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 1qe5_1_B DATA FIRST_RESID 9 DATA SEQUENCE PPLDDPATDP FLVARAAADH IAQATGVEGH DMALVLGSGW GGAAELLGEV DATA SEQUENCE VAEVPTHEIP GFSXXXXXXX XSVTRSIRVE RADGSVRHAL VLGSRTHLYE DATA SEQUENCE GKGVRAVVHG VRTAAATGAE TLILTNGCGG LNQEWGAGTP VLLSDHINLT DATA SEQUENCE ARSPLEGPTF VDLTDVYSPR LRELAHRVDP TLPEGVYAQF PGPHYETPAE DATA SEQUENCE VRMAGILGAD LVGMSTTLEA IAARHCGLEV LGVSLVTNLA AGISPTPLSH DATA SEQUENCE AEVIEAGQAA GPRISALLAD IAKR 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.269 177.300 -0.052 0.000 1.155 9 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 9 P CB 0.000 31.687 31.700 -0.022 0.000 0.726 10 P HA 0.017 nan 4.420 nan 0.000 0.266 10 P C 0.901 178.143 177.300 -0.096 0.000 1.215 10 P CA -0.431 62.624 63.100 -0.075 0.000 0.763 10 P CB 1.197 32.863 31.700 -0.057 0.000 0.806 11 L N 3.746 124.883 121.223 -0.145 0.000 2.129 11 L HA -0.220 4.102 4.340 -0.030 0.000 0.212 11 L C 1.675 178.463 176.870 -0.137 0.000 1.087 11 L CA 1.984 56.716 54.840 -0.180 0.000 0.757 11 L CB -1.127 40.753 42.059 -0.297 0.000 0.896 11 L HN 0.296 nan 8.230 nan 0.000 0.434 12 D N -0.374 119.957 120.400 -0.115 0.000 2.106 12 D HA -0.192 4.430 4.640 -0.030 0.000 0.191 12 D C 0.765 177.026 176.300 -0.065 0.000 0.997 12 D CA 1.278 55.227 54.000 -0.085 0.000 0.834 12 D CB -0.258 40.500 40.800 -0.069 0.000 0.956 12 D HN 0.383 nan 8.370 nan 0.000 0.448 13 D N -0.123 120.242 120.400 -0.057 0.000 2.472 13 D HA -0.053 4.569 4.640 -0.030 0.000 0.248 13 D C -1.450 174.825 176.300 -0.040 0.000 1.174 13 D CA -1.165 52.810 54.000 -0.042 0.000 0.883 13 D CB 1.274 42.053 40.800 -0.035 0.000 1.149 13 D HN 0.086 nan 8.370 nan 0.000 0.488 14 P HA -0.206 nan 4.420 nan 0.000 0.218 14 P C 0.972 178.259 177.300 -0.021 0.000 1.146 14 P CA 1.099 64.182 63.100 -0.029 0.000 0.813 14 P CB 0.185 31.872 31.700 -0.023 0.000 0.778 15 A N -0.334 122.475 122.820 -0.018 0.000 1.969 15 A HA -0.030 4.271 4.320 -0.030 0.000 0.218 15 A C 1.349 178.928 177.584 -0.009 0.000 1.169 15 A CA 1.064 53.094 52.037 -0.011 0.000 0.635 15 A CB -1.614 17.380 19.000 -0.011 0.000 0.810 15 A HN 0.206 nan 8.150 nan 0.000 0.445 16 T N 1.616 116.158 114.554 -0.019 0.000 2.940 16 T HA 0.166 4.498 4.350 -0.030 0.000 0.309 16 T C -0.179 174.515 174.700 -0.010 0.000 1.056 16 T CA 0.041 62.129 62.100 -0.020 0.000 1.137 16 T CB 0.559 69.402 68.868 -0.042 0.000 0.976 16 T HN 0.347 nan 8.240 nan 0.000 0.547 17 D N 3.995 124.404 120.400 0.014 0.000 2.347 17 D HA 0.137 4.759 4.640 -0.030 0.000 0.235 17 D C -1.085 175.231 176.300 0.026 0.000 1.149 17 D CA -2.390 51.647 54.000 0.060 0.000 0.850 17 D CB 1.497 42.356 40.800 0.098 0.000 1.061 17 D HN 0.182 nan 8.370 nan 0.000 0.487 18 P HA -0.159 nan 4.420 nan 0.000 0.218 18 P C 1.362 178.513 177.300 -0.248 0.000 1.148 18 P CA 0.877 63.845 63.100 -0.220 0.000 0.822 18 P CB 0.005 31.475 31.700 -0.383 0.000 0.784 19 F N -0.047 119.913 119.950 0.017 0.000 2.293 19 F HA -0.067 4.447 4.527 -0.023 0.000 0.300 19 F C 2.578 178.392 175.800 0.024 0.000 1.086 19 F CA 0.627 58.642 58.000 0.025 0.000 1.375 19 F CB -1.067 37.948 39.000 0.026 0.000 1.045 19 F HN -0.143 nan 8.300 nan 0.000 0.516 20 L N -0.015 121.306 121.223 0.164 0.000 2.156 20 L HA -0.088 4.234 4.340 -0.030 0.000 0.208 20 L C 2.055 178.966 176.870 0.069 0.000 1.095 20 L CA 1.356 56.256 54.840 0.100 0.000 0.770 20 L CB -0.636 41.468 42.059 0.074 0.000 0.914 20 L HN 0.042 nan 8.230 nan 0.000 0.439 21 V N 0.912 120.852 119.914 0.043 0.000 2.358 21 V HA -0.196 3.906 4.120 -0.030 0.000 0.246 21 V C 3.053 179.225 176.094 0.129 0.000 1.047 21 V CA 1.456 63.784 62.300 0.047 0.000 1.035 21 V CB -1.133 30.669 31.823 -0.036 0.000 0.658 21 V HN 0.563 nan 8.190 nan 0.000 0.452 22 A N -0.311 122.572 122.820 0.104 0.000 1.972 22 A HA -0.220 4.082 4.320 -0.030 0.000 0.219 22 A C 2.394 180.010 177.584 0.054 0.000 1.169 22 A CA 1.566 53.625 52.037 0.037 0.000 0.635 22 A CB -0.506 18.469 19.000 -0.043 0.000 0.810 22 A HN 0.346 nan 8.150 nan 0.000 0.446 23 R N -0.186 120.361 120.500 0.079 0.000 2.073 23 R HA -0.083 4.239 4.340 -0.030 0.000 0.234 23 R C 2.385 178.729 176.300 0.073 0.000 1.134 23 R CA 1.634 57.777 56.100 0.073 0.000 0.952 23 R CB -0.929 29.416 30.300 0.074 0.000 0.850 23 R HN 0.472 nan 8.270 nan 0.000 0.433 24 A N 0.534 123.401 122.820 0.079 0.000 1.933 24 A HA -0.098 4.204 4.320 -0.030 0.000 0.218 24 A C 2.353 180.009 177.584 0.119 0.000 1.175 24 A CA 1.870 53.959 52.037 0.087 0.000 0.628 24 A CB -0.600 18.443 19.000 0.072 0.000 0.814 24 A HN 0.434 nan 8.150 nan 0.000 0.444 25 A N -0.067 122.831 122.820 0.129 0.000 1.877 25 A HA 0.148 4.449 4.320 -0.030 0.000 0.216 25 A C 2.530 180.195 177.584 0.134 0.000 1.186 25 A CA 2.162 54.298 52.037 0.165 0.000 0.620 25 A CB -1.082 18.022 19.000 0.174 0.000 0.822 25 A HN 1.066 nan 8.150 nan 0.000 0.443 26 A N 0.111 122.979 122.820 0.081 0.000 1.902 26 A HA -0.193 4.109 4.320 -0.030 0.000 0.217 26 A C 1.763 179.388 177.584 0.069 0.000 1.181 26 A CA 1.976 54.050 52.037 0.061 0.000 0.623 26 A CB -0.673 18.354 19.000 0.045 0.000 0.818 26 A HN 0.469 nan 8.150 nan 0.000 0.443 27 D N -1.261 119.183 120.400 0.073 0.000 2.104 27 D HA -0.175 4.446 4.640 -0.030 0.000 0.194 27 D C 1.739 178.073 176.300 0.057 0.000 0.994 27 D CA 1.858 55.892 54.000 0.056 0.000 0.830 27 D CB -0.659 40.176 40.800 0.058 0.000 0.959 27 D HN 0.736 nan 8.370 nan 0.000 0.452 28 H N 0.331 119.413 119.070 0.021 0.000 2.319 28 H HA -0.049 4.490 4.556 -0.029 0.000 0.299 28 H C 2.156 177.485 175.328 0.001 0.000 1.092 28 H CA 1.425 57.480 56.048 0.012 0.000 1.302 28 H CB -0.332 29.442 29.762 0.019 0.000 1.373 28 H HN 0.089 nan 8.280 nan 0.000 0.497 29 I N 0.061 120.663 120.570 0.053 0.000 2.208 29 I HA -0.293 3.858 4.170 -0.030 0.000 0.245 29 I C 2.713 178.818 176.117 -0.020 0.000 1.097 29 I CA 1.071 62.371 61.300 -0.000 0.000 1.363 29 I CB -0.494 37.510 38.000 0.008 0.000 1.051 29 I HN 0.457 nan 8.210 nan 0.000 0.413 30 A N -0.173 122.648 122.820 0.001 0.000 1.902 30 A HA -0.268 4.034 4.320 -0.030 0.000 0.217 30 A C 2.336 179.885 177.584 -0.058 0.000 1.181 30 A CA 1.676 53.710 52.037 -0.006 0.000 0.623 30 A CB -0.621 18.377 19.000 -0.004 0.000 0.818 30 A HN 0.482 nan 8.150 nan 0.000 0.443 31 Q N -0.552 119.189 119.800 -0.097 0.000 2.123 31 Q HA -0.043 4.279 4.340 -0.030 0.000 0.199 31 Q C 2.122 178.029 176.000 -0.155 0.000 0.966 31 Q CA 1.401 57.131 55.803 -0.121 0.000 0.845 31 Q CB -0.238 28.422 28.738 -0.131 0.000 0.907 31 Q HN 0.569 nan 8.270 nan 0.000 0.439 32 A N 0.185 122.865 122.820 -0.234 0.000 2.067 32 A HA -0.078 4.224 4.320 -0.030 0.000 0.217 32 A C 1.978 179.502 177.584 -0.100 0.000 1.156 32 A CA 1.687 53.599 52.037 -0.208 0.000 0.683 32 A CB -0.330 18.489 19.000 -0.302 0.000 0.808 32 A HN 0.578 nan 8.150 nan 0.000 0.455 33 T N -5.934 108.579 114.554 -0.067 0.000 2.990 33 T HA 0.414 4.745 4.350 -0.030 0.000 0.249 33 T C 1.491 176.170 174.700 -0.036 0.000 1.039 33 T CA 1.148 63.235 62.100 -0.022 0.000 1.036 33 T CB 0.270 69.163 68.868 0.042 0.000 0.994 33 T HN 1.587 nan 8.240 nan 0.000 0.489 34 G N 0.942 109.708 108.800 -0.057 0.000 2.176 34 G HA2 -0.214 3.728 3.960 -0.030 0.000 0.253 34 G HA3 -0.214 3.728 3.960 -0.030 0.000 0.253 34 G C 0.039 174.870 174.900 -0.113 0.000 0.979 34 G CA 0.010 45.069 45.100 -0.070 0.000 0.641 34 G HN 0.802 nan 8.290 nan 0.000 0.530 35 V N 1.279 121.105 119.914 -0.146 0.000 2.318 35 V HA 0.325 4.427 4.120 -0.030 0.000 0.271 35 V C 1.374 177.324 176.094 -0.239 0.000 1.030 35 V CA 0.089 62.200 62.300 -0.316 0.000 0.844 35 V CB 1.239 32.744 31.823 -0.530 0.000 1.015 35 V HN 0.448 nan 8.190 nan 0.000 0.460 36 E N 3.434 123.513 120.200 -0.201 0.000 2.118 36 E HA -0.038 4.294 4.350 -0.030 0.000 0.195 36 E C 1.049 177.590 176.600 -0.098 0.000 0.992 36 E CA 1.230 57.560 56.400 -0.118 0.000 0.804 36 E CB 0.255 29.899 29.700 -0.094 0.000 0.741 36 E HN 0.824 nan 8.360 nan 0.000 0.458 37 G N -0.827 107.866 108.800 -0.178 0.000 2.696 37 G HA2 0.422 4.364 3.960 -0.030 0.000 0.295 37 G HA3 0.422 4.364 3.960 -0.030 0.000 0.295 37 G C -1.725 173.050 174.900 -0.209 0.000 1.398 37 G CA -0.746 44.298 45.100 -0.093 0.000 0.920 37 G HN -0.006 nan 8.290 nan 0.000 0.492 38 H N -0.260 118.797 119.070 -0.021 0.000 2.567 38 H HA 0.429 4.968 4.556 -0.028 0.000 0.345 38 H C 0.175 175.523 175.328 0.034 0.000 1.169 38 H CA -0.588 55.474 56.048 0.023 0.000 1.227 38 H CB 2.375 32.149 29.762 0.020 0.000 1.607 38 H HN 0.396 nan 8.280 nan 0.000 0.534 39 D N 1.009 121.495 120.400 0.144 0.000 2.380 39 D HA 0.040 4.661 4.640 -0.030 0.000 0.212 39 D C 0.440 176.783 176.300 0.070 0.000 1.021 39 D CA 0.722 54.773 54.000 0.084 0.000 0.884 39 D CB 0.794 41.631 40.800 0.062 0.000 1.001 39 D HN 0.502 nan 8.370 nan 0.000 0.506 40 M N -0.787 118.866 119.600 0.088 0.000 2.520 40 M HA 0.719 5.181 4.480 -0.030 0.000 0.283 40 M C -2.007 174.318 176.300 0.042 0.000 1.237 40 M CA -1.026 54.302 55.300 0.046 0.000 0.885 40 M CB 3.201 35.816 32.600 0.025 0.000 1.727 40 M HN -0.233 nan 8.290 nan 0.000 0.468 41 A N 2.488 125.310 122.820 0.004 0.000 2.386 41 A HA 0.897 5.199 4.320 -0.030 0.000 0.311 41 A C -1.675 175.885 177.584 -0.040 0.000 1.068 41 A CA -0.685 51.339 52.037 -0.022 0.000 0.743 41 A CB 1.612 20.590 19.000 -0.036 0.000 1.258 41 A HN 0.758 nan 8.150 nan 0.000 0.429 42 L N 1.593 122.787 121.223 -0.048 0.000 2.362 42 L HA 0.567 4.889 4.340 -0.030 0.000 0.275 42 L C -0.518 176.307 176.870 -0.074 0.000 0.998 42 L CA -0.447 54.351 54.840 -0.069 0.000 0.820 42 L CB 2.042 44.064 42.059 -0.060 0.000 1.270 42 L HN 0.399 nan 8.230 nan 0.000 0.415 43 V N 4.632 124.484 119.914 -0.103 0.000 2.328 43 V HA 0.388 4.490 4.120 -0.030 0.000 0.278 43 V C -0.055 175.958 176.094 -0.135 0.000 1.021 43 V CA -0.486 61.758 62.300 -0.095 0.000 0.838 43 V CB 1.470 33.235 31.823 -0.097 0.000 0.999 43 V HN 0.486 nan 8.190 nan 0.000 0.447 44 L N 5.637 126.821 121.223 -0.064 0.000 2.261 44 L HA 0.527 4.849 4.340 -0.030 0.000 0.289 44 L C 1.164 178.074 176.870 0.065 0.000 1.059 44 L CA 0.049 54.884 54.840 -0.009 0.000 0.816 44 L CB 0.755 42.873 42.059 0.098 0.000 1.191 44 L HN 0.740 nan 8.230 nan 0.000 0.431 45 G N 1.898 110.727 108.800 0.049 0.000 2.494 45 G HA2 0.173 4.115 3.960 -0.030 0.000 0.270 45 G HA3 0.173 4.115 3.960 -0.030 0.000 0.270 45 G C -0.168 174.978 174.900 0.410 0.000 1.423 45 G CA -0.536 44.696 45.100 0.220 0.000 1.055 45 G HN 0.522 nan 8.290 nan 0.000 0.536 46 S N -0.436 115.489 115.700 0.375 0.000 2.509 46 S HA 0.396 4.848 4.470 -0.030 0.000 0.287 46 S C 1.284 176.024 174.600 0.234 0.000 1.248 46 S CA 0.873 59.244 58.200 0.285 0.000 1.089 46 S CB 0.452 63.801 63.200 0.248 0.000 0.900 46 S HN 1.890 nan 8.310 nan 0.000 0.496 47 G N 2.917 111.786 108.800 0.116 0.000 2.194 47 G HA2 -0.237 3.705 3.960 -0.030 0.000 0.236 47 G HA3 -0.237 3.705 3.960 -0.030 0.000 0.236 47 G C 0.307 175.102 174.900 -0.174 0.000 0.987 47 G CA -0.048 45.007 45.100 -0.075 0.000 0.635 47 G HN 0.726 nan 8.290 nan 0.000 0.520 48 W N 1.166 122.489 121.300 0.039 0.000 3.220 48 W HA 0.473 5.115 4.660 -0.030 0.000 0.328 48 W C 2.141 178.674 176.519 0.023 0.000 1.205 48 W CA 0.295 57.656 57.345 0.026 0.000 1.773 48 W CB 0.011 29.484 29.460 0.023 0.000 1.086 48 W HN 0.317 nan 8.180 nan 0.000 0.622 49 G N 0.939 109.857 108.800 0.196 0.000 2.545 49 G HA2 -0.262 3.680 3.960 -0.030 0.000 0.222 49 G HA3 -0.262 3.680 3.960 -0.030 0.000 0.222 49 G C 1.582 176.543 174.900 0.101 0.000 1.126 49 G CA 1.385 46.565 45.100 0.133 0.000 0.754 49 G HN 0.408 nan 8.290 nan 0.000 0.583 50 G N -0.714 108.136 108.800 0.084 0.000 3.377 50 G HA2 0.425 4.367 3.960 -0.030 0.000 0.257 50 G HA3 0.425 4.367 3.960 -0.030 0.000 0.257 50 G C 1.265 176.209 174.900 0.074 0.000 1.038 50 G CA 0.947 46.084 45.100 0.062 0.000 0.809 50 G HN 0.568 nan 8.290 nan 0.000 0.526 51 A N 0.289 123.184 122.820 0.125 0.000 2.239 51 A HA 0.522 4.823 4.320 -0.030 0.000 0.209 51 A C 1.956 179.622 177.584 0.136 0.000 1.171 51 A CA 1.302 53.437 52.037 0.163 0.000 0.768 51 A CB -0.050 19.162 19.000 0.354 0.000 0.790 51 A HN 0.679 nan 8.150 nan 0.000 0.478 52 A N -0.898 121.981 122.820 0.097 0.000 2.535 52 A HA 0.353 4.655 4.320 -0.030 0.000 0.273 52 A C 1.244 178.856 177.584 0.047 0.000 1.267 52 A CA -0.037 52.040 52.037 0.067 0.000 0.940 52 A CB 0.073 19.106 19.000 0.055 0.000 1.101 52 A HN 0.276 nan 8.150 nan 0.000 0.521 53 E N 0.243 120.470 120.200 0.045 0.000 2.158 53 E HA 0.007 4.338 4.350 -0.030 0.000 0.191 53 E C 1.198 177.813 176.600 0.026 0.000 0.982 53 E CA 0.760 57.179 56.400 0.032 0.000 0.823 53 E CB -0.076 29.641 29.700 0.028 0.000 0.766 53 E HN 0.680 nan 8.360 nan 0.000 0.468 54 L N 0.682 121.922 121.223 0.029 0.000 2.611 54 L HA 0.068 4.390 4.340 -0.030 0.000 0.229 54 L C 1.969 178.850 176.870 0.019 0.000 1.137 54 L CA -0.255 54.598 54.840 0.022 0.000 0.901 54 L CB -0.025 42.048 42.059 0.023 0.000 1.098 54 L HN 0.042 nan 8.230 nan 0.000 0.456 55 L N 0.201 121.437 121.223 0.022 0.000 2.046 55 L HA 0.049 4.371 4.340 -0.030 0.000 0.208 55 L C 1.080 177.952 176.870 0.004 0.000 1.077 55 L CA 1.838 56.687 54.840 0.016 0.000 0.747 55 L CB -0.335 41.736 42.059 0.020 0.000 0.896 55 L HN 0.297 nan 8.230 nan 0.000 0.432 56 G N -2.133 106.669 108.800 0.004 0.000 2.344 56 G HA2 0.057 3.999 3.960 -0.030 0.000 0.282 56 G HA3 0.057 3.999 3.960 -0.030 0.000 0.282 56 G C -1.435 173.464 174.900 -0.000 0.000 1.281 56 G CA -0.346 44.750 45.100 -0.006 0.000 0.877 56 G HN 0.001 nan 8.290 nan 0.000 0.494 57 E N 0.265 120.462 120.200 -0.006 0.000 2.223 57 E HA 0.428 4.760 4.350 -0.030 0.000 0.282 57 E C 0.050 176.658 176.600 0.015 0.000 1.046 57 E CA -0.471 55.931 56.400 0.003 0.000 0.857 57 E CB 1.061 30.761 29.700 -0.001 0.000 1.055 57 E HN 0.308 nan 8.360 nan 0.000 0.409 58 V N 5.747 125.673 119.914 0.020 0.000 2.493 58 V HA -0.073 4.029 4.120 -0.030 0.000 0.292 58 V C 1.225 177.340 176.094 0.035 0.000 1.016 58 V CA 0.082 62.400 62.300 0.030 0.000 1.097 58 V CB 1.080 32.918 31.823 0.024 0.000 0.947 58 V HN 0.694 nan 8.190 nan 0.000 0.479 59 V N 4.188 124.134 119.914 0.055 0.000 2.825 59 V HA 0.376 4.478 4.120 -0.030 0.000 0.246 59 V C 0.812 176.933 176.094 0.044 0.000 1.068 59 V CA 1.502 63.838 62.300 0.059 0.000 1.088 59 V CB 0.357 32.243 31.823 0.106 0.000 0.733 59 V HN 1.001 nan 8.190 nan 0.000 0.468 60 A N -0.577 122.271 122.820 0.046 0.000 2.608 60 A HA 0.703 5.004 4.320 -0.030 0.000 0.292 60 A C -1.366 176.229 177.584 0.018 0.000 1.066 60 A CA -0.658 51.395 52.037 0.027 0.000 0.676 60 A CB 1.290 20.305 19.000 0.023 0.000 1.277 60 A HN 0.199 nan 8.150 nan 0.000 0.413 61 E N 0.266 120.469 120.200 0.005 0.000 2.248 61 E HA 0.580 4.911 4.350 -0.030 0.000 0.267 61 E C -1.556 175.034 176.600 -0.016 0.000 0.877 61 E CA -0.849 55.548 56.400 -0.005 0.000 0.759 61 E CB 2.584 32.284 29.700 0.001 0.000 1.182 61 E HN 0.342 nan 8.360 nan 0.000 0.418 62 V N 3.862 123.756 119.914 -0.034 0.000 2.525 62 V HA 0.278 4.380 4.120 -0.030 0.000 0.299 62 V C -2.306 173.745 176.094 -0.071 0.000 1.034 62 V CA -2.045 60.230 62.300 -0.041 0.000 0.863 62 V CB 1.910 33.710 31.823 -0.037 0.000 0.999 62 V HN 0.563 nan 8.190 nan 0.000 0.423 63 P HA 0.041 nan 4.420 nan 0.000 0.261 63 P C 0.915 178.087 177.300 -0.213 0.000 1.203 63 P CA 0.321 63.357 63.100 -0.106 0.000 0.767 63 P CB 0.832 32.443 31.700 -0.148 0.000 0.785 64 T N 2.408 116.876 114.554 -0.143 0.000 2.737 64 T HA -0.200 4.132 4.350 -0.030 0.000 0.269 64 T C 1.613 176.211 174.700 -0.170 0.000 1.040 64 T CA 1.808 63.761 62.100 -0.245 0.000 1.142 64 T CB -0.891 67.841 68.868 -0.227 0.000 0.861 64 T HN 0.631 nan 8.240 nan 0.000 0.456 65 H N 0.985 120.023 119.070 -0.053 0.000 2.545 65 H HA 0.117 4.653 4.556 -0.032 0.000 0.282 65 H C 1.239 176.558 175.328 -0.016 0.000 1.020 65 H CA 0.934 56.982 56.048 0.001 0.000 1.243 65 H CB -0.261 29.505 29.762 0.007 0.000 1.377 65 H HN 0.452 nan 8.280 nan 0.000 0.581 66 E N 0.756 120.639 120.200 -0.529 0.000 2.479 66 E HA 0.246 4.578 4.350 -0.030 0.000 0.193 66 E C 0.053 176.402 176.600 -0.419 0.000 1.049 66 E CA -0.235 55.920 56.400 -0.408 0.000 0.870 66 E CB 0.547 30.003 29.700 -0.406 0.000 0.944 66 E HN 0.460 nan 8.360 nan 0.000 0.492 67 I N 2.195 122.604 120.570 -0.268 0.000 2.353 67 I HA 0.206 4.357 4.170 -0.030 0.000 0.293 67 I C -2.264 173.883 176.117 0.051 0.000 0.992 67 I CA -2.674 58.502 61.300 -0.207 0.000 1.268 67 I CB 0.967 38.946 38.000 -0.036 0.000 1.387 67 I HN -0.310 nan 8.210 nan 0.000 0.478 68 P HA -0.057 nan 4.420 nan 0.000 0.263 68 P C 0.890 178.277 177.300 0.145 0.000 1.168 68 P CA 1.026 64.158 63.100 0.053 0.000 0.759 68 P CB 0.472 32.199 31.700 0.044 0.000 0.782 69 G N 0.871 109.628 108.800 -0.072 0.000 2.284 69 G HA2 -0.295 3.646 3.960 -0.030 0.000 0.261 69 G HA3 -0.295 3.646 3.960 -0.030 0.000 0.261 69 G C 0.204 174.817 174.900 -0.477 0.000 0.997 69 G CA -0.214 44.617 45.100 -0.449 0.000 0.621 69 G HN 0.404 nan 8.290 nan 0.000 0.534 70 F N 1.373 121.271 119.950 -0.087 0.000 2.321 70 F HA 0.702 5.215 4.527 -0.023 0.000 0.318 70 F C 1.171 176.953 175.800 -0.030 0.000 1.129 70 F CA 0.576 58.560 58.000 -0.026 0.000 1.074 70 F CB 1.553 40.583 39.000 0.050 0.000 1.432 70 F HN 0.907 nan 8.300 nan 0.000 0.502 81 V N 4.842 124.752 119.914 -0.007 0.000 2.656 81 V HA 0.786 4.887 4.120 -0.030 0.000 0.307 81 V C -0.228 175.829 176.094 -0.062 0.000 1.051 81 V CA -0.031 62.252 62.300 -0.027 0.000 0.893 81 V CB 2.180 34.000 31.823 -0.004 0.000 0.999 81 V HN 0.883 nan 8.190 nan 0.000 0.426 82 T N 7.468 121.961 114.554 -0.102 0.000 2.799 82 T HA 0.577 4.909 4.350 -0.030 0.000 0.286 82 T C -0.274 174.379 174.700 -0.079 0.000 0.973 82 T CA -0.312 61.711 62.100 -0.128 0.000 1.035 82 T CB 0.662 69.403 68.868 -0.211 0.000 0.932 82 T HN 0.708 nan 8.240 nan 0.000 0.469 83 R N 1.397 121.861 120.500 -0.060 0.000 2.637 83 R HA 0.602 4.924 4.340 -0.030 0.000 0.291 83 R C -0.492 175.808 176.300 0.000 0.000 0.963 83 R CA -0.671 55.417 56.100 -0.020 0.000 0.901 83 R CB 1.781 32.080 30.300 -0.001 0.000 1.160 83 R HN 0.505 nan 8.270 nan 0.000 0.457 84 S N 3.245 118.980 115.700 0.059 0.000 2.448 84 S HA 0.475 4.927 4.470 -0.030 0.000 0.320 84 S C -0.422 174.270 174.600 0.154 0.000 1.071 84 S CA -0.616 57.692 58.200 0.181 0.000 1.113 84 S CB 0.188 63.549 63.200 0.268 0.000 0.972 84 S HN 0.399 nan 8.310 nan 0.000 0.465 85 I N 4.186 124.844 120.570 0.146 0.000 2.441 85 I HA 0.480 4.631 4.170 -0.030 0.000 0.295 85 I C 0.353 176.494 176.117 0.039 0.000 0.994 85 I CA -0.856 60.492 61.300 0.080 0.000 1.144 85 I CB 1.736 39.763 38.000 0.044 0.000 1.314 85 I HN 0.434 nan 8.210 nan 0.000 0.445 86 R N 5.034 125.522 120.500 -0.020 0.000 2.216 86 R HA 0.481 4.803 4.340 -0.030 0.000 0.332 86 R C -1.274 174.951 176.300 -0.124 0.000 1.056 86 R CA -0.386 55.617 56.100 -0.161 0.000 0.901 86 R CB 0.811 31.038 30.300 -0.121 0.000 1.039 86 R HN 0.444 nan 8.270 nan 0.000 0.456 87 V N 4.414 124.236 119.914 -0.152 0.000 2.407 87 V HA 0.186 4.288 4.120 -0.030 0.000 0.278 87 V C 0.136 176.174 176.094 -0.094 0.000 1.037 87 V CA -0.463 61.784 62.300 -0.089 0.000 0.900 87 V CB 1.382 33.168 31.823 -0.061 0.000 0.983 87 V HN 0.752 nan 8.190 nan 0.000 0.459 88 E N 4.573 124.736 120.200 -0.062 0.000 2.134 88 E HA 0.448 4.780 4.350 -0.030 0.000 0.278 88 E C -0.246 176.332 176.600 -0.037 0.000 0.959 88 E CA -0.633 55.735 56.400 -0.054 0.000 0.783 88 E CB 0.964 30.640 29.700 -0.041 0.000 1.095 88 E HN 0.579 nan 8.360 nan 0.000 0.399 89 R N 1.820 122.299 120.500 -0.036 0.000 2.549 89 R HA 0.378 4.700 4.340 -0.030 0.000 0.259 89 R C 1.142 177.431 176.300 -0.017 0.000 1.095 89 R CA 0.141 56.227 56.100 -0.024 0.000 1.148 89 R CB 0.525 30.811 30.300 -0.023 0.000 1.181 89 R HN 0.639 nan 8.270 nan 0.000 0.571 90 A N 1.233 124.046 122.820 -0.012 0.000 1.859 90 A HA -0.226 4.076 4.320 -0.030 0.000 0.217 90 A C 1.007 178.586 177.584 -0.009 0.000 1.198 90 A CA 2.207 54.239 52.037 -0.008 0.000 0.629 90 A CB -0.885 18.113 19.000 -0.005 0.000 0.830 90 A HN 0.880 nan 8.150 nan 0.000 0.446 91 D N -1.523 118.872 120.400 -0.009 0.000 2.663 91 D HA 0.342 4.964 4.640 -0.030 0.000 0.243 91 D C 1.061 177.354 176.300 -0.011 0.000 1.218 91 D CA 0.682 54.677 54.000 -0.008 0.000 0.846 91 D CB -1.014 39.782 40.800 -0.007 0.000 1.014 91 D HN 0.766 nan 8.370 nan 0.000 0.476 92 G N 0.158 108.950 108.800 -0.013 0.000 2.238 92 G HA2 -0.372 3.570 3.960 -0.030 0.000 0.270 92 G HA3 -0.372 3.570 3.960 -0.030 0.000 0.270 92 G C 0.622 175.509 174.900 -0.022 0.000 0.977 92 G CA 0.886 45.976 45.100 -0.016 0.000 0.639 92 G HN 0.835 nan 8.290 nan 0.000 0.544 93 S N -0.614 115.073 115.700 -0.021 0.000 2.584 93 S HA 0.651 5.103 4.470 -0.030 0.000 0.270 93 S C 0.369 174.944 174.600 -0.043 0.000 1.346 93 S CA 0.020 58.205 58.200 -0.025 0.000 1.018 93 S CB 2.152 65.341 63.200 -0.019 0.000 0.899 93 S HN 1.850 nan 8.310 nan 0.000 0.542 94 V N -1.186 118.693 119.914 -0.057 0.000 3.001 94 V HA 0.877 4.979 4.120 -0.030 0.000 0.314 94 V C -0.881 175.136 176.094 -0.130 0.000 1.099 94 V CA -1.185 61.049 62.300 -0.111 0.000 0.989 94 V CB 1.835 33.565 31.823 -0.156 0.000 1.040 94 V HN 0.942 nan 8.190 nan 0.000 0.434 95 R N 0.458 120.841 120.500 -0.194 0.000 2.837 95 R HA 0.586 4.908 4.340 -0.030 0.000 0.271 95 R C -1.526 174.590 176.300 -0.306 0.000 0.993 95 R CA -0.680 55.332 56.100 -0.146 0.000 0.931 95 R CB 1.688 31.954 30.300 -0.058 0.000 1.206 95 R HN 1.028 nan 8.270 nan 0.000 0.474 96 H N -0.339 118.711 119.070 -0.033 0.000 2.481 96 H HA 0.619 5.157 4.556 -0.031 0.000 0.333 96 H C -0.500 174.885 175.328 0.094 0.000 1.066 96 H CA -0.382 55.653 56.048 -0.022 0.000 1.209 96 H CB 1.929 31.566 29.762 -0.209 0.000 1.445 96 H HN 0.714 nan 8.280 nan 0.000 0.488 97 A N 4.098 127.045 122.820 0.213 0.000 2.304 97 A HA 0.443 4.745 4.320 -0.030 0.000 0.323 97 A C -0.788 176.915 177.584 0.197 0.000 1.195 97 A CA -0.721 51.414 52.037 0.164 0.000 0.826 97 A CB 0.668 19.708 19.000 0.066 0.000 1.184 97 A HN 0.708 nan 8.150 nan 0.000 0.496 98 L N 3.865 125.136 121.223 0.079 0.000 2.272 98 L HA 0.484 4.806 4.340 -0.030 0.000 0.289 98 L C -1.116 175.710 176.870 -0.073 0.000 1.032 98 L CA -0.555 54.210 54.840 -0.125 0.000 0.810 98 L CB 1.385 43.259 42.059 -0.308 0.000 1.205 98 L HN 0.457 nan 8.230 nan 0.000 0.422 99 V N 6.142 126.018 119.914 -0.063 0.000 2.311 99 V HA 0.211 4.312 4.120 -0.030 0.000 0.275 99 V C 0.130 176.180 176.094 -0.073 0.000 1.022 99 V CA -0.690 61.581 62.300 -0.047 0.000 0.830 99 V CB 1.355 33.168 31.823 -0.016 0.000 1.012 99 V HN 0.512 nan 8.190 nan 0.000 0.452 100 L N 4.163 125.340 121.223 -0.075 0.000 2.453 100 L HA 0.317 4.639 4.340 -0.030 0.000 0.272 100 L C 1.691 178.513 176.870 -0.080 0.000 1.182 100 L CA 1.086 55.869 54.840 -0.094 0.000 0.858 100 L CB 0.450 42.481 42.059 -0.046 0.000 1.120 100 L HN 0.632 nan 8.230 nan 0.000 0.474 101 G N 1.806 110.526 108.800 -0.133 0.000 2.453 101 G HA2 -0.076 3.866 3.960 -0.030 0.000 0.215 101 G HA3 -0.076 3.866 3.960 -0.030 0.000 0.215 101 G C 0.506 175.387 174.900 -0.032 0.000 1.201 101 G CA 0.741 45.785 45.100 -0.093 0.000 0.784 101 G HN 0.603 nan 8.290 nan 0.000 0.545 102 S N -1.658 114.033 115.700 -0.014 0.000 2.823 102 S HA 0.791 5.243 4.470 -0.030 0.000 0.316 102 S C -0.526 174.112 174.600 0.063 0.000 1.116 102 S CA -0.783 57.447 58.200 0.049 0.000 0.911 102 S CB 2.256 65.505 63.200 0.083 0.000 1.276 102 S HN 0.295 nan 8.310 nan 0.000 0.565 103 R N 0.060 120.586 120.500 0.043 0.000 2.604 103 R HA 0.509 4.831 4.340 -0.030 0.000 0.281 103 R C -1.716 174.526 176.300 -0.096 0.000 1.020 103 R CA -0.254 55.818 56.100 -0.047 0.000 0.899 103 R CB 2.046 32.282 30.300 -0.107 0.000 1.205 103 R HN 0.633 nan 8.270 nan 0.000 0.450 104 T N 2.988 117.452 114.554 -0.151 0.000 2.770 104 T HA 0.318 4.650 4.350 -0.030 0.000 0.283 104 T C -0.799 173.708 174.700 -0.322 0.000 0.988 104 T CA -0.513 61.493 62.100 -0.158 0.000 0.957 104 T CB 0.569 69.378 68.868 -0.098 0.000 0.930 104 T HN 0.436 nan 8.240 nan 0.000 0.443 105 H N 1.556 120.447 119.070 -0.297 0.000 2.505 105 H HA 0.311 4.840 4.556 -0.045 0.000 0.355 105 H C 1.274 176.347 175.328 -0.425 0.000 1.179 105 H CA -0.724 55.053 56.048 -0.452 0.000 1.343 105 H CB 0.843 30.013 29.762 -0.986 0.000 1.501 105 H HN 0.386 nan 8.280 nan 0.000 0.569 106 L N 1.665 122.784 121.223 -0.173 0.000 2.083 106 L HA -0.219 4.103 4.340 -0.030 0.000 0.209 106 L C 1.640 178.471 176.870 -0.066 0.000 1.083 106 L CA 1.442 56.227 54.840 -0.091 0.000 0.752 106 L CB -0.270 41.782 42.059 -0.012 0.000 0.899 106 L HN 0.839 nan 8.230 nan 0.000 0.433 107 Y N -0.497 119.844 120.300 0.068 0.000 2.639 107 Y HA -0.095 4.451 4.550 -0.007 0.000 0.297 107 Y C 1.854 177.773 175.900 0.032 0.000 1.151 107 Y CA 0.273 58.391 58.100 0.031 0.000 1.335 107 Y CB -1.249 37.206 38.460 -0.008 0.000 0.994 107 Y HN 0.273 nan 8.280 nan 0.000 0.548 108 E N 0.597 120.769 120.200 -0.048 0.000 2.481 108 E HA 0.113 4.445 4.350 -0.030 0.000 0.195 108 E C 1.719 178.349 176.600 0.050 0.000 1.047 108 E CA 0.427 56.864 56.400 0.062 0.000 0.867 108 E CB -0.237 29.439 29.700 -0.040 0.000 0.858 108 E HN 0.702 nan 8.360 nan 0.000 0.513 109 G N 2.153 110.970 108.800 0.029 0.000 2.168 109 G HA2 -0.353 3.588 3.960 -0.030 0.000 0.257 109 G HA3 -0.353 3.588 3.960 -0.030 0.000 0.257 109 G C 0.671 175.567 174.900 -0.007 0.000 0.997 109 G CA 0.677 45.789 45.100 0.019 0.000 0.708 109 G HN 0.262 nan 8.290 nan 0.000 0.520 110 K N 0.356 120.738 120.400 -0.029 0.000 2.458 110 K HA 0.428 4.730 4.320 -0.030 0.000 0.194 110 K C 1.346 177.909 176.600 -0.061 0.000 1.024 110 K CA 0.398 56.658 56.287 -0.045 0.000 1.108 110 K CB 0.141 32.607 32.500 -0.056 0.000 0.846 110 K HN 1.494 nan 8.250 nan 0.000 0.518 111 G N 0.219 108.987 108.800 -0.053 0.000 2.692 111 G HA2 -0.232 3.710 3.960 -0.030 0.000 0.686 111 G HA3 -0.232 3.710 3.960 -0.030 0.000 0.686 111 G C 0.231 175.086 174.900 -0.076 0.000 1.243 111 G CA -0.432 44.632 45.100 -0.061 0.000 0.782 111 G HN -0.021 nan 8.290 nan 0.000 0.625 112 V N 1.675 121.547 119.914 -0.071 0.000 2.759 112 V HA -0.075 4.027 4.120 -0.030 0.000 0.256 112 V C 2.784 178.815 176.094 -0.104 0.000 1.080 112 V CA 2.949 65.202 62.300 -0.079 0.000 1.101 112 V CB -0.472 31.312 31.823 -0.066 0.000 0.698 112 V HN 0.738 nan 8.190 nan 0.000 0.477 113 R N 0.154 120.582 120.500 -0.119 0.000 2.081 113 R HA -0.048 4.274 4.340 -0.030 0.000 0.235 113 R C 2.401 178.598 176.300 -0.172 0.000 1.131 113 R CA 1.677 57.684 56.100 -0.155 0.000 0.960 113 R CB -0.644 29.555 30.300 -0.167 0.000 0.856 113 R HN 0.583 nan 8.270 nan 0.000 0.436 114 A N 0.157 122.875 122.820 -0.171 0.000 1.969 114 A HA -0.090 4.212 4.320 -0.030 0.000 0.218 114 A C 2.237 179.733 177.584 -0.147 0.000 1.169 114 A CA 1.232 53.154 52.037 -0.191 0.000 0.635 114 A CB -0.396 18.508 19.000 -0.161 0.000 0.810 114 A HN 0.140 nan 8.150 nan 0.000 0.445 115 V N 0.079 119.916 119.914 -0.128 0.000 2.407 115 V HA -0.206 3.896 4.120 -0.030 0.000 0.248 115 V C 2.375 178.404 176.094 -0.108 0.000 1.055 115 V CA 2.066 64.292 62.300 -0.123 0.000 1.049 115 V CB -0.482 31.272 31.823 -0.115 0.000 0.662 115 V HN 0.656 nan 8.190 nan 0.000 0.455 116 V N -2.943 116.907 119.914 -0.106 0.000 3.621 116 V HA 0.183 4.285 4.120 -0.030 0.000 0.285 116 V C 2.060 178.090 176.094 -0.106 0.000 1.346 116 V CA 0.818 63.060 62.300 -0.097 0.000 1.104 116 V CB -0.755 31.013 31.823 -0.093 0.000 0.913 116 V HN 0.553 nan 8.190 nan 0.000 0.432 117 H N 2.503 121.420 119.070 -0.255 0.000 2.390 117 H HA -0.019 4.515 4.556 -0.036 0.000 0.298 117 H C 2.148 177.330 175.328 -0.243 0.000 1.106 117 H CA 2.351 58.197 56.048 -0.337 0.000 1.297 117 H CB -0.505 28.930 29.762 -0.545 0.000 1.375 117 H HN 0.455 nan 8.280 nan 0.000 0.509 118 G N -0.429 108.267 108.800 -0.173 0.000 2.418 118 G HA2 -0.206 3.736 3.960 -0.030 0.000 0.217 118 G HA3 -0.206 3.736 3.960 -0.030 0.000 0.217 118 G C 1.887 176.746 174.900 -0.068 0.000 1.158 118 G CA 1.007 46.104 45.100 -0.005 0.000 0.771 118 G HN 0.392 nan 8.290 nan 0.000 0.545 119 V N 0.589 120.458 119.914 -0.075 0.000 2.307 119 V HA -0.141 3.961 4.120 -0.030 0.000 0.245 119 V C 2.935 178.995 176.094 -0.058 0.000 1.045 119 V CA 1.921 64.187 62.300 -0.056 0.000 1.024 119 V CB -0.423 31.374 31.823 -0.043 0.000 0.651 119 V HN 0.312 nan 8.190 nan 0.000 0.449 120 R N -0.465 119.980 120.500 -0.092 0.000 2.120 120 R HA -0.124 4.198 4.340 -0.030 0.000 0.234 120 R C 2.312 178.561 176.300 -0.085 0.000 1.123 120 R CA 1.801 57.863 56.100 -0.063 0.000 0.975 120 R CB -0.564 29.638 30.300 -0.163 0.000 0.866 120 R HN 0.486 nan 8.270 nan 0.000 0.446 121 T N 0.595 115.035 114.554 -0.189 0.000 2.857 121 T HA -0.046 4.286 4.350 -0.030 0.000 0.266 121 T C 1.890 176.551 174.700 -0.065 0.000 1.048 121 T CA 1.199 63.204 62.100 -0.158 0.000 1.139 121 T CB -0.057 68.676 68.868 -0.225 0.000 0.874 121 T HN 0.346 nan 8.240 nan 0.000 0.455 122 A N 1.451 124.236 122.820 -0.057 0.000 1.898 122 A HA 0.257 4.558 4.320 -0.030 0.000 0.216 122 A C 2.636 180.216 177.584 -0.007 0.000 1.181 122 A CA 1.599 53.613 52.037 -0.038 0.000 0.620 122 A CB -1.034 17.943 19.000 -0.038 0.000 0.819 122 A HN 0.478 nan 8.150 nan 0.000 0.442 123 A N 0.064 122.884 122.820 -0.001 0.000 1.908 123 A HA 0.113 4.414 4.320 -0.030 0.000 0.218 123 A C 2.448 180.047 177.584 0.026 0.000 1.181 123 A CA 2.112 54.160 52.037 0.018 0.000 0.627 123 A CB -0.997 18.024 19.000 0.035 0.000 0.818 123 A HN 1.113 nan 8.150 nan 0.000 0.445 124 A N -0.434 122.403 122.820 0.028 0.000 2.121 124 A HA -0.017 4.285 4.320 -0.030 0.000 0.218 124 A C 2.188 179.794 177.584 0.035 0.000 1.154 124 A CA 2.089 54.147 52.037 0.036 0.000 0.679 124 A CB -1.097 17.928 19.000 0.042 0.000 0.795 124 A HN 0.782 nan 8.150 nan 0.000 0.458 125 T N -4.491 110.086 114.554 0.039 0.000 3.100 125 T HA 0.380 4.712 4.350 -0.030 0.000 0.253 125 T C 1.324 176.066 174.700 0.069 0.000 1.118 125 T CA 1.037 63.180 62.100 0.072 0.000 1.058 125 T CB -0.036 68.897 68.868 0.109 0.000 0.953 125 T HN 1.638 nan 8.240 nan 0.000 0.515 126 G N 1.079 109.906 108.800 0.045 0.000 2.132 126 G HA2 0.010 3.952 3.960 -0.030 0.000 0.228 126 G HA3 0.010 3.952 3.960 -0.030 0.000 0.228 126 G C 0.149 175.074 174.900 0.041 0.000 1.000 126 G CA -0.273 44.848 45.100 0.034 0.000 0.693 126 G HN 1.170 nan 8.290 nan 0.000 0.515 127 A N 0.752 123.603 122.820 0.051 0.000 2.350 127 A HA 0.599 4.900 4.320 -0.030 0.000 0.293 127 A C 1.419 179.017 177.584 0.023 0.000 1.231 127 A CA 0.650 52.719 52.037 0.052 0.000 0.883 127 A CB 0.282 19.318 19.000 0.059 0.000 1.133 127 A HN 0.631 nan 8.150 nan 0.000 0.533 128 E N 2.181 122.390 120.200 0.016 0.000 2.371 128 E HA -0.020 4.312 4.350 -0.030 0.000 0.194 128 E C -0.186 176.411 176.600 -0.005 0.000 1.012 128 E CA 0.668 57.069 56.400 0.002 0.000 0.860 128 E CB -0.296 29.402 29.700 -0.003 0.000 0.811 128 E HN 0.415 nan 8.360 nan 0.000 0.502 129 T N 2.365 116.918 114.554 -0.001 0.000 2.767 129 T HA 0.474 4.806 4.350 -0.030 0.000 0.284 129 T C -0.487 174.204 174.700 -0.015 0.000 0.973 129 T CA -0.506 61.588 62.100 -0.009 0.000 0.996 129 T CB 1.476 70.340 68.868 -0.007 0.000 0.927 129 T HN 0.082 nan 8.240 nan 0.000 0.456 130 L N 4.766 125.974 121.223 -0.026 0.000 2.356 130 L HA 0.606 4.928 4.340 -0.030 0.000 0.277 130 L C -1.095 175.746 176.870 -0.048 0.000 0.996 130 L CA -0.917 53.902 54.840 -0.035 0.000 0.822 130 L CB 1.159 43.197 42.059 -0.036 0.000 1.256 130 L HN 0.654 nan 8.230 nan 0.000 0.413 131 I N 6.063 126.592 120.570 -0.068 0.000 2.328 131 I HA 0.311 4.463 4.170 -0.030 0.000 0.287 131 I C -0.530 175.496 176.117 -0.151 0.000 1.012 131 I CA -0.360 60.876 61.300 -0.107 0.000 1.195 131 I CB 1.460 39.391 38.000 -0.116 0.000 1.350 131 I HN 0.406 nan 8.210 nan 0.000 0.464 132 L N 6.755 127.883 121.223 -0.157 0.000 2.296 132 L HA 0.539 4.860 4.340 -0.030 0.000 0.286 132 L C 0.187 176.862 176.870 -0.325 0.000 1.023 132 L CA -0.370 54.357 54.840 -0.188 0.000 0.812 132 L CB 1.824 43.822 42.059 -0.101 0.000 1.223 132 L HN 0.587 nan 8.230 nan 0.000 0.421 133 T N 0.125 114.407 114.554 -0.452 0.000 2.916 133 T HA 0.638 4.970 4.350 -0.030 0.000 0.292 133 T C -0.711 173.742 174.700 -0.412 0.000 1.055 133 T CA -0.876 60.771 62.100 -0.756 0.000 1.009 133 T CB 2.401 70.176 68.868 -1.822 0.000 1.118 133 T HN 0.762 nan 8.240 nan 0.000 0.497 134 N N -0.500 118.118 118.700 -0.137 0.000 3.106 134 N HA 0.518 5.240 4.740 -0.030 0.000 0.253 134 N C -1.031 174.759 175.510 0.465 0.000 1.506 134 N CA -1.286 51.873 53.050 0.181 0.000 0.876 134 N CB 1.446 39.996 38.487 0.105 0.000 1.452 134 N HN 0.945 nan 8.380 nan 0.000 0.542 135 G N -0.518 108.516 108.800 0.391 0.000 2.452 135 G HA2 0.678 4.620 3.960 -0.030 0.000 0.324 135 G HA3 0.678 4.620 3.960 -0.030 0.000 0.324 135 G C -0.235 174.858 174.900 0.321 0.000 1.214 135 G CA -0.515 44.786 45.100 0.335 0.000 0.947 135 G HN 1.033 nan 8.290 nan 0.000 0.478 136 C N -0.133 119.339 119.300 0.287 0.000 3.336 136 C HA 0.962 5.404 4.460 -0.030 0.000 0.339 136 C C 0.488 175.603 174.990 0.208 0.000 1.468 136 C CA -0.445 58.740 59.018 0.279 0.000 1.287 136 C CB 1.401 29.355 27.740 0.356 0.000 1.682 136 C HN 1.128 nan 8.230 nan 0.000 0.451 137 G N 0.048 108.952 108.800 0.173 0.000 2.348 137 G HA2 0.617 4.559 3.960 -0.030 0.000 0.312 137 G HA3 0.617 4.559 3.960 -0.030 0.000 0.312 137 G C 0.058 175.041 174.900 0.138 0.000 1.126 137 G CA 0.157 45.334 45.100 0.127 0.000 0.865 137 G HN 1.496 nan 8.290 nan 0.000 0.474 138 G N 0.042 108.931 108.800 0.148 0.000 2.389 138 G HA2 0.472 4.414 3.960 -0.030 0.000 0.328 138 G HA3 0.472 4.414 3.960 -0.030 0.000 0.328 138 G C 0.135 175.097 174.900 0.104 0.000 1.133 138 G CA -0.554 44.666 45.100 0.199 0.000 0.891 138 G HN 0.449 nan 8.290 nan 0.000 0.485 139 L N 0.777 122.047 121.223 0.079 0.000 2.731 139 L HA 0.286 4.607 4.340 -0.030 0.000 0.240 139 L C 0.824 177.624 176.870 -0.117 0.000 1.120 139 L CA -0.054 54.783 54.840 -0.006 0.000 0.913 139 L CB 0.142 42.210 42.059 0.015 0.000 1.213 139 L HN 0.442 nan 8.230 nan 0.000 0.515 140 N N 0.321 118.880 118.700 -0.234 0.000 2.422 140 N HA 0.096 4.818 4.740 -0.030 0.000 0.266 140 N C 0.663 175.941 175.510 -0.387 0.000 1.007 140 N CA 0.122 52.850 53.050 -0.537 0.000 0.941 140 N CB 1.376 38.989 38.487 -1.457 0.000 1.115 140 N HN 0.172 nan 8.380 nan 0.000 0.492 141 Q N 1.825 121.464 119.800 -0.269 0.000 2.291 141 Q HA -0.122 4.200 4.340 -0.030 0.000 0.206 141 Q C 0.438 176.347 176.000 -0.152 0.000 0.976 141 Q CA 1.233 56.942 55.803 -0.157 0.000 0.875 141 Q CB 0.276 28.949 28.738 -0.108 0.000 0.927 141 Q HN 0.712 nan 8.270 nan 0.000 0.450 142 E N -0.603 119.424 120.200 -0.289 0.000 2.418 142 E HA -0.116 4.216 4.350 -0.030 0.000 0.197 142 E C -0.331 176.307 176.600 0.063 0.000 1.026 142 E CA 0.215 56.523 56.400 -0.152 0.000 0.862 142 E CB 0.148 29.743 29.700 -0.175 0.000 0.799 142 E HN 0.306 nan 8.360 nan 0.000 0.518 143 W N 2.092 123.406 121.300 0.024 0.000 2.351 143 W HA 0.468 5.109 4.660 -0.032 0.000 0.320 143 W C 0.422 176.953 176.519 0.021 0.000 0.947 143 W CA -1.667 55.695 57.345 0.027 0.000 1.565 143 W CB -0.101 29.384 29.460 0.040 0.000 1.409 143 W HN -0.137 nan 8.180 nan 0.000 0.399 144 G N 1.420 110.338 108.800 0.197 0.000 2.616 144 G HA2 0.480 4.422 3.960 -0.030 0.000 0.268 144 G HA3 0.480 4.422 3.960 -0.030 0.000 0.268 144 G C 0.063 175.022 174.900 0.099 0.000 1.213 144 G CA -0.667 44.501 45.100 0.114 0.000 0.926 144 G HN 0.518 nan 8.290 nan 0.000 0.523 145 A N -1.270 121.585 122.820 0.059 0.000 2.603 145 A HA 0.454 4.756 4.320 -0.030 0.000 0.235 145 A C 1.722 179.316 177.584 0.016 0.000 1.035 145 A CA 1.624 53.681 52.037 0.033 0.000 0.755 145 A CB -0.570 18.436 19.000 0.009 0.000 0.954 145 A HN 2.664 nan 8.150 nan 0.000 0.511 146 G N 1.644 110.440 108.800 -0.007 0.000 2.195 146 G HA2 -0.193 3.749 3.960 -0.030 0.000 0.246 146 G HA3 -0.193 3.749 3.960 -0.030 0.000 0.246 146 G C 0.386 175.263 174.900 -0.038 0.000 0.984 146 G CA 0.466 45.540 45.100 -0.043 0.000 0.633 146 G HN 1.371 nan 8.290 nan 0.000 0.525 147 T N 4.310 118.867 114.554 0.005 0.000 2.761 147 T HA 0.524 4.856 4.350 -0.030 0.000 0.296 147 T C -2.157 172.515 174.700 -0.046 0.000 0.934 147 T CA -0.512 61.582 62.100 -0.010 0.000 1.091 147 T CB 2.170 71.062 68.868 0.039 0.000 0.896 147 T HN 0.263 nan 8.240 nan 0.000 0.515 148 P HA 0.412 nan 4.420 nan 0.000 0.286 148 P C -1.068 176.170 177.300 -0.102 0.000 1.269 148 P CA -0.461 62.642 63.100 0.004 0.000 0.787 148 P CB 1.028 32.768 31.700 0.066 0.000 0.920 149 V N 4.845 124.692 119.914 -0.111 0.000 2.588 149 V HA 0.309 4.411 4.120 -0.030 0.000 0.304 149 V C 0.483 176.479 176.094 -0.164 0.000 1.042 149 V CA -0.886 61.251 62.300 -0.272 0.000 0.877 149 V CB 1.981 33.544 31.823 -0.434 0.000 0.996 149 V HN 0.410 nan 8.190 nan 0.000 0.425 150 L N 4.599 125.715 121.223 -0.179 0.000 2.349 150 L HA 0.360 4.682 4.340 -0.030 0.000 0.275 150 L C -0.488 176.281 176.870 -0.169 0.000 1.115 150 L CA -0.590 54.155 54.840 -0.159 0.000 0.820 150 L CB 0.994 42.950 42.059 -0.171 0.000 1.135 150 L HN 0.400 nan 8.230 nan 0.000 0.445 151 L N 2.658 123.734 121.223 -0.245 0.000 2.360 151 L HA 0.071 4.393 4.340 -0.030 0.000 0.276 151 L C 1.176 177.852 176.870 -0.323 0.000 1.121 151 L CA 0.674 55.283 54.840 -0.385 0.000 0.845 151 L CB 1.391 42.953 42.059 -0.829 0.000 1.143 151 L HN 0.771 nan 8.230 nan 0.000 0.452 152 S N 0.690 116.296 115.700 -0.156 0.000 2.492 152 S HA 0.237 4.689 4.470 -0.030 0.000 0.218 152 S C 0.422 175.067 174.600 0.074 0.000 1.016 152 S CA -0.048 58.146 58.200 -0.010 0.000 0.916 152 S CB 0.393 63.619 63.200 0.045 0.000 0.791 152 S HN 0.672 nan 8.310 nan 0.000 0.513 153 D N -0.326 120.088 120.400 0.024 0.000 2.738 153 D HA 0.316 4.938 4.640 -0.030 0.000 0.308 153 D C -1.544 174.877 176.300 0.202 0.000 1.311 153 D CA -0.432 53.673 54.000 0.175 0.000 0.799 153 D CB 1.252 42.126 40.800 0.123 0.000 1.332 153 D HN 0.503 nan 8.370 nan 0.000 0.441 154 H N -1.280 117.940 119.070 0.250 0.000 2.990 154 H HA 0.700 5.246 4.556 -0.017 0.000 0.343 154 H C -1.081 174.349 175.328 0.170 0.000 1.270 154 H CA -0.975 55.215 56.048 0.237 0.000 1.118 154 H CB 1.398 31.366 29.762 0.343 0.000 1.861 154 H HN 0.253 nan 8.280 nan 0.000 0.544 155 I N 2.509 123.308 120.570 0.381 0.000 2.468 155 I HA 0.098 4.250 4.170 -0.030 0.000 0.285 155 I C -0.696 175.458 176.117 0.061 0.000 1.039 155 I CA -0.764 60.659 61.300 0.204 0.000 1.074 155 I CB 1.784 39.832 38.000 0.081 0.000 1.228 155 I HN 0.517 nan 8.210 nan 0.000 0.436 156 N N 7.760 126.486 118.700 0.043 0.000 2.420 156 N HA 0.306 5.028 4.740 -0.030 0.000 0.249 156 N C -0.213 175.238 175.510 -0.099 0.000 1.033 156 N CA -0.133 52.875 53.050 -0.070 0.000 0.944 156 N CB 0.967 39.428 38.487 -0.042 0.000 1.113 156 N HN 0.639 nan 8.380 nan 0.000 0.502 157 L N 2.526 123.630 121.223 -0.199 0.000 2.818 157 L HA 0.121 4.443 4.340 -0.030 0.000 0.243 157 L C 1.686 178.455 176.870 -0.169 0.000 1.185 157 L CA 0.084 54.774 54.840 -0.251 0.000 0.988 157 L CB -0.062 41.670 42.059 -0.546 0.000 1.292 157 L HN 0.615 nan 8.230 nan 0.000 0.519 158 T N -3.139 111.356 114.554 -0.099 0.000 3.085 158 T HA 0.080 4.412 4.350 -0.030 0.000 0.263 158 T C 1.400 176.087 174.700 -0.021 0.000 1.127 158 T CA 0.554 62.629 62.100 -0.043 0.000 1.103 158 T CB 0.091 68.945 68.868 -0.022 0.000 0.921 158 T HN 0.320 nan 8.240 nan 0.000 0.510 159 A N 0.641 123.446 122.820 -0.025 0.000 2.816 159 A HA -0.161 4.140 4.320 -0.030 0.000 0.270 159 A C 0.506 178.089 177.584 -0.003 0.000 1.413 159 A CA 0.984 53.015 52.037 -0.009 0.000 0.866 159 A CB -1.724 17.275 19.000 -0.002 0.000 1.032 159 A HN 0.560 nan 8.150 nan 0.000 0.642 160 R N -0.604 119.892 120.500 -0.007 0.000 2.892 160 R HA 0.861 5.183 4.340 -0.030 0.000 0.265 160 R C -0.182 176.114 176.300 -0.008 0.000 1.025 160 R CA 0.035 56.130 56.100 -0.008 0.000 0.982 160 R CB 1.562 31.854 30.300 -0.013 0.000 1.185 160 R HN 0.764 nan 8.270 nan 0.000 0.484 161 S N 0.442 116.135 115.700 -0.013 0.000 2.536 161 S HA 0.474 4.926 4.470 -0.030 0.000 0.271 161 S C -2.157 172.424 174.600 -0.033 0.000 1.134 161 S CA -1.250 56.942 58.200 -0.013 0.000 0.897 161 S CB 1.721 64.919 63.200 -0.004 0.000 1.094 161 S HN 0.418 nan 8.310 nan 0.000 0.473 162 P HA 0.206 nan 4.420 nan 0.000 0.245 162 P C -0.210 177.037 177.300 -0.088 0.000 1.206 162 P CA 0.148 63.209 63.100 -0.065 0.000 0.781 162 P CB 0.042 31.706 31.700 -0.060 0.000 0.994 163 L N 0.605 121.771 121.223 -0.095 0.000 2.312 163 L HA 0.319 4.641 4.340 -0.030 0.000 0.281 163 L C 0.561 177.372 176.870 -0.099 0.000 1.070 163 L CA -0.561 54.191 54.840 -0.146 0.000 0.805 163 L CB 1.081 43.023 42.059 -0.195 0.000 1.174 163 L HN -0.161 nan 8.230 nan 0.000 0.434 164 E N 1.503 121.650 120.200 -0.088 0.000 2.191 164 E HA 0.602 4.934 4.350 -0.030 0.000 0.274 164 E C 0.173 176.724 176.600 -0.082 0.000 0.948 164 E CA -0.335 56.030 56.400 -0.060 0.000 0.802 164 E CB 1.901 31.584 29.700 -0.029 0.000 1.137 164 E HN 0.777 nan 8.360 nan 0.000 0.397 165 G N 3.158 111.914 108.800 -0.074 0.000 2.860 165 G HA2 -0.202 3.740 3.960 -0.030 0.000 0.553 165 G HA3 -0.202 3.740 3.960 -0.030 0.000 0.553 165 G C -2.375 172.396 174.900 -0.215 0.000 1.439 165 G CA -1.210 43.828 45.100 -0.104 0.000 0.879 165 G HN 0.485 nan 8.290 nan 0.000 0.545 166 P HA 0.232 nan 4.420 nan 0.000 0.235 166 P C -0.033 176.613 177.300 -1.089 0.000 1.670 166 P CA 0.625 63.293 63.100 -0.720 0.000 1.017 166 P CB -0.252 31.256 31.700 -0.320 0.000 1.945 167 T N 2.132 116.171 114.554 -0.858 0.000 2.929 167 T HA 0.313 4.645 4.350 -0.030 0.000 0.331 167 T C -0.222 174.208 174.700 -0.451 0.000 1.120 167 T CA -0.312 61.474 62.100 -0.524 0.000 0.973 167 T CB -0.298 68.407 68.868 -0.272 0.000 1.036 167 T HN -0.042 nan 8.240 nan 0.000 0.502 168 F N 2.668 122.639 119.950 0.035 0.000 2.425 168 F HA 0.340 4.849 4.527 -0.031 0.000 0.354 168 F C 0.441 176.264 175.800 0.037 0.000 1.162 168 F CA -1.418 56.599 58.000 0.027 0.000 1.250 168 F CB -0.367 38.642 39.000 0.015 0.000 1.579 168 F HN 0.185 nan 8.300 nan 0.000 0.589 169 V N 1.648 121.673 119.914 0.186 0.000 2.583 169 V HA 0.064 4.166 4.120 -0.030 0.000 0.287 169 V C 0.138 176.292 176.094 0.101 0.000 1.051 169 V CA -0.548 61.832 62.300 0.132 0.000 1.010 169 V CB 1.319 33.220 31.823 0.130 0.000 0.988 169 V HN 0.434 nan 8.190 nan 0.000 0.478 170 D N 4.004 124.443 120.400 0.064 0.000 2.277 170 D HA 0.282 4.904 4.640 -0.030 0.000 0.249 170 D C 0.125 176.429 176.300 0.006 0.000 1.134 170 D CA -0.025 53.996 54.000 0.035 0.000 0.863 170 D CB 0.939 41.751 40.800 0.020 0.000 1.143 170 D HN 0.439 nan 8.370 nan 0.000 0.458 171 L N 3.816 125.036 121.223 -0.006 0.000 3.094 171 L HA 0.164 4.486 4.340 -0.030 0.000 0.254 171 L C 1.413 178.246 176.870 -0.061 0.000 1.298 171 L CA -0.184 54.626 54.840 -0.050 0.000 1.050 171 L CB 0.241 42.270 42.059 -0.050 0.000 1.420 171 L HN 0.433 nan 8.230 nan 0.000 0.548 172 T N -1.218 113.314 114.554 -0.037 0.000 2.857 172 T HA -0.063 4.269 4.350 -0.030 0.000 0.266 172 T C 0.683 175.363 174.700 -0.033 0.000 1.048 172 T CA 1.184 63.268 62.100 -0.026 0.000 1.139 172 T CB 0.082 68.943 68.868 -0.012 0.000 0.874 172 T HN 0.185 nan 8.240 nan 0.000 0.455 173 D N 0.815 121.186 120.400 -0.049 0.000 2.656 173 D HA 0.291 4.913 4.640 -0.030 0.000 0.303 173 D C 1.034 177.270 176.300 -0.107 0.000 1.199 173 D CA -0.098 53.875 54.000 -0.044 0.000 0.797 173 D CB 0.920 41.709 40.800 -0.018 0.000 1.170 173 D HN -0.031 nan 8.370 nan 0.000 0.509 174 V N 0.519 120.310 119.914 -0.206 0.000 2.380 174 V HA -0.219 3.883 4.120 -0.030 0.000 0.251 174 V C 0.421 176.174 176.094 -0.569 0.000 1.063 174 V CA 1.572 63.607 62.300 -0.441 0.000 1.055 174 V CB -0.456 30.923 31.823 -0.740 0.000 0.657 174 V HN 0.377 nan 8.190 nan 0.000 0.455 175 Y N -0.045 120.225 120.300 -0.050 0.000 2.417 175 Y HA 0.453 4.981 4.550 -0.037 0.000 0.336 175 Y C 0.650 176.530 175.900 -0.033 0.000 0.961 175 Y CA -0.721 57.355 58.100 -0.039 0.000 1.215 175 Y CB 1.176 39.614 38.460 -0.036 0.000 1.120 175 Y HN -0.034 nan 8.280 nan 0.000 0.499 176 S N 5.285 121.005 115.700 0.032 0.000 2.629 176 S HA 0.004 4.455 4.470 -0.030 0.000 0.302 176 S C -1.527 173.092 174.600 0.032 0.000 1.244 176 S CA -0.901 57.309 58.200 0.017 0.000 1.098 176 S CB 0.579 63.776 63.200 -0.004 0.000 0.858 176 S HN 0.469 nan 8.310 nan 0.000 0.502 177 P HA -0.122 nan 4.420 nan 0.000 0.216 177 P C 1.766 179.082 177.300 0.026 0.000 1.150 177 P CA 0.728 63.850 63.100 0.036 0.000 0.843 177 P CB 0.101 31.823 31.700 0.036 0.000 0.787 178 R N -0.227 120.283 120.500 0.016 0.000 2.103 178 R HA -0.127 4.195 4.340 -0.030 0.000 0.242 178 R C 2.115 178.417 176.300 0.003 0.000 1.142 178 R CA 1.454 57.561 56.100 0.011 0.000 0.960 178 R CB -1.093 29.210 30.300 0.005 0.000 0.858 178 R HN 0.265 nan 8.270 nan 0.000 0.439 179 L N -0.478 120.743 121.223 -0.003 0.000 2.156 179 L HA -0.095 4.227 4.340 -0.030 0.000 0.208 179 L C 2.568 179.411 176.870 -0.045 0.000 1.095 179 L CA 1.022 55.851 54.840 -0.018 0.000 0.770 179 L CB -0.273 41.777 42.059 -0.015 0.000 0.914 179 L HN 0.103 nan 8.230 nan 0.000 0.439 180 R N -0.298 120.174 120.500 -0.047 0.000 2.096 180 R HA -0.159 4.163 4.340 -0.030 0.000 0.235 180 R C 2.325 178.540 176.300 -0.142 0.000 1.127 180 R CA 0.941 56.962 56.100 -0.132 0.000 0.968 180 R CB -0.197 30.052 30.300 -0.084 0.000 0.861 180 R HN 0.219 nan 8.270 nan 0.000 0.440 181 E N 1.057 121.258 120.200 0.001 0.000 2.106 181 E HA -0.156 4.176 4.350 -0.030 0.000 0.192 181 E C 1.852 178.479 176.600 0.046 0.000 0.984 181 E CA 1.181 57.627 56.400 0.077 0.000 0.806 181 E CB 0.038 29.779 29.700 0.068 0.000 0.750 181 E HN 0.334 nan 8.360 nan 0.000 0.458 182 L N 0.171 121.397 121.223 0.005 0.000 2.093 182 L HA -0.138 4.184 4.340 -0.030 0.000 0.208 182 L C 2.732 179.596 176.870 -0.010 0.000 1.085 182 L CA 1.037 55.880 54.840 0.004 0.000 0.755 182 L CB -0.612 41.443 42.059 -0.006 0.000 0.904 182 L HN 0.084 nan 8.230 nan 0.000 0.435 183 A N -0.264 122.516 122.820 -0.068 0.000 1.883 183 A HA -0.266 4.036 4.320 -0.030 0.000 0.217 183 A C 1.958 179.508 177.584 -0.056 0.000 1.186 183 A CA 1.776 53.753 52.037 -0.099 0.000 0.624 183 A CB -1.077 17.805 19.000 -0.197 0.000 0.822 183 A HN 0.499 nan 8.150 nan 0.000 0.444 184 H N -1.090 117.982 119.070 0.004 0.000 2.543 184 H HA -0.019 4.519 4.556 -0.029 0.000 0.286 184 H C 2.275 177.607 175.328 0.007 0.000 1.037 184 H CA 0.842 56.893 56.048 0.005 0.000 1.250 184 H CB 0.066 29.831 29.762 0.006 0.000 1.373 184 H HN 0.438 nan 8.280 nan 0.000 0.580 185 R N -0.277 120.289 120.500 0.110 0.000 2.119 185 R HA -0.041 4.281 4.340 -0.030 0.000 0.222 185 R C 2.022 178.354 176.300 0.052 0.000 1.088 185 R CA 0.830 56.971 56.100 0.068 0.000 0.984 185 R CB 0.137 30.462 30.300 0.043 0.000 0.884 185 R HN 0.158 nan 8.270 nan 0.000 0.447 186 V N 0.587 120.528 119.914 0.046 0.000 2.591 186 V HA -0.098 4.003 4.120 -0.030 0.000 0.249 186 V C 0.287 176.409 176.094 0.045 0.000 1.053 186 V CA 1.213 63.534 62.300 0.036 0.000 1.068 186 V CB -0.143 31.695 31.823 0.026 0.000 0.689 186 V HN 0.233 nan 8.190 nan 0.000 0.462 187 D N -0.886 119.554 120.400 0.067 0.000 2.337 187 D HA 0.183 4.805 4.640 -0.030 0.000 0.238 187 D C -1.993 174.383 176.300 0.126 0.000 1.331 187 D CA -1.555 52.489 54.000 0.074 0.000 0.967 187 D CB 1.685 42.521 40.800 0.059 0.000 1.382 187 D HN 0.065 nan 8.370 nan 0.000 0.549 188 P HA -0.135 nan 4.420 nan 0.000 0.223 188 P C 1.097 178.415 177.300 0.029 0.000 1.144 188 P CA 0.996 64.133 63.100 0.062 0.000 0.783 188 P CB 0.001 31.706 31.700 0.007 0.000 0.771 189 T N -3.265 111.324 114.554 0.058 0.000 3.088 189 T HA 0.075 4.407 4.350 -0.030 0.000 0.259 189 T C 1.012 175.754 174.700 0.069 0.000 1.122 189 T CA -0.165 61.961 62.100 0.043 0.000 1.095 189 T CB -0.893 67.998 68.868 0.038 0.000 0.930 189 T HN -0.028 nan 8.240 nan 0.000 0.508 190 L N 3.651 124.950 121.223 0.127 0.000 2.601 190 L HA 0.204 4.526 4.340 -0.030 0.000 0.277 190 L C -1.631 175.298 176.870 0.098 0.000 1.219 190 L CA -1.458 53.431 54.840 0.083 0.000 0.915 190 L CB -0.124 41.974 42.059 0.064 0.000 1.160 190 L HN 0.193 nan 8.230 nan 0.000 0.494 191 P HA 0.239 nan 4.420 nan 0.000 0.277 191 P C -0.955 176.266 177.300 -0.131 0.000 1.271 191 P CA -0.528 62.511 63.100 -0.102 0.000 0.795 191 P CB 1.117 32.592 31.700 -0.375 0.000 1.101 192 E N -1.230 118.948 120.200 -0.036 0.000 2.293 192 E HA 0.659 4.991 4.350 -0.030 0.000 0.270 192 E C -0.631 176.006 176.600 0.062 0.000 0.879 192 E CA -0.871 55.522 56.400 -0.011 0.000 0.756 192 E CB 2.193 31.939 29.700 0.078 0.000 1.208 192 E HN 0.668 nan 8.360 nan 0.000 0.428 193 G N 0.298 109.124 108.800 0.044 0.000 2.692 193 G HA2 0.437 4.378 3.960 -0.030 0.000 0.291 193 G HA3 0.437 4.378 3.960 -0.030 0.000 0.291 193 G C -1.331 173.641 174.900 0.118 0.000 1.423 193 G CA -0.520 44.686 45.100 0.175 0.000 0.843 193 G HN 0.291 nan 8.290 nan 0.000 0.486 194 V N 1.142 121.154 119.914 0.165 0.000 2.406 194 V HA 0.326 4.427 4.120 -0.030 0.000 0.272 194 V C -0.618 175.605 176.094 0.215 0.000 1.043 194 V CA -0.512 61.883 62.300 0.159 0.000 0.915 194 V CB 0.746 32.656 31.823 0.145 0.000 0.988 194 V HN 0.638 nan 8.190 nan 0.000 0.466 195 Y N 4.669 125.012 120.300 0.071 0.000 2.320 195 Y HA 0.678 5.202 4.550 -0.043 0.000 0.334 195 Y C 0.222 176.185 175.900 0.104 0.000 1.055 195 Y CA -0.698 57.455 58.100 0.087 0.000 1.143 195 Y CB 1.210 39.688 38.460 0.029 0.000 1.193 195 Y HN 0.692 nan 8.280 nan 0.000 0.477 196 A N 6.369 129.064 122.820 -0.208 0.000 2.304 196 A HA 0.466 4.768 4.320 -0.030 0.000 0.323 196 A C -1.080 176.302 177.584 -0.338 0.000 1.195 196 A CA -0.801 51.132 52.037 -0.174 0.000 0.826 196 A CB 0.904 19.853 19.000 -0.084 0.000 1.184 196 A HN 0.799 nan 8.150 nan 0.000 0.496 197 Q N 2.219 121.910 119.800 -0.182 0.000 2.333 197 Q HA 0.603 4.925 4.340 -0.030 0.000 0.265 197 Q C -1.830 174.085 176.000 -0.141 0.000 0.989 197 Q CA -0.343 55.439 55.803 -0.036 0.000 0.842 197 Q CB 0.691 29.498 28.738 0.114 0.000 1.262 197 Q HN 0.590 nan 8.270 nan 0.000 0.451 198 F N 4.434 124.349 119.950 -0.059 0.000 2.440 198 F HA 0.407 4.912 4.527 -0.036 0.000 0.328 198 F C -1.202 174.566 175.800 -0.053 0.000 1.070 198 F CA -2.207 55.757 58.000 -0.061 0.000 1.011 198 F CB 1.010 39.950 39.000 -0.100 0.000 1.226 198 F HN 0.543 nan 8.300 nan 0.000 0.491 199 P HA 0.013 nan 4.420 nan 0.000 0.220 199 P C 0.597 177.933 177.300 0.060 0.000 1.148 199 P CA 1.514 64.661 63.100 0.079 0.000 0.803 199 P CB 0.127 31.868 31.700 0.067 0.000 0.782 200 G N 1.077 109.807 108.800 -0.118 0.000 2.750 200 G HA2 -0.193 3.749 3.960 -0.030 0.000 0.228 200 G HA3 -0.193 3.749 3.960 -0.030 0.000 0.228 200 G C -1.736 173.028 174.900 -0.227 0.000 1.367 200 G CA 0.119 45.059 45.100 -0.267 0.000 0.871 200 G HN 0.141 nan 8.290 nan 0.000 0.560 201 P HA 0.016 nan 4.420 nan 0.000 0.231 201 P C 0.864 177.848 177.300 -0.526 0.000 1.168 201 P CA 1.305 64.027 63.100 -0.631 0.000 0.779 201 P CB -0.239 30.776 31.700 -1.143 0.000 0.844 202 H N -0.825 118.045 119.070 -0.334 0.000 2.822 202 H HA 0.076 4.619 4.556 -0.022 0.000 0.373 202 H C -0.425 174.645 175.328 -0.430 0.000 1.223 202 H CA -0.121 55.746 56.048 -0.301 0.000 1.436 202 H CB -0.264 29.411 29.762 -0.145 0.000 1.439 202 H HN -0.026 nan 8.280 nan 0.000 0.618 203 Y N -0.211 120.125 120.300 0.061 0.000 2.408 203 Y HA 0.159 4.698 4.550 -0.018 0.000 0.324 203 Y C 0.554 176.462 175.900 0.013 0.000 1.302 203 Y CA -0.734 57.341 58.100 -0.042 0.000 1.384 203 Y CB 0.630 39.059 38.460 -0.051 0.000 1.367 203 Y HN 0.619 nan 8.280 nan 0.000 0.525 204 E N 0.253 120.463 120.200 0.016 0.000 2.331 204 E HA 0.214 4.546 4.350 -0.030 0.000 0.272 204 E C -0.239 176.345 176.600 -0.027 0.000 1.036 204 E CA -0.428 55.905 56.400 -0.111 0.000 0.864 204 E CB 0.506 29.977 29.700 -0.382 0.000 1.035 204 E HN 0.547 nan 8.360 nan 0.000 0.408 205 T N -0.312 114.226 114.554 -0.028 0.000 2.828 205 T HA 0.195 4.527 4.350 -0.030 0.000 0.290 205 T C -1.785 172.900 174.700 -0.025 0.000 1.019 205 T CA -1.627 60.461 62.100 -0.019 0.000 1.031 205 T CB 0.854 69.712 68.868 -0.017 0.000 1.001 205 T HN 0.131 nan 8.240 nan 0.000 0.531 206 P HA -0.064 nan 4.420 nan 0.000 0.217 206 P C 1.552 178.848 177.300 -0.008 0.000 1.148 206 P CA 1.448 64.538 63.100 -0.016 0.000 0.828 206 P CB -0.265 31.427 31.700 -0.015 0.000 0.783 207 A N -0.256 122.563 122.820 -0.003 0.000 1.930 207 A HA -0.195 4.107 4.320 -0.030 0.000 0.217 207 A C 2.091 179.688 177.584 0.023 0.000 1.175 207 A CA 1.450 53.493 52.037 0.010 0.000 0.627 207 A CB -1.034 17.974 19.000 0.012 0.000 0.815 207 A HN 0.179 nan 8.150 nan 0.000 0.443 208 E N -0.438 119.770 120.200 0.013 0.000 2.150 208 E HA -0.081 4.251 4.350 -0.030 0.000 0.193 208 E C 1.868 178.483 176.600 0.025 0.000 0.985 208 E CA 1.008 57.426 56.400 0.031 0.000 0.814 208 E CB -0.141 29.541 29.700 -0.030 0.000 0.752 208 E HN 0.395 nan 8.360 nan 0.000 0.466 209 V N 1.066 120.970 119.914 -0.018 0.000 2.358 209 V HA -0.222 3.879 4.120 -0.030 0.000 0.246 209 V C 2.206 178.319 176.094 0.033 0.000 1.047 209 V CA 1.613 63.910 62.300 -0.005 0.000 1.035 209 V CB -0.356 31.454 31.823 -0.021 0.000 0.658 209 V HN 0.184 nan 8.190 nan 0.000 0.452 210 R N -0.542 119.973 120.500 0.026 0.000 2.081 210 R HA -0.159 4.163 4.340 -0.030 0.000 0.235 210 R C 2.364 178.693 176.300 0.048 0.000 1.131 210 R CA 1.894 58.011 56.100 0.028 0.000 0.960 210 R CB -0.416 29.895 30.300 0.018 0.000 0.856 210 R HN 0.508 nan 8.270 nan 0.000 0.436 211 M N 0.596 120.235 119.600 0.066 0.000 2.080 211 M HA -0.174 4.288 4.480 -0.030 0.000 0.260 211 M C 2.226 178.590 176.300 0.107 0.000 1.068 211 M CA 2.152 57.503 55.300 0.085 0.000 1.109 211 M CB -0.202 32.462 32.600 0.107 0.000 1.342 211 M HN 0.195 nan 8.290 nan 0.000 0.405 212 A N 0.222 123.137 122.820 0.159 0.000 1.940 212 A HA -0.085 4.217 4.320 -0.030 0.000 0.219 212 A C 2.290 179.936 177.584 0.102 0.000 1.176 212 A CA 1.968 54.112 52.037 0.177 0.000 0.631 212 A CB -1.661 17.500 19.000 0.269 0.000 0.814 212 A HN 0.696 nan 8.150 nan 0.000 0.446 213 G N -0.162 108.683 108.800 0.075 0.000 2.402 213 G HA2 -0.141 3.801 3.960 -0.030 0.000 0.216 213 G HA3 -0.141 3.801 3.960 -0.030 0.000 0.216 213 G C 1.508 176.434 174.900 0.044 0.000 1.162 213 G CA 0.982 46.112 45.100 0.050 0.000 0.777 213 G HN 0.475 nan 8.290 nan 0.000 0.539 214 I N 0.588 121.183 120.570 0.043 0.000 2.335 214 I HA -0.125 4.027 4.170 -0.030 0.000 0.251 214 I C 2.383 178.522 176.117 0.038 0.000 1.129 214 I CA 0.740 62.062 61.300 0.036 0.000 1.402 214 I CB -0.096 37.925 38.000 0.035 0.000 1.069 214 I HN 0.124 nan 8.210 nan 0.000 0.424 215 L N 0.188 121.439 121.223 0.046 0.000 2.478 215 L HA 0.054 4.376 4.340 -0.030 0.000 0.223 215 L C 1.577 178.474 176.870 0.046 0.000 1.140 215 L CA 0.812 55.677 54.840 0.041 0.000 0.842 215 L CB -0.474 41.607 42.059 0.037 0.000 0.953 215 L HN 0.550 nan 8.230 nan 0.000 0.452 216 G N -0.343 108.488 108.800 0.052 0.000 2.163 216 G HA2 -0.190 3.752 3.960 -0.030 0.000 0.213 216 G HA3 -0.190 3.752 3.960 -0.030 0.000 0.213 216 G C 0.290 175.236 174.900 0.076 0.000 0.991 216 G CA -0.090 45.045 45.100 0.059 0.000 0.653 216 G HN 0.462 nan 8.290 nan 0.000 0.518 217 A N -0.197 122.672 122.820 0.080 0.000 2.304 217 A HA 0.671 4.973 4.320 -0.030 0.000 0.271 217 A C 0.861 178.511 177.584 0.109 0.000 1.091 217 A CA 0.484 52.580 52.037 0.099 0.000 0.812 217 A CB 0.554 19.608 19.000 0.089 0.000 1.056 217 A HN 0.135 nan 8.150 nan 0.000 0.489 218 D N -0.202 120.291 120.400 0.155 0.000 2.454 218 D HA 0.247 4.869 4.640 -0.030 0.000 0.214 218 D C -0.242 176.207 176.300 0.248 0.000 1.088 218 D CA 0.687 54.808 54.000 0.203 0.000 0.855 218 D CB 0.444 41.462 40.800 0.362 0.000 1.025 218 D HN 0.421 nan 8.370 nan 0.000 0.502 219 L N 0.760 122.098 121.223 0.192 0.000 2.424 219 L HA 0.517 4.839 4.340 -0.030 0.000 0.258 219 L C -0.817 176.033 176.870 -0.033 0.000 0.995 219 L CA -1.226 53.709 54.840 0.158 0.000 0.821 219 L CB 2.876 45.093 42.059 0.263 0.000 1.383 219 L HN -0.286 nan 8.230 nan 0.000 0.410 220 V N -1.514 118.366 119.914 -0.056 0.000 2.760 220 V HA 1.071 5.173 4.120 -0.030 0.000 0.309 220 V C -0.308 175.707 176.094 -0.132 0.000 1.077 220 V CA -0.064 62.166 62.300 -0.118 0.000 0.910 220 V CB 1.281 33.123 31.823 0.032 0.000 1.008 220 V HN 0.923 nan 8.190 nan 0.000 0.424 221 G N 3.396 112.066 108.800 -0.215 0.000 2.731 221 G HA2 0.604 4.546 3.960 -0.030 0.000 0.309 221 G HA3 0.604 4.546 3.960 -0.030 0.000 0.309 221 G C -0.453 174.541 174.900 0.156 0.000 1.273 221 G CA -0.242 44.893 45.100 0.059 0.000 0.798 221 G HN 1.483 nan 8.290 nan 0.000 0.509 222 M N -0.316 119.444 119.600 0.267 0.000 2.687 222 M HA 0.495 4.957 4.480 -0.030 0.000 0.413 222 M C -0.004 176.468 176.300 0.287 0.000 1.216 222 M CA -0.356 55.088 55.300 0.240 0.000 0.871 222 M CB 0.746 33.446 32.600 0.167 0.000 1.481 222 M HN 0.651 nan 8.290 nan 0.000 0.521 223 S N -1.636 114.257 115.700 0.322 0.000 3.121 223 S HA 0.708 5.160 4.470 -0.030 0.000 0.324 223 S C 0.501 175.166 174.600 0.108 0.000 1.192 223 S CA 0.394 58.699 58.200 0.176 0.000 0.937 223 S CB 1.513 64.792 63.200 0.131 0.000 1.336 223 S HN 0.344 nan 8.310 nan 0.000 0.664 224 T N 0.584 115.126 114.554 -0.020 0.000 12.209 224 T HA -0.316 4.016 4.350 -0.030 0.000 0.417 224 T C 1.674 176.344 174.700 -0.050 0.000 1.458 224 T CA 3.562 65.608 62.100 -0.091 0.000 2.409 224 T CB -2.776 65.908 68.868 -0.307 0.000 2.842 224 T HN 1.444 nan 8.240 nan 0.000 0.841 225 T N 1.465 115.974 114.554 -0.075 0.000 2.821 225 T HA 0.123 4.455 4.350 -0.030 0.000 0.267 225 T C 1.939 176.584 174.700 -0.092 0.000 1.046 225 T CA 1.487 63.447 62.100 -0.233 0.000 1.139 225 T CB -0.522 67.919 68.868 -0.712 0.000 0.871 225 T HN 0.574 nan 8.240 nan 0.000 0.454 226 L N 0.450 121.638 121.223 -0.060 0.000 2.046 226 L HA -0.060 4.262 4.340 -0.030 0.000 0.208 226 L C 2.951 179.808 176.870 -0.021 0.000 1.077 226 L CA 1.781 56.601 54.840 -0.033 0.000 0.747 226 L CB -0.669 41.365 42.059 -0.042 0.000 0.896 226 L HN 0.292 nan 8.230 nan 0.000 0.432 227 E N 0.506 120.688 120.200 -0.030 0.000 2.106 227 E HA -0.160 4.172 4.350 -0.030 0.000 0.192 227 E C 2.286 178.881 176.600 -0.008 0.000 0.984 227 E CA 1.322 57.704 56.400 -0.030 0.000 0.806 227 E CB -0.279 29.393 29.700 -0.047 0.000 0.750 227 E HN 0.449 nan 8.360 nan 0.000 0.458 228 A N 0.467 123.297 122.820 0.018 0.000 1.969 228 A HA -0.103 4.199 4.320 -0.030 0.000 0.218 228 A C 2.169 179.755 177.584 0.004 0.000 1.169 228 A CA 0.932 52.971 52.037 0.003 0.000 0.635 228 A CB -0.485 18.547 19.000 0.054 0.000 0.810 228 A HN 0.181 nan 8.150 nan 0.000 0.445 229 I N -0.447 120.160 120.570 0.063 0.000 2.353 229 I HA -0.198 3.954 4.170 -0.030 0.000 0.248 229 I C 2.816 178.968 176.117 0.058 0.000 1.119 229 I CA 0.930 62.269 61.300 0.063 0.000 1.417 229 I CB -0.181 37.867 38.000 0.080 0.000 1.078 229 I HN 0.340 nan 8.210 nan 0.000 0.421 230 A N 0.597 123.443 122.820 0.044 0.000 2.014 230 A HA 0.025 4.327 4.320 -0.030 0.000 0.218 230 A C 2.511 180.163 177.584 0.114 0.000 1.163 230 A CA 1.337 53.423 52.037 0.083 0.000 0.652 230 A CB -0.530 18.489 19.000 0.031 0.000 0.808 230 A HN 0.387 nan 8.150 nan 0.000 0.449 231 A N 0.095 122.942 122.820 0.045 0.000 1.898 231 A HA -0.132 4.170 4.320 -0.030 0.000 0.216 231 A C 2.222 179.817 177.584 0.018 0.000 1.181 231 A CA 1.326 53.375 52.037 0.020 0.000 0.620 231 A CB -0.406 18.580 19.000 -0.024 0.000 0.819 231 A HN 0.392 nan 8.150 nan 0.000 0.442 232 R N -0.686 119.818 120.500 0.008 0.000 2.073 232 R HA -0.145 4.177 4.340 -0.030 0.000 0.234 232 R C 2.157 178.475 176.300 0.031 0.000 1.134 232 R CA 1.571 57.667 56.100 -0.007 0.000 0.952 232 R CB -1.310 28.973 30.300 -0.027 0.000 0.850 232 R HN 0.844 nan 8.270 nan 0.000 0.433 233 H N 0.211 119.279 119.070 -0.005 0.000 2.426 233 H HA -0.114 4.428 4.556 -0.024 0.000 0.298 233 H C 0.999 176.328 175.328 0.002 0.000 1.107 233 H CA 1.586 57.637 56.048 0.004 0.000 1.298 233 H CB 0.221 30.006 29.762 0.039 0.000 1.377 233 H HN 0.145 nan 8.280 nan 0.000 0.519 234 C N 0.496 119.781 119.300 -0.025 0.000 2.626 234 C HA 0.257 4.699 4.460 -0.030 0.000 0.266 234 C C 1.667 176.610 174.990 -0.079 0.000 1.317 234 C CA 0.629 59.608 59.018 -0.066 0.000 1.716 234 C CB -0.722 27.054 27.740 0.060 0.000 1.819 234 C HN 0.847 nan 8.230 nan 0.000 0.578 235 G N 0.732 109.487 108.800 -0.076 0.000 2.160 235 G HA2 -0.210 3.732 3.960 -0.030 0.000 0.244 235 G HA3 -0.210 3.732 3.960 -0.030 0.000 0.244 235 G C -0.247 174.628 174.900 -0.042 0.000 1.022 235 G CA -0.185 44.877 45.100 -0.062 0.000 0.741 235 G HN 0.372 nan 8.290 nan 0.000 0.508 236 L N 0.288 121.491 121.223 -0.033 0.000 2.418 236 L HA 0.568 4.890 4.340 -0.030 0.000 0.265 236 L C 0.779 177.625 176.870 -0.040 0.000 1.143 236 L CA -0.429 54.394 54.840 -0.029 0.000 0.809 236 L CB 1.162 43.208 42.059 -0.022 0.000 1.124 236 L HN 0.305 nan 8.230 nan 0.000 0.456 237 E N 0.661 120.840 120.200 -0.035 0.000 2.174 237 E HA 0.458 4.790 4.350 -0.030 0.000 0.282 237 E C -1.447 175.129 176.600 -0.041 0.000 0.992 237 E CA -0.501 55.876 56.400 -0.039 0.000 0.803 237 E CB 1.303 30.988 29.700 -0.026 0.000 1.090 237 E HN 0.314 nan 8.360 nan 0.000 0.396 238 V N 5.176 125.056 119.914 -0.056 0.000 2.459 238 V HA 0.322 4.424 4.120 -0.030 0.000 0.295 238 V C -0.519 175.593 176.094 0.030 0.000 1.029 238 V CA -0.899 61.378 62.300 -0.039 0.000 0.874 238 V CB 1.412 33.170 31.823 -0.109 0.000 0.985 238 V HN 0.515 nan 8.190 nan 0.000 0.438 239 L N 4.517 125.757 121.223 0.027 0.000 2.305 239 L HA 0.897 5.219 4.340 -0.030 0.000 0.284 239 L C 0.309 177.190 176.870 0.018 0.000 1.013 239 L CA 0.107 54.962 54.840 0.026 0.000 0.819 239 L CB 1.269 43.304 42.059 -0.039 0.000 1.227 239 L HN 0.717 nan 8.230 nan 0.000 0.417 240 G N 4.779 113.601 108.800 0.037 0.000 2.417 240 G HA2 0.598 4.539 3.960 -0.030 0.000 0.320 240 G HA3 0.598 4.539 3.960 -0.030 0.000 0.320 240 G C -1.534 173.250 174.900 -0.193 0.000 1.204 240 G CA -0.427 44.615 45.100 -0.098 0.000 0.923 240 G HN 0.503 nan 8.290 nan 0.000 0.466 241 V N 1.753 121.524 119.914 -0.239 0.000 2.409 241 V HA 0.448 4.550 4.120 -0.030 0.000 0.290 241 V C 0.174 176.219 176.094 -0.082 0.000 1.017 241 V CA -0.823 61.370 62.300 -0.178 0.000 0.841 241 V CB 1.304 32.988 31.823 -0.232 0.000 1.003 241 V HN 0.669 nan 8.190 nan 0.000 0.426 242 S N 4.632 120.359 115.700 0.044 0.000 2.541 242 S HA 0.637 5.089 4.470 -0.030 0.000 0.283 242 S C -0.469 174.324 174.600 0.322 0.000 1.196 242 S CA -0.454 57.859 58.200 0.188 0.000 1.062 242 S CB 1.185 64.479 63.200 0.156 0.000 1.009 242 S HN 0.634 nan 8.310 nan 0.000 0.502 243 L N 4.556 126.021 121.223 0.404 0.000 2.294 243 L HA 0.466 4.788 4.340 -0.030 0.000 0.283 243 L C -0.861 176.098 176.870 0.149 0.000 1.015 243 L CA -0.676 54.281 54.840 0.195 0.000 0.831 243 L CB 1.220 43.280 42.059 0.002 0.000 1.217 243 L HN 0.381 nan 8.230 nan 0.000 0.420 244 V N 5.475 125.455 119.914 0.110 0.000 2.425 244 V HA -0.045 4.057 4.120 -0.030 0.000 0.276 244 V C 1.450 177.595 176.094 0.085 0.000 1.017 244 V CA 0.452 62.832 62.300 0.133 0.000 1.062 244 V CB 0.836 32.760 31.823 0.168 0.000 0.997 244 V HN 0.897 nan 8.190 nan 0.000 0.476 245 T N 4.582 119.193 114.554 0.094 0.000 2.777 245 T HA -0.031 4.301 4.350 -0.030 0.000 0.266 245 T C 0.769 175.491 174.700 0.037 0.000 1.040 245 T CA 1.569 63.704 62.100 0.058 0.000 1.141 245 T CB -0.152 68.768 68.868 0.087 0.000 0.868 245 T HN 0.885 nan 8.240 nan 0.000 0.444 246 N N -0.662 118.067 118.700 0.049 0.000 3.465 246 N HA 0.078 4.800 4.740 -0.030 0.000 0.244 246 N C -1.628 173.908 175.510 0.044 0.000 1.454 246 N CA -0.689 52.382 53.050 0.035 0.000 0.865 246 N CB 0.200 38.688 38.487 0.001 0.000 1.439 246 N HN 0.101 nan 8.380 nan 0.000 0.480 247 L N 0.813 122.054 121.223 0.031 0.000 2.456 247 L HA 0.464 4.785 4.340 -0.030 0.000 0.272 247 L C 1.423 178.294 176.870 0.002 0.000 1.189 247 L CA -0.383 54.472 54.840 0.026 0.000 0.846 247 L CB 0.322 42.386 42.059 0.009 0.000 1.111 247 L HN 0.786 nan 8.230 nan 0.000 0.475 248 A N 2.880 125.705 122.820 0.008 0.000 2.327 248 A HA 0.567 4.869 4.320 -0.030 0.000 0.255 248 A C 0.441 178.009 177.584 -0.026 0.000 1.099 248 A CA -0.114 51.918 52.037 -0.008 0.000 0.801 248 A CB 0.287 19.290 19.000 0.005 0.000 1.062 248 A HN 0.844 nan 8.150 nan 0.000 0.496 249 A N -0.470 122.328 122.820 -0.035 0.000 2.580 249 A HA 0.441 4.742 4.320 -0.030 0.000 0.244 249 A C 1.624 179.192 177.584 -0.026 0.000 1.045 249 A CA 0.997 53.013 52.037 -0.035 0.000 0.761 249 A CB -1.196 17.784 19.000 -0.032 0.000 0.962 249 A HN 2.759 nan 8.150 nan 0.000 0.512 250 G N 1.669 110.453 108.800 -0.026 0.000 2.179 250 G HA2 -0.241 3.701 3.960 -0.030 0.000 0.260 250 G HA3 -0.241 3.701 3.960 -0.030 0.000 0.260 250 G C 0.647 175.534 174.900 -0.020 0.000 0.977 250 G CA 0.391 45.478 45.100 -0.021 0.000 0.641 250 G HN 0.653 nan 8.290 nan 0.000 0.533 251 I N 0.603 121.159 120.570 -0.022 0.000 2.585 251 I HA 0.167 4.319 4.170 -0.030 0.000 0.254 251 I C 1.611 177.713 176.117 -0.026 0.000 1.129 251 I CA 1.498 62.783 61.300 -0.024 0.000 1.455 251 I CB -0.394 37.592 38.000 -0.023 0.000 1.111 251 I HN 0.346 nan 8.210 nan 0.000 0.433 252 S N 0.866 116.552 115.700 -0.023 0.000 2.509 252 S HA 0.403 4.855 4.470 -0.030 0.000 0.297 252 S C -1.720 172.868 174.600 -0.020 0.000 1.118 252 S CA -1.224 56.963 58.200 -0.021 0.000 1.074 252 S CB 1.753 64.942 63.200 -0.017 0.000 1.038 252 S HN -0.120 nan 8.310 nan 0.000 0.498 253 P HA 0.152 nan 4.420 nan 0.000 0.224 253 P C 0.096 177.387 177.300 -0.015 0.000 1.157 253 P CA 0.610 63.700 63.100 -0.016 0.000 0.799 253 P CB 0.195 31.886 31.700 -0.015 0.000 0.809 254 T N 1.570 116.115 114.554 -0.015 0.000 3.368 254 T HA 0.313 4.645 4.350 -0.030 0.000 0.321 254 T C -2.493 172.199 174.700 -0.014 0.000 1.830 254 T CA -1.374 60.718 62.100 -0.013 0.000 1.494 254 T CB -0.280 68.581 68.868 -0.011 0.000 1.045 254 T HN -0.033 nan 8.240 nan 0.000 0.729 255 P HA 0.143 nan 4.420 nan 0.000 0.265 255 P C -0.050 177.240 177.300 -0.015 0.000 1.193 255 P CA -0.299 62.789 63.100 -0.019 0.000 0.765 255 P CB 0.575 32.260 31.700 -0.025 0.000 0.823 256 L N 1.703 122.917 121.223 -0.015 0.000 2.452 256 L HA 0.176 4.498 4.340 -0.030 0.000 0.267 256 L C 1.141 178.007 176.870 -0.006 0.000 1.188 256 L CA -0.237 54.596 54.840 -0.011 0.000 0.821 256 L CB 0.403 42.455 42.059 -0.012 0.000 1.102 256 L HN 0.495 nan 8.230 nan 0.000 0.470 257 S N -0.746 114.954 115.700 0.000 0.000 2.632 257 S HA 0.043 4.495 4.470 -0.030 0.000 0.267 257 S C 0.904 175.529 174.600 0.042 0.000 1.276 257 S CA -0.483 57.729 58.200 0.020 0.000 0.998 257 S CB 1.021 64.230 63.200 0.016 0.000 0.953 257 S HN 0.697 nan 8.310 nan 0.000 0.547 258 H N 1.890 120.934 119.070 -0.043 0.000 2.353 258 H HA -0.096 4.442 4.556 -0.031 0.000 0.298 258 H C 2.099 177.408 175.328 -0.031 0.000 1.103 258 H CA 2.452 58.474 56.048 -0.044 0.000 1.293 258 H CB -0.840 28.897 29.762 -0.041 0.000 1.372 258 H HN 0.788 nan 8.280 nan 0.000 0.501 259 A N 0.715 123.477 122.820 -0.096 0.000 1.902 259 A HA -0.193 4.108 4.320 -0.030 0.000 0.217 259 A C 2.286 179.800 177.584 -0.117 0.000 1.181 259 A CA 1.810 53.761 52.037 -0.144 0.000 0.623 259 A CB -0.452 18.511 19.000 -0.063 0.000 0.818 259 A HN 0.709 nan 8.150 nan 0.000 0.443 260 E N -0.355 119.804 120.200 -0.067 0.000 2.077 260 E HA -0.119 4.213 4.350 -0.030 0.000 0.193 260 E C 1.988 178.552 176.600 -0.060 0.000 0.989 260 E CA 1.201 57.570 56.400 -0.051 0.000 0.800 260 E CB -0.385 29.297 29.700 -0.029 0.000 0.746 260 E HN 0.373 nan 8.360 nan 0.000 0.452 261 V N 1.967 121.844 119.914 -0.062 0.000 2.287 261 V HA -0.280 3.821 4.120 -0.030 0.000 0.248 261 V C 2.315 178.358 176.094 -0.084 0.000 1.053 261 V CA 1.669 63.936 62.300 -0.054 0.000 1.027 261 V CB -0.419 31.389 31.823 -0.025 0.000 0.646 261 V HN 0.282 nan 8.190 nan 0.000 0.447 262 I N -0.330 120.148 120.570 -0.154 0.000 2.264 262 I HA -0.284 3.868 4.170 -0.030 0.000 0.248 262 I C 2.565 178.623 176.117 -0.097 0.000 1.111 262 I CA 1.976 63.188 61.300 -0.147 0.000 1.382 262 I CB -0.378 37.491 38.000 -0.218 0.000 1.060 262 I HN 0.452 nan 8.210 nan 0.000 0.418 263 E N 1.120 121.267 120.200 -0.088 0.000 2.072 263 E HA -0.196 4.136 4.350 -0.030 0.000 0.190 263 E C 2.323 178.890 176.600 -0.056 0.000 0.982 263 E CA 1.120 57.482 56.400 -0.065 0.000 0.803 263 E CB -0.002 29.665 29.700 -0.055 0.000 0.755 263 E HN 0.458 nan 8.360 nan 0.000 0.453 264 A N 0.757 123.546 122.820 -0.052 0.000 1.940 264 A HA -0.137 4.165 4.320 -0.030 0.000 0.219 264 A C 2.371 179.920 177.584 -0.058 0.000 1.176 264 A CA 1.805 53.816 52.037 -0.045 0.000 0.631 264 A CB -1.196 17.784 19.000 -0.033 0.000 0.814 264 A HN 0.451 nan 8.150 nan 0.000 0.446 265 G N -1.056 107.705 108.800 -0.065 0.000 2.418 265 G HA2 -0.224 3.718 3.960 -0.030 0.000 0.217 265 G HA3 -0.224 3.718 3.960 -0.030 0.000 0.217 265 G C 1.606 176.451 174.900 -0.091 0.000 1.158 265 G CA 0.966 46.017 45.100 -0.082 0.000 0.771 265 G HN 0.638 nan 8.290 nan 0.000 0.545 266 Q N 0.090 119.847 119.800 -0.072 0.000 2.084 266 Q HA 0.011 4.333 4.340 -0.030 0.000 0.202 266 Q C 2.980 178.941 176.000 -0.064 0.000 0.978 266 Q CA 1.185 56.950 55.803 -0.064 0.000 0.844 266 Q CB -0.235 28.473 28.738 -0.050 0.000 0.898 266 Q HN 0.485 nan 8.270 nan 0.000 0.426 267 A N 0.783 123.568 122.820 -0.059 0.000 2.015 267 A HA -0.031 4.271 4.320 -0.030 0.000 0.219 267 A C 2.179 179.725 177.584 -0.064 0.000 1.163 267 A CA 1.364 53.370 52.037 -0.052 0.000 0.646 267 A CB -0.461 18.514 19.000 -0.041 0.000 0.806 267 A HN 0.378 nan 8.150 nan 0.000 0.448 268 A N -0.485 122.282 122.820 -0.089 0.000 2.067 268 A HA 0.276 4.578 4.320 -0.030 0.000 0.217 268 A C 2.303 179.804 177.584 -0.139 0.000 1.156 268 A CA 1.397 53.364 52.037 -0.117 0.000 0.683 268 A CB -1.224 17.681 19.000 -0.158 0.000 0.808 268 A HN 0.717 nan 8.150 nan 0.000 0.455 269 G N 1.498 110.220 108.800 -0.129 0.000 2.703 269 G HA2 -0.329 3.613 3.960 -0.030 0.000 0.222 269 G HA3 -0.329 3.613 3.960 -0.030 0.000 0.222 269 G C 0.161 175.012 174.900 -0.081 0.000 1.183 269 G CA 1.509 46.540 45.100 -0.115 0.000 0.775 269 G HN 0.550 nan 8.290 nan 0.000 0.615 270 P HA -0.162 nan 4.420 nan 0.000 0.214 270 P C 1.788 179.071 177.300 -0.029 0.000 1.163 270 P CA 1.622 64.703 63.100 -0.032 0.000 0.883 270 P CB -0.217 31.468 31.700 -0.025 0.000 0.788 271 R N -0.265 120.211 120.500 -0.041 0.000 2.097 271 R HA -0.167 4.155 4.340 -0.030 0.000 0.236 271 R C 2.385 178.671 176.300 -0.023 0.000 1.135 271 R CA 1.705 57.788 56.100 -0.029 0.000 0.934 271 R CB -0.971 29.306 30.300 -0.039 0.000 0.846 271 R HN -0.021 nan 8.270 nan 0.000 0.431 272 I N 1.347 121.871 120.570 -0.077 0.000 2.145 272 I HA -0.305 3.847 4.170 -0.030 0.000 0.244 272 I C 2.410 178.560 176.117 0.057 0.000 1.075 272 I CA 2.079 63.323 61.300 -0.093 0.000 1.332 272 I CB -0.509 37.249 38.000 -0.403 0.000 1.033 272 I HN 0.385 nan 8.210 nan 0.000 0.410 273 S N -0.198 115.520 115.700 0.031 0.000 2.461 273 S HA 0.084 4.536 4.470 -0.030 0.000 0.228 273 S C 2.097 176.737 174.600 0.066 0.000 1.005 273 S CA 0.491 58.739 58.200 0.079 0.000 0.942 273 S CB -0.555 62.676 63.200 0.051 0.000 0.776 273 S HN 0.378 nan 8.310 nan 0.000 0.514 274 A N 1.892 124.738 122.820 0.043 0.000 1.929 274 A HA 0.207 4.509 4.320 -0.030 0.000 0.216 274 A C 2.115 179.729 177.584 0.050 0.000 1.176 274 A CA 1.112 53.170 52.037 0.036 0.000 0.628 274 A CB -0.771 18.242 19.000 0.022 0.000 0.816 274 A HN 0.467 nan 8.150 nan 0.000 0.444 275 L N 0.024 121.287 121.223 0.067 0.000 1.989 275 L HA -0.158 4.164 4.340 -0.030 0.000 0.211 275 L C 2.316 179.236 176.870 0.083 0.000 1.071 275 L CA 1.858 56.746 54.840 0.079 0.000 0.749 275 L CB -0.459 41.668 42.059 0.112 0.000 0.890 275 L HN 0.407 nan 8.230 nan 0.000 0.431 276 L N -0.800 120.497 121.223 0.123 0.000 2.046 276 L HA -0.190 4.132 4.340 -0.030 0.000 0.208 276 L C 2.708 179.607 176.870 0.048 0.000 1.077 276 L CA 1.189 56.079 54.840 0.083 0.000 0.747 276 L CB -1.004 41.119 42.059 0.108 0.000 0.896 276 L HN 0.414 nan 8.230 nan 0.000 0.432 277 A N -0.045 122.806 122.820 0.051 0.000 1.917 277 A HA -0.257 4.045 4.320 -0.030 0.000 0.219 277 A C 1.938 179.534 177.584 0.020 0.000 1.182 277 A CA 2.175 54.231 52.037 0.031 0.000 0.633 277 A CB -0.517 18.501 19.000 0.030 0.000 0.819 277 A HN 0.391 nan 8.150 nan 0.000 0.448 278 D N -0.273 120.141 120.400 0.024 0.000 2.123 278 D HA -0.053 4.569 4.640 -0.030 0.000 0.200 278 D C 1.915 178.221 176.300 0.011 0.000 0.976 278 D CA 0.947 54.957 54.000 0.016 0.000 0.831 278 D CB -0.296 40.516 40.800 0.019 0.000 0.974 278 D HN 0.513 nan 8.370 nan 0.000 0.469 279 I N 1.409 121.986 120.570 0.011 0.000 2.226 279 I HA -0.258 3.894 4.170 -0.030 0.000 0.245 279 I C 2.477 178.591 176.117 -0.005 0.000 1.100 279 I CA 0.918 62.218 61.300 -0.000 0.000 1.374 279 I CB -0.181 37.814 38.000 -0.007 0.000 1.057 279 I HN -0.087 nan 8.210 nan 0.000 0.413 280 A N 0.876 123.694 122.820 -0.002 0.000 1.978 280 A HA -0.240 4.062 4.320 -0.030 0.000 0.220 280 A C 2.193 179.772 177.584 -0.008 0.000 1.170 280 A CA 1.726 53.760 52.037 -0.006 0.000 0.636 280 A CB -0.449 18.550 19.000 -0.002 0.000 0.810 280 A HN 0.413 nan 8.150 nan 0.000 0.448 281 K N -1.554 118.843 120.400 -0.006 0.000 2.418 281 K HA 0.068 4.370 4.320 -0.030 0.000 0.195 281 K C -0.018 176.578 176.600 -0.007 0.000 1.035 281 K CA 0.100 56.381 56.287 -0.010 0.000 1.003 281 K CB 0.118 32.613 32.500 -0.008 0.000 0.793 281 K HN 0.286 nan 8.250 nan 0.000 0.494 282 R N 0.000 120.497 120.500 -0.005 0.000 2.786 282 R HA 0.000 4.322 4.340 -0.030 0.000 0.208 282 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 282 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 282 R HN 0.000 nan 8.270 nan 0.000 0.535