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_C 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 0.000 176.985 176.870 0.191 0.000 1.165 13 L CA 0.000 54.923 54.840 0.138 0.000 0.813 13 L CB 0.000 42.154 42.059 0.159 0.000 0.961 14 K N 1.560 122.029 120.400 0.115 0.000 2.318 14 K HA 0.824 5.144 4.320 -0.000 0.000 0.249 14 K C -0.125 176.529 176.600 0.090 0.000 0.942 14 K CA -0.879 55.475 56.287 0.111 0.000 0.808 14 K CB 2.976 35.509 32.500 0.055 0.000 1.189 14 K HN 0.684 nan 8.250 nan 0.000 0.428 15 G N 2.500 111.355 108.800 0.092 0.000 4.142 15 G HA2 0.299 4.259 3.960 -0.000 0.000 0.310 15 G HA3 0.299 4.259 3.960 -0.000 0.000 0.310 15 G C -2.293 172.639 174.900 0.053 0.000 1.384 15 G CA -1.056 44.080 45.100 0.061 0.000 0.838 15 G HN 0.259 nan 8.290 nan 0.000 0.512 16 P HA -0.040 nan 4.420 nan 0.000 0.219 16 P C 1.288 178.607 177.300 0.030 0.000 1.150 16 P CA 0.968 64.090 63.100 0.036 0.000 0.814 16 P CB 0.489 32.206 31.700 0.028 0.000 0.787 17 E N -1.012 119.204 120.200 0.026 0.000 2.476 17 E HA 0.086 4.436 4.350 -0.000 0.000 0.191 17 E C 0.215 176.828 176.600 0.022 0.000 1.064 17 E CA -0.177 56.235 56.400 0.020 0.000 0.866 17 E CB -0.142 29.566 29.700 0.014 0.000 0.952 17 E HN 0.298 nan 8.360 nan 0.000 0.492 18 L N 1.579 122.821 121.223 0.032 0.000 2.349 18 L HA 0.274 4.614 4.340 -0.000 0.000 0.275 18 L C 0.388 177.290 176.870 0.054 0.000 1.115 18 L CA -0.140 54.723 54.840 0.039 0.000 0.820 18 L CB 0.802 42.885 42.059 0.040 0.000 1.135 18 L HN -0.116 nan 8.230 nan 0.000 0.445 19 R N 4.102 124.643 120.500 0.070 0.000 2.343 19 R HA 0.569 4.909 4.340 -0.000 0.000 0.320 19 R C -0.987 175.445 176.300 0.220 0.000 0.956 19 R CA -0.712 55.458 56.100 0.117 0.000 0.836 19 R CB 1.616 31.942 30.300 0.042 0.000 1.151 19 R HN 0.389 nan 8.270 nan 0.000 0.450 20 I N 4.337 125.033 120.570 0.210 0.000 2.474 20 I HA 0.324 4.494 4.170 -0.000 0.000 0.294 20 I C -0.450 175.696 176.117 0.048 0.000 1.005 20 I CA -1.104 60.276 61.300 0.133 0.000 1.113 20 I CB 1.578 39.614 38.000 0.059 0.000 1.289 20 I HN 0.403 nan 8.210 nan 0.000 0.436 21 L N 7.419 128.507 121.223 -0.225 0.000 2.334 21 L HA 0.645 4.985 4.340 -0.000 0.000 0.276 21 L C -0.915 175.812 176.870 -0.238 0.000 1.014 21 L CA -0.132 54.406 54.840 -0.502 0.000 0.815 21 L CB 1.362 42.677 42.059 -1.240 0.000 1.268 21 L HN 0.414 nan 8.230 nan 0.000 0.428 22 I N 5.674 126.154 120.570 -0.150 0.000 2.468 22 I HA 0.383 4.553 4.170 -0.000 0.000 0.284 22 I C -1.095 174.997 176.117 -0.043 0.000 1.038 22 I CA -0.676 60.592 61.300 -0.053 0.000 1.083 22 I CB 1.935 39.956 38.000 0.035 0.000 1.223 22 I HN 0.285 nan 8.210 nan 0.000 0.443 23 V N 5.830 125.706 119.914 -0.064 0.000 2.459 23 V HA 0.488 4.608 4.120 -0.000 0.000 0.295 23 V C -0.647 175.441 176.094 -0.010 0.000 1.029 23 V CA -0.584 61.664 62.300 -0.087 0.000 0.874 23 V CB 1.574 33.326 31.823 -0.117 0.000 0.985 23 V HN 0.840 nan 8.190 nan 0.000 0.438 24 H N 2.158 121.223 119.070 -0.010 0.000 2.895 24 H HA 0.898 5.454 4.556 -0.000 0.000 0.373 24 H C -0.364 174.984 175.328 0.034 0.000 1.174 24 H CA -0.267 55.789 56.048 0.014 0.000 1.144 24 H CB 1.503 31.288 29.762 0.037 0.000 1.793 24 H HN 0.798 nan 8.280 nan 0.000 0.551 25 A N 1.756 124.695 122.820 0.198 0.000 2.246 25 A HA 0.481 4.801 4.320 -0.000 0.000 0.291 25 A C 0.681 178.456 177.584 0.318 0.000 1.103 25 A CA -0.828 51.315 52.037 0.176 0.000 0.844 25 A CB 0.552 19.648 19.000 0.160 0.000 1.136 25 A HN 0.882 nan 8.150 nan 0.000 0.500 26 R N -1.466 119.197 120.500 0.271 0.000 2.437 26 R HA 0.131 4.471 4.340 -0.000 0.000 0.257 26 R C -0.889 175.535 176.300 0.206 0.000 0.927 26 R CA -0.074 56.170 56.100 0.240 0.000 1.078 26 R CB 0.154 30.550 30.300 0.160 0.000 1.161 26 R HN 0.679 nan 8.270 nan 0.000 0.529 27 Y N 1.932 122.291 120.300 0.099 0.000 2.397 27 Y HA -0.028 4.522 4.550 -0.000 0.000 0.335 27 Y C 0.756 176.703 175.900 0.078 0.000 1.213 27 Y CA 0.246 58.396 58.100 0.083 0.000 1.391 27 Y CB 0.370 38.885 38.460 0.091 0.000 1.293 27 Y HN 0.179 nan 8.280 nan 0.000 0.557 28 N N 0.887 119.695 118.700 0.180 0.000 2.727 28 N HA -0.252 4.488 4.740 -0.000 0.000 0.249 28 N C 0.529 176.094 175.510 0.092 0.000 1.048 28 N CA 0.232 53.358 53.050 0.126 0.000 0.714 28 N CB -0.867 37.713 38.487 0.155 0.000 0.959 28 N HN 0.455 nan 8.380 nan 0.000 0.544 29 L N 0.716 121.980 121.223 0.067 0.000 2.189 29 L HA -0.208 4.132 4.340 -0.000 0.000 0.214 29 L C 2.382 179.264 176.870 0.020 0.000 1.097 29 L CA 1.988 56.855 54.840 0.045 0.000 0.764 29 L CB -0.489 41.590 42.059 0.032 0.000 0.900 29 L HN 0.498 nan 8.230 nan 0.000 0.436 30 Q N -1.629 118.184 119.800 0.022 0.000 2.291 30 Q HA -0.139 4.200 4.340 -0.000 0.000 0.205 30 Q C 1.882 177.888 176.000 0.011 0.000 0.970 30 Q CA 1.330 57.141 55.803 0.012 0.000 0.876 30 Q CB 0.090 28.836 28.738 0.014 0.000 0.935 30 Q HN 0.601 nan 8.270 nan 0.000 0.455 31 A N -0.101 122.734 122.820 0.026 0.000 2.014 31 A HA 0.059 4.378 4.320 -0.000 0.000 0.210 31 A C 1.773 179.369 177.584 0.021 0.000 1.188 31 A CA -0.018 52.034 52.037 0.025 0.000 0.731 31 A CB 0.008 19.036 19.000 0.048 0.000 0.858 31 A HN 0.325 nan 8.150 nan 0.000 0.464 32 I N 0.790 121.375 120.570 0.025 0.000 2.127 32 I HA -0.253 3.917 4.170 -0.000 0.000 0.241 32 I C 2.296 178.370 176.117 -0.071 0.000 1.075 32 I CA 1.764 63.062 61.300 -0.004 0.000 1.334 32 I CB -1.599 36.388 38.000 -0.022 0.000 1.040 32 I HN 0.454 nan 8.210 nan 0.000 0.405 33 E N 0.592 120.740 120.200 -0.087 0.000 2.065 33 E HA -0.232 4.118 4.350 -0.000 0.000 0.201 33 E C -0.355 176.205 176.600 -0.066 0.000 1.016 33 E CA 1.864 58.208 56.400 -0.095 0.000 0.818 33 E CB -1.175 28.487 29.700 -0.063 0.000 0.749 33 E HN 0.410 nan 8.360 nan 0.000 0.453 34 P HA -0.178 nan 4.420 nan 0.000 0.216 34 P C 1.236 178.492 177.300 -0.072 0.000 1.150 34 P CA 1.181 64.246 63.100 -0.058 0.000 0.843 34 P CB -0.003 31.662 31.700 -0.059 0.000 0.787 35 L N -1.388 119.802 121.223 -0.056 0.000 1.994 35 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 35 L C 2.411 179.284 176.870 0.005 0.000 1.071 35 L CA 1.404 56.219 54.840 -0.042 0.000 0.745 35 L CB -1.280 40.832 42.059 0.087 0.000 0.892 35 L HN -0.136 nan 8.230 nan 0.000 0.431 36 V N -0.169 119.747 119.914 0.003 0.000 2.255 36 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 36 V C 2.585 178.680 176.094 0.001 0.000 1.051 36 V CA 1.792 64.097 62.300 0.008 0.000 1.018 36 V CB -0.529 31.248 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 -0.157 4.163 4.320 -0.000 0.000 0.214 37 K C 2.192 178.778 176.600 -0.023 0.000 1.050 37 K CA 1.847 58.122 56.287 -0.021 0.000 0.934 37 K CB -1.486 30.995 32.500 -0.032 0.000 0.718 37 K HN 0.486 nan 8.250 nan 0.000 0.443 38 G N 0.233 109.002 108.800 -0.052 0.000 2.469 38 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 38 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 38 G C 1.634 176.510 174.900 -0.041 0.000 1.136 38 G CA 1.399 46.455 45.100 -0.072 0.000 0.759 38 G HN 0.412 nan 8.290 nan 0.000 0.562 39 A N -0.050 122.763 122.820 -0.011 0.000 1.877 39 A HA 0.089 4.409 4.320 -0.000 0.000 0.216 39 A C 2.640 180.253 177.584 0.048 0.000 1.186 39 A CA 1.934 53.998 52.037 0.044 0.000 0.620 39 A CB -0.664 18.407 19.000 0.118 0.000 0.822 39 A HN 0.270 nan 8.150 nan 0.000 0.443 40 V N 0.039 119.977 119.914 0.040 0.000 2.270 40 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 40 V C 2.421 178.539 176.094 0.040 0.000 1.043 40 V CA 2.282 64.608 62.300 0.042 0.000 1.014 40 V CB -1.000 30.844 31.823 0.035 0.000 0.645 40 V HN 0.636 nan 8.190 nan 0.000 0.447 41 E N 0.026 120.241 120.200 0.024 0.000 2.049 41 E HA -0.252 4.098 4.350 -0.000 0.000 0.198 41 E C 2.279 178.903 176.600 0.039 0.000 1.007 41 E CA 2.098 58.511 56.400 0.022 0.000 0.809 41 E CB -0.395 29.307 29.700 0.003 0.000 0.749 41 E HN 0.584 nan 8.360 nan 0.000 0.450 42 T N 1.080 115.662 114.554 0.047 0.000 2.684 42 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 42 T C 1.913 176.728 174.700 0.191 0.000 1.036 42 T CA 1.381 63.537 62.100 0.093 0.000 1.148 42 T CB -0.172 68.752 68.868 0.094 0.000 0.863 42 T HN 0.146 nan 8.240 nan 0.000 0.436 43 M N 0.109 119.806 119.600 0.161 0.000 2.080 43 M HA -0.069 4.410 4.480 -0.000 0.000 0.260 43 M C 2.198 178.600 176.300 0.169 0.000 1.068 43 M CA 1.737 57.147 55.300 0.185 0.000 1.109 43 M CB -0.605 32.044 32.600 0.081 0.000 1.342 43 M HN 0.246 nan 8.290 nan 0.000 0.405 44 I N -0.014 120.615 120.570 0.098 0.000 2.087 44 I HA -0.278 3.892 4.170 -0.000 0.000 0.231 44 I C 2.244 178.389 176.117 0.046 0.000 1.058 44 I CA 1.503 62.842 61.300 0.066 0.000 1.328 44 I CB -0.644 37.382 38.000 0.044 0.000 1.079 44 I HN 0.287 nan 8.210 nan 0.000 0.397 45 E N 0.717 120.935 120.200 0.029 0.000 2.169 45 E HA -0.286 4.064 4.350 -0.000 0.000 0.202 45 E C 1.958 178.536 176.600 -0.037 0.000 1.016 45 E CA 1.560 57.960 56.400 -0.000 0.000 0.817 45 E CB -0.079 29.619 29.700 -0.003 0.000 0.736 45 E HN 0.470 nan 8.360 nan 0.000 0.462 46 K N -1.080 119.284 120.400 -0.060 0.000 2.370 46 K HA 0.080 4.400 4.320 -0.000 0.000 0.194 46 K C 0.882 177.211 176.600 -0.452 0.000 1.070 46 K CA 0.332 56.467 56.287 -0.253 0.000 0.998 46 K CB 0.467 32.758 32.500 -0.349 0.000 0.911 46 K HN 0.147 nan 8.250 nan 0.000 0.533 47 H N 0.077 119.154 119.070 0.012 0.000 2.893 47 H HA 0.137 4.693 4.556 -0.000 0.000 0.270 47 H C -0.883 174.454 175.328 0.015 0.000 1.095 47 H CA -0.332 55.725 56.048 0.014 0.000 1.186 47 H CB 0.686 30.459 29.762 0.020 0.000 1.562 47 H HN 0.042 nan 8.280 nan 0.000 0.536 48 D N 0.477 120.925 120.400 0.079 0.000 2.716 48 D HA -0.137 4.502 4.640 -0.000 0.000 0.239 48 D C -0.604 175.736 176.300 0.066 0.000 1.125 48 D CA 0.349 54.382 54.000 0.055 0.000 0.681 48 D CB -1.626 39.196 40.800 0.036 0.000 1.070 48 D HN 0.158 nan 8.370 nan 0.000 0.432 49 V N 0.271 120.233 119.914 0.079 0.000 2.567 49 V HA 0.166 4.286 4.120 -0.000 0.000 0.289 49 V C 1.050 177.175 176.094 0.052 0.000 1.049 49 V CA -0.429 61.912 62.300 0.068 0.000 0.969 49 V CB 1.787 33.655 31.823 0.074 0.000 0.995 49 V HN -0.018 nan 8.190 nan 0.000 0.471 50 K N 3.230 123.657 120.400 0.045 0.000 2.297 50 K HA 0.300 4.620 4.320 -0.000 0.000 0.286 50 K C 1.040 177.665 176.600 0.041 0.000 1.053 50 K CA -0.290 56.019 56.287 0.038 0.000 0.940 50 K CB 0.990 33.509 32.500 0.031 0.000 1.019 50 K HN 0.586 nan 8.250 nan 0.000 0.475 51 L N 2.869 124.114 121.223 0.037 0.000 2.089 51 L HA -0.300 4.040 4.340 -0.000 0.000 0.213 51 L C 1.150 178.045 176.870 0.042 0.000 1.079 51 L CA 1.772 56.635 54.840 0.039 0.000 0.758 51 L CB 0.016 42.094 42.059 0.032 0.000 0.891 51 L HN 0.696 nan 8.230 nan 0.000 0.433 52 E N -0.648 119.574 120.200 0.037 0.000 2.338 52 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 52 E C 1.125 177.752 176.600 0.045 0.000 1.007 52 E CA 0.857 57.279 56.400 0.036 0.000 0.849 52 E CB -0.286 29.430 29.700 0.027 0.000 0.774 52 E HN 0.589 nan 8.360 nan 0.000 0.506 53 N N 0.191 118.921 118.700 0.050 0.000 2.313 53 N HA 0.186 4.926 4.740 -0.000 0.000 0.207 53 N C -0.633 174.934 175.510 0.095 0.000 1.141 53 N CA -0.055 53.032 53.050 0.063 0.000 0.830 53 N CB 0.443 38.960 38.487 0.051 0.000 1.008 53 N HN 0.073 nan 8.380 nan 0.000 0.481 54 I N 0.906 121.530 120.570 0.090 0.000 2.448 54 I HA 0.200 4.370 4.170 -0.000 0.000 0.281 54 I C -0.999 175.176 176.117 0.097 0.000 1.027 54 I CA -0.798 60.558 61.300 0.094 0.000 1.111 54 I CB 1.245 39.285 38.000 0.067 0.000 1.236 54 I HN -0.121 nan 8.210 nan 0.000 0.452 55 D N 7.263 127.739 120.400 0.127 0.000 2.210 55 D HA 0.512 5.152 4.640 -0.000 0.000 0.249 55 D C -0.143 176.179 176.300 0.036 0.000 1.062 55 D CA 0.113 54.176 54.000 0.106 0.000 0.891 55 D CB 2.147 43.064 40.800 0.196 0.000 1.186 55 D HN 0.308 nan 8.370 nan 0.000 0.432 56 I N 2.107 122.703 120.570 0.044 0.000 2.466 56 I HA 0.165 4.335 4.170 -0.000 0.000 0.279 56 I C 0.328 176.457 176.117 0.019 0.000 1.033 56 I CA -0.502 60.826 61.300 0.046 0.000 1.123 56 I CB 1.104 39.161 38.000 0.094 0.000 1.237 56 I HN 0.060 nan 8.210 nan 0.000 0.460 57 E N 3.625 123.801 120.200 -0.040 0.000 2.239 57 E HA 0.657 5.007 4.350 -0.000 0.000 0.261 57 E C -0.487 175.981 176.600 -0.220 0.000 1.016 57 E CA -0.542 55.807 56.400 -0.085 0.000 0.882 57 E CB 2.437 32.092 29.700 -0.076 0.000 1.190 57 E HN 0.587 nan 8.360 nan 0.000 0.415 58 S N -0.522 115.027 115.700 -0.251 0.000 2.579 58 S HA 0.681 5.151 4.470 -0.000 0.000 0.272 58 S C -0.775 173.706 174.600 -0.198 0.000 1.141 58 S CA -0.757 57.183 58.200 -0.432 0.000 0.843 58 S CB 1.351 64.179 63.200 -0.620 0.000 1.122 58 S HN 0.369 nan 8.310 nan 0.000 0.468 59 V N -1.708 118.116 119.914 -0.151 0.000 3.141 59 V HA 0.698 4.817 4.120 -0.000 0.000 0.312 59 V C -2.540 173.576 176.094 0.036 0.000 1.157 59 V CA -2.353 59.925 62.300 -0.036 0.000 1.041 59 V CB 0.668 32.477 31.823 -0.023 0.000 1.071 59 V HN 0.630 nan 8.190 nan 0.000 0.441 60 P HA 0.118 nan 4.420 nan 0.000 0.208 60 P C 0.586 178.043 177.300 0.262 0.000 1.195 60 P CA 2.062 65.263 63.100 0.170 0.000 0.927 60 P CB -0.092 31.711 31.700 0.170 0.000 0.778 61 G N -2.703 106.221 108.800 0.207 0.000 2.816 61 G HA2 0.333 4.293 3.960 -0.000 0.000 0.288 61 G HA3 0.333 4.293 3.960 -0.000 0.000 0.288 61 G C 0.704 175.655 174.900 0.084 0.000 1.334 61 G CA -0.175 45.000 45.100 0.126 0.000 0.978 61 G HN -0.094 nan 8.290 nan 0.000 0.493 62 S N -0.678 115.043 115.700 0.035 0.000 2.402 62 S HA -0.146 4.324 4.470 -0.000 0.000 0.233 62 S C 1.585 176.218 174.600 0.055 0.000 1.030 62 S CA 1.357 59.575 58.200 0.031 0.000 1.003 62 S CB -0.297 62.909 63.200 0.010 0.000 0.813 62 S HN 0.612 nan 8.310 nan 0.000 0.477 63 W N 2.247 123.503 121.300 -0.073 0.000 2.350 63 W HA -0.164 4.496 4.660 -0.000 0.000 0.289 63 W C 1.046 177.541 176.519 -0.040 0.000 1.215 63 W CA 1.436 58.746 57.345 -0.058 0.000 1.236 63 W CB -0.140 29.292 29.460 -0.047 0.000 1.130 63 W HN 0.312 nan 8.180 nan 0.000 0.541 64 E N 0.628 120.849 120.200 0.034 0.000 2.435 64 E HA -0.056 4.293 4.350 -0.000 0.000 0.195 64 E C 2.145 178.673 176.600 -0.119 0.000 1.029 64 E CA 0.418 56.783 56.400 -0.058 0.000 0.865 64 E CB -0.619 29.114 29.700 0.055 0.000 0.833 64 E HN 0.279 nan 8.360 nan 0.000 0.510 65 L N 0.830 121.982 121.223 -0.117 0.000 1.971 65 L HA -0.192 4.147 4.340 -0.000 0.000 0.215 65 L C -0.616 176.160 176.870 -0.157 0.000 1.072 65 L CA 1.760 56.526 54.840 -0.122 0.000 0.758 65 L CB -1.374 40.618 42.059 -0.111 0.000 0.889 65 L HN 0.184 nan 8.230 nan 0.000 0.433 66 P HA -0.197 nan 4.420 nan 0.000 0.215 66 P C 1.433 178.629 177.300 -0.173 0.000 1.157 66 P CA 1.354 64.333 63.100 -0.202 0.000 0.868 66 P CB -0.051 31.490 31.700 -0.265 0.000 0.788 67 Q N -1.011 118.670 119.800 -0.198 0.000 2.084 67 Q HA -0.072 4.267 4.340 -0.000 0.000 0.202 67 Q C 2.429 178.373 176.000 -0.093 0.000 0.978 67 Q CA 1.668 57.388 55.803 -0.139 0.000 0.844 67 Q CB -1.135 27.520 28.738 -0.138 0.000 0.898 67 Q HN 0.285 nan 8.270 nan 0.000 0.426 68 G N 1.368 110.113 108.800 -0.093 0.000 2.402 68 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 68 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 68 G C 1.472 176.327 174.900 -0.076 0.000 1.162 68 G CA 0.481 45.538 45.100 -0.072 0.000 0.777 68 G HN 0.194 nan 8.290 nan 0.000 0.539 69 I N -0.017 120.496 120.570 -0.095 0.000 2.179 69 I HA -0.142 4.028 4.170 -0.000 0.000 0.242 69 I C 2.849 178.926 176.117 -0.066 0.000 1.088 69 I CA 1.033 62.275 61.300 -0.097 0.000 1.357 69 I CB -0.253 37.680 38.000 -0.112 0.000 1.051 69 I HN 0.099 nan 8.210 nan 0.000 0.409 70 R N 1.248 121.708 120.500 -0.066 0.000 2.094 70 R HA -0.239 4.101 4.340 -0.000 0.000 0.239 70 R C 2.374 178.661 176.300 -0.022 0.000 1.137 70 R CA 1.954 58.028 56.100 -0.044 0.000 0.943 70 R CB -0.369 29.898 30.300 -0.054 0.000 0.850 70 R HN 0.373 nan 8.270 nan 0.000 0.433 71 A N 0.403 123.208 122.820 -0.024 0.000 1.859 71 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 71 A C 2.304 179.897 177.584 0.016 0.000 1.198 71 A CA 2.263 54.296 52.037 -0.006 0.000 0.629 71 A CB -0.938 18.056 19.000 -0.011 0.000 0.830 71 A HN 0.481 nan 8.150 nan 0.000 0.446 72 S N -0.148 115.562 115.700 0.016 0.000 2.370 72 S HA -0.142 4.327 4.470 -0.000 0.000 0.226 72 S C 1.775 176.462 174.600 0.145 0.000 1.033 72 S CA 1.424 59.666 58.200 0.071 0.000 1.011 72 S CB -0.437 62.771 63.200 0.014 0.000 0.852 72 S HN 0.447 nan 8.310 nan 0.000 0.457 73 I N 1.738 122.363 120.570 0.092 0.000 2.399 73 I HA -0.191 3.979 4.170 -0.000 0.000 0.254 73 I C 2.429 178.600 176.117 0.090 0.000 1.146 73 I CA 1.095 62.470 61.300 0.124 0.000 1.412 73 I CB -1.592 36.438 38.000 0.050 0.000 1.076 73 I HN 0.250 nan 8.210 nan 0.000 0.432 74 A N 0.262 123.115 122.820 0.055 0.000 1.903 74 A HA -0.073 4.246 4.320 -0.000 0.000 0.213 74 A C 2.396 179.997 177.584 0.029 0.000 1.185 74 A CA 0.457 52.513 52.037 0.031 0.000 0.628 74 A CB -0.210 18.799 19.000 0.016 0.000 0.830 74 A HN 0.171 nan 8.150 nan 0.000 0.446 75 R N 0.574 121.099 120.500 0.043 0.000 2.070 75 R HA -0.026 4.314 4.340 -0.000 0.000 0.232 75 R C 0.180 176.483 176.300 0.004 0.000 1.138 75 R CA 1.253 57.371 56.100 0.030 0.000 0.936 75 R CB -0.809 29.520 30.300 0.048 0.000 0.839 75 R HN 0.557 nan 8.270 nan 0.000 0.429 76 N N -0.671 118.033 118.700 0.006 0.000 2.989 76 N HA 0.232 4.972 4.740 -0.000 0.000 0.338 76 N C -0.637 174.749 175.510 -0.206 0.000 1.369 76 N CA -0.367 52.596 53.050 -0.145 0.000 0.794 76 N CB 0.693 39.005 38.487 -0.292 0.000 1.359 76 N HN -0.170 nan 8.380 nan 0.000 0.609 77 T N 0.570 114.873 114.554 -0.417 0.000 2.841 77 T HA 0.578 4.928 4.350 -0.000 0.000 0.285 77 T C -1.265 173.131 174.700 -0.508 0.000 0.991 77 T CA -0.277 61.645 62.100 -0.297 0.000 0.966 77 T CB 0.364 69.136 68.868 -0.160 0.000 0.962 77 T HN 0.232 nan 8.240 nan 0.000 0.438 78 Y N 0.452 120.748 120.300 -0.008 0.000 2.602 78 Y HA 0.405 4.955 4.550 -0.000 0.000 0.342 78 Y C 1.098 176.993 175.900 -0.008 0.000 1.029 78 Y CA -1.098 56.998 58.100 -0.007 0.000 1.080 78 Y CB 1.483 39.938 38.460 -0.008 0.000 1.284 78 Y HN 0.544 nan 8.280 nan 0.000 0.485 79 D N 0.561 121.061 120.400 0.166 0.000 2.355 79 D HA 0.339 4.979 4.640 -0.000 0.000 0.206 79 D C -0.051 176.290 176.300 0.068 0.000 1.010 79 D CA 0.730 54.780 54.000 0.084 0.000 0.875 79 D CB 0.764 41.597 40.800 0.057 0.000 0.966 79 D HN 0.473 nan 8.370 nan 0.000 0.512 80 A N 0.363 123.231 122.820 0.080 0.000 2.605 80 A HA 0.523 4.843 4.320 -0.000 0.000 0.294 80 A C -1.604 175.970 177.584 -0.016 0.000 1.062 80 A CA -0.614 51.437 52.037 0.023 0.000 0.682 80 A CB 1.929 20.933 19.000 0.007 0.000 1.278 80 A HN -0.041 nan 8.150 nan 0.000 0.410 81 V N 1.606 121.484 119.914 -0.060 0.000 2.925 81 V HA 0.833 4.953 4.120 -0.000 0.000 0.311 81 V C -1.556 174.477 176.094 -0.102 0.000 1.104 81 V CA -0.789 61.438 62.300 -0.122 0.000 0.954 81 V CB 1.766 33.485 31.823 -0.174 0.000 1.022 81 V HN 0.816 nan 8.190 nan 0.000 0.427 82 I N 5.315 125.825 120.570 -0.100 0.000 2.389 82 I HA 0.586 4.756 4.170 -0.000 0.000 0.288 82 I C 0.661 176.712 176.117 -0.111 0.000 0.999 82 I CA -0.541 60.703 61.300 -0.095 0.000 1.129 82 I CB 1.789 39.779 38.000 -0.018 0.000 1.288 82 I HN 0.816 nan 8.210 nan 0.000 0.444 83 G N 7.517 116.217 108.800 -0.166 0.000 2.319 83 G HA2 0.699 4.659 3.960 -0.000 0.000 0.308 83 G HA3 0.699 4.659 3.960 -0.000 0.000 0.308 83 G C -0.639 174.155 174.900 -0.177 0.000 1.117 83 G CA -0.293 44.716 45.100 -0.151 0.000 0.903 83 G HN 0.499 nan 8.290 nan 0.000 0.436 84 I N 1.825 122.358 120.570 -0.062 0.000 2.465 84 I HA 0.723 4.893 4.170 -0.000 0.000 0.291 84 I C 0.417 176.565 176.117 0.053 0.000 1.014 84 I CA -0.569 60.721 61.300 -0.017 0.000 1.093 84 I CB 2.470 40.546 38.000 0.127 0.000 1.267 84 I HN 0.672 nan 8.210 nan 0.000 0.431 85 G N 4.095 112.918 108.800 0.038 0.000 2.601 85 G HA2 0.538 4.498 3.960 -0.000 0.000 0.291 85 G HA3 0.538 4.498 3.960 -0.000 0.000 0.291 85 G C -1.911 173.040 174.900 0.086 0.000 1.456 85 G CA -0.553 44.593 45.100 0.077 0.000 0.804 85 G HN 0.557 nan 8.290 nan 0.000 0.499 86 V N -0.162 119.821 119.914 0.115 0.000 2.525 86 V HA 0.842 4.962 4.120 -0.000 0.000 0.299 86 V C -1.074 175.105 176.094 0.141 0.000 1.034 86 V CA -0.901 61.474 62.300 0.126 0.000 0.863 86 V CB 1.098 33.000 31.823 0.132 0.000 0.999 86 V HN 0.704 nan 8.190 nan 0.000 0.423 87 L N 6.769 128.092 121.223 0.166 0.000 2.307 87 L HA 0.647 4.987 4.340 -0.000 0.000 0.284 87 L C -0.346 176.747 176.870 0.373 0.000 1.023 87 L CA -0.441 54.548 54.840 0.248 0.000 0.810 87 L CB 1.774 43.947 42.059 0.190 0.000 1.231 87 L HN 0.582 nan 8.230 nan 0.000 0.423 88 I N 3.333 124.063 120.570 0.266 0.000 2.433 88 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 88 I C 0.113 176.128 176.117 -0.170 0.000 1.001 88 I CA -1.087 60.239 61.300 0.043 0.000 1.119 88 I CB 1.737 39.759 38.000 0.036 0.000 1.289 88 I HN 0.446 nan 8.210 nan 0.000 0.438 89 K N 3.915 123.869 120.400 -0.744 0.000 2.484 89 K HA 0.201 4.521 4.320 -0.000 0.000 0.280 89 K C 0.090 176.523 176.600 -0.279 0.000 1.013 89 K CA 0.255 56.020 56.287 -0.870 0.000 1.029 89 K CB 0.817 32.788 32.500 -0.881 0.000 0.902 89 K HN 0.907 nan 8.250 nan 0.000 0.481 90 G N 1.297 110.030 108.800 -0.113 0.000 3.008 90 G HA2 0.165 4.125 3.960 -0.000 0.000 0.181 90 G HA3 0.165 4.125 3.960 -0.000 0.000 0.181 90 G C 0.478 175.364 174.900 -0.024 0.000 1.309 90 G CA -0.350 44.730 45.100 -0.033 0.000 1.009 90 G HN 0.518 nan 8.290 nan 0.000 0.584 91 S N -0.591 115.109 115.700 0.001 0.000 2.470 91 S HA 0.104 4.574 4.470 -0.000 0.000 0.225 91 S C 1.394 176.011 174.600 0.027 0.000 1.006 91 S CA 1.047 59.250 58.200 0.005 0.000 0.934 91 S CB -0.162 63.040 63.200 0.003 0.000 0.778 91 S HN 0.932 nan 8.310 nan 0.000 0.517 92 T N -0.981 113.606 114.554 0.055 0.000 2.876 92 T HA 0.429 4.778 4.350 -0.000 0.000 0.277 92 T C 0.844 175.619 174.700 0.125 0.000 0.997 92 T CA -0.753 61.401 62.100 0.089 0.000 0.966 92 T CB 0.521 69.451 68.868 0.103 0.000 1.312 92 T HN -0.153 nan 8.240 nan 0.000 0.598 93 M N 0.286 119.978 119.600 0.154 0.000 2.561 93 M HA 0.068 4.548 4.480 -0.000 0.000 0.238 93 M C 1.846 178.228 176.300 0.136 0.000 1.131 93 M CA 0.438 55.804 55.300 0.109 0.000 1.046 93 M CB -1.581 31.126 32.600 0.178 0.000 1.532 93 M HN 0.785 nan 8.290 nan 0.000 0.497 94 H N 0.189 119.341 119.070 0.138 0.000 2.321 94 H HA -0.256 4.300 4.556 -0.000 0.000 0.295 94 H C 1.916 177.307 175.328 0.105 0.000 1.102 94 H CA 2.313 58.444 56.048 0.138 0.000 1.266 94 H CB -0.262 29.555 29.762 0.090 0.000 1.363 94 H HN 0.372 nan 8.280 nan 0.000 0.492 95 F N 1.917 121.906 119.950 0.064 0.000 2.065 95 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 95 F C 2.273 178.012 175.800 -0.102 0.000 1.112 95 F CA 2.110 60.105 58.000 -0.007 0.000 1.212 95 F CB -0.274 38.729 39.000 0.005 0.000 0.975 95 F HN 0.139 nan 8.300 nan 0.000 0.476 96 E N -0.355 119.718 120.200 -0.212 0.000 2.058 96 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 96 E C 1.992 178.309 176.600 -0.470 0.000 0.997 96 E CA 2.115 58.245 56.400 -0.450 0.000 0.801 96 E CB -0.741 28.671 29.700 -0.480 0.000 0.746 96 E HN 0.576 nan 8.360 nan 0.000 0.450 97 Y N 0.069 120.295 120.300 -0.124 0.000 2.220 97 Y HA -0.096 4.454 4.550 -0.000 0.000 0.291 97 Y C 2.093 177.918 175.900 -0.125 0.000 1.129 97 Y CA 0.425 58.456 58.100 -0.115 0.000 1.161 97 Y CB -0.363 38.029 38.460 -0.113 0.000 0.997 97 Y HN 0.043 nan 8.280 nan 0.000 0.522 98 I N -0.784 119.725 120.570 -0.101 0.000 2.179 98 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 98 I C 2.301 178.394 176.117 -0.041 0.000 1.088 98 I CA 1.322 62.601 61.300 -0.035 0.000 1.357 98 I CB -1.540 36.382 38.000 -0.129 0.000 1.051 98 I HN 0.125 nan 8.210 nan 0.000 0.409 99 S N 0.428 115.988 115.700 -0.234 0.000 2.359 99 S HA -0.279 4.190 4.470 -0.000 0.000 0.223 99 S C 1.975 176.486 174.600 -0.148 0.000 1.039 99 S CA 1.906 59.937 58.200 -0.282 0.000 1.042 99 S CB -0.378 62.480 63.200 -0.570 0.000 0.915 99 S HN 0.497 nan 8.310 nan 0.000 0.439 100 E N 0.896 121.040 120.200 -0.093 0.000 2.058 100 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 100 E C 2.172 178.858 176.600 0.144 0.000 0.997 100 E CA 1.071 57.494 56.400 0.039 0.000 0.801 100 E CB -0.260 29.501 29.700 0.101 0.000 0.746 100 E HN 0.476 nan 8.360 nan 0.000 0.450 101 A N 0.408 123.310 122.820 0.137 0.000 1.898 101 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 101 A C 2.402 179.994 177.584 0.014 0.000 1.181 101 A CA 1.382 53.505 52.037 0.143 0.000 0.620 101 A CB -0.613 18.558 19.000 0.284 0.000 0.819 101 A HN 0.231 nan 8.150 nan 0.000 0.442 102 V N -0.441 119.457 119.914 -0.027 0.000 2.358 102 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 102 V C 2.577 178.592 176.094 -0.131 0.000 1.047 102 V CA 1.921 64.147 62.300 -0.124 0.000 1.035 102 V CB -0.625 31.143 31.823 -0.093 0.000 0.658 102 V HN 0.367 nan 8.190 nan 0.000 0.452 103 V N -0.590 119.244 119.914 -0.133 0.000 2.343 103 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 103 V C 2.419 178.381 176.094 -0.219 0.000 1.051 103 V CA 1.961 64.144 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 0.612 nan 8.190 nan 0.000 0.451 104 H N 0.230 119.249 119.070 -0.084 0.000 2.387 104 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 104 H C 2.391 177.662 175.328 -0.096 0.000 1.090 104 H CA 1.652 57.656 56.048 -0.074 0.000 1.332 104 H CB -0.576 29.154 29.762 -0.054 0.000 1.386 104 H HN 0.489 nan 8.280 nan 0.000 0.516 105 G N 0.976 109.760 108.800 -0.027 0.000 2.446 105 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 105 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 105 G C 1.960 176.792 174.900 -0.113 0.000 1.168 105 G CA 0.601 45.637 45.100 -0.105 0.000 0.771 105 G HN 0.256 nan 8.290 nan 0.000 0.551 106 L N -0.510 120.635 121.223 -0.129 0.000 2.046 106 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 106 L C 2.834 179.643 176.870 -0.102 0.000 1.077 106 L CA 1.501 56.265 54.840 -0.127 0.000 0.747 106 L CB -0.381 41.590 42.059 -0.147 0.000 0.896 106 L HN 0.286 nan 8.230 nan 0.000 0.432 107 M N 0.060 119.603 119.600 -0.095 0.000 2.117 107 M HA -0.216 4.264 4.480 -0.000 0.000 0.262 107 M C 2.354 178.626 176.300 -0.047 0.000 1.065 107 M CA 1.746 57.004 55.300 -0.071 0.000 1.114 107 M CB -0.464 32.093 32.600 -0.070 0.000 1.361 107 M HN 0.022 nan 8.290 nan 0.000 0.408 108 R N -0.695 119.783 120.500 -0.037 0.000 2.070 108 R HA -0.117 4.223 4.340 -0.000 0.000 0.233 108 R C 1.881 178.156 176.300 -0.043 0.000 1.137 108 R CA 2.052 58.133 56.100 -0.031 0.000 0.945 108 R CB -0.633 29.649 30.300 -0.030 0.000 0.845 108 R HN 0.347 nan 8.270 nan 0.000 0.430 109 V N 0.702 120.580 119.914 -0.059 0.000 2.380 109 V HA -0.217 3.903 4.120 -0.000 0.000 0.251 109 V C 2.375 178.440 176.094 -0.047 0.000 1.063 109 V CA 2.125 64.390 62.300 -0.059 0.000 1.055 109 V CB -0.884 30.893 31.823 -0.078 0.000 0.657 109 V HN 0.713 nan 8.190 nan 0.000 0.455 110 G N -0.626 108.143 108.800 -0.051 0.000 2.404 110 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.215 110 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.215 110 G C 1.535 176.417 174.900 -0.029 0.000 1.174 110 G CA 0.664 45.738 45.100 -0.042 0.000 0.780 110 G HN 0.462 nan 8.290 nan 0.000 0.537 111 L N 0.466 121.672 121.223 -0.028 0.000 2.201 111 L HA -0.020 4.320 4.340 -0.000 0.000 0.212 111 L C 2.315 179.175 176.870 -0.016 0.000 1.105 111 L CA 0.877 55.705 54.840 -0.019 0.000 0.775 111 L CB -0.278 41.771 42.059 -0.016 0.000 0.913 111 L HN 0.115 nan 8.230 nan 0.000 0.440 112 D N -0.567 119.822 120.400 -0.020 0.000 2.120 112 D HA -0.124 4.516 4.640 -0.000 0.000 0.202 112 D C 2.399 178.691 176.300 -0.013 0.000 0.972 112 D CA 1.665 55.655 54.000 -0.017 0.000 0.837 112 D CB -0.042 40.746 40.800 -0.021 0.000 0.989 112 D HN 0.262 nan 8.370 nan 0.000 0.469 113 S N -0.736 114.956 115.700 -0.014 0.000 2.436 113 S HA 0.117 4.587 4.470 -0.000 0.000 0.228 113 S C 1.898 176.496 174.600 -0.003 0.000 1.014 113 S CA 1.296 59.492 58.200 -0.007 0.000 0.950 113 S CB 0.100 63.297 63.200 -0.005 0.000 0.784 113 S HN 0.337 nan 8.310 nan 0.000 0.504 114 G N 0.128 108.924 108.800 -0.006 0.000 2.176 114 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.253 114 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.253 114 G C 0.049 174.949 174.900 0.000 0.000 0.979 114 G CA 0.127 45.225 45.100 -0.003 0.000 0.641 114 G HN 0.820 nan 8.290 nan 0.000 0.530 115 V N 1.975 121.890 119.914 0.002 0.000 2.432 115 V HA 0.452 4.572 4.120 -0.000 0.000 0.275 115 V C -1.598 174.491 176.094 -0.008 0.000 1.043 115 V CA -1.643 60.662 62.300 0.008 0.000 0.925 115 V CB 1.479 33.317 31.823 0.024 0.000 0.985 115 V HN 0.093 nan 8.190 nan 0.000 0.466 116 P HA 0.120 nan 4.420 nan 0.000 0.264 116 P C -0.785 176.492 177.300 -0.039 0.000 1.193 116 P CA 0.192 63.279 63.100 -0.022 0.000 0.763 116 P CB 0.497 32.188 31.700 -0.014 0.000 0.810 117 V N 6.002 125.882 119.914 -0.056 0.000 2.407 117 V HA 0.254 4.374 4.120 -0.000 0.000 0.291 117 V C 0.169 176.201 176.094 -0.103 0.000 1.018 117 V CA -0.579 61.671 62.300 -0.084 0.000 0.842 117 V CB 1.423 33.191 31.823 -0.093 0.000 0.996 117 V HN 0.355 nan 8.190 nan 0.000 0.426 118 I N 5.184 125.682 120.570 -0.120 0.000 2.365 118 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 118 I C -0.101 175.845 176.117 -0.285 0.000 1.004 118 I CA -0.370 60.834 61.300 -0.159 0.000 1.311 118 I CB 1.413 39.349 38.000 -0.107 0.000 1.401 118 I HN 0.456 nan 8.210 nan 0.000 0.491 119 L N 6.918 127.935 121.223 -0.343 0.000 2.342 119 L HA 0.499 4.839 4.340 -0.000 0.000 0.285 119 L C 0.817 177.141 176.870 -0.910 0.000 1.095 119 L CA 0.457 55.029 54.840 -0.447 0.000 0.843 119 L CB 0.275 42.160 42.059 -0.290 0.000 1.201 119 L HN 0.689 nan 8.230 nan 0.000 0.445 120 G N 6.311 114.503 108.800 -1.013 0.000 4.433 120 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 -0.305 174.098 174.900 -0.828 0.000 1.254 120 G CA -0.311 43.665 45.100 -1.874 0.000 0.999 120 G HN 0.466 nan 8.290 nan 0.000 0.576 121 L N 1.349 122.284 121.223 -0.480 0.000 2.272 121 L HA 0.548 4.888 4.340 -0.000 0.000 0.289 121 L C -0.621 176.229 176.870 -0.033 0.000 1.032 121 L CA -0.569 54.166 54.840 -0.175 0.000 0.810 121 L CB 1.552 43.516 42.059 -0.159 0.000 1.205 121 L HN 0.010 nan 8.230 nan 0.000 0.422 122 L N 4.111 125.373 121.223 0.065 0.000 2.296 122 L HA 0.414 4.754 4.340 -0.000 0.000 0.286 122 L C 0.117 177.059 176.870 0.120 0.000 1.023 122 L CA -0.508 54.402 54.840 0.116 0.000 0.812 122 L CB 1.891 44.036 42.059 0.143 0.000 1.223 122 L HN 0.574 nan 8.230 nan 0.000 0.421 123 T N 0.562 115.200 114.554 0.140 0.000 3.060 123 T HA 0.533 4.882 4.350 -0.000 0.000 0.367 123 T C -0.264 174.627 174.700 0.319 0.000 1.229 123 T CA -0.680 61.574 62.100 0.256 0.000 1.104 123 T CB 0.655 69.581 68.868 0.096 0.000 1.083 123 T HN 0.322 nan 8.240 nan 0.000 0.524 124 V N 1.569 121.637 119.914 0.256 0.000 3.096 124 V HA 0.590 4.710 4.120 -0.000 0.000 0.319 124 V C 0.706 176.742 176.094 -0.097 0.000 1.103 124 V CA -1.216 61.137 62.300 0.089 0.000 1.016 124 V CB 1.321 33.179 31.823 0.058 0.000 1.090 124 V HN 0.463 nan 8.190 nan 0.000 0.449 125 L N 1.609 122.765 121.223 -0.112 0.000 2.307 125 L HA 0.287 4.627 4.340 -0.000 0.000 0.211 125 L C 0.570 177.351 176.870 -0.149 0.000 1.099 125 L CA 1.184 55.907 54.840 -0.195 0.000 0.816 125 L CB -1.677 40.308 42.059 -0.124 0.000 0.952 125 L HN 1.117 nan 8.230 nan 0.000 0.455 126 N N -3.309 115.343 118.700 -0.080 0.000 2.710 126 N HA 0.065 4.805 4.740 -0.000 0.000 0.257 126 N C 0.252 175.754 175.510 -0.014 0.000 1.327 126 N CA -0.555 52.465 53.050 -0.050 0.000 0.861 126 N CB 0.886 39.345 38.487 -0.047 0.000 1.532 126 N HN -0.194 nan 8.380 nan 0.000 0.499 127 E N 0.059 120.259 120.200 0.000 0.000 2.130 127 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 127 E C 0.689 177.304 176.600 0.026 0.000 0.998 127 E CA 1.890 58.303 56.400 0.021 0.000 0.806 127 E CB 0.018 29.731 29.700 0.021 0.000 0.738 127 E HN 0.666 nan 8.360 nan 0.000 0.459 128 E N 0.391 120.599 120.200 0.013 0.000 2.058 128 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 128 E C 2.133 178.759 176.600 0.043 0.000 0.997 128 E CA 1.587 58.000 56.400 0.022 0.000 0.801 128 E CB -0.235 29.461 29.700 -0.007 0.000 0.746 128 E HN 0.413 nan 8.360 nan 0.000 0.450 129 Q N -0.095 119.717 119.800 0.021 0.000 2.181 129 Q HA -0.151 4.189 4.340 -0.000 0.000 0.205 129 Q C 2.178 178.226 176.000 0.080 0.000 0.980 129 Q CA 1.335 57.163 55.803 0.042 0.000 0.862 129 Q CB -0.231 28.516 28.738 0.015 0.000 0.905 129 Q HN 0.325 nan 8.270 nan 0.000 0.429 130 A N 1.040 123.895 122.820 0.059 0.000 1.841 130 A HA -0.148 4.172 4.320 -0.000 0.000 0.214 130 A C 2.095 179.705 177.584 0.044 0.000 1.195 130 A CA 1.048 53.116 52.037 0.052 0.000 0.611 130 A CB -0.758 18.277 19.000 0.058 0.000 0.835 130 A HN 0.274 nan 8.150 nan 0.000 0.443 131 L N -2.055 119.202 121.223 0.057 0.000 2.042 131 L HA -0.237 4.102 4.340 -0.000 0.000 0.210 131 L C 2.606 179.513 176.870 0.061 0.000 1.076 131 L CA 1.896 56.764 54.840 0.047 0.000 0.749 131 L CB -0.721 41.369 42.059 0.053 0.000 0.893 131 L HN 0.570 nan 8.230 nan 0.000 0.432 132 Y N 1.047 121.331 120.300 -0.027 0.000 2.165 132 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 132 Y C 2.565 178.442 175.900 -0.038 0.000 1.155 132 Y CA 1.538 59.627 58.100 -0.019 0.000 1.164 132 Y CB -0.113 38.343 38.460 -0.008 0.000 0.978 132 Y HN -0.002 nan 8.280 nan 0.000 0.513 133 R N -0.565 119.909 120.500 -0.043 0.000 2.299 133 R HA 0.162 4.502 4.340 -0.000 0.000 0.197 133 R C 1.624 177.770 176.300 -0.256 0.000 0.971 133 R CA 0.532 56.462 56.100 -0.283 0.000 1.030 133 R CB -0.049 29.970 30.300 -0.469 0.000 0.932 133 R HN 0.284 nan 8.270 nan 0.000 0.477 134 A N -0.038 122.687 122.820 -0.159 0.000 2.379 134 A HA 0.338 4.658 4.320 -0.000 0.000 0.236 134 A C 1.315 178.804 177.584 -0.158 0.000 1.272 134 A CA 0.474 52.422 52.037 -0.148 0.000 0.886 134 A CB 0.081 19.036 19.000 -0.075 0.000 0.962 134 A HN 0.361 nan 8.150 nan 0.000 0.504 135 G N -1.555 107.130 108.800 -0.191 0.000 2.199 135 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.254 135 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.254 135 G C 0.015 174.839 174.900 -0.128 0.000 0.982 135 G CA 0.359 45.351 45.100 -0.180 0.000 0.632 135 G HN 0.333 nan 8.290 nan 0.000 0.529 136 L N 0.476 121.647 121.223 -0.086 0.000 2.479 136 L HA 0.485 4.825 4.340 -0.000 0.000 0.249 136 L C 1.400 178.278 176.870 0.014 0.000 1.178 136 L CA 0.529 55.353 54.840 -0.028 0.000 0.811 136 L CB -0.242 41.817 42.059 0.001 0.000 1.187 136 L HN 0.439 nan 8.230 nan 0.000 0.480 137 N N 0.637 119.369 118.700 0.052 0.000 2.708 137 N HA -0.246 4.494 4.740 -0.000 0.000 0.251 137 N C 0.812 176.421 175.510 0.164 0.000 1.017 137 N CA 0.351 53.467 53.050 0.110 0.000 0.742 137 N CB -1.072 37.508 38.487 0.154 0.000 0.943 137 N HN 1.052 nan 8.380 nan 0.000 0.539 138 G N -2.205 106.634 108.800 0.065 0.000 2.176 138 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.253 138 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.253 138 G C 0.418 175.263 174.900 -0.090 0.000 0.979 138 G CA 0.118 45.256 45.100 0.063 0.000 0.641 138 G HN 0.780 nan 8.290 nan 0.000 0.530 139 G N -0.945 107.597 108.800 -0.429 0.000 2.522 139 G HA2 0.563 4.523 3.960 -0.000 0.000 0.304 139 G HA3 0.563 4.523 3.960 -0.000 0.000 0.304 139 G C -0.411 174.272 174.900 -0.362 0.000 1.210 139 G CA 0.016 44.542 45.100 -0.958 0.000 0.960 139 G HN 0.882 nan 8.290 nan 0.000 0.497 140 H N 0.177 119.034 119.070 -0.356 0.000 2.562 140 H HA 0.293 4.849 4.556 -0.000 0.000 0.314 140 H C 0.190 175.455 175.328 -0.104 0.000 1.079 140 H CA -0.816 55.120 56.048 -0.187 0.000 1.349 140 H CB 0.842 30.503 29.762 -0.168 0.000 1.432 140 H HN 0.333 nan 8.280 nan 0.000 0.479 141 N N 3.466 121.820 118.700 -0.577 0.000 2.431 141 N HA -0.055 4.685 4.740 -0.000 0.000 0.265 141 N C 0.097 175.101 175.510 -0.842 0.000 1.184 141 N CA 0.240 52.974 53.050 -0.527 0.000 0.943 141 N CB 0.206 38.482 38.487 -0.352 0.000 1.080 141 N HN 0.698 nan 8.380 nan 0.000 0.477 142 H N 2.000 120.536 119.070 -0.889 0.000 2.524 142 H HA 0.084 4.640 4.556 -0.000 0.000 0.282 142 H C 1.788 176.175 175.328 -1.567 0.000 1.016 142 H CA 1.114 56.515 56.048 -1.079 0.000 1.270 142 H CB -0.017 29.200 29.762 -0.908 0.000 1.394 142 H HN 0.731 nan 8.280 nan 0.000 0.568 143 G N 0.235 108.389 108.800 -1.075 0.000 2.450 143 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 143 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 143 G C 1.466 176.152 174.900 -0.356 0.000 1.130 143 G CA 0.895 45.594 45.100 -0.668 0.000 0.760 143 G HN 0.477 nan 8.290 nan 0.000 0.557 144 N N 0.711 119.193 118.700 -0.364 0.000 2.058 144 N HA -0.109 4.631 4.740 -0.000 0.000 0.191 144 N C 1.622 177.064 175.510 -0.114 0.000 1.037 144 N CA 1.140 54.087 53.050 -0.171 0.000 0.848 144 N CB -0.129 38.273 38.487 -0.141 0.000 1.021 144 N HN 0.141 nan 8.380 nan 0.000 0.422 145 D N 0.409 120.681 120.400 -0.213 0.000 2.123 145 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 145 D C 1.662 178.016 176.300 0.090 0.000 0.992 145 D CA 0.903 54.862 54.000 -0.068 0.000 0.833 145 D CB -0.320 40.413 40.800 -0.111 0.000 0.954 145 D HN 0.431 nan 8.370 nan 0.000 0.455 146 W N 1.449 122.747 121.300 -0.003 0.000 2.358 146 W HA 0.033 4.693 4.660 0.000 0.000 0.303 146 W C 2.591 179.090 176.519 -0.034 0.000 1.208 146 W CA 0.794 58.132 57.345 -0.011 0.000 1.274 146 W CB -1.514 27.946 29.460 -0.001 0.000 1.138 146 W HN 0.017 nan 8.180 nan 0.000 0.515 147 G N 0.379 109.276 108.800 0.162 0.000 2.480 147 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.216 147 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.216 147 G C 1.736 176.594 174.900 -0.069 0.000 1.200 147 G CA 1.871 47.005 45.100 0.056 0.000 0.782 147 G HN 0.242 nan 8.290 nan 0.000 0.554 148 S N 1.206 116.862 115.700 -0.074 0.000 2.383 148 S HA -0.056 4.414 4.470 -0.000 0.000 0.229 148 S C 2.749 177.257 174.600 -0.153 0.000 1.030 148 S CA 1.301 59.355 58.200 -0.243 0.000 1.002 148 S CB -0.420 62.800 63.200 0.033 0.000 0.829 148 S HN 0.626 nan 8.310 nan 0.000 0.467 149 A N 1.653 124.465 122.820 -0.013 0.000 1.902 149 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 149 A C 2.382 179.955 177.584 -0.018 0.000 1.181 149 A CA 1.655 53.701 52.037 0.014 0.000 0.623 149 A CB -1.118 17.933 19.000 0.086 0.000 0.818 149 A HN 0.517 nan 8.150 nan 0.000 0.443 150 A N -0.472 122.338 122.820 -0.018 0.000 1.883 150 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 150 A C 2.249 179.801 177.584 -0.054 0.000 1.186 150 A CA 1.915 53.937 52.037 -0.026 0.000 0.624 150 A CB -1.057 17.937 19.000 -0.010 0.000 0.822 150 A HN 0.402 nan 8.150 nan 0.000 0.444 151 V N 0.020 119.860 119.914 -0.123 0.000 2.287 151 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 151 V C 2.570 178.618 176.094 -0.076 0.000 1.053 151 V CA 2.447 64.666 62.300 -0.135 0.000 1.027 151 V CB -0.755 30.871 31.823 -0.328 0.000 0.646 151 V HN 0.787 nan 8.190 nan 0.000 0.447 152 E N -0.498 119.655 120.200 -0.079 0.000 2.051 152 E HA -0.251 4.099 4.350 -0.000 0.000 0.192 152 E C 2.311 178.904 176.600 -0.011 0.000 0.991 152 E CA 1.546 57.931 56.400 -0.024 0.000 0.799 152 E CB -0.088 29.606 29.700 -0.010 0.000 0.748 152 E HN 0.348 nan 8.360 nan 0.000 0.449 153 M N 0.141 119.733 119.600 -0.014 0.000 2.159 153 M HA -0.059 4.421 4.480 -0.000 0.000 0.263 153 M C 2.375 178.674 176.300 -0.003 0.000 1.063 153 M CA 1.483 56.779 55.300 -0.007 0.000 1.110 153 M CB -1.395 31.199 32.600 -0.010 0.000 1.374 153 M HN 0.273 nan 8.290 nan 0.000 0.411 154 G N 0.422 109.220 108.800 -0.003 0.000 2.421 154 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 154 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 154 G C 1.699 176.605 174.900 0.010 0.000 1.171 154 G CA 0.567 45.671 45.100 0.008 0.000 0.775 154 G HN 0.405 nan 8.290 nan 0.000 0.543 155 L N 0.111 121.339 121.223 0.008 0.000 1.994 155 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 155 L C 2.919 179.795 176.870 0.010 0.000 1.071 155 L CA 1.486 56.333 54.840 0.013 0.000 0.745 155 L CB -0.437 41.632 42.059 0.017 0.000 0.892 155 L HN 0.171 nan 8.230 nan 0.000 0.431 156 K N 0.199 120.604 120.400 0.008 0.000 2.281 156 K HA -0.148 4.172 4.320 -0.000 0.000 0.203 156 K C 2.119 178.723 176.600 0.006 0.000 1.046 156 K CA 1.135 57.426 56.287 0.007 0.000 0.938 156 K CB -0.231 32.273 32.500 0.006 0.000 0.737 156 K HN 0.326 nan 8.250 nan 0.000 0.458 157 A N 1.524 124.348 122.820 0.006 0.000 1.930 157 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 157 A C 1.312 178.899 177.584 0.006 0.000 1.175 157 A CA 0.732 52.773 52.037 0.006 0.000 0.627 157 A CB -0.314 18.691 19.000 0.008 0.000 0.815 157 A HN 0.093 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