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 2a57_1_B DATA FIRST_RESID 13 DATA SEQUENCE LKGPELRILI VHARYNLQAI EPLVKGAVET MIEKHDVKLE NIDIESVPGS DATA SEQUENCE WELPQGIRAS IARNTYDAVI GIGVLIKGST MHFEYISEAV VHGLMRVGLD DATA SEQUENCE SGVPVILGLL TVLNEEQALY RAGLNGGHNH GNDWGSAAVE MGLKAL 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.983 176.870 0.189 0.000 1.165 13 L CA 0.000 54.922 54.840 0.137 0.000 0.813 13 L CB 0.000 42.156 42.059 0.162 0.000 0.961 14 K N 1.610 122.079 120.400 0.114 0.000 2.318 14 K HA 0.824 5.144 4.320 0.000 0.000 0.249 14 K C -0.128 176.526 176.600 0.089 0.000 0.942 14 K CA -0.874 55.478 56.287 0.109 0.000 0.808 14 K CB 2.987 35.520 32.500 0.054 0.000 1.189 14 K HN 0.684 nan 8.250 nan 0.000 0.428 15 G N 2.539 111.393 108.800 0.091 0.000 3.881 15 G HA2 0.303 4.263 3.960 0.000 0.000 0.319 15 G HA3 0.303 4.263 3.960 0.000 0.000 0.319 15 G C -2.317 172.614 174.900 0.052 0.000 1.472 15 G CA -1.045 44.091 45.100 0.060 0.000 0.851 15 G HN 0.255 nan 8.290 nan 0.000 0.495 16 P HA -0.041 nan 4.420 nan 0.000 0.219 16 P C 1.303 178.621 177.300 0.030 0.000 1.150 16 P CA 0.966 64.087 63.100 0.036 0.000 0.814 16 P CB 0.486 32.203 31.700 0.028 0.000 0.787 17 E N -0.983 119.233 120.200 0.026 0.000 2.476 17 E HA 0.078 4.428 4.350 0.000 0.000 0.191 17 E C 0.225 176.838 176.600 0.022 0.000 1.064 17 E CA -0.168 56.244 56.400 0.020 0.000 0.866 17 E CB -0.172 29.537 29.700 0.014 0.000 0.952 17 E HN 0.299 nan 8.360 nan 0.000 0.492 18 L N 1.521 122.763 121.223 0.032 0.000 2.349 18 L HA 0.271 4.611 4.340 0.000 0.000 0.275 18 L C 0.409 177.310 176.870 0.053 0.000 1.115 18 L CA -0.127 54.736 54.840 0.039 0.000 0.820 18 L CB 0.793 42.876 42.059 0.039 0.000 1.135 18 L HN -0.114 nan 8.230 nan 0.000 0.445 19 R N 3.977 124.518 120.500 0.069 0.000 2.343 19 R HA 0.570 4.910 4.340 0.000 0.000 0.320 19 R C -1.001 175.430 176.300 0.218 0.000 0.956 19 R CA -0.720 55.450 56.100 0.117 0.000 0.836 19 R CB 1.633 31.959 30.300 0.043 0.000 1.151 19 R HN 0.384 nan 8.270 nan 0.000 0.450 20 I N 4.250 124.945 120.570 0.207 0.000 2.474 20 I HA 0.337 4.507 4.170 0.000 0.000 0.294 20 I C -0.462 175.680 176.117 0.041 0.000 1.005 20 I CA -1.119 60.259 61.300 0.129 0.000 1.113 20 I CB 1.589 39.623 38.000 0.056 0.000 1.289 20 I HN 0.405 nan 8.210 nan 0.000 0.436 21 L N 7.282 128.364 121.223 -0.234 0.000 2.329 21 L HA 0.643 4.983 4.340 0.000 0.000 0.279 21 L C -0.941 175.782 176.870 -0.244 0.000 1.014 21 L CA -0.129 54.404 54.840 -0.511 0.000 0.814 21 L CB 1.360 42.673 42.059 -1.243 0.000 1.257 21 L HN 0.413 nan 8.230 nan 0.000 0.424 22 I N 5.699 126.177 120.570 -0.153 0.000 2.439 22 I HA 0.399 4.569 4.170 0.000 0.000 0.283 22 I C -1.075 175.014 176.117 -0.047 0.000 1.023 22 I CA -0.700 60.566 61.300 -0.056 0.000 1.100 22 I CB 1.946 39.966 38.000 0.032 0.000 1.238 22 I HN 0.286 nan 8.210 nan 0.000 0.445 23 V N 5.869 125.743 119.914 -0.066 0.000 2.459 23 V HA 0.480 4.600 4.120 0.000 0.000 0.295 23 V C -0.673 175.411 176.094 -0.017 0.000 1.029 23 V CA -0.593 61.653 62.300 -0.090 0.000 0.874 23 V CB 1.551 33.303 31.823 -0.118 0.000 0.985 23 V HN 0.839 nan 8.190 nan 0.000 0.438 24 H N 2.224 121.287 119.070 -0.011 0.000 2.851 24 H HA 0.896 5.452 4.556 0.000 0.000 0.372 24 H C -0.338 175.010 175.328 0.033 0.000 1.158 24 H CA -0.249 55.807 56.048 0.012 0.000 1.159 24 H CB 1.480 31.263 29.762 0.035 0.000 1.757 24 H HN 0.795 nan 8.280 nan 0.000 0.546 25 A N 1.898 124.830 122.820 0.187 0.000 2.249 25 A HA 0.467 4.787 4.320 0.000 0.000 0.281 25 A C 0.700 178.472 177.584 0.313 0.000 1.127 25 A CA -0.791 51.349 52.037 0.171 0.000 0.833 25 A CB 0.498 19.593 19.000 0.157 0.000 1.140 25 A HN 0.888 nan 8.150 nan 0.000 0.502 26 R N -1.545 119.117 120.500 0.269 0.000 2.437 26 R HA 0.134 4.474 4.340 0.000 0.000 0.257 26 R C -0.912 175.512 176.300 0.207 0.000 0.927 26 R CA -0.074 56.169 56.100 0.239 0.000 1.078 26 R CB 0.170 30.566 30.300 0.159 0.000 1.161 26 R HN 0.675 nan 8.270 nan 0.000 0.529 27 Y N 1.914 122.273 120.300 0.098 0.000 2.397 27 Y HA -0.015 4.535 4.550 -0.000 0.000 0.335 27 Y C 0.726 176.673 175.900 0.077 0.000 1.213 27 Y CA 0.183 58.332 58.100 0.082 0.000 1.391 27 Y CB 0.404 38.918 38.460 0.090 0.000 1.293 27 Y HN 0.177 nan 8.280 nan 0.000 0.557 28 N N 0.961 119.769 118.700 0.180 0.000 2.727 28 N HA -0.249 4.491 4.740 0.000 0.000 0.249 28 N C 0.514 176.079 175.510 0.092 0.000 1.048 28 N CA 0.215 53.341 53.050 0.126 0.000 0.714 28 N CB -0.875 37.705 38.487 0.154 0.000 0.959 28 N HN 0.455 nan 8.380 nan 0.000 0.544 29 L N 0.713 121.976 121.223 0.067 0.000 2.189 29 L HA -0.202 4.138 4.340 0.000 0.000 0.214 29 L C 2.380 179.261 176.870 0.020 0.000 1.097 29 L CA 1.978 56.845 54.840 0.045 0.000 0.764 29 L CB -0.485 41.593 42.059 0.032 0.000 0.900 29 L HN 0.500 nan 8.230 nan 0.000 0.436 30 Q N -1.628 118.185 119.800 0.022 0.000 2.291 30 Q HA -0.138 4.202 4.340 0.000 0.000 0.205 30 Q C 1.882 177.889 176.000 0.011 0.000 0.970 30 Q CA 1.315 57.126 55.803 0.012 0.000 0.876 30 Q CB 0.098 28.845 28.738 0.015 0.000 0.935 30 Q HN 0.598 nan 8.270 nan 0.000 0.455 31 A N -0.078 122.758 122.820 0.026 0.000 2.014 31 A HA 0.056 4.376 4.320 0.000 0.000 0.210 31 A C 1.775 179.371 177.584 0.021 0.000 1.188 31 A CA -0.009 52.044 52.037 0.026 0.000 0.731 31 A CB -0.006 19.023 19.000 0.049 0.000 0.858 31 A HN 0.324 nan 8.150 nan 0.000 0.464 32 I N 0.821 121.406 120.570 0.025 0.000 2.099 32 I HA -0.261 3.909 4.170 0.000 0.000 0.239 32 I C 2.304 178.378 176.117 -0.071 0.000 1.066 32 I CA 1.808 63.105 61.300 -0.004 0.000 1.324 32 I CB -1.625 36.362 38.000 -0.021 0.000 1.037 32 I HN 0.456 nan 8.210 nan 0.000 0.401 33 E N 0.602 120.749 120.200 -0.087 0.000 2.048 33 E HA -0.234 4.116 4.350 0.000 0.000 0.202 33 E C -0.338 176.222 176.600 -0.066 0.000 1.021 33 E CA 1.902 58.245 56.400 -0.095 0.000 0.825 33 E CB -1.223 28.439 29.700 -0.064 0.000 0.756 33 E HN 0.407 nan 8.360 nan 0.000 0.454 34 P HA -0.184 nan 4.420 nan 0.000 0.216 34 P C 1.234 178.493 177.300 -0.069 0.000 1.150 34 P CA 1.209 64.275 63.100 -0.057 0.000 0.843 34 P CB -0.010 31.656 31.700 -0.057 0.000 0.787 35 L N -1.444 119.748 121.223 -0.051 0.000 2.005 35 L HA -0.145 4.195 4.340 0.000 0.000 0.207 35 L C 2.413 179.289 176.870 0.009 0.000 1.072 35 L CA 1.360 56.178 54.840 -0.036 0.000 0.744 35 L CB -1.260 40.855 42.059 0.092 0.000 0.895 35 L HN -0.138 nan 8.230 nan 0.000 0.433 36 V N -0.135 119.782 119.914 0.005 0.000 2.255 36 V HA -0.313 3.807 4.120 0.000 0.000 0.247 36 V C 2.585 178.680 176.094 0.002 0.000 1.051 36 V CA 1.795 64.101 62.300 0.009 0.000 1.018 36 V CB -0.540 31.237 31.823 -0.076 0.000 0.641 36 V HN 0.335 nan 8.190 nan 0.000 0.445 37 K N 0.995 121.380 120.400 -0.025 0.000 2.001 37 K HA -0.156 4.164 4.320 0.000 0.000 0.214 37 K C 2.193 178.779 176.600 -0.022 0.000 1.050 37 K CA 1.841 58.115 56.287 -0.021 0.000 0.934 37 K CB -1.474 31.008 32.500 -0.031 0.000 0.718 37 K HN 0.489 nan 8.250 nan 0.000 0.443 38 G N 0.254 109.023 108.800 -0.050 0.000 2.469 38 G HA2 -0.293 3.667 3.960 0.000 0.000 0.219 38 G HA3 -0.293 3.667 3.960 0.000 0.000 0.219 38 G C 1.641 176.517 174.900 -0.039 0.000 1.150 38 G CA 1.390 46.447 45.100 -0.070 0.000 0.763 38 G HN 0.410 nan 8.290 nan 0.000 0.561 39 A N -0.004 122.810 122.820 -0.011 0.000 1.877 39 A HA 0.058 4.378 4.320 0.000 0.000 0.216 39 A C 2.646 180.258 177.584 0.047 0.000 1.186 39 A CA 2.012 54.075 52.037 0.044 0.000 0.620 39 A CB -0.724 18.346 19.000 0.116 0.000 0.822 39 A HN 0.278 nan 8.150 nan 0.000 0.443 40 V N 0.054 119.992 119.914 0.039 0.000 2.237 40 V HA -0.283 3.837 4.120 0.000 0.000 0.245 40 V C 2.424 178.542 176.094 0.040 0.000 1.046 40 V CA 2.325 64.650 62.300 0.041 0.000 1.007 40 V CB -1.042 30.801 31.823 0.034 0.000 0.638 40 V HN 0.644 nan 8.190 nan 0.000 0.445 41 E N 0.002 120.217 120.200 0.024 0.000 2.065 41 E HA -0.258 4.092 4.350 0.000 0.000 0.201 41 E C 2.271 178.895 176.600 0.039 0.000 1.016 41 E CA 2.107 58.520 56.400 0.022 0.000 0.818 41 E CB -0.404 29.298 29.700 0.003 0.000 0.749 41 E HN 0.594 nan 8.360 nan 0.000 0.453 42 T N 1.075 115.658 114.554 0.047 0.000 2.684 42 T HA -0.189 4.161 4.350 0.000 0.000 0.267 42 T C 1.922 176.736 174.700 0.190 0.000 1.036 42 T CA 1.372 63.528 62.100 0.094 0.000 1.148 42 T CB -0.174 68.749 68.868 0.093 0.000 0.863 42 T HN 0.145 nan 8.240 nan 0.000 0.436 43 M N 0.134 119.829 119.600 0.158 0.000 2.080 43 M HA -0.074 4.406 4.480 0.000 0.000 0.260 43 M C 2.203 178.604 176.300 0.169 0.000 1.068 43 M CA 1.746 57.154 55.300 0.181 0.000 1.109 43 M CB -0.616 32.031 32.600 0.077 0.000 1.342 43 M HN 0.246 nan 8.290 nan 0.000 0.405 44 I N -0.029 120.599 120.570 0.098 0.000 2.087 44 I HA -0.279 3.891 4.170 0.000 0.000 0.231 44 I C 2.252 178.398 176.117 0.048 0.000 1.058 44 I CA 1.505 62.845 61.300 0.066 0.000 1.328 44 I CB -0.645 37.381 38.000 0.044 0.000 1.079 44 I HN 0.288 nan 8.210 nan 0.000 0.397 45 E N 0.734 120.952 120.200 0.030 0.000 2.169 45 E HA -0.290 4.060 4.350 0.000 0.000 0.202 45 E C 1.976 178.555 176.600 -0.034 0.000 1.016 45 E CA 1.601 58.002 56.400 0.001 0.000 0.817 45 E CB -0.087 29.612 29.700 -0.002 0.000 0.736 45 E HN 0.473 nan 8.360 nan 0.000 0.462 46 K N -1.080 119.286 120.400 -0.055 0.000 2.370 46 K HA 0.078 4.398 4.320 0.000 0.000 0.194 46 K C 0.919 177.254 176.600 -0.441 0.000 1.070 46 K CA 0.344 56.482 56.287 -0.248 0.000 0.998 46 K CB 0.456 32.746 32.500 -0.349 0.000 0.911 46 K HN 0.150 nan 8.250 nan 0.000 0.533 47 H N 0.087 119.164 119.070 0.012 0.000 2.893 47 H HA 0.139 4.695 4.556 -0.000 0.000 0.270 47 H C -0.877 174.460 175.328 0.015 0.000 1.095 47 H CA -0.327 55.729 56.048 0.014 0.000 1.186 47 H CB 0.677 30.451 29.762 0.019 0.000 1.562 47 H HN 0.041 nan 8.280 nan 0.000 0.536 48 D N 0.480 120.929 120.400 0.082 0.000 2.716 48 D HA -0.137 4.503 4.640 0.000 0.000 0.239 48 D C -0.617 175.723 176.300 0.067 0.000 1.125 48 D CA 0.347 54.380 54.000 0.056 0.000 0.681 48 D CB -1.619 39.203 40.800 0.038 0.000 1.070 48 D HN 0.157 nan 8.370 nan 0.000 0.432 49 V N 0.282 120.243 119.914 0.079 0.000 2.567 49 V HA 0.171 4.291 4.120 0.000 0.000 0.289 49 V C 1.042 177.167 176.094 0.052 0.000 1.049 49 V CA -0.447 61.894 62.300 0.067 0.000 0.969 49 V CB 1.802 33.669 31.823 0.073 0.000 0.995 49 V HN -0.019 nan 8.190 nan 0.000 0.471 50 K N 3.263 123.690 120.400 0.045 0.000 2.297 50 K HA 0.297 4.617 4.320 0.000 0.000 0.286 50 K C 1.045 177.670 176.600 0.041 0.000 1.053 50 K CA -0.283 56.027 56.287 0.038 0.000 0.940 50 K CB 0.975 33.494 32.500 0.031 0.000 1.019 50 K HN 0.586 nan 8.250 nan 0.000 0.475 51 L N 2.866 124.111 121.223 0.037 0.000 2.089 51 L HA -0.304 4.036 4.340 0.000 0.000 0.213 51 L C 1.156 178.051 176.870 0.041 0.000 1.079 51 L CA 1.774 56.637 54.840 0.038 0.000 0.758 51 L CB 0.015 42.093 42.059 0.032 0.000 0.891 51 L HN 0.696 nan 8.230 nan 0.000 0.433 52 E N -0.666 119.556 120.200 0.036 0.000 2.338 52 E HA -0.145 4.205 4.350 0.000 0.000 0.197 52 E C 1.131 177.758 176.600 0.046 0.000 1.007 52 E CA 0.856 57.278 56.400 0.037 0.000 0.849 52 E CB -0.277 29.439 29.700 0.027 0.000 0.774 52 E HN 0.589 nan 8.360 nan 0.000 0.506 53 N N 0.212 118.942 118.700 0.050 0.000 2.313 53 N HA 0.184 4.924 4.740 0.000 0.000 0.207 53 N C -0.632 174.935 175.510 0.095 0.000 1.141 53 N CA -0.053 53.035 53.050 0.063 0.000 0.830 53 N CB 0.438 38.956 38.487 0.051 0.000 1.008 53 N HN 0.073 nan 8.380 nan 0.000 0.481 54 I N 0.912 121.536 120.570 0.090 0.000 2.448 54 I HA 0.199 4.369 4.170 0.000 0.000 0.281 54 I C -1.005 175.169 176.117 0.095 0.000 1.027 54 I CA -0.796 60.559 61.300 0.092 0.000 1.111 54 I CB 1.256 39.296 38.000 0.066 0.000 1.236 54 I HN -0.122 nan 8.210 nan 0.000 0.452 55 D N 7.257 127.731 120.400 0.124 0.000 2.210 55 D HA 0.514 5.154 4.640 0.000 0.000 0.249 55 D C -0.148 176.172 176.300 0.032 0.000 1.062 55 D CA 0.115 54.176 54.000 0.102 0.000 0.891 55 D CB 2.148 43.063 40.800 0.190 0.000 1.186 55 D HN 0.308 nan 8.370 nan 0.000 0.432 56 I N 2.137 122.731 120.570 0.041 0.000 2.495 56 I HA 0.162 4.332 4.170 0.000 0.000 0.277 56 I C 0.326 176.454 176.117 0.018 0.000 1.045 56 I CA -0.494 60.832 61.300 0.044 0.000 1.135 56 I CB 1.087 39.142 38.000 0.092 0.000 1.241 56 I HN 0.065 nan 8.210 nan 0.000 0.469 57 E N 3.603 123.779 120.200 -0.041 0.000 2.239 57 E HA 0.659 5.009 4.350 0.000 0.000 0.261 57 E C -0.477 175.990 176.600 -0.222 0.000 1.016 57 E CA -0.552 55.797 56.400 -0.085 0.000 0.882 57 E CB 2.408 32.062 29.700 -0.076 0.000 1.190 57 E HN 0.579 nan 8.360 nan 0.000 0.415 58 S N -0.558 114.992 115.700 -0.251 0.000 2.579 58 S HA 0.665 5.136 4.470 0.000 0.000 0.272 58 S C -0.786 173.696 174.600 -0.197 0.000 1.141 58 S CA -0.775 57.166 58.200 -0.431 0.000 0.843 58 S CB 1.332 64.165 63.200 -0.611 0.000 1.122 58 S HN 0.372 nan 8.310 nan 0.000 0.468 59 V N -1.533 118.291 119.914 -0.151 0.000 3.141 59 V HA 0.702 4.822 4.120 0.000 0.000 0.312 59 V C -2.518 173.598 176.094 0.036 0.000 1.157 59 V CA -2.378 59.901 62.300 -0.036 0.000 1.041 59 V CB 0.689 32.498 31.823 -0.023 0.000 1.071 59 V HN 0.632 nan 8.190 nan 0.000 0.441 60 P HA 0.105 nan 4.420 nan 0.000 0.208 60 P C 0.593 178.050 177.300 0.261 0.000 1.189 60 P CA 2.092 65.293 63.100 0.169 0.000 0.931 60 P CB -0.097 31.705 31.700 0.169 0.000 0.783 61 G N -2.772 106.151 108.800 0.205 0.000 2.714 61 G HA2 0.336 4.296 3.960 0.000 0.000 0.292 61 G HA3 0.336 4.296 3.960 0.000 0.000 0.292 61 G C 0.724 175.673 174.900 0.081 0.000 1.308 61 G CA -0.173 45.000 45.100 0.122 0.000 0.964 61 G HN -0.089 nan 8.290 nan 0.000 0.484 62 S N -0.664 115.056 115.700 0.032 0.000 2.387 62 S HA -0.161 4.309 4.470 0.000 0.000 0.230 62 S C 1.611 176.243 174.600 0.053 0.000 1.035 62 S CA 1.498 59.715 58.200 0.028 0.000 1.014 62 S CB -0.321 62.883 63.200 0.006 0.000 0.836 62 S HN 0.619 nan 8.310 nan 0.000 0.466 63 W N 2.219 123.473 121.300 -0.076 0.000 2.342 63 W HA -0.180 4.480 4.660 -0.000 0.000 0.297 63 W C 1.090 177.584 176.519 -0.042 0.000 1.213 63 W CA 1.533 58.842 57.345 -0.061 0.000 1.251 63 W CB -0.158 29.273 29.460 -0.049 0.000 1.136 63 W HN 0.317 nan 8.180 nan 0.000 0.526 64 E N 0.588 120.812 120.200 0.040 0.000 2.435 64 E HA -0.056 4.294 4.350 0.000 0.000 0.195 64 E C 2.140 178.670 176.600 -0.116 0.000 1.029 64 E CA 0.415 56.784 56.400 -0.053 0.000 0.865 64 E CB -0.636 29.098 29.700 0.057 0.000 0.833 64 E HN 0.283 nan 8.360 nan 0.000 0.510 65 L N 0.835 121.989 121.223 -0.116 0.000 1.971 65 L HA -0.193 4.147 4.340 0.000 0.000 0.215 65 L C -0.612 176.164 176.870 -0.156 0.000 1.072 65 L CA 1.771 56.538 54.840 -0.121 0.000 0.758 65 L CB -1.388 40.605 42.059 -0.111 0.000 0.889 65 L HN 0.185 nan 8.230 nan 0.000 0.433 66 P HA -0.198 nan 4.420 nan 0.000 0.215 66 P C 1.430 178.627 177.300 -0.172 0.000 1.157 66 P CA 1.366 64.346 63.100 -0.201 0.000 0.868 66 P CB -0.056 31.485 31.700 -0.265 0.000 0.788 67 Q N -1.004 118.678 119.800 -0.197 0.000 2.124 67 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 67 Q C 2.430 178.375 176.000 -0.091 0.000 0.977 67 Q CA 1.649 57.370 55.803 -0.137 0.000 0.850 67 Q CB -1.139 27.518 28.738 -0.135 0.000 0.901 67 Q HN 0.283 nan 8.270 nan 0.000 0.429 68 G N 1.446 110.191 108.800 -0.092 0.000 2.418 68 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 68 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 68 G C 1.475 176.330 174.900 -0.075 0.000 1.158 68 G CA 0.540 45.597 45.100 -0.072 0.000 0.771 68 G HN 0.197 nan 8.290 nan 0.000 0.545 69 I N -0.007 120.507 120.570 -0.094 0.000 2.179 69 I HA -0.148 4.022 4.170 0.000 0.000 0.242 69 I C 2.846 178.925 176.117 -0.064 0.000 1.088 69 I CA 1.083 62.327 61.300 -0.095 0.000 1.357 69 I CB -0.275 37.659 38.000 -0.110 0.000 1.051 69 I HN 0.096 nan 8.210 nan 0.000 0.409 70 R N 1.240 121.701 120.500 -0.064 0.000 2.094 70 R HA -0.255 4.085 4.340 0.000 0.000 0.239 70 R C 2.366 178.654 176.300 -0.021 0.000 1.137 70 R CA 2.045 58.119 56.100 -0.043 0.000 0.943 70 R CB -0.394 29.873 30.300 -0.054 0.000 0.850 70 R HN 0.387 nan 8.270 nan 0.000 0.433 71 A N 0.341 123.147 122.820 -0.023 0.000 1.859 71 A HA -0.201 4.119 4.320 0.000 0.000 0.217 71 A C 2.306 179.900 177.584 0.017 0.000 1.198 71 A CA 2.265 54.298 52.037 -0.006 0.000 0.629 71 A CB -0.917 18.076 19.000 -0.011 0.000 0.830 71 A HN 0.484 nan 8.150 nan 0.000 0.446 72 S N -0.163 115.548 115.700 0.017 0.000 2.370 72 S HA -0.135 4.335 4.470 0.000 0.000 0.226 72 S C 1.771 176.459 174.600 0.146 0.000 1.033 72 S CA 1.400 59.643 58.200 0.072 0.000 1.011 72 S CB -0.422 62.788 63.200 0.017 0.000 0.852 72 S HN 0.447 nan 8.310 nan 0.000 0.457 73 I N 1.745 122.372 120.570 0.094 0.000 2.423 73 I HA -0.177 3.993 4.170 0.000 0.000 0.254 73 I C 2.434 178.604 176.117 0.088 0.000 1.151 73 I CA 1.043 62.418 61.300 0.124 0.000 1.421 73 I CB -1.591 36.440 38.000 0.052 0.000 1.079 73 I HN 0.246 nan 8.210 nan 0.000 0.431 74 A N 0.282 123.134 122.820 0.054 0.000 1.903 74 A HA -0.077 4.243 4.320 0.000 0.000 0.213 74 A C 2.397 179.997 177.584 0.027 0.000 1.185 74 A CA 0.481 52.536 52.037 0.029 0.000 0.628 74 A CB -0.210 18.799 19.000 0.015 0.000 0.830 74 A HN 0.170 nan 8.150 nan 0.000 0.446 75 R N 0.573 121.098 120.500 0.041 0.000 2.075 75 R HA -0.025 4.315 4.340 0.000 0.000 0.230 75 R C 0.192 176.493 176.300 0.001 0.000 1.140 75 R CA 1.245 57.361 56.100 0.028 0.000 0.928 75 R CB -0.829 29.498 30.300 0.046 0.000 0.834 75 R HN 0.553 nan 8.270 nan 0.000 0.429 76 N N -0.639 118.062 118.700 0.002 0.000 2.879 76 N HA 0.226 4.966 4.740 0.000 0.000 0.329 76 N C -0.631 174.754 175.510 -0.209 0.000 1.337 76 N CA -0.353 52.608 53.050 -0.148 0.000 0.844 76 N CB 0.676 38.986 38.487 -0.295 0.000 1.236 76 N HN -0.164 nan 8.380 nan 0.000 0.601 77 T N 0.605 114.910 114.554 -0.414 0.000 2.841 77 T HA 0.569 4.919 4.350 0.000 0.000 0.285 77 T C -1.244 173.153 174.700 -0.505 0.000 0.991 77 T CA -0.273 61.649 62.100 -0.297 0.000 0.966 77 T CB 0.312 69.083 68.868 -0.161 0.000 0.962 77 T HN 0.225 nan 8.240 nan 0.000 0.438 78 Y N 0.486 120.782 120.300 -0.008 0.000 2.602 78 Y HA 0.406 4.956 4.550 0.000 0.000 0.342 78 Y C 1.131 177.026 175.900 -0.008 0.000 1.029 78 Y CA -1.110 56.986 58.100 -0.007 0.000 1.080 78 Y CB 1.457 39.912 38.460 -0.008 0.000 1.284 78 Y HN 0.548 nan 8.280 nan 0.000 0.485 79 D N 0.557 121.055 120.400 0.163 0.000 2.355 79 D HA 0.341 4.981 4.640 0.000 0.000 0.206 79 D C -0.060 176.281 176.300 0.067 0.000 1.010 79 D CA 0.712 54.761 54.000 0.083 0.000 0.875 79 D CB 0.761 41.594 40.800 0.055 0.000 0.966 79 D HN 0.474 nan 8.370 nan 0.000 0.512 80 A N 0.369 123.237 122.820 0.080 0.000 2.605 80 A HA 0.517 4.837 4.320 0.000 0.000 0.294 80 A C -1.622 175.953 177.584 -0.015 0.000 1.062 80 A CA -0.618 51.433 52.037 0.024 0.000 0.682 80 A CB 1.903 20.907 19.000 0.007 0.000 1.278 80 A HN -0.038 nan 8.150 nan 0.000 0.410 81 V N 1.588 121.466 119.914 -0.059 0.000 2.925 81 V HA 0.833 4.953 4.120 0.000 0.000 0.311 81 V C -1.539 174.495 176.094 -0.101 0.000 1.104 81 V CA -0.785 61.442 62.300 -0.121 0.000 0.954 81 V CB 1.746 33.467 31.823 -0.169 0.000 1.022 81 V HN 0.821 nan 8.190 nan 0.000 0.427 82 I N 5.308 125.818 120.570 -0.100 0.000 2.389 82 I HA 0.601 4.771 4.170 0.000 0.000 0.288 82 I C 0.655 176.705 176.117 -0.112 0.000 0.999 82 I CA -0.551 60.692 61.300 -0.095 0.000 1.129 82 I CB 1.820 39.808 38.000 -0.019 0.000 1.288 82 I HN 0.817 nan 8.210 nan 0.000 0.444 83 G N 7.460 116.160 108.800 -0.167 0.000 2.319 83 G HA2 0.707 4.667 3.960 0.000 0.000 0.308 83 G HA3 0.707 4.667 3.960 0.000 0.000 0.308 83 G C -0.669 174.124 174.900 -0.178 0.000 1.117 83 G CA -0.308 44.702 45.100 -0.151 0.000 0.903 83 G HN 0.496 nan 8.290 nan 0.000 0.436 84 I N 1.864 122.395 120.570 -0.066 0.000 2.465 84 I HA 0.726 4.896 4.170 0.000 0.000 0.291 84 I C 0.441 176.587 176.117 0.049 0.000 1.014 84 I CA -0.550 60.736 61.300 -0.023 0.000 1.093 84 I CB 2.450 40.522 38.000 0.119 0.000 1.267 84 I HN 0.667 nan 8.210 nan 0.000 0.431 85 G N 4.102 112.921 108.800 0.032 0.000 2.601 85 G HA2 0.553 4.513 3.960 0.000 0.000 0.291 85 G HA3 0.553 4.513 3.960 0.000 0.000 0.291 85 G C -1.904 173.045 174.900 0.083 0.000 1.456 85 G CA -0.557 44.588 45.100 0.075 0.000 0.804 85 G HN 0.565 nan 8.290 nan 0.000 0.499 86 V N -0.356 119.625 119.914 0.112 0.000 2.569 86 V HA 0.841 4.961 4.120 0.000 0.000 0.301 86 V C -1.118 175.059 176.094 0.138 0.000 1.044 86 V CA -0.899 61.475 62.300 0.123 0.000 0.874 86 V CB 1.144 33.045 31.823 0.130 0.000 1.002 86 V HN 0.714 nan 8.190 nan 0.000 0.424 87 L N 6.684 128.004 121.223 0.163 0.000 2.307 87 L HA 0.649 4.989 4.340 0.000 0.000 0.284 87 L C -0.378 176.716 176.870 0.372 0.000 1.023 87 L CA -0.468 54.518 54.840 0.244 0.000 0.810 87 L CB 1.806 43.970 42.059 0.176 0.000 1.231 87 L HN 0.584 nan 8.230 nan 0.000 0.423 88 I N 3.395 124.131 120.570 0.276 0.000 2.433 88 I HA 0.307 4.477 4.170 0.000 0.000 0.292 88 I C 0.105 176.138 176.117 -0.140 0.000 1.001 88 I CA -1.074 60.261 61.300 0.060 0.000 1.119 88 I CB 1.735 39.762 38.000 0.045 0.000 1.289 88 I HN 0.451 nan 8.210 nan 0.000 0.438 89 K N 3.994 123.966 120.400 -0.714 0.000 2.484 89 K HA 0.184 4.504 4.320 0.000 0.000 0.280 89 K C 0.105 176.547 176.600 -0.263 0.000 1.013 89 K CA 0.268 56.055 56.287 -0.834 0.000 1.029 89 K CB 0.806 32.786 32.500 -0.868 0.000 0.902 89 K HN 0.907 nan 8.250 nan 0.000 0.481 90 G N 1.307 110.047 108.800 -0.101 0.000 3.122 90 G HA2 0.167 4.127 3.960 0.000 0.000 0.180 90 G HA3 0.167 4.127 3.960 0.000 0.000 0.180 90 G C 0.498 175.386 174.900 -0.020 0.000 1.279 90 G CA -0.347 44.736 45.100 -0.027 0.000 0.987 90 G HN 0.518 nan 8.290 nan 0.000 0.589 91 S N -0.591 115.110 115.700 0.003 0.000 2.470 91 S HA 0.094 4.564 4.470 0.000 0.000 0.225 91 S C 1.447 176.063 174.600 0.027 0.000 1.006 91 S CA 1.091 59.295 58.200 0.006 0.000 0.934 91 S CB -0.180 63.022 63.200 0.004 0.000 0.778 91 S HN 0.931 nan 8.310 nan 0.000 0.517 92 T N -0.893 113.693 114.554 0.055 0.000 2.892 92 T HA 0.418 4.768 4.350 0.000 0.000 0.280 92 T C 0.867 175.640 174.700 0.122 0.000 1.004 92 T CA -0.731 61.422 62.100 0.088 0.000 0.950 92 T CB 0.472 69.400 68.868 0.101 0.000 1.309 92 T HN -0.142 nan 8.240 nan 0.000 0.592 93 M N 0.214 119.905 119.600 0.152 0.000 2.561 93 M HA 0.075 4.555 4.480 0.000 0.000 0.238 93 M C 1.859 178.237 176.300 0.131 0.000 1.131 93 M CA 0.404 55.767 55.300 0.105 0.000 1.046 93 M CB -1.522 31.176 32.600 0.163 0.000 1.532 93 M HN 0.785 nan 8.290 nan 0.000 0.497 94 H N 0.249 119.399 119.070 0.135 0.000 2.321 94 H HA -0.258 4.298 4.556 -0.000 0.000 0.295 94 H C 1.915 177.303 175.328 0.100 0.000 1.102 94 H CA 2.325 58.454 56.048 0.134 0.000 1.266 94 H CB -0.252 29.563 29.762 0.088 0.000 1.363 94 H HN 0.375 nan 8.280 nan 0.000 0.492 95 F N 1.902 121.892 119.950 0.065 0.000 2.065 95 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 95 F C 2.287 178.025 175.800 -0.102 0.000 1.112 95 F CA 2.091 60.087 58.000 -0.007 0.000 1.212 95 F CB -0.288 38.715 39.000 0.006 0.000 0.975 95 F HN 0.132 nan 8.300 nan 0.000 0.476 96 E N -0.290 119.795 120.200 -0.192 0.000 2.058 96 E HA -0.226 4.124 4.350 0.000 0.000 0.194 96 E C 1.993 178.314 176.600 -0.465 0.000 0.997 96 E CA 2.175 58.315 56.400 -0.433 0.000 0.801 96 E CB -0.761 28.658 29.700 -0.468 0.000 0.746 96 E HN 0.579 nan 8.360 nan 0.000 0.450 97 Y N 0.078 120.304 120.300 -0.122 0.000 2.220 97 Y HA -0.100 4.450 4.550 0.000 0.000 0.291 97 Y C 2.116 177.940 175.900 -0.126 0.000 1.129 97 Y CA 0.441 58.473 58.100 -0.114 0.000 1.161 97 Y CB -0.393 38.001 38.460 -0.110 0.000 0.997 97 Y HN 0.042 nan 8.280 nan 0.000 0.522 98 I N -0.775 119.730 120.570 -0.108 0.000 2.179 98 I HA -0.283 3.887 4.170 0.000 0.000 0.242 98 I C 2.313 178.401 176.117 -0.048 0.000 1.088 98 I CA 1.366 62.640 61.300 -0.044 0.000 1.357 98 I CB -1.539 36.375 38.000 -0.144 0.000 1.051 98 I HN 0.129 nan 8.210 nan 0.000 0.409 99 S N 0.377 115.931 115.700 -0.243 0.000 2.359 99 S HA -0.276 4.194 4.470 0.000 0.000 0.223 99 S C 1.979 176.487 174.600 -0.153 0.000 1.039 99 S CA 1.894 59.921 58.200 -0.288 0.000 1.042 99 S CB -0.358 62.500 63.200 -0.571 0.000 0.915 99 S HN 0.498 nan 8.310 nan 0.000 0.439 100 E N 0.872 121.015 120.200 -0.095 0.000 2.051 100 E HA -0.162 4.188 4.350 0.000 0.000 0.192 100 E C 2.174 178.859 176.600 0.142 0.000 0.991 100 E CA 1.053 57.475 56.400 0.036 0.000 0.799 100 E CB -0.259 29.502 29.700 0.100 0.000 0.748 100 E HN 0.473 nan 8.360 nan 0.000 0.449 101 A N 0.441 123.342 122.820 0.135 0.000 1.902 101 A HA -0.125 4.195 4.320 0.000 0.000 0.217 101 A C 2.406 179.994 177.584 0.007 0.000 1.181 101 A CA 1.409 53.528 52.037 0.137 0.000 0.623 101 A CB -0.639 18.527 19.000 0.275 0.000 0.818 101 A HN 0.232 nan 8.150 nan 0.000 0.443 102 V N -0.443 119.451 119.914 -0.033 0.000 2.343 102 V HA -0.213 3.907 4.120 0.000 0.000 0.247 102 V C 2.577 178.591 176.094 -0.133 0.000 1.051 102 V CA 1.939 64.164 62.300 -0.126 0.000 1.036 102 V CB -0.639 31.126 31.823 -0.096 0.000 0.654 102 V HN 0.367 nan 8.190 nan 0.000 0.451 103 V N -0.605 119.227 119.914 -0.135 0.000 2.343 103 V HA -0.253 3.867 4.120 0.000 0.000 0.247 103 V C 2.415 178.378 176.094 -0.218 0.000 1.051 103 V CA 1.941 64.124 62.300 -0.195 0.000 1.036 103 V CB -0.859 30.820 31.823 -0.240 0.000 0.654 103 V HN 0.613 nan 8.190 nan 0.000 0.451 104 H N 0.228 119.247 119.070 -0.085 0.000 2.389 104 H HA -0.079 4.477 4.556 0.000 0.000 0.299 104 H C 2.389 177.660 175.328 -0.097 0.000 1.081 104 H CA 1.633 57.636 56.048 -0.075 0.000 1.345 104 H CB -0.563 29.166 29.762 -0.055 0.000 1.393 104 H HN 0.488 nan 8.280 nan 0.000 0.520 105 G N 0.971 109.755 108.800 -0.027 0.000 2.446 105 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 105 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 105 G C 1.957 176.789 174.900 -0.112 0.000 1.168 105 G CA 0.579 45.616 45.100 -0.106 0.000 0.771 105 G HN 0.257 nan 8.290 nan 0.000 0.551 106 L N -0.494 120.652 121.223 -0.128 0.000 2.046 106 L HA -0.090 4.250 4.340 0.000 0.000 0.208 106 L C 2.834 179.643 176.870 -0.101 0.000 1.077 106 L CA 1.493 56.258 54.840 -0.126 0.000 0.747 106 L CB -0.365 41.607 42.059 -0.146 0.000 0.896 106 L HN 0.291 nan 8.230 nan 0.000 0.432 107 M N 0.007 119.552 119.600 -0.093 0.000 2.117 107 M HA -0.210 4.270 4.480 0.000 0.000 0.262 107 M C 2.340 178.613 176.300 -0.045 0.000 1.065 107 M CA 1.729 56.987 55.300 -0.069 0.000 1.114 107 M CB -0.446 32.114 32.600 -0.067 0.000 1.361 107 M HN 0.021 nan 8.290 nan 0.000 0.408 108 R N -0.678 119.800 120.500 -0.037 0.000 2.070 108 R HA -0.112 4.228 4.340 0.000 0.000 0.233 108 R C 1.881 178.156 176.300 -0.042 0.000 1.137 108 R CA 2.056 58.137 56.100 -0.031 0.000 0.945 108 R CB -0.655 29.626 30.300 -0.030 0.000 0.845 108 R HN 0.340 nan 8.270 nan 0.000 0.430 109 V N 0.770 120.649 119.914 -0.059 0.000 2.380 109 V HA -0.226 3.894 4.120 0.000 0.000 0.251 109 V C 2.369 178.435 176.094 -0.046 0.000 1.063 109 V CA 2.125 64.391 62.300 -0.058 0.000 1.055 109 V CB -0.904 30.873 31.823 -0.077 0.000 0.657 109 V HN 0.716 nan 8.190 nan 0.000 0.455 110 G N -0.614 108.156 108.800 -0.050 0.000 2.404 110 G HA2 -0.157 3.803 3.960 0.000 0.000 0.214 110 G HA3 -0.157 3.803 3.960 0.000 0.000 0.214 110 G C 1.533 176.415 174.900 -0.029 0.000 1.189 110 G CA 0.682 45.757 45.100 -0.041 0.000 0.789 110 G HN 0.460 nan 8.290 nan 0.000 0.533 111 L N 0.498 121.705 121.223 -0.027 0.000 2.141 111 L HA -0.036 4.304 4.340 0.000 0.000 0.209 111 L C 2.375 179.235 176.870 -0.016 0.000 1.094 111 L CA 0.940 55.769 54.840 -0.019 0.000 0.763 111 L CB -0.315 41.734 42.059 -0.016 0.000 0.908 111 L HN 0.119 nan 8.230 nan 0.000 0.437 112 D N -0.496 119.892 120.400 -0.019 0.000 2.103 112 D HA -0.132 4.508 4.640 0.000 0.000 0.199 112 D C 2.406 178.698 176.300 -0.013 0.000 0.978 112 D CA 1.712 55.702 54.000 -0.017 0.000 0.829 112 D CB -0.082 40.706 40.800 -0.021 0.000 0.981 112 D HN 0.275 nan 8.370 nan 0.000 0.464 113 S N -0.819 114.873 115.700 -0.014 0.000 2.436 113 S HA 0.115 4.585 4.470 0.000 0.000 0.228 113 S C 1.906 176.505 174.600 -0.003 0.000 1.014 113 S CA 1.325 59.521 58.200 -0.007 0.000 0.950 113 S CB 0.109 63.306 63.200 -0.005 0.000 0.784 113 S HN 0.351 nan 8.310 nan 0.000 0.504 114 G N 0.111 108.908 108.800 -0.006 0.000 2.176 114 G HA2 -0.229 3.731 3.960 0.000 0.000 0.253 114 G HA3 -0.229 3.731 3.960 0.000 0.000 0.253 114 G C 0.048 174.948 174.900 0.000 0.000 0.979 114 G CA 0.089 45.187 45.100 -0.003 0.000 0.641 114 G HN 0.811 nan 8.290 nan 0.000 0.530 115 V N 2.019 121.934 119.914 0.002 0.000 2.432 115 V HA 0.459 4.579 4.120 0.000 0.000 0.275 115 V C -1.618 174.472 176.094 -0.007 0.000 1.043 115 V CA -1.624 60.681 62.300 0.009 0.000 0.925 115 V CB 1.479 33.318 31.823 0.025 0.000 0.985 115 V HN 0.094 nan 8.190 nan 0.000 0.466 116 P HA 0.134 nan 4.420 nan 0.000 0.267 116 P C -0.791 176.487 177.300 -0.037 0.000 1.205 116 P CA 0.158 63.246 63.100 -0.020 0.000 0.765 116 P CB 0.517 32.209 31.700 -0.013 0.000 0.828 117 V N 6.017 125.898 119.914 -0.055 0.000 2.378 117 V HA 0.248 4.368 4.120 0.000 0.000 0.288 117 V C 0.195 176.228 176.094 -0.101 0.000 1.016 117 V CA -0.585 61.666 62.300 -0.082 0.000 0.840 117 V CB 1.358 33.127 31.823 -0.091 0.000 0.994 117 V HN 0.358 nan 8.190 nan 0.000 0.431 118 I N 5.215 125.715 120.570 -0.117 0.000 2.395 118 I HA 0.291 4.461 4.170 0.000 0.000 0.289 118 I C -0.091 175.858 176.117 -0.280 0.000 1.023 118 I CA -0.371 60.836 61.300 -0.155 0.000 1.350 118 I CB 1.392 39.330 38.000 -0.103 0.000 1.409 118 I HN 0.456 nan 8.210 nan 0.000 0.507 119 L N 6.907 127.926 121.223 -0.338 0.000 2.295 119 L HA 0.501 4.841 4.340 0.000 0.000 0.288 119 L C 0.822 177.148 176.870 -0.905 0.000 1.079 119 L CA 0.452 55.026 54.840 -0.443 0.000 0.830 119 L CB 0.284 42.172 42.059 -0.285 0.000 1.200 119 L HN 0.689 nan 8.230 nan 0.000 0.438 120 G N 6.312 114.501 108.800 -1.018 0.000 4.291 120 G HA2 0.229 4.189 3.960 0.000 0.000 0.304 120 G HA3 0.229 4.189 3.960 0.000 0.000 0.304 120 G C -0.285 174.120 174.900 -0.825 0.000 1.264 120 G CA -0.311 43.663 45.100 -1.877 0.000 1.039 120 G HN 0.464 nan 8.290 nan 0.000 0.578 121 L N 1.317 122.254 121.223 -0.477 0.000 2.282 121 L HA 0.548 4.888 4.340 0.000 0.000 0.288 121 L C -0.625 176.224 176.870 -0.035 0.000 1.033 121 L CA -0.569 54.166 54.840 -0.176 0.000 0.807 121 L CB 1.583 43.547 42.059 -0.159 0.000 1.209 121 L HN 0.009 nan 8.230 nan 0.000 0.423 122 L N 4.123 125.383 121.223 0.061 0.000 2.296 122 L HA 0.406 4.746 4.340 0.000 0.000 0.286 122 L C 0.103 177.044 176.870 0.119 0.000 1.023 122 L CA -0.511 54.397 54.840 0.113 0.000 0.812 122 L CB 1.884 44.027 42.059 0.140 0.000 1.223 122 L HN 0.576 nan 8.230 nan 0.000 0.421 123 T N 0.598 115.235 114.554 0.139 0.000 3.053 123 T HA 0.535 4.885 4.350 0.000 0.000 0.363 123 T C -0.246 174.644 174.700 0.317 0.000 1.239 123 T CA -0.678 61.577 62.100 0.258 0.000 1.071 123 T CB 0.690 69.621 68.868 0.107 0.000 1.089 123 T HN 0.323 nan 8.240 nan 0.000 0.527 124 V N 1.637 121.703 119.914 0.252 0.000 3.096 124 V HA 0.588 4.708 4.120 0.000 0.000 0.319 124 V C 0.709 176.743 176.094 -0.101 0.000 1.103 124 V CA -1.216 61.134 62.300 0.083 0.000 1.016 124 V CB 1.309 33.166 31.823 0.056 0.000 1.090 124 V HN 0.471 nan 8.190 nan 0.000 0.449 125 L N 1.587 122.741 121.223 -0.115 0.000 2.307 125 L HA 0.287 4.627 4.340 0.000 0.000 0.211 125 L C 0.561 177.343 176.870 -0.148 0.000 1.099 125 L CA 1.188 55.911 54.840 -0.196 0.000 0.816 125 L CB -1.677 40.306 42.059 -0.127 0.000 0.952 125 L HN 1.118 nan 8.230 nan 0.000 0.455 126 N N -3.331 115.321 118.700 -0.079 0.000 2.710 126 N HA 0.060 4.800 4.740 0.000 0.000 0.257 126 N C 0.252 175.755 175.510 -0.012 0.000 1.327 126 N CA -0.549 52.472 53.050 -0.049 0.000 0.861 126 N CB 0.888 39.347 38.487 -0.045 0.000 1.532 126 N HN -0.193 nan 8.380 nan 0.000 0.499 127 E N 0.085 120.286 120.200 0.002 0.000 2.147 127 E HA -0.262 4.088 4.350 0.000 0.000 0.199 127 E C 0.689 177.305 176.600 0.027 0.000 1.005 127 E CA 1.942 58.355 56.400 0.022 0.000 0.810 127 E CB 0.019 29.732 29.700 0.023 0.000 0.736 127 E HN 0.670 nan 8.360 nan 0.000 0.460 128 E N 0.389 120.598 120.200 0.015 0.000 2.058 128 E HA -0.220 4.130 4.350 0.000 0.000 0.194 128 E C 2.139 178.767 176.600 0.046 0.000 0.997 128 E CA 1.601 58.016 56.400 0.024 0.000 0.801 128 E CB -0.245 29.453 29.700 -0.004 0.000 0.746 128 E HN 0.413 nan 8.360 nan 0.000 0.450 129 Q N -0.100 119.713 119.800 0.023 0.000 2.181 129 Q HA -0.150 4.190 4.340 0.000 0.000 0.205 129 Q C 2.161 178.208 176.000 0.080 0.000 0.980 129 Q CA 1.324 57.153 55.803 0.043 0.000 0.862 129 Q CB -0.225 28.522 28.738 0.014 0.000 0.905 129 Q HN 0.324 nan 8.270 nan 0.000 0.429 130 A N 0.991 123.847 122.820 0.059 0.000 1.855 130 A HA -0.140 4.180 4.320 0.000 0.000 0.215 130 A C 2.089 179.699 177.584 0.044 0.000 1.191 130 A CA 1.000 53.069 52.037 0.052 0.000 0.613 130 A CB -0.727 18.309 19.000 0.059 0.000 0.829 130 A HN 0.270 nan 8.150 nan 0.000 0.442 131 L N -2.037 119.220 121.223 0.057 0.000 2.042 131 L HA -0.236 4.104 4.340 0.000 0.000 0.210 131 L C 2.601 179.507 176.870 0.059 0.000 1.076 131 L CA 1.897 56.765 54.840 0.046 0.000 0.749 131 L CB -0.742 41.349 42.059 0.053 0.000 0.893 131 L HN 0.563 nan 8.230 nan 0.000 0.432 132 Y N 1.097 121.381 120.300 -0.027 0.000 2.165 132 Y HA -0.242 4.308 4.550 -0.000 0.000 0.286 132 Y C 2.570 178.446 175.900 -0.039 0.000 1.155 132 Y CA 1.573 59.661 58.100 -0.019 0.000 1.164 132 Y CB -0.126 38.329 38.460 -0.009 0.000 0.978 132 Y HN 0.001 nan 8.280 nan 0.000 0.513 133 R N -0.552 119.921 120.500 -0.044 0.000 2.299 133 R HA 0.157 4.497 4.340 0.000 0.000 0.197 133 R C 1.594 177.738 176.300 -0.260 0.000 0.971 133 R CA 0.529 56.457 56.100 -0.288 0.000 1.030 133 R CB -0.059 29.957 30.300 -0.473 0.000 0.932 133 R HN 0.290 nan 8.270 nan 0.000 0.477 134 A N -0.096 122.628 122.820 -0.160 0.000 2.379 134 A HA 0.353 4.673 4.320 0.000 0.000 0.236 134 A C 1.307 178.797 177.584 -0.157 0.000 1.272 134 A CA 0.459 52.407 52.037 -0.148 0.000 0.886 134 A CB 0.129 19.084 19.000 -0.075 0.000 0.962 134 A HN 0.359 nan 8.150 nan 0.000 0.504 135 G N -1.510 107.175 108.800 -0.191 0.000 2.195 135 G HA2 -0.189 3.771 3.960 0.000 0.000 0.246 135 G HA3 -0.189 3.771 3.960 0.000 0.000 0.246 135 G C 0.021 174.843 174.900 -0.130 0.000 0.984 135 G CA 0.305 45.297 45.100 -0.180 0.000 0.633 135 G HN 0.331 nan 8.290 nan 0.000 0.525 136 L N 0.630 121.800 121.223 -0.089 0.000 2.479 136 L HA 0.475 4.815 4.340 0.000 0.000 0.249 136 L C 1.401 178.276 176.870 0.008 0.000 1.178 136 L CA 0.625 55.446 54.840 -0.031 0.000 0.811 136 L CB -0.270 41.788 42.059 -0.001 0.000 1.187 136 L HN 0.446 nan 8.230 nan 0.000 0.480 137 N N 0.658 119.387 118.700 0.048 0.000 2.708 137 N HA -0.247 4.493 4.740 0.000 0.000 0.251 137 N C 0.818 176.424 175.510 0.159 0.000 1.017 137 N CA 0.343 53.458 53.050 0.107 0.000 0.742 137 N CB -1.074 37.505 38.487 0.153 0.000 0.943 137 N HN 1.054 nan 8.380 nan 0.000 0.539 138 G N -2.185 106.651 108.800 0.060 0.000 2.176 138 G HA2 -0.228 3.732 3.960 0.000 0.000 0.253 138 G HA3 -0.228 3.732 3.960 0.000 0.000 0.253 138 G C 0.421 175.266 174.900 -0.092 0.000 0.979 138 G CA 0.118 45.253 45.100 0.059 0.000 0.641 138 G HN 0.778 nan 8.290 nan 0.000 0.530 139 G N -0.921 107.614 108.800 -0.442 0.000 2.547 139 G HA2 0.560 4.520 3.960 0.000 0.000 0.291 139 G HA3 0.560 4.520 3.960 0.000 0.000 0.291 139 G C -0.399 174.280 174.900 -0.370 0.000 1.211 139 G CA 0.035 44.543 45.100 -0.986 0.000 0.950 139 G HN 0.894 nan 8.290 nan 0.000 0.504 140 H N 0.189 119.043 119.070 -0.359 0.000 2.562 140 H HA 0.294 4.850 4.556 0.000 0.000 0.314 140 H C 0.206 175.475 175.328 -0.098 0.000 1.079 140 H CA -0.821 55.117 56.048 -0.184 0.000 1.349 140 H CB 0.833 30.497 29.762 -0.163 0.000 1.432 140 H HN 0.338 nan 8.280 nan 0.000 0.479 141 N N 3.461 121.830 118.700 -0.552 0.000 2.431 141 N HA -0.057 4.683 4.740 0.000 0.000 0.265 141 N C 0.102 175.115 175.510 -0.829 0.000 1.184 141 N CA 0.258 53.001 53.050 -0.512 0.000 0.943 141 N CB 0.228 38.508 38.487 -0.344 0.000 1.080 141 N HN 0.701 nan 8.380 nan 0.000 0.477 142 H N 2.009 120.551 119.070 -0.879 0.000 2.495 142 H HA 0.094 4.650 4.556 -0.000 0.000 0.287 142 H C 1.781 176.170 175.328 -1.566 0.000 1.033 142 H CA 1.115 56.515 56.048 -1.080 0.000 1.307 142 H CB -0.015 29.206 29.762 -0.902 0.000 1.401 142 H HN 0.734 nan 8.280 nan 0.000 0.555 143 G N 0.244 108.401 108.800 -1.072 0.000 2.450 143 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 143 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 143 G C 1.457 176.147 174.900 -0.351 0.000 1.130 143 G CA 0.895 45.600 45.100 -0.657 0.000 0.760 143 G HN 0.476 nan 8.290 nan 0.000 0.557 144 N N 0.726 119.210 118.700 -0.359 0.000 2.058 144 N HA -0.110 4.630 4.740 0.000 0.000 0.191 144 N C 1.624 177.064 175.510 -0.118 0.000 1.037 144 N CA 1.145 54.093 53.050 -0.170 0.000 0.848 144 N CB -0.131 38.272 38.487 -0.139 0.000 1.021 144 N HN 0.140 nan 8.380 nan 0.000 0.422 145 D N 0.433 120.699 120.400 -0.224 0.000 2.123 145 D HA -0.172 4.468 4.640 0.000 0.000 0.196 145 D C 1.673 178.018 176.300 0.076 0.000 0.992 145 D CA 0.912 54.864 54.000 -0.081 0.000 0.833 145 D CB -0.334 40.387 40.800 -0.131 0.000 0.954 145 D HN 0.430 nan 8.370 nan 0.000 0.455 146 W N 1.435 122.732 121.300 -0.004 0.000 2.358 146 W HA 0.029 4.689 4.660 0.000 0.000 0.303 146 W C 2.582 179.080 176.519 -0.035 0.000 1.208 146 W CA 0.807 58.145 57.345 -0.012 0.000 1.274 146 W CB -1.515 27.943 29.460 -0.002 0.000 1.138 146 W HN 0.019 nan 8.180 nan 0.000 0.515 147 G N 0.370 109.265 108.800 0.158 0.000 2.459 147 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 147 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 147 G C 1.736 176.592 174.900 -0.073 0.000 1.183 147 G CA 1.843 46.974 45.100 0.053 0.000 0.776 147 G HN 0.241 nan 8.290 nan 0.000 0.552 148 S N 1.250 116.903 115.700 -0.077 0.000 2.383 148 S HA -0.067 4.403 4.470 0.000 0.000 0.229 148 S C 2.760 177.267 174.600 -0.154 0.000 1.030 148 S CA 1.317 59.369 58.200 -0.247 0.000 1.002 148 S CB -0.448 62.775 63.200 0.038 0.000 0.829 148 S HN 0.626 nan 8.310 nan 0.000 0.467 149 A N 1.728 124.541 122.820 -0.013 0.000 1.902 149 A HA 0.094 4.414 4.320 0.000 0.000 0.217 149 A C 2.393 179.967 177.584 -0.018 0.000 1.181 149 A CA 1.730 53.775 52.037 0.015 0.000 0.623 149 A CB -1.176 17.875 19.000 0.086 0.000 0.818 149 A HN 0.523 nan 8.150 nan 0.000 0.443 150 A N -0.475 122.335 122.820 -0.017 0.000 1.865 150 A HA -0.057 4.263 4.320 0.000 0.000 0.217 150 A C 2.256 179.808 177.584 -0.054 0.000 1.191 150 A CA 1.975 53.996 52.037 -0.026 0.000 0.623 150 A CB -1.109 17.884 19.000 -0.011 0.000 0.826 150 A HN 0.422 nan 8.150 nan 0.000 0.444 151 V N 0.040 119.879 119.914 -0.125 0.000 2.255 151 V HA -0.310 3.810 4.120 0.000 0.000 0.247 151 V C 2.578 178.626 176.094 -0.077 0.000 1.051 151 V CA 2.483 64.700 62.300 -0.137 0.000 1.018 151 V CB -0.796 30.824 31.823 -0.338 0.000 0.641 151 V HN 0.792 nan 8.190 nan 0.000 0.445 152 E N -0.521 119.631 120.200 -0.079 0.000 2.058 152 E HA -0.257 4.093 4.350 0.000 0.000 0.194 152 E C 2.297 178.891 176.600 -0.010 0.000 0.997 152 E CA 1.593 57.979 56.400 -0.023 0.000 0.801 152 E CB -0.089 29.606 29.700 -0.009 0.000 0.746 152 E HN 0.359 nan 8.360 nan 0.000 0.450 153 M N 0.089 119.682 119.600 -0.013 0.000 2.159 153 M HA -0.049 4.431 4.480 0.000 0.000 0.263 153 M C 2.378 178.677 176.300 -0.002 0.000 1.063 153 M CA 1.446 56.743 55.300 -0.006 0.000 1.110 153 M CB -1.362 31.232 32.600 -0.009 0.000 1.374 153 M HN 0.269 nan 8.290 nan 0.000 0.411 154 G N 0.493 109.291 108.800 -0.003 0.000 2.421 154 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 154 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 154 G C 1.697 176.603 174.900 0.010 0.000 1.171 154 G CA 0.574 45.678 45.100 0.007 0.000 0.775 154 G HN 0.402 nan 8.290 nan 0.000 0.543 155 L N 0.102 121.330 121.223 0.008 0.000 1.994 155 L HA -0.077 4.263 4.340 0.000 0.000 0.208 155 L C 2.927 179.803 176.870 0.011 0.000 1.071 155 L CA 1.511 56.359 54.840 0.013 0.000 0.745 155 L CB -0.439 41.631 42.059 0.017 0.000 0.892 155 L HN 0.174 nan 8.230 nan 0.000 0.431 156 K N 0.189 120.594 120.400 0.009 0.000 2.281 156 K HA -0.146 4.174 4.320 0.000 0.000 0.203 156 K C 2.127 178.731 176.600 0.006 0.000 1.046 156 K CA 1.134 57.426 56.287 0.008 0.000 0.938 156 K CB -0.234 32.270 32.500 0.007 0.000 0.737 156 K HN 0.324 nan 8.250 nan 0.000 0.458 157 A N 1.531 124.355 122.820 0.006 0.000 1.930 157 A HA -0.033 4.287 4.320 0.000 0.000 0.217 157 A C 1.308 178.896 177.584 0.006 0.000 1.175 157 A CA 0.757 52.798 52.037 0.006 0.000 0.627 157 A CB -0.325 18.680 19.000 0.008 0.000 0.815 157 A HN 0.095 nan 8.150 nan 0.000 0.443 158 L N 0.000 121.228 121.223 0.008 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.844 54.840 0.007 0.000 0.813 158 L CB 0.000 42.064 42.059 0.008 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502