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 1xs4_1_A DATA FIRST_RESID 2 DATA SEQUENCE RLCDRDIEAW LDEGRLSINP RPPVERINGA TVDVRLGNKF RTFRGHTAAF DATA SEQUENCE IDLSGPKDEV SAALDRVXSD EIVLDEGEAF YLHPGELALA VTLESVTLPA DATA SEQUENCE DLVGWLDGRS SLARLGLXVH VTAHRIDPGW SGCIVLAFYN SGKLPLALRP DATA SEQUENCE GXLIGALSFE PLSGPAVRPY NRREDAKYRN QQGAVASRID KD 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.292 176.300 -0.014 0.000 0.893 2 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 2 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 3 L N 2.328 123.528 121.223 -0.038 0.000 2.455 3 L HA 0.168 4.510 4.340 0.003 0.000 0.272 3 L C 1.392 178.260 176.870 -0.004 0.000 1.174 3 L CA -0.444 54.357 54.840 -0.065 0.000 0.869 3 L CB 0.079 42.019 42.059 -0.199 0.000 1.130 3 L HN 0.741 nan 8.230 nan 0.000 0.474 4 C N 0.606 119.911 119.300 0.007 0.000 2.633 4 C HA 0.161 4.623 4.460 0.003 0.000 0.345 4 C C 1.728 176.736 174.990 0.031 0.000 1.384 4 C CA -0.309 58.722 59.018 0.022 0.000 2.418 4 C CB 0.587 28.342 27.740 0.025 0.000 2.425 4 C HN 0.945 nan 8.230 nan 0.000 0.705 5 D N 0.948 121.371 120.400 0.037 0.000 2.133 5 D HA -0.254 4.388 4.640 0.003 0.000 0.195 5 D C 1.877 178.204 176.300 0.045 0.000 0.997 5 D CA 1.935 55.961 54.000 0.043 0.000 0.840 5 D CB -0.568 40.256 40.800 0.040 0.000 0.947 5 D HN 0.723 nan 8.370 nan 0.000 0.452 6 R N 0.537 121.064 120.500 0.045 0.000 2.115 6 R HA -0.065 4.277 4.340 0.003 0.000 0.230 6 R C 1.285 177.631 176.300 0.076 0.000 1.111 6 R CA 1.356 57.487 56.100 0.053 0.000 0.976 6 R CB -0.340 29.988 30.300 0.047 0.000 0.870 6 R HN 0.091 nan 8.270 nan 0.000 0.445 7 D N -0.197 120.250 120.400 0.079 0.000 2.234 7 D HA -0.028 4.614 4.640 0.003 0.000 0.205 7 D C 1.796 178.162 176.300 0.110 0.000 0.962 7 D CA 1.022 55.100 54.000 0.130 0.000 0.855 7 D CB 0.065 40.927 40.800 0.103 0.000 0.951 7 D HN 0.303 nan 8.370 nan 0.000 0.500 8 I N 1.264 121.845 120.570 0.017 0.000 2.226 8 I HA -0.226 3.946 4.170 0.003 0.000 0.245 8 I C 2.207 178.350 176.117 0.043 0.000 1.100 8 I CA 1.103 62.385 61.300 -0.030 0.000 1.374 8 I CB -0.171 37.831 38.000 0.003 0.000 1.057 8 I HN -0.069 nan 8.210 nan 0.000 0.413 9 E N 0.994 121.232 120.200 0.062 0.000 2.077 9 E HA -0.218 4.134 4.350 0.003 0.000 0.193 9 E C 2.360 179.011 176.600 0.086 0.000 0.989 9 E CA 1.315 57.752 56.400 0.061 0.000 0.800 9 E CB -0.229 29.501 29.700 0.050 0.000 0.746 9 E HN 0.533 nan 8.360 nan 0.000 0.452 10 A N 0.641 123.537 122.820 0.128 0.000 1.902 10 A HA -0.169 4.153 4.320 0.003 0.000 0.217 10 A C 1.654 179.323 177.584 0.141 0.000 1.181 10 A CA 1.114 53.225 52.037 0.123 0.000 0.623 10 A CB -0.863 18.226 19.000 0.147 0.000 0.818 10 A HN 0.319 nan 8.150 nan 0.000 0.443 11 W N -0.004 121.262 121.300 -0.056 0.000 2.402 11 W HA 0.020 4.690 4.660 0.016 0.000 0.286 11 W C 2.015 178.481 176.519 -0.090 0.000 1.221 11 W CA 0.940 58.237 57.345 -0.080 0.000 1.257 11 W CB -0.614 28.775 29.460 -0.119 0.000 1.120 11 W HN 0.229 nan 8.180 nan 0.000 0.551 12 L N -0.350 120.947 121.223 0.124 0.000 2.056 12 L HA -0.203 4.139 4.340 0.003 0.000 0.207 12 L C 2.079 178.963 176.870 0.024 0.000 1.078 12 L CA 1.241 56.107 54.840 0.043 0.000 0.749 12 L CB -0.738 41.332 42.059 0.020 0.000 0.901 12 L HN -0.139 nan 8.230 nan 0.000 0.433 13 D N -0.173 120.242 120.400 0.025 0.000 2.117 13 D HA -0.220 4.422 4.640 0.003 0.000 0.197 13 D C 2.030 178.318 176.300 -0.021 0.000 0.987 13 D CA 1.052 55.054 54.000 0.003 0.000 0.829 13 D CB -0.076 40.728 40.800 0.007 0.000 0.961 13 D HN 0.327 nan 8.370 nan 0.000 0.460 14 E N -0.122 120.051 120.200 -0.044 0.000 2.118 14 E HA -0.172 4.180 4.350 0.003 0.000 0.195 14 E C 1.289 177.847 176.600 -0.070 0.000 0.992 14 E CA 1.312 57.658 56.400 -0.089 0.000 0.804 14 E CB 0.021 29.607 29.700 -0.189 0.000 0.741 14 E HN 0.351 nan 8.360 nan 0.000 0.458 15 G N 0.311 109.088 108.800 -0.039 0.000 2.213 15 G HA2 -0.327 3.635 3.960 0.003 0.000 0.236 15 G HA3 -0.327 3.635 3.960 0.003 0.000 0.236 15 G C 1.074 175.964 174.900 -0.017 0.000 0.991 15 G CA 0.424 45.510 45.100 -0.023 0.000 0.629 15 G HN 0.280 nan 8.290 nan 0.000 0.517 16 R N -0.563 119.919 120.500 -0.030 0.000 2.148 16 R HA 0.234 4.576 4.340 0.003 0.000 0.223 16 R C 1.345 177.676 176.300 0.052 0.000 1.088 16 R CA 1.069 57.165 56.100 -0.006 0.000 0.985 16 R CB -0.036 30.238 30.300 -0.043 0.000 0.880 16 R HN 0.487 nan 8.270 nan 0.000 0.451 17 L N 0.224 121.503 121.223 0.093 0.000 2.334 17 L HA 0.344 4.686 4.340 0.003 0.000 0.277 17 L C -0.453 176.420 176.870 0.007 0.000 1.075 17 L CA 0.068 54.944 54.840 0.060 0.000 0.804 17 L CB 1.836 43.928 42.059 0.054 0.000 1.174 17 L HN -0.056 nan 8.230 nan 0.000 0.438 18 S N 5.124 120.819 115.700 -0.008 0.000 2.537 18 S HA 0.720 5.192 4.470 0.003 0.000 0.271 18 S C -1.248 173.362 174.600 0.017 0.000 1.148 18 S CA -0.729 57.470 58.200 -0.001 0.000 0.868 18 S CB 0.972 64.174 63.200 0.004 0.000 1.115 18 S HN 0.616 nan 8.310 nan 0.000 0.461 19 I N 3.645 124.228 120.570 0.022 0.000 2.503 19 I HA 0.381 4.553 4.170 0.003 0.000 0.282 19 I C -1.016 175.123 176.117 0.035 0.000 1.059 19 I CA -0.630 60.698 61.300 0.047 0.000 1.081 19 I CB 1.782 39.820 38.000 0.063 0.000 1.210 19 I HN 0.579 nan 8.210 nan 0.000 0.450 20 N N 7.765 126.485 118.700 0.033 0.000 2.417 20 N HA 0.428 5.170 4.740 0.003 0.000 0.274 20 N C -2.687 172.836 175.510 0.023 0.000 0.987 20 N CA -1.330 51.733 53.050 0.021 0.000 0.912 20 N CB 2.192 40.686 38.487 0.011 0.000 1.177 20 N HN 0.239 nan 8.380 nan 0.000 0.490 21 P HA 0.123 nan 4.420 nan 0.000 0.274 21 P C -0.227 177.088 177.300 0.026 0.000 1.231 21 P CA -0.348 62.764 63.100 0.020 0.000 0.790 21 P CB 1.363 33.074 31.700 0.018 0.000 0.951 22 R N 3.265 123.779 120.500 0.023 0.000 2.316 22 R HA 0.254 4.596 4.340 0.003 0.000 0.314 22 R C -2.009 174.308 176.300 0.030 0.000 1.069 22 R CA -1.350 54.766 56.100 0.027 0.000 0.959 22 R CB -0.517 29.796 30.300 0.021 0.000 0.987 22 R HN 0.353 nan 8.270 nan 0.000 0.446 23 P HA 0.139 nan 4.420 nan 0.000 0.271 23 P C -2.421 174.899 177.300 0.033 0.000 1.218 23 P CA -1.009 62.113 63.100 0.037 0.000 0.780 23 P CB 0.322 32.050 31.700 0.046 0.000 0.901 24 P HA 0.015 nan 4.420 nan 0.000 0.275 24 P C 0.858 178.175 177.300 0.028 0.000 1.270 24 P CA -0.212 62.903 63.100 0.026 0.000 0.791 24 P CB 0.564 32.277 31.700 0.022 0.000 1.089 25 V N 0.006 119.936 119.914 0.025 0.000 2.490 25 V HA -0.211 3.911 4.120 0.003 0.000 0.250 25 V C 2.239 178.349 176.094 0.027 0.000 1.061 25 V CA 1.973 64.288 62.300 0.027 0.000 1.064 25 V CB -1.322 30.515 31.823 0.023 0.000 0.670 25 V HN 0.523 nan 8.190 nan 0.000 0.461 26 E N -0.199 120.015 120.200 0.024 0.000 2.265 26 E HA -0.112 4.240 4.350 0.003 0.000 0.196 26 E C 2.042 178.658 176.600 0.027 0.000 0.996 26 E CA 0.654 57.068 56.400 0.023 0.000 0.832 26 E CB -0.066 29.647 29.700 0.021 0.000 0.756 26 E HN 0.366 nan 8.360 nan 0.000 0.491 27 R N -0.154 120.364 120.500 0.031 0.000 2.393 27 R HA 0.287 4.629 4.340 0.003 0.000 0.244 27 R C -0.147 176.180 176.300 0.044 0.000 0.920 27 R CA 0.057 56.179 56.100 0.036 0.000 1.076 27 R CB 0.584 30.906 30.300 0.037 0.000 1.119 27 R HN 0.164 nan 8.270 nan 0.000 0.524 28 I N 2.308 122.905 120.570 0.044 0.000 2.448 28 I HA 0.191 4.363 4.170 0.003 0.000 0.281 28 I C -0.969 175.174 176.117 0.044 0.000 1.027 28 I CA -0.823 60.508 61.300 0.052 0.000 1.111 28 I CB 1.378 39.410 38.000 0.055 0.000 1.236 28 I HN 0.064 nan 8.210 nan 0.000 0.452 29 N N 3.659 122.384 118.700 0.042 0.000 2.710 29 N HA 0.741 5.483 4.740 0.003 0.000 0.257 29 N C 0.193 175.721 175.510 0.031 0.000 1.327 29 N CA -0.214 52.855 53.050 0.033 0.000 0.861 29 N CB 1.503 40.006 38.487 0.027 0.000 1.532 29 N HN 0.596 nan 8.380 nan 0.000 0.499 30 G N 0.625 109.440 108.800 0.025 0.000 2.815 30 G HA2 -0.163 3.799 3.960 0.003 0.000 0.326 30 G HA3 -0.163 3.799 3.960 0.003 0.000 0.326 30 G C 0.456 175.369 174.900 0.023 0.000 1.191 30 G CA 1.465 46.577 45.100 0.020 0.000 0.965 30 G HN 1.781 nan 8.290 nan 0.000 0.564 31 A N 0.106 122.938 122.820 0.022 0.000 2.592 31 A HA 0.712 5.034 4.320 0.003 0.000 0.290 31 A C 0.479 178.083 177.584 0.034 0.000 0.998 31 A CA 1.513 53.565 52.037 0.026 0.000 0.983 31 A CB 0.147 19.152 19.000 0.008 0.000 1.240 31 A HN 2.109 nan 8.150 nan 0.000 0.535 32 T N -3.076 111.503 114.554 0.042 0.000 2.883 32 T HA 0.664 5.016 4.350 0.003 0.000 0.301 32 T C -1.031 173.715 174.700 0.077 0.000 1.158 32 T CA -0.697 61.426 62.100 0.039 0.000 1.007 32 T CB 1.812 70.683 68.868 0.006 0.000 1.186 32 T HN 0.278 nan 8.240 nan 0.000 0.499 33 V N 2.046 122.017 119.914 0.096 0.000 2.409 33 V HA 0.381 4.503 4.120 0.003 0.000 0.291 33 V C -0.441 175.693 176.094 0.066 0.000 1.020 33 V CA -0.910 61.457 62.300 0.111 0.000 0.848 33 V CB 1.508 33.451 31.823 0.200 0.000 0.990 33 V HN 0.934 nan 8.190 nan 0.000 0.430 34 D N 3.238 123.670 120.400 0.054 0.000 2.414 34 D HA 0.335 4.977 4.640 0.003 0.000 0.242 34 D C 0.111 176.439 176.300 0.047 0.000 1.129 34 D CA 0.281 54.307 54.000 0.043 0.000 0.885 34 D CB 2.045 42.868 40.800 0.038 0.000 1.198 34 D HN 0.487 nan 8.370 nan 0.000 0.437 35 V N 0.075 120.014 119.914 0.040 0.000 3.019 35 V HA 0.720 4.842 4.120 0.003 0.000 0.317 35 V C 0.026 176.144 176.094 0.040 0.000 1.094 35 V CA -0.996 61.328 62.300 0.039 0.000 1.000 35 V CB 2.082 33.922 31.823 0.029 0.000 1.060 35 V HN 0.330 nan 8.190 nan 0.000 0.443 36 R N 0.901 121.423 120.500 0.036 0.000 2.856 36 R HA 0.766 5.108 4.340 0.003 0.000 0.258 36 R C -1.061 175.262 176.300 0.038 0.000 1.066 36 R CA -0.867 55.257 56.100 0.040 0.000 1.045 36 R CB 1.633 31.954 30.300 0.034 0.000 1.178 36 R HN 0.797 nan 8.270 nan 0.000 0.499 37 L N 0.603 121.858 121.223 0.054 0.000 2.312 37 L HA 0.533 4.875 4.340 0.003 0.000 0.281 37 L C 0.189 177.067 176.870 0.013 0.000 1.070 37 L CA 0.379 55.252 54.840 0.055 0.000 0.805 37 L CB 1.393 43.530 42.059 0.130 0.000 1.174 37 L HN 0.704 nan 8.230 nan 0.000 0.434 38 G N 2.014 110.774 108.800 -0.067 0.000 2.510 38 G HA2 0.093 4.055 3.960 0.003 0.000 0.280 38 G HA3 0.093 4.055 3.960 0.003 0.000 0.280 38 G C 0.056 174.900 174.900 -0.094 0.000 1.386 38 G CA -0.279 44.769 45.100 -0.088 0.000 1.047 38 G HN 0.666 nan 8.290 nan 0.000 0.527 39 N N -1.063 117.594 118.700 -0.071 0.000 2.234 39 N HA 0.149 4.891 4.740 0.003 0.000 0.227 39 N C -0.336 175.202 175.510 0.046 0.000 1.151 39 N CA -0.000 53.087 53.050 0.062 0.000 0.865 39 N CB 0.135 38.675 38.487 0.088 0.000 1.066 39 N HN 0.340 nan 8.380 nan 0.000 0.515 40 K N -0.118 120.137 120.400 -0.243 0.000 2.316 40 K HA 0.462 4.784 4.320 0.003 0.000 0.251 40 K C -1.280 175.017 176.600 -0.505 0.000 0.934 40 K CA -0.493 55.697 56.287 -0.162 0.000 0.802 40 K CB 1.768 34.199 32.500 -0.114 0.000 1.171 40 K HN -0.153 nan 8.250 nan 0.000 0.426 41 F N 0.260 120.177 119.950 -0.055 0.000 2.645 41 F HA 0.543 5.073 4.527 0.004 0.000 0.310 41 F C -0.286 175.478 175.800 -0.061 0.000 1.102 41 F CA -0.901 57.023 58.000 -0.126 0.000 0.952 41 F CB 2.150 41.006 39.000 -0.239 0.000 1.326 41 F HN 0.154 nan 8.300 nan 0.000 0.456 42 R N 0.191 120.754 120.500 0.105 0.000 2.651 42 R HA 0.694 5.036 4.340 0.003 0.000 0.278 42 R C -1.112 175.188 176.300 0.000 0.000 1.010 42 R CA -0.742 55.366 56.100 0.014 0.000 0.896 42 R CB 2.693 32.924 30.300 -0.114 0.000 1.211 42 R HN 0.868 nan 8.270 nan 0.000 0.456 43 T N -1.225 113.320 114.554 -0.015 0.000 2.883 43 T HA 0.655 5.007 4.350 0.003 0.000 0.284 43 T C -0.505 174.043 174.700 -0.254 0.000 1.041 43 T CA -0.641 61.466 62.100 0.011 0.000 1.007 43 T CB 1.002 70.008 68.868 0.231 0.000 1.220 43 T HN 0.207 nan 8.240 nan 0.000 0.552 44 F N -0.032 120.005 119.950 0.144 0.000 2.480 44 F HA 0.635 5.164 4.527 0.003 0.000 0.329 44 F C 0.874 176.734 175.800 0.100 0.000 1.091 44 F CA -1.140 56.923 58.000 0.105 0.000 0.972 44 F CB 1.871 40.934 39.000 0.103 0.000 1.150 44 F HN 0.341 nan 8.300 nan 0.000 0.467 45 R N 1.003 121.629 120.500 0.209 0.000 2.505 45 R HA 0.276 4.618 4.340 0.003 0.000 0.284 45 R C 1.127 177.452 176.300 0.042 0.000 1.324 45 R CA -0.286 55.887 56.100 0.121 0.000 1.432 45 R CB 0.826 31.128 30.300 0.003 0.000 1.107 45 R HN 0.982 nan 8.270 nan 0.000 0.587 46 G N 1.293 110.177 108.800 0.141 0.000 2.509 46 G HA2 -0.261 3.701 3.960 0.003 0.000 0.218 46 G HA3 -0.261 3.701 3.960 0.003 0.000 0.218 46 G C 1.145 176.085 174.900 0.066 0.000 1.124 46 G CA 0.337 45.500 45.100 0.105 0.000 0.776 46 G HN 0.696 nan 8.290 nan 0.000 0.547 47 H N 0.419 119.537 119.070 0.080 0.000 2.559 47 H HA -0.012 4.546 4.556 0.003 0.000 0.273 47 H C 1.723 177.086 175.328 0.058 0.000 1.000 47 H CA 1.486 57.572 56.048 0.063 0.000 1.195 47 H CB -0.456 29.338 29.762 0.054 0.000 1.368 47 H HN 0.367 nan 8.280 nan 0.000 0.592 48 T N -2.546 111.807 114.554 -0.334 0.000 3.060 48 T HA 0.579 4.931 4.350 0.003 0.000 0.249 48 T C 0.751 175.416 174.700 -0.057 0.000 1.079 48 T CA 0.073 62.059 62.100 -0.190 0.000 1.013 48 T CB 0.283 69.002 68.868 -0.248 0.000 0.975 48 T HN 0.529 nan 8.240 nan 0.000 0.518 49 A N -0.256 122.551 122.820 -0.021 0.000 2.587 49 A HA 0.902 5.224 4.320 0.003 0.000 0.293 49 A C 1.005 178.634 177.584 0.075 0.000 1.087 49 A CA -0.364 51.681 52.037 0.012 0.000 0.692 49 A CB 0.778 19.760 19.000 -0.029 0.000 1.291 49 A HN 0.269 nan 8.150 nan 0.000 0.407 50 A N 0.217 123.120 122.820 0.137 0.000 1.935 50 A HA 0.586 4.908 4.320 0.003 0.000 0.214 50 A C 0.472 178.278 177.584 0.369 0.000 1.178 50 A CA 1.674 53.861 52.037 0.249 0.000 0.640 50 A CB -0.406 18.794 19.000 0.333 0.000 0.825 50 A HN 1.906 nan 8.150 nan 0.000 0.447 51 F N -4.151 115.811 119.950 0.019 0.000 2.900 51 F HA 0.672 5.201 4.527 0.003 0.000 0.321 51 F C -1.586 174.227 175.800 0.023 0.000 1.160 51 F CA -1.537 56.474 58.000 0.018 0.000 0.890 51 F CB 0.789 39.797 39.000 0.013 0.000 1.334 51 F HN -0.169 nan 8.300 nan 0.000 0.459 52 I N 1.789 122.299 120.570 -0.101 0.000 2.418 52 I HA 0.238 4.410 4.170 0.003 0.000 0.287 52 I C -1.172 174.895 176.117 -0.083 0.000 1.008 52 I CA -0.555 60.616 61.300 -0.214 0.000 1.104 52 I CB 1.560 39.534 38.000 -0.044 0.000 1.264 52 I HN 0.514 nan 8.210 nan 0.000 0.438 53 D N 7.079 127.351 120.400 -0.213 0.000 2.374 53 D HA 0.175 4.817 4.640 0.003 0.000 0.240 53 D C 1.080 177.399 176.300 0.032 0.000 1.229 53 D CA 0.060 54.086 54.000 0.042 0.000 0.895 53 D CB 1.031 41.852 40.800 0.036 0.000 1.046 53 D HN 0.484 nan 8.370 nan 0.000 0.498 54 L N 2.277 123.540 121.223 0.067 0.000 2.079 54 L HA -0.170 4.172 4.340 0.003 0.000 0.210 54 L C 1.411 178.304 176.870 0.039 0.000 1.081 54 L CA 1.035 55.904 54.840 0.049 0.000 0.752 54 L CB -0.286 41.806 42.059 0.056 0.000 0.896 54 L HN 0.374 nan 8.230 nan 0.000 0.433 55 S N -1.099 114.628 115.700 0.045 0.000 2.327 55 S HA 0.501 4.973 4.470 0.003 0.000 0.203 55 S C -0.003 174.619 174.600 0.037 0.000 1.326 55 S CA -0.483 57.738 58.200 0.035 0.000 1.248 55 S CB 0.570 63.790 63.200 0.033 0.000 1.199 55 S HN 0.167 nan 8.310 nan 0.000 0.422 56 G N 1.518 110.337 108.800 0.032 0.000 2.705 56 G HA2 0.730 4.692 3.960 0.003 0.000 0.299 56 G HA3 0.730 4.692 3.960 0.003 0.000 0.299 56 G C -3.002 171.905 174.900 0.012 0.000 1.315 56 G CA -2.170 42.948 45.100 0.030 0.000 1.045 56 G HN 0.361 nan 8.290 nan 0.000 0.517 57 P HA 0.096 nan 4.420 nan 0.000 0.262 57 P C 0.707 178.003 177.300 -0.007 0.000 1.182 57 P CA -0.073 63.028 63.100 0.003 0.000 0.761 57 P CB 1.128 32.831 31.700 0.005 0.000 0.795 58 K N 2.714 123.110 120.400 -0.006 0.000 2.063 58 K HA -0.234 4.088 4.320 0.003 0.000 0.208 58 K C 0.713 177.304 176.600 -0.015 0.000 1.048 58 K CA 2.165 58.446 56.287 -0.010 0.000 0.928 58 K CB -0.236 32.258 32.500 -0.010 0.000 0.713 58 K HN 0.351 nan 8.250 nan 0.000 0.442 59 D N 0.235 120.627 120.400 -0.013 0.000 2.144 59 D HA -0.120 4.522 4.640 0.003 0.000 0.200 59 D C 1.541 177.829 176.300 -0.021 0.000 0.978 59 D CA 1.235 55.226 54.000 -0.015 0.000 0.833 59 D CB 0.058 40.852 40.800 -0.010 0.000 0.961 59 D HN 0.374 nan 8.370 nan 0.000 0.470 60 E N -0.129 120.055 120.200 -0.026 0.000 2.208 60 E HA -0.072 4.280 4.350 0.003 0.000 0.193 60 E C 1.774 178.334 176.600 -0.066 0.000 0.988 60 E CA 0.320 56.695 56.400 -0.042 0.000 0.828 60 E CB 0.307 29.982 29.700 -0.042 0.000 0.763 60 E HN 0.124 nan 8.360 nan 0.000 0.478 61 V N -0.214 119.667 119.914 -0.055 0.000 2.725 61 V HA -0.122 4.000 4.120 0.003 0.000 0.247 61 V C 2.161 178.233 176.094 -0.038 0.000 1.058 61 V CA 1.281 63.545 62.300 -0.060 0.000 1.080 61 V CB 0.137 31.936 31.823 -0.041 0.000 0.713 61 V HN 0.184 nan 8.190 nan 0.000 0.465 62 S N -0.016 115.668 115.700 -0.026 0.000 2.383 62 S HA -0.100 4.372 4.470 0.003 0.000 0.227 62 S C 2.144 176.733 174.600 -0.019 0.000 1.026 62 S CA 1.432 59.622 58.200 -0.016 0.000 0.981 62 S CB -0.177 63.015 63.200 -0.014 0.000 0.818 62 S HN 0.600 nan 8.310 nan 0.000 0.472 63 A N 1.153 123.957 122.820 -0.027 0.000 1.898 63 A HA 0.246 4.568 4.320 0.003 0.000 0.216 63 A C 2.382 179.946 177.584 -0.034 0.000 1.181 63 A CA 1.650 53.671 52.037 -0.026 0.000 0.620 63 A CB -1.213 17.771 19.000 -0.027 0.000 0.819 63 A HN 0.624 nan 8.150 nan 0.000 0.442 64 A N -0.216 122.572 122.820 -0.052 0.000 1.902 64 A HA -0.019 4.303 4.320 0.003 0.000 0.217 64 A C 2.166 179.731 177.584 -0.031 0.000 1.181 64 A CA 1.445 53.443 52.037 -0.065 0.000 0.623 64 A CB -0.617 18.308 19.000 -0.125 0.000 0.818 64 A HN 0.459 nan 8.150 nan 0.000 0.443 65 L N -0.432 120.782 121.223 -0.015 0.000 2.046 65 L HA -0.202 4.140 4.340 0.003 0.000 0.208 65 L C 1.999 178.875 176.870 0.010 0.000 1.077 65 L CA 1.468 56.317 54.840 0.016 0.000 0.747 65 L CB -0.624 41.449 42.059 0.025 0.000 0.896 65 L HN 0.307 nan 8.230 nan 0.000 0.432 66 D N -0.364 120.034 120.400 -0.003 0.000 2.178 66 D HA -0.140 4.502 4.640 0.003 0.000 0.201 66 D C 2.346 178.639 176.300 -0.011 0.000 0.980 66 D CA 0.967 54.964 54.000 -0.006 0.000 0.842 66 D CB -0.025 40.771 40.800 -0.006 0.000 0.948 66 D HN 0.239 nan 8.370 nan 0.000 0.472 67 R N 0.340 120.830 120.500 -0.017 0.000 2.075 67 R HA 0.009 4.351 4.340 0.003 0.000 0.226 67 R C 1.272 177.551 176.300 -0.036 0.000 1.114 67 R CA 0.305 56.387 56.100 -0.030 0.000 0.972 67 R CB 0.146 30.422 30.300 -0.040 0.000 0.869 67 R HN 0.152 nan 8.270 nan 0.000 0.437 71 D N 0.930 121.340 120.400 0.017 0.000 2.414 71 D HA 0.380 5.022 4.640 0.003 0.000 0.251 71 D C 0.015 176.336 176.300 0.035 0.000 1.252 71 D CA -0.133 53.879 54.000 0.019 0.000 0.999 71 D CB 0.469 41.284 40.800 0.025 0.000 1.093 71 D HN 0.669 nan 8.370 nan 0.000 0.515 72 E N 0.206 120.428 120.200 0.037 0.000 2.360 72 E HA 0.194 4.546 4.350 0.003 0.000 0.269 72 E C -0.669 175.987 176.600 0.094 0.000 1.022 72 E CA -0.192 56.242 56.400 0.055 0.000 0.887 72 E CB 0.473 30.194 29.700 0.035 0.000 0.990 72 E HN 0.271 nan 8.360 nan 0.000 0.426 73 I N 4.685 125.348 120.570 0.155 0.000 2.336 73 I HA 0.165 4.337 4.170 0.003 0.000 0.292 73 I C -0.777 175.481 176.117 0.236 0.000 0.991 73 I CA -0.749 60.670 61.300 0.199 0.000 1.227 73 I CB 1.543 39.708 38.000 0.275 0.000 1.366 73 I HN 0.251 nan 8.210 nan 0.000 0.466 74 V N 7.577 127.593 119.914 0.170 0.000 2.350 74 V HA 0.343 4.465 4.120 0.003 0.000 0.285 74 V C 0.152 176.335 176.094 0.148 0.000 1.014 74 V CA -0.662 61.734 62.300 0.159 0.000 0.831 74 V CB 1.248 33.129 31.823 0.096 0.000 1.000 74 V HN 0.485 nan 8.190 nan 0.000 0.433 75 L N 4.269 125.601 121.223 0.182 0.000 2.416 75 L HA 0.352 4.694 4.340 0.003 0.000 0.272 75 L C 0.441 177.360 176.870 0.082 0.000 1.161 75 L CA -0.249 54.661 54.840 0.115 0.000 0.845 75 L CB 0.338 42.462 42.059 0.109 0.000 1.119 75 L HN 0.551 nan 8.230 nan 0.000 0.464 76 D N 1.923 122.357 120.400 0.056 0.000 2.414 76 D HA 0.059 4.701 4.640 0.003 0.000 0.251 76 D C 0.211 176.534 176.300 0.037 0.000 1.252 76 D CA -0.363 53.663 54.000 0.044 0.000 0.999 76 D CB 0.537 41.358 40.800 0.036 0.000 1.093 76 D HN 0.393 nan 8.370 nan 0.000 0.515 77 E N -0.025 120.194 120.200 0.031 0.000 2.480 77 E HA 0.193 4.545 4.350 0.003 0.000 0.258 77 E C 0.865 177.479 176.600 0.022 0.000 0.984 77 E CA 0.412 56.828 56.400 0.027 0.000 0.930 77 E CB 0.319 30.033 29.700 0.023 0.000 0.936 77 E HN 0.701 nan 8.360 nan 0.000 0.466 78 G N 3.569 112.381 108.800 0.020 0.000 2.203 78 G HA2 -0.338 3.624 3.960 0.003 0.000 0.263 78 G HA3 -0.338 3.624 3.960 0.003 0.000 0.263 78 G C 0.213 175.117 174.900 0.007 0.000 1.012 78 G CA 0.795 45.903 45.100 0.014 0.000 0.749 78 G HN 0.558 nan 8.290 nan 0.000 0.512 79 E N -0.246 119.956 120.200 0.004 0.000 2.222 79 E HA 0.737 5.088 4.350 0.003 0.000 0.272 79 E C 0.298 176.855 176.600 -0.072 0.000 0.982 79 E CA -0.160 56.232 56.400 -0.013 0.000 0.842 79 E CB 1.290 30.994 29.700 0.007 0.000 1.144 79 E HN 0.631 nan 8.360 nan 0.000 0.397 80 A N 2.648 125.361 122.820 -0.178 0.000 2.356 80 A HA 0.523 4.845 4.320 0.003 0.000 0.323 80 A C -1.512 175.760 177.584 -0.520 0.000 1.119 80 A CA -0.588 51.213 52.037 -0.394 0.000 0.790 80 A CB 0.693 19.295 19.000 -0.663 0.000 1.273 80 A HN 0.616 nan 8.150 nan 0.000 0.452 81 F N 1.465 121.011 119.950 -0.672 0.000 2.405 81 F HA 0.590 5.120 4.527 0.004 0.000 0.355 81 F C -1.115 174.294 175.800 -0.652 0.000 1.121 81 F CA -0.276 57.312 58.000 -0.688 0.000 1.112 81 F CB 0.740 39.095 39.000 -1.075 0.000 1.126 81 F HN 0.508 nan 8.300 nan 0.000 0.481 82 Y N 7.260 127.173 120.300 -0.645 0.000 2.454 82 Y HA 0.351 4.903 4.550 0.004 0.000 0.345 82 Y C -0.422 175.103 175.900 -0.626 0.000 0.970 82 Y CA -0.787 56.990 58.100 -0.539 0.000 1.204 82 Y CB 0.833 38.967 38.460 -0.543 0.000 1.122 82 Y HN 0.442 nan 8.280 nan 0.000 0.514 83 L N 5.831 126.946 121.223 -0.180 0.000 2.282 83 L HA 0.283 4.625 4.340 0.003 0.000 0.287 83 L C -0.300 176.474 176.870 -0.159 0.000 1.075 83 L CA -0.167 54.643 54.840 -0.050 0.000 0.839 83 L CB -0.473 41.607 42.059 0.035 0.000 1.219 83 L HN 0.528 nan 8.230 nan 0.000 0.434 84 H N 5.132 124.210 119.070 0.014 0.000 2.562 84 H HA 0.303 4.861 4.556 0.003 0.000 0.352 84 H C -2.156 173.127 175.328 -0.076 0.000 1.125 84 H CA -2.192 53.841 56.048 -0.025 0.000 1.379 84 H CB 0.567 30.314 29.762 -0.025 0.000 1.464 84 H HN 0.409 nan 8.280 nan 0.000 0.563 85 P HA -0.065 nan 4.420 nan 0.000 0.263 85 P C 0.854 178.103 177.300 -0.085 0.000 1.175 85 P CA 1.414 64.466 63.100 -0.079 0.000 0.761 85 P CB 0.290 31.972 31.700 -0.029 0.000 0.794 86 G N 0.947 109.596 108.800 -0.252 0.000 2.155 86 G HA2 -0.209 3.753 3.960 0.003 0.000 0.257 86 G HA3 -0.209 3.753 3.960 0.003 0.000 0.257 86 G C -0.122 174.812 174.900 0.057 0.000 0.983 86 G CA -0.177 44.886 45.100 -0.061 0.000 0.676 86 G HN 0.528 nan 8.290 nan 0.000 0.528 87 E N -0.438 119.736 120.200 -0.044 0.000 2.158 87 E HA 0.569 4.921 4.350 0.003 0.000 0.271 87 E C -0.157 176.574 176.600 0.218 0.000 0.911 87 E CA -0.945 55.541 56.400 0.144 0.000 0.767 87 E CB 2.043 31.850 29.700 0.179 0.000 1.120 87 E HN 0.298 nan 8.360 nan 0.000 0.405 88 L N 2.194 123.613 121.223 0.327 0.000 2.334 88 L HA 0.660 5.002 4.340 0.003 0.000 0.277 88 L C -0.797 176.386 176.870 0.522 0.000 1.075 88 L CA -0.135 54.941 54.840 0.394 0.000 0.804 88 L CB 1.102 43.277 42.059 0.193 0.000 1.174 88 L HN 0.585 nan 8.230 nan 0.000 0.438 89 A N 5.200 128.318 122.820 0.496 0.000 2.572 89 A HA 0.719 5.041 4.320 0.003 0.000 0.295 89 A C -1.524 176.221 177.584 0.269 0.000 1.072 89 A CA -0.713 51.590 52.037 0.442 0.000 0.691 89 A CB 1.104 20.344 19.000 0.399 0.000 1.291 89 A HN 0.688 nan 8.150 nan 0.000 0.404 90 L N 0.855 122.145 121.223 0.111 0.000 2.343 90 L HA 0.807 5.149 4.340 0.003 0.000 0.275 90 L C 0.567 177.337 176.870 -0.166 0.000 1.056 90 L CA -0.305 54.503 54.840 -0.055 0.000 0.804 90 L CB 1.592 43.604 42.059 -0.080 0.000 1.203 90 L HN 0.993 nan 8.230 nan 0.000 0.440 91 A N 2.268 124.871 122.820 -0.362 0.000 2.583 91 A HA 0.882 5.204 4.320 0.003 0.000 0.299 91 A C -1.523 175.785 177.584 -0.460 0.000 1.258 91 A CA -0.523 51.184 52.037 -0.550 0.000 0.682 91 A CB 1.947 20.632 19.000 -0.526 0.000 1.332 91 A HN 0.396 nan 8.150 nan 0.000 0.485 92 V N -0.093 119.553 119.914 -0.447 0.000 3.087 92 V HA 0.655 4.777 4.120 0.003 0.000 0.306 92 V C -0.112 175.856 176.094 -0.209 0.000 1.187 92 V CA 0.184 62.314 62.300 -0.283 0.000 0.999 92 V CB 2.397 34.093 31.823 -0.213 0.000 1.049 92 V HN 1.552 nan 8.190 nan 0.000 0.431 93 T N 2.792 117.268 114.554 -0.131 0.000 2.913 93 T HA 0.272 4.624 4.350 0.003 0.000 0.297 93 T C 0.943 175.615 174.700 -0.046 0.000 1.029 93 T CA 0.011 62.071 62.100 -0.068 0.000 1.104 93 T CB 1.149 69.996 68.868 -0.035 0.000 0.964 93 T HN 0.672 nan 8.240 nan 0.000 0.532 94 L N 0.630 121.839 121.223 -0.023 0.000 2.046 94 L HA 0.125 4.467 4.340 0.003 0.000 0.208 94 L C 0.841 177.715 176.870 0.006 0.000 1.077 94 L CA 1.699 56.534 54.840 -0.008 0.000 0.747 94 L CB -0.991 41.072 42.059 0.007 0.000 0.896 94 L HN 0.754 nan 8.230 nan 0.000 0.432 95 E N -0.236 119.975 120.200 0.019 0.000 2.338 95 E HA 0.197 4.549 4.350 0.003 0.000 0.272 95 E C -0.146 176.483 176.600 0.050 0.000 1.029 95 E CA 0.106 56.527 56.400 0.036 0.000 0.872 95 E CB 0.876 30.606 29.700 0.050 0.000 1.015 95 E HN 0.111 nan 8.360 nan 0.000 0.417 96 S N 1.889 117.619 115.700 0.049 0.000 2.537 96 S HA 0.400 4.872 4.470 0.003 0.000 0.275 96 S C -0.607 174.047 174.600 0.090 0.000 1.272 96 S CA -0.729 57.510 58.200 0.064 0.000 1.050 96 S CB 0.395 63.608 63.200 0.021 0.000 0.961 96 S HN 0.272 nan 8.310 nan 0.000 0.496 97 V N 4.348 124.356 119.914 0.156 0.000 2.628 97 V HA 0.575 4.697 4.120 0.003 0.000 0.306 97 V C -0.098 176.097 176.094 0.169 0.000 1.045 97 V CA -0.635 61.778 62.300 0.187 0.000 0.905 97 V CB 2.180 34.161 31.823 0.263 0.000 0.997 97 V HN 0.909 nan 8.190 nan 0.000 0.436 98 T N 5.732 120.353 114.554 0.112 0.000 2.881 98 T HA 0.616 4.968 4.350 0.003 0.000 0.291 98 T C -0.653 174.105 174.700 0.097 0.000 0.990 98 T CA -0.312 61.829 62.100 0.068 0.000 0.976 98 T CB 0.825 69.695 68.868 0.003 0.000 0.970 98 T HN 0.358 nan 8.240 nan 0.000 0.438 99 L N 5.512 126.818 121.223 0.138 0.000 2.325 99 L HA 0.588 4.930 4.340 0.003 0.000 0.278 99 L C -1.996 174.941 176.870 0.112 0.000 1.023 99 L CA -2.444 52.473 54.840 0.128 0.000 0.811 99 L CB 1.840 43.990 42.059 0.152 0.000 1.249 99 L HN 0.347 nan 8.230 nan 0.000 0.431 100 P HA 0.128 nan 4.420 nan 0.000 0.279 100 P C 0.076 177.443 177.300 0.112 0.000 1.282 100 P CA -0.435 62.730 63.100 0.107 0.000 0.788 100 P CB 1.000 32.775 31.700 0.125 0.000 1.139 101 A N 0.355 123.230 122.820 0.091 0.000 2.121 101 A HA -0.120 4.202 4.320 0.003 0.000 0.218 101 A C 1.093 178.732 177.584 0.093 0.000 1.154 101 A CA 1.606 53.693 52.037 0.084 0.000 0.679 101 A CB -1.222 17.815 19.000 0.062 0.000 0.795 101 A HN 0.637 nan 8.150 nan 0.000 0.458 102 D N -1.503 118.971 120.400 0.124 0.000 2.525 102 D HA 0.382 5.024 4.640 0.003 0.000 0.229 102 D C -0.306 176.096 176.300 0.170 0.000 1.202 102 D CA -0.218 53.868 54.000 0.143 0.000 0.828 102 D CB -0.013 40.880 40.800 0.155 0.000 1.008 102 D HN 0.187 nan 8.370 nan 0.000 0.493 103 L N 0.087 121.388 121.223 0.130 0.000 2.493 103 L HA 0.531 4.872 4.340 0.003 0.000 0.265 103 L C -1.687 175.199 176.870 0.026 0.000 0.954 103 L CA -1.047 53.842 54.840 0.082 0.000 0.844 103 L CB 2.315 44.431 42.059 0.096 0.000 1.302 103 L HN -0.107 nan 8.230 nan 0.000 0.405 104 V N 3.852 123.748 119.914 -0.029 0.000 2.715 104 V HA 0.966 5.088 4.120 0.003 0.000 0.310 104 V C 0.082 175.997 176.094 -0.298 0.000 1.054 104 V CA 0.185 62.361 62.300 -0.206 0.000 0.928 104 V CB 1.868 33.523 31.823 -0.279 0.000 1.007 104 V HN 0.893 nan 8.190 nan 0.000 0.437 105 G N 4.002 112.478 108.800 -0.541 0.000 2.454 105 G HA2 0.667 4.629 3.960 0.003 0.000 0.329 105 G HA3 0.667 4.629 3.960 0.003 0.000 0.329 105 G C -2.037 172.245 174.900 -1.030 0.000 1.177 105 G CA -0.642 44.090 45.100 -0.613 0.000 0.951 105 G HN 0.723 nan 8.290 nan 0.000 0.485 106 W N 0.594 121.606 121.300 -0.480 0.000 2.900 106 W HA 0.465 5.124 4.660 -0.001 0.000 0.336 106 W C -0.752 175.555 176.519 -0.353 0.000 1.064 106 W CA -0.829 56.234 57.345 -0.469 0.000 1.237 106 W CB 2.171 31.381 29.460 -0.416 0.000 1.391 106 W HN 0.429 nan 8.180 nan 0.000 0.468 107 L N 4.873 126.065 121.223 -0.052 0.000 2.260 107 L HA 0.441 4.783 4.340 0.003 0.000 0.289 107 L C -0.278 176.698 176.870 0.177 0.000 1.057 107 L CA 0.360 55.202 54.840 0.002 0.000 0.811 107 L CB -0.030 41.989 42.059 -0.066 0.000 1.184 107 L HN 0.288 nan 8.230 nan 0.000 0.429 108 D N 3.341 123.811 120.400 0.116 0.000 2.277 108 D HA 0.458 5.100 4.640 0.003 0.000 0.250 108 D C 0.247 176.617 176.300 0.118 0.000 1.032 108 D CA -0.021 54.056 54.000 0.129 0.000 0.947 108 D CB 1.841 42.682 40.800 0.068 0.000 1.159 108 D HN 0.701 nan 8.370 nan 0.000 0.460 109 G N 0.314 109.183 108.800 0.114 0.000 2.666 109 G HA2 0.429 4.391 3.960 0.003 0.000 0.207 109 G HA3 0.429 4.391 3.960 0.003 0.000 0.207 109 G C -0.292 174.643 174.900 0.058 0.000 1.481 109 G CA -0.329 44.825 45.100 0.089 0.000 1.071 109 G HN 0.348 nan 8.290 nan 0.000 0.572 110 R N -1.241 119.286 120.500 0.045 0.000 2.673 110 R HA 0.405 4.747 4.340 0.003 0.000 0.281 110 R C 0.746 177.056 176.300 0.017 0.000 0.991 110 R CA -0.488 55.630 56.100 0.029 0.000 0.896 110 R CB 1.934 32.252 30.300 0.029 0.000 1.201 110 R HN 0.469 nan 8.270 nan 0.000 0.457 111 S N 0.571 116.278 115.700 0.011 0.000 2.399 111 S HA -0.134 4.338 4.470 0.003 0.000 0.231 111 S C 1.377 175.978 174.600 0.003 0.000 1.022 111 S CA 1.885 60.088 58.200 0.005 0.000 0.983 111 S CB 0.056 63.257 63.200 0.003 0.000 0.803 111 S HN 0.630 nan 8.310 nan 0.000 0.480 112 S N 1.055 116.758 115.700 0.004 0.000 2.399 112 S HA 0.071 4.543 4.470 0.003 0.000 0.231 112 S C 1.655 176.253 174.600 -0.003 0.000 1.022 112 S CA 1.067 59.268 58.200 0.001 0.000 0.983 112 S CB -0.264 62.938 63.200 0.003 0.000 0.803 112 S HN 0.464 nan 8.310 nan 0.000 0.480 113 L N 0.654 121.877 121.223 -0.000 0.000 2.202 113 L HA 0.115 4.457 4.340 0.003 0.000 0.205 113 L C 2.738 179.604 176.870 -0.005 0.000 1.083 113 L CA 0.786 55.621 54.840 -0.007 0.000 0.790 113 L CB -0.652 41.408 42.059 0.001 0.000 0.942 113 L HN 0.270 nan 8.230 nan 0.000 0.452 114 A N 0.551 123.372 122.820 0.001 0.000 1.948 114 A HA -0.225 4.097 4.320 0.003 0.000 0.220 114 A C 2.301 179.883 177.584 -0.003 0.000 1.177 114 A CA 1.600 53.636 52.037 -0.001 0.000 0.636 114 A CB -0.519 18.479 19.000 -0.003 0.000 0.815 114 A HN 0.341 nan 8.150 nan 0.000 0.449 115 R N -1.027 119.470 120.500 -0.004 0.000 2.316 115 R HA 0.159 4.501 4.340 0.003 0.000 0.202 115 R C 0.595 176.891 176.300 -0.006 0.000 1.029 115 R CA 0.581 56.679 56.100 -0.004 0.000 1.018 115 R CB -0.169 30.129 30.300 -0.004 0.000 0.888 115 R HN 0.496 nan 8.270 nan 0.000 0.471 116 L N -1.238 119.979 121.223 -0.010 0.000 2.959 116 L HA 0.325 4.667 4.340 0.003 0.000 0.259 116 L C 0.891 177.749 176.870 -0.020 0.000 1.185 116 L CA -0.011 54.820 54.840 -0.016 0.000 0.998 116 L CB 1.108 43.154 42.059 -0.023 0.000 1.337 116 L HN 0.300 nan 8.230 nan 0.000 0.555 117 G N 0.712 109.505 108.800 -0.011 0.000 2.159 117 G HA2 -0.290 3.672 3.960 0.003 0.000 0.256 117 G HA3 -0.290 3.672 3.960 0.003 0.000 0.256 117 G C -0.047 174.852 174.900 -0.002 0.000 0.977 117 G CA 0.366 45.465 45.100 -0.003 0.000 0.652 117 G HN 0.191 nan 8.290 nan 0.000 0.531 121 H N -1.452 117.625 119.070 0.011 0.000 2.977 121 H HA 0.877 5.435 4.556 0.004 0.000 0.350 121 H C -1.508 173.812 175.328 -0.013 0.000 1.238 121 H CA -0.809 55.219 56.048 -0.034 0.000 1.124 121 H CB 2.208 31.948 29.762 -0.036 0.000 1.866 121 H HN 0.028 nan 8.280 nan 0.000 0.550 122 V N 2.678 122.648 119.914 0.093 0.000 2.315 122 V HA 0.182 4.304 4.120 0.003 0.000 0.265 122 V C 0.177 176.345 176.094 0.122 0.000 1.019 122 V CA -0.095 62.217 62.300 0.020 0.000 0.824 122 V CB 0.220 32.043 31.823 0.000 0.000 1.072 122 V HN 1.265 nan 8.190 nan 0.000 0.448 123 T N 0.925 115.591 114.554 0.186 0.000 3.318 123 T HA -0.179 4.173 4.350 0.003 0.000 0.413 123 T C 0.048 174.860 174.700 0.185 0.000 0.771 123 T CA 0.975 63.208 62.100 0.220 0.000 2.056 123 T CB -1.169 67.750 68.868 0.085 0.000 1.684 123 T HN 1.925 nan 8.240 nan 0.000 0.610 124 A N 1.809 124.753 122.820 0.207 0.000 2.604 124 A HA 0.679 5.001 4.320 0.003 0.000 0.285 124 A C 0.043 177.569 177.584 -0.096 0.000 1.095 124 A CA -0.256 51.809 52.037 0.047 0.000 0.842 124 A CB 0.497 19.498 19.000 0.002 0.000 1.385 124 A HN 1.325 nan 8.150 nan 0.000 0.404 125 H N -0.016 118.831 119.070 -0.371 0.000 3.124 125 H HA 0.436 4.993 4.556 0.002 0.000 0.250 125 H C 0.182 175.331 175.328 -0.297 0.000 1.184 125 H CA -0.396 55.377 56.048 -0.459 0.000 1.013 125 H CB 0.212 29.467 29.762 -0.844 0.000 1.891 125 H HN 0.462 nan 8.280 nan 0.000 0.687 126 R N 1.980 122.162 120.500 -0.530 0.000 2.254 126 R HA 0.263 4.605 4.340 0.003 0.000 0.318 126 R C -0.817 175.003 176.300 -0.800 0.000 1.031 126 R CA -0.712 54.831 56.100 -0.928 0.000 0.905 126 R CB 0.558 30.381 30.300 -0.795 0.000 1.050 126 R HN 0.265 nan 8.270 nan 0.000 0.456 127 I N 4.448 124.497 120.570 -0.867 0.000 2.312 127 I HA 0.204 4.376 4.170 0.003 0.000 0.290 127 I C 0.126 175.894 176.117 -0.581 0.000 1.008 127 I CA -0.588 60.247 61.300 -0.775 0.000 1.226 127 I CB 1.064 38.688 38.000 -0.627 0.000 1.371 127 I HN 0.525 nan 8.210 nan 0.000 0.468 128 D N 8.268 128.385 120.400 -0.471 0.000 2.339 128 D HA 0.222 4.864 4.640 0.003 0.000 0.245 128 D C -2.172 174.110 176.300 -0.030 0.000 1.115 128 D CA -0.886 52.971 54.000 -0.239 0.000 0.917 128 D CB 1.035 41.737 40.800 -0.165 0.000 1.192 128 D HN 0.267 nan 8.370 nan 0.000 0.428 129 P HA 0.015 nan 4.420 nan 0.000 0.265 129 P C 0.787 178.180 177.300 0.155 0.000 1.193 129 P CA 0.317 63.464 63.100 0.078 0.000 0.765 129 P CB 0.670 32.408 31.700 0.064 0.000 0.823 130 G N 1.950 110.844 108.800 0.157 0.000 2.205 130 G HA2 -0.231 3.731 3.960 0.003 0.000 0.261 130 G HA3 -0.231 3.731 3.960 0.003 0.000 0.261 130 G C 0.093 175.120 174.900 0.211 0.000 0.980 130 G CA -0.163 45.036 45.100 0.165 0.000 0.632 130 G HN 0.651 nan 8.290 nan 0.000 0.533 131 W N 1.462 122.794 121.300 0.052 0.000 2.231 131 W HA 0.510 5.172 4.660 0.003 0.000 0.341 131 W C -0.153 176.383 176.519 0.027 0.000 1.298 131 W CA 0.996 58.342 57.345 0.003 0.000 1.266 131 W CB 0.905 30.270 29.460 -0.158 0.000 1.172 131 W HN 0.402 nan 8.180 nan 0.000 0.568 132 S N 3.827 118.911 115.700 -1.027 0.000 2.706 132 S HA 0.654 5.126 4.470 0.003 0.000 0.270 132 S C -0.468 173.557 174.600 -0.958 0.000 1.163 132 S CA 0.302 58.068 58.200 -0.723 0.000 1.042 132 S CB 0.432 63.435 63.200 -0.328 0.000 1.079 132 S HN 1.118 nan 8.310 nan 0.000 0.474 133 G N 2.103 110.556 108.800 -0.578 0.000 2.352 133 G HA2 0.228 4.190 3.960 0.003 0.000 0.302 133 G HA3 0.228 4.190 3.960 0.003 0.000 0.302 133 G C -0.766 174.240 174.900 0.178 0.000 1.370 133 G CA -0.501 44.449 45.100 -0.250 0.000 0.918 133 G HN 0.866 nan 8.290 nan 0.000 0.610 134 C N -0.039 119.345 119.300 0.139 0.000 2.676 134 C HA 0.487 4.949 4.460 0.003 0.000 0.416 134 C C 1.126 176.260 174.990 0.239 0.000 1.299 134 C CA 0.031 59.138 59.018 0.148 0.000 2.048 134 C CB -0.714 27.055 27.740 0.050 0.000 2.713 134 C HN 0.477 nan 8.230 nan 0.000 0.624 135 I N 2.891 123.521 120.570 0.099 0.000 2.315 135 I HA 0.215 4.387 4.170 0.003 0.000 0.291 135 I C 0.001 176.042 176.117 -0.127 0.000 1.006 135 I CA -0.107 61.169 61.300 -0.040 0.000 1.265 135 I CB 0.831 38.748 38.000 -0.137 0.000 1.387 135 I HN 0.302 nan 8.210 nan 0.000 0.475 136 V N 7.886 127.695 119.914 -0.174 0.000 2.488 136 V HA 0.217 4.339 4.120 0.003 0.000 0.277 136 V C 0.252 176.177 176.094 -0.282 0.000 1.046 136 V CA -0.229 61.938 62.300 -0.221 0.000 0.986 136 V CB 1.085 32.777 31.823 -0.218 0.000 0.989 136 V HN 0.446 nan 8.190 nan 0.000 0.475 137 L N 4.816 125.822 121.223 -0.361 0.000 2.295 137 L HA 0.727 5.069 4.340 0.003 0.000 0.285 137 L C 0.330 176.916 176.870 -0.474 0.000 1.035 137 L CA -0.455 54.092 54.840 -0.487 0.000 0.806 137 L CB 1.570 43.137 42.059 -0.820 0.000 1.214 137 L HN 0.666 nan 8.230 nan 0.000 0.426 138 A N 4.266 126.904 122.820 -0.305 0.000 2.322 138 A HA 0.594 4.916 4.320 0.003 0.000 0.327 138 A C -0.758 176.807 177.584 -0.032 0.000 1.394 138 A CA -0.310 51.654 52.037 -0.121 0.000 0.921 138 A CB -0.149 18.843 19.000 -0.015 0.000 1.153 138 A HN 0.574 nan 8.150 nan 0.000 0.523 139 F N 1.433 121.440 119.950 0.095 0.000 2.385 139 F HA 0.470 4.999 4.527 0.002 0.000 0.336 139 F C -0.074 175.842 175.800 0.193 0.000 1.100 139 F CA -0.336 57.727 58.000 0.105 0.000 1.116 139 F CB 1.227 40.275 39.000 0.080 0.000 1.166 139 F HN 0.621 nan 8.300 nan 0.000 0.511 140 Y N 3.429 123.877 120.300 0.248 0.000 2.421 140 Y HA 0.301 4.853 4.550 0.003 0.000 0.339 140 Y C -1.025 174.930 175.900 0.092 0.000 0.996 140 Y CA -1.245 56.942 58.100 0.144 0.000 1.046 140 Y CB 1.199 39.706 38.460 0.078 0.000 1.226 140 Y HN 0.490 nan 8.280 nan 0.000 0.445 141 N N 2.934 121.316 118.700 -0.530 0.000 2.500 141 N HA 0.097 4.839 4.740 0.003 0.000 0.236 141 N C 0.063 175.254 175.510 -0.531 0.000 1.022 141 N CA 0.339 53.164 53.050 -0.375 0.000 0.935 141 N CB 1.044 39.389 38.487 -0.237 0.000 1.147 141 N HN 0.687 nan 8.380 nan 0.000 0.512 142 S N 0.849 116.437 115.700 -0.187 0.000 2.575 142 S HA 0.216 4.688 4.470 0.003 0.000 0.215 142 S C 1.052 175.652 174.600 -0.001 0.000 0.966 142 S CA -0.266 57.943 58.200 0.015 0.000 0.911 142 S CB 0.057 63.380 63.200 0.204 0.000 0.780 142 S HN 0.416 nan 8.310 nan 0.000 0.514 143 G N 1.234 110.010 108.800 -0.042 0.000 2.509 143 G HA2 0.449 4.411 3.960 0.003 0.000 0.269 143 G HA3 0.449 4.411 3.960 0.003 0.000 0.269 143 G C 0.457 175.344 174.900 -0.021 0.000 1.416 143 G CA -0.625 44.462 45.100 -0.021 0.000 1.052 143 G HN 0.134 nan 8.290 nan 0.000 0.542 144 K N -1.323 119.070 120.400 -0.011 0.000 2.354 144 K HA 0.305 4.627 4.320 0.003 0.000 0.194 144 K C 0.189 176.789 176.600 -0.001 0.000 1.045 144 K CA 0.076 56.360 56.287 -0.005 0.000 1.026 144 K CB 0.257 32.756 32.500 -0.003 0.000 0.866 144 K HN 0.171 nan 8.250 nan 0.000 0.530 145 L N 1.867 123.089 121.223 -0.001 0.000 2.346 145 L HA 0.369 4.711 4.340 0.003 0.000 0.274 145 L C -2.503 174.378 176.870 0.019 0.000 1.007 145 L CA -2.158 52.689 54.840 0.012 0.000 0.818 145 L CB 1.803 43.866 42.059 0.007 0.000 1.284 145 L HN -0.186 nan 8.230 nan 0.000 0.424 146 P HA 0.154 nan 4.420 nan 0.000 0.267 146 P C -1.202 176.102 177.300 0.007 0.000 1.200 146 P CA 0.093 63.228 63.100 0.058 0.000 0.772 146 P CB 0.406 32.206 31.700 0.166 0.000 0.855 147 L N 1.610 122.808 121.223 -0.043 0.000 2.349 147 L HA 0.593 4.935 4.340 0.003 0.000 0.278 147 L C 0.185 177.003 176.870 -0.087 0.000 0.996 147 L CA -1.118 53.688 54.840 -0.056 0.000 0.825 147 L CB 1.901 43.903 42.059 -0.095 0.000 1.243 147 L HN 0.307 nan 8.230 nan 0.000 0.412 148 A N 5.542 128.311 122.820 -0.084 0.000 2.347 148 A HA 0.605 4.927 4.320 0.003 0.000 0.287 148 A C -0.340 177.124 177.584 -0.200 0.000 1.199 148 A CA -0.250 51.641 52.037 -0.243 0.000 0.851 148 A CB -0.036 18.832 19.000 -0.221 0.000 1.118 148 A HN 0.664 nan 8.150 nan 0.000 0.525 149 L N 3.754 124.850 121.223 -0.212 0.000 2.272 149 L HA 0.513 4.855 4.340 0.003 0.000 0.289 149 L C 0.310 177.142 176.870 -0.064 0.000 1.032 149 L CA -0.263 54.513 54.840 -0.107 0.000 0.810 149 L CB 1.081 43.103 42.059 -0.062 0.000 1.205 149 L HN 0.731 nan 8.230 nan 0.000 0.422 150 R N 3.202 123.695 120.500 -0.013 0.000 2.494 150 R HA 0.479 4.821 4.340 0.003 0.000 0.305 150 R C -2.483 173.867 176.300 0.083 0.000 0.959 150 R CA -1.959 54.152 56.100 0.019 0.000 0.864 150 R CB 1.648 31.940 30.300 -0.014 0.000 1.159 150 R HN 0.315 nan 8.270 nan 0.000 0.446 151 P HA 0.028 nan 4.420 nan 0.000 0.263 151 P C 0.122 177.461 177.300 0.066 0.000 1.175 151 P CA 0.915 64.082 63.100 0.111 0.000 0.761 151 P CB 0.591 32.358 31.700 0.111 0.000 0.794 155 I N 0.855 121.466 120.570 0.070 0.000 4.312 155 I HA 0.617 4.789 4.170 0.003 0.000 0.324 155 I C 0.777 176.957 176.117 0.105 0.000 1.298 155 I CA 0.633 61.998 61.300 0.108 0.000 1.231 155 I CB 1.250 39.353 38.000 0.172 0.000 1.152 155 I HN 0.616 nan 8.210 nan 0.000 0.421 156 G N -0.043 108.800 108.800 0.072 0.000 2.490 156 G HA2 0.726 4.688 3.960 0.003 0.000 0.308 156 G HA3 0.726 4.688 3.960 0.003 0.000 0.308 156 G C -1.932 172.990 174.900 0.037 0.000 1.286 156 G CA -0.053 45.084 45.100 0.060 0.000 0.825 156 G HN 0.342 nan 8.290 nan 0.000 0.479 157 A N -0.865 121.969 122.820 0.023 0.000 2.549 157 A HA 0.825 5.146 4.320 0.003 0.000 0.297 157 A C -1.422 176.132 177.584 -0.050 0.000 1.061 157 A CA -0.495 51.542 52.037 0.000 0.000 0.690 157 A CB 1.443 20.447 19.000 0.007 0.000 1.287 157 A HN 0.899 nan 8.150 nan 0.000 0.402 158 L N 1.892 123.051 121.223 -0.106 0.000 2.341 158 L HA 0.656 4.998 4.340 0.003 0.000 0.278 158 L C 0.374 176.962 176.870 -0.470 0.000 1.005 158 L CA -0.543 54.106 54.840 -0.319 0.000 0.818 158 L CB 2.249 44.075 42.059 -0.389 0.000 1.259 158 L HN 0.887 nan 8.230 nan 0.000 0.418 159 S N 1.315 116.691 115.700 -0.539 0.000 2.648 159 S HA 0.825 5.297 4.470 0.003 0.000 0.305 159 S C -0.914 173.252 174.600 -0.723 0.000 1.094 159 S CA -0.679 57.259 58.200 -0.436 0.000 0.983 159 S CB 1.772 64.900 63.200 -0.121 0.000 1.101 159 S HN 0.284 nan 8.310 nan 0.000 0.514 160 F N -0.081 119.855 119.950 -0.023 0.000 2.556 160 F HA 0.592 5.114 4.527 -0.009 0.000 0.314 160 F C 0.059 175.800 175.800 -0.098 0.000 1.106 160 F CA -0.579 57.363 58.000 -0.097 0.000 0.911 160 F CB 2.234 41.099 39.000 -0.224 0.000 1.190 160 F HN 0.736 nan 8.300 nan 0.000 0.448 161 E N 3.973 124.238 120.200 0.108 0.000 2.255 161 E HA 0.419 4.771 4.350 0.003 0.000 0.256 161 E C -2.776 173.840 176.600 0.025 0.000 0.887 161 E CA -2.535 53.914 56.400 0.081 0.000 0.782 161 E CB 1.942 31.775 29.700 0.222 0.000 1.214 161 E HN 0.149 nan 8.360 nan 0.000 0.417 162 P HA 0.012 nan 4.420 nan 0.000 0.268 162 P C -0.578 176.771 177.300 0.082 0.000 1.205 162 P CA 0.250 63.377 63.100 0.046 0.000 0.771 162 P CB 0.555 32.311 31.700 0.093 0.000 0.858 163 L N 1.423 122.705 121.223 0.098 0.000 2.431 163 L HA 0.211 4.553 4.340 0.003 0.000 0.260 163 L C 1.894 178.815 176.870 0.083 0.000 1.098 163 L CA -0.242 54.649 54.840 0.086 0.000 0.800 163 L CB 0.566 42.672 42.059 0.079 0.000 1.210 163 L HN 0.402 nan 8.230 nan 0.000 0.465 164 S N -0.858 114.884 115.700 0.069 0.000 2.419 164 S HA 0.056 4.528 4.470 0.003 0.000 0.233 164 S C 0.650 175.285 174.600 0.059 0.000 1.016 164 S CA 0.501 58.736 58.200 0.060 0.000 0.974 164 S CB -0.219 63.011 63.200 0.049 0.000 0.786 164 S HN 0.869 nan 8.310 nan 0.000 0.492 165 G N 0.575 109.412 108.800 0.062 0.000 2.606 165 G HA2 0.565 4.527 3.960 0.003 0.000 0.300 165 G HA3 0.565 4.527 3.960 0.003 0.000 0.300 165 G C -3.550 171.388 174.900 0.063 0.000 1.360 165 G CA -1.294 43.841 45.100 0.058 0.000 0.783 165 G HN 0.074 nan 8.290 nan 0.000 0.484 166 P HA 0.447 nan 4.420 nan 0.000 0.276 166 P C 0.076 177.405 177.300 0.050 0.000 1.235 166 P CA 0.002 63.136 63.100 0.057 0.000 0.772 166 P CB 1.132 32.859 31.700 0.044 0.000 0.871 167 A N 3.519 126.372 122.820 0.054 0.000 2.511 167 A HA 0.108 4.430 4.320 0.003 0.000 0.242 167 A C 1.514 179.122 177.584 0.040 0.000 1.069 167 A CA -0.202 51.864 52.037 0.049 0.000 0.763 167 A CB -0.232 18.802 19.000 0.057 0.000 1.001 167 A HN 0.416 nan 8.150 nan 0.000 0.498 168 V N 2.925 122.859 119.914 0.033 0.000 2.453 168 V HA -0.071 4.051 4.120 0.003 0.000 0.247 168 V C 1.482 177.590 176.094 0.023 0.000 1.048 168 V CA 1.727 64.041 62.300 0.025 0.000 1.049 168 V CB -0.653 31.182 31.823 0.020 0.000 0.672 168 V HN 0.783 nan 8.190 nan 0.000 0.457 169 R N 0.707 121.225 120.500 0.029 0.000 2.860 169 R HA 0.292 4.634 4.340 0.003 0.000 0.282 169 R C -2.467 173.862 176.300 0.048 0.000 1.408 169 R CA -1.351 54.764 56.100 0.026 0.000 1.636 169 R CB 0.788 31.101 30.300 0.021 0.000 1.187 169 R HN 0.394 nan 8.270 nan 0.000 0.611 170 P HA -0.057 nan 4.420 nan 0.000 0.274 170 P C 0.179 177.555 177.300 0.126 0.000 1.256 170 P CA -0.322 62.839 63.100 0.102 0.000 0.795 170 P CB 0.786 32.540 31.700 0.089 0.000 1.038 171 Y N 1.411 121.748 120.300 0.062 0.000 2.224 171 Y HA -0.237 4.316 4.550 0.004 0.000 0.289 171 Y C 2.278 178.205 175.900 0.044 0.000 1.146 171 Y CA 2.388 60.539 58.100 0.085 0.000 1.182 171 Y CB -0.550 38.019 38.460 0.181 0.000 0.983 171 Y HN 0.382 nan 8.280 nan 0.000 0.524 172 N N 0.237 118.997 118.700 0.100 0.000 2.364 172 N HA -0.176 4.566 4.740 0.003 0.000 0.183 172 N C 1.312 176.785 175.510 -0.061 0.000 1.022 172 N CA 1.417 54.464 53.050 -0.006 0.000 0.883 172 N CB -0.519 37.970 38.487 0.003 0.000 0.965 172 N HN 0.379 nan 8.380 nan 0.000 0.438 173 R N -0.480 119.989 120.500 -0.051 0.000 2.397 173 R HA 0.234 4.576 4.340 0.003 0.000 0.241 173 R C 0.103 176.357 176.300 -0.077 0.000 0.914 173 R CA -0.355 55.712 56.100 -0.055 0.000 1.071 173 R CB 0.638 30.923 30.300 -0.026 0.000 1.116 173 R HN 0.091 nan 8.270 nan 0.000 0.524 174 R N 1.427 121.852 120.500 -0.125 0.000 2.221 174 R HA 0.044 4.386 4.340 0.003 0.000 0.327 174 R C 0.560 176.768 176.300 -0.154 0.000 1.033 174 R CA -0.194 55.826 56.100 -0.134 0.000 0.887 174 R CB 0.792 30.990 30.300 -0.170 0.000 1.057 174 R HN 0.029 nan 8.270 nan 0.000 0.455 175 E N 1.968 122.106 120.200 -0.104 0.000 2.150 175 E HA -0.161 4.191 4.350 0.003 0.000 0.193 175 E C 0.470 177.007 176.600 -0.106 0.000 0.985 175 E CA 1.136 57.479 56.400 -0.095 0.000 0.814 175 E CB 0.175 29.836 29.700 -0.064 0.000 0.752 175 E HN 0.676 nan 8.360 nan 0.000 0.466 176 D N -0.029 120.308 120.400 -0.104 0.000 2.388 176 D HA 0.156 4.798 4.640 0.003 0.000 0.221 176 D C 0.168 176.390 176.300 -0.131 0.000 1.133 176 D CA -0.272 53.669 54.000 -0.098 0.000 0.831 176 D CB -0.240 40.523 40.800 -0.061 0.000 0.962 176 D HN -0.059 nan 8.370 nan 0.000 0.502 177 A N 0.633 123.320 122.820 -0.222 0.000 2.477 177 A HA 0.210 4.532 4.320 0.003 0.000 0.246 177 A C 1.107 178.554 177.584 -0.229 0.000 1.078 177 A CA -0.258 51.575 52.037 -0.341 0.000 0.770 177 A CB 0.559 19.012 19.000 -0.912 0.000 1.011 177 A HN 0.114 nan 8.150 nan 0.000 0.494 178 K N 0.691 120.996 120.400 -0.157 0.000 2.284 178 K HA 0.089 4.411 4.320 0.003 0.000 0.198 178 K C -0.346 176.028 176.600 -0.378 0.000 1.048 178 K CA 1.129 57.168 56.287 -0.413 0.000 0.987 178 K CB 0.155 32.139 32.500 -0.860 0.000 0.800 178 K HN 0.813 nan 8.250 nan 0.000 0.486 179 Y N 0.556 121.053 120.300 0.328 0.000 2.716 179 Y HA 0.278 4.829 4.550 0.003 0.000 0.260 179 Y C -0.241 175.826 175.900 0.279 0.000 1.141 179 Y CA -0.876 57.441 58.100 0.360 0.000 1.168 179 Y CB 0.519 39.272 38.460 0.490 0.000 1.189 179 Y HN -0.249 nan 8.280 nan 0.000 0.549 180 R N 0.959 121.590 120.500 0.219 0.000 2.679 180 R HA 0.044 4.386 4.340 0.003 0.000 0.269 180 R C 0.747 177.004 176.300 -0.073 0.000 1.076 180 R CA -0.051 56.030 56.100 -0.032 0.000 1.160 180 R CB 0.128 30.387 30.300 -0.068 0.000 1.054 180 R HN 0.269 nan 8.270 nan 0.000 0.507 181 N N 0.869 119.473 118.700 -0.161 0.000 2.714 181 N HA -0.236 4.506 4.740 0.003 0.000 0.250 181 N C -0.850 174.627 175.510 -0.055 0.000 1.117 181 N CA 1.005 53.991 53.050 -0.106 0.000 0.719 181 N CB -0.743 37.704 38.487 -0.067 0.000 1.081 181 N HN 0.687 nan 8.380 nan 0.000 0.557 182 Q N 0.103 119.873 119.800 -0.050 0.000 2.293 182 Q HA 0.173 4.515 4.340 0.003 0.000 0.263 182 Q C 0.680 176.697 176.000 0.029 0.000 1.002 182 Q CA 0.048 55.886 55.803 0.059 0.000 0.910 182 Q CB 0.793 29.657 28.738 0.210 0.000 1.185 182 Q HN 0.496 nan 8.270 nan 0.000 0.401 183 Q N 2.403 122.218 119.800 0.024 0.000 2.471 183 Q HA 0.285 4.627 4.340 0.003 0.000 0.241 183 Q C 0.175 176.171 176.000 -0.007 0.000 0.886 183 Q CA 0.733 56.538 55.803 0.003 0.000 0.953 183 Q CB 0.986 29.721 28.738 -0.005 0.000 1.108 183 Q HN 0.817 nan 8.270 nan 0.000 0.575 184 G N -0.708 108.088 108.800 -0.008 0.000 3.212 184 G HA2 0.572 4.534 3.960 0.003 0.000 0.188 184 G HA3 0.572 4.534 3.960 0.003 0.000 0.188 184 G C -1.193 173.671 174.900 -0.061 0.000 1.254 184 G CA -0.282 44.795 45.100 -0.038 0.000 0.957 184 G HN 0.133 nan 8.290 nan 0.000 0.596 185 A N 0.365 123.131 122.820 -0.089 0.000 3.037 185 A HA 0.533 4.855 4.320 0.003 0.000 0.272 185 A C 0.149 177.696 177.584 -0.061 0.000 1.723 185 A CA -0.224 51.744 52.037 -0.115 0.000 1.413 185 A CB -0.830 18.077 19.000 -0.155 0.000 1.112 185 A HN 0.500 nan 8.150 nan 0.000 0.606 186 V N 1.886 121.785 119.914 -0.026 0.000 2.572 186 V HA 0.333 4.455 4.120 0.003 0.000 0.291 186 V C 1.128 177.243 176.094 0.034 0.000 1.039 186 V CA 0.269 62.590 62.300 0.034 0.000 1.055 186 V CB 0.687 32.580 31.823 0.116 0.000 0.969 186 V HN 0.871 nan 8.190 nan 0.000 0.482 187 A N 4.217 127.070 122.820 0.055 0.000 2.296 187 A HA 0.499 4.821 4.320 0.003 0.000 0.264 187 A C 0.715 178.391 177.584 0.154 0.000 1.097 187 A CA -0.068 52.004 52.037 0.059 0.000 0.811 187 A CB 0.375 19.390 19.000 0.026 0.000 1.072 187 A HN 0.884 nan 8.150 nan 0.000 0.495 188 S N -0.678 115.115 115.700 0.156 0.000 2.552 188 S HA 0.101 4.573 4.470 0.003 0.000 0.289 188 S C 0.586 175.304 174.600 0.198 0.000 1.304 188 S CA -0.026 58.302 58.200 0.213 0.000 1.063 188 S CB -0.080 63.222 63.200 0.171 0.000 0.848 188 S HN 0.526 nan 8.310 nan 0.000 0.499 189 R N 3.940 124.579 120.500 0.232 0.000 2.791 189 R HA 0.212 4.554 4.340 0.003 0.000 0.357 189 R C 0.968 177.283 176.300 0.025 0.000 1.173 189 R CA -0.291 55.842 56.100 0.055 0.000 1.060 189 R CB -0.252 29.983 30.300 -0.109 0.000 1.406 189 R HN 0.653 nan 8.270 nan 0.000 0.580 190 I N 2.680 123.295 120.570 0.075 0.000 2.423 190 I HA -0.289 3.883 4.170 0.003 0.000 0.254 190 I C 1.823 177.954 176.117 0.024 0.000 1.151 190 I CA 1.742 63.076 61.300 0.057 0.000 1.421 190 I CB -0.006 38.036 38.000 0.070 0.000 1.079 190 I HN 0.251 nan 8.210 nan 0.000 0.431 191 D N 0.392 120.800 120.400 0.013 0.000 2.351 191 D HA -0.219 4.423 4.640 0.003 0.000 0.216 191 D C 1.344 177.635 176.300 -0.014 0.000 0.968 191 D CA 0.952 54.951 54.000 -0.002 0.000 0.899 191 D CB -0.517 40.279 40.800 -0.005 0.000 0.907 191 D HN 0.428 nan 8.370 nan 0.000 0.514 192 K N 0.282 120.666 120.400 -0.026 0.000 2.404 192 K HA 0.054 4.376 4.320 0.003 0.000 0.194 192 K C 0.225 176.806 176.600 -0.032 0.000 1.023 192 K CA -0.316 55.947 56.287 -0.041 0.000 1.094 192 K CB 0.296 32.751 32.500 -0.075 0.000 0.841 192 K HN 0.085 nan 8.250 nan 0.000 0.523 193 D N 0.000 120.391 120.400 -0.014 0.000 6.856 193 D HA 0.000 4.642 4.640 0.003 0.000 0.175 193 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 193 D CB 0.000 40.807 40.800 0.011 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683