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 3kw0_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXGTDKFNNI KIDKYENLIN VLKTGDIFLC SGNYLVSKLI KKVSESXFSH DATA SEQUENCE TGIIVKWGEH TLIXESVEDD GVRIVPLEHY IKNYENSNNR YNGSLFIARH DATA SEQUENCE ELLQNVNDDS EXIRNLIKVG FSLLNSGYDK NEIAQIVARI GLGIGRHEDN DATA SEQUENCE NEYICSEFVN ECFKKIGVEF XXXXXXFIFP EHIAADHHVL PIAQIE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.923 174.900 0.038 0.000 0.946 0 G CA 0.000 45.116 45.100 0.026 0.000 0.502 3 T N 2.371 117.024 114.554 0.166 0.000 2.580 3 T HA -0.123 4.226 4.350 -0.001 0.000 0.265 3 T C 2.122 176.876 174.700 0.090 0.000 1.063 3 T CA 2.038 64.171 62.100 0.055 0.000 1.170 3 T CB -0.495 68.361 68.868 -0.021 0.000 0.863 3 T HN 0.547 nan 8.240 nan 0.000 0.418 4 D N 1.314 121.749 120.400 0.060 0.000 2.123 4 D HA -0.179 4.460 4.640 -0.001 0.000 0.196 4 D C 2.027 178.348 176.300 0.035 0.000 0.992 4 D CA 0.966 54.987 54.000 0.035 0.000 0.833 4 D CB -0.385 40.420 40.800 0.010 0.000 0.954 4 D HN 0.325 nan 8.370 nan 0.000 0.455 5 K N -0.006 120.419 120.400 0.041 0.000 2.218 5 K HA -0.149 4.171 4.320 -0.001 0.000 0.205 5 K C 1.135 177.593 176.600 -0.237 0.000 1.046 5 K CA 0.994 57.227 56.287 -0.089 0.000 0.933 5 K CB -0.096 32.344 32.500 -0.100 0.000 0.728 5 K HN 0.146 nan 8.250 nan 0.000 0.454 6 F N -0.292 119.642 119.950 -0.028 0.000 2.682 6 F HA 0.155 4.681 4.527 -0.002 0.000 0.308 6 F C 1.335 177.136 175.800 0.001 0.000 1.093 6 F CA -0.376 57.598 58.000 -0.043 0.000 1.244 6 F CB 0.286 39.161 39.000 -0.208 0.000 1.052 6 F HN -0.056 nan 8.300 nan 0.000 0.573 7 N N 0.641 119.415 118.700 0.124 0.000 2.244 7 N HA -0.109 4.630 4.740 -0.001 0.000 0.183 7 N C 0.156 175.728 175.510 0.103 0.000 1.016 7 N CA 1.141 54.251 53.050 0.100 0.000 0.866 7 N CB -0.328 38.190 38.487 0.050 0.000 0.980 7 N HN 0.339 nan 8.380 nan 0.000 0.430 8 N N -0.491 118.254 118.700 0.076 0.000 2.497 8 N HA 0.197 4.936 4.740 -0.001 0.000 0.284 8 N C -0.913 174.636 175.510 0.065 0.000 1.459 8 N CA -0.280 52.809 53.050 0.064 0.000 0.899 8 N CB 1.069 39.575 38.487 0.033 0.000 1.316 8 N HN 0.030 nan 8.380 nan 0.000 0.500 9 I N 1.830 122.467 120.570 0.111 0.000 2.662 9 I HA 0.079 4.249 4.170 -0.001 0.000 0.291 9 I C 0.446 176.635 176.117 0.120 0.000 1.046 9 I CA -0.994 60.371 61.300 0.108 0.000 1.361 9 I CB 0.629 38.734 38.000 0.175 0.000 1.429 9 I HN 0.141 nan 8.210 nan 0.000 0.558 10 K N 6.724 127.178 120.400 0.090 0.000 2.382 10 K HA 0.229 4.548 4.320 -0.001 0.000 0.275 10 K C -1.069 175.586 176.600 0.093 0.000 1.009 10 K CA -0.223 56.110 56.287 0.077 0.000 0.970 10 K CB 0.429 32.962 32.500 0.055 0.000 0.934 10 K HN 0.365 nan 8.250 nan 0.000 0.479 11 I N 3.402 124.015 120.570 0.072 0.000 2.297 11 I HA 0.184 4.353 4.170 -0.001 0.000 0.291 11 I C -0.385 175.764 176.117 0.054 0.000 1.033 11 I CA -0.359 60.977 61.300 0.060 0.000 1.253 11 I CB 0.487 38.515 38.000 0.046 0.000 1.396 11 I HN 0.669 nan 8.210 nan 0.000 0.476 12 D N 6.259 126.695 120.400 0.059 0.000 2.198 12 D HA 0.344 4.983 4.640 -0.001 0.000 0.247 12 D C 0.119 176.460 176.300 0.068 0.000 1.010 12 D CA -0.551 53.483 54.000 0.057 0.000 0.880 12 D CB 1.967 42.800 40.800 0.056 0.000 1.209 12 D HN 0.280 nan 8.370 nan 0.000 0.451 13 K N 1.246 121.684 120.400 0.065 0.000 2.326 13 K HA 0.009 4.328 4.320 -0.001 0.000 0.275 13 K C 0.724 177.393 176.600 0.114 0.000 1.018 13 K CA -0.351 55.990 56.287 0.092 0.000 0.962 13 K CB 0.974 33.518 32.500 0.074 0.000 0.953 13 K HN 0.423 nan 8.250 nan 0.000 0.475 14 Y N 2.873 123.198 120.300 0.042 0.000 2.114 14 Y HA -0.311 4.238 4.550 -0.002 0.000 0.282 14 Y C 1.478 177.404 175.900 0.043 0.000 1.165 14 Y CA 2.103 60.232 58.100 0.048 0.000 1.148 14 Y CB 0.027 38.522 38.460 0.058 0.000 0.972 14 Y HN 0.688 nan 8.280 nan 0.000 0.504 15 E N 0.150 120.342 120.200 -0.012 0.000 2.118 15 E HA -0.229 4.120 4.350 -0.001 0.000 0.195 15 E C 1.791 178.322 176.600 -0.114 0.000 0.992 15 E CA 1.940 58.287 56.400 -0.087 0.000 0.804 15 E CB -0.419 29.295 29.700 0.023 0.000 0.741 15 E HN 0.681 nan 8.360 nan 0.000 0.458 16 N N -0.094 118.570 118.700 -0.060 0.000 2.216 16 N HA -0.046 4.693 4.740 -0.001 0.000 0.183 16 N C 1.605 177.073 175.510 -0.070 0.000 1.017 16 N CA 0.568 53.591 53.050 -0.045 0.000 0.861 16 N CB -0.021 38.462 38.487 -0.008 0.000 0.986 16 N HN 0.043 nan 8.380 nan 0.000 0.428 17 L N 0.875 122.041 121.223 -0.094 0.000 2.141 17 L HA -0.100 4.240 4.340 -0.001 0.000 0.209 17 L C 1.863 178.658 176.870 -0.126 0.000 1.094 17 L CA 0.407 55.199 54.840 -0.079 0.000 0.763 17 L CB -0.344 41.694 42.059 -0.035 0.000 0.908 17 L HN 0.253 nan 8.230 nan 0.000 0.437 18 I N 0.791 121.212 120.570 -0.247 0.000 2.147 18 I HA -0.388 3.781 4.170 -0.001 0.000 0.245 18 I C 2.082 178.135 176.117 -0.107 0.000 1.059 18 I CA 1.774 62.942 61.300 -0.219 0.000 1.320 18 I CB -1.218 36.627 38.000 -0.259 0.000 1.021 18 I HN 0.464 nan 8.210 nan 0.000 0.415 19 N N 0.345 118.995 118.700 -0.084 0.000 2.396 19 N HA -0.073 4.667 4.740 -0.001 0.000 0.180 19 N C 1.806 177.297 175.510 -0.031 0.000 1.028 19 N CA 0.842 53.862 53.050 -0.051 0.000 0.893 19 N CB -0.233 38.229 38.487 -0.041 0.000 0.967 19 N HN 0.295 nan 8.380 nan 0.000 0.440 20 V N 0.982 120.880 119.914 -0.026 0.000 3.052 20 V HA 0.089 4.208 4.120 -0.001 0.000 0.254 20 V C 1.181 177.280 176.094 0.009 0.000 1.100 20 V CA 0.244 62.542 62.300 -0.003 0.000 1.112 20 V CB -0.157 31.670 31.823 0.008 0.000 0.738 20 V HN 0.132 nan 8.190 nan 0.000 0.469 21 L N 1.069 122.292 121.223 0.001 0.000 2.426 21 L HA 0.231 4.570 4.340 -0.001 0.000 0.271 21 L C 0.123 177.003 176.870 0.017 0.000 1.169 21 L CA 0.342 55.194 54.840 0.020 0.000 0.836 21 L CB 0.453 42.520 42.059 0.012 0.000 1.112 21 L HN 0.026 nan 8.230 nan 0.000 0.465 22 K N 0.594 121.013 120.400 0.033 0.000 2.375 22 K HA 0.364 4.684 4.320 -0.001 0.000 0.249 22 K C -0.491 176.128 176.600 0.031 0.000 0.942 22 K CA -0.885 55.417 56.287 0.026 0.000 0.806 22 K CB 2.126 34.644 32.500 0.030 0.000 1.227 22 K HN 0.615 nan 8.250 nan 0.000 0.430 23 T N 1.325 115.887 114.554 0.013 0.000 2.905 23 T HA 0.328 4.678 4.350 -0.001 0.000 0.299 23 T C 1.395 176.098 174.700 0.004 0.000 1.024 23 T CA 1.875 63.977 62.100 0.002 0.000 1.151 23 T CB 0.176 69.031 68.868 -0.023 0.000 0.987 23 T HN 1.084 nan 8.240 nan 0.000 0.535 24 G N 3.352 112.160 108.800 0.013 0.000 2.232 24 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.226 24 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.226 24 G C -0.058 174.953 174.900 0.185 0.000 0.996 24 G CA -0.259 44.865 45.100 0.040 0.000 0.626 24 G HN 0.678 nan 8.290 nan 0.000 0.509 25 D N 0.483 120.973 120.400 0.151 0.000 2.419 25 D HA 0.406 5.045 4.640 -0.001 0.000 0.236 25 D C 0.831 177.260 176.300 0.215 0.000 1.165 25 D CA 0.428 54.537 54.000 0.181 0.000 0.882 25 D CB 0.729 41.612 40.800 0.139 0.000 1.201 25 D HN 0.370 nan 8.370 nan 0.000 0.443 26 I N 1.800 122.499 120.570 0.214 0.000 2.354 26 I HA 0.166 4.335 4.170 -0.001 0.000 0.292 26 I C -0.193 176.046 176.117 0.203 0.000 0.989 26 I CA -0.864 60.549 61.300 0.188 0.000 1.188 26 I CB 0.933 38.992 38.000 0.098 0.000 1.342 26 I HN 0.118 nan 8.210 nan 0.000 0.457 27 F N 7.725 127.675 119.950 0.000 0.000 2.385 27 F HA 0.649 5.176 4.527 -0.001 0.000 0.336 27 F C -0.842 174.905 175.800 -0.088 0.000 1.100 27 F CA -0.597 57.380 58.000 -0.038 0.000 1.116 27 F CB 0.710 39.659 39.000 -0.085 0.000 1.166 27 F HN 0.198 nan 8.300 nan 0.000 0.511 28 L N 5.277 126.203 121.223 -0.495 0.000 2.422 28 L HA 0.578 4.917 4.340 -0.001 0.000 0.264 28 L C -1.381 175.251 176.870 -0.396 0.000 0.984 28 L CA -0.508 54.077 54.840 -0.424 0.000 0.819 28 L CB 2.159 43.923 42.059 -0.492 0.000 1.330 28 L HN 0.630 nan 8.230 nan 0.000 0.410 29 C N 0.312 119.521 119.300 -0.151 0.000 2.898 29 C HA 0.616 5.076 4.460 -0.001 0.000 0.304 29 C C 0.079 175.187 174.990 0.197 0.000 1.237 29 C CA -0.926 58.048 59.018 -0.073 0.000 1.529 29 C CB 1.920 29.440 27.740 -0.366 0.000 2.021 29 C HN 0.737 nan 8.230 nan 0.000 0.474 30 S N 0.746 116.572 115.700 0.211 0.000 2.532 30 S HA 0.632 5.101 4.470 -0.001 0.000 0.256 30 S C 0.068 174.805 174.600 0.228 0.000 1.298 30 S CA -0.056 58.223 58.200 0.132 0.000 1.166 30 S CB -0.115 63.084 63.200 -0.001 0.000 1.022 30 S HN 1.120 nan 8.310 nan 0.000 0.480 31 G N 2.437 111.410 108.800 0.289 0.000 2.477 31 G HA2 0.317 4.276 3.960 -0.001 0.000 0.304 31 G HA3 0.317 4.276 3.960 -0.001 0.000 0.304 31 G C 0.342 175.209 174.900 -0.055 0.000 1.175 31 G CA -0.685 44.513 45.100 0.163 0.000 0.907 31 G HN 0.673 nan 8.290 nan 0.000 0.509 32 N N -0.866 117.633 118.700 -0.335 0.000 2.203 32 N HA 0.100 4.839 4.740 -0.001 0.000 0.207 32 N C -0.473 174.829 175.510 -0.346 0.000 1.130 32 N CA -0.119 52.740 53.050 -0.319 0.000 0.861 32 N CB 0.324 38.601 38.487 -0.350 0.000 1.005 32 N HN 0.482 nan 8.380 nan 0.000 0.507 33 Y N 0.694 120.932 120.300 -0.105 0.000 2.357 33 Y HA 0.092 4.642 4.550 -0.001 0.000 0.340 33 Y C 2.041 177.928 175.900 -0.022 0.000 1.260 33 Y CA -0.291 57.773 58.100 -0.060 0.000 1.425 33 Y CB 0.866 39.300 38.460 -0.044 0.000 1.326 33 Y HN -0.175 nan 8.280 nan 0.000 0.580 34 L N 0.680 121.990 121.223 0.147 0.000 2.012 34 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 34 L C 2.059 178.983 176.870 0.091 0.000 1.073 34 L CA 1.126 56.015 54.840 0.083 0.000 0.748 34 L CB -0.659 41.439 42.059 0.065 0.000 0.891 34 L HN 0.590 nan 8.230 nan 0.000 0.431 35 V N -0.928 119.057 119.914 0.119 0.000 2.392 35 V HA -0.295 3.824 4.120 -0.001 0.000 0.249 35 V C 2.565 178.735 176.094 0.127 0.000 1.059 35 V CA 2.007 64.374 62.300 0.112 0.000 1.051 35 V CB -0.404 31.485 31.823 0.111 0.000 0.658 35 V HN 0.398 nan 8.190 nan 0.000 0.455 36 S N -0.455 115.346 115.700 0.168 0.000 2.356 36 S HA -0.231 4.238 4.470 -0.001 0.000 0.223 36 S C 1.978 176.628 174.600 0.084 0.000 1.032 36 S CA 1.601 59.901 58.200 0.165 0.000 1.005 36 S CB -0.275 63.054 63.200 0.215 0.000 0.867 36 S HN 0.610 nan 8.310 nan 0.000 0.449 37 K N 0.566 120.998 120.400 0.054 0.000 2.097 37 K HA -0.025 4.294 4.320 -0.001 0.000 0.206 37 K C 2.071 178.668 176.600 -0.005 0.000 1.049 37 K CA 0.836 57.129 56.287 0.009 0.000 0.933 37 K CB -0.310 32.188 32.500 -0.002 0.000 0.717 37 K HN 0.167 nan 8.250 nan 0.000 0.442 38 L N 1.597 122.828 121.223 0.014 0.000 2.046 38 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 38 L C 1.896 178.737 176.870 -0.049 0.000 1.077 38 L CA 1.511 56.349 54.840 -0.003 0.000 0.747 38 L CB -0.228 41.847 42.059 0.028 0.000 0.896 38 L HN 0.123 nan 8.230 nan 0.000 0.432 39 I N -0.616 119.941 120.570 -0.022 0.000 2.208 39 I HA -0.338 3.831 4.170 -0.001 0.000 0.245 39 I C 2.421 178.411 176.117 -0.213 0.000 1.097 39 I CA 1.451 62.685 61.300 -0.109 0.000 1.363 39 I CB -0.438 37.598 38.000 0.060 0.000 1.051 39 I HN 0.261 nan 8.210 nan 0.000 0.413 40 K N 0.687 121.027 120.400 -0.101 0.000 2.057 40 K HA -0.214 4.106 4.320 -0.001 0.000 0.206 40 K C 2.183 178.706 176.600 -0.128 0.000 1.050 40 K CA 1.214 57.439 56.287 -0.103 0.000 0.935 40 K CB -0.165 32.298 32.500 -0.062 0.000 0.715 40 K HN 0.264 nan 8.250 nan 0.000 0.439 41 K N 1.214 121.547 120.400 -0.112 0.000 2.001 41 K HA -0.102 4.217 4.320 -0.001 0.000 0.208 41 K C 1.961 178.481 176.600 -0.134 0.000 1.048 41 K CA 1.107 57.336 56.287 -0.098 0.000 0.932 41 K CB 0.042 32.503 32.500 -0.065 0.000 0.715 41 K HN -0.113 nan 8.250 nan 0.000 0.437 42 V N 1.397 121.194 119.914 -0.195 0.000 2.626 42 V HA -0.165 3.954 4.120 -0.001 0.000 0.252 42 V C 2.118 178.019 176.094 -0.322 0.000 1.067 42 V CA 2.022 64.189 62.300 -0.223 0.000 1.081 42 V CB -0.004 31.690 31.823 -0.215 0.000 0.686 42 V HN 0.592 nan 8.190 nan 0.000 0.468 43 S N -1.458 113.960 115.700 -0.470 0.000 2.524 43 S HA 0.095 4.564 4.470 -0.001 0.000 0.215 43 S C 0.520 175.036 174.600 -0.140 0.000 0.986 43 S CA -0.067 57.898 58.200 -0.391 0.000 0.911 43 S CB -0.131 62.708 63.200 -0.602 0.000 0.805 43 S HN 0.652 nan 8.310 nan 0.000 0.501 44 E N 0.743 120.869 120.200 -0.123 0.000 2.240 44 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 44 E C -0.398 176.174 176.600 -0.046 0.000 1.385 44 E CA 0.668 57.029 56.400 -0.065 0.000 0.686 44 E CB -1.806 27.874 29.700 -0.033 0.000 1.125 44 E HN 0.508 nan 8.360 nan 0.000 0.359 48 S N -0.033 115.795 115.700 0.213 0.000 2.511 48 S HA 0.299 4.768 4.470 -0.001 0.000 0.214 48 S C -0.067 174.728 174.600 0.326 0.000 0.997 48 S CA 0.314 58.651 58.200 0.227 0.000 0.908 48 S CB 0.140 63.474 63.200 0.223 0.000 0.803 48 S HN 0.709 nan 8.310 nan 0.000 0.504 49 H N 0.029 119.189 119.070 0.151 0.000 3.012 49 H HA 0.698 5.253 4.556 -0.002 0.000 0.367 49 H C -1.163 174.167 175.328 0.004 0.000 1.211 49 H CA 0.007 56.120 56.048 0.110 0.000 1.139 49 H CB 2.106 31.935 29.762 0.112 0.000 1.838 49 H HN 0.129 nan 8.280 nan 0.000 0.550 50 T N 1.910 116.150 114.554 -0.524 0.000 2.868 50 T HA 0.725 5.075 4.350 -0.001 0.000 0.306 50 T C -0.933 173.535 174.700 -0.387 0.000 1.224 50 T CA 0.115 61.990 62.100 -0.375 0.000 1.012 50 T CB 1.251 69.987 68.868 -0.220 0.000 1.221 50 T HN 0.972 nan 8.240 nan 0.000 0.499 51 G N 1.395 110.172 108.800 -0.039 0.000 2.550 51 G HA2 0.630 4.590 3.960 -0.001 0.000 0.293 51 G HA3 0.630 4.590 3.960 -0.001 0.000 0.293 51 G C -1.900 173.131 174.900 0.218 0.000 1.402 51 G CA -0.708 44.485 45.100 0.155 0.000 0.784 51 G HN 0.843 nan 8.290 nan 0.000 0.482 52 I N 1.022 121.736 120.570 0.239 0.000 2.433 52 I HA 0.359 4.528 4.170 -0.001 0.000 0.292 52 I C -0.250 175.942 176.117 0.126 0.000 1.001 52 I CA -0.936 60.480 61.300 0.193 0.000 1.119 52 I CB 1.885 39.977 38.000 0.152 0.000 1.289 52 I HN 0.159 nan 8.210 nan 0.000 0.438 53 I N 6.407 127.035 120.570 0.098 0.000 2.529 53 I HA 0.215 4.384 4.170 -0.001 0.000 0.284 53 I C 0.024 176.163 176.117 0.038 0.000 1.082 53 I CA -0.176 61.151 61.300 0.044 0.000 1.406 53 I CB 1.272 39.298 38.000 0.043 0.000 1.405 53 I HN 0.188 nan 8.210 nan 0.000 0.548 54 V N 6.942 126.878 119.914 0.038 0.000 2.482 54 V HA 0.296 4.415 4.120 -0.001 0.000 0.295 54 V C 0.035 176.160 176.094 0.052 0.000 1.026 54 V CA -1.073 61.251 62.300 0.040 0.000 0.856 54 V CB 1.973 33.837 31.823 0.068 0.000 1.001 54 V HN 0.554 nan 8.190 nan 0.000 0.424 55 K N 3.374 123.797 120.400 0.038 0.000 2.276 55 K HA 0.349 4.668 4.320 -0.001 0.000 0.285 55 K C -0.085 176.549 176.600 0.056 0.000 1.062 55 K CA 0.115 56.426 56.287 0.040 0.000 0.918 55 K CB 1.298 33.806 32.500 0.013 0.000 1.055 55 K HN 0.850 nan 8.250 nan 0.000 0.477 56 W N 2.751 124.102 121.300 0.085 0.000 2.288 56 W HA 0.471 5.130 4.660 -0.001 0.000 0.325 56 W C 0.956 177.503 176.519 0.047 0.000 1.019 56 W CA -0.604 56.797 57.345 0.093 0.000 1.403 56 W CB -0.483 29.059 29.460 0.137 0.000 1.226 56 W HN 0.984 nan 8.180 nan 0.000 0.391 57 G N 0.804 109.602 108.800 -0.003 0.000 2.629 57 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.313 57 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.313 57 G C 0.983 175.808 174.900 -0.126 0.000 1.217 57 G CA 2.510 47.567 45.100 -0.072 0.000 0.994 57 G HN 2.055 nan 8.290 nan 0.000 0.549 58 E N 0.555 120.593 120.200 -0.271 0.000 2.478 58 E HA 0.203 4.552 4.350 -0.001 0.000 0.194 58 E C 1.068 177.523 176.600 -0.242 0.000 1.045 58 E CA 1.174 57.417 56.400 -0.261 0.000 0.868 58 E CB -0.289 29.242 29.700 -0.283 0.000 0.885 58 E HN 0.745 nan 8.360 nan 0.000 0.505 59 H N 0.121 119.198 119.070 0.011 0.000 2.502 59 H HA 0.424 4.979 4.556 -0.002 0.000 0.327 59 H C -0.530 174.810 175.328 0.021 0.000 1.099 59 H CA -0.279 55.781 56.048 0.020 0.000 1.323 59 H CB 1.366 31.141 29.762 0.023 0.000 1.450 59 H HN 0.076 nan 8.280 nan 0.000 0.502 60 T N 5.282 119.932 114.554 0.160 0.000 2.758 60 T HA 0.467 4.816 4.350 -0.001 0.000 0.285 60 T C 0.578 175.327 174.700 0.081 0.000 0.981 60 T CA -0.658 61.498 62.100 0.092 0.000 0.965 60 T CB 0.553 69.464 68.868 0.073 0.000 0.927 60 T HN 0.247 nan 8.240 nan 0.000 0.448 61 L N 3.237 124.492 121.223 0.055 0.000 2.323 61 L HA 0.735 5.074 4.340 -0.001 0.000 0.265 61 L C -0.511 176.366 176.870 0.012 0.000 1.012 61 L CA -1.290 53.570 54.840 0.032 0.000 0.820 61 L CB 1.750 43.843 42.059 0.056 0.000 1.334 61 L HN 0.460 nan 8.230 nan 0.000 0.427 65 S N 1.151 116.707 115.700 -0.239 0.000 2.422 65 S HA 0.444 4.913 4.470 -0.001 0.000 0.308 65 S C -0.788 173.992 174.600 0.299 0.000 1.097 65 S CA -0.500 57.692 58.200 -0.013 0.000 1.099 65 S CB 0.818 64.102 63.200 0.139 0.000 0.976 65 S HN 0.391 nan 8.310 nan 0.000 0.471 66 V N 6.027 126.115 119.914 0.290 0.000 2.347 66 V HA 0.289 4.408 4.120 -0.001 0.000 0.280 66 V C 0.602 176.878 176.094 0.304 0.000 1.021 66 V CA -0.509 61.975 62.300 0.307 0.000 0.847 66 V CB 1.306 33.251 31.823 0.202 0.000 0.990 66 V HN 0.930 nan 8.190 nan 0.000 0.444 67 E N 2.235 122.593 120.200 0.263 0.000 2.204 67 E HA -0.159 4.190 4.350 -0.001 0.000 0.194 67 E C 1.145 177.829 176.600 0.140 0.000 0.989 67 E CA 1.228 57.742 56.400 0.190 0.000 0.824 67 E CB -0.001 29.782 29.700 0.137 0.000 0.756 67 E HN 0.905 nan 8.360 nan 0.000 0.477 68 D N -0.693 119.782 120.400 0.125 0.000 2.395 68 D HA 0.009 4.648 4.640 -0.001 0.000 0.226 68 D C 0.328 176.685 176.300 0.094 0.000 1.146 68 D CA 0.120 54.170 54.000 0.083 0.000 0.830 68 D CB 0.389 41.206 40.800 0.029 0.000 0.958 68 D HN 0.006 nan 8.370 nan 0.000 0.501 69 D N -0.666 119.842 120.400 0.179 0.000 2.714 69 D HA 0.271 4.911 4.640 -0.001 0.000 0.136 69 D C 0.268 176.618 176.300 0.082 0.000 1.483 69 D CA 1.095 55.153 54.000 0.097 0.000 1.530 69 D CB 0.981 41.789 40.800 0.014 0.000 1.795 69 D HN 0.241 nan 8.370 nan 0.000 0.226 70 G N 0.085 108.876 108.800 -0.015 0.000 2.320 70 G HA2 0.347 4.306 3.960 -0.001 0.000 0.296 70 G HA3 0.347 4.306 3.960 -0.001 0.000 0.296 70 G C -1.649 173.002 174.900 -0.415 0.000 1.306 70 G CA -0.130 44.657 45.100 -0.522 0.000 0.836 70 G HN 0.149 nan 8.290 nan 0.000 0.517 71 V N 1.572 121.150 119.914 -0.561 0.000 2.372 71 V HA 0.515 4.634 4.120 -0.001 0.000 0.261 71 V C 0.688 176.613 176.094 -0.281 0.000 1.055 71 V CA -0.072 61.984 62.300 -0.407 0.000 0.930 71 V CB -0.298 31.299 31.823 -0.377 0.000 1.031 71 V HN 0.886 nan 8.190 nan 0.000 0.479 72 R N 4.487 124.858 120.500 -0.215 0.000 2.888 72 R HA 0.860 5.199 4.340 -0.001 0.000 0.264 72 R C -1.236 175.040 176.300 -0.041 0.000 1.045 72 R CA -1.017 55.019 56.100 -0.107 0.000 0.962 72 R CB 2.543 32.800 30.300 -0.070 0.000 1.210 72 R HN 0.508 nan 8.270 nan 0.000 0.479 73 I N 2.039 122.604 120.570 -0.008 0.000 2.447 73 I HA 0.538 4.707 4.170 -0.001 0.000 0.287 73 I C -1.229 174.880 176.117 -0.013 0.000 1.023 73 I CA -0.872 60.449 61.300 0.036 0.000 1.083 73 I CB 1.883 39.938 38.000 0.093 0.000 1.245 73 I HN 0.676 nan 8.210 nan 0.000 0.434 74 V N 3.915 123.816 119.914 -0.021 0.000 3.188 74 V HA 0.726 4.845 4.120 -0.001 0.000 0.305 74 V C -2.939 173.060 176.094 -0.157 0.000 1.232 74 V CA -2.256 59.961 62.300 -0.139 0.000 1.043 74 V CB 1.560 33.260 31.823 -0.205 0.000 1.068 74 V HN 0.533 nan 8.190 nan 0.000 0.439 75 P HA 0.234 nan 4.420 nan 0.000 0.267 75 P C 0.667 177.930 177.300 -0.061 0.000 1.205 75 P CA -0.068 62.936 63.100 -0.159 0.000 0.765 75 P CB 0.785 32.384 31.700 -0.167 0.000 0.828 76 L N 4.615 125.857 121.223 0.031 0.000 2.129 76 L HA -0.265 4.074 4.340 -0.001 0.000 0.212 76 L C 2.577 179.496 176.870 0.082 0.000 1.087 76 L CA 2.662 57.534 54.840 0.055 0.000 0.757 76 L CB -1.568 40.516 42.059 0.041 0.000 0.896 76 L HN 0.500 nan 8.230 nan 0.000 0.434 77 E N -1.330 118.923 120.200 0.088 0.000 2.187 77 E HA -0.326 4.023 4.350 -0.001 0.000 0.199 77 E C 1.984 178.654 176.600 0.117 0.000 1.004 77 E CA 2.012 58.416 56.400 0.006 0.000 0.813 77 E CB -1.363 28.411 29.700 0.123 0.000 0.736 77 E HN 0.828 nan 8.360 nan 0.000 0.468 78 H N -2.182 116.908 119.070 0.034 0.000 2.352 78 H HA -0.091 4.464 4.556 -0.002 0.000 0.299 78 H C 2.133 177.504 175.328 0.070 0.000 1.097 78 H CA 1.359 57.422 56.048 0.025 0.000 1.311 78 H CB -0.022 29.730 29.762 -0.016 0.000 1.377 78 H HN 0.590 nan 8.280 nan 0.000 0.504 79 Y N 0.275 120.714 120.300 0.232 0.000 2.274 79 Y HA -0.195 4.354 4.550 -0.002 0.000 0.290 79 Y C 2.396 178.365 175.900 0.114 0.000 1.145 79 Y CA 0.541 58.774 58.100 0.221 0.000 1.203 79 Y CB 0.095 38.652 38.460 0.161 0.000 0.984 79 Y HN 0.235 nan 8.280 nan 0.000 0.533 80 I N -1.097 119.528 120.570 0.091 0.000 2.400 80 I HA -0.150 4.019 4.170 -0.001 0.000 0.248 80 I C 1.954 178.075 176.117 0.008 0.000 1.109 80 I CA 1.082 62.359 61.300 -0.038 0.000 1.425 80 I CB -0.901 36.892 38.000 -0.345 0.000 1.094 80 I HN -0.035 nan 8.210 nan 0.000 0.425 81 K N -0.398 120.010 120.400 0.013 0.000 2.436 81 K HA 0.210 4.529 4.320 -0.001 0.000 0.198 81 K C 0.539 177.138 176.600 -0.002 0.000 1.174 81 K CA 0.106 56.397 56.287 0.007 0.000 0.951 81 K CB 0.315 32.813 32.500 -0.003 0.000 1.040 81 K HN 0.277 nan 8.250 nan 0.000 0.536 82 N N 0.707 119.395 118.700 -0.019 0.000 2.751 82 N HA 0.091 4.830 4.740 -0.001 0.000 0.234 82 N C -1.947 173.496 175.510 -0.112 0.000 1.403 82 N CA -0.489 52.500 53.050 -0.103 0.000 0.747 82 N CB 0.122 38.467 38.487 -0.237 0.000 1.326 82 N HN 0.229 nan 8.380 nan 0.000 0.532 83 Y N 2.250 122.484 120.300 -0.111 0.000 2.393 83 Y HA 0.263 4.813 4.550 -0.001 0.000 0.338 83 Y C 0.776 176.590 175.900 -0.143 0.000 1.029 83 Y CA 0.086 58.104 58.100 -0.137 0.000 1.239 83 Y CB 0.441 38.880 38.460 -0.035 0.000 1.170 83 Y HN 0.605 nan 8.280 nan 0.000 0.515 84 E N 5.384 125.140 120.200 -0.739 0.000 2.183 84 E HA -0.392 3.957 4.350 -0.001 0.000 0.196 84 E C -0.081 176.321 176.600 -0.330 0.000 1.364 84 E CA 1.045 57.074 56.400 -0.619 0.000 0.700 84 E CB -1.130 28.013 29.700 -0.929 0.000 1.106 84 E HN 0.918 nan 8.360 nan 0.000 0.347 85 N N -1.827 116.716 118.700 -0.262 0.000 2.753 85 N HA -0.270 4.469 4.740 -0.001 0.000 0.251 85 N C 0.706 176.144 175.510 -0.120 0.000 1.097 85 N CA 1.307 54.251 53.050 -0.177 0.000 0.786 85 N CB -1.692 36.711 38.487 -0.140 0.000 1.137 85 N HN 0.553 nan 8.380 nan 0.000 0.566 86 S N -0.283 115.358 115.700 -0.099 0.000 2.528 86 S HA 0.015 4.484 4.470 -0.001 0.000 0.219 86 S C 0.902 175.485 174.600 -0.028 0.000 0.985 86 S CA 0.419 58.597 58.200 -0.036 0.000 0.914 86 S CB 0.217 63.431 63.200 0.024 0.000 0.776 86 S HN 0.325 nan 8.310 nan 0.000 0.526 87 N N 1.880 120.548 118.700 -0.054 0.000 2.708 87 N HA -0.125 4.614 4.740 -0.001 0.000 0.251 87 N C -1.052 174.451 175.510 -0.011 0.000 1.123 87 N CA 1.070 54.094 53.050 -0.044 0.000 0.739 87 N CB -1.688 36.776 38.487 -0.038 0.000 1.113 87 N HN 0.572 nan 8.380 nan 0.000 0.561 88 N N 0.133 118.843 118.700 0.017 0.000 2.455 88 N HA 0.253 4.992 4.740 -0.001 0.000 0.278 88 N C -0.084 175.479 175.510 0.088 0.000 1.291 88 N CA -0.621 52.455 53.050 0.043 0.000 0.780 88 N CB 1.857 40.369 38.487 0.042 0.000 1.520 88 N HN 0.093 nan 8.380 nan 0.000 0.486 89 R N 0.501 121.052 120.500 0.084 0.000 2.679 89 R HA 0.001 4.340 4.340 -0.001 0.000 0.268 89 R C -0.385 176.022 176.300 0.178 0.000 1.044 89 R CA -0.142 56.034 56.100 0.126 0.000 1.105 89 R CB 0.234 30.588 30.300 0.091 0.000 0.989 89 R HN 0.570 nan 8.270 nan 0.000 0.447 90 Y N 3.378 123.719 120.300 0.068 0.000 2.810 90 Y HA -0.170 4.379 4.550 -0.002 0.000 0.332 90 Y C 0.121 176.021 175.900 -0.000 0.000 1.243 90 Y CA 0.468 58.540 58.100 -0.047 0.000 1.537 90 Y CB 0.259 38.688 38.460 -0.052 0.000 1.265 90 Y HN 0.583 nan 8.280 nan 0.000 0.572 91 N N 4.470 122.920 118.700 -0.418 0.000 2.605 91 N HA 0.386 5.125 4.740 -0.001 0.000 0.258 91 N C -0.332 174.842 175.510 -0.559 0.000 1.156 91 N CA 0.884 53.641 53.050 -0.489 0.000 1.008 91 N CB -0.322 37.742 38.487 -0.705 0.000 1.354 91 N HN 0.980 nan 8.380 nan 0.000 0.509 92 G N 0.069 108.806 108.800 -0.106 0.000 2.327 92 G HA2 0.235 4.195 3.960 -0.001 0.000 0.291 92 G HA3 0.235 4.195 3.960 -0.001 0.000 0.291 92 G C -1.575 173.451 174.900 0.209 0.000 1.290 92 G CA -0.305 44.853 45.100 0.098 0.000 0.857 92 G HN 0.529 nan 8.290 nan 0.000 0.520 93 S N -1.143 114.652 115.700 0.159 0.000 2.621 93 S HA 0.892 5.361 4.470 -0.001 0.000 0.302 93 S C -0.595 173.915 174.600 -0.151 0.000 1.093 93 S CA -0.781 57.403 58.200 -0.026 0.000 1.017 93 S CB 1.838 64.998 63.200 -0.067 0.000 1.077 93 S HN 0.911 nan 8.310 nan 0.000 0.517 94 L N 1.220 122.157 121.223 -0.476 0.000 2.401 94 L HA 0.718 5.058 4.340 -0.001 0.000 0.266 94 L C -1.481 174.981 176.870 -0.680 0.000 0.991 94 L CA -0.624 53.951 54.840 -0.441 0.000 0.818 94 L CB 1.568 43.546 42.059 -0.134 0.000 1.321 94 L HN 0.689 nan 8.230 nan 0.000 0.413 95 F N 2.327 122.206 119.950 -0.118 0.000 2.626 95 F HA 0.631 5.157 4.527 -0.002 0.000 0.311 95 F C -0.440 175.418 175.800 0.097 0.000 1.088 95 F CA -0.815 57.210 58.000 0.041 0.000 0.949 95 F CB 2.093 41.090 39.000 -0.005 0.000 1.322 95 F HN 0.061 nan 8.300 nan 0.000 0.461 96 I N 1.732 122.547 120.570 0.408 0.000 2.569 96 I HA 0.785 4.954 4.170 -0.001 0.000 0.296 96 I C -0.247 176.076 176.117 0.343 0.000 1.028 96 I CA -0.771 60.732 61.300 0.338 0.000 1.082 96 I CB 1.238 39.401 38.000 0.270 0.000 1.264 96 I HN 0.725 nan 8.210 nan 0.000 0.429 97 A N 6.116 129.096 122.820 0.267 0.000 2.486 97 A HA 0.942 5.261 4.320 -0.001 0.000 0.289 97 A C -0.763 176.919 177.584 0.164 0.000 1.176 97 A CA -0.751 51.419 52.037 0.220 0.000 0.757 97 A CB 2.455 21.605 19.000 0.249 0.000 1.337 97 A HN 0.719 nan 8.150 nan 0.000 0.423 98 R N 0.140 120.717 120.500 0.129 0.000 2.604 98 R HA 0.366 4.706 4.340 -0.001 0.000 0.281 98 R C -1.502 174.886 176.300 0.147 0.000 1.020 98 R CA -0.578 55.609 56.100 0.146 0.000 0.899 98 R CB 1.278 31.646 30.300 0.114 0.000 1.205 98 R HN 0.947 nan 8.270 nan 0.000 0.450 99 H N 2.677 121.823 119.070 0.128 0.000 2.610 99 H HA 0.033 4.588 4.556 -0.001 0.000 0.336 99 H C 0.340 175.723 175.328 0.092 0.000 1.087 99 H CA 0.612 56.729 56.048 0.115 0.000 1.405 99 H CB 1.763 31.617 29.762 0.152 0.000 1.460 99 H HN 0.841 nan 8.280 nan 0.000 0.538 100 E N 3.630 123.908 120.200 0.130 0.000 2.097 100 E HA -0.160 4.189 4.350 -0.001 0.000 0.196 100 E C 1.936 178.669 176.600 0.222 0.000 1.000 100 E CA 1.135 57.628 56.400 0.155 0.000 0.804 100 E CB 0.184 29.948 29.700 0.107 0.000 0.740 100 E HN 0.701 nan 8.360 nan 0.000 0.454 101 L N 0.247 121.693 121.223 0.371 0.000 2.131 101 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 101 L C 2.057 178.969 176.870 0.069 0.000 1.092 101 L CA 0.721 55.634 54.840 0.122 0.000 0.759 101 L CB -0.205 41.834 42.059 -0.032 0.000 0.903 101 L HN 0.248 nan 8.230 nan 0.000 0.435 102 L N -0.252 121.040 121.223 0.114 0.000 2.592 102 L HA -0.010 4.329 4.340 -0.001 0.000 0.227 102 L C 2.426 179.338 176.870 0.070 0.000 1.127 102 L CA -0.020 54.861 54.840 0.068 0.000 0.884 102 L CB -0.353 41.755 42.059 0.082 0.000 1.065 102 L HN 0.392 nan 8.230 nan 0.000 0.457 103 Q N 0.531 120.379 119.800 0.082 0.000 2.167 103 Q HA -0.159 4.180 4.340 -0.001 0.000 0.202 103 Q C 0.454 176.475 176.000 0.036 0.000 0.970 103 Q CA 1.477 57.317 55.803 0.061 0.000 0.855 103 Q CB -0.303 28.471 28.738 0.060 0.000 0.911 103 Q HN 0.496 nan 8.270 nan 0.000 0.438 104 N N 0.372 119.089 118.700 0.027 0.000 2.546 104 N HA 0.285 5.024 4.740 -0.001 0.000 0.286 104 N C -1.738 173.775 175.510 0.005 0.000 1.259 104 N CA -0.244 52.814 53.050 0.014 0.000 0.939 104 N CB 1.718 40.212 38.487 0.011 0.000 1.243 104 N HN -0.064 nan 8.380 nan 0.000 0.511 105 V N 1.765 121.681 119.914 0.004 0.000 2.569 105 V HA 0.240 4.359 4.120 -0.001 0.000 0.301 105 V C -0.657 175.431 176.094 -0.010 0.000 1.044 105 V CA -1.202 61.092 62.300 -0.009 0.000 0.874 105 V CB 1.508 33.321 31.823 -0.018 0.000 1.002 105 V HN 0.432 nan 8.190 nan 0.000 0.424 106 N N 2.531 121.223 118.700 -0.013 0.000 2.444 106 N HA 0.084 4.823 4.740 -0.001 0.000 0.255 106 N C 0.411 175.910 175.510 -0.019 0.000 1.255 106 N CA -0.346 52.696 53.050 -0.013 0.000 0.933 106 N CB 1.001 39.481 38.487 -0.013 0.000 1.143 106 N HN 0.512 nan 8.380 nan 0.000 0.453 107 D N -0.846 119.544 120.400 -0.016 0.000 2.271 107 D HA -0.166 4.473 4.640 -0.001 0.000 0.207 107 D C 0.238 176.522 176.300 -0.026 0.000 0.983 107 D CA 1.305 55.293 54.000 -0.020 0.000 0.878 107 D CB -0.085 40.706 40.800 -0.014 0.000 0.920 107 D HN 0.721 nan 8.370 nan 0.000 0.479 108 D N -1.123 119.263 120.400 -0.024 0.000 2.593 108 D HA 0.048 4.687 4.640 -0.001 0.000 0.241 108 D C 0.169 176.451 176.300 -0.030 0.000 1.257 108 D CA -0.294 53.691 54.000 -0.025 0.000 0.828 108 D CB -0.390 40.401 40.800 -0.015 0.000 1.049 108 D HN -0.120 nan 8.370 nan 0.000 0.490 109 S N -0.219 115.459 115.700 -0.036 0.000 2.580 109 S HA 0.023 4.493 4.470 -0.001 0.000 0.266 109 S C 0.521 175.090 174.600 -0.052 0.000 1.354 109 S CA -0.397 57.779 58.200 -0.041 0.000 1.008 109 S CB 1.120 64.293 63.200 -0.045 0.000 0.898 109 S HN 0.342 nan 8.310 nan 0.000 0.555 113 R N 1.948 122.372 120.500 -0.126 0.000 2.080 113 R HA -0.092 4.247 4.340 -0.001 0.000 0.236 113 R C 1.560 177.770 176.300 -0.151 0.000 1.137 113 R CA 2.398 58.427 56.100 -0.118 0.000 0.943 113 R CB -1.695 28.561 30.300 -0.073 0.000 0.846 113 R HN 0.544 nan 8.270 nan 0.000 0.431 114 N N 0.335 118.948 118.700 -0.145 0.000 2.244 114 N HA -0.087 4.652 4.740 -0.001 0.000 0.183 114 N C 1.818 177.201 175.510 -0.212 0.000 1.016 114 N CA 1.430 54.389 53.050 -0.151 0.000 0.866 114 N CB -0.219 38.191 38.487 -0.128 0.000 0.980 114 N HN 0.362 nan 8.380 nan 0.000 0.430 115 L N 0.848 121.909 121.223 -0.269 0.000 2.017 115 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 115 L C 1.899 178.546 176.870 -0.371 0.000 1.073 115 L CA 1.215 55.838 54.840 -0.362 0.000 0.745 115 L CB -0.433 41.357 42.059 -0.449 0.000 0.894 115 L HN -0.069 nan 8.230 nan 0.000 0.432 116 I N -0.121 120.213 120.570 -0.393 0.000 2.179 116 I HA -0.285 3.885 4.170 -0.001 0.000 0.242 116 I C 2.526 178.224 176.117 -0.699 0.000 1.088 116 I CA 1.403 62.333 61.300 -0.617 0.000 1.357 116 I CB -0.735 36.904 38.000 -0.602 0.000 1.051 116 I HN 0.323 nan 8.210 nan 0.000 0.409 117 K N 0.396 120.569 120.400 -0.378 0.000 2.034 117 K HA -0.228 4.091 4.320 -0.001 0.000 0.214 117 K C 2.090 178.632 176.600 -0.097 0.000 1.051 117 K CA 2.316 58.508 56.287 -0.158 0.000 0.931 117 K CB -0.259 32.190 32.500 -0.084 0.000 0.715 117 K HN 0.175 nan 8.250 nan 0.000 0.446 118 V N 0.670 120.500 119.914 -0.140 0.000 2.295 118 V HA -0.200 3.919 4.120 -0.001 0.000 0.246 118 V C 2.480 178.542 176.094 -0.053 0.000 1.049 118 V CA 2.154 64.398 62.300 -0.094 0.000 1.024 118 V CB -1.054 30.682 31.823 -0.146 0.000 0.648 118 V HN 0.661 nan 8.190 nan 0.000 0.447 119 G N -0.404 108.324 108.800 -0.119 0.000 2.446 119 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.217 119 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.217 119 G C 1.418 176.485 174.900 0.278 0.000 1.168 119 G CA 0.912 46.065 45.100 0.087 0.000 0.771 119 G HN 0.397 nan 8.290 nan 0.000 0.551 120 F N 2.379 122.367 119.950 0.065 0.000 2.126 120 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 120 F C 3.169 178.993 175.800 0.040 0.000 1.096 120 F CA 1.048 59.073 58.000 0.042 0.000 1.255 120 F CB -1.096 37.914 39.000 0.017 0.000 0.997 120 F HN 0.323 nan 8.300 nan 0.000 0.479 121 S N -0.080 115.756 115.700 0.227 0.000 2.442 121 S HA -0.132 4.337 4.470 -0.001 0.000 0.236 121 S C 1.772 176.453 174.600 0.134 0.000 1.007 121 S CA 0.973 59.258 58.200 0.142 0.000 0.965 121 S CB -0.810 62.448 63.200 0.097 0.000 0.773 121 S HN 0.450 nan 8.310 nan 0.000 0.504 122 L N 0.520 121.841 121.223 0.164 0.000 2.585 122 L HA 0.385 4.724 4.340 -0.001 0.000 0.226 122 L C 0.350 177.271 176.870 0.086 0.000 1.113 122 L CA -0.219 54.714 54.840 0.155 0.000 0.876 122 L CB -0.253 41.916 42.059 0.184 0.000 1.072 122 L HN 0.225 nan 8.230 nan 0.000 0.468 123 L N 2.422 123.693 121.223 0.080 0.000 2.559 123 L HA -0.040 4.299 4.340 -0.001 0.000 0.274 123 L C 0.233 177.082 176.870 -0.034 0.000 1.205 123 L CA 0.085 54.921 54.840 -0.006 0.000 0.907 123 L CB -0.119 41.949 42.059 0.015 0.000 1.153 123 L HN 0.385 nan 8.230 nan 0.000 0.490 124 N N 0.407 119.048 118.700 -0.098 0.000 3.002 124 N HA 0.304 5.043 4.740 -0.001 0.000 0.331 124 N C -0.543 174.897 175.510 -0.116 0.000 1.384 124 N CA -0.964 52.029 53.050 -0.095 0.000 0.780 124 N CB 1.222 39.635 38.487 -0.123 0.000 1.492 124 N HN 0.246 nan 8.380 nan 0.000 0.608 125 S N -1.345 114.297 115.700 -0.098 0.000 2.526 125 S HA 0.616 5.085 4.470 -0.001 0.000 0.245 125 S C 0.137 174.682 174.600 -0.091 0.000 1.103 125 S CA -0.096 58.055 58.200 -0.082 0.000 1.095 125 S CB -0.990 62.182 63.200 -0.048 0.000 0.826 125 S HN 1.086 nan 8.310 nan 0.000 0.468 126 G N 1.089 109.795 108.800 -0.157 0.000 2.663 126 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.686 126 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.686 126 G C -1.131 173.687 174.900 -0.137 0.000 1.246 126 G CA -1.137 43.873 45.100 -0.150 0.000 0.795 126 G HN 0.209 nan 8.290 nan 0.000 0.627 127 Y N 1.279 121.587 120.300 0.014 0.000 2.301 127 Y HA 0.464 5.013 4.550 -0.001 0.000 0.325 127 Y C 1.205 177.112 175.900 0.012 0.000 1.203 127 Y CA 0.046 58.158 58.100 0.021 0.000 1.255 127 Y CB 1.025 39.503 38.460 0.030 0.000 1.232 127 Y HN 0.878 nan 8.280 nan 0.000 0.501 128 D N 0.549 121.061 120.400 0.187 0.000 2.398 128 D HA 0.101 4.740 4.640 -0.001 0.000 0.247 128 D C 0.578 176.929 176.300 0.085 0.000 1.227 128 D CA -0.345 53.716 54.000 0.102 0.000 0.980 128 D CB 0.792 41.635 40.800 0.071 0.000 1.106 128 D HN 0.458 nan 8.370 nan 0.000 0.493 129 K N -0.178 120.253 120.400 0.051 0.000 2.032 129 K HA -0.237 4.082 4.320 -0.001 0.000 0.209 129 K C 1.771 178.384 176.600 0.022 0.000 1.048 129 K CA 1.682 57.990 56.287 0.034 0.000 0.927 129 K CB -0.438 32.075 32.500 0.023 0.000 0.712 129 K HN 0.475 nan 8.250 nan 0.000 0.441 130 N N 1.371 120.083 118.700 0.020 0.000 2.061 130 N HA -0.212 4.527 4.740 -0.001 0.000 0.193 130 N C 1.473 176.978 175.510 -0.009 0.000 1.030 130 N CA 1.818 54.873 53.050 0.008 0.000 0.856 130 N CB 0.052 38.547 38.487 0.012 0.000 1.023 130 N HN 0.244 nan 8.380 nan 0.000 0.424 131 E N -0.481 119.716 120.200 -0.005 0.000 2.107 131 E HA -0.081 4.268 4.350 -0.001 0.000 0.191 131 E C 2.069 178.574 176.600 -0.157 0.000 0.982 131 E CA 0.904 57.264 56.400 -0.066 0.000 0.809 131 E CB -0.050 29.645 29.700 -0.008 0.000 0.756 131 E HN 0.467 nan 8.360 nan 0.000 0.459 132 I N 1.401 121.916 120.570 -0.092 0.000 2.127 132 I HA -0.310 3.860 4.170 -0.001 0.000 0.241 132 I C 2.601 178.681 176.117 -0.062 0.000 1.075 132 I CA 1.130 62.377 61.300 -0.088 0.000 1.334 132 I CB -0.388 37.614 38.000 0.003 0.000 1.040 132 I HN 0.085 nan 8.210 nan 0.000 0.405 133 A N 0.120 122.921 122.820 -0.032 0.000 1.892 133 A HA -0.312 4.008 4.320 -0.001 0.000 0.218 133 A C 2.270 179.835 177.584 -0.031 0.000 1.188 133 A CA 1.979 54.004 52.037 -0.020 0.000 0.631 133 A CB -0.771 18.223 19.000 -0.010 0.000 0.822 133 A HN 0.516 nan 8.150 nan 0.000 0.447 134 Q N -0.822 118.949 119.800 -0.049 0.000 2.084 134 Q HA -0.101 4.238 4.340 -0.001 0.000 0.202 134 Q C 2.102 178.063 176.000 -0.065 0.000 0.978 134 Q CA 1.526 57.297 55.803 -0.054 0.000 0.844 134 Q CB -0.285 28.414 28.738 -0.064 0.000 0.898 134 Q HN 0.769 nan 8.270 nan 0.000 0.426 135 I N -0.169 120.336 120.570 -0.108 0.000 2.202 135 I HA -0.242 3.927 4.170 -0.001 0.000 0.242 135 I C 2.172 178.276 176.117 -0.023 0.000 1.091 135 I CA 0.823 62.062 61.300 -0.101 0.000 1.368 135 I CB -0.206 37.678 38.000 -0.193 0.000 1.058 135 I HN 0.027 nan 8.210 nan 0.000 0.410 136 V N 1.062 120.969 119.914 -0.012 0.000 2.407 136 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 136 V C 2.694 178.809 176.094 0.035 0.000 1.055 136 V CA 1.853 64.171 62.300 0.029 0.000 1.049 136 V CB -1.062 30.778 31.823 0.028 0.000 0.662 136 V HN 0.482 nan 8.190 nan 0.000 0.455 137 A N 0.042 122.871 122.820 0.015 0.000 1.902 137 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 137 A C 2.403 180.005 177.584 0.030 0.000 1.181 137 A CA 1.717 53.765 52.037 0.019 0.000 0.623 137 A CB -0.500 18.503 19.000 0.005 0.000 0.818 137 A HN 0.475 nan 8.150 nan 0.000 0.443 138 R N -0.584 119.927 120.500 0.020 0.000 2.096 138 R HA -0.082 4.258 4.340 -0.001 0.000 0.235 138 R C 1.992 178.341 176.300 0.082 0.000 1.127 138 R CA 1.492 57.608 56.100 0.026 0.000 0.968 138 R CB -0.543 29.751 30.300 -0.009 0.000 0.861 138 R HN 0.605 nan 8.270 nan 0.000 0.440 139 I N -0.194 120.450 120.570 0.124 0.000 2.127 139 I HA -0.220 3.949 4.170 -0.001 0.000 0.241 139 I C 2.519 178.759 176.117 0.205 0.000 1.075 139 I CA 1.675 63.127 61.300 0.255 0.000 1.334 139 I CB -0.681 37.463 38.000 0.240 0.000 1.040 139 I HN 0.306 nan 8.210 nan 0.000 0.405 140 G N 0.570 109.436 108.800 0.111 0.000 2.443 140 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.219 140 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.219 140 G C 1.619 176.561 174.900 0.070 0.000 1.131 140 G CA 0.275 45.418 45.100 0.072 0.000 0.775 140 G HN 0.289 nan 8.290 nan 0.000 0.547 141 L N 0.334 121.600 121.223 0.072 0.000 2.558 141 L HA 0.235 4.574 4.340 -0.001 0.000 0.225 141 L C 2.148 179.065 176.870 0.078 0.000 1.128 141 L CA 0.370 55.245 54.840 0.058 0.000 0.868 141 L CB 0.003 42.084 42.059 0.037 0.000 1.006 141 L HN 0.321 nan 8.230 nan 0.000 0.454 142 G N 1.095 109.977 108.800 0.135 0.000 2.212 142 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.267 142 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.267 142 G C 0.356 175.292 174.900 0.060 0.000 1.002 142 G CA 0.246 45.445 45.100 0.166 0.000 0.729 142 G HN 0.350 nan 8.290 nan 0.000 0.517 143 I N 0.996 121.583 120.570 0.028 0.000 2.519 143 I HA 0.482 4.651 4.170 -0.001 0.000 0.287 143 I C 1.434 177.522 176.117 -0.048 0.000 1.047 143 I CA 0.035 61.330 61.300 -0.010 0.000 1.381 143 I CB 1.142 39.138 38.000 -0.006 0.000 1.417 143 I HN 0.133 nan 8.210 nan 0.000 0.540 144 G N 4.943 113.705 108.800 -0.063 0.000 2.543 144 G HA2 0.535 4.494 3.960 -0.001 0.000 0.290 144 G HA3 0.535 4.494 3.960 -0.001 0.000 0.290 144 G C -0.473 174.386 174.900 -0.067 0.000 1.310 144 G CA -0.763 44.287 45.100 -0.083 0.000 1.025 144 G HN 0.743 nan 8.290 nan 0.000 0.502 145 R N -2.485 117.970 120.500 -0.075 0.000 2.643 145 R HA 0.649 4.988 4.340 -0.001 0.000 0.272 145 R C 0.629 176.890 176.300 -0.065 0.000 0.995 145 R CA -0.282 55.768 56.100 -0.084 0.000 1.032 145 R CB -0.295 29.922 30.300 -0.139 0.000 1.126 145 R HN 0.807 nan 8.270 nan 0.000 0.505 146 H N -0.082 118.951 119.070 -0.061 0.000 2.889 146 H HA 0.121 4.676 4.556 -0.001 0.000 0.383 146 H C 1.698 177.005 175.328 -0.035 0.000 1.433 146 H CA 0.569 56.592 56.048 -0.041 0.000 1.461 146 H CB -0.209 29.532 29.762 -0.036 0.000 1.475 146 H HN 0.950 nan 8.280 nan 0.000 0.611 147 E N -0.471 119.719 120.200 -0.017 0.000 2.007 147 E HA -0.003 4.346 4.350 -0.001 0.000 0.203 147 E C 1.623 178.226 176.600 0.005 0.000 1.020 147 E CA 2.108 58.507 56.400 -0.002 0.000 0.845 147 E CB -1.169 28.534 29.700 0.004 0.000 0.779 147 E HN 1.363 nan 8.360 nan 0.000 0.466 148 D N 0.942 121.347 120.400 0.007 0.000 3.018 148 D HA 0.314 4.953 4.640 -0.001 0.000 0.331 148 D C -0.114 176.187 176.300 0.001 0.000 1.334 148 D CA -0.027 53.986 54.000 0.021 0.000 0.900 148 D CB -0.462 40.361 40.800 0.039 0.000 1.059 148 D HN 0.418 nan 8.370 nan 0.000 0.498 149 N N 0.633 119.308 118.700 -0.041 0.000 2.518 149 N HA 0.087 4.826 4.740 -0.001 0.000 0.283 149 N C -0.441 174.987 175.510 -0.136 0.000 1.119 149 N CA -0.234 52.775 53.050 -0.068 0.000 0.983 149 N CB 1.146 39.581 38.487 -0.087 0.000 1.139 149 N HN 0.172 nan 8.380 nan 0.000 0.465 150 N N 1.904 120.561 118.700 -0.072 0.000 2.321 150 N HA 0.103 4.842 4.740 -0.001 0.000 0.242 150 N C -1.046 174.463 175.510 -0.001 0.000 1.141 150 N CA 0.055 53.090 53.050 -0.024 0.000 0.864 150 N CB 0.494 39.097 38.487 0.194 0.000 1.100 150 N HN 0.598 nan 8.380 nan 0.000 0.510 151 E N 0.409 120.487 120.200 -0.204 0.000 2.113 151 E HA 0.271 4.620 4.350 -0.001 0.000 0.273 151 E C -1.030 175.423 176.600 -0.245 0.000 0.924 151 E CA -0.403 55.934 56.400 -0.105 0.000 0.764 151 E CB 1.043 30.635 29.700 -0.180 0.000 1.104 151 E HN 0.119 nan 8.360 nan 0.000 0.406 152 Y N 1.847 122.227 120.300 0.133 0.000 2.376 152 Y HA 0.365 4.914 4.550 -0.001 0.000 0.340 152 Y C 0.282 176.262 175.900 0.134 0.000 0.965 152 Y CA -0.922 57.278 58.100 0.167 0.000 1.078 152 Y CB 1.102 39.742 38.460 0.299 0.000 1.193 152 Y HN 0.385 nan 8.280 nan 0.000 0.452 153 I N 3.073 123.783 120.570 0.234 0.000 2.696 153 I HA -0.100 4.069 4.170 -0.001 0.000 0.284 153 I C 1.517 177.802 176.117 0.279 0.000 1.129 153 I CA -0.234 61.189 61.300 0.205 0.000 1.410 153 I CB 0.742 38.807 38.000 0.109 0.000 1.399 153 I HN 0.973 nan 8.210 nan 0.000 0.579 154 C N 1.641 121.109 119.300 0.280 0.000 2.363 154 C HA -0.215 4.244 4.460 -0.001 0.000 0.274 154 C C 2.851 177.963 174.990 0.203 0.000 1.183 154 C CA 1.197 60.366 59.018 0.252 0.000 1.771 154 C CB -1.912 25.946 27.740 0.196 0.000 2.059 154 C HN 0.952 nan 8.230 nan 0.000 0.455 155 S N 1.623 117.403 115.700 0.134 0.000 2.402 155 S HA -0.171 4.298 4.470 -0.001 0.000 0.229 155 S C 1.623 176.278 174.600 0.092 0.000 1.021 155 S CA 1.561 59.795 58.200 0.057 0.000 0.974 155 S CB -0.820 62.388 63.200 0.012 0.000 0.800 155 S HN 0.798 nan 8.310 nan 0.000 0.484 156 E N 0.516 120.807 120.200 0.152 0.000 2.118 156 E HA -0.106 4.243 4.350 -0.001 0.000 0.195 156 E C 1.689 178.473 176.600 0.307 0.000 0.992 156 E CA 1.343 57.880 56.400 0.229 0.000 0.804 156 E CB -0.299 29.569 29.700 0.280 0.000 0.741 156 E HN 0.682 nan 8.360 nan 0.000 0.458 157 F N 0.926 120.960 119.950 0.139 0.000 2.128 157 F HA -0.143 4.382 4.527 -0.002 0.000 0.295 157 F C 2.048 177.851 175.800 0.006 0.000 1.100 157 F CA 0.871 58.816 58.000 -0.093 0.000 1.260 157 F CB -0.254 38.674 39.000 -0.120 0.000 1.009 157 F HN -0.227 nan 8.300 nan 0.000 0.476 158 V N 0.971 120.871 119.914 -0.023 0.000 2.407 158 V HA -0.327 3.792 4.120 -0.001 0.000 0.248 158 V C 2.186 178.366 176.094 0.144 0.000 1.055 158 V CA 2.216 64.510 62.300 -0.010 0.000 1.049 158 V CB -1.081 30.793 31.823 0.085 0.000 0.662 158 V HN 0.449 nan 8.190 nan 0.000 0.455 159 N N 0.014 118.802 118.700 0.147 0.000 2.142 159 N HA -0.174 4.565 4.740 -0.001 0.000 0.186 159 N C 1.864 177.472 175.510 0.163 0.000 1.023 159 N CA 1.228 54.443 53.050 0.275 0.000 0.852 159 N CB -0.111 38.514 38.487 0.231 0.000 0.998 159 N HN 0.333 nan 8.380 nan 0.000 0.424 160 E N 0.067 120.291 120.200 0.040 0.000 2.085 160 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 160 E C 2.168 178.710 176.600 -0.096 0.000 0.994 160 E CA 0.863 57.258 56.400 -0.009 0.000 0.801 160 E CB -0.667 29.023 29.700 -0.017 0.000 0.743 160 E HN 0.470 nan 8.360 nan 0.000 0.453 161 C N -0.029 119.128 119.300 -0.238 0.000 2.436 161 C HA -0.119 4.341 4.460 -0.001 0.000 0.277 161 C C 2.548 177.404 174.990 -0.224 0.000 1.241 161 C CA 0.417 59.254 59.018 -0.302 0.000 1.721 161 C CB -1.391 26.058 27.740 -0.485 0.000 2.043 161 C HN 0.314 nan 8.230 nan 0.000 0.472 162 F N 1.274 121.142 119.950 -0.138 0.000 2.234 162 F HA -0.090 4.436 4.527 -0.001 0.000 0.299 162 F C 2.409 178.105 175.800 -0.173 0.000 1.087 162 F CA 1.746 59.652 58.000 -0.156 0.000 1.340 162 F CB -0.471 38.445 39.000 -0.141 0.000 1.031 162 F HN 0.201 nan 8.300 nan 0.000 0.500 163 K N 0.596 121.030 120.400 0.057 0.000 2.032 163 K HA -0.189 4.130 4.320 -0.001 0.000 0.209 163 K C 1.516 178.093 176.600 -0.039 0.000 1.048 163 K CA 1.334 57.621 56.287 0.001 0.000 0.927 163 K CB 0.005 32.524 32.500 0.031 0.000 0.712 163 K HN -0.045 nan 8.250 nan 0.000 0.441 164 K N 1.063 121.428 120.400 -0.058 0.000 2.569 164 K HA -0.002 4.317 4.320 -0.001 0.000 0.193 164 K C 1.259 177.796 176.600 -0.104 0.000 1.026 164 K CA 0.475 56.719 56.287 -0.072 0.000 1.093 164 K CB 0.071 32.529 32.500 -0.069 0.000 0.849 164 K HN 0.516 nan 8.250 nan 0.000 0.509 165 I N -5.206 115.287 120.570 -0.128 0.000 3.947 165 I HA 0.356 4.525 4.170 -0.001 0.000 0.327 165 I C 0.771 176.815 176.117 -0.122 0.000 1.519 165 I CA -0.070 61.146 61.300 -0.141 0.000 1.122 165 I CB 0.800 38.678 38.000 -0.203 0.000 1.146 165 I HN 0.082 nan 8.210 nan 0.000 0.442 166 G N 1.378 110.118 108.800 -0.099 0.000 2.258 166 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.233 166 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.233 166 G C 0.204 175.033 174.900 -0.119 0.000 1.006 166 G CA 0.041 45.084 45.100 -0.095 0.000 0.620 166 G HN 0.267 nan 8.290 nan 0.000 0.511 167 V N 2.426 122.250 119.914 -0.150 0.000 2.415 167 V HA 0.572 4.691 4.120 -0.001 0.000 0.267 167 V C 0.784 176.701 176.094 -0.294 0.000 1.042 167 V CA 0.835 62.988 62.300 -0.244 0.000 1.000 167 V CB 0.251 31.886 31.823 -0.312 0.000 1.015 167 V HN 0.848 nan 8.190 nan 0.000 0.478 168 E N 4.998 125.049 120.200 -0.249 0.000 2.242 168 E HA 0.674 5.023 4.350 -0.001 0.000 0.275 168 E C -0.879 175.568 176.600 -0.254 0.000 1.002 168 E CA -0.554 55.738 56.400 -0.180 0.000 0.841 168 E CB 1.272 30.944 29.700 -0.048 0.000 1.109 168 E HN 0.443 nan 8.360 nan 0.000 0.394 177 I N 1.801 122.142 120.570 -0.382 0.000 2.702 177 I HA 0.648 4.817 4.170 -0.001 0.000 0.287 177 I C -2.041 173.856 176.117 -0.368 0.000 1.342 177 I CA -0.532 60.590 61.300 -0.297 0.000 1.063 177 I CB 1.309 39.227 38.000 -0.137 0.000 1.331 177 I HN 0.700 nan 8.210 nan 0.000 0.427 178 F N 7.615 127.563 119.950 -0.003 0.000 2.457 178 F HA 0.594 5.120 4.527 -0.001 0.000 0.330 178 F C -1.606 174.189 175.800 -0.009 0.000 1.069 178 F CA -1.815 56.197 58.000 0.020 0.000 1.009 178 F CB 0.330 39.354 39.000 0.039 0.000 1.276 178 F HN 0.288 nan 8.300 nan 0.000 0.492 179 P HA -0.221 nan 4.420 nan 0.000 0.216 179 P C 1.439 178.713 177.300 -0.043 0.000 1.150 179 P CA 1.565 64.679 63.100 0.023 0.000 0.843 179 P CB 0.226 31.973 31.700 0.078 0.000 0.787 180 E N -0.802 119.463 120.200 0.107 0.000 2.070 180 E HA -0.270 4.079 4.350 -0.001 0.000 0.197 180 E C 2.076 178.696 176.600 0.033 0.000 1.004 180 E CA 1.576 58.032 56.400 0.094 0.000 0.805 180 E CB -1.151 28.640 29.700 0.153 0.000 0.744 180 E HN 0.356 nan 8.360 nan 0.000 0.451 181 H N -0.465 118.593 119.070 -0.020 0.000 2.421 181 H HA -0.081 4.474 4.556 -0.002 0.000 0.298 181 H C 2.118 177.338 175.328 -0.181 0.000 1.087 181 H CA 1.682 57.700 56.048 -0.050 0.000 1.330 181 H CB 0.069 29.826 29.762 -0.008 0.000 1.388 181 H HN 0.271 nan 8.280 nan 0.000 0.526 182 I N 0.082 120.481 120.570 -0.284 0.000 2.233 182 I HA -0.186 3.983 4.170 -0.001 0.000 0.243 182 I C 2.927 178.814 176.117 -0.383 0.000 1.093 182 I CA 0.834 61.780 61.300 -0.590 0.000 1.380 182 I CB -0.339 37.200 38.000 -0.768 0.000 1.067 182 I HN 0.165 nan 8.210 nan 0.000 0.413 183 A N 0.836 123.417 122.820 -0.398 0.000 1.940 183 A HA -0.157 4.162 4.320 -0.001 0.000 0.219 183 A C 2.419 179.937 177.584 -0.110 0.000 1.176 183 A CA 1.952 53.763 52.037 -0.377 0.000 0.631 183 A CB -0.747 17.735 19.000 -0.863 0.000 0.814 183 A HN 0.444 nan 8.150 nan 0.000 0.446 184 A N -0.768 121.979 122.820 -0.121 0.000 2.167 184 A HA 0.054 4.373 4.320 -0.001 0.000 0.214 184 A C 0.998 178.506 177.584 -0.126 0.000 1.151 184 A CA 0.456 52.442 52.037 -0.085 0.000 0.735 184 A CB -0.351 18.597 19.000 -0.087 0.000 0.802 184 A HN 0.521 nan 8.150 nan 0.000 0.467 185 D N -0.517 119.799 120.400 -0.139 0.000 2.458 185 D HA 0.147 4.787 4.640 -0.001 0.000 0.243 185 D C 1.386 177.598 176.300 -0.147 0.000 1.146 185 D CA 0.896 54.832 54.000 -0.108 0.000 0.877 185 D CB 0.502 41.337 40.800 0.058 0.000 1.176 185 D HN 0.523 nan 8.370 nan 0.000 0.461 186 H N 3.344 122.280 119.070 -0.224 0.000 2.460 186 H HA -0.152 4.403 4.556 -0.001 0.000 0.297 186 H C 1.364 176.447 175.328 -0.409 0.000 1.103 186 H CA 2.304 58.157 56.048 -0.325 0.000 1.292 186 H CB -0.715 28.810 29.762 -0.394 0.000 1.376 186 H HN 0.714 nan 8.280 nan 0.000 0.531 187 H N -1.317 117.642 119.070 -0.186 0.000 2.539 187 H HA 0.399 4.954 4.556 -0.001 0.000 0.269 187 H C -0.047 175.005 175.328 -0.460 0.000 0.980 187 H CA 0.258 56.102 56.048 -0.340 0.000 1.152 187 H CB 0.710 30.186 29.762 -0.478 0.000 1.407 187 H HN 0.431 nan 8.280 nan 0.000 0.564 188 V N 2.694 122.486 119.914 -0.202 0.000 2.350 188 V HA 0.186 4.305 4.120 -0.001 0.000 0.276 188 V C -0.335 175.698 176.094 -0.101 0.000 1.028 188 V CA -0.512 61.709 62.300 -0.131 0.000 0.860 188 V CB 1.178 32.964 31.823 -0.063 0.000 0.990 188 V HN 0.257 nan 8.190 nan 0.000 0.453 189 L N 7.781 128.960 121.223 -0.073 0.000 2.296 189 L HA 0.508 4.847 4.340 -0.001 0.000 0.286 189 L C -2.428 174.383 176.870 -0.099 0.000 1.023 189 L CA -1.933 52.847 54.840 -0.102 0.000 0.812 189 L CB 1.817 43.842 42.059 -0.058 0.000 1.223 189 L HN 0.389 nan 8.230 nan 0.000 0.421 190 P HA 0.186 nan 4.420 nan 0.000 0.268 190 P C 0.235 177.508 177.300 -0.046 0.000 1.205 190 P CA 0.069 63.009 63.100 -0.266 0.000 0.771 190 P CB 1.312 32.581 31.700 -0.719 0.000 0.858 191 I N 0.795 121.422 120.570 0.094 0.000 3.366 191 I HA 0.344 4.513 4.170 -0.001 0.000 0.267 191 I C 0.664 176.858 176.117 0.128 0.000 1.149 191 I CA 0.363 61.721 61.300 0.097 0.000 1.436 191 I CB 0.321 38.391 38.000 0.117 0.000 1.379 191 I HN 0.343 nan 8.210 nan 0.000 0.460 192 A N 0.514 123.463 122.820 0.215 0.000 2.599 192 A HA 0.423 4.742 4.320 -0.001 0.000 0.294 192 A C -1.255 176.508 177.584 0.299 0.000 1.055 192 A CA -0.406 51.759 52.037 0.214 0.000 0.683 192 A CB 1.132 20.217 19.000 0.141 0.000 1.278 192 A HN 0.143 nan 8.150 nan 0.000 0.412 193 Q N 1.193 121.131 119.800 0.230 0.000 2.235 193 Q HA 0.623 4.962 4.340 -0.001 0.000 0.250 193 Q C -0.968 175.007 176.000 -0.042 0.000 0.909 193 Q CA -0.470 55.311 55.803 -0.036 0.000 0.910 193 Q CB 0.665 29.342 28.738 -0.102 0.000 1.223 193 Q HN 0.644 nan 8.270 nan 0.000 0.432 194 I N 3.451 123.959 120.570 -0.103 0.000 2.371 194 I HA 0.118 4.287 4.170 -0.001 0.000 0.290 194 I C 0.777 176.887 176.117 -0.011 0.000 1.028 194 I CA -0.228 61.084 61.300 0.019 0.000 1.345 194 I CB 0.920 38.983 38.000 0.105 0.000 1.407 194 I HN 0.763 nan 8.210 nan 0.000 0.501 195 E N 0.000 120.222 120.200 0.036 0.000 2.725 195 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 195 E CA 0.000 56.416 56.400 0.027 0.000 0.976 195 E CB 0.000 29.728 29.700 0.047 0.000 0.812 195 E HN 0.000 nan 8.360 nan 0.000 0.440