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_B 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 LRPTA 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 0.083 0.000 1.280 16 N CA 0.000 53.083 53.050 0.054 0.000 0.885 16 N CB 0.000 nan 38.487 nan 0.000 1.341 17 R N 0.729 121.285 120.500 0.094 0.000 2.062 17 R HA -0.081 4.259 4.340 0.000 0.000 0.231 17 R C 0.985 177.352 176.300 0.112 0.000 1.136 17 R CA 2.128 58.316 56.100 0.147 0.000 0.948 17 R CB -0.382 29.999 30.300 0.135 0.000 0.845 17 R HN 0.424 nan 8.270 nan 0.000 0.430 18 D N 0.346 120.789 120.400 0.072 0.000 2.149 18 D HA -0.144 4.496 4.640 0.000 0.000 0.198 18 D C 1.734 178.055 176.300 0.035 0.000 0.990 18 D CA 1.308 55.336 54.000 0.047 0.000 0.839 18 D CB 0.071 40.892 40.800 0.035 0.000 0.948 18 D HN 0.221 nan 8.370 nan 0.000 0.460 19 K N -0.239 120.184 120.400 0.038 0.000 2.057 19 K HA -0.033 4.287 4.320 0.000 0.000 0.206 19 K C 2.247 178.859 176.600 0.020 0.000 1.050 19 K CA 0.610 56.912 56.287 0.026 0.000 0.935 19 K CB -0.017 32.499 32.500 0.027 0.000 0.715 19 K HN 0.163 nan 8.250 nan 0.000 0.439 20 I N 1.069 121.661 120.570 0.037 0.000 2.179 20 I HA -0.302 3.868 4.170 0.000 0.000 0.242 20 I C 2.096 178.188 176.117 -0.042 0.000 1.088 20 I CA 1.259 62.567 61.300 0.014 0.000 1.357 20 I CB -0.188 37.860 38.000 0.080 0.000 1.051 20 I HN 0.138 nan 8.210 nan 0.000 0.409 21 L N 0.278 121.481 121.223 -0.032 0.000 2.093 21 L HA -0.163 4.177 4.340 0.000 0.000 0.208 21 L C 2.850 179.709 176.870 -0.019 0.000 1.085 21 L CA 1.166 55.973 54.840 -0.055 0.000 0.755 21 L CB -0.803 41.242 42.059 -0.022 0.000 0.904 21 L HN 0.231 nan 8.230 nan 0.000 0.435 22 A N 0.363 123.179 122.820 -0.006 0.000 1.877 22 A HA -0.184 4.136 4.320 0.000 0.000 0.216 22 A C 2.566 180.143 177.584 -0.012 0.000 1.186 22 A CA 1.832 53.866 52.037 -0.004 0.000 0.620 22 A CB -0.731 18.268 19.000 -0.002 0.000 0.822 22 A HN 0.389 nan 8.150 nan 0.000 0.443 23 A N -0.155 122.652 122.820 -0.023 0.000 1.902 23 A HA 0.133 4.453 4.320 0.000 0.000 0.217 23 A C 2.523 180.066 177.584 -0.068 0.000 1.181 23 A CA 2.225 54.237 52.037 -0.042 0.000 0.623 23 A CB -1.083 17.891 19.000 -0.043 0.000 0.818 23 A HN 1.104 nan 8.150 nan 0.000 0.443 24 A N -0.513 122.272 122.820 -0.058 0.000 1.883 24 A HA -0.063 4.257 4.320 0.000 0.000 0.217 24 A C 2.248 179.892 177.584 0.100 0.000 1.186 24 A CA 1.957 53.978 52.037 -0.026 0.000 0.624 24 A CB -1.083 17.952 19.000 0.058 0.000 0.822 24 A HN 0.431 nan 8.150 nan 0.000 0.444 25 V N 0.001 119.970 119.914 0.091 0.000 2.287 25 V HA -0.287 3.833 4.120 0.000 0.000 0.248 25 V C 2.668 178.801 176.094 0.065 0.000 1.053 25 V CA 2.407 64.772 62.300 0.109 0.000 1.027 25 V CB -0.822 31.038 31.823 0.061 0.000 0.646 25 V HN 0.663 nan 8.190 nan 0.000 0.447 26 R N -0.228 120.278 120.500 0.009 0.000 2.080 26 R HA -0.150 4.190 4.340 0.000 0.000 0.236 26 R C 2.196 178.476 176.300 -0.033 0.000 1.137 26 R CA 2.034 58.125 56.100 -0.014 0.000 0.943 26 R CB -0.312 29.971 30.300 -0.029 0.000 0.846 26 R HN 0.410 nan 8.270 nan 0.000 0.431 27 V N 0.374 120.232 119.914 -0.094 0.000 2.379 27 V HA -0.179 3.941 4.120 0.000 0.000 0.245 27 V C 2.034 178.030 176.094 -0.164 0.000 1.044 27 V CA 1.511 63.708 62.300 -0.172 0.000 1.036 27 V CB -0.562 31.087 31.823 -0.291 0.000 0.664 27 V HN 0.213 nan 8.190 nan 0.000 0.453 28 F N 1.563 121.497 119.950 -0.027 0.000 2.186 28 F HA -0.145 4.382 4.527 0.000 0.000 0.299 28 F C 2.791 178.575 175.800 -0.028 0.000 1.090 28 F CA 1.493 59.475 58.000 -0.030 0.000 1.307 28 F CB -0.938 38.041 39.000 -0.035 0.000 1.019 28 F HN 0.275 nan 8.300 nan 0.000 0.489 29 S N -0.698 115.088 115.700 0.143 0.000 2.423 29 S HA -0.139 4.331 4.470 0.000 0.000 0.231 29 S C 1.761 176.382 174.600 0.034 0.000 1.014 29 S CA 1.131 59.371 58.200 0.068 0.000 0.965 29 S CB -0.494 62.725 63.200 0.032 0.000 0.785 29 S HN 0.496 nan 8.310 nan 0.000 0.495 30 E N 0.774 120.986 120.200 0.019 0.000 2.076 30 E HA -0.019 4.331 4.350 0.000 0.000 0.190 30 E C 1.558 178.163 176.600 0.010 0.000 0.979 30 E CA 1.201 57.602 56.400 0.003 0.000 0.807 30 E CB 0.089 29.780 29.700 -0.014 0.000 0.761 30 E HN 0.597 nan 8.360 nan 0.000 0.454 31 E N -0.602 119.607 120.200 0.016 0.000 2.562 31 E HA 0.212 4.562 4.350 0.000 0.000 0.214 31 E C 0.725 177.356 176.600 0.052 0.000 0.979 31 E CA 0.289 56.700 56.400 0.017 0.000 1.002 31 E CB 0.657 30.350 29.700 -0.012 0.000 1.048 31 E HN 0.512 nan 8.360 nan 0.000 0.488 32 G N 0.981 109.843 108.800 0.103 0.000 2.652 32 G HA2 -0.425 3.535 3.960 0.000 0.000 0.318 32 G HA3 -0.425 3.535 3.960 0.000 0.000 0.318 32 G C 1.484 176.504 174.900 0.199 0.000 1.295 32 G CA 1.331 46.516 45.100 0.141 0.000 0.999 32 G HN 1.210 nan 8.290 nan 0.000 0.548 33 L N -0.594 120.691 121.223 0.104 0.000 2.610 33 L HA 0.533 4.873 4.340 0.000 0.000 0.232 33 L C 2.745 179.632 176.870 0.027 0.000 1.149 33 L CA 2.721 57.613 54.840 0.087 0.000 0.872 33 L CB -2.013 nan 42.059 nan 0.000 0.992 33 L HN 1.467 nan 8.230 nan 0.000 0.447 34 D N -0.520 119.884 120.400 0.006 0.000 2.349 34 D HA 0.504 5.144 4.640 0.000 0.000 0.224 34 D C 1.207 177.435 176.300 -0.121 0.000 1.029 34 D CA 0.585 54.550 54.000 -0.058 0.000 0.879 34 D CB -0.115 nan 40.800 nan 0.000 0.906 34 D HN 1.109 nan 8.370 nan 0.000 0.528 35 A N 0.442 123.221 122.820 -0.067 0.000 2.520 35 A HA 0.451 4.771 4.320 0.000 0.000 0.245 35 A C -0.325 177.139 177.584 -0.200 0.000 1.072 35 A CA 0.076 52.024 52.037 -0.148 0.000 0.761 35 A CB -0.363 18.436 19.000 -0.334 0.000 1.004 35 A HN 0.617 nan 8.150 nan 0.000 0.499 36 H N 1.942 120.953 119.070 -0.099 0.000 2.527 36 H HA 0.330 4.886 4.556 0.000 0.000 0.321 36 H C 1.041 176.312 175.328 -0.096 0.000 1.087 36 H CA -0.360 55.650 56.048 -0.062 0.000 1.337 36 H CB 1.146 30.880 29.762 -0.046 0.000 1.440 36 H HN 0.596 nan 8.280 nan 0.000 0.490 37 L N 2.300 123.556 121.223 0.055 0.000 2.131 37 L HA -0.149 4.191 4.340 0.000 0.000 0.210 37 L C 2.683 179.569 176.870 0.026 0.000 1.092 37 L CA 1.473 56.326 54.840 0.022 0.000 0.759 37 L CB -0.574 41.533 42.059 0.080 0.000 0.903 37 L HN 0.857 nan 8.230 nan 0.000 0.435 38 E N 1.016 121.248 120.200 0.054 0.000 2.130 38 E HA -0.320 4.030 4.350 0.000 0.000 0.196 38 E C 2.194 178.791 176.600 -0.004 0.000 0.998 38 E CA 1.801 58.215 56.400 0.024 0.000 0.806 38 E CB -0.704 29.002 29.700 0.010 0.000 0.738 38 E HN 0.525 nan 8.360 nan 0.000 0.459 39 R N -0.324 120.170 120.500 -0.009 0.000 2.075 39 R HA 0.012 4.352 4.340 0.000 0.000 0.232 39 R C 2.488 178.751 176.300 -0.062 0.000 1.126 39 R CA 1.509 57.586 56.100 -0.039 0.000 0.963 39 R CB -0.422 29.855 30.300 -0.039 0.000 0.858 39 R HN 0.499 nan 8.270 nan 0.000 0.435 40 I N 0.675 121.189 120.570 -0.093 0.000 2.142 40 I HA -0.238 3.932 4.170 0.000 0.000 0.240 40 I C 2.577 178.666 176.117 -0.047 0.000 1.078 40 I CA 1.306 62.542 61.300 -0.106 0.000 1.343 40 I CB -0.530 37.369 38.000 -0.167 0.000 1.046 40 I HN 0.311 nan 8.210 nan 0.000 0.405 41 A N 0.966 123.776 122.820 -0.017 0.000 1.917 41 A HA -0.296 4.024 4.320 0.000 0.000 0.219 41 A C 2.435 180.021 177.584 0.003 0.000 1.182 41 A CA 2.273 54.318 52.037 0.013 0.000 0.633 41 A CB -0.784 18.236 19.000 0.033 0.000 0.819 41 A HN 0.419 nan 8.150 nan 0.000 0.448 42 R N -0.275 120.219 120.500 -0.009 0.000 2.081 42 R HA -0.142 4.198 4.340 0.000 0.000 0.235 42 R C 2.019 178.311 176.300 -0.014 0.000 1.131 42 R CA 1.785 57.878 56.100 -0.011 0.000 0.960 42 R CB -0.292 29.997 30.300 -0.019 0.000 0.856 42 R HN 0.665 nan 8.270 nan 0.000 0.436 43 E N -0.278 119.908 120.200 -0.023 0.000 2.107 43 E HA -0.110 4.240 4.350 0.000 0.000 0.191 43 E C 1.730 178.322 176.600 -0.014 0.000 0.982 43 E CA 0.942 57.328 56.400 -0.023 0.000 0.809 43 E CB 0.017 29.695 29.700 -0.037 0.000 0.756 43 E HN 0.488 nan 8.360 nan 0.000 0.459 44 A N 0.480 123.294 122.820 -0.010 0.000 2.209 44 A HA 0.117 4.437 4.320 0.000 0.000 0.212 44 A C 1.728 179.319 177.584 0.012 0.000 1.158 44 A CA 0.931 52.971 52.037 0.004 0.000 0.742 44 A CB -0.474 18.534 19.000 0.013 0.000 0.790 44 A HN 0.331 nan 8.150 nan 0.000 0.472 45 G N -1.394 107.411 108.800 0.008 0.000 2.198 45 G HA2 -0.162 3.798 3.960 0.000 0.000 0.260 45 G HA3 -0.162 3.798 3.960 0.000 0.000 0.260 45 G C 0.034 174.945 174.900 0.019 0.000 1.025 45 G CA 0.401 45.508 45.100 0.011 0.000 0.769 45 G HN 0.900 nan 8.290 nan 0.000 0.507 46 V N -0.480 119.449 119.914 0.026 0.000 2.864 46 V HA 0.862 4.982 4.120 0.000 0.000 0.314 46 V C 1.158 177.274 176.094 0.038 0.000 1.073 46 V CA -0.328 61.995 62.300 0.037 0.000 0.956 46 V CB 1.900 33.756 31.823 0.056 0.000 1.023 46 V HN 0.752 nan 8.190 nan 0.000 0.435 47 G N 1.112 109.936 108.800 0.040 0.000 2.483 47 G HA2 0.321 4.281 3.960 0.000 0.000 0.248 47 G HA3 0.321 4.281 3.960 0.000 0.000 0.248 47 G C 0.909 175.843 174.900 0.057 0.000 1.248 47 G CA 0.137 45.261 45.100 0.039 0.000 0.838 47 G HN 0.736 nan 8.290 nan 0.000 0.566 48 S N 1.385 117.117 115.700 0.054 0.000 2.402 48 S HA -0.108 4.362 4.470 0.000 0.000 0.229 48 S C 2.623 177.289 174.600 0.110 0.000 1.021 48 S CA 1.217 59.463 58.200 0.078 0.000 0.974 48 S CB -0.318 62.917 63.200 0.058 0.000 0.800 48 S HN 0.842 nan 8.310 nan 0.000 0.484 49 G N 1.886 110.736 108.800 0.082 0.000 2.446 49 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 49 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 49 G C 1.452 176.436 174.900 0.140 0.000 1.168 49 G CA 1.643 46.806 45.100 0.104 0.000 0.771 49 G HN 0.510 nan 8.290 nan 0.000 0.551 50 T N 1.107 115.723 114.554 0.103 0.000 2.699 50 T HA -0.185 4.165 4.350 0.000 0.000 0.268 50 T C 2.239 177.017 174.700 0.131 0.000 1.036 50 T CA 1.314 63.470 62.100 0.094 0.000 1.147 50 T CB -0.244 68.668 68.868 0.074 0.000 0.862 50 T HN 0.139 nan 8.240 nan 0.000 0.446 51 L N -0.106 121.221 121.223 0.173 0.000 2.027 51 L HA 0.018 4.358 4.340 0.000 0.000 0.206 51 L C 2.209 179.247 176.870 0.279 0.000 1.074 51 L CA 1.571 56.562 54.840 0.251 0.000 0.745 51 L CB -0.696 41.486 42.059 0.205 0.000 0.898 51 L HN 0.291 nan 8.230 nan 0.000 0.433 52 Y N -0.358 120.014 120.300 0.120 0.000 2.200 52 Y HA -0.262 4.288 4.550 0.000 0.000 0.290 52 Y C 2.834 178.764 175.900 0.051 0.000 1.137 52 Y CA 1.893 60.051 58.100 0.096 0.000 1.163 52 Y CB -0.275 38.224 38.460 0.065 0.000 0.988 52 Y HN -0.040 nan 8.280 nan 0.000 0.518 53 R N -0.100 120.476 120.500 0.126 0.000 2.096 53 R HA -0.192 4.148 4.340 0.000 0.000 0.240 53 R C 2.139 178.342 176.300 -0.163 0.000 1.139 53 R CA 1.744 57.843 56.100 -0.003 0.000 0.952 53 R CB -1.787 28.536 30.300 0.038 0.000 0.854 53 R HN 0.683 nan 8.270 nan 0.000 0.436 54 N N -1.025 117.555 118.700 -0.200 0.000 2.333 54 N HA 0.086 4.826 4.740 0.000 0.000 0.178 54 N C 0.151 175.114 175.510 -0.911 0.000 1.018 54 N CA 0.935 53.658 53.050 -0.546 0.000 0.882 54 N CB 0.065 38.184 38.487 -0.615 0.000 0.984 54 N HN 0.396 nan 8.380 nan 0.000 0.434 55 F N -0.718 119.173 119.950 -0.098 0.000 2.959 55 F HA 0.423 4.950 4.527 -0.000 0.000 0.379 55 F C -2.524 173.152 175.800 -0.207 0.000 1.215 55 F CA -2.133 55.805 58.000 -0.103 0.000 1.190 55 F CB 2.118 41.104 39.000 -0.023 0.000 1.574 55 F HN -0.050 nan 8.300 nan 0.000 0.575 56 P HA 0.079 nan 4.420 nan 0.000 0.249 56 P C 0.023 177.182 177.300 -0.235 0.000 1.241 56 P CA 0.669 63.420 63.100 -0.582 0.000 0.781 56 P CB 0.544 31.964 31.700 -0.467 0.000 1.088 57 T N -1.163 113.372 114.554 -0.032 0.000 2.982 57 T HA 0.213 4.563 4.350 0.000 0.000 0.321 57 T C 0.667 175.411 174.700 0.074 0.000 1.229 57 T CA -0.580 61.542 62.100 0.038 0.000 1.044 57 T CB 2.003 70.878 68.868 0.012 0.000 1.184 57 T HN -0.196 nan 8.240 nan 0.000 0.477 58 R N 1.417 121.965 120.500 0.079 0.000 2.081 58 R HA -0.102 4.238 4.340 0.000 0.000 0.235 58 R C 1.785 178.075 176.300 -0.017 0.000 1.131 58 R CA 1.949 58.097 56.100 0.079 0.000 0.960 58 R CB 0.076 30.428 30.300 0.087 0.000 0.856 58 R HN 0.647 nan 8.270 nan 0.000 0.436 59 E N 0.405 120.580 120.200 -0.042 0.000 2.150 59 E HA -0.147 4.203 4.350 0.000 0.000 0.193 59 E C 1.747 178.306 176.600 -0.069 0.000 0.985 59 E CA 1.193 57.535 56.400 -0.097 0.000 0.814 59 E CB -0.423 29.227 29.700 -0.084 0.000 0.752 59 E HN 0.447 nan 8.360 nan 0.000 0.466 60 A N 1.606 124.426 122.820 -0.001 0.000 1.930 60 A HA -0.071 4.249 4.320 0.000 0.000 0.217 60 A C 2.249 179.884 177.584 0.084 0.000 1.175 60 A CA 1.215 53.288 52.037 0.061 0.000 0.627 60 A CB -0.606 18.458 19.000 0.105 0.000 0.815 60 A HN 0.238 nan 8.150 nan 0.000 0.443 61 L N 0.101 121.342 121.223 0.030 0.000 2.017 61 L HA -0.124 4.216 4.340 0.000 0.000 0.208 61 L C 2.249 179.019 176.870 -0.166 0.000 1.073 61 L CA 1.819 56.551 54.840 -0.180 0.000 0.745 61 L CB -0.498 41.509 42.059 -0.087 0.000 0.894 61 L HN 0.437 nan 8.230 nan 0.000 0.432 62 I N -0.467 119.970 120.570 -0.222 0.000 2.163 62 I HA -0.323 3.847 4.170 0.000 0.000 0.243 62 I C 2.558 178.570 176.117 -0.176 0.000 1.085 62 I CA 1.806 62.884 61.300 -0.370 0.000 1.347 62 I CB -0.429 37.219 38.000 -0.587 0.000 1.044 62 I HN 0.445 nan 8.210 nan 0.000 0.408 63 E N 1.296 121.416 120.200 -0.133 0.000 2.038 63 E HA -0.283 4.067 4.350 0.000 0.000 0.195 63 E C 2.270 178.887 176.600 0.027 0.000 1.000 63 E CA 1.554 57.919 56.400 -0.058 0.000 0.803 63 E CB -0.118 29.549 29.700 -0.055 0.000 0.750 63 E HN 0.469 nan 8.360 nan 0.000 0.448 64 A N 1.219 124.057 122.820 0.031 0.000 1.908 64 A HA -0.165 4.156 4.320 0.000 0.000 0.218 64 A C 2.427 180.025 177.584 0.022 0.000 1.181 64 A CA 2.120 54.198 52.037 0.069 0.000 0.627 64 A CB -0.936 18.173 19.000 0.182 0.000 0.818 64 A HN 0.464 nan 8.150 nan 0.000 0.445 65 A N -1.465 121.337 122.820 -0.030 0.000 1.877 65 A HA -0.132 4.188 4.320 0.000 0.000 0.216 65 A C 2.170 179.787 177.584 0.055 0.000 1.186 65 A CA 1.739 53.776 52.037 0.000 0.000 0.620 65 A CB -0.910 18.108 19.000 0.031 0.000 0.822 65 A HN 0.747 nan 8.150 nan 0.000 0.443 66 Y N 0.544 120.824 120.300 -0.034 0.000 2.128 66 Y HA -0.226 4.324 4.550 0.000 0.000 0.284 66 Y C 2.545 178.466 175.900 0.036 0.000 1.154 66 Y CA 2.209 60.311 58.100 0.002 0.000 1.149 66 Y CB -0.285 38.141 38.460 -0.056 0.000 0.976 66 Y HN 0.251 nan 8.280 nan 0.000 0.505 67 R N 0.065 120.580 120.500 0.026 0.000 2.096 67 R HA -0.190 4.150 4.340 0.000 0.000 0.235 67 R C 2.317 178.573 176.300 -0.073 0.000 1.127 67 R CA 1.321 57.400 56.100 -0.035 0.000 0.968 67 R CB -0.578 29.754 30.300 0.054 0.000 0.861 67 R HN 0.495 nan 8.270 nan 0.000 0.440 68 N N 0.998 119.679 118.700 -0.033 0.000 2.166 68 N HA -0.217 4.523 4.740 0.000 0.000 0.186 68 N C 1.740 177.213 175.510 -0.063 0.000 1.019 68 N CA 1.315 54.350 53.050 -0.025 0.000 0.856 68 N CB 0.167 38.657 38.487 0.006 0.000 0.993 68 N HN 0.156 nan 8.380 nan 0.000 0.426 69 E N 0.617 120.760 120.200 -0.095 0.000 2.051 69 E HA -0.097 4.253 4.350 0.000 0.000 0.192 69 E C 2.020 178.510 176.600 -0.184 0.000 0.991 69 E CA 1.082 57.424 56.400 -0.097 0.000 0.799 69 E CB -0.242 29.430 29.700 -0.048 0.000 0.748 69 E HN 0.132 nan 8.360 nan 0.000 0.449 70 V N 0.918 120.643 119.914 -0.315 0.000 2.287 70 V HA -0.290 3.830 4.120 0.000 0.000 0.248 70 V C 2.410 178.397 176.094 -0.178 0.000 1.053 70 V CA 2.015 64.093 62.300 -0.371 0.000 1.027 70 V CB -1.025 30.576 31.823 -0.370 0.000 0.646 70 V HN 0.495 nan 8.190 nan 0.000 0.447 71 A N -0.330 122.427 122.820 -0.105 0.000 1.898 71 A HA -0.204 4.116 4.320 0.000 0.000 0.216 71 A C 2.363 179.939 177.584 -0.015 0.000 1.181 71 A CA 1.680 53.695 52.037 -0.037 0.000 0.620 71 A CB -0.495 18.495 19.000 -0.017 0.000 0.819 71 A HN 0.501 nan 8.150 nan 0.000 0.442 72 R N -1.140 119.343 120.500 -0.029 0.000 2.096 72 R HA -0.131 4.209 4.340 0.000 0.000 0.235 72 R C 2.119 178.427 176.300 0.014 0.000 1.127 72 R CA 1.453 57.550 56.100 -0.005 0.000 0.968 72 R CB -0.574 29.717 30.300 -0.015 0.000 0.861 72 R HN 0.510 nan 8.270 nan 0.000 0.440 73 L N 0.560 121.766 121.223 -0.030 0.000 2.017 73 L HA -0.195 4.145 4.340 0.000 0.000 0.208 73 L C 2.103 179.138 176.870 0.275 0.000 1.073 73 L CA 1.759 56.597 54.840 -0.003 0.000 0.745 73 L CB -0.549 41.386 42.059 -0.207 0.000 0.894 73 L HN 0.175 nan 8.230 nan 0.000 0.432 74 C N -0.142 119.273 119.300 0.191 0.000 2.440 74 C HA -0.086 4.374 4.460 0.000 0.000 0.278 74 C C 2.079 177.159 174.990 0.150 0.000 1.295 74 C CA 0.743 59.890 59.018 0.215 0.000 1.738 74 C CB -1.126 26.677 27.740 0.105 0.000 1.987 74 C HN 0.570 nan 8.230 nan 0.000 0.492 75 D N 0.773 121.237 120.400 0.106 0.000 2.355 75 D HA -0.021 4.619 4.640 0.000 0.000 0.218 75 D C 2.114 178.465 176.300 0.085 0.000 1.004 75 D CA 0.889 54.931 54.000 0.069 0.000 0.880 75 D CB -0.239 40.588 40.800 0.045 0.000 0.911 75 D HN 0.621 nan 8.370 nan 0.000 0.528 76 S N -0.637 115.147 115.700 0.141 0.000 2.481 76 S HA -0.053 4.417 4.470 0.000 0.000 0.231 76 S C 2.027 176.713 174.600 0.143 0.000 0.996 76 S CA 0.186 58.477 58.200 0.152 0.000 0.942 76 S CB -0.234 63.089 63.200 0.206 0.000 0.768 76 S HN 0.030 nan 8.310 nan 0.000 0.520 77 V N 3.174 123.150 119.914 0.104 0.000 2.295 77 V HA -0.052 4.068 4.120 0.000 0.000 0.246 77 V C -0.284 175.806 176.094 -0.007 0.000 1.049 77 V CA 1.831 64.128 62.300 -0.005 0.000 1.024 77 V CB -1.668 30.068 31.823 -0.145 0.000 0.648 77 V HN 0.389 nan 8.190 nan 0.000 0.447 78 P HA -0.122 nan 4.420 nan 0.000 0.215 78 P C 1.733 179.039 177.300 0.011 0.000 1.157 78 P CA 1.913 65.011 63.100 -0.002 0.000 0.868 78 P CB -0.360 31.340 31.700 0.000 0.000 0.788 79 G N -0.231 108.584 108.800 0.026 0.000 2.418 79 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 79 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 79 G C 1.529 176.450 174.900 0.035 0.000 1.158 79 G CA 0.542 45.660 45.100 0.030 0.000 0.771 79 G HN 0.217 nan 8.290 nan 0.000 0.545 80 L N -0.192 121.061 121.223 0.050 0.000 2.046 80 L HA 0.025 4.365 4.340 0.000 0.000 0.208 80 L C 2.831 179.720 176.870 0.032 0.000 1.077 80 L CA 0.525 55.399 54.840 0.056 0.000 0.747 80 L CB -0.323 41.795 42.059 0.098 0.000 0.896 80 L HN 0.174 nan 8.230 nan 0.000 0.432 81 L N -0.586 120.644 121.223 0.013 0.000 2.201 81 L HA -0.132 4.208 4.340 0.000 0.000 0.212 81 L C 2.724 179.596 176.870 0.002 0.000 1.105 81 L CA 0.775 55.614 54.840 -0.001 0.000 0.775 81 L CB -0.565 41.481 42.059 -0.021 0.000 0.913 81 L HN 0.222 nan 8.230 nan 0.000 0.440 82 A N -0.648 122.176 122.820 0.007 0.000 2.014 82 A HA -0.104 4.216 4.320 0.000 0.000 0.218 82 A C 2.116 179.707 177.584 0.011 0.000 1.163 82 A CA 1.167 53.208 52.037 0.007 0.000 0.652 82 A CB -0.070 18.936 19.000 0.009 0.000 0.808 82 A HN 0.294 nan 8.150 nan 0.000 0.449 83 E N -1.139 119.070 120.200 0.016 0.000 2.389 83 E HA 0.303 4.653 4.350 0.000 0.000 0.199 83 E C -0.047 176.564 176.600 0.017 0.000 0.978 83 E CA 0.245 56.655 56.400 0.017 0.000 0.912 83 E CB 0.328 30.041 29.700 0.022 0.000 0.907 83 E HN 0.528 nan 8.360 nan 0.000 0.494 84 L N 1.339 122.573 121.223 0.019 0.000 2.354 84 L HA 0.416 4.756 4.340 0.000 0.000 0.264 84 L C -2.482 174.396 176.870 0.013 0.000 1.008 84 L CA -2.418 52.434 54.840 0.019 0.000 0.819 84 L CB 2.058 44.134 42.059 0.029 0.000 1.339 84 L HN -0.258 nan 8.230 nan 0.000 0.420 85 P HA 0.049 nan 4.420 nan 0.000 0.267 85 P C -2.090 175.214 177.300 0.007 0.000 1.200 85 P CA -0.948 62.156 63.100 0.007 0.000 0.772 85 P CB 0.059 31.764 31.700 0.008 0.000 0.855 86 P HA -0.193 nan 4.420 nan 0.000 0.217 86 P C 1.070 178.369 177.300 -0.001 0.000 1.150 86 P CA 1.597 64.693 63.100 -0.006 0.000 0.832 86 P CB -0.279 31.410 31.700 -0.017 0.000 0.787 87 A N 0.522 123.344 122.820 0.003 0.000 1.933 87 A HA -0.186 4.134 4.320 0.000 0.000 0.218 87 A C 2.215 179.813 177.584 0.025 0.000 1.175 87 A CA 1.457 53.500 52.037 0.010 0.000 0.628 87 A CB -1.125 17.880 19.000 0.008 0.000 0.814 87 A HN 0.189 nan 8.150 nan 0.000 0.444 88 E N -0.285 119.930 120.200 0.025 0.000 2.107 88 E HA -0.027 4.323 4.350 0.000 0.000 0.191 88 E C 2.349 178.980 176.600 0.052 0.000 0.982 88 E CA 0.670 57.092 56.400 0.036 0.000 0.809 88 E CB -0.265 29.452 29.700 0.029 0.000 0.756 88 E HN 0.611 nan 8.360 nan 0.000 0.459 89 A N 1.702 124.548 122.820 0.045 0.000 1.873 89 A HA -0.227 4.093 4.320 0.000 0.000 0.218 89 A C 2.216 179.862 177.584 0.103 0.000 1.193 89 A CA 1.438 53.513 52.037 0.063 0.000 0.629 89 A CB -0.791 18.227 19.000 0.029 0.000 0.826 89 A HN 0.260 nan 8.150 nan 0.000 0.447 90 L N -0.313 120.948 121.223 0.064 0.000 1.997 90 L HA -0.223 4.117 4.340 0.000 0.000 0.216 90 L C 2.427 179.399 176.870 0.170 0.000 1.074 90 L CA 2.840 57.736 54.840 0.092 0.000 0.763 90 L CB -0.669 41.406 42.059 0.027 0.000 0.890 90 L HN 0.423 nan 8.230 nan 0.000 0.434 91 R N 0.136 120.703 120.500 0.113 0.000 2.083 91 R HA -0.088 4.252 4.340 0.000 0.000 0.237 91 R C 2.164 178.537 176.300 0.123 0.000 1.137 91 R CA 1.905 58.067 56.100 0.104 0.000 0.951 91 R CB -1.150 29.189 30.300 0.064 0.000 0.851 91 R HN 0.533 nan 8.270 nan 0.000 0.434 92 A N -0.832 122.063 122.820 0.125 0.000 1.902 92 A HA -0.187 4.133 4.320 0.000 0.000 0.217 92 A C 2.214 179.893 177.584 0.158 0.000 1.181 92 A CA 1.475 53.582 52.037 0.116 0.000 0.623 92 A CB -1.220 17.842 19.000 0.103 0.000 0.818 92 A HN 0.688 nan 8.150 nan 0.000 0.443 93 W N 1.593 122.912 121.300 0.032 0.000 2.388 93 W HA -0.202 4.458 4.660 -0.000 0.000 0.294 93 W C 2.618 179.185 176.519 0.080 0.000 1.212 93 W CA 2.833 60.206 57.345 0.048 0.000 1.271 93 W CB -0.299 29.183 29.460 0.036 0.000 1.126 93 W HN 0.448 nan 8.180 nan 0.000 0.535 94 T N -1.283 113.456 114.554 0.309 0.000 2.803 94 T HA -0.218 4.132 4.350 0.000 0.000 0.269 94 T C 1.813 176.524 174.700 0.018 0.000 1.052 94 T CA 1.510 63.697 62.100 0.145 0.000 1.136 94 T CB -0.527 68.436 68.868 0.159 0.000 0.864 94 T HN 0.255 nan 8.240 nan 0.000 0.467 95 R N 0.541 121.048 120.500 0.010 0.000 2.081 95 R HA 0.064 4.404 4.340 0.000 0.000 0.235 95 R C 2.935 179.182 176.300 -0.087 0.000 1.131 95 R CA 1.086 57.175 56.100 -0.019 0.000 0.960 95 R CB -0.191 30.108 30.300 -0.002 0.000 0.856 95 R HN 0.285 nan 8.270 nan 0.000 0.436 96 R N 0.152 120.547 120.500 -0.174 0.000 2.092 96 R HA -0.106 4.234 4.340 0.000 0.000 0.231 96 R C 2.008 178.098 176.300 -0.350 0.000 1.119 96 R CA 1.085 57.026 56.100 -0.265 0.000 0.970 96 R CB -0.833 29.265 30.300 -0.338 0.000 0.864 96 R HN 0.248 nan 8.270 nan 0.000 0.440 97 F N 1.551 121.099 119.950 -0.670 0.000 2.095 97 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 97 F C 2.074 177.760 175.800 -0.190 0.000 1.104 97 F CA 1.345 59.019 58.000 -0.543 0.000 1.232 97 F CB -0.099 38.484 39.000 -0.695 0.000 0.987 97 F HN -0.169 nan 8.300 nan 0.000 0.475 98 I N 0.599 121.172 120.570 0.005 0.000 2.286 98 I HA -0.275 3.895 4.170 0.000 0.000 0.248 98 I C 1.954 177.979 176.117 -0.154 0.000 1.115 98 I CA 1.426 62.699 61.300 -0.044 0.000 1.392 98 I CB -1.399 36.615 38.000 0.024 0.000 1.065 98 I HN 0.196 nan 8.210 nan 0.000 0.418 99 D N 0.188 120.508 120.400 -0.134 0.000 2.104 99 D HA -0.255 4.385 4.640 0.000 0.000 0.194 99 D C 2.067 178.277 176.300 -0.149 0.000 0.994 99 D CA 1.388 55.317 54.000 -0.119 0.000 0.830 99 D CB -0.537 40.207 40.800 -0.093 0.000 0.959 99 D HN 0.429 nan 8.370 nan 0.000 0.452 100 Y N 1.514 121.625 120.300 -0.315 0.000 2.145 100 Y HA -0.154 4.396 4.550 -0.000 0.000 0.286 100 Y C 2.198 177.901 175.900 -0.328 0.000 1.145 100 Y CA 1.905 59.803 58.100 -0.337 0.000 1.148 100 Y CB -0.539 37.642 38.460 -0.465 0.000 0.981 100 Y HN -0.060 nan 8.280 nan 0.000 0.507 101 A N -0.458 121.810 122.820 -0.920 0.000 1.969 101 A HA -0.115 4.205 4.320 0.000 0.000 0.218 101 A C 2.206 179.522 177.584 -0.445 0.000 1.169 101 A CA 1.988 53.505 52.037 -0.866 0.000 0.635 101 A CB -1.310 17.291 19.000 -0.664 0.000 0.810 101 A HN 0.547 nan 8.150 nan 0.000 0.445 102 T N 0.298 114.669 114.554 -0.305 0.000 2.708 102 T HA -0.042 4.308 4.350 0.000 0.000 0.266 102 T C 2.267 176.873 174.700 -0.158 0.000 1.037 102 T CA 1.643 63.637 62.100 -0.177 0.000 1.146 102 T CB -0.453 68.343 68.868 -0.121 0.000 0.865 102 T HN 0.593 nan 8.240 nan 0.000 0.435 103 A N 1.578 124.293 122.820 -0.174 0.000 1.883 103 A HA -0.156 4.164 4.320 0.000 0.000 0.217 103 A C 2.215 179.740 177.584 -0.098 0.000 1.186 103 A CA 2.096 54.069 52.037 -0.106 0.000 0.624 103 A CB -0.606 18.351 19.000 -0.071 0.000 0.822 103 A HN 0.489 nan 8.150 nan 0.000 0.444 104 K N -0.801 119.472 120.400 -0.211 0.000 2.044 104 K HA -0.187 4.133 4.320 0.000 0.000 0.210 104 K C 1.944 178.489 176.600 -0.091 0.000 1.049 104 K CA 1.798 58.007 56.287 -0.130 0.000 0.927 104 K CB -0.329 31.987 32.500 -0.307 0.000 0.713 104 K HN 0.364 nan 8.250 nan 0.000 0.443 105 L N 0.827 121.976 121.223 -0.123 0.000 2.056 105 L HA 0.016 4.356 4.340 0.000 0.000 0.207 105 L C 1.199 178.041 176.870 -0.047 0.000 1.078 105 L CA 1.625 56.420 54.840 -0.075 0.000 0.749 105 L CB -0.877 41.135 42.059 -0.079 0.000 0.901 105 L HN 0.239 nan 8.230 nan 0.000 0.433 109 D N 1.325 121.706 120.400 -0.031 0.000 2.144 109 D HA 0.072 4.712 4.640 0.000 0.000 0.200 109 D C 2.081 178.337 176.300 -0.073 0.000 0.978 109 D CA 1.738 55.717 54.000 -0.036 0.000 0.833 109 D CB -0.311 40.480 40.800 -0.015 0.000 0.961 109 D HN 0.543 nan 8.370 nan 0.000 0.470 110 A N 0.543 123.300 122.820 -0.106 0.000 1.898 110 A HA -0.090 4.230 4.320 0.000 0.000 0.216 110 A C 2.362 179.793 177.584 -0.254 0.000 1.181 110 A CA 0.820 52.719 52.037 -0.230 0.000 0.620 110 A CB -0.761 17.995 19.000 -0.406 0.000 0.819 110 A HN 0.190 nan 8.150 nan 0.000 0.442 111 L N -1.399 119.691 121.223 -0.222 0.000 2.046 111 L HA -0.181 4.159 4.340 0.000 0.000 0.208 111 L C 2.756 179.524 176.870 -0.170 0.000 1.077 111 L CA 1.567 56.252 54.840 -0.257 0.000 0.747 111 L CB -0.416 41.490 42.059 -0.254 0.000 0.896 111 L HN 0.283 nan 8.230 nan 0.000 0.432 112 R N 0.177 120.621 120.500 -0.092 0.000 2.103 112 R HA -0.188 4.152 4.340 0.000 0.000 0.242 112 R C 2.273 178.531 176.300 -0.070 0.000 1.142 112 R CA 1.711 57.779 56.100 -0.053 0.000 0.960 112 R CB -0.551 29.727 30.300 -0.036 0.000 0.858 112 R HN 0.400 nan 8.270 nan 0.000 0.439 113 A N -0.696 122.066 122.820 -0.096 0.000 2.014 113 A HA -0.036 4.284 4.320 0.000 0.000 0.218 113 A C 2.197 179.721 177.584 -0.101 0.000 1.163 113 A CA 1.232 53.216 52.037 -0.089 0.000 0.652 113 A CB -0.282 18.660 19.000 -0.096 0.000 0.808 113 A HN 0.161 nan 8.150 nan 0.000 0.449 114 V N -0.307 119.521 119.914 -0.143 0.000 2.307 114 V HA -0.226 3.894 4.120 0.000 0.000 0.245 114 V C 2.567 178.599 176.094 -0.102 0.000 1.045 114 V CA 1.973 64.188 62.300 -0.142 0.000 1.024 114 V CB -0.884 30.814 31.823 -0.209 0.000 0.651 114 V HN 0.368 nan 8.190 nan 0.000 0.449 115 V N 0.615 120.473 119.914 -0.094 0.000 2.255 115 V HA -0.289 3.832 4.120 0.000 0.000 0.247 115 V C 2.659 178.734 176.094 -0.032 0.000 1.051 115 V CA 2.234 64.507 62.300 -0.046 0.000 1.018 115 V CB -1.227 30.591 31.823 -0.009 0.000 0.641 115 V HN 0.570 nan 8.190 nan 0.000 0.445 116 A N -1.391 121.409 122.820 -0.034 0.000 2.172 116 A HA -0.104 4.216 4.320 0.000 0.000 0.216 116 A C 2.246 179.816 177.584 -0.023 0.000 1.154 116 A CA 1.640 53.663 52.037 -0.023 0.000 0.701 116 A CB -0.355 18.631 19.000 -0.023 0.000 0.789 116 A HN 0.451 nan 8.150 nan 0.000 0.465 117 S N -1.859 113.823 115.700 -0.030 0.000 2.557 117 S HA 0.392 4.862 4.470 0.000 0.000 0.223 117 S C 1.247 175.834 174.600 -0.021 0.000 0.969 117 S CA 0.728 58.913 58.200 -0.025 0.000 0.927 117 S CB 0.096 63.279 63.200 -0.030 0.000 0.806 117 S HN 1.508 nan 8.310 nan 0.000 0.489 118 G N 0.812 109.600 108.800 -0.021 0.000 2.141 118 G HA2 -0.148 3.812 3.960 0.000 0.000 0.231 118 G HA3 -0.148 3.812 3.960 0.000 0.000 0.231 118 G C 0.268 175.158 174.900 -0.018 0.000 0.984 118 G CA -0.212 44.880 45.100 -0.015 0.000 0.660 118 G HN 0.772 nan 8.290 nan 0.000 0.525 119 G N -0.797 107.983 108.800 -0.033 0.000 2.511 119 G HA2 0.582 4.542 3.960 0.000 0.000 0.316 119 G HA3 0.582 4.542 3.960 0.000 0.000 0.316 119 G C -0.956 173.911 174.900 -0.054 0.000 1.210 119 G CA 0.300 45.375 45.100 -0.042 0.000 0.969 119 G HN 0.547 nan 8.290 nan 0.000 0.492 120 D N -0.559 119.804 120.400 -0.063 0.000 2.336 120 D HA 0.350 4.990 4.640 0.000 0.000 0.248 120 D C -1.554 174.664 176.300 -0.137 0.000 1.326 120 D CA -1.550 52.410 54.000 -0.068 0.000 0.973 120 D CB 1.986 42.795 40.800 0.015 0.000 1.255 120 D HN 0.049 nan 8.370 nan 0.000 0.558 121 P HA -0.082 nan 4.420 nan 0.000 0.223 121 P C 0.669 177.823 177.300 -0.244 0.000 1.151 121 P CA 0.797 63.649 63.100 -0.413 0.000 0.787 121 P CB 0.193 31.399 31.700 -0.823 0.000 0.788 122 Y N 0.016 120.345 120.300 0.048 0.000 2.301 122 Y HA 0.218 4.768 4.550 0.000 0.000 0.295 122 Y C 2.292 178.293 175.900 0.168 0.000 1.119 122 Y CA 0.703 58.897 58.100 0.156 0.000 1.162 122 Y CB -1.229 37.269 38.460 0.064 0.000 1.046 122 Y HN 0.029 nan 8.280 nan 0.000 0.538 123 G N 0.828 109.770 108.800 0.237 0.000 2.652 123 G HA2 -0.428 3.533 3.960 0.000 0.000 0.318 123 G HA3 -0.428 3.533 3.960 0.000 0.000 0.318 123 G C 0.153 175.145 174.900 0.153 0.000 1.295 123 G CA 1.025 46.218 45.100 0.155 0.000 0.999 123 G HN 0.375 nan 8.290 nan 0.000 0.548 124 D N 0.731 121.202 120.400 0.119 0.000 2.395 124 D HA 0.459 5.099 4.640 0.000 0.000 0.226 124 D C 2.235 178.600 176.300 0.109 0.000 1.146 124 D CA 0.818 54.873 54.000 0.091 0.000 0.830 124 D CB 0.236 41.070 40.800 0.057 0.000 0.958 124 D HN 0.276 nan 8.370 nan 0.000 0.501 125 S N 0.144 115.951 115.700 0.177 0.000 2.374 125 S HA -0.269 4.201 4.470 0.000 0.000 0.227 125 S C 1.950 176.656 174.600 0.176 0.000 1.037 125 S CA 0.964 59.279 58.200 0.191 0.000 1.024 125 S CB -0.067 63.334 63.200 0.336 0.000 0.861 125 S HN 0.392 nan 8.310 nan 0.000 0.456 126 R N 0.844 121.435 120.500 0.152 0.000 2.083 126 R HA -0.170 4.170 4.340 0.000 0.000 0.237 126 R C 2.251 178.530 176.300 -0.035 0.000 1.137 126 R CA 1.621 57.736 56.100 0.025 0.000 0.951 126 R CB -0.216 30.017 30.300 -0.111 0.000 0.851 126 R HN 0.298 nan 8.270 nan 0.000 0.434 127 Q N 0.402 120.196 119.800 -0.009 0.000 2.119 127 Q HA -0.048 4.292 4.340 0.000 0.000 0.201 127 Q C 2.111 178.126 176.000 0.024 0.000 0.972 127 Q CA 1.252 57.046 55.803 -0.015 0.000 0.847 127 Q CB -0.134 28.598 28.738 -0.010 0.000 0.903 127 Q HN 0.356 nan 8.270 nan 0.000 0.433 128 L N -0.409 120.845 121.223 0.053 0.000 2.012 128 L HA -0.188 4.152 4.340 0.000 0.000 0.210 128 L C 2.099 179.030 176.870 0.102 0.000 1.073 128 L CA 1.158 56.034 54.840 0.060 0.000 0.748 128 L CB -0.393 41.699 42.059 0.056 0.000 0.891 128 L HN 0.246 nan 8.230 nan 0.000 0.431 129 I N -0.987 119.691 120.570 0.180 0.000 2.286 129 I HA -0.257 3.913 4.170 0.000 0.000 0.245 129 I C 2.597 178.919 176.117 0.341 0.000 1.104 129 I CA 1.017 62.526 61.300 0.348 0.000 1.397 129 I CB -0.238 38.088 38.000 0.544 0.000 1.072 129 I HN 0.300 nan 8.210 nan 0.000 0.417 130 Q N -0.145 119.797 119.800 0.237 0.000 2.135 130 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 130 Q C 2.391 178.407 176.000 0.026 0.000 0.981 130 Q CA 1.903 57.781 55.803 0.125 0.000 0.856 130 Q CB -0.184 28.536 28.738 -0.031 0.000 0.902 130 Q HN 0.375 nan 8.270 nan 0.000 0.425 131 S N -0.270 115.435 115.700 0.008 0.000 2.406 131 S HA -0.085 4.385 4.470 0.000 0.000 0.228 131 S C 1.905 176.451 174.600 -0.091 0.000 1.020 131 S CA 0.857 59.036 58.200 -0.035 0.000 0.965 131 S CB -0.086 63.102 63.200 -0.021 0.000 0.798 131 S HN 0.460 nan 8.310 nan 0.000 0.488 132 A N 1.403 124.162 122.820 -0.102 0.000 1.902 132 A HA 0.004 4.324 4.320 0.000 0.000 0.217 132 A C 2.076 179.342 177.584 -0.529 0.000 1.181 132 A CA 1.482 53.358 52.037 -0.269 0.000 0.623 132 A CB -0.882 18.012 19.000 -0.175 0.000 0.818 132 A HN 0.520 nan 8.150 nan 0.000 0.443 133 L N -0.020 120.905 121.223 -0.497 0.000 2.012 133 L HA -0.133 4.207 4.340 0.000 0.000 0.210 133 L C 2.552 179.263 176.870 -0.265 0.000 1.073 133 L CA 2.744 57.298 54.840 -0.476 0.000 0.748 133 L CB -1.289 40.659 42.059 -0.185 0.000 0.891 133 L HN 0.410 nan 8.230 nan 0.000 0.431 134 T N -0.184 114.273 114.554 -0.162 0.000 2.720 134 T HA -0.230 4.120 4.350 0.000 0.000 0.268 134 T C 1.901 176.524 174.700 -0.128 0.000 1.037 134 T CA 1.481 63.514 62.100 -0.113 0.000 1.144 134 T CB -0.553 68.271 68.868 -0.074 0.000 0.864 134 T HN 0.524 nan 8.240 nan 0.000 0.444 135 A N 1.071 123.797 122.820 -0.156 0.000 1.908 135 A HA 0.068 4.388 4.320 0.000 0.000 0.218 135 A C 1.347 178.839 177.584 -0.154 0.000 1.181 135 A CA 0.993 52.944 52.037 -0.142 0.000 0.627 135 A CB -0.805 18.109 19.000 -0.143 0.000 0.818 135 A HN 0.455 nan 8.150 nan 0.000 0.445 139 A N 1.331 124.120 122.820 -0.053 0.000 1.898 139 A HA 0.205 4.525 4.320 0.000 0.000 0.216 139 A C 2.185 179.749 177.584 -0.032 0.000 1.181 139 A CA 2.644 54.657 52.037 -0.041 0.000 0.620 139 A CB -0.620 18.353 19.000 -0.046 0.000 0.819 139 A HN 0.266 nan 8.150 nan 0.000 0.442 140 A N -0.284 122.515 122.820 -0.035 0.000 1.930 140 A HA 0.239 4.559 4.320 0.000 0.000 0.217 140 A C 2.436 180.009 177.584 -0.020 0.000 1.175 140 A CA 1.829 53.852 52.037 -0.024 0.000 0.627 140 A CB -0.819 18.167 19.000 -0.023 0.000 0.815 140 A HN 0.968 nan 8.150 nan 0.000 0.443 141 A N -0.157 122.649 122.820 -0.023 0.000 1.929 141 A HA 0.254 4.574 4.320 0.000 0.000 0.216 141 A C 2.445 180.019 177.584 -0.016 0.000 1.176 141 A CA 1.701 53.727 52.037 -0.019 0.000 0.628 141 A CB -0.874 18.114 19.000 -0.020 0.000 0.816 141 A HN 0.987 nan 8.150 nan 0.000 0.444 142 A N -0.211 122.597 122.820 -0.019 0.000 1.972 142 A HA 0.209 4.529 4.320 0.000 0.000 0.219 142 A C 2.229 179.805 177.584 -0.013 0.000 1.169 142 A CA 1.755 53.783 52.037 -0.016 0.000 0.635 142 A CB -0.684 18.304 19.000 -0.019 0.000 0.810 142 A HN 1.059 nan 8.150 nan 0.000 0.446 143 A N -1.746 121.066 122.820 -0.013 0.000 2.238 143 A HA 0.416 4.736 4.320 0.000 0.000 0.208 143 A C 1.771 179.351 177.584 -0.008 0.000 1.177 143 A CA 1.119 53.150 52.037 -0.010 0.000 0.804 143 A CB -0.990 18.004 19.000 -0.009 0.000 0.823 143 A HN 1.845 nan 8.150 nan 0.000 0.482 144 G N -0.496 108.300 108.800 -0.008 0.000 2.153 144 G HA2 -0.303 3.657 3.960 0.000 0.000 0.252 144 G HA3 -0.303 3.657 3.960 0.000 0.000 0.252 144 G C 0.517 175.414 174.900 -0.005 0.000 0.994 144 G CA 0.765 45.861 45.100 -0.006 0.000 0.698 144 G HN 0.624 nan 8.290 nan 0.000 0.521 145 E N -0.708 119.488 120.200 -0.006 0.000 2.400 145 E HA 0.284 4.634 4.350 0.000 0.000 0.195 145 E C 1.417 178.015 176.600 -0.003 0.000 1.012 145 E CA 0.886 57.284 56.400 -0.003 0.000 0.875 145 E CB 0.251 29.949 29.700 -0.003 0.000 0.859 145 E HN 0.885 nan 8.360 nan 0.000 0.498 146 I N -1.960 118.607 120.570 -0.006 0.000 3.042 146 I HA 0.416 4.586 4.170 0.000 0.000 0.310 146 I C -0.167 175.946 176.117 -0.007 0.000 1.117 146 I CA -1.647 59.649 61.300 -0.006 0.000 1.003 146 I CB 1.697 39.693 38.000 -0.008 0.000 1.228 146 I HN -0.226 nan 8.210 nan 0.000 0.443 147 R N 1.791 122.288 120.500 -0.006 0.000 2.811 147 R HA 0.239 4.579 4.340 0.000 0.000 0.265 147 R C -0.252 176.043 176.300 -0.009 0.000 1.026 147 R CA -0.232 55.864 56.100 -0.006 0.000 1.142 147 R CB 0.182 30.479 30.300 -0.004 0.000 1.027 147 R HN 0.753 nan 8.270 nan 0.000 0.465 148 S N -0.026 115.668 115.700 -0.009 0.000 2.540 148 S HA -0.041 4.429 4.470 0.000 0.000 0.218 148 S C 0.221 174.814 174.600 -0.011 0.000 0.977 148 S CA 0.173 58.366 58.200 -0.012 0.000 0.918 148 S CB 0.156 63.349 63.200 -0.011 0.000 0.806 148 S HN 0.808 nan 8.310 nan 0.000 0.496 149 D N 0.687 121.082 120.400 -0.008 0.000 2.368 149 D HA 0.085 4.725 4.640 0.000 0.000 0.218 149 D C 0.122 176.418 176.300 -0.006 0.000 1.112 149 D CA -0.153 53.843 54.000 -0.007 0.000 0.834 149 D CB 0.017 40.814 40.800 -0.005 0.000 0.953 149 D HN 0.172 nan 8.370 nan 0.000 0.505 150 I N 1.233 121.799 120.570 -0.006 0.000 2.428 150 I HA 0.292 4.462 4.170 0.000 0.000 0.296 150 I C 0.783 176.897 176.117 -0.006 0.000 0.985 150 I CA -0.789 60.509 61.300 -0.004 0.000 1.260 150 I CB 1.159 39.157 38.000 -0.003 0.000 1.389 150 I HN -0.246 nan 8.210 nan 0.000 0.484 151 R N 2.904 123.404 120.500 -0.001 0.000 2.410 151 R HA 0.208 4.548 4.340 0.000 0.000 0.288 151 R C 1.327 177.630 176.300 0.006 0.000 1.051 151 R CA -0.256 55.844 56.100 -0.001 0.000 1.021 151 R CB 0.908 31.209 30.300 0.001 0.000 1.032 151 R HN 0.742 nan 8.270 nan 0.000 0.481 152 S N 0.419 116.119 115.700 0.001 0.000 2.423 152 S HA -0.187 4.283 4.470 0.000 0.000 0.231 152 S C 1.888 176.521 174.600 0.056 0.000 1.014 152 S CA 1.584 59.792 58.200 0.014 0.000 0.965 152 S CB -0.184 63.011 63.200 -0.008 0.000 0.785 152 S HN 0.722 nan 8.310 nan 0.000 0.495 153 T N 1.464 116.036 114.554 0.030 0.000 2.867 153 T HA -0.025 4.325 4.350 0.000 0.000 0.268 153 T C 0.474 175.228 174.700 0.090 0.000 1.057 153 T CA 0.914 63.035 62.100 0.035 0.000 1.136 153 T CB -0.696 68.161 68.868 -0.018 0.000 0.874 153 T HN 0.386 nan 8.240 nan 0.000 0.466 157 A N 1.108 124.107 122.820 0.299 0.000 1.933 157 A HA 0.106 4.426 4.320 0.000 0.000 0.218 157 A C 2.151 179.779 177.584 0.072 0.000 1.175 157 A CA 2.082 54.246 52.037 0.213 0.000 0.628 157 A CB -1.282 17.816 19.000 0.163 0.000 0.814 157 A HN 0.646 nan 8.150 nan 0.000 0.444 158 A N -0.026 122.808 122.820 0.024 0.000 1.877 158 A HA -0.059 4.261 4.320 0.000 0.000 0.216 158 A C 2.161 179.720 177.584 -0.041 0.000 1.186 158 A CA 1.541 53.574 52.037 -0.006 0.000 0.620 158 A CB -0.647 18.346 19.000 -0.011 0.000 0.822 158 A HN 0.473 nan 8.150 nan 0.000 0.443 159 L N -0.764 120.370 121.223 -0.149 0.000 2.046 159 L HA -0.176 4.164 4.340 0.000 0.000 0.208 159 L C 3.094 179.987 176.870 0.039 0.000 1.077 159 L CA 0.977 55.711 54.840 -0.177 0.000 0.747 159 L CB -0.642 41.014 42.059 -0.672 0.000 0.896 159 L HN 0.434 nan 8.230 nan 0.000 0.432 160 A N 0.577 123.407 122.820 0.016 0.000 1.908 160 A HA -0.175 4.145 4.320 0.000 0.000 0.218 160 A C 2.414 180.052 177.584 0.089 0.000 1.181 160 A CA 1.935 54.056 52.037 0.141 0.000 0.627 160 A CB -1.294 17.795 19.000 0.149 0.000 0.818 160 A HN 0.456 nan 8.150 nan 0.000 0.445 161 G N -0.172 108.664 108.800 0.059 0.000 2.408 161 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 161 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 161 G C 1.521 176.441 174.900 0.033 0.000 1.150 161 G CA 1.044 46.170 45.100 0.043 0.000 0.776 161 G HN 0.492 nan 8.290 nan 0.000 0.542 162 I N 1.387 121.978 120.570 0.034 0.000 2.226 162 I HA -0.188 3.982 4.170 0.000 0.000 0.245 162 I C 3.298 179.430 176.117 0.026 0.000 1.100 162 I CA 0.981 62.298 61.300 0.028 0.000 1.374 162 I CB -0.243 37.776 38.000 0.031 0.000 1.057 162 I HN 0.244 nan 8.210 nan 0.000 0.413 163 A N 0.960 123.804 122.820 0.040 0.000 1.940 163 A HA -0.164 4.156 4.320 0.000 0.000 0.219 163 A C 2.287 179.863 177.584 -0.013 0.000 1.176 163 A CA 1.476 53.513 52.037 -0.000 0.000 0.631 163 A CB -0.805 18.180 19.000 -0.025 0.000 0.814 163 A HN 0.406 nan 8.150 nan 0.000 0.446 164 L N -0.346 120.878 121.223 0.003 0.000 2.109 164 L HA -0.118 4.222 4.340 0.000 0.000 0.207 164 L C 2.866 179.736 176.870 -0.001 0.000 1.086 164 L CA 1.706 56.545 54.840 -0.002 0.000 0.760 164 L CB -0.668 41.398 42.059 0.010 0.000 0.910 164 L HN 0.644 nan 8.230 nan 0.000 0.437 165 T N -5.604 108.952 114.554 0.004 0.000 3.035 165 T HA 0.034 4.384 4.350 0.000 0.000 0.259 165 T C 1.206 175.905 174.700 -0.001 0.000 1.078 165 T CA 0.614 62.715 62.100 0.002 0.000 1.132 165 T CB 0.119 68.991 68.868 0.006 0.000 0.900 165 T HN 0.120 nan 8.240 nan 0.000 0.480 166 S N 0.465 116.163 115.700 -0.003 0.000 2.835 166 S HA 0.384 4.854 4.470 0.000 0.000 0.248 166 S C 1.007 175.600 174.600 -0.012 0.000 1.070 166 S CA -0.560 57.637 58.200 -0.005 0.000 1.090 166 S CB 0.577 63.777 63.200 0.000 0.000 0.978 166 S HN 0.315 nan 8.310 nan 0.000 0.510 167 S N 1.611 117.300 115.700 -0.018 0.000 2.501 167 S HA 0.188 4.658 4.470 0.000 0.000 0.220 167 S C 1.034 175.619 174.600 -0.025 0.000 0.997 167 S CA 0.065 58.248 58.200 -0.028 0.000 0.919 167 S CB 0.229 63.405 63.200 -0.040 0.000 0.778 167 S HN 0.479 nan 8.310 nan 0.000 0.523 168 R N 1.817 122.306 120.500 -0.018 0.000 2.694 168 R HA 0.077 4.417 4.340 0.000 0.000 0.268 168 R C -1.580 174.711 176.300 -0.014 0.000 1.061 168 R CA -1.307 54.784 56.100 -0.015 0.000 1.133 168 R CB -0.063 30.231 30.300 -0.011 0.000 1.020 168 R HN 0.093 nan 8.270 nan 0.000 0.475 169 P HA -0.210 nan 4.420 nan 0.000 0.218 169 P C 0.304 177.598 177.300 -0.010 0.000 1.148 169 P CA 1.506 64.599 63.100 -0.012 0.000 0.822 169 P CB 0.001 31.695 31.700 -0.011 0.000 0.784 170 D N -0.597 119.798 120.400 -0.008 0.000 2.363 170 D HA -0.118 4.522 4.640 0.000 0.000 0.226 170 D C 1.288 177.585 176.300 -0.005 0.000 1.020 170 D CA 0.473 54.469 54.000 -0.006 0.000 0.892 170 D CB -0.353 40.444 40.800 -0.005 0.000 0.900 170 D HN 0.311 nan 8.370 nan 0.000 0.531 171 Q N -0.129 119.667 119.800 -0.007 0.000 2.219 171 Q HA 0.052 4.392 4.340 0.000 0.000 0.209 171 Q C 1.850 177.847 176.000 -0.005 0.000 0.854 171 Q CA -0.301 55.499 55.803 -0.005 0.000 0.960 171 Q CB 0.686 29.421 28.738 -0.006 0.000 1.116 171 Q HN 0.024 nan 8.270 nan 0.000 0.500 172 R N 0.667 121.163 120.500 -0.006 0.000 2.083 172 R HA -0.131 4.209 4.340 0.000 0.000 0.237 172 R C 2.068 178.366 176.300 -0.003 0.000 1.137 172 R CA 1.623 57.719 56.100 -0.006 0.000 0.951 172 R CB -0.872 29.424 30.300 -0.007 0.000 0.851 172 R HN 0.501 nan 8.270 nan 0.000 0.434 173 A N -0.003 122.816 122.820 -0.002 0.000 1.898 173 A HA -0.176 4.144 4.320 0.000 0.000 0.216 173 A C 2.291 179.876 177.584 0.002 0.000 1.181 173 A CA 1.790 53.828 52.037 0.000 0.000 0.620 173 A CB -0.757 18.243 19.000 0.000 0.000 0.819 173 A HN 0.713 nan 8.150 nan 0.000 0.442 174 Q N -0.286 119.515 119.800 0.001 0.000 2.077 174 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 174 Q C 2.146 178.149 176.000 0.004 0.000 0.989 174 Q CA 1.999 57.803 55.803 0.003 0.000 0.853 174 Q CB -0.400 28.339 28.738 0.002 0.000 0.907 174 Q HN 0.586 nan 8.270 nan 0.000 0.418 175 A N 0.521 123.343 122.820 0.003 0.000 1.940 175 A HA -0.251 4.069 4.320 0.000 0.000 0.219 175 A C 1.783 179.372 177.584 0.009 0.000 1.176 175 A CA 1.822 53.862 52.037 0.006 0.000 0.631 175 A CB -0.564 18.438 19.000 0.002 0.000 0.814 175 A HN 0.582 nan 8.150 nan 0.000 0.446 176 E N -0.603 119.601 120.200 0.007 0.000 2.072 176 E HA -0.148 4.202 4.350 0.000 0.000 0.191 176 E C 2.344 178.950 176.600 0.010 0.000 0.985 176 E CA 1.137 57.543 56.400 0.009 0.000 0.801 176 E CB -0.138 29.566 29.700 0.007 0.000 0.750 176 E HN 0.537 nan 8.360 nan 0.000 0.452 177 R N 0.286 120.791 120.500 0.008 0.000 2.096 177 R HA -0.092 4.248 4.340 0.000 0.000 0.235 177 R C 2.406 178.711 176.300 0.009 0.000 1.127 177 R CA 0.905 57.010 56.100 0.008 0.000 0.968 177 R CB -0.297 30.006 30.300 0.006 0.000 0.861 177 R HN 0.196 nan 8.270 nan 0.000 0.440 178 L N 0.555 121.784 121.223 0.009 0.000 2.056 178 L HA -0.170 4.170 4.340 0.000 0.000 0.207 178 L C 2.385 179.262 176.870 0.012 0.000 1.078 178 L CA 1.081 55.927 54.840 0.010 0.000 0.749 178 L CB -0.401 41.664 42.059 0.010 0.000 0.901 178 L HN 0.196 nan 8.230 nan 0.000 0.433 179 L N -0.396 120.836 121.223 0.015 0.000 2.042 179 L HA -0.268 4.073 4.340 0.000 0.000 0.210 179 L C 2.251 179.131 176.870 0.018 0.000 1.076 179 L CA 1.220 56.071 54.840 0.019 0.000 0.749 179 L CB -0.631 41.443 42.059 0.025 0.000 0.893 179 L HN 0.302 nan 8.230 nan 0.000 0.432 180 D N -0.175 120.235 120.400 0.016 0.000 2.117 180 D HA -0.183 4.457 4.640 0.000 0.000 0.197 180 D C 2.021 178.328 176.300 0.012 0.000 0.987 180 D CA 1.034 55.043 54.000 0.015 0.000 0.829 180 D CB -0.148 40.660 40.800 0.013 0.000 0.961 180 D HN 0.136 nan 8.370 nan 0.000 0.460 181 L N 0.429 121.659 121.223 0.010 0.000 2.027 181 L HA -0.116 4.224 4.340 0.000 0.000 0.206 181 L C 2.185 179.060 176.870 0.008 0.000 1.074 181 L CA 1.315 56.160 54.840 0.009 0.000 0.745 181 L CB -0.472 41.592 42.059 0.008 0.000 0.898 181 L HN -0.124 nan 8.230 nan 0.000 0.433 182 V N -0.299 119.621 119.914 0.009 0.000 2.343 182 V HA -0.287 3.833 4.120 0.000 0.000 0.247 182 V C 2.554 178.653 176.094 0.009 0.000 1.051 182 V CA 1.999 64.303 62.300 0.007 0.000 1.036 182 V CB -0.514 31.311 31.823 0.003 0.000 0.654 182 V HN 0.443 nan 8.190 nan 0.000 0.451 183 L N -0.294 120.936 121.223 0.013 0.000 2.131 183 L HA -0.172 4.168 4.340 0.000 0.000 0.210 183 L C 2.269 179.146 176.870 0.011 0.000 1.092 183 L CA 1.373 56.222 54.840 0.015 0.000 0.759 183 L CB -0.726 41.346 42.059 0.022 0.000 0.903 183 L HN 0.320 nan 8.230 nan 0.000 0.435 184 D N 0.246 120.652 120.400 0.010 0.000 2.178 184 D HA -0.123 4.517 4.640 0.000 0.000 0.201 184 D C 2.173 178.477 176.300 0.006 0.000 0.980 184 D CA 1.363 55.368 54.000 0.008 0.000 0.842 184 D CB -0.280 40.525 40.800 0.007 0.000 0.948 184 D HN 0.333 nan 8.370 nan 0.000 0.472 185 G N 0.268 109.071 108.800 0.006 0.000 2.498 185 G HA2 -0.157 3.803 3.960 0.000 0.000 0.219 185 G HA3 -0.157 3.803 3.960 0.000 0.000 0.219 185 G C 1.504 176.406 174.900 0.003 0.000 1.119 185 G CA 0.109 45.212 45.100 0.005 0.000 0.766 185 G HN 0.286 nan 8.290 nan 0.000 0.552 186 L N -0.170 121.055 121.223 0.004 0.000 2.558 186 L HA 0.195 4.535 4.340 0.000 0.000 0.225 186 L C 1.257 178.128 176.870 0.001 0.000 1.128 186 L CA -0.305 54.536 54.840 0.002 0.000 0.868 186 L CB -0.035 42.025 42.059 0.002 0.000 1.006 186 L HN 0.086 nan 8.230 nan 0.000 0.454 187 R N 1.815 122.316 120.500 0.002 0.000 2.585 187 R HA 0.057 4.397 4.340 0.000 0.000 0.275 187 R C -2.024 174.276 176.300 0.001 0.000 1.018 187 R CA -1.380 54.721 56.100 0.002 0.000 1.072 187 R CB -0.249 30.053 30.300 0.003 0.000 0.953 187 R HN -0.058 nan 8.270 nan 0.000 0.419 188 P HA -0.033 nan 4.420 nan 0.000 0.269 188 P C 0.703 178.002 177.300 -0.001 0.000 1.215 188 P CA 0.229 63.328 63.100 -0.001 0.000 0.780 188 P CB 0.374 32.072 31.700 -0.002 0.000 0.898 189 T N 0.822 115.375 114.554 -0.001 0.000 2.592 189 T HA -0.035 4.315 4.350 0.000 0.000 0.267 189 T C 0.885 175.585 174.700 -0.000 0.000 1.060 189 T CA 2.431 64.531 62.100 -0.001 0.000 1.167 189 T CB -0.565 68.302 68.868 -0.001 0.000 0.863 189 T HN 0.764 nan 8.240 nan 0.000 0.431 190 A N 0.000 122.819 122.820 -0.001 0.000 2.254 190 A HA 0.000 4.320 4.320 0.000 0.000 0.244 190 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 190 A CB 0.000 19.000 19.000 0.000 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486