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 1pgz_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 0.000 176.616 176.600 0.027 0.000 0.988 8 K CA 0.000 56.303 56.287 0.027 0.000 0.838 8 K CB 0.000 32.514 32.500 0.024 0.000 1.064 9 E N 2.435 122.654 120.200 0.032 0.000 2.376 9 E HA 0.387 4.737 4.350 0.000 0.000 0.254 9 E C -2.137 174.481 176.600 0.031 0.000 1.213 9 E CA -1.916 54.503 56.400 0.032 0.000 0.945 9 E CB -0.017 29.706 29.700 0.037 0.000 1.057 9 E HN 0.031 nan 8.360 nan 0.000 0.479 10 P HA -0.078 nan 4.420 nan 0.000 0.267 10 P C 0.610 177.924 177.300 0.023 0.000 1.200 10 P CA 0.166 63.279 63.100 0.023 0.000 0.772 10 P CB 0.553 32.266 31.700 0.021 0.000 0.855 11 E N 2.466 122.674 120.200 0.012 0.000 2.038 11 E HA -0.318 4.032 4.350 0.000 0.000 0.195 11 E C 1.574 178.177 176.600 0.006 0.000 1.000 11 E CA 1.650 58.054 56.400 0.006 0.000 0.803 11 E CB -0.087 29.605 29.700 -0.012 0.000 0.750 11 E HN 0.346 nan 8.360 nan 0.000 0.448 12 Q N 0.107 119.905 119.800 -0.003 0.000 2.133 12 Q HA -0.155 4.185 4.340 0.000 0.000 0.208 12 Q C 2.016 178.034 176.000 0.030 0.000 0.991 12 Q CA 1.287 57.090 55.803 -0.000 0.000 0.867 12 Q CB -0.253 28.483 28.738 -0.004 0.000 0.911 12 Q HN 0.260 nan 8.270 nan 0.000 0.417 13 L N -0.042 121.204 121.223 0.038 0.000 2.552 13 L HA 0.018 4.358 4.340 0.000 0.000 0.227 13 L C 1.368 178.281 176.870 0.071 0.000 1.146 13 L CA 1.400 56.274 54.840 0.056 0.000 0.858 13 L CB -0.300 41.790 42.059 0.053 0.000 0.969 13 L HN 0.187 nan 8.230 nan 0.000 0.451 14 R N -0.941 119.602 120.500 0.071 0.000 2.362 14 R HA 0.114 4.454 4.340 0.000 0.000 0.227 14 R C 0.561 176.932 176.300 0.119 0.000 0.905 14 R CA -0.071 56.092 56.100 0.104 0.000 1.067 14 R CB 0.672 31.028 30.300 0.093 0.000 1.078 14 R HN 0.115 nan 8.270 nan 0.000 0.516 15 K N 1.121 121.573 120.400 0.087 0.000 2.156 15 K HA 0.420 4.740 4.320 0.000 0.000 0.254 15 K C -1.067 175.617 176.600 0.141 0.000 0.950 15 K CA -0.466 55.874 56.287 0.087 0.000 0.849 15 K CB 1.185 33.707 32.500 0.036 0.000 1.100 15 K HN -0.099 nan 8.250 nan 0.000 0.434 16 L N 3.731 125.040 121.223 0.145 0.000 2.354 16 L HA 0.490 4.830 4.340 0.000 0.000 0.269 16 L C -0.753 176.250 176.870 0.222 0.000 1.005 16 L CA -1.188 53.737 54.840 0.141 0.000 0.819 16 L CB 1.578 43.633 42.059 -0.007 0.000 1.311 16 L HN 0.648 nan 8.230 nan 0.000 0.423 17 F N 4.140 124.117 119.950 0.045 0.000 2.404 17 F HA 0.518 5.045 4.527 0.000 0.000 0.345 17 F C -0.465 175.192 175.800 -0.239 0.000 1.110 17 F CA -0.533 57.350 58.000 -0.194 0.000 1.130 17 F CB 0.746 39.658 39.000 -0.147 0.000 1.129 17 F HN 0.096 nan 8.300 nan 0.000 0.500 18 I N 6.204 126.211 120.570 -0.938 0.000 2.382 18 I HA 0.359 4.529 4.170 0.000 0.000 0.285 18 I C 0.445 176.073 176.117 -0.814 0.000 1.007 18 I CA -0.442 60.480 61.300 -0.630 0.000 1.142 18 I CB 0.530 38.273 38.000 -0.429 0.000 1.289 18 I HN 0.728 nan 8.210 nan 0.000 0.453 19 G N 2.787 111.292 108.800 -0.492 0.000 2.461 19 G HA2 0.531 4.491 3.960 0.000 0.000 0.329 19 G HA3 0.531 4.491 3.960 0.000 0.000 0.329 19 G C 0.677 175.528 174.900 -0.081 0.000 1.170 19 G CA -0.167 44.770 45.100 -0.272 0.000 0.935 19 G HN 0.994 nan 8.290 nan 0.000 0.492 20 G N -0.910 107.881 108.800 -0.015 0.000 2.168 20 G HA2 -0.250 3.710 3.960 0.000 0.000 0.257 20 G HA3 -0.250 3.710 3.960 0.000 0.000 0.257 20 G C 0.555 175.451 174.900 -0.006 0.000 0.997 20 G CA 0.417 45.523 45.100 0.012 0.000 0.708 20 G HN 0.709 nan 8.290 nan 0.000 0.520 21 L N 0.764 121.964 121.223 -0.039 0.000 2.529 21 L HA 0.260 4.601 4.340 0.000 0.000 0.287 21 L C 1.499 178.345 176.870 -0.040 0.000 1.241 21 L CA 0.570 55.377 54.840 -0.056 0.000 0.857 21 L CB 0.563 42.566 42.059 -0.093 0.000 1.113 21 L HN 0.325 nan 8.230 nan 0.000 0.504 22 S N 1.401 117.051 115.700 -0.083 0.000 2.576 22 S HA 0.056 4.526 4.470 0.000 0.000 0.276 22 S C 1.090 175.589 174.600 -0.168 0.000 1.339 22 S CA -0.530 57.593 58.200 -0.128 0.000 1.039 22 S CB 0.447 63.498 63.200 -0.249 0.000 0.902 22 S HN 0.443 nan 8.310 nan 0.000 0.516 23 F N 2.851 122.789 119.950 -0.021 0.000 2.192 23 F HA -0.051 4.476 4.527 0.000 0.000 0.301 23 F C 1.584 177.368 175.800 -0.027 0.000 1.079 23 F CA 1.472 59.457 58.000 -0.023 0.000 1.303 23 F CB -0.761 38.230 39.000 -0.014 0.000 1.024 23 F HN 0.776 nan 8.300 nan 0.000 0.494 24 E N 0.671 120.308 120.200 -0.939 0.000 2.394 24 E HA 0.142 4.492 4.350 0.000 0.000 0.191 24 E C -0.380 176.044 176.600 -0.293 0.000 1.044 24 E CA -0.236 55.836 56.400 -0.546 0.000 0.939 24 E CB -0.472 28.790 29.700 -0.730 0.000 1.089 24 E HN 0.227 nan 8.360 nan 0.000 0.456 25 T N 1.821 116.243 114.554 -0.221 0.000 2.817 25 T HA 0.268 4.618 4.350 0.000 0.000 0.293 25 T C -0.055 174.590 174.700 -0.091 0.000 0.964 25 T CA -0.245 61.772 62.100 -0.138 0.000 1.085 25 T CB 1.463 70.261 68.868 -0.117 0.000 0.921 25 T HN 0.339 nan 8.240 nan 0.000 0.502 26 T N -0.213 114.303 114.554 -0.063 0.000 2.908 26 T HA 0.374 4.724 4.350 0.000 0.000 0.290 26 T C 0.617 175.301 174.700 -0.027 0.000 1.034 26 T CA -0.950 61.124 62.100 -0.044 0.000 1.010 26 T CB 1.500 70.348 68.868 -0.032 0.000 1.068 26 T HN 0.286 nan 8.240 nan 0.000 0.481 27 D N 0.814 121.199 120.400 -0.026 0.000 2.242 27 D HA -0.208 4.432 4.640 0.000 0.000 0.190 27 D C 1.858 178.162 176.300 0.008 0.000 1.012 27 D CA 1.747 55.740 54.000 -0.012 0.000 0.875 27 D CB -0.031 40.761 40.800 -0.013 0.000 0.922 27 D HN 0.646 nan 8.370 nan 0.000 0.448 28 E N 0.265 120.466 120.200 0.002 0.000 2.012 28 E HA -0.211 4.139 4.350 0.000 0.000 0.211 28 E C 2.320 178.934 176.600 0.025 0.000 1.029 28 E CA 1.728 58.133 56.400 0.009 0.000 0.867 28 E CB -0.762 28.937 29.700 -0.001 0.000 0.790 28 E HN 0.424 nan 8.360 nan 0.000 0.482 29 S N 1.367 117.074 115.700 0.013 0.000 2.372 29 S HA -0.227 4.243 4.470 0.000 0.000 0.227 29 S C 2.136 176.783 174.600 0.078 0.000 1.044 29 S CA 1.540 59.754 58.200 0.024 0.000 1.050 29 S CB -0.724 62.466 63.200 -0.016 0.000 0.901 29 S HN 0.176 nan 8.310 nan 0.000 0.447 30 L N 2.328 123.600 121.223 0.082 0.000 1.971 30 L HA -0.108 4.232 4.340 0.000 0.000 0.215 30 L C 2.804 179.831 176.870 0.263 0.000 1.072 30 L CA 2.280 57.229 54.840 0.181 0.000 0.758 30 L CB -1.000 41.119 42.059 0.101 0.000 0.889 30 L HN 0.414 nan 8.230 nan 0.000 0.433 31 R N -1.142 119.445 120.500 0.146 0.000 2.082 31 R HA -0.214 4.127 4.340 0.000 0.000 0.234 31 R C 2.493 178.874 176.300 0.135 0.000 1.136 31 R CA 1.949 58.124 56.100 0.125 0.000 0.935 31 R CB -0.766 29.568 30.300 0.057 0.000 0.842 31 R HN 0.487 nan 8.270 nan 0.000 0.430 32 S N -0.607 115.151 115.700 0.096 0.000 2.407 32 S HA -0.259 4.211 4.470 0.000 0.000 0.235 32 S C 1.801 176.444 174.600 0.072 0.000 1.036 32 S CA 1.951 60.189 58.200 0.064 0.000 1.013 32 S CB -0.394 62.833 63.200 0.044 0.000 0.820 32 S HN 0.678 nan 8.310 nan 0.000 0.476 33 H N -0.495 118.593 119.070 0.029 0.000 2.306 33 H HA 0.161 4.717 4.556 0.000 0.000 0.307 33 H C 1.416 176.760 175.328 0.027 0.000 1.061 33 H CA 1.923 57.948 56.048 -0.038 0.000 1.359 33 H CB -0.617 29.065 29.762 -0.133 0.000 1.407 33 H HN 0.473 nan 8.280 nan 0.000 0.517 34 F N 1.222 121.304 119.950 0.219 0.000 2.699 34 F HA 0.036 4.563 4.527 0.000 0.000 0.298 34 F C 2.026 178.018 175.800 0.319 0.000 1.154 34 F CA 0.662 58.874 58.000 0.353 0.000 1.457 34 F CB -0.024 39.139 39.000 0.271 0.000 1.106 34 F HN 0.347 nan 8.300 nan 0.000 0.585 35 E N -0.129 120.217 120.200 0.242 0.000 2.418 35 E HA -0.176 4.174 4.350 0.000 0.000 0.197 35 E C 1.875 178.500 176.600 0.042 0.000 1.026 35 E CA 0.319 56.825 56.400 0.176 0.000 0.862 35 E CB -0.159 29.587 29.700 0.076 0.000 0.799 35 E HN 0.587 nan 8.360 nan 0.000 0.518 36 Q N -0.455 119.216 119.800 -0.215 0.000 2.181 36 Q HA -0.153 4.187 4.340 0.000 0.000 0.205 36 Q C 1.126 176.748 176.000 -0.630 0.000 0.980 36 Q CA 0.955 56.381 55.803 -0.628 0.000 0.862 36 Q CB 0.057 28.000 28.738 -1.325 0.000 0.905 36 Q HN 0.475 nan 8.270 nan 0.000 0.429 37 W N 0.065 121.422 121.300 0.094 0.000 3.239 37 W HA 0.407 5.067 4.660 0.000 0.000 0.368 37 W C 0.489 176.994 176.519 -0.024 0.000 1.154 37 W CA 0.627 57.989 57.345 0.027 0.000 1.860 37 W CB 0.760 30.228 29.460 0.012 0.000 1.094 37 W HN 0.101 nan 8.180 nan 0.000 0.643 38 G N -0.034 108.922 108.800 0.259 0.000 2.368 38 G HA2 -0.012 3.948 3.960 0.000 0.000 0.302 38 G HA3 -0.012 3.948 3.960 0.000 0.000 0.302 38 G C -1.070 174.055 174.900 0.374 0.000 1.329 38 G CA -1.055 44.198 45.100 0.254 0.000 0.935 38 G HN -0.266 nan 8.290 nan 0.000 0.590 39 T N 1.602 116.333 114.554 0.295 0.000 2.737 39 T HA 0.504 4.854 4.350 0.000 0.000 0.296 39 T C 0.819 175.648 174.700 0.214 0.000 0.922 39 T CA 0.050 62.272 62.100 0.204 0.000 1.079 39 T CB 0.328 69.273 68.868 0.128 0.000 0.892 39 T HN 0.490 nan 8.240 nan 0.000 0.514 40 L N 3.221 124.488 121.223 0.073 0.000 2.418 40 L HA 0.409 4.749 4.340 0.000 0.000 0.265 40 L C 1.701 178.555 176.870 -0.027 0.000 1.143 40 L CA -0.466 54.318 54.840 -0.092 0.000 0.809 40 L CB 0.935 42.897 42.059 -0.161 0.000 1.124 40 L HN 0.778 nan 8.230 nan 0.000 0.456 41 T N -4.129 110.398 114.554 -0.045 0.000 3.058 41 T HA 0.251 4.601 4.350 0.000 0.000 0.278 41 T C -0.198 174.486 174.700 -0.028 0.000 0.974 41 T CA -0.271 61.820 62.100 -0.014 0.000 0.893 41 T CB 0.242 69.115 68.868 0.008 0.000 1.138 41 T HN 0.532 nan 8.240 nan 0.000 0.529 42 D N -0.408 119.960 120.400 -0.053 0.000 2.706 42 D HA 0.479 5.119 4.640 0.000 0.000 0.227 42 D C -1.971 174.293 176.300 -0.060 0.000 1.233 42 D CA -0.421 53.553 54.000 -0.044 0.000 0.768 42 D CB 1.906 42.683 40.800 -0.039 0.000 1.490 42 D HN 0.185 nan 8.370 nan 0.000 0.458 43 C N 4.043 123.324 119.300 -0.033 0.000 3.080 43 C HA 0.657 5.117 4.460 0.000 0.000 0.388 43 C C -1.818 173.166 174.990 -0.010 0.000 1.079 43 C CA -0.388 58.610 59.018 -0.032 0.000 1.289 43 C CB -0.448 27.270 27.740 -0.036 0.000 1.702 43 C HN 0.481 nan 8.230 nan 0.000 0.516 44 V N 6.561 126.480 119.914 0.008 0.000 3.007 44 V HA 0.851 4.971 4.120 0.000 0.000 0.311 44 V C -1.096 174.971 176.094 -0.045 0.000 1.120 44 V CA -0.302 61.996 62.300 -0.002 0.000 0.980 44 V CB 2.501 34.339 31.823 0.026 0.000 1.033 44 V HN 0.684 nan 8.190 nan 0.000 0.429 45 V N 7.194 127.055 119.914 -0.088 0.000 2.370 45 V HA 0.489 4.609 4.120 0.000 0.000 0.283 45 V C 0.086 176.052 176.094 -0.214 0.000 1.023 45 V CA -0.651 61.545 62.300 -0.173 0.000 0.857 45 V CB 1.545 33.288 31.823 -0.133 0.000 0.985 45 V HN 0.834 nan 8.190 nan 0.000 0.443 46 M N 6.604 125.958 119.600 -0.410 0.000 2.211 46 M HA 0.542 5.022 4.480 0.000 0.000 0.356 46 M C 0.054 176.138 176.300 -0.360 0.000 1.216 46 M CA 0.093 55.141 55.300 -0.420 0.000 1.134 46 M CB 0.759 32.898 32.600 -0.768 0.000 1.564 46 M HN 0.751 nan 8.290 nan 0.000 0.463 47 R N 0.388 120.782 120.500 -0.176 0.000 2.817 47 R HA 0.532 4.872 4.340 0.000 0.000 0.268 47 R C -1.226 175.052 176.300 -0.037 0.000 1.027 47 R CA -0.884 55.156 56.100 -0.101 0.000 0.928 47 R CB 0.896 31.155 30.300 -0.067 0.000 1.228 47 R HN 0.473 nan 8.270 nan 0.000 0.469 48 D N 1.304 121.700 120.400 -0.007 0.000 2.401 48 D HA 0.120 4.760 4.640 0.000 0.000 0.254 48 D C -1.554 174.752 176.300 0.010 0.000 1.192 48 D CA -2.063 51.946 54.000 0.015 0.000 0.885 48 D CB 1.272 42.085 40.800 0.022 0.000 1.147 48 D HN 0.215 nan 8.370 nan 0.000 0.478 49 P HA -0.156 nan 4.420 nan 0.000 0.217 49 P C 0.384 177.690 177.300 0.010 0.000 1.148 49 P CA 1.433 64.541 63.100 0.013 0.000 0.834 49 P CB 0.233 31.944 31.700 0.019 0.000 0.783 50 N N -2.114 116.593 118.700 0.012 0.000 2.319 50 N HA -0.059 4.681 4.740 0.000 0.000 0.189 50 N C 1.605 177.119 175.510 0.007 0.000 1.042 50 N CA 1.399 54.454 53.050 0.009 0.000 0.879 50 N CB -0.406 38.087 38.487 0.011 0.000 1.052 50 N HN 0.126 nan 8.380 nan 0.000 0.446 51 T N -0.638 113.921 114.554 0.008 0.000 3.113 51 T HA 0.054 4.404 4.350 0.000 0.000 0.263 51 T C 0.665 175.368 174.700 0.006 0.000 1.143 51 T CA 0.496 62.600 62.100 0.007 0.000 1.090 51 T CB -0.009 68.863 68.868 0.007 0.000 0.922 51 T HN 0.037 nan 8.240 nan 0.000 0.521 52 K N -0.153 120.250 120.400 0.004 0.000 3.274 52 K HA -0.181 4.139 4.320 0.000 0.000 0.305 52 K C 0.382 176.983 176.600 0.001 0.000 1.225 52 K CA 0.670 56.958 56.287 0.000 0.000 0.904 52 K CB -1.562 30.939 32.500 0.001 0.000 1.227 52 K HN 0.573 nan 8.250 nan 0.000 0.453 53 R N 1.895 122.399 120.500 0.007 0.000 2.438 53 R HA 0.143 4.483 4.340 0.000 0.000 0.287 53 R C 0.157 176.461 176.300 0.006 0.000 1.077 53 R CA 0.243 56.353 56.100 0.018 0.000 1.034 53 R CB 0.903 31.214 30.300 0.019 0.000 0.993 53 R HN 0.166 nan 8.270 nan 0.000 0.459 54 S N 2.349 118.056 115.700 0.012 0.000 2.563 54 S HA -0.010 4.460 4.470 0.000 0.000 0.284 54 S C 0.921 175.510 174.600 -0.018 0.000 1.331 54 S CA 0.208 58.390 58.200 -0.030 0.000 1.047 54 S CB 0.512 63.703 63.200 -0.015 0.000 0.859 54 S HN 0.670 nan 8.310 nan 0.000 0.514 55 R N 2.520 122.968 120.500 -0.086 0.000 2.359 55 R HA 0.216 4.556 4.340 0.000 0.000 0.231 55 R C 1.511 177.880 176.300 0.114 0.000 0.913 55 R CA 0.489 56.603 56.100 0.023 0.000 1.075 55 R CB -0.090 30.238 30.300 0.047 0.000 1.087 55 R HN 0.985 nan 8.270 nan 0.000 0.515 56 G N 1.553 110.365 108.800 0.020 0.000 2.136 56 G HA2 -0.296 3.664 3.960 0.000 0.000 0.242 56 G HA3 -0.296 3.664 3.960 0.000 0.000 0.242 56 G C -0.115 174.833 174.900 0.079 0.000 0.989 56 G CA 0.540 45.679 45.100 0.065 0.000 0.682 56 G HN 0.426 nan 8.290 nan 0.000 0.522 57 F N -2.042 117.804 119.950 -0.173 0.000 2.668 57 F HA 0.823 5.350 4.527 0.000 0.000 0.309 57 F C 0.068 175.613 175.800 -0.425 0.000 1.117 57 F CA -0.615 57.148 58.000 -0.395 0.000 0.951 57 F CB 1.045 39.777 39.000 -0.448 0.000 1.323 57 F HN 0.810 nan 8.300 nan 0.000 0.451 58 G N 0.526 108.993 108.800 -0.555 0.000 2.600 58 G HA2 0.651 4.611 3.960 0.000 0.000 0.293 58 G HA3 0.651 4.611 3.960 0.000 0.000 0.293 58 G C -2.553 171.950 174.900 -0.662 0.000 1.408 58 G CA -0.989 43.801 45.100 -0.516 0.000 0.782 58 G HN 0.646 nan 8.290 nan 0.000 0.482 59 F N -0.458 119.414 119.950 -0.131 0.000 2.563 59 F HA 0.698 5.225 4.527 0.000 0.000 0.316 59 F C 0.259 175.947 175.800 -0.186 0.000 1.076 59 F CA -0.906 57.022 58.000 -0.121 0.000 0.921 59 F CB 2.719 41.710 39.000 -0.016 0.000 1.209 59 F HN 0.429 nan 8.300 nan 0.000 0.462 60 V N -1.112 118.774 119.914 -0.047 0.000 2.789 60 V HA 0.882 5.002 4.120 0.000 0.000 0.311 60 V C -0.879 175.091 176.094 -0.207 0.000 1.073 60 V CA -0.498 61.663 62.300 -0.231 0.000 0.921 60 V CB 1.525 33.039 31.823 -0.515 0.000 1.009 60 V HN 0.753 nan 8.190 nan 0.000 0.426 61 T N 3.954 118.356 114.554 -0.252 0.000 2.879 61 T HA 0.679 5.029 4.350 0.000 0.000 0.290 61 T C -1.094 173.483 174.700 -0.205 0.000 0.993 61 T CA -0.180 61.830 62.100 -0.150 0.000 0.975 61 T CB 1.153 69.988 68.868 -0.055 0.000 0.981 61 T HN 0.657 nan 8.240 nan 0.000 0.439 62 Y N 0.413 120.734 120.300 0.035 0.000 2.545 62 Y HA 0.576 5.126 4.550 0.000 0.000 0.324 62 Y C 1.517 177.441 175.900 0.039 0.000 1.220 62 Y CA -1.093 57.036 58.100 0.049 0.000 1.290 62 Y CB 0.802 39.301 38.460 0.066 0.000 1.355 62 Y HN 0.717 nan 8.280 nan 0.000 0.516 63 A N -0.159 122.803 122.820 0.237 0.000 2.169 63 A HA 0.157 4.477 4.320 0.000 0.000 0.212 63 A C 0.492 178.141 177.584 0.108 0.000 1.153 63 A CA 1.240 53.356 52.037 0.131 0.000 0.756 63 A CB -0.719 18.344 19.000 0.105 0.000 0.813 63 A HN 0.674 nan 8.150 nan 0.000 0.471 64 T N -4.891 109.738 114.554 0.125 0.000 2.894 64 T HA 0.396 4.746 4.350 0.000 0.000 0.309 64 T C 0.675 175.417 174.700 0.069 0.000 1.208 64 T CA 0.024 62.169 62.100 0.075 0.000 1.016 64 T CB 1.270 70.164 68.868 0.043 0.000 1.192 64 T HN 0.662 nan 8.240 nan 0.000 0.491 65 V N -0.427 119.517 119.914 0.050 0.000 2.667 65 V HA 0.026 4.146 4.120 0.000 0.000 0.252 65 V C 2.286 178.381 176.094 0.002 0.000 1.065 65 V CA 1.926 64.251 62.300 0.041 0.000 1.083 65 V CB -1.159 30.688 31.823 0.040 0.000 0.692 65 V HN 1.046 nan 8.190 nan 0.000 0.468 66 E N 1.342 121.538 120.200 -0.006 0.000 2.085 66 E HA -0.287 4.063 4.350 0.000 0.000 0.194 66 E C 2.115 178.676 176.600 -0.065 0.000 0.994 66 E CA 2.080 58.465 56.400 -0.025 0.000 0.801 66 E CB -0.359 29.334 29.700 -0.013 0.000 0.743 66 E HN 0.789 nan 8.360 nan 0.000 0.453 67 E N 0.130 120.268 120.200 -0.103 0.000 2.150 67 E HA -0.160 4.190 4.350 0.000 0.000 0.193 67 E C 2.291 178.617 176.600 -0.458 0.000 0.985 67 E CA 1.219 57.465 56.400 -0.257 0.000 0.814 67 E CB -0.059 29.467 29.700 -0.289 0.000 0.752 67 E HN 0.353 nan 8.360 nan 0.000 0.466 68 V N 0.778 120.513 119.914 -0.298 0.000 2.548 68 V HA -0.189 3.931 4.120 0.000 0.000 0.249 68 V C 1.296 177.330 176.094 -0.100 0.000 1.055 68 V CA 2.020 64.219 62.300 -0.168 0.000 1.065 68 V CB -0.145 31.734 31.823 0.094 0.000 0.681 68 V HN 0.020 nan 8.190 nan 0.000 0.462 69 D N 1.109 121.464 120.400 -0.076 0.000 2.117 69 D HA -0.033 4.607 4.640 0.000 0.000 0.198 69 D C 2.318 178.575 176.300 -0.071 0.000 0.982 69 D CA 1.812 55.781 54.000 -0.052 0.000 0.828 69 D CB -0.427 40.351 40.800 -0.037 0.000 0.967 69 D HN 0.597 nan 8.370 nan 0.000 0.464 70 A N 0.827 123.596 122.820 -0.086 0.000 1.902 70 A HA -0.079 4.241 4.320 0.000 0.000 0.217 70 A C 2.285 179.769 177.584 -0.167 0.000 1.181 70 A CA 2.284 54.288 52.037 -0.055 0.000 0.623 70 A CB -0.842 18.170 19.000 0.021 0.000 0.818 70 A HN 0.237 nan 8.150 nan 0.000 0.443 71 A N -1.068 121.605 122.820 -0.246 0.000 1.902 71 A HA -0.107 4.213 4.320 0.000 0.000 0.217 71 A C 2.161 179.635 177.584 -0.183 0.000 1.181 71 A CA 1.985 53.773 52.037 -0.416 0.000 0.623 71 A CB -0.472 18.451 19.000 -0.128 0.000 0.818 71 A HN 0.415 nan 8.150 nan 0.000 0.443 72 M N 0.625 120.178 119.600 -0.080 0.000 2.117 72 M HA -0.105 4.375 4.480 0.000 0.000 0.262 72 M C 1.310 177.587 176.300 -0.038 0.000 1.065 72 M CA 1.133 56.425 55.300 -0.013 0.000 1.114 72 M CB -1.619 30.973 32.600 -0.014 0.000 1.361 72 M HN 0.410 nan 8.290 nan 0.000 0.408 73 N N 0.594 119.250 118.700 -0.073 0.000 2.520 73 N HA -0.033 4.707 4.740 0.000 0.000 0.185 73 N C 1.275 176.727 175.510 -0.096 0.000 1.068 73 N CA 1.077 54.088 53.050 -0.065 0.000 0.911 73 N CB -0.197 38.264 38.487 -0.043 0.000 0.961 73 N HN 0.339 nan 8.380 nan 0.000 0.446 74 A N 0.579 123.286 122.820 -0.188 0.000 2.275 74 A HA 0.117 4.437 4.320 0.000 0.000 0.212 74 A C 0.895 178.196 177.584 -0.471 0.000 1.201 74 A CA -0.244 51.597 52.037 -0.327 0.000 0.843 74 A CB 0.010 18.579 19.000 -0.718 0.000 0.873 74 A HN 0.101 nan 8.150 nan 0.000 0.492 75 R N 0.843 121.203 120.500 -0.233 0.000 2.734 75 R HA 0.300 4.640 4.340 0.000 0.000 0.266 75 R C -2.281 173.930 176.300 -0.147 0.000 1.044 75 R CA -1.076 54.928 56.100 -0.160 0.000 1.128 75 R CB -0.215 30.110 30.300 0.042 0.000 1.010 75 R HN 0.183 nan 8.270 nan 0.000 0.461 76 P HA 0.106 nan 4.420 nan 0.000 0.274 76 P C -1.002 176.175 177.300 -0.204 0.000 1.246 76 P CA -0.057 63.005 63.100 -0.064 0.000 0.795 76 P CB 0.661 32.354 31.700 -0.011 0.000 1.006 77 H N 0.841 119.930 119.070 0.032 0.000 2.589 77 H HA 0.293 4.849 4.556 0.000 0.000 0.335 77 H C -0.356 174.946 175.328 -0.044 0.000 1.019 77 H CA -0.501 55.569 56.048 0.036 0.000 1.213 77 H CB 1.878 31.694 29.762 0.089 0.000 1.472 77 H HN 0.311 nan 8.280 nan 0.000 0.508 78 K N 3.613 124.005 120.400 -0.013 0.000 2.307 78 K HA 0.448 4.768 4.320 0.000 0.000 0.263 78 K C -1.383 175.044 176.600 -0.288 0.000 0.973 78 K CA -0.657 55.577 56.287 -0.089 0.000 0.846 78 K CB 1.073 33.552 32.500 -0.036 0.000 1.100 78 K HN 0.262 nan 8.250 nan 0.000 0.438 79 V N 4.300 124.052 119.914 -0.271 0.000 2.483 79 V HA 0.186 4.306 4.120 0.000 0.000 0.297 79 V C -0.631 175.356 176.094 -0.178 0.000 1.027 79 V CA -0.702 61.394 62.300 -0.340 0.000 0.855 79 V CB 1.587 33.210 31.823 -0.333 0.000 0.995 79 V HN 1.014 nan 8.190 nan 0.000 0.424 80 D N 3.646 123.959 120.400 -0.145 0.000 2.746 80 D HA -0.165 4.475 4.640 0.000 0.000 0.236 80 D C 1.102 177.338 176.300 -0.107 0.000 1.129 80 D CA 1.493 55.420 54.000 -0.121 0.000 0.691 80 D CB -1.004 39.703 40.800 -0.154 0.000 1.077 80 D HN 1.560 nan 8.370 nan 0.000 0.432 81 G N 0.406 109.157 108.800 -0.082 0.000 2.314 81 G HA2 -0.275 3.685 3.960 0.000 0.000 0.292 81 G HA3 -0.275 3.685 3.960 0.000 0.000 0.292 81 G C 0.074 174.945 174.900 -0.049 0.000 1.059 81 G CA 0.704 45.772 45.100 -0.054 0.000 0.982 81 G HN 0.628 nan 8.290 nan 0.000 0.505 82 R N -0.607 119.859 120.500 -0.057 0.000 2.658 82 R HA 0.438 4.778 4.340 0.000 0.000 0.287 82 R C -0.202 176.081 176.300 -0.029 0.000 1.209 82 R CA -0.562 55.516 56.100 -0.036 0.000 1.046 82 R CB 0.779 31.053 30.300 -0.044 0.000 1.247 82 R HN 0.460 nan 8.270 nan 0.000 0.405 83 V N 5.753 125.663 119.914 -0.006 0.000 2.539 83 V HA 0.085 4.205 4.120 0.000 0.000 0.300 83 V C 0.739 176.847 176.094 0.024 0.000 1.019 83 V CA 0.590 62.898 62.300 0.013 0.000 1.160 83 V CB 0.234 32.072 31.823 0.024 0.000 0.901 83 V HN 0.564 nan 8.190 nan 0.000 0.481 84 V N 2.586 122.527 119.914 0.044 0.000 3.193 84 V HA 0.697 4.817 4.120 0.000 0.000 0.320 84 V C -0.184 175.963 176.094 0.088 0.000 1.112 84 V CA -0.929 61.401 62.300 0.050 0.000 1.026 84 V CB 1.950 33.804 31.823 0.053 0.000 1.128 84 V HN 0.830 nan 8.190 nan 0.000 0.452 85 E N 1.696 121.933 120.200 0.061 0.000 2.267 85 E HA 0.524 4.874 4.350 0.000 0.000 0.248 85 E C -2.885 173.761 176.600 0.077 0.000 0.899 85 E CA -2.061 54.392 56.400 0.088 0.000 0.764 85 E CB 2.107 31.850 29.700 0.071 0.000 1.227 85 E HN 0.622 nan 8.360 nan 0.000 0.421 86 P HA 0.243 nan 4.420 nan 0.000 0.279 86 P C -1.269 176.121 177.300 0.150 0.000 1.239 86 P CA -0.341 62.796 63.100 0.062 0.000 0.789 86 P CB 0.983 32.702 31.700 0.032 0.000 0.933 87 K N 1.509 122.010 120.400 0.168 0.000 2.533 87 K HA 0.483 4.803 4.320 0.000 0.000 0.272 87 K C -0.598 176.106 176.600 0.173 0.000 0.985 87 K CA -1.074 55.334 56.287 0.201 0.000 0.876 87 K CB 1.620 34.232 32.500 0.186 0.000 1.452 87 K HN 0.182 nan 8.250 nan 0.000 0.439 88 R N 0.973 121.559 120.500 0.144 0.000 2.347 88 R HA 0.221 4.561 4.340 0.000 0.000 0.304 88 R C -0.231 176.148 176.300 0.131 0.000 1.072 88 R CA -0.300 55.876 56.100 0.126 0.000 0.980 88 R CB 0.538 30.899 30.300 0.102 0.000 0.986 88 R HN 0.748 nan 8.270 nan 0.000 0.448 89 A N 3.502 126.428 122.820 0.176 0.000 2.548 89 A HA 0.142 4.462 4.320 0.000 0.000 0.247 89 A C 0.237 177.880 177.584 0.099 0.000 1.067 89 A CA -0.203 51.960 52.037 0.209 0.000 0.757 89 A CB 0.290 19.431 19.000 0.234 0.000 0.996 89 A HN 0.458 nan 8.150 nan 0.000 0.504 90 V N 4.359 124.309 119.914 0.060 0.000 2.350 90 V HA 0.273 4.393 4.120 0.000 0.000 0.276 90 V C 0.949 177.076 176.094 0.055 0.000 1.028 90 V CA 0.065 62.402 62.300 0.061 0.000 0.860 90 V CB 1.004 32.892 31.823 0.108 0.000 0.990 90 V HN 1.181 nan 8.190 nan 0.000 0.453 91 S N 5.937 121.655 115.700 0.030 0.000 2.643 91 S HA -0.043 4.427 4.470 0.000 0.000 0.310 91 S C 1.334 175.945 174.600 0.020 0.000 1.253 91 S CA 0.206 58.410 58.200 0.007 0.000 1.047 91 S CB 0.238 63.437 63.200 -0.002 0.000 0.767 91 S HN 0.715 nan 8.310 nan 0.000 0.498 92 R N 2.070 122.573 120.500 0.005 0.000 2.133 92 R HA -0.240 4.100 4.340 0.000 0.000 0.245 92 R C 2.407 178.713 176.300 0.010 0.000 1.137 92 R CA 2.181 58.291 56.100 0.018 0.000 0.947 92 R CB -0.700 29.602 30.300 0.003 0.000 0.865 92 R HN 0.969 nan 8.270 nan 0.000 0.437 93 E N 0.737 120.935 120.200 -0.004 0.000 2.065 93 E HA -0.250 4.100 4.350 0.000 0.000 0.201 93 E C 1.275 177.861 176.600 -0.022 0.000 1.016 93 E CA 1.955 58.347 56.400 -0.014 0.000 0.818 93 E CB -0.032 29.658 29.700 -0.017 0.000 0.749 93 E HN 0.265 nan 8.360 nan 0.000 0.453 94 D N -0.158 120.232 120.400 -0.016 0.000 2.219 94 D HA -0.052 4.588 4.640 0.000 0.000 0.205 94 D C 1.969 178.235 176.300 -0.057 0.000 0.970 94 D CA 0.696 54.678 54.000 -0.029 0.000 0.851 94 D CB -0.181 40.612 40.800 -0.012 0.000 0.943 94 D HN 0.072 nan 8.370 nan 0.000 0.488 95 S N 0.584 116.272 115.700 -0.019 0.000 2.465 95 S HA -0.177 4.293 4.470 0.000 0.000 0.241 95 S C 1.789 176.275 174.600 -0.191 0.000 1.000 95 S CA 0.688 58.837 58.200 -0.085 0.000 0.964 95 S CB -0.012 63.280 63.200 0.153 0.000 0.763 95 S HN 0.189 nan 8.310 nan 0.000 0.512 96 Q N 1.223 120.961 119.800 -0.104 0.000 2.123 96 Q HA 0.084 4.424 4.340 0.000 0.000 0.199 96 Q C 0.568 176.496 176.000 -0.121 0.000 0.966 96 Q CA 0.856 56.602 55.803 -0.095 0.000 0.845 96 Q CB 0.070 28.774 28.738 -0.058 0.000 0.907 96 Q HN 0.238 nan 8.270 nan 0.000 0.439 97 R N 1.399 121.825 120.500 -0.123 0.000 2.640 97 R HA 0.048 4.388 4.340 0.000 0.000 0.270 97 R C -2.219 173.992 176.300 -0.148 0.000 1.024 97 R CA -1.288 54.741 56.100 -0.119 0.000 1.085 97 R CB -0.985 29.255 30.300 -0.100 0.000 0.963 97 R HN 0.090 nan 8.270 nan 0.000 0.426 98 P HA -0.041 nan 4.420 nan 0.000 0.260 98 P C 0.017 177.243 177.300 -0.123 0.000 1.185 98 P CA 0.782 63.813 63.100 -0.115 0.000 0.763 98 P CB 0.326 31.969 31.700 -0.095 0.000 0.776 99 G N 3.768 112.487 108.800 -0.135 0.000 2.290 99 G HA2 -0.099 3.861 3.960 0.000 0.000 0.270 99 G HA3 -0.099 3.861 3.960 0.000 0.000 0.270 99 G C 0.832 175.656 174.900 -0.126 0.000 0.891 99 G CA 0.167 45.194 45.100 -0.122 0.000 1.321 99 G HN 0.672 nan 8.290 nan 0.000 0.425 100 A N 0.212 122.907 122.820 -0.209 0.000 2.288 100 A HA 0.416 4.736 4.320 0.000 0.000 0.216 100 A C 1.349 178.905 177.584 -0.046 0.000 1.199 100 A CA 1.069 53.015 52.037 -0.152 0.000 0.891 100 A CB 0.293 19.172 19.000 -0.203 0.000 0.923 100 A HN 0.755 nan 8.150 nan 0.000 0.500 101 H N -0.133 118.866 119.070 -0.119 0.000 2.622 101 H HA 0.267 4.823 4.556 0.000 0.000 0.269 101 H C 0.731 175.975 175.328 -0.141 0.000 0.977 101 H CA -0.389 55.558 56.048 -0.168 0.000 1.179 101 H CB 0.215 29.837 29.762 -0.234 0.000 1.458 101 H HN 0.495 nan 8.280 nan 0.000 0.531 102 L N 0.622 121.845 121.223 0.001 0.000 2.467 102 L HA 0.235 4.575 4.340 0.000 0.000 0.270 102 L C -0.309 176.536 176.870 -0.042 0.000 1.205 102 L CA -0.056 54.768 54.840 -0.027 0.000 0.828 102 L CB 0.607 42.649 42.059 -0.029 0.000 1.101 102 L HN -0.163 nan 8.230 nan 0.000 0.479 103 T N 3.614 118.126 114.554 -0.071 0.000 2.727 103 T HA 0.505 4.855 4.350 0.000 0.000 0.298 103 T C 0.104 174.788 174.700 -0.027 0.000 0.942 103 T CA -0.365 61.668 62.100 -0.113 0.000 0.997 103 T CB 0.762 69.502 68.868 -0.212 0.000 0.917 103 T HN 0.639 nan 8.240 nan 0.000 0.487 104 V N 1.676 121.606 119.914 0.026 0.000 3.130 104 V HA 0.670 4.790 4.120 0.000 0.000 0.310 104 V C -0.041 176.118 176.094 0.108 0.000 1.158 104 V CA -1.064 61.271 62.300 0.058 0.000 1.029 104 V CB 2.442 34.292 31.823 0.045 0.000 1.057 104 V HN 0.637 nan 8.190 nan 0.000 0.436 105 K N 0.185 120.653 120.400 0.112 0.000 2.402 105 K HA 0.373 4.693 4.320 0.000 0.000 0.204 105 K C 0.247 176.967 176.600 0.201 0.000 1.056 105 K CA -0.161 56.222 56.287 0.159 0.000 1.069 105 K CB 0.700 33.290 32.500 0.150 0.000 0.888 105 K HN 0.618 nan 8.250 nan 0.000 0.546 106 K N 2.218 122.702 120.400 0.140 0.000 2.221 106 K HA 0.386 4.706 4.320 0.000 0.000 0.258 106 K C -0.980 175.726 176.600 0.177 0.000 0.944 106 K CA -0.629 55.745 56.287 0.145 0.000 0.823 106 K CB 1.188 33.726 32.500 0.063 0.000 1.113 106 K HN 0.047 nan 8.250 nan 0.000 0.431 107 I N 0.722 121.410 120.570 0.196 0.000 2.569 107 I HA 0.467 4.637 4.170 0.000 0.000 0.296 107 I C -0.834 175.435 176.117 0.254 0.000 1.028 107 I CA -1.124 60.285 61.300 0.181 0.000 1.082 107 I CB 1.487 39.509 38.000 0.038 0.000 1.264 107 I HN 0.489 nan 8.210 nan 0.000 0.429 108 F N 6.297 126.323 119.950 0.127 0.000 2.410 108 F HA 0.661 5.188 4.527 0.000 0.000 0.348 108 F C -0.826 174.947 175.800 -0.045 0.000 1.106 108 F CA -0.370 57.635 58.000 0.009 0.000 1.163 108 F CB 1.300 40.314 39.000 0.023 0.000 1.129 108 F HN 0.276 nan 8.300 nan 0.000 0.516 109 V N 6.080 125.646 119.914 -0.580 0.000 2.376 109 V HA 0.598 4.718 4.120 0.000 0.000 0.287 109 V C 0.200 176.007 176.094 -0.478 0.000 1.015 109 V CA -0.567 61.573 62.300 -0.267 0.000 0.834 109 V CB 1.027 32.766 31.823 -0.140 0.000 1.001 109 V HN 0.999 nan 8.190 nan 0.000 0.428 110 G N 1.989 110.748 108.800 -0.069 0.000 2.452 110 G HA2 0.605 4.565 3.960 0.000 0.000 0.324 110 G HA3 0.605 4.565 3.960 0.000 0.000 0.324 110 G C 0.541 175.505 174.900 0.107 0.000 1.214 110 G CA -0.199 44.947 45.100 0.076 0.000 0.947 110 G HN 1.596 nan 8.290 nan 0.000 0.478 111 G N 0.263 109.114 108.800 0.086 0.000 2.164 111 G HA2 -0.133 3.827 3.960 0.000 0.000 0.212 111 G HA3 -0.133 3.827 3.960 0.000 0.000 0.212 111 G C 0.238 175.156 174.900 0.030 0.000 1.031 111 G CA 0.103 45.239 45.100 0.061 0.000 0.730 111 G HN 1.550 nan 8.290 nan 0.000 0.501 112 I N -2.163 118.414 120.570 0.012 0.000 2.440 112 I HA 0.641 4.811 4.170 0.000 0.000 0.294 112 I C 0.728 176.835 176.117 -0.017 0.000 0.995 112 I CA -1.226 60.068 61.300 -0.010 0.000 1.306 112 I CB 0.885 38.866 38.000 -0.032 0.000 1.407 112 I HN -0.112 nan 8.210 nan 0.000 0.501 113 K N 3.766 124.155 120.400 -0.018 0.000 2.397 113 K HA 0.016 4.336 4.320 0.000 0.000 0.265 113 K C 0.921 177.507 176.600 -0.023 0.000 0.982 113 K CA -0.201 56.076 56.287 -0.017 0.000 0.931 113 K CB 0.610 33.106 32.500 -0.005 0.000 0.943 113 K HN 0.659 nan 8.250 nan 0.000 0.501 114 E N 1.572 121.764 120.200 -0.014 0.000 2.110 114 E HA -0.196 4.154 4.350 0.000 0.000 0.193 114 E C 1.141 177.739 176.600 -0.003 0.000 0.988 114 E CA 1.523 57.916 56.400 -0.012 0.000 0.804 114 E CB -0.052 29.645 29.700 -0.005 0.000 0.745 114 E HN 0.621 nan 8.360 nan 0.000 0.458 115 D N 0.337 120.743 120.400 0.010 0.000 2.349 115 D HA -0.050 4.590 4.640 0.000 0.000 0.224 115 D C 0.162 176.505 176.300 0.073 0.000 1.029 115 D CA 0.099 54.124 54.000 0.041 0.000 0.879 115 D CB -0.591 40.242 40.800 0.055 0.000 0.906 115 D HN -0.227 nan 8.370 nan 0.000 0.528 116 T N 0.978 115.545 114.554 0.022 0.000 2.908 116 T HA 0.147 4.497 4.350 0.000 0.000 0.301 116 T C 0.089 174.857 174.700 0.113 0.000 1.019 116 T CA 0.344 62.477 62.100 0.054 0.000 1.152 116 T CB 0.921 69.770 68.868 -0.032 0.000 0.966 116 T HN 0.125 nan 8.240 nan 0.000 0.540 117 E N 0.756 121.079 120.200 0.206 0.000 2.339 117 E HA 0.303 4.653 4.350 0.000 0.000 0.262 117 E C 0.989 177.490 176.600 -0.165 0.000 0.934 117 E CA -0.712 55.659 56.400 -0.048 0.000 0.802 117 E CB 1.098 30.740 29.700 -0.097 0.000 1.275 117 E HN 0.589 nan 8.360 nan 0.000 0.427 118 E N -0.147 119.996 120.200 -0.095 0.000 2.085 118 E HA -0.289 4.061 4.350 0.000 0.000 0.194 118 E C 1.649 178.210 176.600 -0.066 0.000 0.994 118 E CA 1.675 58.044 56.400 -0.051 0.000 0.801 118 E CB -0.291 29.406 29.700 -0.006 0.000 0.743 118 E HN 0.578 nan 8.360 nan 0.000 0.453 119 H N -0.263 118.771 119.070 -0.061 0.000 2.422 119 H HA -0.098 4.458 4.556 0.000 0.000 0.298 119 H C 1.852 177.167 175.328 -0.022 0.000 1.098 119 H CA 1.656 57.660 56.048 -0.073 0.000 1.315 119 H CB -0.466 29.205 29.762 -0.152 0.000 1.382 119 H HN 0.196 nan 8.280 nan 0.000 0.523 120 H N 0.550 119.274 119.070 -0.576 0.000 2.352 120 H HA -0.072 4.484 4.556 0.000 0.000 0.299 120 H C 2.359 177.680 175.328 -0.011 0.000 1.097 120 H CA 1.647 57.543 56.048 -0.252 0.000 1.311 120 H CB -0.118 29.464 29.762 -0.299 0.000 1.377 120 H HN 0.402 nan 8.280 nan 0.000 0.504 121 L N 0.068 121.389 121.223 0.162 0.000 2.072 121 L HA -0.113 4.227 4.340 0.000 0.000 0.205 121 L C 2.861 179.944 176.870 0.355 0.000 1.079 121 L CA 0.887 55.921 54.840 0.324 0.000 0.752 121 L CB -0.281 41.946 42.059 0.279 0.000 0.906 121 L HN 0.102 nan 8.230 nan 0.000 0.436 122 R N -0.081 120.544 120.500 0.209 0.000 2.083 122 R HA -0.196 4.144 4.340 0.000 0.000 0.237 122 R C 1.998 178.407 176.300 0.183 0.000 1.137 122 R CA 1.621 57.829 56.100 0.181 0.000 0.951 122 R CB -0.584 29.785 30.300 0.115 0.000 0.851 122 R HN 0.370 nan 8.270 nan 0.000 0.434 123 D N -0.140 120.363 120.400 0.171 0.000 2.204 123 D HA -0.249 4.391 4.640 0.000 0.000 0.189 123 D C 1.668 178.057 176.300 0.149 0.000 1.006 123 D CA 1.734 55.829 54.000 0.159 0.000 0.855 123 D CB -0.137 40.777 40.800 0.189 0.000 0.946 123 D HN 0.211 nan 8.370 nan 0.000 0.448 124 Y N -0.476 119.825 120.300 0.002 0.000 2.269 124 Y HA -0.066 4.484 4.550 0.000 0.000 0.294 124 Y C 2.113 177.980 175.900 -0.055 0.000 1.120 124 Y CA 1.062 59.098 58.100 -0.108 0.000 1.159 124 Y CB -0.470 37.787 38.460 -0.338 0.000 1.024 124 Y HN -0.140 nan 8.280 nan 0.000 0.532 125 F N 0.847 120.930 119.950 0.221 0.000 2.325 125 F HA -0.032 4.495 4.527 0.000 0.000 0.299 125 F C 2.247 178.242 175.800 0.325 0.000 1.090 125 F CA 1.256 59.404 58.000 0.246 0.000 1.392 125 F CB -0.609 38.557 39.000 0.276 0.000 1.053 125 F HN 0.086 nan 8.300 nan 0.000 0.521 126 E N 0.390 120.786 120.200 0.327 0.000 2.171 126 E HA -0.305 4.045 4.350 0.000 0.000 0.197 126 E C 2.116 178.831 176.600 0.192 0.000 0.997 126 E CA 1.426 57.973 56.400 0.245 0.000 0.810 126 E CB -0.274 29.507 29.700 0.135 0.000 0.738 126 E HN 0.614 nan 8.360 nan 0.000 0.467 127 Q N -0.624 119.216 119.800 0.067 0.000 2.443 127 Q HA -0.196 4.144 4.340 0.000 0.000 0.213 127 Q C 0.867 176.740 176.000 -0.212 0.000 0.982 127 Q CA 1.426 57.149 55.803 -0.134 0.000 0.894 127 Q CB -0.268 28.270 28.738 -0.333 0.000 0.947 127 Q HN 0.420 nan 8.270 nan 0.000 0.480 128 Y N 0.163 120.496 120.300 0.055 0.000 2.458 128 Y HA 0.452 5.002 4.550 0.000 0.000 0.254 128 Y C 1.073 176.991 175.900 0.029 0.000 1.120 128 Y CA 0.238 58.343 58.100 0.008 0.000 1.282 128 Y CB 1.285 39.709 38.460 -0.059 0.000 1.109 128 Y HN 0.262 nan 8.280 nan 0.000 0.526 129 G N -0.102 108.899 108.800 0.335 0.000 2.350 129 G HA2 0.160 4.120 3.960 0.000 0.000 0.304 129 G HA3 0.160 4.120 3.960 0.000 0.000 0.304 129 G C -1.764 173.379 174.900 0.405 0.000 1.421 129 G CA -1.489 43.796 45.100 0.308 0.000 0.934 129 G HN -0.098 nan 8.290 nan 0.000 0.632 130 K N 0.576 121.130 120.400 0.257 0.000 2.437 130 K HA 0.249 4.569 4.320 0.000 0.000 0.277 130 K C 0.355 177.024 176.600 0.114 0.000 1.073 130 K CA 0.150 56.533 56.287 0.160 0.000 1.105 130 K CB -0.353 32.208 32.500 0.103 0.000 0.881 130 K HN 0.379 nan 8.250 nan 0.000 0.475 131 I N 4.999 125.543 120.570 -0.043 0.000 2.395 131 I HA 0.076 4.246 4.170 0.000 0.000 0.289 131 I C 1.169 177.187 176.117 -0.165 0.000 1.023 131 I CA -0.201 60.924 61.300 -0.291 0.000 1.350 131 I CB 1.358 39.197 38.000 -0.268 0.000 1.409 131 I HN 0.689 nan 8.210 nan 0.000 0.507 132 E N 4.501 124.588 120.200 -0.189 0.000 2.330 132 E HA 0.232 4.582 4.350 0.000 0.000 0.200 132 E C -0.362 176.181 176.600 -0.094 0.000 0.922 132 E CA 0.610 56.954 56.400 -0.094 0.000 0.935 132 E CB 1.037 30.708 29.700 -0.049 0.000 0.917 132 E HN 0.362 nan 8.360 nan 0.000 0.491 133 V N 1.347 121.179 119.914 -0.136 0.000 2.969 133 V HA 0.426 4.546 4.120 0.000 0.000 0.304 133 V C -0.786 175.239 176.094 -0.116 0.000 1.192 133 V CA -0.661 61.581 62.300 -0.097 0.000 0.962 133 V CB 2.661 34.446 31.823 -0.063 0.000 1.045 133 V HN -0.036 nan 8.190 nan 0.000 0.428 134 I N 2.843 123.369 120.570 -0.074 0.000 2.533 134 I HA 0.577 4.747 4.170 0.000 0.000 0.290 134 I C -0.720 175.379 176.117 -0.030 0.000 1.056 134 I CA -0.350 60.912 61.300 -0.064 0.000 1.057 134 I CB 2.401 40.368 38.000 -0.054 0.000 1.240 134 I HN 0.642 nan 8.210 nan 0.000 0.423 135 E N 6.737 126.929 120.200 -0.013 0.000 2.283 135 E HA 0.436 4.786 4.350 0.000 0.000 0.258 135 E C -1.110 175.443 176.600 -0.078 0.000 0.893 135 E CA -0.394 56.004 56.400 -0.004 0.000 0.798 135 E CB 2.330 32.082 29.700 0.087 0.000 1.242 135 E HN 0.446 nan 8.360 nan 0.000 0.414 136 I N 4.269 124.772 120.570 -0.113 0.000 2.269 136 I HA 0.148 4.318 4.170 0.000 0.000 0.293 136 I C 0.015 175.985 176.117 -0.245 0.000 1.106 136 I CA -0.548 60.635 61.300 -0.194 0.000 1.248 136 I CB 0.176 38.098 38.000 -0.131 0.000 1.444 136 I HN 0.367 nan 8.210 nan 0.000 0.497 137 M N 5.469 124.812 119.600 -0.429 0.000 2.252 137 M HA 0.125 4.605 4.480 0.000 0.000 0.348 137 M C 0.522 176.601 176.300 -0.368 0.000 1.334 137 M CA 0.442 55.475 55.300 -0.446 0.000 1.071 137 M CB -0.335 31.759 32.600 -0.843 0.000 1.763 137 M HN 0.562 nan 8.290 nan 0.000 0.452 138 T N -1.319 113.121 114.554 -0.189 0.000 2.930 138 T HA 0.447 4.797 4.350 0.000 0.000 0.290 138 T C -0.373 174.292 174.700 -0.060 0.000 1.052 138 T CA -1.098 60.932 62.100 -0.117 0.000 1.017 138 T CB 2.290 71.114 68.868 -0.074 0.000 1.137 138 T HN 0.591 nan 8.240 nan 0.000 0.511 139 D N 0.393 120.777 120.400 -0.027 0.000 2.382 139 D HA 0.084 4.724 4.640 0.000 0.000 0.245 139 D C -0.083 176.222 176.300 0.008 0.000 1.120 139 D CA -0.294 53.711 54.000 0.007 0.000 0.890 139 D CB 0.767 41.576 40.800 0.015 0.000 1.201 139 D HN 0.402 nan 8.370 nan 0.000 0.433 140 R N 1.603 122.116 120.500 0.021 0.000 2.401 140 R HA 0.300 4.640 4.340 0.000 0.000 0.299 140 R C 1.338 177.647 176.300 0.014 0.000 1.064 140 R CA 0.398 56.509 56.100 0.018 0.000 1.000 140 R CB 0.524 30.840 30.300 0.026 0.000 0.973 140 R HN 0.746 nan 8.270 nan 0.000 0.438 141 G N 1.302 110.107 108.800 0.009 0.000 2.480 141 G HA2 -0.432 3.528 3.960 0.000 0.000 0.246 141 G HA3 -0.432 3.528 3.960 0.000 0.000 0.246 141 G C 1.047 175.951 174.900 0.006 0.000 1.073 141 G CA 1.093 46.198 45.100 0.008 0.000 0.643 141 G HN 0.594 nan 8.290 nan 0.000 0.525 142 S N 0.199 115.904 115.700 0.007 0.000 2.377 142 S HA 0.321 4.791 4.470 0.000 0.000 0.223 142 S C 2.400 177.001 174.600 0.001 0.000 1.030 142 S CA 2.126 60.330 58.200 0.006 0.000 0.970 142 S CB -0.554 62.652 63.200 0.010 0.000 0.830 142 S HN 2.463 nan 8.310 nan 0.000 0.473 143 G N 0.915 109.713 108.800 -0.003 0.000 2.179 143 G HA2 -0.198 3.762 3.960 0.000 0.000 0.260 143 G HA3 -0.198 3.762 3.960 0.000 0.000 0.260 143 G C 0.031 174.922 174.900 -0.014 0.000 0.977 143 G CA 0.359 45.453 45.100 -0.009 0.000 0.641 143 G HN 0.505 nan 8.290 nan 0.000 0.533 144 K N 0.534 120.928 120.400 -0.011 0.000 2.326 144 K HA 0.342 4.662 4.320 0.000 0.000 0.275 144 K C 0.663 177.246 176.600 -0.029 0.000 1.018 144 K CA -0.375 55.905 56.287 -0.012 0.000 0.962 144 K CB 0.894 33.394 32.500 -0.001 0.000 0.953 144 K HN 0.132 nan 8.250 nan 0.000 0.475 145 K N 1.779 122.157 120.400 -0.036 0.000 2.382 145 K HA 0.017 4.337 4.320 0.000 0.000 0.275 145 K C 1.042 177.606 176.600 -0.061 0.000 1.009 145 K CA 0.495 56.742 56.287 -0.067 0.000 0.970 145 K CB 0.424 32.891 32.500 -0.056 0.000 0.934 145 K HN 0.369 nan 8.250 nan 0.000 0.479 146 R N 1.491 121.916 120.500 -0.125 0.000 2.362 146 R HA 0.133 4.473 4.340 0.000 0.000 0.227 146 R C 0.477 176.813 176.300 0.060 0.000 0.905 146 R CA 0.487 56.563 56.100 -0.040 0.000 1.067 146 R CB 0.427 30.672 30.300 -0.092 0.000 1.078 146 R HN 0.962 nan 8.270 nan 0.000 0.516 147 G N 1.921 110.699 108.800 -0.038 0.000 2.160 147 G HA2 -0.302 3.658 3.960 0.000 0.000 0.251 147 G HA3 -0.302 3.658 3.960 0.000 0.000 0.251 147 G C -0.106 174.846 174.900 0.085 0.000 1.008 147 G CA 0.791 45.908 45.100 0.028 0.000 0.724 147 G HN 0.442 nan 8.290 nan 0.000 0.514 148 F N -2.767 117.060 119.950 -0.204 0.000 2.741 148 F HA 0.891 5.418 4.527 0.000 0.000 0.313 148 F C -0.386 175.120 175.800 -0.490 0.000 1.153 148 F CA -0.965 56.783 58.000 -0.419 0.000 0.931 148 F CB 0.749 39.406 39.000 -0.571 0.000 1.335 148 F HN 1.003 nan 8.300 nan 0.000 0.460 149 A N 0.734 123.236 122.820 -0.530 0.000 2.581 149 A HA 0.852 5.172 4.320 0.000 0.000 0.290 149 A C -2.432 174.769 177.584 -0.639 0.000 1.119 149 A CA -0.774 50.939 52.037 -0.540 0.000 0.670 149 A CB 1.257 20.080 19.000 -0.295 0.000 1.280 149 A HN 0.737 nan 8.150 nan 0.000 0.425 150 F N -0.261 119.612 119.950 -0.128 0.000 2.540 150 F HA 0.652 5.179 4.527 0.000 0.000 0.317 150 F C -0.166 175.547 175.800 -0.144 0.000 1.104 150 F CA -0.673 57.274 58.000 -0.089 0.000 0.913 150 F CB 2.521 41.514 39.000 -0.011 0.000 1.170 150 F HN 0.310 nan 8.300 nan 0.000 0.450 151 V N 2.097 122.018 119.914 0.011 0.000 2.577 151 V HA 0.562 4.682 4.120 0.000 0.000 0.303 151 V C -0.487 175.524 176.094 -0.137 0.000 1.042 151 V CA -0.622 61.568 62.300 -0.183 0.000 0.872 151 V CB 2.196 33.755 31.823 -0.439 0.000 0.998 151 V HN 0.817 nan 8.190 nan 0.000 0.423 152 T N 4.994 119.422 114.554 -0.209 0.000 2.888 152 T HA 0.785 5.135 4.350 0.000 0.000 0.284 152 T C -0.820 173.725 174.700 -0.259 0.000 1.017 152 T CA -0.122 61.923 62.100 -0.091 0.000 1.022 152 T CB 1.224 70.067 68.868 -0.041 0.000 1.013 152 T HN 0.302 nan 8.240 nan 0.000 0.465 153 F N 0.145 120.091 119.950 -0.006 0.000 2.661 153 F HA 0.444 4.971 4.527 0.000 0.000 0.347 153 F C 1.184 176.991 175.800 0.013 0.000 1.086 153 F CA -1.085 56.919 58.000 0.007 0.000 1.016 153 F CB 1.043 40.050 39.000 0.012 0.000 1.368 153 F HN 0.415 nan 8.300 nan 0.000 0.505 154 D N -0.896 119.648 120.400 0.241 0.000 2.240 154 D HA -0.010 4.630 4.640 0.000 0.000 0.206 154 D C -0.279 176.083 176.300 0.104 0.000 0.963 154 D CA 1.140 55.218 54.000 0.130 0.000 0.863 154 D CB 0.171 41.027 40.800 0.094 0.000 0.973 154 D HN 0.252 nan 8.370 nan 0.000 0.501 155 D N -1.232 119.224 120.400 0.094 0.000 2.192 155 D HA 0.048 4.688 4.640 0.000 0.000 0.246 155 D C 0.920 177.187 176.300 -0.055 0.000 1.042 155 D CA -0.417 53.566 54.000 -0.028 0.000 0.847 155 D CB 1.077 41.821 40.800 -0.093 0.000 1.186 155 D HN 0.129 nan 8.370 nan 0.000 0.461 156 H N 1.435 120.517 119.070 0.021 0.000 2.495 156 H HA 0.010 4.566 4.556 0.000 0.000 0.287 156 H C 1.044 176.352 175.328 -0.033 0.000 1.033 156 H CA 1.273 57.322 56.048 0.002 0.000 1.307 156 H CB 0.117 29.890 29.762 0.018 0.000 1.401 156 H HN 0.320 nan 8.280 nan 0.000 0.555 157 D N 0.256 120.346 120.400 -0.516 0.000 2.219 157 D HA -0.108 4.532 4.640 0.000 0.000 0.205 157 D C 1.877 178.086 176.300 -0.152 0.000 0.970 157 D CA 1.200 55.047 54.000 -0.254 0.000 0.851 157 D CB -0.074 40.547 40.800 -0.299 0.000 0.943 157 D HN 0.368 nan 8.370 nan 0.000 0.488 158 S N -1.024 114.531 115.700 -0.241 0.000 2.382 158 S HA -0.109 4.361 4.470 0.000 0.000 0.228 158 S C 2.077 176.376 174.600 -0.503 0.000 1.027 158 S CA 0.729 58.694 58.200 -0.391 0.000 0.991 158 S CB -0.124 62.650 63.200 -0.710 0.000 0.823 158 S HN 0.166 nan 8.310 nan 0.000 0.469 159 V N 2.319 121.993 119.914 -0.400 0.000 2.307 159 V HA -0.144 3.976 4.120 0.000 0.000 0.245 159 V C 1.991 178.017 176.094 -0.114 0.000 1.045 159 V CA 1.683 63.826 62.300 -0.263 0.000 1.024 159 V CB -0.615 31.160 31.823 -0.081 0.000 0.651 159 V HN 0.399 nan 8.190 nan 0.000 0.449 160 D N 0.087 120.473 120.400 -0.023 0.000 2.144 160 D HA -0.151 4.489 4.640 0.000 0.000 0.199 160 D C 2.154 178.478 176.300 0.040 0.000 0.984 160 D CA 1.036 55.059 54.000 0.038 0.000 0.834 160 D CB -0.256 40.605 40.800 0.101 0.000 0.955 160 D HN 0.402 nan 8.370 nan 0.000 0.465 161 K N 0.098 120.516 120.400 0.030 0.000 2.280 161 K HA -0.056 4.264 4.320 0.000 0.000 0.202 161 K C 2.072 178.763 176.600 0.152 0.000 1.047 161 K CA 0.515 56.872 56.287 0.117 0.000 0.942 161 K CB 0.190 32.798 32.500 0.179 0.000 0.739 161 K HN 0.237 nan 8.250 nan 0.000 0.457 162 I N 0.004 120.561 120.570 -0.022 0.000 2.499 162 I HA -0.181 3.989 4.170 0.000 0.000 0.243 162 I C 2.177 178.354 176.117 0.100 0.000 1.085 162 I CA 0.385 61.622 61.300 -0.105 0.000 1.422 162 I CB -0.210 37.541 38.000 -0.414 0.000 1.165 162 I HN -0.101 nan 8.210 nan 0.000 0.440 163 V N 0.726 120.669 119.914 0.049 0.000 2.660 163 V HA -0.210 3.910 4.120 0.000 0.000 0.257 163 V C 2.253 178.418 176.094 0.118 0.000 1.088 163 V CA 1.804 64.166 62.300 0.105 0.000 1.106 163 V CB -1.255 30.602 31.823 0.057 0.000 0.686 163 V HN 0.545 nan 8.190 nan 0.000 0.481 164 I N -1.844 118.792 120.570 0.109 0.000 2.876 164 I HA 0.130 4.300 4.170 0.000 0.000 0.264 164 I C 1.277 177.440 176.117 0.076 0.000 1.204 164 I CA 0.378 61.728 61.300 0.083 0.000 1.485 164 I CB -0.858 37.191 38.000 0.080 0.000 1.103 164 I HN 0.232 nan 8.210 nan 0.000 0.446 165 Q N 1.982 121.863 119.800 0.135 0.000 2.368 165 Q HA 0.123 4.463 4.340 0.000 0.000 0.237 165 Q C 0.823 176.760 176.000 -0.104 0.000 0.987 165 Q CA 0.081 55.921 55.803 0.061 0.000 0.896 165 Q CB 1.573 30.421 28.738 0.185 0.000 1.241 165 Q HN 0.410 nan 8.270 nan 0.000 0.485 166 K N 0.588 120.819 120.400 -0.280 0.000 2.242 166 K HA 0.032 4.352 4.320 0.000 0.000 0.200 166 K C -0.356 175.790 176.600 -0.757 0.000 1.050 166 K CA 0.692 56.661 56.287 -0.531 0.000 0.981 166 K CB 0.519 32.582 32.500 -0.729 0.000 0.795 166 K HN 0.378 nan 8.250 nan 0.000 0.477 167 Y N 0.024 120.118 120.300 -0.343 0.000 2.468 167 Y HA 0.393 4.943 4.550 0.000 0.000 0.342 167 Y C -0.498 175.035 175.900 -0.612 0.000 1.021 167 Y CA -1.083 56.803 58.100 -0.356 0.000 1.079 167 Y CB 1.657 40.030 38.460 -0.145 0.000 1.226 167 Y HN -0.011 nan 8.280 nan 0.000 0.460 168 H N 0.737 119.881 119.070 0.123 0.000 3.017 168 H HA 0.308 4.864 4.556 0.000 0.000 0.340 168 H C -1.216 173.811 175.328 -0.501 0.000 1.014 168 H CA -0.825 55.079 56.048 -0.240 0.000 1.341 168 H CB 1.796 31.483 29.762 -0.125 0.000 1.739 168 H HN 0.508 nan 8.280 nan 0.000 0.506 169 T N 3.414 117.562 114.554 -0.677 0.000 2.743 169 T HA 0.414 4.764 4.350 0.000 0.000 0.292 169 T C 0.334 174.704 174.700 -0.549 0.000 0.972 169 T CA -0.533 61.309 62.100 -0.430 0.000 0.967 169 T CB 0.966 69.712 68.868 -0.205 0.000 0.926 169 T HN 0.173 nan 8.240 nan 0.000 0.459 170 V N 4.003 123.720 119.914 -0.328 0.000 2.656 170 V HA 0.447 4.567 4.120 0.000 0.000 0.307 170 V C 0.548 176.536 176.094 -0.178 0.000 1.051 170 V CA -1.042 61.130 62.300 -0.215 0.000 0.893 170 V CB 1.642 33.390 31.823 -0.124 0.000 0.999 170 V HN 0.975 nan 8.190 nan 0.000 0.426 171 N N 3.376 121.946 118.700 -0.216 0.000 2.707 171 N HA -0.215 4.525 4.740 0.000 0.000 0.253 171 N C 1.022 176.328 175.510 -0.340 0.000 0.998 171 N CA 1.896 54.670 53.050 -0.460 0.000 0.751 171 N CB -0.994 37.094 38.487 -0.665 0.000 0.920 171 N HN 1.712 nan 8.380 nan 0.000 0.539 172 G N -1.612 107.007 108.800 -0.301 0.000 2.179 172 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 172 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 172 G C -0.107 174.352 174.900 -0.734 0.000 0.977 172 G CA 0.756 45.572 45.100 -0.473 0.000 0.641 172 G HN 0.803 nan 8.290 nan 0.000 0.533 173 H N -0.815 118.188 119.070 -0.113 0.000 2.985 173 H HA 0.456 5.012 4.556 0.000 0.000 0.360 173 H C -0.132 175.134 175.328 -0.104 0.000 1.221 173 H CA -0.644 55.346 56.048 -0.097 0.000 1.121 173 H CB 1.083 30.799 29.762 -0.078 0.000 1.854 173 H HN 0.177 nan 8.280 nan 0.000 0.551 174 N N 0.483 119.222 118.700 0.065 0.000 2.508 174 N HA 0.233 4.973 4.740 0.000 0.000 0.264 174 N C -0.617 174.928 175.510 0.058 0.000 1.216 174 N CA 0.018 53.084 53.050 0.026 0.000 0.943 174 N CB 0.492 38.997 38.487 0.030 0.000 1.113 174 N HN 0.664 nan 8.380 nan 0.000 0.447 175 C N 0.730 120.077 119.300 0.078 0.000 3.090 175 C HA 0.601 5.061 4.460 0.000 0.000 0.305 175 C C -0.247 174.855 174.990 0.186 0.000 1.292 175 C CA -1.168 57.916 59.018 0.109 0.000 1.482 175 C CB 0.769 28.559 27.740 0.084 0.000 1.897 175 C HN 0.795 nan 8.230 nan 0.000 0.469 176 E N 0.861 121.174 120.200 0.187 0.000 2.249 176 E HA 0.645 4.995 4.350 0.000 0.000 0.280 176 E C -1.175 175.587 176.600 0.270 0.000 1.016 176 E CA -0.374 56.159 56.400 0.222 0.000 0.830 176 E CB 1.436 31.245 29.700 0.181 0.000 1.081 176 E HN 0.652 nan 8.360 nan 0.000 0.395 177 V N 4.757 124.841 119.914 0.282 0.000 2.531 177 V HA 0.531 4.651 4.120 0.000 0.000 0.301 177 V C -0.409 175.796 176.094 0.185 0.000 1.034 177 V CA -0.707 61.731 62.300 0.231 0.000 0.865 177 V CB 1.785 33.679 31.823 0.119 0.000 0.995 177 V HN 0.709 nan 8.190 nan 0.000 0.424 178 R N 2.269 122.887 120.500 0.197 0.000 2.808 178 R HA 0.537 4.877 4.340 0.000 0.000 0.272 178 R C -0.789 175.587 176.300 0.126 0.000 0.995 178 R CA -0.991 55.176 56.100 0.111 0.000 0.917 178 R CB 2.269 32.582 30.300 0.022 0.000 1.217 178 R HN 0.597 nan 8.270 nan 0.000 0.471 179 K N 0.959 121.403 120.400 0.072 0.000 2.469 179 K HA 0.184 4.504 4.320 0.000 0.000 0.274 179 K C -0.251 176.419 176.600 0.117 0.000 0.983 179 K CA 0.121 56.455 56.287 0.079 0.000 0.974 179 K CB 0.580 33.102 32.500 0.037 0.000 0.913 179 K HN 0.589 nan 8.250 nan 0.000 0.493 180 A N 3.909 126.822 122.820 0.156 0.000 2.409 180 A HA 0.329 4.649 4.320 0.000 0.000 0.262 180 A C -0.314 177.321 177.584 0.084 0.000 1.113 180 A CA -0.379 51.778 52.037 0.200 0.000 0.790 180 A CB 0.059 19.175 19.000 0.193 0.000 1.046 180 A HN 0.594 nan 8.150 nan 0.000 0.496 181 L N 2.545 123.811 121.223 0.071 0.000 2.346 181 L HA 0.411 4.751 4.340 0.000 0.000 0.274 181 L C 0.857 177.729 176.870 0.004 0.000 1.007 181 L CA -0.703 54.144 54.840 0.012 0.000 0.818 181 L CB 2.159 44.208 42.059 -0.017 0.000 1.284 181 L HN 0.919 nan 8.230 nan 0.000 0.424 182 S N 1.360 117.049 115.700 -0.018 0.000 2.580 182 S HA 0.058 4.528 4.470 0.000 0.000 0.266 182 S C 0.992 175.585 174.600 -0.012 0.000 1.354 182 S CA -0.461 57.723 58.200 -0.026 0.000 1.008 182 S CB 1.023 64.206 63.200 -0.029 0.000 0.898 182 S HN 0.647 nan 8.310 nan 0.000 0.555 183 K N 0.733 121.128 120.400 -0.007 0.000 2.160 183 K HA -0.155 4.165 4.320 0.000 0.000 0.206 183 K C 2.025 178.621 176.600 -0.007 0.000 1.047 183 K CA 1.683 57.972 56.287 0.004 0.000 0.930 183 K CB -0.455 32.051 32.500 0.010 0.000 0.720 183 K HN 0.806 nan 8.250 nan 0.000 0.450 184 Q N -0.230 119.562 119.800 -0.012 0.000 2.096 184 Q HA -0.089 4.251 4.340 0.000 0.000 0.197 184 Q C 1.911 177.899 176.000 -0.021 0.000 0.964 184 Q CA 1.049 56.843 55.803 -0.015 0.000 0.838 184 Q CB 0.109 28.838 28.738 -0.015 0.000 0.906 184 Q HN 0.395 nan 8.270 nan 0.000 0.444 185 E N 0.036 120.222 120.200 -0.023 0.000 2.077 185 E HA -0.176 4.174 4.350 0.000 0.000 0.193 185 E C 2.039 178.617 176.600 -0.037 0.000 0.989 185 E CA 0.826 57.208 56.400 -0.030 0.000 0.800 185 E CB 0.059 29.740 29.700 -0.030 0.000 0.746 185 E HN 0.274 nan 8.360 nan 0.000 0.452 186 M N 0.486 120.064 119.600 -0.035 0.000 2.110 186 M HA -0.225 4.255 4.480 0.000 0.000 0.257 186 M C 2.537 178.810 176.300 -0.045 0.000 1.071 186 M CA 1.719 56.991 55.300 -0.047 0.000 1.096 186 M CB -1.242 31.334 32.600 -0.040 0.000 1.300 186 M HN 0.154 nan 8.290 nan 0.000 0.411 187 A N -0.502 122.298 122.820 -0.032 0.000 1.940 187 A HA -0.133 4.187 4.320 0.000 0.000 0.219 187 A C 2.451 180.016 177.584 -0.031 0.000 1.176 187 A CA 2.244 54.263 52.037 -0.029 0.000 0.631 187 A CB -0.810 18.178 19.000 -0.020 0.000 0.814 187 A HN 0.548 nan 8.150 nan 0.000 0.446 188 S N -0.323 115.358 115.700 -0.032 0.000 2.402 188 S HA 0.064 4.534 4.470 0.000 0.000 0.229 188 S C 2.248 176.824 174.600 -0.039 0.000 1.021 188 S CA 0.952 59.133 58.200 -0.032 0.000 0.974 188 S CB -0.361 62.820 63.200 -0.031 0.000 0.800 188 S HN 0.786 nan 8.310 nan 0.000 0.484 189 A N 1.375 124.167 122.820 -0.047 0.000 1.841 189 A HA 0.021 4.341 4.320 0.000 0.000 0.214 189 A C 1.642 179.194 177.584 -0.053 0.000 1.195 189 A CA 1.241 53.244 52.037 -0.056 0.000 0.611 189 A CB -0.989 17.969 19.000 -0.069 0.000 0.835 189 A HN 0.451 nan 8.150 nan 0.000 0.443 190 S N 0.000 115.669 115.700 -0.052 0.000 2.498 190 S HA 0.000 4.470 4.470 0.000 0.000 0.327 190 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 190 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517