 0.827 124 D CB 0.412 41.241 40.800 0.049 0.000 0.989 124 D HN 0.238 nan 8.370 nan 0.000 0.494 125 S N 0.068 115.877 115.700 0.182 0.000 2.368 125 S HA -0.202 4.268 4.470 0.000 0.000 0.225 125 S C 1.956 176.642 174.600 0.143 0.000 1.030 125 S CA 0.800 59.121 58.200 0.203 0.000 0.999 125 S CB 0.028 63.477 63.200 0.416 0.000 0.844 125 S HN 0.373 nan 8.310 nan 0.000 0.459 126 R N 0.970 121.543 120.500 0.121 0.000 2.081 126 R HA -0.158 4.182 4.340 0.000 0.000 0.235 126 R C 2.228 178.420 176.300 -0.179 0.000 1.131 126 R CA 1.612 57.699 56.100 -0.022 0.000 0.960 126 R CB -0.222 30.048 30.300 -0.050 0.000 0.856 126 R HN 0.348 nan 8.270 nan 0.000 0.436 127 Q N 0.393 120.135 119.800 -0.097 0.000 2.124 127 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 127 Q C 2.147 178.102 176.000 -0.075 0.000 0.977 127 Q CA 1.464 57.202 55.803 -0.109 0.000 0.850 127 Q CB -0.120 28.582 28.738 -0.059 0.000 0.901 127 Q HN 0.356 nan 8.270 nan 0.000 0.429 128 L N -0.244 120.967 121.223 -0.020 0.000 2.017 128 L HA -0.176 4.164 4.340 0.000 0.000 0.208 128 L C 2.178 179.063 176.870 0.025 0.000 1.073 128 L CA 1.091 55.933 54.840 0.004 0.000 0.745 128 L CB -0.371 41.705 42.059 0.028 0.000 0.894 128 L HN 0.264 nan 8.230 nan 0.000 0.432 129 I N -0.710 119.900 120.570 0.067 0.000 2.252 129 I HA -0.284 3.886 4.170 0.000 0.000 0.245 129 I C 2.659 178.865 176.117 0.148 0.000 1.102 129 I CA 0.945 62.379 61.300 0.224 0.000 1.385 129 I CB -0.195 38.045 38.000 0.400 0.000 1.064 129 I HN 0.302 nan 8.210 nan 0.000 0.414 130 Q N 0.713 120.463 119.800 -0.083 0.000 2.096 130 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 130 Q C 2.284 178.219 176.000 -0.109 0.000 0.982 130 Q CA 2.354 58.061 55.803 -0.160 0.000 0.850 130 Q CB -0.381 28.146 28.738 -0.351 0.000 0.901 130 Q HN 0.321 nan 8.270 nan 0.000 0.422 131 S N -1.145 114.496 115.700 -0.097 0.000 2.402 131 S HA -0.040 4.430 4.470 0.000 0.000 0.229 131 S C 1.799 176.317 174.600 -0.137 0.000 1.021 131 S CA 1.022 59.163 58.200 -0.097 0.000 0.974 131 S CB -0.435 62.723 63.200 -0.069 0.000 0.800 131 S HN 0.569 nan 8.310 nan 0.000 0.484 132 A N 1.187 123.919 122.820 -0.147 0.000 1.898 132 A HA 0.040 4.360 4.320 0.000 0.000 0.216 132 A C 2.080 179.337 177.584 -0.546 0.000 1.181 132 A CA 1.455 53.324 52.037 -0.282 0.000 0.620 132 A CB -0.805 18.099 19.000 -0.158 0.000 0.819 132 A HN 0.539 nan 8.150 nan 0.000 0.442 133 L N -0.062 120.837 121.223 -0.539 0.000 2.046 133 L HA -0.108 4.232 4.340 0.000 0.000 0.208 133 L C 2.426 179.112 176.870 -0.307 0.000 1.077 133 L CA 2.777 57.283 54.840 -0.556 0.000 0.747 133 L CB -1.098 40.810 42.059 -0.252 0.000 0.896 133 L HN 0.373 nan 8.230 nan 0.000 0.432 134 T N -0.039 114.395 114.554 -0.201 0.000 2.720 134 T HA -0.195 4.155 4.350 0.000 0.000 0.268 134 T C 1.931 176.543 174.700 -0.147 0.000 1.037 134 T CA 1.405 63.422 62.100 -0.139 0.000 1.144 134 T CB -0.599 68.207 68.868 -0.103 0.000 0.864 134 T HN 0.539 nan 8.240 nan 0.000 0.444 135 A N 1.166 123.881 122.820 -0.174 0.000 1.883 135 A HA 0.058 4.378 4.320 0.000 0.000 0.217 135 A C 1.345 178.831 177.584 -0.162 0.000 1.186 135 A CA 1.009 52.955 52.037 -0.152 0.000 0.624 135 A CB -0.844 18.063 19.000 -0.155 0.000 0.822 135 A HN 0.453 nan 8.150 nan 0.000 0.444 139 A N 1.305 124.093 122.820 -0.054 0.000 1.898 139 A HA 0.204 4.524 4.320 0.000 0.000 0.216 139 A C 2.189 179.754 177.584 -0.032 0.000 1.181 139 A CA 2.592 54.604 52.037 -0.042 0.000 0.620 139 A CB -0.584 18.389 19.000 -0.046 0.000 0.819 139 A HN 0.258 nan 8.150 nan 0.000 0.442 140 A N -0.295 122.504 122.820 -0.035 0.000 1.930 140 A HA 0.245 4.565 4.320 0.000 0.000 0.217 140 A C 2.439 180.011 177.584 -0.019 0.000 1.175 140 A CA 1.832 53.855 52.037 -0.023 0.000 0.627 140 A CB -0.815 18.173 19.000 -0.021 0.000 0.815 140 A HN 0.958 nan 8.150 nan 0.000 0.443 141 A N -0.190 122.616 122.820 -0.024 0.000 1.929 141 A HA 0.272 4.592 4.320 0.000 0.000 0.216 141 A C 2.446 180.020 177.584 -0.017 0.000 1.176 141 A CA 1.677 53.703 52.037 -0.019 0.000 0.628 141 A CB -0.874 18.113 19.000 -0.022 0.000 0.816 141 A HN 0.977 nan 8.150 nan 0.000 0.444 142 A N -0.216 122.592 122.820 -0.020 0.000 1.972 142 A HA 0.221 4.541 4.320 0.000 0.000 0.219 142 A C 2.250 179.827 177.584 -0.013 0.000 1.169 142 A CA 1.749 53.776 52.037 -0.017 0.000 0.635 142 A CB -0.682 18.306 19.000 -0.019 0.000 0.810 142 A HN 1.039 nan 8.150 nan 0.000 0.446 143 A N -1.847 120.965 122.820 -0.013 0.000 2.238 143 A HA 0.409 4.729 4.320 0.000 0.000 0.208 143 A C 1.834 179.413 177.584 -0.007 0.000 1.177 143 A CA 1.171 53.202 52.037 -0.009 0.000 0.804 143 A CB -0.925 18.070 19.000 -0.008 0.000 0.823 143 A HN 1.835 nan 8.150 nan 0.000 0.482 144 G N -0.489 108.306 108.800 -0.008 0.000 2.168 144 G HA2 -0.309 3.651 3.960 0.000 0.000 0.263 144 G HA3 -0.309 3.651 3.960 0.000 0.000 0.263 144 G C 0.566 175.463 174.900 -0.004 0.000 0.977 144 G CA 0.742 45.839 45.100 -0.006 0.000 0.659 144 G HN 0.625 nan 8.290 nan 0.000 0.533 145 E N -0.538 119.659 120.200 -0.004 0.000 2.299 145 E HA 0.234 4.584 4.350 0.000 0.000 0.193 145 E C 1.482 178.081 176.600 -0.001 0.000 0.998 145 E CA 0.989 57.388 56.400 -0.002 0.000 0.851 145 E CB 0.208 29.907 29.700 -0.001 0.000 0.795 145 E HN 0.892 nan 8.360 nan 0.000 0.492 146 I N -1.831 118.736 120.570 -0.005 0.000 3.042 146 I HA 0.399 4.569 4.170 0.000 0.000 0.310 146 I C -0.105 176.008 176.117 -0.006 0.000 1.117 146 I CA -1.674 59.623 61.300 -0.004 0.000 1.003 146 I CB 1.728 39.724 38.000 -0.006 0.000 1.228 146 I HN -0.221 nan 8.210 nan 0.000 0.443 147 R N 1.929 122.426 120.500 -0.005 0.000 2.756 147 R HA 0.204 4.544 4.340 0.000 0.000 0.264 147 R C -0.316 175.979 176.300 -0.009 0.000 1.026 147 R CA -0.089 56.008 56.100 -0.006 0.000 1.121 147 R CB 0.233 30.530 30.300 -0.004 0.000 0.999 147 R HN 0.769 nan 8.270 nan 0.000 0.449 148 S N 0.167 115.861 115.700 -0.009 0.000 2.524 148 S HA -0.048 4.422 4.470 0.000 0.000 0.215 148 S C 0.402 174.996 174.600 -0.011 0.000 0.986 148 S CA 0.187 58.380 58.200 -0.012 0.000 0.911 148 S CB 0.153 63.346 63.200 -0.012 0.000 0.805 148 S HN 0.827 nan 8.310 nan 0.000 0.501 149 D N 0.746 121.141 120.400 -0.008 0.000 2.349 149 D HA 0.043 4.683 4.640 0.000 0.000 0.214 149 D C 0.191 176.487 176.300 -0.006 0.000 1.063 149 D CA -0.063 53.933 54.000 -0.007 0.000 0.847 149 D CB 0.073 40.870 40.800 -0.005 0.000 0.933 149 D HN 0.200 nan 8.370 nan 0.000 0.513 150 I N 1.667 122.233 120.570 -0.007 0.000 2.365 150 I HA 0.236 4.406 4.170 0.000 0.000 0.291 150 I C 0.790 176.903 176.117 -0.006 0.000 1.004 150 I CA -0.757 60.540 61.300 -0.005 0.000 1.311 150 I CB 1.028 39.026 38.000 -0.004 0.000 1.401 150 I HN -0.268 nan 8.210 nan 0.000 0.491 151 R N 3.184 123.683 120.500 -0.002 0.000 2.438 151 R HA 0.109 4.449 4.340 0.000 0.000 0.287 151 R C 1.479 177.780 176.300 0.002 0.000 1.077 151 R CA -0.095 56.003 56.100 -0.003 0.000 1.034 151 R CB 0.671 30.973 30.300 0.002 0.000 0.993 151 R HN 0.764 nan 8.270 nan 0.000 0.459 152 S N 1.058 116.754 115.700 -0.007 0.000 2.399 152 S HA -0.168 4.302 4.470 0.000 0.000 0.231 152 S C 1.601 176.226 174.600 0.042 0.000 1.022 152 S CA 1.628 59.828 58.200 -0.001 0.000 0.983 152 S CB -0.212 62.968 63.200 -0.034 0.000 0.803 152 S HN 0.634 nan 8.310 nan 0.000 0.480 153 T N 2.165 116.736 114.554 0.028 0.000 2.759 153 T HA -0.036 4.314 4.350 0.000 0.000 0.269 153 T C 0.631 175.394 174.700 0.106 0.000 1.042 153 T CA 1.417 63.549 62.100 0.054 0.000 1.140 153 T CB -0.489 68.388 68.868 0.016 0.000 0.864 153 T HN 0.537 nan 8.240 nan 0.000 0.455 157 A N 1.187 124.069 122.820 0.102 0.000 1.933 157 A HA 0.093 4.413 4.320 0.000 0.000 0.218 157 A C 2.196 179.737 177.584 -0.072 0.000 1.175 157 A CA 2.273 54.331 52.037 0.035 0.000 0.628 157 A CB -1.359 17.693 19.000 0.087 0.000 0.814 157 A HN 0.701 nan 8.150 nan 0.000 0.444 158 A N -0.158 122.620 122.820 -0.071 0.000 1.877 158 A HA -0.043 4.277 4.320 0.000 0.000 0.216 158 A C 2.164 179.677 177.584 -0.118 0.000 1.186 158 A CA 1.515 53.511 52.037 -0.069 0.000 0.620 158 A CB -0.615 18.358 19.000 -0.045 0.000 0.822 158 A HN 0.474 nan 8.150 nan 0.000 0.443 159 L N -0.770 120.305 121.223 -0.247 0.000 2.056 159 L HA -0.172 4.168 4.340 0.000 0.000 0.207 159 L C 3.082 179.852 176.870 -0.166 0.000 1.078 159 L CA 0.972 55.615 54.840 -0.328 0.000 0.749 159 L CB -0.592 40.936 42.059 -0.885 0.000 0.901 159 L HN 0.430 nan 8.230 nan 0.000 0.433 160 A N 0.438 123.075 122.820 -0.305 0.000 1.940 160 A HA -0.155 4.165 4.320 0.000 0.000 0.219 160 A C 2.397 179.980 177.584 -0.001 0.000 1.176 160 A CA 1.878 53.861 52.037 -0.091 0.000 0.631 160 A CB -1.198 17.699 19.000 -0.171 0.000 0.814 160 A HN 0.456 nan 8.150 nan 0.000 0.446 161 G N -0.206 108.579 108.800 -0.026 0.000 2.394 161 G HA2 -0.111 3.849 3.960 0.000 0.000 0.215 161 G HA3 -0.111 3.849 3.960 0.000 0.000 0.215 161 G C 1.513 176.419 174.900 0.010 0.000 1.165 161 G CA 0.965 46.063 45.100 -0.002 0.000 0.784 161 G HN 0.471 nan 8.290 nan 0.000 0.535 162 I N 1.527 122.108 120.570 0.018 0.000 2.208 162 I HA -0.209 3.961 4.170 0.000 0.000 0.245 162 I C 3.300 179.444 176.117 0.044 0.000 1.097 162 I CA 0.970 62.290 61.300 0.033 0.000 1.363 162 I CB -0.202 37.823 38.000 0.043 0.000 1.051 162 I HN 0.239 nan 8.210 nan 0.000 0.413 163 A N 0.923 123.795 122.820 0.087 0.000 1.892 163 A HA -0.209 4.111 4.320 0.000 0.000 0.218 163 A C 2.300 179.878 177.584 -0.010 0.000 1.188 163 A CA 1.680 53.736 52.037 0.032 0.000 0.631 163 A CB -0.934 18.095 19.000 0.049 0.000 0.822 163 A HN 0.401 nan 8.150 nan 0.000 0.447 164 L N -0.428 120.797 121.223 0.002 0.000 2.093 164 L HA -0.135 4.205 4.340 0.000 0.000 0.208 164 L C 2.914 179.777 176.870 -0.011 0.000 1.085 164 L CA 1.790 56.624 54.840 -0.010 0.000 0.755 164 L CB -0.533 41.525 42.059 -0.003 0.000 0.904 164 L HN 0.679 nan 8.230 nan 0.000 0.435 165 T N -5.800 108.751 114.554 -0.005 0.000 3.067 165 T HA 0.046 4.396 4.350 0.000 0.000 0.257 165 T C 1.079 175.774 174.700 -0.009 0.000 1.105 165 T CA 0.730 62.826 62.100 -0.006 0.000 1.104 165 T CB 0.180 69.047 68.868 -0.001 0.000 0.925 165 T HN 0.160 nan 8.240 nan 0.000 0.498 166 S N 0.050 115.744 115.700 -0.010 0.000 3.041 166 S HA 0.327 4.797 4.470 0.000 0.000 0.250 166 S C 0.965 175.551 174.600 -0.024 0.000 0.898 166 S CA -0.529 57.664 58.200 -0.012 0.000 1.100 166 S CB 0.556 63.754 63.200 -0.003 0.000 1.149 166 S HN 0.307 nan 8.310 nan 0.000 0.540 167 S N 1.767 117.444 115.700 -0.039 0.000 2.501 167 S HA 0.164 4.634 4.470 0.000 0.000 0.220 167 S C 0.977 175.542 174.600 -0.059 0.000 0.997 167 S CA 0.030 58.191 58.200 -0.065 0.000 0.919 167 S CB 0.170 63.314 63.200 -0.093 0.000 0.778 167 S HN 0.468 nan 8.310 nan 0.000 0.523 168 R N 1.616 122.091 120.500 -0.042 0.000 2.623 168 R HA 0.059 4.399 4.340 0.000 0.000 0.271 168 R C -1.866 174.414 176.300 -0.034 0.000 1.043 168 R CA -1.208 54.870 56.100 -0.036 0.000 1.083 168 R CB -0.279 30.006 30.300 -0.026 0.000 0.974 168 R HN 0.034 nan 8.270 nan 0.000 0.436 169 P HA -0.242 nan 4.420 nan 0.000 0.217 169 P C 0.614 177.902 177.300 -0.021 0.000 1.151 169 P CA 1.530 64.614 63.100 -0.028 0.000 0.849 169 P CB 0.032 31.718 31.700 -0.025 0.000 0.787 170 D N -0.941 119.448 120.400 -0.018 0.000 2.371 170 D HA -0.149 4.491 4.640 0.000 0.000 0.221 170 D C 1.070 177.363 176.300 -0.013 0.000 0.986 170 D CA 0.703 54.694 54.000 -0.014 0.000 0.899 170 D CB -0.401 40.392 40.800 -0.012 0.000 0.902 170 D HN 0.321 nan 8.370 nan 0.000 0.530 171 Q N -0.236 119.555 119.800 -0.015 0.000 2.220 171 Q HA 0.149 4.489 4.340 0.000 0.000 0.205 171 Q C 1.514 177.507 176.000 -0.011 0.000 0.865 171 Q CA -0.377 55.419 55.803 -0.013 0.000 0.960 171 Q CB 0.615 29.345 28.738 -0.014 0.000 1.097 171 Q HN -0.012 nan 8.270 nan 0.000 0.493 172 R N 1.493 121.985 120.500 -0.013 0.000 2.096 172 R HA -0.102 4.238 4.340 0.000 0.000 0.235 172 R C 1.881 178.178 176.300 -0.006 0.000 1.127 172 R CA 1.755 57.847 56.100 -0.012 0.000 0.968 172 R CB -0.406 29.885 30.300 -0.015 0.000 0.861 172 R HN 0.274 nan 8.270 nan 0.000 0.440 173 A N 0.239 123.056 122.820 -0.004 0.000 1.877 173 A HA -0.228 4.092 4.320 0.000 0.000 0.216 173 A C 2.140 179.725 177.584 0.001 0.000 1.186 173 A CA 1.588 53.625 52.037 -0.001 0.000 0.620 173 A CB -0.733 18.266 19.000 -0.001 0.000 0.822 173 A HN 0.594 nan 8.150 nan 0.000 0.443 174 Q N -0.371 119.429 119.800 -0.000 0.000 2.061 174 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 174 Q C 2.157 178.159 176.000 0.004 0.000 0.984 174 Q CA 1.916 57.719 55.803 0.001 0.000 0.846 174 Q CB -0.408 28.330 28.738 -0.001 0.000 0.902 174 Q HN 0.578 nan 8.270 nan 0.000 0.421 175 A N 0.727 123.549 122.820 0.003 0.000 1.908 175 A HA -0.264 4.056 4.320 0.000 0.000 0.218 175 A C 1.808 179.401 177.584 0.015 0.000 1.181 175 A CA 1.877 53.919 52.037 0.010 0.000 0.627 175 A CB -0.609 18.393 19.000 0.005 0.000 0.818 175 A HN 0.600 nan 8.150 nan 0.000 0.445 176 E N -0.780 119.427 120.200 0.011 0.000 2.072 176 E HA -0.147 4.203 4.350 0.000 0.000 0.191 176 E C 2.371 178.980 176.600 0.015 0.000 0.985 176 E CA 1.017 57.425 56.400 0.014 0.000 0.801 176 E CB -0.135 29.571 29.700 0.010 0.000 0.750 176 E HN 0.539 nan 8.360 nan 0.000 0.452 177 R N 0.325 120.832 120.500 0.011 0.000 2.092 177 R HA -0.070 4.270 4.340 0.000 0.000 0.231 177 R C 2.406 178.713 176.300 0.011 0.000 1.119 177 R CA 0.801 56.907 56.100 0.010 0.000 0.970 177 R CB -0.209 30.095 30.300 0.007 0.000 0.864 177 R HN 0.184 nan 8.270 nan 0.000 0.440 178 L N 0.497 121.727 121.223 0.012 0.000 2.093 178 L HA -0.150 4.190 4.340 0.000 0.000 0.208 178 L C 2.324 179.203 176.870 0.015 0.000 1.085 178 L CA 1.007 55.854 54.840 0.012 0.000 0.755 178 L CB -0.334 41.732 42.059 0.011 0.000 0.904 178 L HN 0.196 nan 8.230 nan 0.000 0.435 179 L N -0.452 120.784 121.223 0.022 0.000 2.046 179 L HA -0.252 4.088 4.340 0.000 0.000 0.208 179 L C 2.200 179.085 176.870 0.025 0.000 1.077 179 L CA 1.147 56.004 54.840 0.028 0.000 0.747 179 L CB -0.590 41.493 42.059 0.040 0.000 0.896 179 L HN 0.286 nan 8.230 nan 0.000 0.432 180 D N -0.152 120.261 120.400 0.021 0.000 2.144 180 D HA -0.179 4.461 4.640 0.000 0.000 0.199 180 D C 2.009 178.318 176.300 0.015 0.000 0.984 180 D CA 1.002 55.014 54.000 0.019 0.000 0.834 180 D CB -0.102 40.708 40.800 0.016 0.000 0.955 180 D HN 0.129 nan 8.370 nan 0.000 0.465 181 L N 0.789 122.019 121.223 0.012 0.000 2.027 181 L HA -0.127 4.213 4.340 0.000 0.000 0.206 181 L C 2.342 179.217 176.870 0.008 0.000 1.074 181 L CA 1.379 56.224 54.840 0.009 0.000 0.745 181 L CB -0.652 41.411 42.059 0.007 0.000 0.898 181 L HN 0.064 nan 8.230 nan 0.000 0.433 182 V N -2.778 117.141 119.914 0.008 0.000 2.453 182 V HA -0.190 3.930 4.120 0.000 0.000 0.247 182 V C 2.402 178.501 176.094 0.009 0.000 1.048 182 V CA 1.692 63.995 62.300 0.005 0.000 1.049 182 V CB -1.023 30.800 31.823 -0.001 0.000 0.672 182 V HN 0.444 nan 8.190 nan 0.000 0.457 183 L N 0.307 121.539 121.223 0.016 0.000 2.083 183 L HA -0.125 4.215 4.340 0.000 0.000 0.209 183 L C 2.560 179.439 176.870 0.014 0.000 1.083 183 L CA 1.944 56.796 54.840 0.019 0.000 0.752 183 L CB -0.831 41.245 42.059 0.029 0.000 0.899 183 L HN 0.299 nan 8.230 nan 0.000 0.433 184 D N 0.140 120.548 120.400 0.012 0.000 2.178 184 D HA -0.130 4.510 4.640 0.000 0.000 0.201 184 D C 2.139 178.443 176.300 0.007 0.000 0.980 184 D CA 1.334 55.340 54.000 0.009 0.000 0.842 184 D CB -0.305 40.500 40.800 0.009 0.000 0.948 184 D HN 0.336 nan 8.370 nan 0.000 0.472 185 G N 0.211 109.015 108.800 0.006 0.000 2.498 185 G HA2 -0.162 3.798 3.960 0.000 0.000 0.219 185 G HA3 -0.162 3.798 3.960 0.000 0.000 0.219 185 G C 1.461 176.363 174.900 0.003 0.000 1.119 185 G CA 0.151 45.254 45.100 0.004 0.000 0.766 185 G HN 0.294 nan 8.290 nan 0.000 0.552 186 L N -0.374 120.852 121.223 0.004 0.000 2.592 186 L HA 0.231 4.571 4.340 0.000 0.000 0.227 186 L C 1.278 178.149 176.870 0.002 0.000 1.127 186 L CA -0.321 54.521 54.840 0.002 0.000 0.884 186 L CB 0.025 42.086 42.059 0.003 0.000 1.065 186 L HN 0.060 nan 8.230 nan 0.000 0.457 187 R N 1.032 121.534 120.500 0.004 0.000 2.570 187 R HA 0.129 4.470 4.340 0.000 0.000 0.277 187 R C -1.874 174.427 176.300 0.002 0.000 1.039 187 R CA -1.508 54.594 56.100 0.003 0.000 1.065 187 R CB -0.061 30.241 30.300 0.005 0.000 0.964 187 R HN -0.090 nan 8.270 nan 0.000 0.428 188 P HA 0.000 nan 4.420 nan 0.000 0.216 188 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 188 P CB 0.000 31.700 31.700 -0.000 0.000 0.726