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 2h8g_1_A DATA FIRST_RESID 22 DATA SEQUENCE ILRPISSVVF VIAMQAEALP LVNKFGLSET TDSPLGKGLP WVLYHGVHKD DATA SEQUENCE LRINVVCPGR DAALGIDSVG TVPASLITFA SIQALKPDII INAGTCGGFK DATA SEQUENCE VKGANIGDVF LVSDVVFHDR RIPIPMFDLY GVGLRQAFST PNLLKELNLK DATA SEQUENCE IGRLSTGDSL DMSTQDETLI IANDATLKDM EGAAVAYVAD LLKIPVVFLK DATA SEQUENCE AVTDLVDGDK PTAEEFLQNL TVVTAALEGT ATKVINFING RNLSDL 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 22 I HA 0.000 nan 4.170 nan 0.000 0.288 22 I C 0.000 176.115 176.117 -0.003 0.000 1.063 22 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 22 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 23 L N 5.909 127.132 121.223 -0.001 0.000 2.426 23 L HA 0.457 4.797 4.340 0.000 0.000 0.271 23 L C 0.320 177.187 176.870 -0.004 0.000 1.169 23 L CA 0.031 54.870 54.840 -0.001 0.000 0.836 23 L CB 0.425 42.488 42.059 0.005 0.000 1.112 23 L HN 0.572 nan 8.230 nan 0.000 0.465 24 R N 2.084 122.579 120.500 -0.008 0.000 2.855 24 R HA 0.536 4.876 4.340 0.000 0.000 0.266 24 R C -2.578 173.713 176.300 -0.015 0.000 1.034 24 R CA -1.972 54.122 56.100 -0.011 0.000 0.944 24 R CB 0.741 31.033 30.300 -0.013 0.000 1.219 24 R HN 0.327 nan 8.270 nan 0.000 0.474 25 P HA 0.076 nan 4.420 nan 0.000 0.269 25 P C -0.315 176.971 177.300 -0.024 0.000 1.209 25 P CA -0.036 63.051 63.100 -0.021 0.000 0.776 25 P CB 0.403 32.089 31.700 -0.023 0.000 0.876 26 I N 1.340 121.893 120.570 -0.028 0.000 2.775 26 I HA -0.125 4.045 4.170 0.000 0.000 0.290 26 I C 1.418 177.521 176.117 -0.024 0.000 1.203 26 I CA 1.020 62.299 61.300 -0.035 0.000 1.433 26 I CB 0.360 38.337 38.000 -0.038 0.000 1.354 26 I HN 0.473 nan 8.210 nan 0.000 0.579 27 S N 2.198 117.882 115.700 -0.026 0.000 2.554 27 S HA 0.156 4.627 4.470 0.000 0.000 0.227 27 S C 0.381 174.977 174.600 -0.007 0.000 1.050 27 S CA 0.056 58.248 58.200 -0.012 0.000 0.927 27 S CB 0.388 63.580 63.200 -0.012 0.000 0.859 27 S HN 0.690 nan 8.310 nan 0.000 0.494 28 S N 0.454 116.141 115.700 -0.022 0.000 2.548 28 S HA 0.807 5.277 4.470 0.000 0.000 0.276 28 S C -1.140 173.433 174.600 -0.044 0.000 1.129 28 S CA -0.671 57.519 58.200 -0.018 0.000 0.931 28 S CB 1.981 65.170 63.200 -0.019 0.000 1.068 28 S HN 0.253 nan 8.310 nan 0.000 0.480 29 V N 2.229 122.124 119.914 -0.031 0.000 2.709 29 V HA 0.655 4.775 4.120 0.000 0.000 0.308 29 V C -0.822 175.245 176.094 -0.046 0.000 1.062 29 V CA -0.697 61.554 62.300 -0.082 0.000 0.901 29 V CB 1.986 33.755 31.823 -0.090 0.000 1.003 29 V HN 0.872 nan 8.190 nan 0.000 0.425 30 V N 4.446 124.289 119.914 -0.117 0.000 2.448 30 V HA 0.519 4.639 4.120 0.000 0.000 0.295 30 V C -0.871 175.152 176.094 -0.118 0.000 1.025 30 V CA -0.456 61.816 62.300 -0.046 0.000 0.859 30 V CB 1.624 33.410 31.823 -0.062 0.000 0.988 30 V HN 0.670 nan 8.190 nan 0.000 0.431 31 F N 3.744 123.648 119.950 -0.075 0.000 2.410 31 F HA 0.526 5.054 4.527 0.000 0.000 0.349 31 F C 0.244 176.009 175.800 -0.058 0.000 1.117 31 F CA -0.477 57.476 58.000 -0.079 0.000 1.104 31 F CB 1.798 40.751 39.000 -0.079 0.000 1.122 31 F HN 0.162 nan 8.300 nan 0.000 0.483 32 V N 6.143 126.098 119.914 0.069 0.000 2.347 32 V HA 0.412 4.532 4.120 0.000 0.000 0.280 32 V C -0.067 176.071 176.094 0.073 0.000 1.021 32 V CA -0.552 61.768 62.300 0.032 0.000 0.847 32 V CB 1.044 32.845 31.823 -0.035 0.000 0.990 32 V HN 0.506 nan 8.190 nan 0.000 0.444 33 I N 3.683 124.302 120.570 0.082 0.000 2.447 33 I HA 0.446 4.617 4.170 0.000 0.000 0.287 33 I C 1.124 177.283 176.117 0.070 0.000 1.023 33 I CA -0.593 60.758 61.300 0.086 0.000 1.083 33 I CB 2.065 40.117 38.000 0.085 0.000 1.245 33 I HN 0.609 nan 8.210 nan 0.000 0.434 34 A N 6.998 129.859 122.820 0.069 0.000 1.898 34 A HA 0.086 4.406 4.320 0.000 0.000 0.216 34 A C 1.017 178.651 177.584 0.085 0.000 1.181 34 A CA 1.179 53.257 52.037 0.068 0.000 0.620 34 A CB -0.034 19.007 19.000 0.067 0.000 0.819 34 A HN 0.682 nan 8.150 nan 0.000 0.442 35 M N -0.218 119.438 119.600 0.092 0.000 2.336 35 M HA 0.203 4.684 4.480 0.000 0.000 0.342 35 M C 1.028 177.378 176.300 0.083 0.000 1.128 35 M CA -0.339 55.018 55.300 0.096 0.000 1.016 35 M CB 1.919 34.585 32.600 0.109 0.000 1.665 35 M HN 0.507 nan 8.290 nan 0.000 0.445 36 Q N 2.484 122.339 119.800 0.091 0.000 2.181 36 Q HA -0.149 4.192 4.340 0.000 0.000 0.205 36 Q C 1.561 177.585 176.000 0.039 0.000 0.980 36 Q CA 2.071 57.929 55.803 0.093 0.000 0.862 36 Q CB -0.285 28.524 28.738 0.118 0.000 0.905 36 Q HN 0.864 nan 8.270 nan 0.000 0.429 37 A N 1.052 123.894 122.820 0.037 0.000 2.015 37 A HA -0.177 4.143 4.320 0.000 0.000 0.219 37 A C 1.734 179.319 177.584 0.003 0.000 1.163 37 A CA 1.407 53.451 52.037 0.012 0.000 0.646 37 A CB -0.305 18.700 19.000 0.009 0.000 0.806 37 A HN 0.579 nan 8.150 nan 0.000 0.448 38 E N -0.534 119.678 120.200 0.021 0.000 2.230 38 E HA 0.092 4.443 4.350 0.000 0.000 0.192 38 E C 2.113 178.697 176.600 -0.028 0.000 0.987 38 E CA 0.650 57.061 56.400 0.019 0.000 0.841 38 E CB -0.109 29.625 29.700 0.057 0.000 0.783 38 E HN 0.610 nan 8.360 nan 0.000 0.481 39 A N 1.018 123.808 122.820 -0.051 0.000 1.943 39 A HA 0.013 4.333 4.320 0.000 0.000 0.213 39 A C 2.120 179.564 177.584 -0.234 0.000 1.181 39 A CA 0.267 52.218 52.037 -0.144 0.000 0.653 39 A CB -0.403 18.522 19.000 -0.124 0.000 0.833 39 A HN 0.080 nan 8.150 nan 0.000 0.451 40 L N -0.205 120.907 121.223 -0.184 0.000 2.021 40 L HA -0.191 4.149 4.340 0.000 0.000 0.215 40 L C -0.448 176.333 176.870 -0.148 0.000 1.074 40 L CA 1.962 56.690 54.840 -0.187 0.000 0.760 40 L CB -1.598 40.407 42.059 -0.089 0.000 0.889 40 L HN 0.238 nan 8.230 nan 0.000 0.433 41 P HA -0.213 nan 4.420 nan 0.000 0.216 41 P C 1.721 178.974 177.300 -0.079 0.000 1.153 41 P CA 1.269 64.325 63.100 -0.074 0.000 0.858 41 P CB 0.057 31.727 31.700 -0.050 0.000 0.789 42 L N -0.986 120.162 121.223 -0.124 0.000 2.109 42 L HA -0.078 4.263 4.340 0.000 0.000 0.207 42 L C 2.156 178.956 176.870 -0.117 0.000 1.086 42 L CA 1.569 56.328 54.840 -0.134 0.000 0.760 42 L CB -1.036 40.830 42.059 -0.322 0.000 0.910 42 L HN -0.205 nan 8.230 nan 0.000 0.437 43 V N 0.212 119.988 119.914 -0.230 0.000 2.295 43 V HA -0.334 3.786 4.120 0.000 0.000 0.246 43 V C 2.163 178.202 176.094 -0.091 0.000 1.049 43 V CA 2.378 64.532 62.300 -0.242 0.000 1.024 43 V CB -0.914 30.604 31.823 -0.508 0.000 0.648 43 V HN 0.566 nan 8.190 nan 0.000 0.447 44 N N -0.039 118.608 118.700 -0.088 0.000 2.188 44 N HA -0.221 4.520 4.740 0.000 0.000 0.184 44 N C 1.869 177.355 175.510 -0.041 0.000 1.018 44 N CA 1.084 54.104 53.050 -0.050 0.000 0.858 44 N CB -0.163 38.293 38.487 -0.053 0.000 0.989 44 N HN 0.308 nan 8.380 nan 0.000 0.426 45 K N 1.005 121.388 120.400 -0.027 0.000 2.063 45 K HA -0.072 4.248 4.320 0.000 0.000 0.208 45 K C 0.594 177.052 176.600 -0.236 0.000 1.048 45 K CA 1.455 57.681 56.287 -0.102 0.000 0.928 45 K CB -0.141 32.338 32.500 -0.035 0.000 0.713 45 K HN 0.118 nan 8.250 nan 0.000 0.442 46 F N -0.198 119.663 119.950 -0.148 0.000 2.639 46 F HA 0.343 4.870 4.527 -0.000 0.000 0.302 46 F C 1.024 176.778 175.800 -0.077 0.000 1.097 46 F CA -0.015 57.906 58.000 -0.132 0.000 1.294 46 F CB 0.403 39.294 39.000 -0.182 0.000 1.027 46 F HN 0.190 nan 8.300 nan 0.000 0.550 47 G N 1.855 110.687 108.800 0.052 0.000 2.356 47 G HA2 -0.310 3.651 3.960 0.000 0.000 0.296 47 G HA3 -0.310 3.651 3.960 0.000 0.000 0.296 47 G C 0.168 175.086 174.900 0.029 0.000 1.022 47 G CA -0.118 44.996 45.100 0.025 0.000 0.961 47 G HN 0.331 nan 8.290 nan 0.000 0.510 48 L N 0.163 121.406 121.223 0.034 0.000 2.426 48 L HA 0.411 4.752 4.340 0.000 0.000 0.271 48 L C 0.829 177.743 176.870 0.073 0.000 1.169 48 L CA -0.214 54.643 54.840 0.028 0.000 0.836 48 L CB 1.144 43.228 42.059 0.042 0.000 1.112 48 L HN 0.196 nan 8.230 nan 0.000 0.465 49 S N 1.116 116.825 115.700 0.014 0.000 2.489 49 S HA 0.174 4.645 4.470 0.000 0.000 0.291 49 S C -0.266 174.487 174.600 0.256 0.000 1.151 49 S CA -0.695 57.561 58.200 0.094 0.000 1.082 49 S CB 1.481 64.674 63.200 -0.012 0.000 1.019 49 S HN 0.529 nan 8.310 nan 0.000 0.492 50 E N 2.781 123.111 120.200 0.218 0.000 2.166 50 E HA 0.082 4.432 4.350 0.000 0.000 0.279 50 E C -0.073 176.550 176.600 0.040 0.000 1.095 50 E CA -0.398 56.005 56.400 0.006 0.000 0.888 50 E CB 0.335 29.982 29.700 -0.087 0.000 1.041 50 E HN 0.658 nan 8.360 nan 0.000 0.414 51 T N 1.823 116.391 114.554 0.023 0.000 2.829 51 T HA -0.013 4.338 4.350 0.000 0.000 0.293 51 T C 1.151 175.818 174.700 -0.055 0.000 0.970 51 T CA 0.036 62.110 62.100 -0.042 0.000 1.168 51 T CB 1.055 69.820 68.868 -0.172 0.000 0.911 51 T HN 0.509 nan 8.240 nan 0.000 0.535 52 T N -0.966 113.572 114.554 -0.027 0.000 3.044 52 T HA 0.060 4.410 4.350 0.000 0.000 0.250 52 T C 0.990 175.671 174.700 -0.031 0.000 1.081 52 T CA 0.360 62.445 62.100 -0.026 0.000 1.040 52 T CB -0.303 68.562 68.868 -0.005 0.000 0.962 52 T HN 0.737 nan 8.240 nan 0.000 0.506 53 D N 2.247 122.622 120.400 -0.041 0.000 2.323 53 D HA 0.091 4.731 4.640 0.000 0.000 0.239 53 D C 0.528 176.802 176.300 -0.043 0.000 1.129 53 D CA 0.408 54.384 54.000 -0.039 0.000 0.865 53 D CB -0.945 39.829 40.800 -0.043 0.000 0.913 53 D HN 0.437 nan 8.370 nan 0.000 0.517 54 S N -1.907 113.766 115.700 -0.045 0.000 3.275 54 S HA -0.172 4.299 4.470 0.000 0.000 0.385 54 S C -1.648 172.934 174.600 -0.032 0.000 0.887 54 S CA 0.128 58.306 58.200 -0.036 0.000 1.346 54 S CB -1.796 61.382 63.200 -0.037 0.000 0.955 54 S HN 0.232 nan 8.310 nan 0.000 0.587 55 P HA -0.017 nan 4.420 nan 0.000 0.210 55 P C 1.981 179.283 177.300 0.005 0.000 1.192 55 P CA 0.461 63.542 63.100 -0.033 0.000 0.913 55 P CB 0.015 31.679 31.700 -0.060 0.000 0.774 56 L N -1.079 120.171 121.223 0.045 0.000 1.956 56 L HA 0.035 4.375 4.340 0.000 0.000 0.216 56 L C 1.108 178.038 176.870 0.100 0.000 1.073 56 L CA 2.349 57.252 54.840 0.105 0.000 0.762 56 L CB -1.479 40.709 42.059 0.215 0.000 0.889 56 L HN 0.002 nan 8.230 nan 0.000 0.433 57 G N -1.599 107.246 108.800 0.074 0.000 2.569 57 G HA2 0.436 4.396 3.960 0.000 0.000 0.300 57 G HA3 0.436 4.396 3.960 0.000 0.000 0.300 57 G C -1.280 173.579 174.900 -0.067 0.000 1.269 57 G CA -0.594 44.490 45.100 -0.026 0.000 0.959 57 G HN 0.120 nan 8.290 nan 0.000 0.478 58 K N -0.002 120.347 120.400 -0.084 0.000 2.419 58 K HA 0.516 4.837 4.320 0.000 0.000 0.244 58 K C 0.548 177.087 176.600 -0.102 0.000 1.045 58 K CA 0.037 56.279 56.287 -0.075 0.000 1.004 58 K CB 0.219 32.689 32.500 -0.050 0.000 1.376 58 K HN 1.313 nan 8.250 nan 0.000 0.460 59 G N 3.430 112.159 108.800 -0.117 0.000 2.141 59 G HA2 -0.146 3.815 3.960 0.000 0.000 0.164 59 G HA3 -0.146 3.815 3.960 0.000 0.000 0.164 59 G C -0.445 174.339 174.900 -0.192 0.000 1.009 59 G CA -0.425 44.600 45.100 -0.125 0.000 0.677 59 G HN 0.469 nan 8.290 nan 0.000 0.508 60 L N 0.317 121.380 121.223 -0.266 0.000 2.330 60 L HA 0.569 4.909 4.340 0.000 0.000 0.271 60 L C -0.618 176.081 176.870 -0.285 0.000 1.013 60 L CA -2.117 52.456 54.840 -0.444 0.000 0.816 60 L CB 1.729 43.244 42.059 -0.907 0.000 1.287 60 L HN -0.043 nan 8.230 nan 0.000 0.435 61 P HA -0.025 nan 4.420 nan 0.000 0.249 61 P C -0.370 177.014 177.300 0.140 0.000 1.229 61 P CA 0.032 63.115 63.100 -0.027 0.000 0.788 61 P CB 0.193 31.908 31.700 0.024 0.000 1.072 62 W N 1.282 122.587 121.300 0.008 0.000 2.257 62 W HA 0.124 4.785 4.660 0.001 0.000 0.337 62 W C 0.271 176.774 176.519 -0.027 0.000 1.321 62 W CA -0.568 56.782 57.345 0.008 0.000 1.267 62 W CB -0.204 29.266 29.460 0.017 0.000 1.187 62 W HN -0.305 nan 8.180 nan 0.000 0.565 63 V N 5.562 125.588 119.914 0.186 0.000 2.417 63 V HA 0.366 4.486 4.120 0.000 0.000 0.291 63 V C -0.515 175.535 176.094 -0.074 0.000 1.024 63 V CA -1.036 61.251 62.300 -0.023 0.000 0.861 63 V CB 1.313 33.089 31.823 -0.078 0.000 0.985 63 V HN 0.285 nan 8.190 nan 0.000 0.436 64 L N 6.252 127.371 121.223 -0.173 0.000 2.349 64 L HA 0.640 4.980 4.340 0.000 0.000 0.278 64 L C -1.342 175.434 176.870 -0.156 0.000 0.996 64 L CA -0.220 54.573 54.840 -0.079 0.000 0.825 64 L CB 1.247 43.304 42.059 -0.004 0.000 1.243 64 L HN 0.545 nan 8.230 nan 0.000 0.412 65 Y N 4.696 125.060 120.300 0.106 0.000 2.341 65 Y HA 0.604 5.155 4.550 0.001 0.000 0.337 65 Y C 0.212 176.219 175.900 0.178 0.000 1.014 65 Y CA -0.528 57.653 58.100 0.135 0.000 1.111 65 Y CB 1.125 39.621 38.460 0.059 0.000 1.194 65 Y HN 0.650 nan 8.280 nan 0.000 0.462 66 H N 0.427 119.589 119.070 0.153 0.000 2.731 66 H HA 0.952 5.508 4.556 0.000 0.000 0.368 66 H C -0.555 174.832 175.328 0.098 0.000 1.168 66 H CA -1.552 54.557 56.048 0.101 0.000 1.181 66 H CB 1.917 31.718 29.762 0.065 0.000 1.743 66 H HN 0.816 nan 8.280 nan 0.000 0.547 67 G N -0.224 108.565 108.800 -0.019 0.000 2.441 67 G HA2 0.441 4.401 3.960 0.000 0.000 0.294 67 G HA3 0.441 4.401 3.960 0.000 0.000 0.294 67 G C -2.015 172.911 174.900 0.044 0.000 1.393 67 G CA -0.346 44.716 45.100 -0.063 0.000 0.796 67 G HN 0.595 nan 8.290 nan 0.000 0.494 68 V N 0.196 120.154 119.914 0.073 0.000 2.638 68 V HA 0.666 4.786 4.120 0.000 0.000 0.306 68 V C -1.153 175.061 176.094 0.200 0.000 1.052 68 V CA -0.728 61.639 62.300 0.112 0.000 0.885 68 V CB 1.865 33.730 31.823 0.070 0.000 0.999 68 V HN 1.009 nan 8.190 nan 0.000 0.424 69 H N 4.128 123.262 119.070 0.107 0.000 2.906 69 H HA 0.556 5.112 4.556 0.000 0.000 0.324 69 H C 0.193 175.583 175.328 0.105 0.000 0.973 69 H CA -0.407 55.735 56.048 0.157 0.000 1.321 69 H CB 0.783 30.734 29.762 0.314 0.000 1.535 69 H HN 0.748 nan 8.280 nan 0.000 0.518 70 K N 2.173 122.426 120.400 -0.246 0.000 1.751 70 K HA -0.286 4.035 4.320 0.000 0.000 0.134 70 K C -0.296 176.267 176.600 -0.060 0.000 1.167 70 K CA 2.168 58.340 56.287 -0.191 0.000 0.330 70 K CB -1.014 31.332 32.500 -0.257 0.000 0.663 70 K HN 0.653 nan 8.250 nan 0.000 0.817 71 D N 1.194 121.572 120.400 -0.037 0.000 2.427 71 D HA 0.290 4.930 4.640 0.000 0.000 0.224 71 D C -0.643 175.666 176.300 0.015 0.000 1.157 71 D CA 0.239 54.233 54.000 -0.009 0.000 0.828 71 D CB 0.106 40.897 40.800 -0.017 0.000 0.974 71 D HN 0.090 nan 8.370 nan 0.000 0.498 72 L N 0.618 121.867 121.223 0.044 0.000 2.362 72 L HA 0.489 4.829 4.340 0.000 0.000 0.275 72 L C 0.079 176.995 176.870 0.076 0.000 0.998 72 L CA -0.951 53.926 54.840 0.062 0.000 0.820 72 L CB 2.216 44.329 42.059 0.089 0.000 1.270 72 L HN -0.234 nan 8.230 nan 0.000 0.415 73 R N 3.638 124.172 120.500 0.056 0.000 2.265 73 R HA 0.562 4.903 4.340 0.000 0.000 0.314 73 R C -0.859 175.481 176.300 0.067 0.000 1.053 73 R CA -0.283 55.855 56.100 0.064 0.000 0.931 73 R CB 1.023 31.353 30.300 0.051 0.000 1.024 73 R HN 0.475 nan 8.270 nan 0.000 0.457 74 I N 2.938 123.554 120.570 0.077 0.000 2.362 74 I HA 0.257 4.427 4.170 0.000 0.000 0.289 74 I C -0.481 175.695 176.117 0.098 0.000 0.994 74 I CA -0.626 60.717 61.300 0.071 0.000 1.158 74 I CB 1.854 39.845 38.000 -0.015 0.000 1.315 74 I HN 0.563 nan 8.210 nan 0.000 0.451 75 N N 4.742 123.518 118.700 0.126 0.000 2.284 75 N HA 0.621 5.361 4.740 0.000 0.000 0.300 75 N C -1.365 174.251 175.510 0.178 0.000 1.047 75 N CA -0.602 52.534 53.050 0.143 0.000 0.821 75 N CB 2.893 41.440 38.487 0.101 0.000 1.337 75 N HN 0.167 nan 8.380 nan 0.000 0.482 76 V N 2.206 122.234 119.914 0.190 0.000 2.483 76 V HA 0.488 4.608 4.120 0.000 0.000 0.297 76 V C -0.468 175.770 176.094 0.239 0.000 1.027 76 V CA -0.807 61.613 62.300 0.200 0.000 0.855 76 V CB 1.453 33.333 31.823 0.094 0.000 0.995 76 V HN 0.477 nan 8.190 nan 0.000 0.424 77 V N 1.844 121.855 119.914 0.163 0.000 2.604 77 V HA 0.838 4.958 4.120 0.000 0.000 0.305 77 V C -0.422 175.724 176.094 0.087 0.000 1.043 77 V CA -0.498 61.867 62.300 0.108 0.000 0.888 77 V CB 1.416 33.248 31.823 0.014 0.000 0.995 77 V HN 0.858 nan 8.190 nan 0.000 0.429 78 C N 5.592 124.951 119.300 0.100 0.000 2.626 78 C HA 0.618 5.078 4.460 0.000 0.000 0.310 78 C C -1.023 173.998 174.990 0.052 0.000 1.191 78 C CA -0.813 58.259 59.018 0.090 0.000 1.517 78 C CB 2.516 30.363 27.740 0.179 0.000 2.102 78 C HN 0.781 nan 8.230 nan 0.000 0.479 79 P HA 0.056 nan 4.420 nan 0.000 0.222 79 P C 0.781 178.252 177.300 0.286 0.000 1.147 79 P CA 1.996 65.136 63.100 0.067 0.000 0.790 79 P CB 0.225 31.953 31.700 0.048 0.000 0.780 80 G N 0.616 109.534 108.800 0.196 0.000 2.741 80 G HA2 -0.234 3.726 3.960 0.000 0.000 0.222 80 G HA3 -0.234 3.726 3.960 0.000 0.000 0.222 80 G C -0.833 174.155 174.900 0.147 0.000 1.364 80 G CA -0.618 44.590 45.100 0.180 0.000 0.866 80 G HN 0.350 nan 8.290 nan 0.000 0.555 81 R N 0.280 120.849 120.500 0.115 0.000 2.438 81 R HA 0.441 4.781 4.340 0.000 0.000 0.287 81 R C 0.034 176.385 176.300 0.085 0.000 1.077 81 R CA -0.039 56.115 56.100 0.090 0.000 1.034 81 R CB 0.639 30.979 30.300 0.067 0.000 0.993 81 R HN 0.683 nan 8.270 nan 0.000 0.459 82 D N 1.652 122.099 120.400 0.078 0.000 2.383 82 D HA 0.110 4.750 4.640 0.000 0.000 0.252 82 D C 0.885 177.214 176.300 0.048 0.000 1.166 82 D CA 0.137 54.178 54.000 0.069 0.000 0.879 82 D CB 1.246 42.085 40.800 0.065 0.000 1.164 82 D HN 0.551 nan 8.370 nan 0.000 0.462 83 A N 3.958 126.800 122.820 0.036 0.000 1.908 83 A HA -0.096 4.224 4.320 0.000 0.000 0.218 83 A C 2.083 179.680 177.584 0.021 0.000 1.181 83 A CA 1.993 54.043 52.037 0.022 0.000 0.627 83 A CB -0.870 18.135 19.000 0.009 0.000 0.818 83 A HN 0.685 nan 8.150 nan 0.000 0.445 84 A N -1.280 121.554 122.820 0.025 0.000 1.898 84 A HA 0.185 4.505 4.320 0.000 0.000 0.214 84 A C 1.847 179.445 177.584 0.025 0.000 1.183 84 A CA 1.446 53.496 52.037 0.022 0.000 0.622 84 A CB -0.193 18.820 19.000 0.022 0.000 0.824 84 A HN 0.376 nan 8.150 nan 0.000 0.444 85 L N -2.286 118.956 121.223 0.031 0.000 2.609 85 L HA 0.244 4.584 4.340 0.000 0.000 0.230 85 L C 1.937 178.827 176.870 0.034 0.000 1.087 85 L CA 1.440 56.299 54.840 0.032 0.000 0.874 85 L CB -0.907 41.174 42.059 0.036 0.000 1.114 85 L HN 0.630 nan 8.230 nan 0.000 0.488 86 G N 1.043 109.866 108.800 0.038 0.000 2.320 86 G HA2 -0.324 3.636 3.960 0.000 0.000 0.242 86 G HA3 -0.324 3.636 3.960 0.000 0.000 0.242 86 G C 0.547 175.476 174.900 0.049 0.000 1.033 86 G CA 0.437 45.561 45.100 0.040 0.000 0.620 86 G HN 0.361 nan 8.290 nan 0.000 0.517 87 I N 0.154 120.755 120.570 0.052 0.000 3.269 87 I HA 0.529 4.700 4.170 0.000 0.000 0.287 87 I C 0.241 176.402 176.117 0.073 0.000 1.152 87 I CA -1.548 59.788 61.300 0.059 0.000 1.263 87 I CB 0.168 38.203 38.000 0.059 0.000 1.439 87 I HN 0.044 nan 8.210 nan 0.000 0.637 88 D N 2.058 122.506 120.400 0.081 0.000 2.488 88 D HA 0.002 4.642 4.640 0.000 0.000 0.238 88 D C -0.230 176.126 176.300 0.095 0.000 1.138 88 D CA 0.404 54.460 54.000 0.093 0.000 0.873 88 D CB 0.560 41.419 40.800 0.097 0.000 1.183 88 D HN 0.578 nan 8.370 nan 0.000 0.458 89 S N 1.589 117.353 115.700 0.106 0.000 4.139 89 S HA 0.162 4.632 4.470 0.000 0.000 0.215 89 S C 0.726 175.381 174.600 0.092 0.000 1.390 89 S CA -0.765 57.499 58.200 0.107 0.000 0.885 89 S CB -0.294 62.993 63.200 0.144 0.000 1.560 89 S HN 0.326 nan 8.310 nan 0.000 0.449 90 V N 0.239 120.202 119.914 0.081 0.000 3.385 90 V HA 0.972 5.093 4.120 0.000 0.000 0.301 90 V C 0.738 176.867 176.094 0.058 0.000 1.082 90 V CA 0.105 62.446 62.300 0.068 0.000 1.085 90 V CB -0.098 31.766 31.823 0.069 0.000 1.152 90 V HN 0.863 nan 8.190 nan 0.000 0.465 91 G N 0.863 109.691 108.800 0.047 0.000 2.555 91 G HA2 0.039 3.999 3.960 0.000 0.000 0.686 91 G HA3 0.039 3.999 3.960 0.000 0.000 0.686 91 G C 0.298 175.229 174.900 0.052 0.000 1.275 91 G CA 0.408 45.535 45.100 0.045 0.000 0.871 91 G HN 2.094 nan 8.290 nan 0.000 0.603 92 T N -2.362 112.230 114.554 0.063 0.000 2.821 92 T HA -0.030 4.320 4.350 0.000 0.000 0.267 92 T C 2.378 177.126 174.700 0.080 0.000 1.046 92 T CA 2.544 64.698 62.100 0.090 0.000 1.139 92 T CB -0.229 68.730 68.868 0.153 0.000 0.871 92 T HN 1.069 nan 8.240 nan 0.000 0.454 93 V N 2.984 122.937 119.914 0.065 0.000 2.261 93 V HA -0.046 4.074 4.120 0.000 0.000 0.246 93 V C -0.119 176.022 176.094 0.078 0.000 1.047 93 V CA 1.855 64.195 62.300 0.066 0.000 1.015 93 V CB -1.324 30.535 31.823 0.060 0.000 0.642 93 V HN 0.395 nan 8.190 nan 0.000 0.446 94 P HA -0.098 nan 4.420 nan 0.000 0.217 94 P C 1.633 178.916 177.300 -0.028 0.000 1.150 94 P CA 1.787 64.932 63.100 0.074 0.000 0.832 94 P CB -0.133 31.627 31.700 0.099 0.000 0.787 95 A N 0.200 123.019 122.820 -0.002 0.000 1.902 95 A HA -0.197 4.123 4.320 0.000 0.000 0.217 95 A C 2.400 179.977 177.584 -0.012 0.000 1.181 95 A CA 2.346 54.370 52.037 -0.021 0.000 0.623 95 A CB -1.647 17.368 19.000 0.026 0.000 0.818 95 A HN 0.335 nan 8.150 nan 0.000 0.443 96 S N -0.003 115.725 115.700 0.046 0.000 2.383 96 S HA -0.088 4.383 4.470 0.000 0.000 0.227 96 S C 1.915 176.560 174.600 0.075 0.000 1.026 96 S CA 1.409 59.665 58.200 0.093 0.000 0.981 96 S CB -0.725 62.555 63.200 0.134 0.000 0.818 96 S HN 0.441 nan 8.310 nan 0.000 0.472 97 L N 1.692 122.935 121.223 0.032 0.000 2.027 97 L HA 0.007 4.348 4.340 0.000 0.000 0.206 97 L C 2.775 179.514 176.870 -0.218 0.000 1.074 97 L CA 1.726 56.595 54.840 0.048 0.000 0.745 97 L CB -0.778 41.396 42.059 0.192 0.000 0.898 97 L HN 0.470 nan 8.230 nan 0.000 0.433 98 I N -3.481 116.750 120.570 -0.566 0.000 2.493 98 I HA -0.158 4.012 4.170 0.000 0.000 0.254 98 I C 2.255 178.189 176.117 -0.305 0.000 1.160 98 I CA 1.287 62.119 61.300 -0.780 0.000 1.445 98 I CB -0.762 36.733 38.000 -0.842 0.000 1.086 98 I HN 0.078 nan 8.210 nan 0.000 0.433 99 T N 1.406 115.874 114.554 -0.143 0.000 2.737 99 T HA -0.129 4.221 4.350 0.000 0.000 0.265 99 T C 1.532 176.232 174.700 0.000 0.000 1.038 99 T CA 1.866 63.932 62.100 -0.056 0.000 1.144 99 T CB -0.491 68.377 68.868 -0.001 0.000 0.866 99 T HN 0.470 nan 8.240 nan 0.000 0.434 100 F N 2.337 122.247 119.950 -0.066 0.000 2.075 100 F HA -0.003 4.525 4.527 0.000 0.000 0.297 100 F C 2.469 178.265 175.800 -0.008 0.000 1.113 100 F CA 1.160 59.148 58.000 -0.020 0.000 1.218 100 F CB -0.747 38.268 39.000 0.024 0.000 0.984 100 F HN 0.133 nan 8.300 nan 0.000 0.472 101 A N -0.589 122.236 122.820 0.007 0.000 1.933 101 A HA -0.144 4.176 4.320 0.000 0.000 0.218 101 A C 2.332 179.860 177.584 -0.093 0.000 1.175 101 A CA 1.960 53.983 52.037 -0.023 0.000 0.628 101 A CB -1.243 17.924 19.000 0.278 0.000 0.814 101 A HN 0.451 nan 8.150 nan 0.000 0.444 102 S N -0.178 115.463 115.700 -0.098 0.000 2.382 102 S HA -0.088 4.383 4.470 0.000 0.000 0.228 102 S C 1.793 176.327 174.600 -0.111 0.000 1.027 102 S CA 1.392 59.542 58.200 -0.083 0.000 0.991 102 S CB -0.452 62.698 63.200 -0.084 0.000 0.823 102 S HN 0.548 nan 8.310 nan 0.000 0.469 103 I N 1.532 122.010 120.570 -0.155 0.000 2.202 103 I HA -0.221 3.950 4.170 0.000 0.000 0.242 103 I C 2.681 178.684 176.117 -0.190 0.000 1.091 103 I CA 1.231 62.432 61.300 -0.164 0.000 1.368 103 I CB -0.362 37.536 38.000 -0.170 0.000 1.058 103 I HN 0.327 nan 8.210 nan 0.000 0.410 104 Q N 0.302 119.929 119.800 -0.287 0.000 2.167 104 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 104 Q C 2.320 178.232 176.000 -0.146 0.000 0.970 104 Q CA 1.609 57.257 55.803 -0.260 0.000 0.855 104 Q CB -0.088 28.406 28.738 -0.407 0.000 0.911 104 Q HN 0.578 nan 8.270 nan 0.000 0.438 105 A N 0.234 122.986 122.820 -0.114 0.000 1.911 105 A HA 0.040 4.360 4.320 0.000 0.000 0.212 105 A C 1.838 179.392 177.584 -0.051 0.000 1.189 105 A CA 0.470 52.470 52.037 -0.061 0.000 0.639 105 A CB -0.086 18.898 19.000 -0.027 0.000 0.839 105 A HN 0.225 nan 8.150 nan 0.000 0.449 106 L N -1.275 119.915 121.223 -0.055 0.000 2.477 106 L HA 0.120 4.460 4.340 0.000 0.000 0.220 106 L C -0.017 176.822 176.870 -0.051 0.000 1.106 106 L CA 0.078 54.893 54.840 -0.042 0.000 0.851 106 L CB -0.268 41.773 42.059 -0.030 0.000 0.994 106 L HN 0.262 nan 8.230 nan 0.000 0.462 107 K N 0.449 120.806 120.400 -0.070 0.000 3.490 107 K HA -0.159 4.161 4.320 0.000 0.000 0.273 107 K C -2.214 174.344 176.600 -0.070 0.000 0.916 107 K CA -0.186 56.057 56.287 -0.073 0.000 0.718 107 K CB -1.559 30.905 32.500 -0.060 0.000 1.477 107 K HN 0.299 nan 8.250 nan 0.000 0.452 108 P HA 0.032 nan 4.420 nan 0.000 0.274 108 P C -0.049 177.185 177.300 -0.109 0.000 1.237 108 P CA -0.127 62.920 63.100 -0.089 0.000 0.793 108 P CB 0.706 32.344 31.700 -0.103 0.000 0.977 109 D N 0.166 120.496 120.400 -0.116 0.000 2.271 109 D HA 0.131 4.771 4.640 0.000 0.000 0.206 109 D C 0.779 176.955 176.300 -0.206 0.000 0.967 109 D CA 1.028 54.944 54.000 -0.138 0.000 0.867 109 D CB 0.606 41.337 40.800 -0.115 0.000 0.960 109 D HN 0.331 nan 8.370 nan 0.000 0.509 110 I N 0.061 120.503 120.570 -0.214 0.000 2.841 110 I HA 0.270 4.440 4.170 0.000 0.000 0.298 110 I C -1.747 174.207 176.117 -0.272 0.000 1.304 110 I CA -0.730 60.402 61.300 -0.280 0.000 1.019 110 I CB 2.498 40.316 38.000 -0.303 0.000 1.282 110 I HN -0.333 nan 8.210 nan 0.000 0.432 111 I N 6.993 127.382 120.570 -0.301 0.000 2.441 111 I HA 0.475 4.645 4.170 0.000 0.000 0.295 111 I C -0.819 175.043 176.117 -0.424 0.000 0.994 111 I CA -0.648 60.459 61.300 -0.322 0.000 1.144 111 I CB 1.933 39.774 38.000 -0.265 0.000 1.314 111 I HN 0.335 nan 8.210 nan 0.000 0.445 112 I N 5.408 125.665 120.570 -0.522 0.000 2.410 112 I HA 0.245 4.416 4.170 0.000 0.000 0.286 112 I C -0.275 175.611 176.117 -0.386 0.000 1.009 112 I CA -0.412 60.543 61.300 -0.574 0.000 1.111 112 I CB 1.477 38.901 38.000 -0.961 0.000 1.262 112 I HN 0.594 nan 8.210 nan 0.000 0.443 113 N N 6.056 124.550 118.700 -0.344 0.000 2.462 113 N HA 0.545 5.286 4.740 0.000 0.000 0.242 113 N C -0.857 174.679 175.510 0.044 0.000 1.010 113 N CA -0.206 52.772 53.050 -0.121 0.000 0.939 113 N CB 0.987 39.409 38.487 -0.108 0.000 1.127 113 N HN 0.723 nan 8.380 nan 0.000 0.509 114 A N 2.757 125.654 122.820 0.128 0.000 2.330 114 A HA 0.851 5.171 4.320 0.000 0.000 0.327 114 A C 0.104 177.775 177.584 0.144 0.000 1.155 114 A CA -0.419 51.723 52.037 0.175 0.000 0.803 114 A CB 1.548 20.712 19.000 0.274 0.000 1.208 114 A HN 0.766 nan 8.150 nan 0.000 0.477 115 G N -0.027 108.852 108.800 0.132 0.000 2.349 115 G HA2 0.590 4.550 3.960 0.000 0.000 0.294 115 G HA3 0.590 4.550 3.960 0.000 0.000 0.294 115 G C -0.417 174.548 174.900 0.107 0.000 1.380 115 G CA 0.159 45.326 45.100 0.112 0.000 0.811 115 G HN 1.317 nan 8.290 nan 0.000 0.519 116 T N -2.421 112.201 114.554 0.112 0.000 2.849 116 T HA 0.671 5.022 4.350 0.000 0.000 0.284 116 T C 0.575 175.295 174.700 0.033 0.000 1.004 116 T CA 0.232 62.401 62.100 0.114 0.000 1.021 116 T CB 0.907 69.912 68.868 0.229 0.000 1.013 116 T HN 2.165 nan 8.240 nan 0.000 0.527 117 C N -0.869 118.430 119.300 -0.002 0.000 3.295 117 C HA 0.921 5.381 4.460 0.000 0.000 0.341 117 C C 0.406 175.328 174.990 -0.113 0.000 1.418 117 C CA -0.666 58.300 59.018 -0.086 0.000 1.240 117 C CB 0.897 28.594 27.740 -0.071 0.000 1.562 117 C HN 1.293 nan 8.230 nan 0.000 0.457 118 G N -0.352 108.347 108.800 -0.169 0.000 2.451 118 G HA2 0.728 4.688 3.960 0.000 0.000 0.303 118 G HA3 0.728 4.688 3.960 0.000 0.000 0.303 118 G C -0.118 174.635 174.900 -0.245 0.000 1.166 118 G CA 0.039 45.012 45.100 -0.212 0.000 0.884 118 G HN 1.765 nan 8.290 nan 0.000 0.514 119 G N -1.064 107.558 108.800 -0.298 0.000 2.574 119 G HA2 0.587 4.547 3.960 0.000 0.000 0.299 119 G HA3 0.587 4.547 3.960 0.000 0.000 0.299 119 G C -1.559 173.099 174.900 -0.404 0.000 1.298 119 G CA -0.757 44.177 45.100 -0.277 0.000 0.952 119 G HN 0.384 nan 8.290 nan 0.000 0.477 120 F N 0.915 120.797 119.950 -0.113 0.000 2.388 120 F HA 0.413 4.940 4.527 0.000 0.000 0.358 120 F C 1.581 177.360 175.800 -0.035 0.000 1.122 120 F CA -0.726 57.231 58.000 -0.071 0.000 1.056 120 F CB 2.482 41.434 39.000 -0.079 0.000 1.155 120 F HN 0.574 nan 8.300 nan 0.000 0.461 121 K N 2.067 122.520 120.400 0.088 0.000 2.103 121 K HA -0.144 4.176 4.320 0.000 0.000 0.207 121 K C 1.794 178.453 176.600 0.098 0.000 1.048 121 K CA 1.887 58.219 56.287 0.076 0.000 0.930 121 K CB -0.019 32.506 32.500 0.042 0.000 0.716 121 K HN 0.619 nan 8.250 nan 0.000 0.444 122 V N -1.108 118.879 119.914 0.122 0.000 2.759 122 V HA -0.069 4.051 4.120 0.000 0.000 0.256 122 V C 1.323 177.462 176.094 0.074 0.000 1.080 122 V CA 1.288 63.640 62.300 0.086 0.000 1.101 122 V CB -0.333 31.534 31.823 0.074 0.000 0.698 122 V HN 0.137 nan 8.190 nan 0.000 0.477 123 K N 0.842 121.305 120.400 0.106 0.000 2.374 123 K HA 0.360 4.680 4.320 0.000 0.000 0.196 123 K C 1.483 178.153 176.600 0.116 0.000 1.023 123 K CA 0.650 56.986 56.287 0.081 0.000 1.103 123 K CB 0.348 32.886 32.500 0.064 0.000 0.848 123 K HN 0.853 nan 8.250 nan 0.000 0.528 124 G N 0.811 109.686 108.800 0.125 0.000 2.159 124 G HA2 -0.248 3.712 3.960 0.000 0.000 0.227 124 G HA3 -0.248 3.712 3.960 0.000 0.000 0.227 124 G C 0.220 175.256 174.900 0.228 0.000 0.986 124 G CA 0.092 45.281 45.100 0.148 0.000 0.651 124 G HN 0.471 nan 8.290 nan 0.000 0.523 125 A N -0.054 122.898 122.820 0.220 0.000 2.354 125 A HA 0.724 5.044 4.320 0.000 0.000 0.269 125 A C 0.184 177.867 177.584 0.164 0.000 1.109 125 A CA -0.189 52.007 52.037 0.266 0.000 0.800 125 A CB 0.497 19.531 19.000 0.056 0.000 1.045 125 A HN 0.338 nan 8.150 nan 0.000 0.489 126 N N 0.953 119.765 118.700 0.186 0.000 2.229 126 N HA 0.328 5.069 4.740 0.000 0.000 0.298 126 N C -0.753 174.817 175.510 0.101 0.000 1.114 126 N CA -0.643 52.470 53.050 0.105 0.000 0.776 126 N CB 1.371 39.906 38.487 0.080 0.000 1.501 126 N HN 0.452 nan 8.380 nan 0.000 0.474 127 I N 1.261 121.868 120.570 0.061 0.000 2.752 127 I HA -0.010 4.160 4.170 0.000 0.000 0.289 127 I C 1.703 177.858 176.117 0.063 0.000 1.197 127 I CA 1.314 62.647 61.300 0.056 0.000 1.432 127 I CB -0.522 37.500 38.000 0.036 0.000 1.359 127 I HN 0.932 nan 8.210 nan 0.000 0.571 128 G N 5.272 114.117 108.800 0.074 0.000 2.234 128 G HA2 -0.197 3.763 3.960 0.000 0.000 0.235 128 G HA3 -0.197 3.763 3.960 0.000 0.000 0.235 128 G C 0.145 175.093 174.900 0.080 0.000 0.997 128 G CA -0.304 44.836 45.100 0.066 0.000 0.623 128 G HN 0.543 nan 8.290 nan 0.000 0.514 129 D N 0.604 121.075 120.400 0.118 0.000 2.424 129 D HA 0.434 5.074 4.640 0.000 0.000 0.244 129 D C 0.390 176.802 176.300 0.186 0.000 1.134 129 D CA 0.288 54.359 54.000 0.119 0.000 0.881 129 D CB 1.761 42.684 40.800 0.204 0.000 1.191 129 D HN 0.191 nan 8.370 nan 0.000 0.445 130 V N 3.994 123.960 119.914 0.085 0.000 2.334 130 V HA 0.255 4.376 4.120 0.000 0.000 0.281 130 V C -0.133 176.017 176.094 0.093 0.000 1.016 130 V CA -0.707 61.674 62.300 0.134 0.000 0.832 130 V CB 0.211 32.080 31.823 0.077 0.000 0.999 130 V HN 0.293 nan 8.190 nan 0.000 0.439 131 F N 4.307 124.279 119.950 0.037 0.000 2.379 131 F HA 0.588 5.115 4.527 0.000 0.000 0.332 131 F C 0.028 175.857 175.800 0.048 0.000 1.096 131 F CA -0.705 57.315 58.000 0.034 0.000 1.105 131 F CB 1.559 40.576 39.000 0.028 0.000 1.189 131 F HN 0.295 nan 8.300 nan 0.000 0.515 132 L N 3.327 124.674 121.223 0.206 0.000 2.282 132 L HA 0.552 4.892 4.340 0.000 0.000 0.288 132 L C -0.851 176.137 176.870 0.197 0.000 1.033 132 L CA -0.496 54.442 54.840 0.162 0.000 0.807 132 L CB 1.128 43.230 42.059 0.073 0.000 1.209 132 L HN 0.314 nan 8.230 nan 0.000 0.423 133 V N 4.856 124.891 119.914 0.202 0.000 2.583 133 V HA 0.233 4.353 4.120 0.000 0.000 0.287 133 V C 1.163 177.313 176.094 0.094 0.000 1.051 133 V CA 0.558 62.922 62.300 0.107 0.000 1.010 133 V CB 1.198 32.985 31.823 -0.059 0.000 0.988 133 V HN 1.053 nan 8.190 nan 0.000 0.478 134 S N 3.098 118.821 115.700 0.039 0.000 2.341 134 S HA 0.042 4.512 4.470 0.000 0.000 0.216 134 S C 0.323 174.927 174.600 0.007 0.000 1.034 134 S CA 0.589 58.807 58.200 0.030 0.000 0.964 134 S CB -0.055 63.155 63.200 0.017 0.000 0.882 134 S HN 0.908 nan 8.310 nan 0.000 0.469 135 D N -0.755 119.615 120.400 -0.050 0.000 2.579 135 D HA 0.685 5.325 4.640 0.000 0.000 0.257 135 D C -1.387 174.806 176.300 -0.178 0.000 1.176 135 D CA -0.893 53.061 54.000 -0.076 0.000 0.914 135 D CB 1.671 42.445 40.800 -0.042 0.000 1.431 135 D HN 0.217 nan 8.370 nan 0.000 0.454 136 V N -0.343 119.451 119.914 -0.200 0.000 2.925 136 V HA 0.840 4.961 4.120 0.000 0.000 0.311 136 V C -1.083 174.882 176.094 -0.216 0.000 1.104 136 V CA -0.476 61.650 62.300 -0.290 0.000 0.954 136 V CB 1.709 33.237 31.823 -0.491 0.000 1.022 136 V HN 1.001 nan 8.190 nan 0.000 0.427 137 V N 2.473 122.245 119.914 -0.235 0.000 3.181 137 V HA 0.723 4.843 4.120 0.000 0.000 0.308 137 V C -1.265 174.675 176.094 -0.257 0.000 1.214 137 V CA -0.984 61.217 62.300 -0.164 0.000 1.053 137 V CB 1.960 33.753 31.823 -0.050 0.000 1.069 137 V HN 0.709 nan 8.190 nan 0.000 0.441 138 F N 1.194 121.073 119.950 -0.119 0.000 2.450 138 F HA 0.683 5.210 4.527 0.000 0.000 0.332 138 F C 0.993 176.716 175.800 -0.129 0.000 1.093 138 F CA -0.037 57.848 58.000 -0.191 0.000 1.003 138 F CB 1.670 40.545 39.000 -0.209 0.000 1.151 138 F HN 0.931 nan 8.300 nan 0.000 0.474 139 H N -2.066 117.085 119.070 0.135 0.000 2.755 139 H HA 0.207 4.763 4.556 0.001 0.000 0.273 139 H C 0.051 175.411 175.328 0.055 0.000 1.055 139 H CA -0.066 56.019 56.048 0.062 0.000 1.191 139 H CB -0.043 29.733 29.762 0.023 0.000 1.536 139 H HN 0.436 nan 8.280 nan 0.000 0.529 140 D N 0.824 121.209 120.400 -0.025 0.000 2.538 140 D HA 0.082 4.722 4.640 0.000 0.000 0.231 140 D C 0.053 176.325 176.300 -0.045 0.000 1.229 140 D CA -0.486 53.523 54.000 0.015 0.000 0.828 140 D CB 0.026 40.828 40.800 0.003 0.000 1.035 140 D HN 0.269 nan 8.370 nan 0.000 0.495 141 R N 1.135 121.589 120.500 -0.077 0.000 2.664 141 R HA 0.373 4.713 4.340 0.000 0.000 0.281 141 R C -0.415 175.849 176.300 -0.060 0.000 1.383 141 R CA -0.523 55.493 56.100 -0.141 0.000 1.563 141 R CB 0.917 31.005 30.300 -0.352 0.000 1.131 141 R HN -0.084 nan 8.270 nan 0.000 0.599 142 R N 2.384 122.872 120.500 -0.020 0.000 2.196 142 R HA 0.350 4.691 4.340 0.000 0.000 0.340 142 R C -0.025 176.283 176.300 0.014 0.000 1.043 142 R CA -0.044 56.061 56.100 0.008 0.000 0.883 142 R CB 0.762 31.071 30.300 0.014 0.000 1.078 142 R HN 0.367 nan 8.270 nan 0.000 0.462 143 I N 4.989 125.585 120.570 0.044 0.000 2.668 143 I HA 0.196 4.366 4.170 0.000 0.000 0.276 143 I C -1.753 174.403 176.117 0.065 0.000 1.139 143 I CA -2.026 59.306 61.300 0.054 0.000 1.133 143 I CB 1.747 39.829 38.000 0.137 0.000 1.327 143 I HN 0.350 nan 8.210 nan 0.000 0.520 144 P HA 0.012 nan 4.420 nan 0.000 0.297 144 P C -0.290 177.030 177.300 0.034 0.000 1.544 144 P CA 0.756 63.874 63.100 0.030 0.000 0.798 144 P CB -0.617 31.090 31.700 0.012 0.000 1.757 145 I N -4.993 115.616 120.570 0.065 0.000 2.969 145 I HA 0.655 4.825 4.170 0.000 0.000 0.307 145 I C -3.105 173.094 176.117 0.137 0.000 1.149 145 I CA -3.842 57.503 61.300 0.076 0.000 1.008 145 I CB 1.977 39.999 38.000 0.037 0.000 1.232 145 I HN -0.397 nan 8.210 nan 0.000 0.435 146 P HA 0.076 nan 4.420 nan 0.000 0.265 146 P C 0.545 177.939 177.300 0.157 0.000 1.187 146 P CA 0.438 63.606 63.100 0.114 0.000 0.766 146 P CB 0.483 32.233 31.700 0.083 0.000 0.820 147 M N 1.696 121.347 119.600 0.084 0.000 2.814 147 M HA -0.375 4.105 4.480 0.000 0.000 0.150 147 M C 0.765 177.064 176.300 -0.001 0.000 0.693 147 M CA 1.819 57.122 55.300 0.004 0.000 0.575 147 M CB -1.507 31.044 32.600 -0.081 0.000 2.110 147 M HN 0.235 nan 8.290 nan 0.000 0.260 148 F N 1.661 121.641 119.950 0.050 0.000 2.269 148 F HA -0.184 4.343 4.527 0.000 0.000 0.301 148 F C 2.069 177.942 175.800 0.122 0.000 1.082 148 F CA 1.970 60.023 58.000 0.089 0.000 1.360 148 F CB -0.524 38.499 39.000 0.038 0.000 1.041 148 F HN 0.574 nan 8.300 nan 0.000 0.512 149 D N 0.484 121.026 120.400 0.236 0.000 2.097 149 D HA -0.208 4.433 4.640 0.000 0.000 0.195 149 D C 2.000 178.364 176.300 0.106 0.000 0.989 149 D CA 1.442 55.529 54.000 0.144 0.000 0.827 149 D CB -1.081 39.777 40.800 0.098 0.000 0.966 149 D HN 0.294 nan 8.370 nan 0.000 0.456 150 L N -0.993 120.287 121.223 0.095 0.000 2.141 150 L HA -0.130 4.210 4.340 0.000 0.000 0.209 150 L C 2.604 179.517 176.870 0.073 0.000 1.094 150 L CA 1.016 55.897 54.840 0.069 0.000 0.763 150 L CB -0.607 41.486 42.059 0.056 0.000 0.908 150 L HN 0.029 nan 8.230 nan 0.000 0.437 151 Y N 1.036 121.328 120.300 -0.012 0.000 2.145 151 Y HA -0.173 4.377 4.550 0.000 0.000 0.286 151 Y C 2.321 178.206 175.900 -0.026 0.000 1.145 151 Y CA 1.517 59.599 58.100 -0.030 0.000 1.148 151 Y CB -0.700 37.700 38.460 -0.099 0.000 0.981 151 Y HN 0.046 nan 8.280 nan 0.000 0.507 152 G N -0.253 108.467 108.800 -0.135 0.000 2.440 152 G HA2 -0.243 3.718 3.960 0.000 0.000 0.218 152 G HA3 -0.243 3.718 3.960 0.000 0.000 0.218 152 G C 1.698 176.473 174.900 -0.207 0.000 1.154 152 G CA 1.438 46.380 45.100 -0.262 0.000 0.767 152 G HN 0.385 nan 8.290 nan 0.000 0.552 153 V N 1.313 121.199 119.914 -0.047 0.000 2.407 153 V HA 0.097 4.217 4.120 0.000 0.000 0.248 153 V C 2.269 178.439 176.094 0.126 0.000 1.055 153 V CA 1.356 63.687 62.300 0.051 0.000 1.049 153 V CB -1.214 30.634 31.823 0.041 0.000 0.662 153 V HN 0.836 nan 8.190 nan 0.000 0.455 154 G N 0.989 109.809 108.800 0.034 0.000 2.366 154 G HA2 -0.270 3.691 3.960 0.000 0.000 0.299 154 G HA3 -0.270 3.691 3.960 0.000 0.000 0.299 154 G C -0.141 174.821 174.900 0.103 0.000 1.020 154 G CA 0.524 45.682 45.100 0.095 0.000 1.026 154 G HN 0.513 nan 8.290 nan 0.000 0.512 155 L N 0.261 121.517 121.223 0.055 0.000 2.513 155 L HA 0.549 4.889 4.340 0.000 0.000 0.272 155 L C 0.695 177.589 176.870 0.039 0.000 1.187 155 L CA 0.422 55.277 54.840 0.024 0.000 0.895 155 L CB 0.241 42.310 42.059 0.017 0.000 1.147 155 L HN 0.413 nan 8.230 nan 0.000 0.483 156 R N 4.070 124.581 120.500 0.018 0.000 2.651 156 R HA 0.410 4.750 4.340 0.000 0.000 0.278 156 R C -1.257 175.064 176.300 0.036 0.000 1.010 156 R CA -0.993 55.135 56.100 0.047 0.000 0.896 156 R CB 1.892 32.243 30.300 0.084 0.000 1.211 156 R HN 0.558 nan 8.270 nan 0.000 0.456 157 Q N 1.009 120.845 119.800 0.060 0.000 2.235 157 Q HA 0.449 4.789 4.340 0.000 0.000 0.250 157 Q C -0.234 175.847 176.000 0.135 0.000 0.909 157 Q CA -0.382 55.459 55.803 0.064 0.000 0.910 157 Q CB 2.005 30.770 28.738 0.044 0.000 1.223 157 Q HN 0.693 nan 8.270 nan 0.000 0.432 158 A N 2.045 124.966 122.820 0.168 0.000 2.332 158 A HA 0.327 4.647 4.320 0.000 0.000 0.258 158 A C -0.401 177.313 177.584 0.217 0.000 1.087 158 A CA -0.420 51.795 52.037 0.296 0.000 0.802 158 A CB 0.147 19.372 19.000 0.376 0.000 1.042 158 A HN 0.645 nan 8.150 nan 0.000 0.489 159 F N 1.688 121.680 119.950 0.070 0.000 2.572 159 F HA 0.259 4.787 4.527 0.001 0.000 0.370 159 F C 1.126 176.947 175.800 0.035 0.000 1.103 159 F CA 0.623 58.641 58.000 0.030 0.000 1.286 159 F CB 0.642 39.638 39.000 -0.007 0.000 1.105 159 F HN 0.439 nan 8.300 nan 0.000 0.583 160 S N 3.566 118.907 115.700 -0.599 0.000 2.488 160 S HA 0.249 4.719 4.470 0.000 0.000 0.278 160 S C 0.176 174.571 174.600 -0.341 0.000 1.259 160 S CA 0.054 58.016 58.200 -0.396 0.000 1.061 160 S CB -0.352 62.623 63.200 -0.375 0.000 0.910 160 S HN 0.810 nan 8.310 nan 0.000 0.491 161 T N 3.822 118.321 114.554 -0.092 0.000 3.585 161 T HA 0.391 4.741 4.350 0.000 0.000 0.252 161 T C -1.680 173.013 174.700 -0.010 0.000 1.382 161 T CA -1.180 60.927 62.100 0.011 0.000 1.584 161 T CB 1.102 70.025 68.868 0.090 0.000 0.892 161 T HN 0.419 nan 8.240 nan 0.000 0.671 162 P HA -0.134 nan 4.420 nan 0.000 0.215 162 P C 1.130 178.427 177.300 -0.004 0.000 1.153 162 P CA 1.177 64.265 63.100 -0.019 0.000 0.853 162 P CB 0.227 31.915 31.700 -0.020 0.000 0.788 163 N N 0.095 118.830 118.700 0.059 0.000 2.188 163 N HA -0.085 4.655 4.740 0.000 0.000 0.184 163 N C 2.043 177.508 175.510 -0.074 0.000 1.018 163 N CA 0.590 53.714 53.050 0.125 0.000 0.858 163 N CB -0.974 37.711 38.487 0.329 0.000 0.989 163 N HN 0.203 nan 8.380 nan 0.000 0.426 164 L N 0.472 121.532 121.223 -0.271 0.000 2.046 164 L HA -0.114 4.226 4.340 0.000 0.000 0.208 164 L C 2.126 178.720 176.870 -0.460 0.000 1.077 164 L CA 1.031 55.358 54.840 -0.855 0.000 0.747 164 L CB -0.204 41.577 42.059 -0.464 0.000 0.896 164 L HN 0.040 nan 8.230 nan 0.000 0.432 165 L N 0.418 121.509 121.223 -0.221 0.000 2.093 165 L HA -0.198 4.143 4.340 0.000 0.000 0.208 165 L C 2.407 179.202 176.870 -0.124 0.000 1.085 165 L CA 1.788 56.543 54.840 -0.142 0.000 0.755 165 L CB -0.581 41.430 42.059 -0.080 0.000 0.904 165 L HN 0.210 nan 8.230 nan 0.000 0.435 166 K N -0.485 119.853 120.400 -0.103 0.000 2.365 166 K HA -0.157 4.164 4.320 0.000 0.000 0.199 166 K C 1.923 178.486 176.600 -0.062 0.000 1.045 166 K CA 1.354 57.605 56.287 -0.060 0.000 0.962 166 K CB 0.114 32.603 32.500 -0.019 0.000 0.759 166 K HN 0.471 nan 8.250 nan 0.000 0.469 167 E N -0.899 119.226 120.200 -0.125 0.000 2.132 167 E HA 0.047 4.397 4.350 0.000 0.000 0.193 167 E C 1.132 177.669 176.600 -0.104 0.000 0.951 167 E CA 0.670 57.013 56.400 -0.095 0.000 0.843 167 E CB -0.033 29.587 29.700 -0.133 0.000 0.807 167 E HN 0.180 nan 8.360 nan 0.000 0.467 168 L N 1.186 122.306 121.223 -0.172 0.000 2.446 168 L HA 0.209 4.549 4.340 0.000 0.000 0.219 168 L C 0.486 177.299 176.870 -0.095 0.000 1.116 168 L CA 0.484 55.252 54.840 -0.119 0.000 0.844 168 L CB -0.816 41.158 42.059 -0.142 0.000 0.970 168 L HN 0.222 nan 8.230 nan 0.000 0.457 169 N N 0.495 119.135 118.700 -0.101 0.000 2.705 169 N HA -0.236 4.504 4.740 0.000 0.000 0.255 169 N C -0.639 174.806 175.510 -0.108 0.000 1.008 169 N CA 0.364 53.360 53.050 -0.089 0.000 0.742 169 N CB -1.111 37.335 38.487 -0.068 0.000 0.906 169 N HN 0.270 nan 8.380 nan 0.000 0.541 170 L N 0.244 121.395 121.223 -0.120 0.000 2.399 170 L HA 0.301 4.642 4.340 0.000 0.000 0.266 170 L C 1.233 177.975 176.870 -0.214 0.000 1.114 170 L CA -0.714 54.032 54.840 -0.157 0.000 0.804 170 L CB 0.710 42.702 42.059 -0.111 0.000 1.146 170 L HN 0.150 nan 8.230 nan 0.000 0.451 171 K N 1.942 122.097 120.400 -0.408 0.000 2.219 171 K HA 0.434 4.755 4.320 0.000 0.000 0.258 171 K C -0.589 175.818 176.600 -0.322 0.000 1.008 171 K CA -0.131 55.843 56.287 -0.520 0.000 0.928 171 K CB 1.216 33.047 32.500 -1.115 0.000 0.983 171 K HN 0.405 nan 8.250 nan 0.000 0.484 172 I N -0.502 120.056 120.570 -0.019 0.000 2.892 172 I HA 0.642 4.812 4.170 0.000 0.000 0.306 172 I C -0.624 175.695 176.117 0.337 0.000 1.078 172 I CA -0.250 61.169 61.300 0.197 0.000 1.032 172 I CB 2.165 40.213 38.000 0.080 0.000 1.229 172 I HN 0.757 nan 8.210 nan 0.000 0.435 173 G N 4.216 113.171 108.800 0.258 0.000 2.451 173 G HA2 0.283 4.243 3.960 0.000 0.000 0.292 173 G HA3 0.283 4.243 3.960 0.000 0.000 0.292 173 G C -1.971 172.936 174.900 0.011 0.000 1.427 173 G CA -0.970 44.204 45.100 0.123 0.000 0.792 173 G HN 0.772 nan 8.290 nan 0.000 0.498 174 R N -0.477 119.996 120.500 -0.044 0.000 2.410 174 R HA 0.646 4.986 4.340 0.000 0.000 0.288 174 R C -0.940 175.281 176.300 -0.130 0.000 1.051 174 R CA -0.570 55.476 56.100 -0.089 0.000 1.021 174 R CB 1.073 31.325 30.300 -0.080 0.000 1.032 174 R HN 0.505 nan 8.270 nan 0.000 0.481 175 L N 2.454 123.569 121.223 -0.180 0.000 2.317 175 L HA 0.425 4.765 4.340 0.000 0.000 0.281 175 L C -1.041 175.727 176.870 -0.169 0.000 1.024 175 L CA 0.201 54.921 54.840 -0.199 0.000 0.810 175 L CB 2.018 43.888 42.059 -0.314 0.000 1.240 175 L HN 0.628 nan 8.230 nan 0.000 0.427 176 S N 2.655 118.311 115.700 -0.074 0.000 2.498 176 S HA 0.715 5.185 4.470 0.000 0.000 0.317 176 S C -0.579 174.064 174.600 0.070 0.000 1.090 176 S CA -0.383 57.837 58.200 0.034 0.000 1.089 176 S CB 0.727 64.031 63.200 0.173 0.000 0.997 176 S HN 0.798 nan 8.310 nan 0.000 0.470 177 T N 3.527 117.978 114.554 -0.171 0.000 2.859 177 T HA 0.795 5.146 4.350 0.000 0.000 0.281 177 T C 0.166 174.545 174.700 -0.535 0.000 1.005 177 T CA -0.534 61.395 62.100 -0.285 0.000 1.025 177 T CB 1.486 70.080 68.868 -0.456 0.000 0.977 177 T HN 0.828 nan 8.240 nan 0.000 0.458 178 G N 0.444 109.036 108.800 -0.346 0.000 2.698 178 G HA2 0.409 4.369 3.960 0.000 0.000 0.293 178 G HA3 0.409 4.369 3.960 0.000 0.000 0.293 178 G C -0.434 174.438 174.900 -0.046 0.000 1.437 178 G CA -0.623 44.282 45.100 -0.326 0.000 0.852 178 G HN 0.586 nan 8.290 nan 0.000 0.499 179 D N 0.071 120.468 120.400 -0.006 0.000 2.336 179 D HA 0.106 4.746 4.640 0.000 0.000 0.229 179 D C 0.484 176.800 176.300 0.028 0.000 1.061 179 D CA 0.661 54.671 54.000 0.018 0.000 0.875 179 D CB 0.506 41.317 40.800 0.019 0.000 0.904 179 D HN 0.140 nan 8.370 nan 0.000 0.525 180 S N 0.577 116.306 115.700 0.048 0.000 2.501 180 S HA 0.192 4.662 4.470 0.000 0.000 0.301 180 S C 0.736 175.354 174.600 0.029 0.000 1.096 180 S CA -0.660 57.567 58.200 0.045 0.000 1.063 180 S CB 2.577 65.812 63.200 0.060 0.000 1.042 180 S HN 0.044 nan 8.310 nan 0.000 0.494 181 L N 2.530 123.752 121.223 -0.002 0.000 2.209 181 L HA 0.144 4.484 4.340 0.000 0.000 0.207 181 L C 0.789 177.634 176.870 -0.043 0.000 1.094 181 L CA 1.298 56.107 54.840 -0.052 0.000 0.790 181 L CB -0.425 41.600 42.059 -0.056 0.000 0.932 181 L HN 0.759 nan 8.230 nan 0.000 0.447 182 D N -0.318 120.076 120.400 -0.009 0.000 2.440 182 D HA 0.142 4.782 4.640 0.000 0.000 0.269 182 D C -0.155 176.142 176.300 -0.006 0.000 1.249 182 D CA -0.394 53.600 54.000 -0.009 0.000 1.055 182 D CB 0.618 41.422 40.800 0.005 0.000 1.104 182 D HN 0.151 nan 8.370 nan 0.000 0.561 183 M N 0.779 120.373 119.600 -0.010 0.000 2.124 183 M HA 0.246 4.726 4.480 0.000 0.000 0.280 183 M C -0.882 175.418 176.300 -0.001 0.000 0.954 183 M CA -0.421 54.871 55.300 -0.013 0.000 0.958 183 M CB 1.426 34.007 32.600 -0.031 0.000 1.611 183 M HN 0.578 nan 8.290 nan 0.000 0.449 184 S N 2.122 117.829 115.700 0.011 0.000 2.624 184 S HA 0.259 4.729 4.470 0.000 0.000 0.263 184 S C 1.217 175.821 174.600 0.007 0.000 1.287 184 S CA 0.235 58.443 58.200 0.013 0.000 0.990 184 S CB 0.972 64.186 63.200 0.023 0.000 0.950 184 S HN 0.826 nan 8.310 nan 0.000 0.561 185 T N -1.612 112.946 114.554 0.007 0.000 2.788 185 T HA -0.201 4.149 4.350 0.000 0.000 0.268 185 T C 1.734 176.435 174.700 0.003 0.000 1.044 185 T CA 1.565 63.667 62.100 0.004 0.000 1.139 185 T CB -0.620 68.250 68.868 0.004 0.000 0.867 185 T HN 0.617 nan 8.240 nan 0.000 0.454 186 Q N 1.635 121.441 119.800 0.010 0.000 2.079 186 Q HA -0.098 4.243 4.340 0.000 0.000 0.200 186 Q C 1.843 177.854 176.000 0.018 0.000 0.974 186 Q CA 1.826 57.638 55.803 0.014 0.000 0.840 186 Q CB -0.626 28.125 28.738 0.022 0.000 0.898 186 Q HN 0.548 nan 8.270 nan 0.000 0.430 187 D N 0.142 120.555 120.400 0.022 0.000 2.097 187 D HA -0.192 4.449 4.640 0.000 0.000 0.195 187 D C 1.620 177.875 176.300 -0.076 0.000 0.989 187 D CA 1.431 55.433 54.000 0.004 0.000 0.827 187 D CB -0.272 40.520 40.800 -0.013 0.000 0.966 187 D HN 0.553 nan 8.370 nan 0.000 0.456 188 E N 0.234 120.403 120.200 -0.052 0.000 2.058 188 E HA -0.175 4.175 4.350 0.000 0.000 0.194 188 E C 1.736 178.300 176.600 -0.061 0.000 0.997 188 E CA 1.617 57.989 56.400 -0.046 0.000 0.801 188 E CB 0.090 29.787 29.700 -0.006 0.000 0.746 188 E HN 0.108 nan 8.360 nan 0.000 0.450 189 T N 1.316 115.847 114.554 -0.038 0.000 2.720 189 T HA -0.150 4.200 4.350 0.000 0.000 0.268 189 T C 1.853 176.526 174.700 -0.046 0.000 1.037 189 T CA 1.347 63.424 62.100 -0.037 0.000 1.144 189 T CB -0.159 68.699 68.868 -0.018 0.000 0.864 189 T HN 0.170 nan 8.240 nan 0.000 0.444 190 L N -0.070 121.134 121.223 -0.032 0.000 2.109 190 L HA 0.074 4.414 4.340 0.000 0.000 0.207 190 L C 2.410 179.248 176.870 -0.053 0.000 1.086 190 L CA 0.922 55.752 54.840 -0.017 0.000 0.760 190 L CB -0.499 41.582 42.059 0.038 0.000 0.910 190 L HN 0.247 nan 8.230 nan 0.000 0.437 191 I N -0.033 120.470 120.570 -0.111 0.000 2.252 191 I HA -0.288 3.883 4.170 0.000 0.000 0.245 191 I C 2.401 178.360 176.117 -0.264 0.000 1.102 191 I CA 1.436 62.621 61.300 -0.192 0.000 1.385 191 I CB -0.159 37.682 38.000 -0.265 0.000 1.064 191 I HN 0.161 nan 8.210 nan 0.000 0.414 192 I N 0.821 121.241 120.570 -0.249 0.000 2.286 192 I HA -0.269 3.901 4.170 0.000 0.000 0.248 192 I C 2.732 178.750 176.117 -0.166 0.000 1.115 192 I CA 1.292 62.443 61.300 -0.250 0.000 1.392 192 I CB -0.465 37.433 38.000 -0.171 0.000 1.065 192 I HN 0.185 nan 8.210 nan 0.000 0.418 193 A N 1.772 124.524 122.820 -0.114 0.000 1.968 193 A HA -0.183 4.137 4.320 0.000 0.000 0.217 193 A C 1.813 179.353 177.584 -0.073 0.000 1.169 193 A CA 1.840 53.831 52.037 -0.076 0.000 0.638 193 A CB -0.735 18.236 19.000 -0.047 0.000 0.812 193 A HN 0.625 nan 8.150 nan 0.000 0.446 194 N N -1.133 117.517 118.700 -0.083 0.000 2.398 194 N HA 0.030 4.770 4.740 0.000 0.000 0.188 194 N C -0.023 175.431 175.510 -0.094 0.000 1.122 194 N CA 0.904 53.913 53.050 -0.069 0.000 0.866 194 N CB -0.292 38.169 38.487 -0.044 0.000 0.970 194 N HN 0.319 nan 8.380 nan 0.000 0.462 195 D N -1.520 118.801 120.400 -0.133 0.000 2.772 195 D HA -0.213 4.427 4.640 0.000 0.000 0.233 195 D C -0.489 175.717 176.300 -0.157 0.000 1.143 195 D CA 0.867 54.780 54.000 -0.145 0.000 0.700 195 D CB -1.280 39.465 40.800 -0.092 0.000 1.076 195 D HN 0.664 nan 8.370 nan 0.000 0.430 196 A N -0.892 121.806 122.820 -0.203 0.000 2.371 196 A HA 0.523 4.844 4.320 0.000 0.000 0.257 196 A C 1.505 178.981 177.584 -0.180 0.000 1.089 196 A CA 0.548 52.485 52.037 -0.166 0.000 0.794 196 A CB 0.798 19.720 19.000 -0.130 0.000 1.029 196 A HN 0.268 nan 8.150 nan 0.000 0.488 197 T N 1.152 115.648 114.554 -0.096 0.000 3.023 197 T HA 0.276 4.626 4.350 0.000 0.000 0.249 197 T C 0.316 175.008 174.700 -0.013 0.000 1.050 197 T CA 0.611 62.679 62.100 -0.053 0.000 1.088 197 T CB -0.269 68.514 68.868 -0.142 0.000 0.946 197 T HN 0.458 nan 8.240 nan 0.000 0.480 198 L N 0.859 122.028 121.223 -0.089 0.000 2.341 198 L HA 0.641 4.981 4.340 0.000 0.000 0.267 198 L C -0.553 176.311 176.870 -0.011 0.000 1.009 198 L CA -1.086 53.681 54.840 -0.121 0.000 0.819 198 L CB 2.239 44.140 42.059 -0.263 0.000 1.323 198 L HN -0.174 nan 8.230 nan 0.000 0.425 199 K N 1.642 122.024 120.400 -0.031 0.000 2.471 199 K HA 0.462 4.783 4.320 0.000 0.000 0.252 199 K C -1.869 174.704 176.600 -0.045 0.000 0.938 199 K CA -0.463 55.831 56.287 0.012 0.000 0.796 199 K CB 1.867 34.382 32.500 0.025 0.000 1.161 199 K HN 0.778 nan 8.250 nan 0.000 0.425 200 D N 3.191 123.579 120.400 -0.020 0.000 2.867 200 D HA 0.230 4.870 4.640 0.000 0.000 0.308 200 D C 0.041 176.318 176.300 -0.038 0.000 1.202 200 D CA -0.549 53.416 54.000 -0.058 0.000 1.035 200 D CB 0.848 41.611 40.800 -0.063 0.000 1.427 200 D HN 0.544 nan 8.370 nan 0.000 0.570 201 M N -0.910 118.661 119.600 -0.048 0.000 2.347 201 M HA 0.267 4.748 4.480 0.000 0.000 0.324 201 M C -0.022 176.269 176.300 -0.015 0.000 1.028 201 M CA 0.134 55.417 55.300 -0.030 0.000 0.988 201 M CB 0.965 33.550 32.600 -0.024 0.000 1.528 201 M HN 0.286 nan 8.290 nan 0.000 0.550 202 E N -0.655 119.532 120.200 -0.021 0.000 2.550 202 E HA 0.210 4.560 4.350 0.000 0.000 0.206 202 E C 1.791 178.389 176.600 -0.004 0.000 0.845 202 E CA 0.572 56.977 56.400 0.008 0.000 1.461 202 E CB -0.240 29.484 29.700 0.040 0.000 1.452 202 E HN 0.303 nan 8.360 nan 0.000 0.780 203 G N 1.728 110.514 108.800 -0.024 0.000 2.649 203 G HA2 -0.390 3.570 3.960 0.000 0.000 0.220 203 G HA3 -0.390 3.570 3.960 0.000 0.000 0.220 203 G C 1.655 176.497 174.900 -0.097 0.000 1.189 203 G CA 1.778 46.874 45.100 -0.006 0.000 0.777 203 G HN 0.384 nan 8.290 nan 0.000 0.602 204 A N 0.624 123.193 122.820 -0.419 0.000 2.019 204 A HA 0.307 4.627 4.320 0.000 0.000 0.219 204 A C 2.750 180.155 177.584 -0.299 0.000 1.164 204 A CA 2.284 53.931 52.037 -0.650 0.000 0.644 204 A CB -0.546 17.456 19.000 -1.664 0.000 0.805 204 A HN 0.957 nan 8.150 nan 0.000 0.449 205 A N -0.706 122.066 122.820 -0.079 0.000 1.930 205 A HA 0.122 4.442 4.320 0.000 0.000 0.215 205 A C 2.156 179.875 177.584 0.226 0.000 1.176 205 A CA 1.404 53.586 52.037 0.242 0.000 0.632 205 A CB -0.694 18.440 19.000 0.224 0.000 0.819 205 A HN 0.333 nan 8.150 nan 0.000 0.445 206 V N 0.066 120.076 119.914 0.160 0.000 2.343 206 V HA -0.238 3.883 4.120 0.000 0.000 0.247 206 V C 3.028 179.221 176.094 0.165 0.000 1.051 206 V CA 1.892 64.278 62.300 0.143 0.000 1.036 206 V CB -1.183 30.714 31.823 0.123 0.000 0.654 206 V HN 0.585 nan 8.190 nan 0.000 0.451 207 A N -0.936 122.035 122.820 0.251 0.000 1.930 207 A HA -0.251 4.069 4.320 0.000 0.000 0.217 207 A C 2.153 179.850 177.584 0.189 0.000 1.175 207 A CA 1.916 54.105 52.037 0.254 0.000 0.627 207 A CB -0.737 18.443 19.000 0.300 0.000 0.815 207 A HN 0.630 nan 8.150 nan 0.000 0.443 208 Y N 0.766 121.136 120.300 0.116 0.000 2.128 208 Y HA -0.209 4.341 4.550 0.000 0.000 0.284 208 Y C 2.337 178.303 175.900 0.110 0.000 1.154 208 Y CA 2.110 60.286 58.100 0.126 0.000 1.149 208 Y CB -0.432 38.132 38.460 0.174 0.000 0.976 208 Y HN 0.067 nan 8.280 nan 0.000 0.505 209 V N 0.413 120.377 119.914 0.084 0.000 2.358 209 V HA -0.288 3.833 4.120 0.000 0.000 0.246 209 V C 2.690 178.774 176.094 -0.016 0.000 1.047 209 V CA 1.714 64.026 62.300 0.020 0.000 1.035 209 V CB -1.618 30.297 31.823 0.155 0.000 0.658 209 V HN 0.561 nan 8.190 nan 0.000 0.452 210 A N 0.212 123.032 122.820 0.000 0.000 1.940 210 A HA -0.320 4.000 4.320 0.000 0.000 0.219 210 A C 2.037 179.598 177.584 -0.039 0.000 1.176 210 A CA 2.303 54.322 52.037 -0.029 0.000 0.631 210 A CB -0.694 18.283 19.000 -0.038 0.000 0.814 210 A HN 0.633 nan 8.150 nan 0.000 0.446 211 D N -0.404 119.970 120.400 -0.044 0.000 2.117 211 D HA -0.094 4.546 4.640 0.000 0.000 0.198 211 D C 1.838 178.083 176.300 -0.091 0.000 0.982 211 D CA 1.033 55.004 54.000 -0.049 0.000 0.828 211 D CB -0.175 40.605 40.800 -0.034 0.000 0.967 211 D HN 0.410 nan 8.370 nan 0.000 0.464 212 L N -0.155 120.963 121.223 -0.175 0.000 2.079 212 L HA -0.117 4.223 4.340 0.000 0.000 0.210 212 L C 1.857 178.699 176.870 -0.047 0.000 1.081 212 L CA 0.805 55.556 54.840 -0.148 0.000 0.752 212 L CB -0.248 41.688 42.059 -0.206 0.000 0.896 212 L HN 0.225 nan 8.230 nan 0.000 0.433 213 L N -0.682 120.523 121.223 -0.029 0.000 2.700 213 L HA 0.094 4.434 4.340 0.000 0.000 0.234 213 L C 0.261 177.109 176.870 -0.036 0.000 1.156 213 L CA -0.249 54.580 54.840 -0.018 0.000 0.946 213 L CB 0.089 42.137 42.059 -0.019 0.000 1.216 213 L HN 0.112 nan 8.230 nan 0.000 0.493 214 K N 1.327 121.706 120.400 -0.035 0.000 3.148 214 K HA -0.164 4.156 4.320 0.000 0.000 0.267 214 K C -0.493 176.074 176.600 -0.054 0.000 0.996 214 K CA 0.723 56.991 56.287 -0.031 0.000 0.737 214 K CB -1.447 31.041 32.500 -0.020 0.000 1.308 214 K HN 0.197 nan 8.250 nan 0.000 0.470 215 I N 0.874 121.400 120.570 -0.073 0.000 2.378 215 I HA 0.266 4.437 4.170 0.000 0.000 0.291 215 I C -1.967 174.059 176.117 -0.151 0.000 0.992 215 I CA -2.820 58.407 61.300 -0.121 0.000 1.154 215 I CB 1.264 39.189 38.000 -0.124 0.000 1.315 215 I HN -0.171 nan 8.210 nan 0.000 0.448 216 P HA 0.109 nan 4.420 nan 0.000 0.266 216 P C -0.575 176.557 177.300 -0.280 0.000 1.195 216 P CA 0.086 62.970 63.100 -0.361 0.000 0.768 216 P CB 0.922 32.008 31.700 -1.023 0.000 0.838 217 V N 4.601 124.424 119.914 -0.151 0.000 2.709 217 V HA 0.524 4.644 4.120 0.000 0.000 0.308 217 V C -0.893 175.049 176.094 -0.253 0.000 1.062 217 V CA -0.691 61.448 62.300 -0.268 0.000 0.901 217 V CB 2.324 33.958 31.823 -0.315 0.000 1.003 217 V HN 0.176 nan 8.190 nan 0.000 0.425 218 V N 6.399 126.069 119.914 -0.406 0.000 2.864 218 V HA 0.680 4.800 4.120 0.000 0.000 0.314 218 V C -1.046 174.741 176.094 -0.512 0.000 1.073 218 V CA -0.595 61.557 62.300 -0.245 0.000 0.956 218 V CB 2.079 33.852 31.823 -0.083 0.000 1.023 218 V HN 0.772 nan 8.190 nan 0.000 0.435 219 F N 3.103 123.057 119.950 0.006 0.000 2.540 219 F HA 0.684 5.212 4.527 0.001 0.000 0.317 219 F C -0.300 175.524 175.800 0.041 0.000 1.104 219 F CA -0.706 57.301 58.000 0.012 0.000 0.913 219 F CB 1.609 40.616 39.000 0.012 0.000 1.170 219 F HN 0.075 nan 8.300 nan 0.000 0.450 220 L N 4.641 125.992 121.223 0.213 0.000 2.342 220 L HA 0.514 4.854 4.340 0.000 0.000 0.276 220 L C -0.699 176.284 176.870 0.189 0.000 0.997 220 L CA -0.718 54.231 54.840 0.182 0.000 0.838 220 L CB 1.334 43.483 42.059 0.151 0.000 1.224 220 L HN 0.454 nan 8.230 nan 0.000 0.416 221 K N 3.314 123.833 120.400 0.197 0.000 2.450 221 K HA 0.635 4.956 4.320 0.000 0.000 0.257 221 K C -0.675 176.030 176.600 0.175 0.000 0.953 221 K CA -0.395 55.986 56.287 0.156 0.000 0.844 221 K CB 2.547 35.105 32.500 0.097 0.000 1.103 221 K HN 0.571 nan 8.250 nan 0.000 0.429 222 A N 3.033 125.937 122.820 0.140 0.000 2.260 222 A HA 0.390 4.711 4.320 0.000 0.000 0.308 222 A C 0.026 177.679 177.584 0.115 0.000 1.254 222 A CA -0.668 51.455 52.037 0.143 0.000 0.874 222 A CB 0.490 19.560 19.000 0.116 0.000 1.153 222 A HN 0.409 nan 8.150 nan 0.000 0.527 223 V N 3.773 123.764 119.914 0.127 0.000 2.446 223 V HA 0.125 4.245 4.120 0.000 0.000 0.276 223 V C 1.515 177.656 176.094 0.078 0.000 1.030 223 V CA 1.081 63.425 62.300 0.073 0.000 1.033 223 V CB 0.259 32.131 31.823 0.082 0.000 0.993 223 V HN 1.079 nan 8.190 nan 0.000 0.477 224 T N -0.312 114.292 114.554 0.084 0.000 3.014 224 T HA 0.164 4.514 4.350 0.000 0.000 0.250 224 T C 0.251 175.010 174.700 0.098 0.000 1.060 224 T CA 0.154 62.331 62.100 0.128 0.000 1.040 224 T CB 0.122 69.160 68.868 0.283 0.000 0.971 224 T HN 0.782 nan 8.240 nan 0.000 0.497 225 D N 0.471 120.893 120.400 0.037 0.000 2.655 225 D HA 0.303 4.943 4.640 0.000 0.000 0.229 225 D C -1.293 174.954 176.300 -0.089 0.000 1.229 225 D CA -0.820 53.177 54.000 -0.005 0.000 0.807 225 D CB 1.546 42.358 40.800 0.020 0.000 1.514 225 D HN 0.149 nan 8.370 nan 0.000 0.444 226 L N 1.790 122.953 121.223 -0.100 0.000 2.262 226 L HA 0.222 4.562 4.340 0.000 0.000 0.288 226 L C 1.565 178.293 176.870 -0.235 0.000 1.035 226 L CA -0.886 53.854 54.840 -0.167 0.000 0.820 226 L CB 1.883 43.887 42.059 -0.092 0.000 1.204 226 L HN 0.299 nan 8.230 nan 0.000 0.424 227 V N 1.272 120.918 119.914 -0.447 0.000 2.469 227 V HA -0.216 3.904 4.120 0.000 0.000 0.251 227 V C 1.389 177.310 176.094 -0.287 0.000 1.064 227 V CA 1.949 63.962 62.300 -0.477 0.000 1.066 227 V CB -0.572 30.692 31.823 -0.933 0.000 0.667 227 V HN 0.951 nan 8.190 nan 0.000 0.461 228 D N -0.382 119.874 120.400 -0.239 0.000 2.491 228 D HA 0.229 4.869 4.640 0.000 0.000 0.228 228 D C 0.817 177.099 176.300 -0.030 0.000 1.183 228 D CA 0.409 54.386 54.000 -0.038 0.000 0.827 228 D CB -0.008 40.857 40.800 0.109 0.000 0.989 228 D HN 0.298 nan 8.370 nan 0.000 0.494 229 G N 0.808 109.571 108.800 -0.061 0.000 2.582 229 G HA2 0.243 4.203 3.960 0.000 0.000 0.232 229 G HA3 0.243 4.203 3.960 0.000 0.000 0.232 229 G C 0.416 175.303 174.900 -0.021 0.000 1.458 229 G CA 0.008 45.087 45.100 -0.034 0.000 1.062 229 G HN 0.192 nan 8.290 nan 0.000 0.566 230 D N -1.461 118.930 120.400 -0.015 0.000 2.469 230 D HA 0.107 4.747 4.640 0.000 0.000 0.213 230 D C 0.323 176.618 176.300 -0.007 0.000 1.135 230 D CA 0.072 54.068 54.000 -0.008 0.000 0.834 230 D CB 0.424 41.222 40.800 -0.003 0.000 1.009 230 D HN 0.224 nan 8.370 nan 0.000 0.507 231 K N 1.098 121.492 120.400 -0.010 0.000 2.118 231 K HA 0.520 4.840 4.320 0.000 0.000 0.254 231 K C -2.616 173.981 176.600 -0.005 0.000 0.961 231 K CA -1.799 54.485 56.287 -0.004 0.000 0.876 231 K CB 1.255 33.755 32.500 -0.000 0.000 1.077 231 K HN -0.134 nan 8.250 nan 0.000 0.440 232 P HA 0.014 nan 4.420 nan 0.000 0.268 232 P C 0.211 177.521 177.300 0.016 0.000 1.205 232 P CA 0.019 63.123 63.100 0.007 0.000 0.771 232 P CB 0.663 32.371 31.700 0.014 0.000 0.858 233 T N 1.859 116.419 114.554 0.009 0.000 2.622 233 T HA -0.216 4.135 4.350 0.000 0.000 0.266 233 T C 1.773 176.529 174.700 0.094 0.000 1.047 233 T CA 2.024 64.134 62.100 0.016 0.000 1.159 233 T CB -0.708 68.145 68.868 -0.025 0.000 0.863 233 T HN 0.472 nan 8.240 nan 0.000 0.422 234 A N 1.192 124.074 122.820 0.103 0.000 1.908 234 A HA -0.192 4.129 4.320 0.000 0.000 0.218 234 A C 2.218 179.890 177.584 0.148 0.000 1.181 234 A CA 2.185 54.333 52.037 0.184 0.000 0.627 234 A CB -0.743 18.332 19.000 0.124 0.000 0.818 234 A HN 0.671 nan 8.150 nan 0.000 0.445 235 E N -0.404 119.841 120.200 0.076 0.000 2.038 235 E HA -0.278 4.072 4.350 0.000 0.000 0.195 235 E C 2.073 178.693 176.600 0.034 0.000 1.000 235 E CA 1.568 57.990 56.400 0.037 0.000 0.803 235 E CB -0.220 29.493 29.700 0.022 0.000 0.750 235 E HN 0.755 nan 8.360 nan 0.000 0.448 236 E N -0.563 119.669 120.200 0.055 0.000 2.106 236 E HA -0.195 4.155 4.350 0.000 0.000 0.192 236 E C 1.941 178.598 176.600 0.096 0.000 0.984 236 E CA 0.982 57.413 56.400 0.052 0.000 0.806 236 E CB -0.307 29.418 29.700 0.040 0.000 0.750 236 E HN 0.325 nan 8.360 nan 0.000 0.458 237 F N 1.585 121.523 119.950 -0.021 0.000 2.069 237 F HA -0.198 4.329 4.527 0.000 0.000 0.298 237 F C 1.739 177.534 175.800 -0.007 0.000 1.113 237 F CA 1.648 59.638 58.000 -0.017 0.000 1.214 237 F CB -0.624 38.366 39.000 -0.017 0.000 0.978 237 F HN 0.015 nan 8.300 nan 0.000 0.474 238 L N 0.042 121.018 121.223 -0.413 0.000 2.141 238 L HA -0.183 4.157 4.340 0.000 0.000 0.209 238 L C 2.665 179.387 176.870 -0.248 0.000 1.094 238 L CA 1.525 56.059 54.840 -0.511 0.000 0.763 238 L CB -0.941 40.928 42.059 -0.317 0.000 0.908 238 L HN 0.336 nan 8.230 nan 0.000 0.437 239 Q N 0.437 120.162 119.800 -0.125 0.000 2.124 239 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 239 Q C 1.368 177.331 176.000 -0.062 0.000 0.977 239 Q CA 1.383 57.143 55.803 -0.071 0.000 0.850 239 Q CB 0.180 28.899 28.738 -0.032 0.000 0.901 239 Q HN 0.520 nan 8.270 nan 0.000 0.429 240 N N 0.212 118.881 118.700 -0.052 0.000 2.236 240 N HA -0.026 4.714 4.740 0.000 0.000 0.196 240 N C 1.459 176.950 175.510 -0.032 0.000 1.114 240 N CA 0.020 53.057 53.050 -0.021 0.000 0.859 240 N CB 0.300 38.800 38.487 0.022 0.000 0.982 240 N HN 0.180 nan 8.380 nan 0.000 0.493 241 L N 1.535 122.692 121.223 -0.110 0.000 1.971 241 L HA -0.193 4.147 4.340 0.000 0.000 0.215 241 L C 1.959 178.796 176.870 -0.056 0.000 1.072 241 L CA 1.933 56.701 54.840 -0.121 0.000 0.758 241 L CB -1.213 40.669 42.059 -0.296 0.000 0.889 241 L HN 0.039 nan 8.230 nan 0.000 0.433 242 T N -0.555 113.961 114.554 -0.064 0.000 2.652 242 T HA -0.191 4.159 4.350 0.000 0.000 0.267 242 T C 1.930 176.619 174.700 -0.019 0.000 1.039 242 T CA 2.328 64.405 62.100 -0.038 0.000 1.153 242 T CB -0.697 68.147 68.868 -0.040 0.000 0.863 242 T HN 0.434 nan 8.240 nan 0.000 0.428 243 V N 0.279 120.184 119.914 -0.015 0.000 2.343 243 V HA -0.084 4.037 4.120 0.000 0.000 0.247 243 V C 2.450 178.549 176.094 0.009 0.000 1.051 243 V CA 1.337 63.635 62.300 -0.004 0.000 1.036 243 V CB -1.340 30.482 31.823 -0.002 0.000 0.654 243 V HN 0.326 nan 8.190 nan 0.000 0.451 244 V N 2.205 122.130 119.914 0.019 0.000 2.515 244 V HA -0.192 3.928 4.120 0.000 0.000 0.250 244 V C 3.017 179.136 176.094 0.042 0.000 1.058 244 V CA 2.404 64.728 62.300 0.039 0.000 1.064 244 V CB -1.197 30.663 31.823 0.061 0.000 0.675 244 V HN 0.848 nan 8.190 nan 0.000 0.461 245 T N -1.280 113.293 114.554 0.032 0.000 2.962 245 T HA -0.062 4.288 4.350 0.000 0.000 0.270 245 T C 1.867 176.576 174.700 0.015 0.000 1.088 245 T CA 1.251 63.368 62.100 0.029 0.000 1.127 245 T CB -0.292 68.586 68.868 0.017 0.000 0.883 245 T HN 0.451 nan 8.240 nan 0.000 0.493 246 A N 1.663 124.489 122.820 0.009 0.000 1.929 246 A HA 0.484 4.804 4.320 0.000 0.000 0.216 246 A C 2.774 180.365 177.584 0.012 0.000 1.176 246 A CA 1.365 53.404 52.037 0.003 0.000 0.628 246 A CB -1.233 17.766 19.000 -0.002 0.000 0.816 246 A HN 0.677 nan 8.150 nan 0.000 0.444 247 A N -0.477 122.356 122.820 0.021 0.000 1.930 247 A HA 0.014 4.335 4.320 0.000 0.000 0.217 247 A C 2.082 179.689 177.584 0.038 0.000 1.175 247 A CA 1.612 53.665 52.037 0.028 0.000 0.627 247 A CB -0.532 18.488 19.000 0.033 0.000 0.815 247 A HN 0.630 nan 8.150 nan 0.000 0.443 248 L N 0.145 121.395 121.223 0.046 0.000 2.046 248 L HA -0.147 4.194 4.340 0.000 0.000 0.208 248 L C 2.320 179.219 176.870 0.048 0.000 1.077 248 L CA 2.602 57.477 54.840 0.059 0.000 0.747 248 L CB -0.581 41.517 42.059 0.065 0.000 0.896 248 L HN 0.539 nan 8.230 nan 0.000 0.432 249 E N -0.135 120.080 120.200 0.025 0.000 2.051 249 E HA -0.192 4.158 4.350 0.000 0.000 0.192 249 E C 2.066 178.692 176.600 0.044 0.000 0.991 249 E CA 1.423 57.833 56.400 0.016 0.000 0.799 249 E CB -0.582 29.117 29.700 -0.001 0.000 0.748 249 E HN 0.566 nan 8.360 nan 0.000 0.449 250 G N 0.123 108.944 108.800 0.035 0.000 2.469 250 G HA2 -0.283 3.677 3.960 0.000 0.000 0.219 250 G HA3 -0.283 3.677 3.960 0.000 0.000 0.219 250 G C 1.706 176.640 174.900 0.057 0.000 1.150 250 G CA 1.613 46.736 45.100 0.038 0.000 0.763 250 G HN 0.349 nan 8.290 nan 0.000 0.561 251 T N 1.486 116.075 114.554 0.058 0.000 2.812 251 T HA 0.117 4.467 4.350 0.000 0.000 0.264 251 T C 2.832 177.593 174.700 0.101 0.000 1.042 251 T CA 1.333 63.472 62.100 0.065 0.000 1.140 251 T CB -0.358 68.544 68.868 0.057 0.000 0.870 251 T HN 0.373 nan 8.240 nan 0.000 0.445 252 A N 1.394 124.283 122.820 0.116 0.000 1.940 252 A HA -0.146 4.175 4.320 0.000 0.000 0.219 252 A C 2.523 180.211 177.584 0.172 0.000 1.176 252 A CA 2.084 54.220 52.037 0.166 0.000 0.631 252 A CB -1.248 17.807 19.000 0.093 0.000 0.814 252 A HN 0.467 nan 8.150 nan 0.000 0.446 253 T N -0.110 114.554 114.554 0.184 0.000 2.777 253 T HA -0.112 4.238 4.350 0.000 0.000 0.266 253 T C 1.902 176.751 174.700 0.248 0.000 1.040 253 T CA 1.683 63.972 62.100 0.315 0.000 1.141 253 T CB -0.178 68.826 68.868 0.226 0.000 0.868 253 T HN 0.562 nan 8.240 nan 0.000 0.444 254 K N 0.549 121.048 120.400 0.165 0.000 2.148 254 K HA -0.006 4.314 4.320 0.000 0.000 0.204 254 K C 2.275 178.989 176.600 0.189 0.000 1.050 254 K CA 0.753 57.131 56.287 0.152 0.000 0.942 254 K CB -0.280 32.274 32.500 0.091 0.000 0.724 254 K HN 0.152 nan 8.250 nan 0.000 0.446 255 V N 1.755 121.772 119.914 0.172 0.000 2.358 255 V HA -0.232 3.888 4.120 0.000 0.000 0.246 255 V C 2.197 178.438 176.094 0.245 0.000 1.047 255 V CA 1.298 63.708 62.300 0.183 0.000 1.035 255 V CB -0.324 31.581 31.823 0.138 0.000 0.658 255 V HN 0.263 nan 8.190 nan 0.000 0.452 256 I N 0.687 121.398 120.570 0.235 0.000 2.179 256 I HA -0.197 3.973 4.170 0.000 0.000 0.242 256 I C 2.289 178.570 176.117 0.272 0.000 1.088 256 I CA 1.593 63.024 61.300 0.219 0.000 1.357 256 I CB -1.380 36.684 38.000 0.106 0.000 1.051 256 I HN 0.402 nan 8.210 nan 0.000 0.409 257 N N 0.188 119.073 118.700 0.309 0.000 2.309 257 N HA -0.186 4.554 4.740 0.000 0.000 0.182 257 N C 1.836 177.483 175.510 0.229 0.000 1.018 257 N CA 0.924 54.150 53.050 0.292 0.000 0.876 257 N CB -0.278 38.373 38.487 0.274 0.000 0.972 257 N HN 0.297 nan 8.380 nan 0.000 0.434 258 F N 1.604 121.620 119.950 0.109 0.000 2.149 258 F HA 0.095 4.622 4.527 0.000 0.000 0.294 258 F C 2.130 177.970 175.800 0.067 0.000 1.095 258 F CA 0.717 58.763 58.000 0.077 0.000 1.276 258 F CB -0.191 38.848 39.000 0.066 0.000 1.023 258 F HN -0.135 nan 8.300 nan 0.000 0.480 259 I N 0.254 120.933 120.570 0.182 0.000 2.286 259 I HA -0.293 3.877 4.170 0.000 0.000 0.248 259 I C 1.072 177.178 176.117 -0.019 0.000 1.115 259 I CA 0.787 62.127 61.300 0.067 0.000 1.392 259 I CB -0.790 37.278 38.000 0.114 0.000 1.065 259 I HN 0.134 nan 8.210 nan 0.000 0.418 260 N N 1.550 120.267 118.700 0.029 0.000 2.357 260 N HA -0.110 4.631 4.740 0.000 0.000 0.257 260 N C 1.013 176.495 175.510 -0.047 0.000 1.250 260 N CA 1.421 54.481 53.050 0.016 0.000 0.862 260 N CB 0.753 39.279 38.487 0.064 0.000 1.066 260 N HN 0.482 nan 8.380 nan 0.000 0.468 261 G N 3.075 111.850 108.800 -0.042 0.000 2.234 261 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 261 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 261 G C 0.247 175.103 174.900 -0.073 0.000 0.987 261 G CA 0.248 45.315 45.100 -0.056 0.000 0.625 261 G HN 0.677 nan 8.290 nan 0.000 0.532 262 R N 0.621 121.065 120.500 -0.093 0.000 2.643 262 R HA 0.547 4.887 4.340 0.000 0.000 0.272 262 R C 0.199 176.473 176.300 -0.044 0.000 0.995 262 R CA -0.170 55.873 56.100 -0.095 0.000 1.032 262 R CB 0.626 30.824 30.300 -0.170 0.000 1.126 262 R HN 0.503 nan 8.270 nan 0.000 0.505 263 N N 0.324 119.011 118.700 -0.022 0.000 2.477 263 N HA 0.161 4.901 4.740 0.000 0.000 0.284 263 N C 0.740 176.273 175.510 0.037 0.000 1.182 263 N CA -0.744 52.306 53.050 -0.000 0.000 0.949 263 N CB 0.610 39.099 38.487 0.003 0.000 1.204 263 N HN 0.435 nan 8.380 nan 0.000 0.526 264 L N -0.480 120.770 121.223 0.046 0.000 2.089 264 L HA -0.260 4.080 4.340 0.000 0.000 0.213 264 L C 2.124 179.141 176.870 0.246 0.000 1.079 264 L CA 1.901 56.818 54.840 0.128 0.000 0.758 264 L CB -0.648 41.447 42.059 0.061 0.000 0.891 264 L HN 0.824 nan 8.230 nan 0.000 0.433 265 S N -1.951 113.839 115.700 0.150 0.000 2.481 265 S HA -0.107 4.364 4.470 0.000 0.000 0.231 265 S C 1.260 175.913 174.600 0.089 0.000 0.996 265 S CA 0.787 59.057 58.200 0.117 0.000 0.942 265 S CB -0.213 63.029 63.200 0.071 0.000 0.768 265 S HN 0.401 nan 8.310 nan 0.000 0.520 266 D N 1.193 121.641 120.400 0.081 0.000 2.339 266 D HA 0.286 4.926 4.640 0.000 0.000 0.217 266 D C 0.735 177.107 176.300 0.120 0.000 1.050 266 D CA 0.027 54.062 54.000 0.058 0.000 0.856 266 D CB 0.063 40.859 40.800 -0.007 0.000 0.922 266 D HN 0.428 nan 8.370 nan 0.000 0.518 267 L N 0.000 121.339 121.223 0.193 0.000 2.949 267 L HA 0.000 4.340 4.340 0.000 0.000 0.249 267 L CA 0.000 55.034 54.840 0.324 0.000 0.813 267 L CB 0.000 42.270 42.059 0.353 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502