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 2up1_1_A DATA FIRST_RESID 8 DATA SEQUENCE KEPEQLRKLF IGGLSFETTD ESLRSHFEQW GTLTDCVVMR DPNTKRSRGF DATA SEQUENCE GFVTYATVEE VDAAMNARPH KVDGRVVEPK RAVSREDSQR PGAHLTVKKI DATA SEQUENCE FVGGIKEDTE EHHLRDYFEQ YGKIEVIEIM TDRGSGKKRG FAFVTFDDHD DATA SEQUENCE SVDKIVIQKY HTVNGHNCEV RKALSKQEMA SAS 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.620 176.600 0.033 0.000 0.988 8 K CA 0.000 56.306 56.287 0.031 0.000 0.838 8 K CB 0.000 32.517 32.500 0.028 0.000 1.064 9 E N 2.424 122.647 120.200 0.038 0.000 2.371 9 E HA 0.380 4.730 4.350 0.001 0.000 0.257 9 E C -2.294 174.330 176.600 0.039 0.000 1.134 9 E CA -1.982 54.442 56.400 0.040 0.000 0.919 9 E CB 0.006 29.733 29.700 0.045 0.000 1.025 9 E HN 0.057 nan 8.360 nan 0.000 0.438 10 P HA -0.083 nan 4.420 nan 0.000 0.265 10 P C 0.721 178.043 177.300 0.036 0.000 1.187 10 P CA 0.144 63.264 63.100 0.032 0.000 0.766 10 P CB 0.514 32.231 31.700 0.029 0.000 0.820 11 E N 2.613 122.829 120.200 0.026 0.000 2.058 11 E HA -0.321 4.030 4.350 0.001 0.000 0.194 11 E C 1.589 178.207 176.600 0.031 0.000 0.997 11 E CA 1.744 58.159 56.400 0.025 0.000 0.801 11 E CB -0.091 29.612 29.700 0.005 0.000 0.746 11 E HN 0.369 nan 8.360 nan 0.000 0.450 12 Q N 0.550 120.364 119.800 0.023 0.000 2.112 12 Q HA -0.118 4.223 4.340 0.001 0.000 0.206 12 Q C 2.237 178.272 176.000 0.059 0.000 0.987 12 Q CA 1.590 57.411 55.803 0.031 0.000 0.858 12 Q CB -0.306 28.445 28.738 0.022 0.000 0.905 12 Q HN 0.391 nan 8.270 nan 0.000 0.420 13 L N -0.598 120.660 121.223 0.060 0.000 2.478 13 L HA 0.034 4.375 4.340 0.001 0.000 0.223 13 L C 1.749 178.672 176.870 0.089 0.000 1.140 13 L CA 0.509 55.393 54.840 0.073 0.000 0.842 13 L CB -0.068 42.030 42.059 0.065 0.000 0.953 13 L HN 0.102 nan 8.230 nan 0.000 0.452 14 R N -0.133 120.424 120.500 0.093 0.000 2.334 14 R HA 0.098 4.439 4.340 0.001 0.000 0.216 14 R C 0.471 176.867 176.300 0.159 0.000 0.905 14 R CA -0.023 56.153 56.100 0.128 0.000 1.064 14 R CB 0.382 30.750 30.300 0.114 0.000 1.046 14 R HN 0.093 nan 8.270 nan 0.000 0.508 15 K N 1.217 121.697 120.400 0.134 0.000 2.207 15 K HA 0.390 4.711 4.320 0.001 0.000 0.255 15 K C -1.068 175.648 176.600 0.193 0.000 0.941 15 K CA -0.447 55.931 56.287 0.152 0.000 0.825 15 K CB 1.131 33.702 32.500 0.119 0.000 1.119 15 K HN -0.085 nan 8.250 nan 0.000 0.430 16 L N 4.273 125.605 121.223 0.181 0.000 2.346 16 L HA 0.476 4.817 4.340 0.001 0.000 0.274 16 L C -0.534 176.413 176.870 0.130 0.000 1.007 16 L CA -1.192 53.731 54.840 0.138 0.000 0.818 16 L CB 1.376 43.442 42.059 0.010 0.000 1.284 16 L HN 0.633 nan 8.230 nan 0.000 0.424 17 F N 4.403 124.314 119.950 -0.066 0.000 2.410 17 F HA 0.475 5.003 4.527 0.001 0.000 0.348 17 F C -0.372 175.226 175.800 -0.338 0.000 1.106 17 F CA -0.481 57.288 58.000 -0.385 0.000 1.163 17 F CB 0.677 39.503 39.000 -0.290 0.000 1.129 17 F HN 0.115 nan 8.300 nan 0.000 0.516 18 I N 6.523 126.447 120.570 -1.076 0.000 2.405 18 I HA 0.320 4.491 4.170 0.001 0.000 0.280 18 I C 0.497 176.050 176.117 -0.939 0.000 1.027 18 I CA -0.416 60.437 61.300 -0.745 0.000 1.161 18 I CB 0.390 38.061 38.000 -0.549 0.000 1.300 18 I HN 0.726 nan 8.210 nan 0.000 0.463 19 G N 2.888 111.270 108.800 -0.698 0.000 2.462 19 G HA2 0.517 4.478 3.960 0.001 0.000 0.319 19 G HA3 0.517 4.478 3.960 0.001 0.000 0.319 19 G C 0.669 175.490 174.900 -0.132 0.000 1.171 19 G CA -0.175 44.687 45.100 -0.396 0.000 0.920 19 G HN 0.985 nan 8.290 nan 0.000 0.499 20 G N -1.218 107.558 108.800 -0.040 0.000 2.246 20 G HA2 -0.142 3.819 3.960 0.001 0.000 0.273 20 G HA3 -0.142 3.819 3.960 0.001 0.000 0.273 20 G C 0.162 175.040 174.900 -0.036 0.000 1.055 20 G CA 0.119 45.212 45.100 -0.010 0.000 0.851 20 G HN 0.601 nan 8.290 nan 0.000 0.500 21 L N 0.669 121.856 121.223 -0.061 0.000 2.439 21 L HA 0.547 4.887 4.340 0.001 0.000 0.269 21 L C 1.365 178.190 176.870 -0.075 0.000 1.179 21 L CA 0.492 55.283 54.840 -0.082 0.000 0.828 21 L CB 1.259 43.251 42.059 -0.112 0.000 1.106 21 L HN 0.356 nan 8.230 nan 0.000 0.467 22 S N 1.575 117.194 115.700 -0.134 0.000 2.579 22 S HA 0.053 4.524 4.470 0.001 0.000 0.275 22 S C 1.434 175.898 174.600 -0.226 0.000 1.345 22 S CA -0.279 57.781 58.200 -0.234 0.000 1.031 22 S CB 0.181 63.149 63.200 -0.388 0.000 0.892 22 S HN 0.411 nan 8.310 nan 0.000 0.529 23 F N 2.374 122.313 119.950 -0.018 0.000 2.250 23 F HA -0.021 4.507 4.527 0.001 0.000 0.301 23 F C 1.665 177.451 175.800 -0.023 0.000 1.077 23 F CA 1.419 59.408 58.000 -0.020 0.000 1.348 23 F CB -0.950 38.043 39.000 -0.012 0.000 1.040 23 F HN 0.783 nan 8.300 nan 0.000 0.509 24 E N 0.311 120.221 120.200 -0.484 0.000 2.444 24 E HA 0.121 4.472 4.350 0.001 0.000 0.191 24 E C -0.142 176.369 176.600 -0.149 0.000 1.041 24 E CA -0.110 56.175 56.400 -0.193 0.000 0.883 24 E CB -0.472 29.049 29.700 -0.298 0.000 1.024 24 E HN 0.222 nan 8.360 nan 0.000 0.470 25 T N 1.120 115.582 114.554 -0.154 0.000 2.851 25 T HA 0.167 4.518 4.350 0.001 0.000 0.298 25 T C -0.197 174.467 174.700 -0.059 0.000 0.977 25 T CA 0.009 62.048 62.100 -0.101 0.000 1.126 25 T CB 1.528 70.336 68.868 -0.100 0.000 0.916 25 T HN 0.119 nan 8.240 nan 0.000 0.529 26 T N 0.948 115.480 114.554 -0.037 0.000 2.927 26 T HA 0.242 4.593 4.350 0.001 0.000 0.286 26 T C 0.837 175.528 174.700 -0.016 0.000 1.040 26 T CA -0.881 61.205 62.100 -0.024 0.000 1.010 26 T CB 1.096 69.957 68.868 -0.012 0.000 1.177 26 T HN 0.473 nan 8.240 nan 0.000 0.546 27 D N 1.013 121.404 120.400 -0.016 0.000 2.158 27 D HA -0.109 4.532 4.640 0.001 0.000 0.197 27 D C 1.864 178.170 176.300 0.010 0.000 0.995 27 D CA 1.250 55.246 54.000 -0.007 0.000 0.846 27 D CB 0.165 40.959 40.800 -0.009 0.000 0.941 27 D HN 0.536 nan 8.370 nan 0.000 0.456 28 E N 0.724 120.929 120.200 0.009 0.000 2.017 28 E HA -0.132 4.219 4.350 0.001 0.000 0.193 28 E C 2.318 178.936 176.600 0.031 0.000 0.997 28 E CA 1.281 57.690 56.400 0.016 0.000 0.804 28 E CB -0.507 29.199 29.700 0.009 0.000 0.757 28 E HN 0.346 nan 8.360 nan 0.000 0.448 29 S N 1.219 116.934 115.700 0.024 0.000 2.383 29 S HA -0.171 4.300 4.470 0.001 0.000 0.229 29 S C 2.121 176.772 174.600 0.084 0.000 1.030 29 S CA 1.150 59.371 58.200 0.035 0.000 1.002 29 S CB -0.484 62.716 63.200 0.001 0.000 0.829 29 S HN 0.138 nan 8.310 nan 0.000 0.467 30 L N 2.117 123.394 121.223 0.091 0.000 2.027 30 L HA 0.091 4.432 4.340 0.001 0.000 0.206 30 L C 2.791 179.820 176.870 0.265 0.000 1.074 30 L CA 1.944 56.897 54.840 0.190 0.000 0.745 30 L CB -0.819 41.303 42.059 0.105 0.000 0.898 30 L HN 0.365 nan 8.230 nan 0.000 0.433 31 R N -1.188 119.397 120.500 0.141 0.000 2.073 31 R HA -0.184 4.157 4.340 0.001 0.000 0.234 31 R C 2.462 178.832 176.300 0.116 0.000 1.134 31 R CA 1.696 57.864 56.100 0.112 0.000 0.952 31 R CB -0.618 29.710 30.300 0.046 0.000 0.850 31 R HN 0.458 nan 8.270 nan 0.000 0.433 32 S N -0.543 115.211 115.700 0.090 0.000 2.419 32 S HA -0.231 4.240 4.470 0.001 0.000 0.235 32 S C 1.766 176.403 174.600 0.062 0.000 1.019 32 S CA 1.823 60.058 58.200 0.058 0.000 0.982 32 S CB -0.330 62.897 63.200 0.045 0.000 0.789 32 S HN 0.671 nan 8.310 nan 0.000 0.490 33 H N -0.617 118.474 119.070 0.034 0.000 2.329 33 H HA 0.193 4.750 4.556 0.001 0.000 0.306 33 H C 1.445 176.787 175.328 0.024 0.000 1.062 33 H CA 1.756 57.788 56.048 -0.027 0.000 1.364 33 H CB -0.519 29.169 29.762 -0.125 0.000 1.409 33 H HN 0.465 nan 8.280 nan 0.000 0.519 34 F N 1.127 121.196 119.950 0.197 0.000 2.502 34 F HA 0.037 4.565 4.527 0.001 0.000 0.298 34 F C 2.097 178.093 175.800 0.326 0.000 1.111 34 F CA 0.737 58.925 58.000 0.313 0.000 1.445 34 F CB -0.019 39.089 39.000 0.179 0.000 1.081 34 F HN 0.312 nan 8.300 nan 0.000 0.558 35 E N -0.013 120.319 120.200 0.219 0.000 2.409 35 E HA -0.183 4.167 4.350 0.001 0.000 0.198 35 E C 1.671 178.299 176.600 0.046 0.000 1.024 35 E CA 0.360 56.846 56.400 0.144 0.000 0.861 35 E CB -0.186 29.542 29.700 0.047 0.000 0.788 35 E HN 0.578 nan 8.360 nan 0.000 0.521 36 Q N -0.860 118.829 119.800 -0.185 0.000 2.500 36 Q HA -0.108 4.233 4.340 0.001 0.000 0.213 36 Q C 0.786 176.327 176.000 -0.765 0.000 0.974 36 Q CA 0.552 55.974 55.803 -0.634 0.000 0.918 36 Q CB 0.209 28.203 28.738 -1.241 0.000 0.980 36 Q HN 0.446 nan 8.270 nan 0.000 0.505 37 W N -0.175 121.194 121.300 0.114 0.000 2.702 37 W HA 0.423 5.084 4.660 0.002 0.000 0.369 37 W C 0.427 176.996 176.519 0.084 0.000 0.987 37 W CA 0.367 57.754 57.345 0.069 0.000 1.702 37 W CB 1.283 30.757 29.460 0.023 0.000 1.138 37 W HN 0.060 nan 8.180 nan 0.000 0.552 38 G N 0.137 109.153 108.800 0.360 0.000 2.359 38 G HA2 0.051 4.012 3.960 0.001 0.000 0.293 38 G HA3 0.051 4.012 3.960 0.001 0.000 0.293 38 G C -1.136 173.983 174.900 0.365 0.000 1.300 38 G CA -0.936 44.375 45.100 0.351 0.000 0.888 38 G HN -0.290 nan 8.290 nan 0.000 0.541 39 T N 1.477 116.199 114.554 0.281 0.000 2.761 39 T HA 0.500 4.850 4.350 0.001 0.000 0.296 39 T C 0.610 175.380 174.700 0.116 0.000 0.934 39 T CA 0.052 62.247 62.100 0.159 0.000 1.091 39 T CB 0.397 69.330 68.868 0.109 0.000 0.896 39 T HN 0.451 nan 8.240 nan 0.000 0.515 40 L N 3.843 125.060 121.223 -0.010 0.000 2.305 40 L HA 0.316 4.657 4.340 0.001 0.000 0.281 40 L C 1.752 178.590 176.870 -0.053 0.000 1.085 40 L CA -0.505 54.253 54.840 -0.136 0.000 0.813 40 L CB 1.152 43.108 42.059 -0.172 0.000 1.157 40 L HN 0.808 nan 8.230 nan 0.000 0.436 41 T N -2.920 111.605 114.554 -0.048 0.000 3.040 41 T HA 0.158 4.509 4.350 0.001 0.000 0.250 41 T C 0.055 174.739 174.700 -0.026 0.000 1.058 41 T CA -0.155 61.936 62.100 -0.015 0.000 0.988 41 T CB 0.204 69.077 68.868 0.009 0.000 0.993 41 T HN 0.538 nan 8.240 nan 0.000 0.519 42 D N -0.706 119.665 120.400 -0.049 0.000 2.745 42 D HA 0.435 5.076 4.640 0.001 0.000 0.221 42 D C -2.019 174.249 176.300 -0.053 0.000 1.237 42 D CA -0.577 53.400 54.000 -0.038 0.000 0.781 42 D CB 1.755 42.539 40.800 -0.027 0.000 1.575 42 D HN 0.171 nan 8.370 nan 0.000 0.482 43 C N 4.019 123.301 119.300 -0.030 0.000 2.924 43 C HA 0.747 5.207 4.460 0.001 0.000 0.400 43 C C -1.868 173.119 174.990 -0.006 0.000 1.032 43 C CA -0.326 58.674 59.018 -0.030 0.000 1.236 43 C CB -0.103 27.616 27.740 -0.034 0.000 1.660 43 C HN 0.518 nan 8.230 nan 0.000 0.510 44 V N 6.882 126.804 119.914 0.014 0.000 3.012 44 V HA 0.795 4.916 4.120 0.001 0.000 0.307 44 V C -1.202 174.881 176.094 -0.019 0.000 1.166 44 V CA -0.287 62.019 62.300 0.009 0.000 0.974 44 V CB 2.521 34.362 31.823 0.031 0.000 1.040 44 V HN 0.753 nan 8.190 nan 0.000 0.428 45 V N 6.981 126.854 119.914 -0.068 0.000 2.398 45 V HA 0.489 4.610 4.120 0.001 0.000 0.286 45 V C 0.136 176.112 176.094 -0.196 0.000 1.026 45 V CA -0.504 61.705 62.300 -0.151 0.000 0.868 45 V CB 1.495 33.244 31.823 -0.124 0.000 0.982 45 V HN 0.900 nan 8.190 nan 0.000 0.443 46 M N 6.422 125.785 119.600 -0.394 0.000 2.162 46 M HA 0.466 4.947 4.480 0.001 0.000 0.356 46 M C 0.088 176.173 176.300 -0.358 0.000 1.303 46 M CA 0.287 55.328 55.300 -0.431 0.000 1.116 46 M CB 0.488 32.573 32.600 -0.859 0.000 1.632 46 M HN 0.728 nan 8.290 nan 0.000 0.469 47 R N 0.831 121.226 120.500 -0.174 0.000 2.795 47 R HA 0.607 4.948 4.340 0.001 0.000 0.275 47 R C -1.127 175.147 176.300 -0.043 0.000 0.981 47 R CA -1.125 54.915 56.100 -0.100 0.000 0.917 47 R CB 0.813 31.074 30.300 -0.066 0.000 1.202 47 R HN 0.476 nan 8.270 nan 0.000 0.469 48 D N 2.111 122.503 120.400 -0.013 0.000 2.520 48 D HA 0.020 4.660 4.640 0.001 0.000 0.243 48 D C -1.519 174.786 176.300 0.007 0.000 1.160 48 D CA -1.203 52.804 54.000 0.011 0.000 0.877 48 D CB 1.085 41.896 40.800 0.018 0.000 1.150 48 D HN 0.314 nan 8.370 nan 0.000 0.494 49 P HA -0.090 nan 4.420 nan 0.000 0.223 49 P C 0.436 177.742 177.300 0.010 0.000 1.144 49 P CA 0.814 63.921 63.100 0.012 0.000 0.783 49 P CB 0.237 31.948 31.700 0.019 0.000 0.771 50 N N -1.785 116.922 118.700 0.012 0.000 2.482 50 N HA -0.049 4.692 4.740 0.001 0.000 0.179 50 N C 1.188 176.702 175.510 0.007 0.000 1.039 50 N CA 1.213 54.269 53.050 0.010 0.000 0.884 50 N CB -0.182 38.312 38.487 0.012 0.000 1.113 50 N HN -0.028 nan 8.380 nan 0.000 0.440 51 T N -2.845 111.713 114.554 0.007 0.000 3.044 51 T HA 0.327 4.678 4.350 0.001 0.000 0.260 51 T C 0.440 175.141 174.700 0.003 0.000 1.019 51 T CA -0.296 61.807 62.100 0.005 0.000 0.921 51 T CB 0.286 69.157 68.868 0.005 0.000 1.053 51 T HN -0.034 nan 8.240 nan 0.000 0.533 52 K N -0.235 120.165 120.400 0.001 0.000 3.596 52 K HA -0.140 4.181 4.320 0.001 0.000 0.295 52 K C 0.179 176.777 176.600 -0.004 0.000 1.230 52 K CA 0.780 57.065 56.287 -0.003 0.000 1.029 52 K CB -1.346 31.154 32.500 -0.001 0.000 1.303 52 K HN 0.401 nan 8.250 nan 0.000 0.442 53 R N 1.973 122.474 120.500 0.002 0.000 2.504 53 R HA 0.022 4.363 4.340 0.001 0.000 0.291 53 R C 0.684 176.983 176.300 -0.003 0.000 0.974 53 R CA 0.401 56.505 56.100 0.007 0.000 1.077 53 R CB 0.300 30.606 30.300 0.011 0.000 0.926 53 R HN 0.277 nan 8.270 nan 0.000 0.407 54 S N 2.525 118.226 115.700 0.001 0.000 2.552 54 S HA -0.009 4.462 4.470 0.001 0.000 0.289 54 S C 1.107 175.688 174.600 -0.032 0.000 1.304 54 S CA -0.007 58.172 58.200 -0.036 0.000 1.063 54 S CB 0.454 63.645 63.200 -0.015 0.000 0.848 54 S HN 0.521 nan 8.310 nan 0.000 0.499 55 R N 3.010 123.446 120.500 -0.108 0.000 2.310 55 R HA 0.177 4.518 4.340 0.001 0.000 0.202 55 R C 1.568 177.913 176.300 0.074 0.000 0.933 55 R CA 0.515 56.606 56.100 -0.015 0.000 1.054 55 R CB -0.234 30.044 30.300 -0.036 0.000 0.985 55 R HN 0.997 nan 8.270 nan 0.000 0.489 56 G N 1.527 110.313 108.800 -0.024 0.000 2.147 56 G HA2 -0.293 3.668 3.960 0.001 0.000 0.244 56 G HA3 -0.293 3.668 3.960 0.001 0.000 0.244 56 G C -0.125 174.809 174.900 0.057 0.000 1.005 56 G CA 0.566 45.686 45.100 0.033 0.000 0.713 56 G HN 0.428 nan 8.290 nan 0.000 0.515 57 F N -2.634 117.217 119.950 -0.165 0.000 2.713 57 F HA 0.831 5.359 4.527 0.002 0.000 0.311 57 F C 0.167 175.737 175.800 -0.384 0.000 1.141 57 F CA -0.586 57.184 58.000 -0.384 0.000 0.939 57 F CB 0.849 39.603 39.000 -0.410 0.000 1.325 57 F HN 0.874 nan 8.300 nan 0.000 0.453 58 G N 0.144 108.649 108.800 -0.491 0.000 2.561 58 G HA2 0.653 4.613 3.960 0.001 0.000 0.310 58 G HA3 0.653 4.613 3.960 0.001 0.000 0.310 58 G C -2.551 171.948 174.900 -0.667 0.000 1.292 58 G CA -0.958 43.888 45.100 -0.423 0.000 0.811 58 G HN 0.654 nan 8.290 nan 0.000 0.482 59 F N -0.466 119.408 119.950 -0.127 0.000 2.588 59 F HA 0.658 5.186 4.527 0.001 0.000 0.310 59 F C 0.089 175.779 175.800 -0.184 0.000 1.082 59 F CA -0.923 57.006 58.000 -0.120 0.000 0.929 59 F CB 2.597 41.592 39.000 -0.009 0.000 1.254 59 F HN 0.465 nan 8.300 nan 0.000 0.455 60 V N -1.037 118.837 119.914 -0.067 0.000 2.656 60 V HA 0.884 5.005 4.120 0.001 0.000 0.307 60 V C -0.810 175.203 176.094 -0.134 0.000 1.051 60 V CA -0.459 61.720 62.300 -0.202 0.000 0.893 60 V CB 1.481 33.028 31.823 -0.461 0.000 0.999 60 V HN 0.754 nan 8.190 nan 0.000 0.426 61 T N 4.614 119.069 114.554 -0.164 0.000 2.841 61 T HA 0.668 5.019 4.350 0.001 0.000 0.285 61 T C -1.025 173.595 174.700 -0.134 0.000 0.991 61 T CA -0.113 61.949 62.100 -0.064 0.000 0.966 61 T CB 0.972 69.835 68.868 -0.008 0.000 0.962 61 T HN 0.644 nan 8.240 nan 0.000 0.438 62 Y N 0.600 120.933 120.300 0.056 0.000 2.432 62 Y HA 0.536 5.087 4.550 0.001 0.000 0.322 62 Y C 1.600 177.532 175.900 0.054 0.000 1.246 62 Y CA -0.980 57.161 58.100 0.067 0.000 1.268 62 Y CB 0.753 39.265 38.460 0.086 0.000 1.276 62 Y HN 0.734 nan 8.280 nan 0.000 0.499 63 A N 0.316 123.278 122.820 0.236 0.000 1.972 63 A HA -0.004 4.317 4.320 0.001 0.000 0.219 63 A C 0.840 178.498 177.584 0.123 0.000 1.169 63 A CA 1.888 54.008 52.037 0.139 0.000 0.635 63 A CB -0.839 18.230 19.000 0.115 0.000 0.810 63 A HN 0.718 nan 8.150 nan 0.000 0.446 64 T N -5.041 109.598 114.554 0.142 0.000 2.896 64 T HA 0.437 4.788 4.350 0.001 0.000 0.297 64 T C 0.752 175.502 174.700 0.083 0.000 1.108 64 T CA -0.036 62.119 62.100 0.092 0.000 1.004 64 T CB 1.414 70.319 68.868 0.061 0.000 1.159 64 T HN 0.720 nan 8.240 nan 0.000 0.499 65 V N -0.869 119.079 119.914 0.058 0.000 2.809 65 V HA 0.011 4.132 4.120 0.001 0.000 0.256 65 V C 2.196 178.289 176.094 -0.001 0.000 1.080 65 V CA 1.894 64.219 62.300 0.042 0.000 1.102 65 V CB -1.119 30.731 31.823 0.044 0.000 0.705 65 V HN 1.036 nan 8.190 nan 0.000 0.475 66 E N 0.920 121.118 120.200 -0.003 0.000 2.110 66 E HA -0.267 4.084 4.350 0.001 0.000 0.193 66 E C 2.152 178.714 176.600 -0.063 0.000 0.988 66 E CA 1.799 58.187 56.400 -0.021 0.000 0.804 66 E CB -0.153 29.545 29.700 -0.004 0.000 0.745 66 E HN 0.823 nan 8.360 nan 0.000 0.458 67 E N -0.247 119.896 120.200 -0.096 0.000 2.208 67 E HA -0.114 4.237 4.350 0.001 0.000 0.193 67 E C 2.108 178.381 176.600 -0.545 0.000 0.988 67 E CA 0.837 57.081 56.400 -0.260 0.000 0.828 67 E CB 0.289 29.868 29.700 -0.203 0.000 0.763 67 E HN 0.155 nan 8.360 nan 0.000 0.478 68 V N 1.940 121.661 119.914 -0.321 0.000 2.358 68 V HA -0.226 3.895 4.120 0.001 0.000 0.246 68 V C 1.673 177.678 176.094 -0.149 0.000 1.047 68 V CA 1.813 63.983 62.300 -0.216 0.000 1.035 68 V CB -0.351 31.479 31.823 0.011 0.000 0.658 68 V HN 0.203 nan 8.190 nan 0.000 0.452 69 D N 0.508 120.849 120.400 -0.097 0.000 2.144 69 D HA -0.091 4.550 4.640 0.001 0.000 0.200 69 D C 2.234 178.486 176.300 -0.080 0.000 0.978 69 D CA 1.544 55.505 54.000 -0.064 0.000 0.833 69 D CB -0.210 40.567 40.800 -0.039 0.000 0.961 69 D HN 0.441 nan 8.370 nan 0.000 0.470 70 A N 1.304 124.070 122.820 -0.090 0.000 1.877 70 A HA -0.057 4.263 4.320 0.001 0.000 0.216 70 A C 2.354 179.842 177.584 -0.159 0.000 1.186 70 A CA 2.196 54.213 52.037 -0.034 0.000 0.620 70 A CB -0.702 18.338 19.000 0.066 0.000 0.822 70 A HN 0.235 nan 8.150 nan 0.000 0.443 71 A N -1.413 121.241 122.820 -0.278 0.000 1.902 71 A HA -0.114 4.206 4.320 0.001 0.000 0.217 71 A C 2.127 179.587 177.584 -0.205 0.000 1.181 71 A CA 2.186 53.935 52.037 -0.479 0.000 0.623 71 A CB -0.459 18.427 19.000 -0.191 0.000 0.818 71 A HN 0.439 nan 8.150 nan 0.000 0.443 72 M N 0.504 120.045 119.600 -0.097 0.000 2.296 72 M HA -0.038 4.443 4.480 0.001 0.000 0.265 72 M C 1.069 177.331 176.300 -0.063 0.000 1.064 72 M CA 1.096 56.382 55.300 -0.023 0.000 1.109 72 M CB -0.623 31.965 32.600 -0.021 0.000 1.396 72 M HN 0.388 nan 8.290 nan 0.000 0.430 73 N N -0.455 118.188 118.700 -0.095 0.000 2.467 73 N HA 0.095 4.836 4.740 0.001 0.000 0.184 73 N C 1.010 176.451 175.510 -0.114 0.000 1.106 73 N CA 0.922 53.925 53.050 -0.079 0.000 0.892 73 N CB -0.058 38.404 38.487 -0.041 0.000 0.969 73 N HN 0.352 nan 8.380 nan 0.000 0.454 74 A N 0.574 123.255 122.820 -0.232 0.000 2.275 74 A HA 0.129 4.450 4.320 0.001 0.000 0.212 74 A C 0.926 178.177 177.584 -0.555 0.000 1.201 74 A CA -0.239 51.591 52.037 -0.346 0.000 0.843 74 A CB 0.044 18.642 19.000 -0.671 0.000 0.873 74 A HN 0.085 nan 8.150 nan 0.000 0.492 75 R N 0.921 121.184 120.500 -0.395 0.000 2.698 75 R HA 0.275 4.615 4.340 0.001 0.000 0.266 75 R C -2.331 173.842 176.300 -0.213 0.000 1.026 75 R CA -0.976 54.930 56.100 -0.324 0.000 1.102 75 R CB -0.213 30.041 30.300 -0.075 0.000 0.978 75 R HN 0.188 nan 8.270 nan 0.000 0.436 76 P HA 0.108 nan 4.420 nan 0.000 0.275 76 P C -1.020 176.137 177.300 -0.238 0.000 1.228 76 P CA -0.035 62.990 63.100 -0.125 0.000 0.786 76 P CB 0.695 32.370 31.700 -0.042 0.000 0.927 77 H N 1.542 120.615 119.070 0.006 0.000 2.476 77 H HA 0.310 4.866 4.556 0.001 0.000 0.328 77 H C -0.190 175.094 175.328 -0.074 0.000 1.073 77 H CA -0.394 55.650 56.048 -0.007 0.000 1.229 77 H CB 1.774 31.556 29.762 0.033 0.000 1.432 77 H HN 0.333 nan 8.280 nan 0.000 0.477 78 K N 3.590 123.977 120.400 -0.022 0.000 2.394 78 K HA 0.406 4.727 4.320 0.001 0.000 0.260 78 K C -1.486 174.940 176.600 -0.290 0.000 0.967 78 K CA -0.616 55.614 56.287 -0.096 0.000 0.855 78 K CB 0.880 33.359 32.500 -0.035 0.000 1.101 78 K HN 0.254 nan 8.250 nan 0.000 0.433 79 V N 4.548 124.291 119.914 -0.286 0.000 2.444 79 V HA 0.189 4.310 4.120 0.001 0.000 0.294 79 V C -0.461 175.524 176.094 -0.182 0.000 1.022 79 V CA -0.651 61.445 62.300 -0.341 0.000 0.850 79 V CB 1.479 33.115 31.823 -0.313 0.000 0.992 79 V HN 1.013 nan 8.190 nan 0.000 0.426 80 D N 4.193 124.508 120.400 -0.142 0.000 2.772 80 D HA -0.194 4.447 4.640 0.001 0.000 0.233 80 D C 1.304 177.526 176.300 -0.129 0.000 1.143 80 D CA 1.508 55.433 54.000 -0.126 0.000 0.700 80 D CB -1.033 39.670 40.800 -0.161 0.000 1.076 80 D HN 1.443 nan 8.370 nan 0.000 0.430 81 G N -0.183 108.559 108.800 -0.096 0.000 2.184 81 G HA2 -0.382 3.579 3.960 0.001 0.000 0.264 81 G HA3 -0.382 3.579 3.960 0.001 0.000 0.264 81 G C 0.338 175.196 174.900 -0.070 0.000 0.975 81 G CA 0.771 45.828 45.100 -0.071 0.000 0.642 81 G HN 0.605 nan 8.290 nan 0.000 0.536 82 R N 0.109 120.554 120.500 -0.091 0.000 2.494 82 R HA 0.611 4.952 4.340 0.001 0.000 0.305 82 R C 0.028 176.295 176.300 -0.055 0.000 0.959 82 R CA -0.651 55.406 56.100 -0.071 0.000 0.864 82 R CB 1.542 31.785 30.300 -0.094 0.000 1.159 82 R HN 0.222 nan 8.270 nan 0.000 0.446 83 V N 6.653 126.551 119.914 -0.026 0.000 2.421 83 V HA 0.112 4.232 4.120 0.001 0.000 0.271 83 V C 0.613 176.709 176.094 0.004 0.000 1.031 83 V CA -0.048 62.248 62.300 -0.006 0.000 1.032 83 V CB 0.256 32.083 31.823 0.007 0.000 1.009 83 V HN 0.646 nan 8.190 nan 0.000 0.477 84 V N 2.639 122.563 119.914 0.017 0.000 3.369 84 V HA 0.634 4.755 4.120 0.001 0.000 0.309 84 V C 0.014 176.146 176.094 0.063 0.000 1.069 84 V CA -0.761 61.554 62.300 0.024 0.000 1.042 84 V CB 1.713 33.555 31.823 0.030 0.000 1.192 84 V HN 0.844 nan 8.190 nan 0.000 0.447 85 E N 1.509 121.731 120.200 0.037 0.000 2.518 85 E HA 0.493 4.843 4.350 0.001 0.000 0.240 85 E C -2.872 173.766 176.600 0.063 0.000 0.996 85 E CA -2.112 54.331 56.400 0.071 0.000 0.768 85 E CB 1.815 31.550 29.700 0.059 0.000 1.329 85 E HN 0.650 nan 8.360 nan 0.000 0.408 86 P HA 0.173 nan 4.420 nan 0.000 0.275 86 P C -1.390 176.003 177.300 0.155 0.000 1.227 86 P CA -0.226 62.915 63.100 0.068 0.000 0.781 86 P CB 0.753 32.528 31.700 0.125 0.000 0.906 87 K N 1.826 122.324 120.400 0.164 0.000 2.542 87 K HA 0.355 4.675 4.320 0.001 0.000 0.259 87 K C -0.691 176.018 176.600 0.182 0.000 0.932 87 K CA -0.943 55.471 56.287 0.212 0.000 0.820 87 K CB 1.634 34.264 32.500 0.218 0.000 1.345 87 K HN 0.194 nan 8.250 nan 0.000 0.432 88 R N 1.031 121.623 120.500 0.153 0.000 2.583 88 R HA 0.052 4.393 4.340 0.001 0.000 0.274 88 R C -0.128 176.261 176.300 0.149 0.000 0.998 88 R CA -0.007 56.175 56.100 0.136 0.000 1.081 88 R CB -0.021 30.345 30.300 0.110 0.000 0.940 88 R HN 0.745 nan 8.270 nan 0.000 0.413 89 A N 3.633 126.565 122.820 0.187 0.000 2.451 89 A HA 0.248 4.569 4.320 0.001 0.000 0.266 89 A C 0.196 177.863 177.584 0.138 0.000 1.119 89 A CA -0.506 51.669 52.037 0.231 0.000 0.786 89 A CB 0.458 19.645 19.000 0.312 0.000 1.061 89 A HN 0.442 nan 8.150 nan 0.000 0.503 90 V N 4.151 124.130 119.914 0.108 0.000 2.461 90 V HA 0.258 4.379 4.120 0.001 0.000 0.275 90 V C 1.068 177.218 176.094 0.093 0.000 1.047 90 V CA 0.071 62.432 62.300 0.102 0.000 0.955 90 V CB 0.972 32.889 31.823 0.157 0.000 0.988 90 V HN 1.125 nan 8.190 nan 0.000 0.471 91 S N 5.617 121.351 115.700 0.057 0.000 2.559 91 S HA 0.062 4.533 4.470 0.001 0.000 0.282 91 S C 1.200 175.821 174.600 0.036 0.000 1.336 91 S CA -0.047 58.171 58.200 0.030 0.000 1.037 91 S CB 0.371 63.578 63.200 0.012 0.000 0.853 91 S HN 0.677 nan 8.310 nan 0.000 0.523 92 R N 0.994 121.504 120.500 0.017 0.000 2.105 92 R HA -0.157 4.184 4.340 0.001 0.000 0.239 92 R C 2.452 178.758 176.300 0.010 0.000 1.135 92 R CA 1.840 57.953 56.100 0.021 0.000 0.967 92 R CB -0.417 29.886 30.300 0.004 0.000 0.861 92 R HN 0.934 nan 8.270 nan 0.000 0.442 93 E N 0.760 120.959 120.200 -0.001 0.000 2.072 93 E HA -0.194 4.156 4.350 0.001 0.000 0.191 93 E C 0.947 177.534 176.600 -0.022 0.000 0.985 93 E CA 1.451 57.844 56.400 -0.012 0.000 0.801 93 E CB 0.118 29.810 29.700 -0.013 0.000 0.750 93 E HN 0.230 nan 8.360 nan 0.000 0.452 94 D N -0.055 120.335 120.400 -0.016 0.000 2.234 94 D HA -0.029 4.612 4.640 0.001 0.000 0.205 94 D C 1.844 178.100 176.300 -0.074 0.000 0.962 94 D CA 0.531 54.511 54.000 -0.033 0.000 0.855 94 D CB -0.066 40.727 40.800 -0.013 0.000 0.951 94 D HN 0.026 nan 8.370 nan 0.000 0.500 95 S N 0.485 116.160 115.700 -0.041 0.000 2.507 95 S HA -0.140 4.331 4.470 0.001 0.000 0.235 95 S C 1.748 176.230 174.600 -0.198 0.000 0.988 95 S CA 0.560 58.684 58.200 -0.127 0.000 0.944 95 S CB 0.042 63.336 63.200 0.155 0.000 0.762 95 S HN 0.153 nan 8.310 nan 0.000 0.526 96 Q N 1.079 120.815 119.800 -0.107 0.000 2.311 96 Q HA 0.113 4.454 4.340 0.001 0.000 0.203 96 Q C 0.441 176.371 176.000 -0.117 0.000 0.954 96 Q CA 0.649 56.397 55.803 -0.092 0.000 0.885 96 Q CB 0.190 28.895 28.738 -0.054 0.000 0.963 96 Q HN 0.202 nan 8.270 nan 0.000 0.471 97 R N 1.207 121.627 120.500 -0.133 0.000 2.643 97 R HA 0.169 4.510 4.340 0.001 0.000 0.270 97 R C -2.281 173.924 176.300 -0.159 0.000 1.061 97 R CA -1.779 54.245 56.100 -0.126 0.000 1.107 97 R CB -0.738 29.497 30.300 -0.108 0.000 0.999 97 R HN 0.039 nan 8.270 nan 0.000 0.460 98 P HA 0.043 nan 4.420 nan 0.000 0.267 98 P C 0.485 177.706 177.300 -0.130 0.000 1.209 98 P CA 0.591 63.617 63.100 -0.122 0.000 0.763 98 P CB 0.514 32.156 31.700 -0.097 0.000 0.816 99 G N 3.284 112.001 108.800 -0.139 0.000 2.166 99 G HA2 -0.347 3.613 3.960 0.001 0.000 0.260 99 G HA3 -0.347 3.613 3.960 0.001 0.000 0.260 99 G C 1.152 175.966 174.900 -0.143 0.000 0.986 99 G CA 0.376 45.404 45.100 -0.120 0.000 0.683 99 G HN 0.668 nan 8.290 nan 0.000 0.527 100 A N -0.735 121.940 122.820 -0.240 0.000 2.076 100 A HA 0.047 4.368 4.320 0.001 0.000 0.220 100 A C 1.594 179.077 177.584 -0.170 0.000 1.160 100 A CA 1.979 53.868 52.037 -0.247 0.000 0.653 100 A CB -0.409 18.372 19.000 -0.366 0.000 0.801 100 A HN 0.826 nan 8.150 nan 0.000 0.455 101 H N -1.573 117.420 119.070 -0.128 0.000 2.594 101 H HA 0.393 4.950 4.556 0.001 0.000 0.279 101 H C -0.188 175.049 175.328 -0.152 0.000 1.042 101 H CA -0.793 55.147 56.048 -0.180 0.000 1.177 101 H CB 0.229 29.837 29.762 -0.257 0.000 1.524 101 H HN 0.297 nan 8.280 nan 0.000 0.537 102 L N 1.285 122.499 121.223 -0.016 0.000 2.452 102 L HA 0.098 4.438 4.340 0.001 0.000 0.267 102 L C 0.390 177.225 176.870 -0.059 0.000 1.188 102 L CA 0.024 54.840 54.840 -0.040 0.000 0.821 102 L CB 0.801 42.837 42.059 -0.038 0.000 1.102 102 L HN 0.100 nan 8.230 nan 0.000 0.470 103 T N 2.817 117.315 114.554 -0.092 0.000 2.875 103 T HA 0.393 4.744 4.350 0.001 0.000 0.307 103 T C -0.093 174.576 174.700 -0.051 0.000 1.013 103 T CA -0.402 61.603 62.100 -0.158 0.000 0.970 103 T CB 0.213 68.925 68.868 -0.259 0.000 0.986 103 T HN 0.410 nan 8.240 nan 0.000 0.536 104 V N 1.318 121.238 119.914 0.010 0.000 2.960 104 V HA 0.647 4.768 4.120 0.001 0.000 0.315 104 V C 0.275 176.430 176.094 0.103 0.000 1.087 104 V CA -1.077 61.252 62.300 0.048 0.000 0.982 104 V CB 2.403 34.247 31.823 0.036 0.000 1.039 104 V HN 0.553 nan 8.190 nan 0.000 0.437 105 K N 0.565 121.030 120.400 0.109 0.000 2.355 105 K HA 0.319 4.640 4.320 0.001 0.000 0.198 105 K C 0.379 177.101 176.600 0.202 0.000 1.039 105 K CA -0.057 56.324 56.287 0.157 0.000 1.075 105 K CB 0.605 33.191 32.500 0.142 0.000 0.870 105 K HN 0.689 nan 8.250 nan 0.000 0.540 106 K N 2.263 122.748 120.400 0.143 0.000 2.221 106 K HA 0.348 4.668 4.320 0.001 0.000 0.258 106 K C -0.867 175.841 176.600 0.180 0.000 0.944 106 K CA -0.630 55.753 56.287 0.160 0.000 0.823 106 K CB 1.065 33.617 32.500 0.086 0.000 1.113 106 K HN 0.023 nan 8.250 nan 0.000 0.431 107 I N 0.548 121.239 120.570 0.201 0.000 2.603 107 I HA 0.496 4.667 4.170 0.001 0.000 0.300 107 I C -0.897 175.378 176.117 0.263 0.000 1.017 107 I CA -1.134 60.264 61.300 0.165 0.000 1.098 107 I CB 1.401 39.401 38.000 0.000 0.000 1.279 107 I HN 0.520 nan 8.210 nan 0.000 0.437 108 F N 5.762 125.780 119.950 0.114 0.000 2.411 108 F HA 0.625 5.152 4.527 -0.000 0.000 0.350 108 F C -0.847 174.914 175.800 -0.066 0.000 1.114 108 F CA -0.505 57.492 58.000 -0.006 0.000 1.135 108 F CB 1.316 40.328 39.000 0.019 0.000 1.120 108 F HN 0.246 nan 8.300 nan 0.000 0.495 109 V N 6.748 126.242 119.914 -0.701 0.000 2.293 109 V HA 0.555 4.676 4.120 0.001 0.000 0.275 109 V C 0.397 176.090 176.094 -0.668 0.000 1.021 109 V CA -0.482 61.564 62.300 -0.423 0.000 0.815 109 V CB 0.735 32.462 31.823 -0.161 0.000 1.025 109 V HN 0.988 nan 8.190 nan 0.000 0.448 110 G N 2.184 110.695 108.800 -0.482 0.000 2.400 110 G HA2 0.584 4.545 3.960 0.001 0.000 0.333 110 G HA3 0.584 4.545 3.960 0.001 0.000 0.333 110 G C 0.595 175.478 174.900 -0.028 0.000 1.143 110 G CA -0.171 44.771 45.100 -0.264 0.000 0.914 110 G HN 1.509 nan 8.290 nan 0.000 0.480 111 G N -0.014 108.792 108.800 0.010 0.000 2.203 111 G HA2 -0.139 3.822 3.960 0.001 0.000 0.231 111 G HA3 -0.139 3.822 3.960 0.001 0.000 0.231 111 G C 0.202 175.096 174.900 -0.010 0.000 1.058 111 G CA 0.195 45.306 45.100 0.017 0.000 0.781 111 G HN 1.536 nan 8.290 nan 0.000 0.496 112 I N -2.473 118.080 120.570 -0.028 0.000 2.437 112 I HA 0.660 4.831 4.170 0.001 0.000 0.298 112 I C 0.620 176.709 176.117 -0.047 0.000 0.984 112 I CA -1.351 59.923 61.300 -0.043 0.000 1.214 112 I CB 1.073 39.038 38.000 -0.059 0.000 1.365 112 I HN -0.089 nan 8.210 nan 0.000 0.469 113 K N 3.684 124.053 120.400 -0.053 0.000 2.440 113 K HA 0.027 4.348 4.320 0.001 0.000 0.270 113 K C 0.858 177.429 176.600 -0.048 0.000 0.980 113 K CA -0.342 55.915 56.287 -0.050 0.000 0.953 113 K CB 0.664 33.136 32.500 -0.047 0.000 0.925 113 K HN 0.606 nan 8.250 nan 0.000 0.497 114 E N 1.688 121.867 120.200 -0.035 0.000 2.118 114 E HA -0.206 4.145 4.350 0.001 0.000 0.195 114 E C 1.043 177.632 176.600 -0.019 0.000 0.992 114 E CA 1.431 57.813 56.400 -0.029 0.000 0.804 114 E CB -0.122 29.567 29.700 -0.019 0.000 0.741 114 E HN 0.653 nan 8.360 nan 0.000 0.458 115 D N 0.587 120.980 120.400 -0.010 0.000 2.325 115 D HA -0.034 4.607 4.640 0.001 0.000 0.234 115 D C -0.128 176.199 176.300 0.046 0.000 1.122 115 D CA -0.003 54.010 54.000 0.021 0.000 0.850 115 D CB -0.424 40.397 40.800 0.035 0.000 0.921 115 D HN -0.235 nan 8.370 nan 0.000 0.513 116 T N 1.229 115.782 114.554 -0.000 0.000 2.888 116 T HA 0.176 4.527 4.350 0.001 0.000 0.301 116 T C 0.205 174.972 174.700 0.112 0.000 1.001 116 T CA 0.105 62.227 62.100 0.037 0.000 1.147 116 T CB 1.232 70.076 68.868 -0.041 0.000 0.931 116 T HN 0.171 nan 8.240 nan 0.000 0.541 117 E N 1.618 121.943 120.200 0.207 0.000 2.339 117 E HA 0.257 4.607 4.350 0.001 0.000 0.262 117 E C 0.790 177.316 176.600 -0.123 0.000 0.934 117 E CA -0.875 55.511 56.400 -0.024 0.000 0.802 117 E CB 1.553 31.217 29.700 -0.059 0.000 1.275 117 E HN 0.583 nan 8.360 nan 0.000 0.427 118 E N 0.679 120.851 120.200 -0.048 0.000 2.130 118 E HA -0.255 4.095 4.350 0.001 0.000 0.196 118 E C 1.848 178.433 176.600 -0.025 0.000 0.998 118 E CA 1.415 57.807 56.400 -0.015 0.000 0.806 118 E CB -0.224 29.487 29.700 0.019 0.000 0.738 118 E HN 0.548 nan 8.360 nan 0.000 0.459 119 H N -0.018 119.008 119.070 -0.072 0.000 2.421 119 H HA -0.109 4.448 4.556 0.001 0.000 0.298 119 H C 1.656 176.958 175.328 -0.044 0.000 1.087 119 H CA 1.256 57.252 56.048 -0.087 0.000 1.330 119 H CB -0.460 29.206 29.762 -0.159 0.000 1.388 119 H HN 0.286 nan 8.280 nan 0.000 0.526 120 H N 1.284 120.079 119.070 -0.458 0.000 2.319 120 H HA -0.044 4.513 4.556 0.001 0.000 0.299 120 H C 2.786 178.104 175.328 -0.017 0.000 1.092 120 H CA 1.359 57.273 56.048 -0.223 0.000 1.302 120 H CB -0.149 29.453 29.762 -0.267 0.000 1.373 120 H HN 0.327 nan 8.280 nan 0.000 0.497 121 L N 0.243 121.561 121.223 0.159 0.000 2.083 121 L HA -0.171 4.170 4.340 0.001 0.000 0.209 121 L C 2.837 179.898 176.870 0.319 0.000 1.083 121 L CA 1.091 56.104 54.840 0.289 0.000 0.752 121 L CB -0.284 41.934 42.059 0.264 0.000 0.899 121 L HN 0.149 nan 8.230 nan 0.000 0.433 122 R N -0.110 120.506 120.500 0.194 0.000 2.075 122 R HA -0.129 4.212 4.340 0.001 0.000 0.232 122 R C 1.731 178.127 176.300 0.161 0.000 1.126 122 R CA 1.352 57.555 56.100 0.171 0.000 0.963 122 R CB -0.347 30.020 30.300 0.113 0.000 0.858 122 R HN 0.284 nan 8.270 nan 0.000 0.435 123 D N -0.694 119.795 120.400 0.150 0.000 2.351 123 D HA -0.167 4.474 4.640 0.001 0.000 0.216 123 D C 1.070 177.454 176.300 0.140 0.000 0.968 123 D CA 1.074 55.154 54.000 0.134 0.000 0.899 123 D CB 0.056 40.945 40.800 0.149 0.000 0.907 123 D HN 0.284 nan 8.370 nan 0.000 0.514 124 Y N -1.187 119.115 120.300 0.004 0.000 2.594 124 Y HA 0.106 4.656 4.550 0.001 0.000 0.283 124 Y C 1.475 177.378 175.900 0.005 0.000 1.140 124 Y CA 0.380 58.422 58.100 -0.096 0.000 1.261 124 Y CB -0.094 38.154 38.460 -0.354 0.000 1.358 124 Y HN -0.225 nan 8.280 nan 0.000 0.513 125 F N 1.101 121.161 119.950 0.183 0.000 2.416 125 F HA 0.056 4.584 4.527 0.002 0.000 0.296 125 F C 2.094 178.091 175.800 0.329 0.000 1.099 125 F CA 0.999 59.160 58.000 0.268 0.000 1.427 125 F CB -0.433 38.764 39.000 0.329 0.000 1.079 125 F HN 0.078 nan 8.300 nan 0.000 0.536 126 E N 0.171 120.567 120.200 0.327 0.000 2.160 126 E HA -0.265 4.085 4.350 0.001 0.000 0.195 126 E C 1.953 178.660 176.600 0.179 0.000 0.991 126 E CA 1.128 57.668 56.400 0.233 0.000 0.810 126 E CB -0.304 29.472 29.700 0.127 0.000 0.742 126 E HN 0.563 nan 8.360 nan 0.000 0.466 127 Q N -0.545 119.298 119.800 0.072 0.000 2.297 127 Q HA -0.181 4.160 4.340 0.001 0.000 0.208 127 Q C 1.173 177.069 176.000 -0.173 0.000 0.981 127 Q CA 1.203 56.936 55.803 -0.116 0.000 0.876 127 Q CB -0.046 28.502 28.738 -0.317 0.000 0.921 127 Q HN 0.451 nan 8.270 nan 0.000 0.446 128 Y N -1.049 119.286 120.300 0.058 0.000 2.500 128 Y HA 0.252 4.803 4.550 0.001 0.000 0.270 128 Y C 1.112 177.038 175.900 0.042 0.000 1.134 128 Y CA 0.428 58.542 58.100 0.023 0.000 1.293 128 Y CB 0.964 39.408 38.460 -0.026 0.000 1.063 128 Y HN 0.065 nan 8.280 nan 0.000 0.534 129 G N -0.319 108.667 108.800 0.309 0.000 2.356 129 G HA2 0.148 4.109 3.960 0.001 0.000 0.300 129 G HA3 0.148 4.109 3.960 0.001 0.000 0.300 129 G C -1.813 173.300 174.900 0.354 0.000 1.331 129 G CA -1.435 43.833 45.100 0.279 0.000 0.905 129 G HN -0.120 nan 8.290 nan 0.000 0.587 130 K N 0.574 121.120 120.400 0.244 0.000 2.412 130 K HA 0.417 4.738 4.320 0.001 0.000 0.284 130 K C 0.298 176.961 176.600 0.106 0.000 1.046 130 K CA -0.086 56.291 56.287 0.150 0.000 0.999 130 K CB -0.154 32.403 32.500 0.095 0.000 0.941 130 K HN 0.375 nan 8.250 nan 0.000 0.474 131 I N 5.241 125.783 120.570 -0.046 0.000 2.342 131 I HA 0.092 4.263 4.170 0.001 0.000 0.291 131 I C 1.040 177.065 176.117 -0.153 0.000 1.010 131 I CA -0.325 60.805 61.300 -0.283 0.000 1.308 131 I CB 1.432 39.250 38.000 -0.303 0.000 1.400 131 I HN 0.697 nan 8.210 nan 0.000 0.488 132 E N 4.777 124.883 120.200 -0.156 0.000 2.251 132 E HA 0.175 4.526 4.350 0.001 0.000 0.194 132 E C -0.146 176.406 176.600 -0.080 0.000 0.964 132 E CA 0.724 57.078 56.400 -0.076 0.000 0.868 132 E CB 0.842 30.522 29.700 -0.034 0.000 0.828 132 E HN 0.372 nan 8.360 nan 0.000 0.481 133 V N 1.475 121.319 119.914 -0.117 0.000 2.888 133 V HA 0.429 4.550 4.120 0.001 0.000 0.309 133 V C -0.611 175.424 176.094 -0.100 0.000 1.114 133 V CA -0.653 61.599 62.300 -0.081 0.000 0.940 133 V CB 2.648 34.443 31.823 -0.046 0.000 1.021 133 V HN -0.024 nan 8.190 nan 0.000 0.426 134 I N 2.952 123.487 120.570 -0.058 0.000 2.499 134 I HA 0.535 4.706 4.170 0.001 0.000 0.288 134 I C -0.697 175.416 176.117 -0.006 0.000 1.048 134 I CA -0.373 60.900 61.300 -0.045 0.000 1.062 134 I CB 2.297 40.273 38.000 -0.040 0.000 1.238 134 I HN 0.654 nan 8.210 nan 0.000 0.426 135 E N 7.112 127.326 120.200 0.022 0.000 2.279 135 E HA 0.450 4.801 4.350 0.001 0.000 0.252 135 E C -0.970 175.615 176.600 -0.025 0.000 0.894 135 E CA -0.426 55.995 56.400 0.036 0.000 0.785 135 E CB 2.384 32.161 29.700 0.129 0.000 1.237 135 E HN 0.467 nan 8.360 nan 0.000 0.418 136 I N 4.256 124.783 120.570 -0.072 0.000 2.291 136 I HA 0.146 4.317 4.170 0.001 0.000 0.292 136 I C 0.095 176.089 176.117 -0.206 0.000 1.064 136 I CA -0.494 60.715 61.300 -0.152 0.000 1.269 136 I CB 0.297 38.235 38.000 -0.103 0.000 1.418 136 I HN 0.374 nan 8.210 nan 0.000 0.485 137 M N 5.804 125.164 119.600 -0.400 0.000 2.228 137 M HA 0.227 4.707 4.480 0.001 0.000 0.351 137 M C 0.410 176.487 176.300 -0.372 0.000 1.233 137 M CA 0.125 55.155 55.300 -0.450 0.000 1.129 137 M CB 0.354 32.404 32.600 -0.917 0.000 1.604 137 M HN 0.581 nan 8.290 nan 0.000 0.457 138 T N -1.758 112.682 114.554 -0.191 0.000 2.901 138 T HA 0.438 4.789 4.350 0.001 0.000 0.293 138 T C -0.560 174.111 174.700 -0.048 0.000 1.084 138 T CA -1.068 60.965 62.100 -0.112 0.000 1.008 138 T CB 2.321 71.148 68.868 -0.067 0.000 1.170 138 T HN 0.594 nan 8.240 nan 0.000 0.509 139 D N 0.498 120.888 120.400 -0.017 0.000 2.382 139 D HA 0.106 4.747 4.640 0.001 0.000 0.245 139 D C -0.114 176.196 176.300 0.017 0.000 1.120 139 D CA -0.339 53.671 54.000 0.017 0.000 0.890 139 D CB 0.801 41.615 40.800 0.023 0.000 1.201 139 D HN 0.429 nan 8.370 nan 0.000 0.433 140 R N 1.796 122.314 120.500 0.030 0.000 2.421 140 R HA 0.309 4.649 4.340 0.001 0.000 0.305 140 R C 1.334 177.645 176.300 0.019 0.000 1.039 140 R CA 0.433 56.548 56.100 0.025 0.000 1.003 140 R CB 0.355 30.675 30.300 0.033 0.000 0.959 140 R HN 0.738 nan 8.270 nan 0.000 0.427 141 G N 1.312 110.120 108.800 0.013 0.000 2.377 141 G HA2 -0.412 3.549 3.960 0.001 0.000 0.250 141 G HA3 -0.412 3.549 3.960 0.001 0.000 0.250 141 G C 1.014 175.920 174.900 0.009 0.000 1.039 141 G CA 0.893 45.999 45.100 0.011 0.000 0.625 141 G HN 0.576 nan 8.290 nan 0.000 0.526 142 S N -0.045 115.661 115.700 0.010 0.000 2.388 142 S HA 0.345 4.816 4.470 0.001 0.000 0.223 142 S C 2.398 176.999 174.600 0.003 0.000 1.034 142 S CA 2.135 60.340 58.200 0.008 0.000 0.963 142 S CB -0.463 62.744 63.200 0.011 0.000 0.827 142 S HN 2.421 nan 8.310 nan 0.000 0.481 143 G N 0.943 109.743 108.800 -0.000 0.000 2.225 143 G HA2 -0.202 3.759 3.960 0.001 0.000 0.254 143 G HA3 -0.202 3.759 3.960 0.001 0.000 0.254 143 G C 0.045 174.937 174.900 -0.013 0.000 0.988 143 G CA 0.302 45.398 45.100 -0.007 0.000 0.625 143 G HN 0.479 nan 8.290 nan 0.000 0.527 144 K N 0.927 121.322 120.400 -0.008 0.000 2.448 144 K HA 0.254 4.575 4.320 0.001 0.000 0.278 144 K C 0.664 177.248 176.600 -0.027 0.000 1.009 144 K CA -0.013 56.268 56.287 -0.011 0.000 0.995 144 K CB 0.754 33.254 32.500 0.001 0.000 0.917 144 K HN 0.200 nan 8.250 nan 0.000 0.481 145 K N 2.157 122.535 120.400 -0.036 0.000 2.401 145 K HA 0.015 4.336 4.320 0.001 0.000 0.278 145 K C 1.084 177.649 176.600 -0.059 0.000 1.018 145 K CA 0.460 56.706 56.287 -0.068 0.000 0.981 145 K CB 0.409 32.874 32.500 -0.058 0.000 0.933 145 K HN 0.363 nan 8.250 nan 0.000 0.477 146 R N 1.510 121.941 120.500 -0.115 0.000 2.334 146 R HA 0.134 4.475 4.340 0.001 0.000 0.216 146 R C 0.512 176.847 176.300 0.059 0.000 0.905 146 R CA 0.495 56.582 56.100 -0.021 0.000 1.064 146 R CB 0.443 30.739 30.300 -0.006 0.000 1.046 146 R HN 0.949 nan 8.270 nan 0.000 0.508 147 G N 1.672 110.444 108.800 -0.047 0.000 2.137 147 G HA2 -0.281 3.679 3.960 0.001 0.000 0.237 147 G HA3 -0.281 3.679 3.960 0.001 0.000 0.237 147 G C -0.129 174.809 174.900 0.064 0.000 1.002 147 G CA 0.469 45.579 45.100 0.016 0.000 0.702 147 G HN 0.408 nan 8.290 nan 0.000 0.515 148 F N -2.376 117.463 119.950 -0.185 0.000 2.713 148 F HA 0.899 5.426 4.527 0.000 0.000 0.311 148 F C -0.420 175.125 175.800 -0.425 0.000 1.141 148 F CA -1.139 56.625 58.000 -0.393 0.000 0.939 148 F CB 0.859 39.544 39.000 -0.523 0.000 1.325 148 F HN 0.967 nan 8.300 nan 0.000 0.453 149 A N 1.015 123.572 122.820 -0.438 0.000 2.594 149 A HA 0.851 5.171 4.320 0.001 0.000 0.291 149 A C -2.364 174.914 177.584 -0.511 0.000 1.105 149 A CA -0.726 51.057 52.037 -0.423 0.000 0.694 149 A CB 1.314 20.178 19.000 -0.227 0.000 1.291 149 A HN 0.686 nan 8.150 nan 0.000 0.410 150 F N 0.118 120.047 119.950 -0.035 0.000 2.495 150 F HA 0.626 5.154 4.527 0.002 0.000 0.327 150 F C -0.076 175.667 175.800 -0.095 0.000 1.103 150 F CA -0.648 57.342 58.000 -0.017 0.000 0.949 150 F CB 2.452 41.487 39.000 0.058 0.000 1.142 150 F HN 0.274 nan 8.300 nan 0.000 0.457 151 V N 2.274 122.215 119.914 0.046 0.000 2.483 151 V HA 0.479 4.600 4.120 0.001 0.000 0.297 151 V C -0.503 175.515 176.094 -0.128 0.000 1.027 151 V CA -0.672 61.529 62.300 -0.165 0.000 0.855 151 V CB 1.976 33.538 31.823 -0.435 0.000 0.995 151 V HN 0.791 nan 8.190 nan 0.000 0.424 152 T N 5.672 120.117 114.554 -0.182 0.000 2.794 152 T HA 0.710 5.060 4.350 0.001 0.000 0.280 152 T C -0.566 174.008 174.700 -0.211 0.000 0.987 152 T CA -0.084 61.974 62.100 -0.070 0.000 0.993 152 T CB 0.784 69.637 68.868 -0.024 0.000 0.939 152 T HN 0.270 nan 8.240 nan 0.000 0.449 153 F N 0.858 120.801 119.950 -0.011 0.000 2.518 153 F HA 0.398 4.926 4.527 0.002 0.000 0.338 153 F C 1.618 177.424 175.800 0.010 0.000 1.065 153 F CA -1.241 56.760 58.000 0.002 0.000 1.012 153 F CB 0.753 39.755 39.000 0.003 0.000 1.297 153 F HN 0.483 nan 8.300 nan 0.000 0.489 154 D N -0.564 119.968 120.400 0.220 0.000 2.350 154 D HA -0.045 4.596 4.640 0.001 0.000 0.213 154 D C -0.710 175.652 176.300 0.103 0.000 1.031 154 D CA 0.716 54.788 54.000 0.121 0.000 0.861 154 D CB 0.187 41.036 40.800 0.083 0.000 0.926 154 D HN 0.398 nan 8.370 nan 0.000 0.520 155 D N -1.154 119.313 120.400 0.112 0.000 2.896 155 D HA 0.032 4.673 4.640 0.001 0.000 0.241 155 D C 1.028 177.310 176.300 -0.030 0.000 1.188 155 D CA -0.531 53.472 54.000 0.004 0.000 0.879 155 D CB 1.187 41.953 40.800 -0.057 0.000 1.553 155 D HN 0.055 nan 8.370 nan 0.000 0.515 156 H N 1.894 120.980 119.070 0.026 0.000 2.456 156 H HA -0.035 4.522 4.556 0.001 0.000 0.296 156 H C 1.031 176.339 175.328 -0.034 0.000 1.079 156 H CA 1.833 57.882 56.048 0.001 0.000 1.322 156 H CB 0.055 29.825 29.762 0.014 0.000 1.388 156 H HN 0.356 nan 8.280 nan 0.000 0.538 157 D N 0.124 120.160 120.400 -0.606 0.000 2.264 157 D HA -0.110 4.531 4.640 0.001 0.000 0.208 157 D C 1.796 178.001 176.300 -0.160 0.000 0.966 157 D CA 1.208 55.027 54.000 -0.302 0.000 0.864 157 D CB -0.092 40.506 40.800 -0.335 0.000 0.933 157 D HN 0.425 nan 8.370 nan 0.000 0.499 158 S N -1.062 114.507 115.700 -0.218 0.000 2.383 158 S HA -0.096 4.374 4.470 0.001 0.000 0.227 158 S C 2.105 176.417 174.600 -0.480 0.000 1.026 158 S CA 0.637 58.648 58.200 -0.316 0.000 0.981 158 S CB -0.096 62.835 63.200 -0.448 0.000 0.818 158 S HN 0.162 nan 8.310 nan 0.000 0.472 159 V N 2.508 122.174 119.914 -0.414 0.000 2.307 159 V HA -0.157 3.963 4.120 0.001 0.000 0.245 159 V C 2.039 178.046 176.094 -0.145 0.000 1.045 159 V CA 1.763 63.873 62.300 -0.316 0.000 1.024 159 V CB -0.690 31.064 31.823 -0.115 0.000 0.651 159 V HN 0.366 nan 8.190 nan 0.000 0.449 160 D N 0.132 120.511 120.400 -0.035 0.000 2.123 160 D HA -0.175 4.465 4.640 0.001 0.000 0.196 160 D C 2.195 178.511 176.300 0.026 0.000 0.992 160 D CA 1.225 55.243 54.000 0.030 0.000 0.833 160 D CB -0.263 40.600 40.800 0.104 0.000 0.954 160 D HN 0.422 nan 8.370 nan 0.000 0.455 161 K N 0.064 120.473 120.400 0.015 0.000 2.147 161 K HA -0.055 4.265 4.320 0.001 0.000 0.205 161 K C 2.243 178.904 176.600 0.102 0.000 1.049 161 K CA 0.578 56.922 56.287 0.094 0.000 0.936 161 K CB 0.070 32.668 32.500 0.162 0.000 0.722 161 K HN 0.212 nan 8.250 nan 0.000 0.446 162 I N 0.590 121.112 120.570 -0.080 0.000 2.206 162 I HA -0.214 3.957 4.170 0.001 0.000 0.239 162 I C 2.289 178.432 176.117 0.042 0.000 1.078 162 I CA 0.810 61.993 61.300 -0.195 0.000 1.367 162 I CB -0.377 37.338 38.000 -0.474 0.000 1.078 162 I HN -0.039 nan 8.210 nan 0.000 0.413 163 V N 0.643 120.560 119.914 0.005 0.000 2.688 163 V HA -0.204 3.917 4.120 0.001 0.000 0.256 163 V C 2.192 178.348 176.094 0.104 0.000 1.084 163 V CA 1.745 64.089 62.300 0.073 0.000 1.103 163 V CB -1.264 30.579 31.823 0.032 0.000 0.688 163 V HN 0.554 nan 8.190 nan 0.000 0.480 164 I N -2.602 118.025 120.570 0.096 0.000 2.928 164 I HA 0.067 4.238 4.170 0.001 0.000 0.266 164 I C 1.230 177.391 176.117 0.074 0.000 1.234 164 I CA 0.471 61.819 61.300 0.079 0.000 1.483 164 I CB -0.451 37.597 38.000 0.080 0.000 1.097 164 I HN 0.278 nan 8.210 nan 0.000 0.455 165 Q N 2.274 122.149 119.800 0.125 0.000 2.306 165 Q HA 0.139 4.479 4.340 0.001 0.000 0.241 165 Q C 0.624 176.560 176.000 -0.106 0.000 0.948 165 Q CA 0.102 55.927 55.803 0.036 0.000 0.886 165 Q CB 2.112 30.913 28.738 0.104 0.000 1.227 165 Q HN 0.325 nan 8.270 nan 0.000 0.457 166 K N 0.926 121.153 120.400 -0.287 0.000 2.128 166 K HA 0.014 4.335 4.320 0.001 0.000 0.202 166 K C -0.289 175.902 176.600 -0.682 0.000 1.050 166 K CA 0.799 56.784 56.287 -0.503 0.000 0.966 166 K CB 0.443 32.503 32.500 -0.732 0.000 0.759 166 K HN 0.375 nan 8.250 nan 0.000 0.454 167 Y N 0.104 120.220 120.300 -0.306 0.000 2.446 167 Y HA 0.383 4.934 4.550 0.001 0.000 0.338 167 Y C -0.400 175.135 175.900 -0.608 0.000 1.055 167 Y CA -0.970 56.941 58.100 -0.315 0.000 1.101 167 Y CB 1.573 39.946 38.460 -0.145 0.000 1.221 167 Y HN 0.007 nan 8.280 nan 0.000 0.460 168 H N 0.698 119.813 119.070 0.076 0.000 3.017 168 H HA 0.281 4.838 4.556 0.002 0.000 0.340 168 H C -1.203 173.788 175.328 -0.562 0.000 1.014 168 H CA -0.768 55.098 56.048 -0.304 0.000 1.341 168 H CB 1.863 31.526 29.762 -0.163 0.000 1.739 168 H HN 0.517 nan 8.280 nan 0.000 0.506 169 T N 3.511 117.602 114.554 -0.772 0.000 2.743 169 T HA 0.389 4.739 4.350 0.001 0.000 0.292 169 T C 0.291 174.655 174.700 -0.559 0.000 0.972 169 T CA -0.517 61.295 62.100 -0.481 0.000 0.967 169 T CB 0.773 69.495 68.868 -0.243 0.000 0.926 169 T HN 0.177 nan 8.240 nan 0.000 0.459 170 V N 4.361 124.075 119.914 -0.334 0.000 2.531 170 V HA 0.455 4.575 4.120 0.001 0.000 0.301 170 V C 0.471 176.457 176.094 -0.180 0.000 1.034 170 V CA -1.029 61.139 62.300 -0.219 0.000 0.865 170 V CB 1.518 33.249 31.823 -0.152 0.000 0.995 170 V HN 0.970 nan 8.190 nan 0.000 0.424 171 N N 3.749 122.318 118.700 -0.219 0.000 2.725 171 N HA -0.197 4.544 4.740 0.001 0.000 0.251 171 N C 1.042 176.385 175.510 -0.278 0.000 1.031 171 N CA 1.818 54.601 53.050 -0.445 0.000 0.720 171 N CB -1.048 37.051 38.487 -0.647 0.000 0.930 171 N HN 1.760 nan 8.380 nan 0.000 0.543 172 G N -1.325 107.324 108.800 -0.252 0.000 2.189 172 G HA2 -0.313 3.648 3.960 0.001 0.000 0.267 172 G HA3 -0.313 3.648 3.960 0.001 0.000 0.267 172 G C -0.069 174.435 174.900 -0.660 0.000 0.975 172 G CA 0.931 45.789 45.100 -0.403 0.000 0.644 172 G HN 0.816 nan 8.290 nan 0.000 0.537 173 H N -0.572 118.423 119.070 -0.126 0.000 2.985 173 H HA 0.341 4.898 4.556 0.001 0.000 0.360 173 H C -0.201 175.056 175.328 -0.118 0.000 1.221 173 H CA -0.686 55.296 56.048 -0.110 0.000 1.121 173 H CB 1.075 30.782 29.762 -0.091 0.000 1.854 173 H HN 0.192 nan 8.280 nan 0.000 0.551 174 N N 1.036 119.767 118.700 0.052 0.000 2.479 174 N HA 0.115 4.855 4.740 0.001 0.000 0.257 174 N C -0.390 175.143 175.510 0.039 0.000 1.232 174 N CA 0.250 53.309 53.050 0.015 0.000 0.920 174 N CB 0.708 39.213 38.487 0.030 0.000 1.105 174 N HN 0.612 nan 8.380 nan 0.000 0.444 175 C N 0.755 120.086 119.300 0.052 0.000 3.090 175 C HA 0.546 5.007 4.460 0.001 0.000 0.305 175 C C -0.175 174.899 174.990 0.139 0.000 1.292 175 C CA -1.084 57.975 59.018 0.068 0.000 1.482 175 C CB 1.019 28.777 27.740 0.031 0.000 1.897 175 C HN 0.765 nan 8.230 nan 0.000 0.469 176 E N 0.867 121.146 120.200 0.131 0.000 2.174 176 E HA 0.626 4.976 4.350 0.001 0.000 0.282 176 E C -1.209 175.501 176.600 0.182 0.000 0.992 176 E CA -0.362 56.143 56.400 0.175 0.000 0.803 176 E CB 1.412 31.208 29.700 0.161 0.000 1.090 176 E HN 0.640 nan 8.360 nan 0.000 0.396 177 V N 5.223 125.265 119.914 0.213 0.000 2.448 177 V HA 0.531 4.651 4.120 0.001 0.000 0.295 177 V C -0.245 175.935 176.094 0.144 0.000 1.025 177 V CA -0.693 61.689 62.300 0.137 0.000 0.859 177 V CB 1.565 33.373 31.823 -0.025 0.000 0.988 177 V HN 0.713 nan 8.190 nan 0.000 0.431 178 R N 2.330 122.940 120.500 0.184 0.000 2.855 178 R HA 0.586 4.926 4.340 0.001 0.000 0.266 178 R C -0.807 175.571 176.300 0.130 0.000 1.034 178 R CA -1.026 55.155 56.100 0.134 0.000 0.944 178 R CB 1.880 32.247 30.300 0.113 0.000 1.219 178 R HN 0.553 nan 8.270 nan 0.000 0.474 179 K N 0.795 121.239 120.400 0.073 0.000 2.326 179 K HA 0.343 4.664 4.320 0.001 0.000 0.275 179 K C -0.345 176.321 176.600 0.109 0.000 1.018 179 K CA -0.162 56.169 56.287 0.073 0.000 0.962 179 K CB 0.964 33.480 32.500 0.027 0.000 0.953 179 K HN 0.599 nan 8.250 nan 0.000 0.475 180 A N 3.778 126.691 122.820 0.154 0.000 2.401 180 A HA 0.325 4.646 4.320 0.001 0.000 0.259 180 A C -0.290 177.329 177.584 0.058 0.000 1.103 180 A CA -0.427 51.726 52.037 0.193 0.000 0.789 180 A CB 0.097 19.232 19.000 0.226 0.000 1.035 180 A HN 0.623 nan 8.150 nan 0.000 0.491 181 L N 2.175 123.412 121.223 0.023 0.000 2.331 181 L HA 0.443 4.784 4.340 0.001 0.000 0.275 181 L C 0.993 177.840 176.870 -0.040 0.000 1.022 181 L CA -0.624 54.198 54.840 -0.029 0.000 0.812 181 L CB 2.057 44.079 42.059 -0.060 0.000 1.257 181 L HN 0.922 nan 8.230 nan 0.000 0.435 182 S N 0.849 116.519 115.700 -0.050 0.000 2.608 182 S HA 0.106 4.577 4.470 0.001 0.000 0.261 182 S C 0.985 175.557 174.600 -0.047 0.000 1.314 182 S CA -0.436 57.729 58.200 -0.058 0.000 0.992 182 S CB 1.057 64.227 63.200 -0.051 0.000 0.935 182 S HN 0.745 nan 8.310 nan 0.000 0.564 183 K N 0.527 120.903 120.400 -0.041 0.000 2.089 183 K HA -0.255 4.066 4.320 0.001 0.000 0.210 183 K C 2.205 178.786 176.600 -0.030 0.000 1.048 183 K CA 2.042 58.313 56.287 -0.026 0.000 0.926 183 K CB -0.351 32.139 32.500 -0.017 0.000 0.714 183 K HN 0.758 nan 8.250 nan 0.000 0.448 184 Q N 0.004 119.785 119.800 -0.031 0.000 2.083 184 Q HA -0.133 4.208 4.340 0.001 0.000 0.198 184 Q C 1.997 177.974 176.000 -0.037 0.000 0.969 184 Q CA 1.533 57.318 55.803 -0.031 0.000 0.838 184 Q CB 0.084 28.806 28.738 -0.027 0.000 0.900 184 Q HN 0.437 nan 8.270 nan 0.000 0.436 185 E N 0.047 120.222 120.200 -0.042 0.000 2.077 185 E HA -0.193 4.158 4.350 0.001 0.000 0.193 185 E C 2.034 178.599 176.600 -0.057 0.000 0.989 185 E CA 0.949 57.320 56.400 -0.048 0.000 0.800 185 E CB 0.015 29.685 29.700 -0.050 0.000 0.746 185 E HN 0.285 nan 8.360 nan 0.000 0.452 186 M N 0.409 119.971 119.600 -0.062 0.000 2.065 186 M HA -0.168 4.313 4.480 0.001 0.000 0.259 186 M C 2.527 178.788 176.300 -0.066 0.000 1.071 186 M CA 1.580 56.833 55.300 -0.078 0.000 1.109 186 M CB -1.184 31.366 32.600 -0.083 0.000 1.313 186 M HN 0.141 nan 8.290 nan 0.000 0.408 187 A N -1.085 121.705 122.820 -0.050 0.000 2.019 187 A HA -0.129 4.192 4.320 0.001 0.000 0.219 187 A C 2.458 180.018 177.584 -0.040 0.000 1.164 187 A CA 2.141 54.153 52.037 -0.041 0.000 0.644 187 A CB -0.752 18.229 19.000 -0.031 0.000 0.805 187 A HN 0.524 nan 8.150 nan 0.000 0.449 188 S N -1.190 114.486 115.700 -0.042 0.000 2.470 188 S HA 0.237 4.708 4.470 0.001 0.000 0.225 188 S C 1.775 176.348 174.600 -0.045 0.000 1.006 188 S CA 0.985 59.162 58.200 -0.039 0.000 0.934 188 S CB -0.223 62.955 63.200 -0.037 0.000 0.778 188 S HN 0.732 nan 8.310 nan 0.000 0.517 189 A N 0.226 123.013 122.820 -0.054 0.000 2.220 189 A HA 0.401 4.722 4.320 0.001 0.000 0.211 189 A C 1.318 178.866 177.584 -0.059 0.000 1.176 189 A CA 0.207 52.208 52.037 -0.061 0.000 0.834 189 A CB -0.380 18.576 19.000 -0.074 0.000 0.868 189 A HN 0.452 nan 8.150 nan 0.000 0.488 190 S N 0.000 115.666 115.700 -0.057 0.000 2.498 190 S HA 0.000 4.471 4.470 0.001 0.000 0.327 190 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 190 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517