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 2o3o_1_G DATA FIRST_RESID 34 DATA SEQUENCE KEYEVIKNDV EHDXKADHIT YEGLNKEATE GYRITANQKS FSKEEIEALK DATA SEQUENCE DQKPLXDXPS DDHKVTSLKX KFANPIALSK KDIEDDAQAL VSSKIQDGEK DATA SEQUENCE YKLWKVDKSK KEIIFFQTYE GHYIYQKTDN PSNXIGQVVL HLNGKNEVVS DATA SEQUENCE YDQTTLETFK QIQKESLITE XDAVELLYYQ NQLKEYSTVK SCKFGYVAQY DATA SEQUENCE PLTSTQVLAP VWRITVEYEX XXXXXXXTVQ EYFTVNALES TILDT 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 34 K HA 0.000 nan 4.320 nan 0.000 0.191 34 K C 0.000 176.463 176.600 -0.229 0.000 0.988 34 K CA 0.000 56.152 56.287 -0.225 0.000 0.838 34 K CB 0.000 32.076 32.500 -0.707 0.000 1.064 35 E N -0.918 119.177 120.200 -0.174 0.000 2.505 35 E HA 0.122 4.472 4.350 -0.000 0.000 0.212 35 E C 1.483 178.043 176.600 -0.066 0.000 0.825 35 E CA 1.320 57.667 56.400 -0.089 0.000 1.333 35 E CB -0.042 29.660 29.700 0.003 0.000 1.319 35 E HN 0.797 nan 8.360 nan 0.000 0.658 36 Y N 0.226 120.502 120.300 -0.041 0.000 2.241 36 Y HA -0.107 4.443 4.550 -0.000 0.000 0.286 36 Y C 1.943 177.814 175.900 -0.048 0.000 1.166 36 Y CA 1.476 59.546 58.100 -0.050 0.000 1.203 36 Y CB -0.622 37.810 38.460 -0.046 0.000 0.977 36 Y HN 0.071 nan 8.280 nan 0.000 0.529 37 E N 1.189 121.121 120.200 -0.446 0.000 2.051 37 E HA -0.093 4.257 4.350 -0.000 0.000 0.189 37 E C 2.115 178.617 176.600 -0.164 0.000 0.979 37 E CA 1.365 57.583 56.400 -0.303 0.000 0.803 37 E CB -0.436 29.013 29.700 -0.418 0.000 0.761 37 E HN 0.305 nan 8.360 nan 0.000 0.451 38 V N 1.156 120.974 119.914 -0.161 0.000 2.324 38 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 38 V C 2.233 178.287 176.094 -0.068 0.000 1.060 38 V CA 1.548 63.787 62.300 -0.102 0.000 1.042 38 V CB -0.476 31.293 31.823 -0.089 0.000 0.650 38 V HN 0.352 nan 8.190 nan 0.000 0.450 39 I N -0.590 119.946 120.570 -0.057 0.000 2.406 39 I HA -0.096 4.074 4.170 -0.000 0.000 0.249 39 I C 2.381 178.481 176.117 -0.030 0.000 1.122 39 I CA 1.300 62.577 61.300 -0.039 0.000 1.431 39 I CB -1.063 36.909 38.000 -0.046 0.000 1.087 39 I HN 0.345 nan 8.210 nan 0.000 0.424 40 K N 1.039 121.422 120.400 -0.029 0.000 2.057 40 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 40 K C 1.804 178.400 176.600 -0.008 0.000 1.049 40 K CA 1.516 57.792 56.287 -0.018 0.000 0.931 40 K CB -0.222 32.274 32.500 -0.006 0.000 0.714 40 K HN 0.410 nan 8.250 nan 0.000 0.440 41 N N 0.986 119.678 118.700 -0.014 0.000 2.409 41 N HA -0.142 4.598 4.740 -0.000 0.000 0.179 41 N C 0.770 176.306 175.510 0.043 0.000 1.032 41 N CA 1.122 54.181 53.050 0.015 0.000 0.898 41 N CB 0.064 38.549 38.487 -0.005 0.000 0.971 41 N HN 0.029 nan 8.380 nan 0.000 0.441 42 D N 1.058 121.463 120.400 0.008 0.000 2.097 42 D HA -0.074 4.566 4.640 -0.000 0.000 0.195 42 D C 2.157 178.512 176.300 0.092 0.000 0.989 42 D CA 0.805 54.818 54.000 0.021 0.000 0.827 42 D CB -0.305 40.498 40.800 0.004 0.000 0.966 42 D HN 0.055 nan 8.370 nan 0.000 0.456 43 V N 0.774 120.743 119.914 0.091 0.000 2.287 43 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 43 V C 2.397 178.554 176.094 0.105 0.000 1.053 43 V CA 1.774 64.162 62.300 0.146 0.000 1.027 43 V CB -0.461 31.437 31.823 0.124 0.000 0.646 43 V HN 0.112 nan 8.190 nan 0.000 0.447 44 E N -0.297 119.943 120.200 0.066 0.000 2.065 44 E HA -0.271 4.079 4.350 -0.000 0.000 0.201 44 E C 2.090 178.718 176.600 0.048 0.000 1.016 44 E CA 2.147 58.569 56.400 0.036 0.000 0.818 44 E CB -0.314 29.407 29.700 0.035 0.000 0.749 44 E HN 0.751 nan 8.360 nan 0.000 0.453 45 H N 0.363 119.424 119.070 -0.016 0.000 2.293 45 H HA -0.040 4.516 4.556 -0.000 0.000 0.300 45 H C 0.400 175.706 175.328 -0.037 0.000 1.082 45 H CA 1.484 57.516 56.048 -0.026 0.000 1.308 45 H CB -0.346 29.407 29.762 -0.016 0.000 1.375 45 H HN 0.162 nan 8.280 nan 0.000 0.495 49 A N 1.013 123.693 122.820 -0.234 0.000 2.024 49 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 49 A C 0.702 178.218 177.584 -0.114 0.000 1.164 49 A CA 2.339 54.286 52.037 -0.150 0.000 0.643 49 A CB -0.459 18.524 19.000 -0.028 0.000 0.806 49 A HN 0.372 nan 8.150 nan 0.000 0.451 50 D N -1.006 119.297 120.400 -0.162 0.000 2.342 50 D HA 0.124 4.764 4.640 -0.000 0.000 0.221 50 D C -0.364 175.779 176.300 -0.261 0.000 1.101 50 D CA -0.047 53.864 54.000 -0.147 0.000 0.837 50 D CB -0.362 40.394 40.800 -0.073 0.000 0.938 50 D HN 0.516 nan 8.370 nan 0.000 0.508 51 H N 0.227 119.056 119.070 -0.401 0.000 2.496 51 H HA -0.183 4.373 4.556 0.000 0.000 0.323 51 H C -0.206 174.896 175.328 -0.377 0.000 1.054 51 H CA 0.440 56.234 56.048 -0.423 0.000 1.095 51 H CB -1.433 27.971 29.762 -0.596 0.000 1.595 51 H HN 0.325 nan 8.280 nan 0.000 0.388 52 I N 1.642 122.025 120.570 -0.311 0.000 2.354 52 I HA 0.151 4.321 4.170 -0.000 0.000 0.292 52 I C 0.749 176.574 176.117 -0.486 0.000 0.989 52 I CA -0.361 60.760 61.300 -0.299 0.000 1.188 52 I CB 1.957 39.783 38.000 -0.290 0.000 1.342 52 I HN 0.050 nan 8.210 nan 0.000 0.457 53 T N 5.530 119.861 114.554 -0.372 0.000 2.867 53 T HA 0.513 4.863 4.350 -0.000 0.000 0.282 53 T C -0.918 173.559 174.700 -0.372 0.000 1.000 53 T CA -0.309 61.513 62.100 -0.463 0.000 1.042 53 T CB 0.696 69.441 68.868 -0.205 0.000 0.973 53 T HN 0.289 nan 8.240 nan 0.000 0.465 54 Y N -0.060 120.208 120.300 -0.054 0.000 2.338 54 Y HA 0.493 5.043 4.550 0.000 0.000 0.328 54 Y C 0.156 176.033 175.900 -0.038 0.000 0.965 54 Y CA -1.312 56.757 58.100 -0.051 0.000 1.208 54 Y CB 0.441 38.857 38.460 -0.072 0.000 1.132 54 Y HN 0.508 nan 8.280 nan 0.000 0.469 55 E N 3.010 123.274 120.200 0.106 0.000 2.003 55 E HA 0.228 4.578 4.350 -0.000 0.000 0.279 55 E C 0.609 177.244 176.600 0.058 0.000 1.132 55 E CA -0.212 56.227 56.400 0.065 0.000 0.888 55 E CB 0.581 30.309 29.700 0.047 0.000 1.056 55 E HN 1.085 nan 8.360 nan 0.000 0.399 56 G N 4.501 113.334 108.800 0.055 0.000 2.424 56 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.290 56 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.290 56 G C 0.174 175.077 174.900 0.003 0.000 0.912 56 G CA 0.296 45.413 45.100 0.028 0.000 1.142 56 G HN 0.435 nan 8.290 nan 0.000 0.501 57 L N 0.003 121.214 121.223 -0.020 0.000 2.350 57 L HA 0.265 4.605 4.340 -0.000 0.000 0.275 57 L C 1.028 177.840 176.870 -0.098 0.000 1.099 57 L CA -1.093 53.703 54.840 -0.074 0.000 0.808 57 L CB 0.778 42.769 42.059 -0.114 0.000 1.149 57 L HN 0.188 nan 8.230 nan 0.000 0.442 58 N N 1.829 120.461 118.700 -0.113 0.000 2.412 58 N HA -0.046 4.694 4.740 -0.000 0.000 0.258 58 N C 0.302 175.744 175.510 -0.113 0.000 1.236 58 N CA 0.530 53.526 53.050 -0.090 0.000 0.882 58 N CB 0.937 39.384 38.487 -0.066 0.000 1.066 58 N HN 0.526 nan 8.380 nan 0.000 0.465 59 K N 1.197 121.550 120.400 -0.077 0.000 2.354 59 K HA 0.139 4.459 4.320 -0.000 0.000 0.194 59 K C -0.322 176.252 176.600 -0.043 0.000 1.038 59 K CA 0.143 56.386 56.287 -0.074 0.000 1.052 59 K CB 0.553 33.012 32.500 -0.069 0.000 0.861 59 K HN 0.479 nan 8.250 nan 0.000 0.535 60 E N 1.516 121.700 120.200 -0.026 0.000 2.167 60 E HA 0.233 4.583 4.350 -0.000 0.000 0.284 60 E C -0.473 176.132 176.600 0.008 0.000 1.016 60 E CA -0.246 56.149 56.400 -0.008 0.000 0.817 60 E CB 1.444 31.141 29.700 -0.004 0.000 1.080 60 E HN 0.170 nan 8.360 nan 0.000 0.397 61 A N 3.293 126.119 122.820 0.011 0.000 2.483 61 A HA 0.344 4.664 4.320 -0.000 0.000 0.238 61 A C 0.574 178.167 177.584 0.015 0.000 1.070 61 A CA -0.032 52.020 52.037 0.025 0.000 0.770 61 A CB 0.118 19.125 19.000 0.012 0.000 1.008 61 A HN 0.642 nan 8.150 nan 0.000 0.497 62 T N -0.477 114.087 114.554 0.018 0.000 2.916 62 T HA 0.673 5.023 4.350 -0.000 0.000 0.292 62 T C -0.514 174.157 174.700 -0.049 0.000 1.064 62 T CA -0.951 61.134 62.100 -0.025 0.000 1.011 62 T CB 1.414 70.247 68.868 -0.057 0.000 1.152 62 T HN 0.590 nan 8.240 nan 0.000 0.510 63 E N -0.299 119.851 120.200 -0.083 0.000 2.280 63 E HA 0.694 5.044 4.350 -0.000 0.000 0.264 63 E C 0.030 176.525 176.600 -0.176 0.000 1.064 63 E CA -0.560 55.760 56.400 -0.134 0.000 0.900 63 E CB 1.639 31.241 29.700 -0.163 0.000 1.123 63 E HN 1.058 nan 8.360 nan 0.000 0.418 64 G N 0.336 108.986 108.800 -0.250 0.000 2.632 64 G HA2 0.484 4.444 3.960 -0.000 0.000 0.292 64 G HA3 0.484 4.444 3.960 -0.000 0.000 0.292 64 G C -1.883 172.861 174.900 -0.259 0.000 1.465 64 G CA -0.646 44.345 45.100 -0.181 0.000 0.824 64 G HN 0.285 nan 8.290 nan 0.000 0.509 65 Y N -0.200 120.180 120.300 0.133 0.000 2.487 65 Y HA 0.684 5.234 4.550 -0.000 0.000 0.337 65 Y C 0.798 176.758 175.900 0.101 0.000 1.076 65 Y CA -0.842 57.324 58.100 0.109 0.000 1.115 65 Y CB 2.053 40.589 38.460 0.127 0.000 1.235 65 Y HN 0.461 nan 8.280 nan 0.000 0.468 66 R N 2.824 123.456 120.500 0.220 0.000 2.254 66 R HA 0.477 4.817 4.340 -0.000 0.000 0.318 66 R C -1.390 174.958 176.300 0.080 0.000 1.031 66 R CA -0.468 55.702 56.100 0.118 0.000 0.905 66 R CB 0.343 30.679 30.300 0.059 0.000 1.050 66 R HN 0.532 nan 8.270 nan 0.000 0.456 67 I N 2.996 123.562 120.570 -0.007 0.000 2.562 67 I HA 0.303 4.473 4.170 -0.000 0.000 0.301 67 I C 0.614 176.633 176.117 -0.163 0.000 1.003 67 I CA -0.697 60.528 61.300 -0.125 0.000 1.127 67 I CB 1.382 39.179 38.000 -0.338 0.000 1.304 67 I HN 0.650 nan 8.210 nan 0.000 0.446 68 T N 1.394 115.844 114.554 -0.173 0.000 2.918 68 T HA 0.947 5.297 4.350 -0.000 0.000 0.286 68 T C -0.430 174.069 174.700 -0.335 0.000 1.026 68 T CA -0.597 61.371 62.100 -0.221 0.000 1.031 68 T CB 2.326 71.105 68.868 -0.148 0.000 1.046 68 T HN 0.936 nan 8.240 nan 0.000 0.479 69 A N 2.034 124.599 122.820 -0.424 0.000 2.564 69 A HA 0.844 5.164 4.320 -0.000 0.000 0.288 69 A C -1.115 176.241 177.584 -0.380 0.000 1.164 69 A CA -1.104 50.567 52.037 -0.611 0.000 0.712 69 A CB 1.300 19.617 19.000 -1.140 0.000 1.303 69 A HN 0.777 nan 8.150 nan 0.000 0.418 70 N N 0.529 119.022 118.700 -0.344 0.000 2.361 70 N HA 0.508 5.248 4.740 -0.000 0.000 0.302 70 N C -0.877 174.519 175.510 -0.190 0.000 1.074 70 N CA -0.430 52.491 53.050 -0.214 0.000 0.850 70 N CB 1.552 39.943 38.487 -0.160 0.000 1.228 70 N HN 0.620 nan 8.380 nan 0.000 0.491 71 Q N 1.242 120.961 119.800 -0.134 0.000 2.286 71 Q HA 0.085 4.425 4.340 -0.000 0.000 0.265 71 Q C -0.617 175.314 176.000 -0.115 0.000 1.080 71 Q CA -0.204 55.542 55.803 -0.095 0.000 0.906 71 Q CB 0.299 29.004 28.738 -0.054 0.000 1.227 71 Q HN 0.272 nan 8.270 nan 0.000 0.409 72 K N 2.046 122.356 120.400 -0.150 0.000 2.484 72 K HA 0.056 4.376 4.320 -0.000 0.000 0.280 72 K C -0.780 175.612 176.600 -0.346 0.000 1.013 72 K CA 0.367 56.469 56.287 -0.309 0.000 1.029 72 K CB 0.458 32.669 32.500 -0.481 0.000 0.902 72 K HN 0.447 nan 8.250 nan 0.000 0.481 73 S N 4.955 120.465 115.700 -0.318 0.000 2.438 73 S HA 0.442 4.912 4.470 -0.000 0.000 0.316 73 S C -1.064 173.399 174.600 -0.228 0.000 1.084 73 S CA -0.824 57.264 58.200 -0.187 0.000 1.107 73 S CB -0.087 63.053 63.200 -0.100 0.000 0.981 73 S HN 0.423 nan 8.310 nan 0.000 0.466 74 F N 3.893 123.833 119.950 -0.016 0.000 2.420 74 F HA 0.329 4.856 4.527 0.000 0.000 0.352 74 F C 1.332 177.125 175.800 -0.011 0.000 1.108 74 F CA -0.368 57.630 58.000 -0.003 0.000 1.162 74 F CB 1.094 40.098 39.000 0.006 0.000 1.118 74 F HN 0.597 nan 8.300 nan 0.000 0.510 75 S N 2.376 118.160 115.700 0.140 0.000 2.652 75 S HA 0.277 4.747 4.470 -0.000 0.000 0.270 75 S C 1.172 175.823 174.600 0.085 0.000 1.243 75 S CA -0.922 57.326 58.200 0.080 0.000 0.999 75 S CB 1.495 64.720 63.200 0.042 0.000 0.973 75 S HN 0.762 nan 8.310 nan 0.000 0.544 76 K N 0.776 121.209 120.400 0.054 0.000 2.113 76 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 76 K C 1.886 178.511 176.600 0.042 0.000 1.047 76 K CA 1.991 58.303 56.287 0.043 0.000 0.928 76 K CB -0.232 32.286 32.500 0.030 0.000 0.716 76 K HN 0.792 nan 8.250 nan 0.000 0.446 77 E N -0.140 120.085 120.200 0.041 0.000 2.107 77 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 77 E C 1.867 178.498 176.600 0.052 0.000 0.982 77 E CA 1.053 57.476 56.400 0.038 0.000 0.809 77 E CB 0.110 29.828 29.700 0.030 0.000 0.756 77 E HN 0.362 nan 8.360 nan 0.000 0.459 78 E N 0.790 121.036 120.200 0.075 0.000 2.028 78 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 78 E C 2.119 178.781 176.600 0.104 0.000 0.988 78 E CA 0.812 57.277 56.400 0.108 0.000 0.799 78 E CB -0.045 29.757 29.700 0.170 0.000 0.755 78 E HN 0.208 nan 8.360 nan 0.000 0.447 79 I N 1.770 122.397 120.570 0.094 0.000 2.118 79 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 79 I C 2.563 178.693 176.117 0.022 0.000 1.070 79 I CA 1.668 62.993 61.300 0.041 0.000 1.327 79 I CB -0.493 37.516 38.000 0.015 0.000 1.034 79 I HN 0.225 nan 8.210 nan 0.000 0.405 80 E N 1.547 121.762 120.200 0.024 0.000 2.511 80 E HA -0.039 4.311 4.350 -0.000 0.000 0.196 80 E C 1.715 178.330 176.600 0.025 0.000 1.066 80 E CA 0.761 57.170 56.400 0.016 0.000 0.871 80 E CB 0.023 29.731 29.700 0.014 0.000 0.863 80 E HN 0.470 nan 8.360 nan 0.000 0.520 81 A N 1.186 124.027 122.820 0.036 0.000 2.208 81 A HA 0.158 4.478 4.320 -0.000 0.000 0.209 81 A C 1.184 178.795 177.584 0.045 0.000 1.161 81 A CA -0.156 51.904 52.037 0.039 0.000 0.782 81 A CB -0.182 18.845 19.000 0.044 0.000 0.816 81 A HN 0.235 nan 8.150 nan 0.000 0.477 82 L N 1.511 122.761 121.223 0.045 0.000 2.401 82 L HA 0.111 4.451 4.340 -0.000 0.000 0.283 82 L C 0.620 177.521 176.870 0.051 0.000 1.151 82 L CA -0.223 54.649 54.840 0.055 0.000 0.942 82 L CB 0.188 42.277 42.059 0.049 0.000 1.283 82 L HN 0.243 nan 8.230 nan 0.000 0.442 83 K N 4.092 124.528 120.400 0.059 0.000 2.448 83 K HA -0.034 4.286 4.320 -0.000 0.000 0.278 83 K C 0.013 176.663 176.600 0.082 0.000 1.009 83 K CA -0.074 56.247 56.287 0.057 0.000 0.995 83 K CB 0.411 32.941 32.500 0.050 0.000 0.917 83 K HN 0.552 nan 8.250 nan 0.000 0.481 84 D N 2.611 123.052 120.400 0.069 0.000 2.800 84 D HA -0.182 4.458 4.640 -0.000 0.000 0.232 84 D C -0.956 175.413 176.300 0.114 0.000 1.137 84 D CA 1.102 55.156 54.000 0.090 0.000 0.718 84 D CB -0.723 40.141 40.800 0.107 0.000 1.084 84 D HN 0.623 nan 8.370 nan 0.000 0.432 85 Q N -0.412 119.412 119.800 0.041 0.000 2.305 85 Q HA 0.459 4.799 4.340 -0.000 0.000 0.271 85 Q C -0.422 175.526 176.000 -0.086 0.000 1.046 85 Q CA -0.890 54.880 55.803 -0.056 0.000 0.798 85 Q CB 2.637 31.305 28.738 -0.118 0.000 1.286 85 Q HN -0.159 nan 8.270 nan 0.000 0.435 86 K N 2.546 122.872 120.400 -0.124 0.000 2.292 86 K HA 0.505 4.825 4.320 -0.000 0.000 0.257 86 K C -2.568 173.937 176.600 -0.159 0.000 0.940 86 K CA -2.051 54.171 56.287 -0.108 0.000 0.811 86 K CB 1.867 34.325 32.500 -0.070 0.000 1.120 86 K HN 0.427 nan 8.250 nan 0.000 0.428 87 P HA 0.260 nan 4.420 nan 0.000 0.276 87 P C -0.312 176.906 177.300 -0.136 0.000 1.230 87 P CA -0.297 62.708 63.100 -0.159 0.000 0.776 87 P CB 0.893 32.524 31.700 -0.115 0.000 0.888 93 S N -0.129 115.620 115.700 0.082 0.000 2.810 93 S HA 0.495 4.965 4.470 -0.000 0.000 0.315 93 S C 0.495 175.124 174.600 0.049 0.000 1.138 93 S CA -0.362 57.879 58.200 0.069 0.000 0.889 93 S CB 1.743 64.997 63.200 0.090 0.000 1.236 93 S HN 0.275 nan 8.310 nan 0.000 0.548 94 D N 0.910 121.333 120.400 0.039 0.000 2.133 94 D HA -0.093 4.547 4.640 -0.000 0.000 0.195 94 D C 1.122 177.443 176.300 0.034 0.000 0.997 94 D CA 1.779 55.797 54.000 0.029 0.000 0.840 94 D CB -0.084 40.730 40.800 0.023 0.000 0.947 94 D HN 0.610 nan 8.370 nan 0.000 0.452 95 D N -1.244 119.188 120.400 0.053 0.000 2.468 95 D HA -0.072 4.568 4.640 -0.000 0.000 0.243 95 D C 0.225 176.581 176.300 0.092 0.000 0.994 95 D CA 0.150 54.187 54.000 0.062 0.000 0.932 95 D CB 0.044 40.882 40.800 0.063 0.000 1.078 95 D HN 0.144 nan 8.370 nan 0.000 0.473 96 H N 1.367 120.443 119.070 0.010 0.000 2.899 96 H HA 0.219 4.775 4.556 -0.000 0.000 0.303 96 H C -0.519 174.822 175.328 0.022 0.000 1.042 96 H CA 0.366 56.423 56.048 0.015 0.000 1.479 96 H CB 0.267 30.036 29.762 0.012 0.000 1.493 96 H HN -0.199 nan 8.280 nan 0.000 0.534 97 K N 3.485 123.685 120.400 -0.333 0.000 2.123 97 K HA 0.437 4.757 4.320 -0.000 0.000 0.259 97 K C -0.955 175.363 176.600 -0.470 0.000 0.960 97 K CA -1.053 55.066 56.287 -0.281 0.000 0.872 97 K CB 2.010 34.429 32.500 -0.135 0.000 1.079 97 K HN 0.281 nan 8.250 nan 0.000 0.440 98 V N 2.498 122.293 119.914 -0.199 0.000 2.328 98 V HA 0.122 4.242 4.120 -0.000 0.000 0.278 98 V C 0.815 177.000 176.094 0.151 0.000 1.021 98 V CA -0.375 61.882 62.300 -0.072 0.000 0.838 98 V CB 1.013 32.852 31.823 0.028 0.000 0.999 98 V HN 1.066 nan 8.190 nan 0.000 0.447 99 T N -0.398 114.235 114.554 0.132 0.000 3.044 99 T HA 0.196 4.546 4.350 -0.000 0.000 0.260 99 T C 0.610 175.488 174.700 0.297 0.000 1.019 99 T CA 0.002 62.248 62.100 0.243 0.000 0.921 99 T CB 0.441 69.369 68.868 0.100 0.000 1.053 99 T HN 0.425 nan 8.240 nan 0.000 0.533 100 S N 1.022 116.814 115.700 0.153 0.000 2.774 100 S HA 0.611 5.081 4.470 -0.000 0.000 0.297 100 S C -0.656 173.895 174.600 -0.083 0.000 1.143 100 S CA -0.751 57.490 58.200 0.068 0.000 1.090 100 S CB 0.352 63.595 63.200 0.072 0.000 1.019 100 S HN 0.436 nan 8.310 nan 0.000 0.482 101 L N 4.464 125.526 121.223 -0.268 0.000 2.331 101 L HA 0.507 4.847 4.340 -0.000 0.000 0.278 101 L C 0.335 177.060 176.870 -0.243 0.000 1.106 101 L CA -0.135 54.483 54.840 -0.371 0.000 0.824 101 L CB 1.039 42.738 42.059 -0.601 0.000 1.142 101 L HN 0.528 nan 8.230 nan 0.000 0.443 105 F N 2.613 122.553 119.950 -0.017 0.000 2.412 105 F HA 0.214 4.741 4.527 -0.000 0.000 0.348 105 F C 1.709 177.512 175.800 0.004 0.000 1.102 105 F CA 0.497 58.506 58.000 0.016 0.000 1.196 105 F CB 1.406 40.434 39.000 0.047 0.000 1.144 105 F HN 0.839 nan 8.300 nan 0.000 0.541 106 A N 3.204 126.148 122.820 0.206 0.000 1.929 106 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 106 A C 0.674 178.317 177.584 0.099 0.000 1.211 106 A CA 1.772 53.877 52.037 0.113 0.000 0.657 106 A CB -0.478 18.579 19.000 0.095 0.000 0.827 106 A HN 0.733 nan 8.150 nan 0.000 0.462 107 N N -0.904 117.864 118.700 0.114 0.000 2.260 107 N HA 0.401 5.141 4.740 -0.000 0.000 0.293 107 N C -3.274 172.275 175.510 0.066 0.000 1.058 107 N CA -1.301 51.790 53.050 0.069 0.000 0.824 107 N CB 1.629 40.134 38.487 0.031 0.000 1.551 107 N HN 0.039 nan 8.380 nan 0.000 0.475 108 P HA 0.178 nan 4.420 nan 0.000 0.266 108 P C -0.287 176.984 177.300 -0.049 0.000 1.195 108 P CA 0.147 63.269 63.100 0.037 0.000 0.768 108 P CB 0.850 32.580 31.700 0.050 0.000 0.838 109 I N 1.895 122.384 120.570 -0.135 0.000 2.297 109 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 109 I C 0.992 177.053 176.117 -0.094 0.000 1.033 109 I CA -0.916 60.281 61.300 -0.170 0.000 1.253 109 I CB 1.011 38.813 38.000 -0.330 0.000 1.396 109 I HN 0.335 nan 8.210 nan 0.000 0.476 110 A N 7.982 130.766 122.820 -0.060 0.000 2.531 110 A HA 0.471 4.791 4.320 -0.000 0.000 0.236 110 A C -0.280 177.284 177.584 -0.034 0.000 1.062 110 A CA 0.232 52.248 52.037 -0.034 0.000 0.760 110 A CB 0.206 19.191 19.000 -0.025 0.000 0.995 110 A HN 0.729 nan 8.150 nan 0.000 0.501 111 L N 1.736 122.948 121.223 -0.017 0.000 2.346 111 L HA 0.405 4.745 4.340 -0.000 0.000 0.274 111 L C 0.830 177.697 176.870 -0.006 0.000 1.007 111 L CA -0.637 54.197 54.840 -0.010 0.000 0.818 111 L CB 1.959 44.020 42.059 0.003 0.000 1.284 111 L HN 0.799 nan 8.230 nan 0.000 0.424 112 S N 1.188 116.885 115.700 -0.005 0.000 2.558 112 S HA 0.004 4.474 4.470 -0.000 0.000 0.287 112 S C 1.127 175.725 174.600 -0.003 0.000 1.321 112 S CA -0.080 58.118 58.200 -0.004 0.000 1.048 112 S CB 0.569 63.767 63.200 -0.003 0.000 0.844 112 S HN 0.662 nan 8.310 nan 0.000 0.512 113 K N 3.867 124.265 120.400 -0.003 0.000 1.973 113 K HA -0.093 4.227 4.320 -0.000 0.000 0.212 113 K C 1.872 178.469 176.600 -0.005 0.000 1.047 113 K CA 1.384 57.669 56.287 -0.004 0.000 0.937 113 K CB -0.227 32.271 32.500 -0.004 0.000 0.721 113 K HN 0.613 nan 8.250 nan 0.000 0.440 114 K N 0.329 120.726 120.400 -0.005 0.000 2.262 114 K HA -0.000 4.320 4.320 -0.000 0.000 0.200 114 K C 0.699 177.295 176.600 -0.005 0.000 1.049 114 K CA 0.574 56.857 56.287 -0.006 0.000 0.979 114 K CB 0.249 32.746 32.500 -0.005 0.000 0.773 114 K HN 0.074 nan 8.250 nan 0.000 0.474 115 D N 1.164 121.562 120.400 -0.003 0.000 3.035 115 D HA 0.151 4.791 4.640 -0.000 0.000 0.290 115 D C 0.738 177.039 176.300 0.002 0.000 1.360 115 D CA -0.072 53.928 54.000 -0.001 0.000 0.862 115 D CB 0.187 40.987 40.800 0.001 0.000 1.078 115 D HN 0.095 nan 8.370 nan 0.000 0.487 116 I N 0.016 120.585 120.570 -0.001 0.000 2.353 116 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 116 I C 1.726 177.852 176.117 0.014 0.000 1.119 116 I CA 1.092 62.395 61.300 0.004 0.000 1.417 116 I CB 0.474 38.472 38.000 -0.004 0.000 1.078 116 I HN 0.006 nan 8.210 nan 0.000 0.421 117 E N 0.380 120.581 120.200 0.001 0.000 2.152 117 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 117 E C 1.569 178.193 176.600 0.040 0.000 0.983 117 E CA 1.119 57.519 56.400 -0.001 0.000 0.818 117 E CB 0.040 29.722 29.700 -0.030 0.000 0.758 117 E HN 0.478 nan 8.360 nan 0.000 0.467 118 D N 0.854 121.273 120.400 0.033 0.000 2.084 118 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 118 D C 1.437 177.766 176.300 0.049 0.000 0.985 118 D CA 1.046 55.071 54.000 0.041 0.000 0.826 118 D CB -0.254 40.560 40.800 0.023 0.000 0.978 118 D HN 0.067 nan 8.370 nan 0.000 0.456 119 D N 0.419 120.840 120.400 0.035 0.000 2.144 119 D HA -0.083 4.557 4.640 -0.000 0.000 0.199 119 D C 1.924 178.251 176.300 0.045 0.000 0.984 119 D CA 1.184 55.199 54.000 0.025 0.000 0.834 119 D CB -0.325 40.480 40.800 0.009 0.000 0.955 119 D HN 0.147 nan 8.370 nan 0.000 0.465 120 A N 0.737 123.617 122.820 0.100 0.000 1.877 120 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 120 A C 2.109 179.828 177.584 0.224 0.000 1.186 120 A CA 1.242 53.399 52.037 0.200 0.000 0.620 120 A CB -0.427 18.768 19.000 0.325 0.000 0.822 120 A HN 0.080 nan 8.150 nan 0.000 0.443 121 Q N -0.517 119.437 119.800 0.257 0.000 2.061 121 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 121 Q C 2.488 178.512 176.000 0.040 0.000 0.984 121 Q CA 1.711 57.634 55.803 0.200 0.000 0.846 121 Q CB -0.719 28.130 28.738 0.184 0.000 0.902 121 Q HN 0.658 nan 8.270 nan 0.000 0.421 122 A N 1.107 123.945 122.820 0.030 0.000 1.908 122 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 122 A C 2.102 179.660 177.584 -0.044 0.000 1.181 122 A CA 1.486 53.518 52.037 -0.007 0.000 0.627 122 A CB -0.658 18.339 19.000 -0.005 0.000 0.818 122 A HN 0.344 nan 8.150 nan 0.000 0.445 123 L N 0.225 121.412 121.223 -0.061 0.000 1.976 123 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 123 L C 2.374 179.157 176.870 -0.145 0.000 1.071 123 L CA 2.287 57.062 54.840 -0.108 0.000 0.746 123 L CB -1.110 40.877 42.059 -0.119 0.000 0.890 123 L HN 0.154 nan 8.230 nan 0.000 0.432 124 V N -0.369 119.407 119.914 -0.229 0.000 2.287 124 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 124 V C 2.673 178.640 176.094 -0.212 0.000 1.053 124 V CA 1.983 64.068 62.300 -0.360 0.000 1.027 124 V CB -1.077 30.347 31.823 -0.664 0.000 0.646 124 V HN 0.544 nan 8.190 nan 0.000 0.447 125 S N 0.645 116.272 115.700 -0.122 0.000 2.370 125 S HA -0.174 4.296 4.470 -0.000 0.000 0.226 125 S C 2.098 176.671 174.600 -0.045 0.000 1.033 125 S CA 1.850 60.017 58.200 -0.055 0.000 1.011 125 S CB -0.268 62.918 63.200 -0.024 0.000 0.852 125 S HN 0.840 nan 8.310 nan 0.000 0.457 126 S N -0.007 115.664 115.700 -0.049 0.000 2.503 126 S HA 0.280 4.750 4.470 -0.000 0.000 0.215 126 S C 1.356 175.945 174.600 -0.018 0.000 1.003 126 S CA -0.055 58.128 58.200 -0.029 0.000 0.910 126 S CB 0.107 63.291 63.200 -0.027 0.000 0.790 126 S HN 0.325 nan 8.310 nan 0.000 0.514 127 K N -0.032 120.349 120.400 -0.031 0.000 2.435 127 K HA 0.444 4.764 4.320 -0.000 0.000 0.199 127 K C -0.103 176.494 176.600 -0.006 0.000 1.153 127 K CA 0.051 56.352 56.287 0.025 0.000 0.974 127 K CB 0.565 33.118 32.500 0.089 0.000 0.997 127 K HN 0.319 nan 8.250 nan 0.000 0.547 128 I N 1.801 122.289 120.570 -0.135 0.000 2.488 128 I HA 0.103 4.273 4.170 -0.000 0.000 0.299 128 I C 0.264 176.330 176.117 -0.084 0.000 0.984 128 I CA -0.709 60.447 61.300 -0.240 0.000 1.250 128 I CB 1.499 39.157 38.000 -0.570 0.000 1.389 128 I HN 0.086 nan 8.210 nan 0.000 0.488 129 Q N 4.614 124.413 119.800 -0.001 0.000 2.286 129 Q HA -0.069 4.271 4.340 -0.000 0.000 0.290 129 Q C -0.202 175.880 176.000 0.136 0.000 1.049 129 Q CA 0.444 56.305 55.803 0.097 0.000 0.923 129 Q CB 0.332 29.186 28.738 0.194 0.000 1.183 129 Q HN 0.559 nan 8.270 nan 0.000 0.383 130 D N 2.159 122.636 120.400 0.129 0.000 2.911 130 D HA -0.217 4.423 4.640 -0.000 0.000 0.227 130 D C 0.781 177.227 176.300 0.244 0.000 1.164 130 D CA 0.881 54.979 54.000 0.163 0.000 0.782 130 D CB -1.179 39.743 40.800 0.203 0.000 1.094 130 D HN 0.882 nan 8.370 nan 0.000 0.425 131 G N 1.424 110.304 108.800 0.134 0.000 2.450 131 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.220 131 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.220 131 G C 1.486 176.477 174.900 0.152 0.000 1.130 131 G CA 1.223 46.383 45.100 0.100 0.000 0.760 131 G HN 0.535 nan 8.290 nan 0.000 0.557 132 E N 1.413 121.660 120.200 0.077 0.000 2.171 132 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 132 E C 1.638 178.255 176.600 0.028 0.000 0.997 132 E CA 1.198 57.619 56.400 0.035 0.000 0.810 132 E CB -0.440 29.258 29.700 -0.003 0.000 0.738 132 E HN 0.424 nan 8.360 nan 0.000 0.467 133 K N -0.209 120.207 120.400 0.027 0.000 2.458 133 K HA 0.090 4.410 4.320 -0.000 0.000 0.194 133 K C -0.338 176.132 176.600 -0.216 0.000 1.024 133 K CA 0.019 56.222 56.287 -0.140 0.000 1.108 133 K CB 0.063 32.422 32.500 -0.235 0.000 0.846 133 K HN 0.127 nan 8.250 nan 0.000 0.518 134 Y N 0.905 121.222 120.300 0.029 0.000 2.429 134 Y HA 0.325 4.875 4.550 0.000 0.000 0.342 134 Y C -0.030 175.996 175.900 0.210 0.000 1.004 134 Y CA -0.987 57.190 58.100 0.127 0.000 1.075 134 Y CB 1.652 40.172 38.460 0.101 0.000 1.214 134 Y HN -0.245 nan 8.280 nan 0.000 0.455 135 K N 2.314 122.970 120.400 0.427 0.000 2.318 135 K HA 0.561 4.881 4.320 -0.000 0.000 0.249 135 K C -1.667 175.162 176.600 0.381 0.000 0.942 135 K CA -1.017 55.465 56.287 0.325 0.000 0.808 135 K CB 1.463 33.962 32.500 -0.002 0.000 1.189 135 K HN 0.590 nan 8.250 nan 0.000 0.428 136 L N 5.100 126.393 121.223 0.118 0.000 2.360 136 L HA 0.120 4.460 4.340 -0.000 0.000 0.276 136 L C 0.235 177.102 176.870 -0.006 0.000 1.121 136 L CA 0.432 55.056 54.840 -0.360 0.000 0.845 136 L CB 0.452 42.237 42.059 -0.457 0.000 1.143 136 L HN 0.908 nan 8.230 nan 0.000 0.452 137 W N 5.328 126.367 121.300 -0.434 0.000 2.780 137 W HA 0.171 4.831 4.660 0.000 0.000 0.272 137 W C 0.055 176.340 176.519 -0.391 0.000 1.116 137 W CA -0.210 56.836 57.345 -0.499 0.000 1.600 137 W CB 0.632 29.417 29.460 -1.126 0.000 1.086 137 W HN 0.538 nan 8.180 nan 0.000 0.584 138 K N 1.150 121.300 120.400 -0.417 0.000 2.550 138 K HA 0.274 4.594 4.320 -0.000 0.000 0.252 138 K C -1.747 174.695 176.600 -0.264 0.000 0.943 138 K CA -0.418 55.618 56.287 -0.419 0.000 0.806 138 K CB 2.323 34.587 32.500 -0.393 0.000 1.289 138 K HN -0.265 nan 8.250 nan 0.000 0.435 139 V N 3.640 123.422 119.914 -0.220 0.000 2.320 139 V HA 0.145 4.265 4.120 -0.000 0.000 0.265 139 V C -0.363 175.667 176.094 -0.107 0.000 1.048 139 V CA -0.542 61.673 62.300 -0.141 0.000 0.865 139 V CB 0.917 32.671 31.823 -0.116 0.000 1.043 139 V HN 0.663 nan 8.190 nan 0.000 0.474 140 D N 4.556 124.910 120.400 -0.077 0.000 2.456 140 D HA 0.222 4.862 4.640 -0.000 0.000 0.219 140 D C 1.061 177.345 176.300 -0.025 0.000 1.126 140 D CA -0.234 53.736 54.000 -0.050 0.000 0.890 140 D CB 1.139 41.921 40.800 -0.030 0.000 1.025 140 D HN 0.442 nan 8.370 nan 0.000 0.511 141 K N 1.014 121.399 120.400 -0.026 0.000 2.097 141 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 141 K C 2.042 178.642 176.600 0.001 0.000 1.050 141 K CA 1.038 57.318 56.287 -0.011 0.000 0.938 141 K CB 0.091 32.581 32.500 -0.015 0.000 0.718 141 K HN 0.353 nan 8.250 nan 0.000 0.442 142 S N 2.041 117.741 115.700 -0.000 0.000 2.359 142 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 142 S C 1.688 176.300 174.600 0.021 0.000 1.035 142 S CA 1.227 59.432 58.200 0.009 0.000 1.018 142 S CB -0.303 62.901 63.200 0.006 0.000 0.876 142 S HN 0.259 nan 8.310 nan 0.000 0.448 143 K N 1.166 121.581 120.400 0.025 0.000 2.487 143 K HA 0.204 4.524 4.320 -0.000 0.000 0.192 143 K C -0.231 176.404 176.600 0.059 0.000 1.027 143 K CA -0.023 56.291 56.287 0.046 0.000 1.054 143 K CB -0.070 32.459 32.500 0.050 0.000 0.824 143 K HN 0.243 nan 8.250 nan 0.000 0.510 144 K N 1.871 122.295 120.400 0.041 0.000 3.257 144 K HA -0.214 4.106 4.320 -0.000 0.000 0.270 144 K C -0.767 175.865 176.600 0.052 0.000 0.984 144 K CA 1.117 57.433 56.287 0.049 0.000 0.739 144 K CB -1.714 30.825 32.500 0.065 0.000 1.351 144 K HN 0.610 nan 8.250 nan 0.000 0.463 145 E N -0.360 119.847 120.200 0.011 0.000 2.433 145 E HA 0.672 5.022 4.350 -0.000 0.000 0.278 145 E C -0.713 175.869 176.600 -0.032 0.000 0.976 145 E CA -1.167 55.210 56.400 -0.039 0.000 0.793 145 E CB 1.780 31.413 29.700 -0.112 0.000 1.311 145 E HN 0.132 nan 8.360 nan 0.000 0.460 146 I N 1.585 122.147 120.570 -0.014 0.000 2.509 146 I HA 0.428 4.598 4.170 -0.000 0.000 0.293 146 I C -0.575 175.562 176.117 0.034 0.000 1.020 146 I CA -1.073 60.220 61.300 -0.012 0.000 1.088 146 I CB 1.724 39.760 38.000 0.061 0.000 1.267 146 I HN 0.436 nan 8.210 nan 0.000 0.430 147 I N 5.571 126.092 120.570 -0.081 0.000 2.389 147 I HA 0.390 4.560 4.170 -0.000 0.000 0.288 147 I C -1.109 174.938 176.117 -0.116 0.000 0.999 147 I CA -0.405 60.894 61.300 -0.001 0.000 1.129 147 I CB 1.334 39.330 38.000 -0.006 0.000 1.288 147 I HN 0.305 nan 8.210 nan 0.000 0.444 148 F N 5.478 125.450 119.950 0.036 0.000 2.458 148 F HA 0.531 5.058 4.527 -0.000 0.000 0.336 148 F C -0.251 175.746 175.800 0.329 0.000 1.114 148 F CA -0.534 57.551 58.000 0.140 0.000 0.987 148 F CB 1.419 40.511 39.000 0.153 0.000 1.130 148 F HN 0.166 nan 8.300 nan 0.000 0.458 149 F N 1.664 121.892 119.950 0.463 0.000 2.404 149 F HA 0.334 4.861 4.527 0.000 0.000 0.339 149 F C 0.495 176.468 175.800 0.288 0.000 1.105 149 F CA -1.397 56.789 58.000 0.311 0.000 1.087 149 F CB 1.140 40.236 39.000 0.160 0.000 1.143 149 F HN 0.432 nan 8.300 nan 0.000 0.491 150 Q N 1.337 121.328 119.800 0.319 0.000 2.432 150 Q HA 0.283 4.623 4.340 -0.000 0.000 0.264 150 Q C -0.088 175.890 176.000 -0.035 0.000 1.035 150 Q CA 0.090 55.812 55.803 -0.136 0.000 0.908 150 Q CB 0.783 29.366 28.738 -0.258 0.000 1.280 150 Q HN 0.846 nan 8.270 nan 0.000 0.455 151 T N 0.220 114.689 114.554 -0.141 0.000 2.940 151 T HA 0.486 4.836 4.350 -0.000 0.000 0.288 151 T C -1.425 173.186 174.700 -0.149 0.000 1.045 151 T CA -0.686 61.346 62.100 -0.113 0.000 1.018 151 T CB 1.062 69.829 68.868 -0.167 0.000 1.151 151 T HN 0.577 nan 8.240 nan 0.000 0.529 152 Y N 0.248 120.385 120.300 -0.273 0.000 2.346 152 Y HA 0.388 4.938 4.550 -0.000 0.000 0.332 152 Y C 0.136 175.919 175.900 -0.195 0.000 0.985 152 Y CA -0.684 57.176 58.100 -0.399 0.000 1.112 152 Y CB 1.190 39.304 38.460 -0.576 0.000 1.170 152 Y HN 1.038 nan 8.280 nan 0.000 0.447 153 E N 4.304 124.103 120.200 -0.667 0.000 2.328 153 E HA -0.319 4.031 4.350 -0.000 0.000 0.233 153 E C 1.137 177.510 176.600 -0.378 0.000 1.219 153 E CA 1.003 57.148 56.400 -0.425 0.000 0.717 153 E CB -1.296 28.257 29.700 -0.245 0.000 1.210 153 E HN 1.243 nan 8.360 nan 0.000 0.381 154 G N -0.367 108.221 108.800 -0.354 0.000 2.417 154 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.233 154 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.233 154 G C 0.226 174.910 174.900 -0.360 0.000 1.103 154 G CA 0.394 45.268 45.100 -0.377 0.000 0.647 154 G HN 0.502 nan 8.290 nan 0.000 0.512 155 H N 0.180 119.250 119.070 0.000 0.000 2.707 155 H HA 0.360 4.916 4.556 -0.000 0.000 0.359 155 H C 0.336 175.639 175.328 -0.042 0.000 1.113 155 H CA -0.157 55.923 56.048 0.054 0.000 1.422 155 H CB 0.124 30.075 29.762 0.314 0.000 1.443 155 H HN 0.354 nan 8.280 nan 0.000 0.591 156 Y N 0.962 121.263 120.300 0.001 0.000 2.620 156 Y HA -0.019 4.531 4.550 -0.000 0.000 0.330 156 Y C 1.240 176.924 175.900 -0.361 0.000 1.186 156 Y CA 0.009 57.920 58.100 -0.316 0.000 1.467 156 Y CB 0.269 38.184 38.460 -0.909 0.000 1.262 156 Y HN 0.382 nan 8.280 nan 0.000 0.550 157 I N 5.786 126.301 120.570 -0.091 0.000 2.260 157 I HA 0.034 4.204 4.170 -0.000 0.000 0.297 157 I C -0.580 175.251 176.117 -0.477 0.000 1.143 157 I CA -0.325 60.878 61.300 -0.162 0.000 1.271 157 I CB -0.467 37.474 38.000 -0.099 0.000 1.461 157 I HN 0.520 nan 8.210 nan 0.000 0.530 158 Y N 5.757 125.831 120.300 -0.377 0.000 2.610 158 Y HA 0.104 4.654 4.550 -0.000 0.000 0.332 158 Y C 0.805 176.259 175.900 -0.744 0.000 1.201 158 Y CA 0.166 57.832 58.100 -0.724 0.000 1.465 158 Y CB 0.442 38.656 38.460 -0.410 0.000 1.283 158 Y HN 0.525 nan 8.280 nan 0.000 0.563 159 Q N 1.033 120.303 119.800 -0.882 0.000 2.630 159 Q HA 0.462 4.802 4.340 -0.000 0.000 0.295 159 Q C -1.652 174.210 176.000 -0.229 0.000 0.944 159 Q CA -1.484 54.028 55.803 -0.485 0.000 0.766 159 Q CB 1.806 30.267 28.738 -0.462 0.000 1.471 159 Q HN 0.456 nan 8.270 nan 0.000 0.416 160 K N 1.175 121.534 120.400 -0.068 0.000 2.322 160 K HA 0.174 4.494 4.320 -0.000 0.000 0.283 160 K C 0.364 177.033 176.600 0.115 0.000 1.042 160 K CA 0.327 56.639 56.287 0.041 0.000 0.958 160 K CB 0.729 33.249 32.500 0.034 0.000 0.984 160 K HN 0.757 nan 8.250 nan 0.000 0.473 161 T N -1.322 113.340 114.554 0.179 0.000 3.206 161 T HA 0.048 4.398 4.350 -0.000 0.000 0.253 161 T C 0.577 175.359 174.700 0.137 0.000 1.042 161 T CA -0.226 61.995 62.100 0.202 0.000 0.931 161 T CB 0.045 69.064 68.868 0.251 0.000 1.029 161 T HN 0.360 nan 8.240 nan 0.000 0.564 162 D N 3.049 123.513 120.400 0.106 0.000 2.077 162 D HA -0.003 4.637 4.640 -0.000 0.000 0.197 162 D C 0.953 177.303 176.300 0.084 0.000 0.983 162 D CA 1.132 55.182 54.000 0.084 0.000 0.841 162 D CB 0.053 40.892 40.800 0.066 0.000 0.992 162 D HN 0.789 nan 8.370 nan 0.000 0.450 163 N N -0.897 117.851 118.700 0.080 0.000 2.357 163 N HA 0.296 5.036 4.740 -0.000 0.000 0.284 163 N C -2.667 172.890 175.510 0.078 0.000 1.236 163 N CA -1.328 51.766 53.050 0.073 0.000 0.774 163 N CB 2.535 41.057 38.487 0.058 0.000 1.534 163 N HN -0.331 nan 8.380 nan 0.000 0.478 164 P HA 0.033 nan 4.420 nan 0.000 0.234 164 P C 0.730 178.071 177.300 0.068 0.000 1.167 164 P CA 0.622 63.770 63.100 0.080 0.000 0.763 164 P CB 0.260 32.005 31.700 0.076 0.000 0.835 165 S N -0.796 114.938 115.700 0.057 0.000 2.335 165 S HA -0.052 4.418 4.470 -0.000 0.000 0.216 165 S C 1.126 175.751 174.600 0.041 0.000 1.032 165 S CA 0.984 59.212 58.200 0.046 0.000 1.000 165 S CB -0.648 62.576 63.200 0.040 0.000 0.928 165 S HN 0.254 nan 8.310 nan 0.000 0.434 169 G N 2.855 111.723 108.800 0.114 0.000 4.132 169 G HA2 0.576 4.536 3.960 -0.000 0.000 0.269 169 G HA3 0.576 4.536 3.960 -0.000 0.000 0.269 169 G C -1.192 173.908 174.900 0.334 0.000 2.594 169 G CA -0.178 45.035 45.100 0.189 0.000 0.600 169 G HN 0.268 nan 8.290 nan 0.000 0.341 170 Q N -0.171 119.888 119.800 0.432 0.000 2.456 170 Q HA 0.698 5.038 4.340 -0.000 0.000 0.283 170 Q C -1.140 175.074 176.000 0.356 0.000 1.084 170 Q CA -1.083 55.029 55.803 0.515 0.000 0.801 170 Q CB 3.491 32.488 28.738 0.431 0.000 1.434 170 Q HN 0.140 nan 8.270 nan 0.000 0.419 171 V N 1.465 121.499 119.914 0.200 0.000 2.513 171 V HA 0.515 4.635 4.120 -0.000 0.000 0.299 171 V C -0.805 175.381 176.094 0.153 0.000 1.035 171 V CA -0.608 61.663 62.300 -0.049 0.000 0.889 171 V CB 1.929 33.431 31.823 -0.534 0.000 0.988 171 V HN 0.534 nan 8.190 nan 0.000 0.440 172 V N 6.213 126.194 119.914 0.112 0.000 2.447 172 V HA 0.427 4.547 4.120 -0.000 0.000 0.292 172 V C -0.270 175.813 176.094 -0.018 0.000 1.021 172 V CA -0.465 61.875 62.300 0.066 0.000 0.850 172 V CB 1.566 33.392 31.823 0.005 0.000 1.005 172 V HN 0.628 nan 8.190 nan 0.000 0.426 173 L N 4.815 126.057 121.223 0.032 0.000 2.371 173 L HA 0.547 4.887 4.340 -0.000 0.000 0.272 173 L C -0.009 176.788 176.870 -0.122 0.000 1.124 173 L CA -0.423 54.459 54.840 0.070 0.000 0.816 173 L CB 0.549 42.704 42.059 0.160 0.000 1.129 173 L HN 0.571 nan 8.230 nan 0.000 0.448 174 H N 4.140 123.300 119.070 0.149 0.000 2.466 174 H HA 0.547 5.103 4.556 -0.000 0.000 0.338 174 H C -0.719 174.669 175.328 0.100 0.000 1.091 174 H CA -0.544 55.566 56.048 0.103 0.000 1.207 174 H CB 1.921 31.728 29.762 0.075 0.000 1.466 174 H HN 0.360 nan 8.280 nan 0.000 0.493 175 L N 2.530 123.857 121.223 0.173 0.000 2.342 175 L HA 0.413 4.753 4.340 -0.000 0.000 0.271 175 L C 0.051 176.978 176.870 0.095 0.000 1.008 175 L CA -0.832 54.078 54.840 0.116 0.000 0.818 175 L CB 1.774 43.879 42.059 0.076 0.000 1.296 175 L HN 0.451 nan 8.230 nan 0.000 0.427 176 N N 0.028 118.771 118.700 0.072 0.000 2.225 176 N HA 0.718 5.458 4.740 -0.000 0.000 0.298 176 N C 0.225 175.758 175.510 0.037 0.000 1.076 176 N CA 0.793 53.874 53.050 0.051 0.000 0.792 176 N CB 2.275 40.788 38.487 0.045 0.000 1.498 176 N HN 0.831 nan 8.380 nan 0.000 0.474 177 G N 2.542 111.359 108.800 0.029 0.000 4.933 177 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.285 177 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.285 177 G C 0.159 175.069 174.900 0.016 0.000 1.596 177 G CA 0.037 45.149 45.100 0.020 0.000 1.081 177 G HN 0.537 nan 8.290 nan 0.000 0.710 178 K N 1.872 122.281 120.400 0.015 0.000 2.681 178 K HA 0.210 4.530 4.320 -0.000 0.000 0.211 178 K C 0.298 176.905 176.600 0.011 0.000 1.075 178 K CA 0.016 56.309 56.287 0.010 0.000 1.141 178 K CB -0.383 32.121 32.500 0.007 0.000 0.896 178 K HN 0.503 nan 8.250 nan 0.000 0.470 179 N N 2.847 121.557 118.700 0.017 0.000 2.641 179 N HA -0.175 4.565 4.740 -0.000 0.000 0.267 179 N C -1.298 174.222 175.510 0.017 0.000 1.087 179 N CA 1.152 54.213 53.050 0.019 0.000 0.731 179 N CB -0.652 37.842 38.487 0.012 0.000 0.886 179 N HN 0.494 nan 8.380 nan 0.000 0.547 180 E N -0.263 119.952 120.200 0.025 0.000 2.234 180 E HA 0.373 4.723 4.350 -0.000 0.000 0.266 180 E C -0.247 176.379 176.600 0.043 0.000 0.877 180 E CA -0.879 55.531 56.400 0.017 0.000 0.758 180 E CB 2.103 31.809 29.700 0.010 0.000 1.170 180 E HN -0.045 nan 8.360 nan 0.000 0.415 181 V N 3.813 123.748 119.914 0.035 0.000 2.415 181 V HA -0.041 4.079 4.120 -0.000 0.000 0.267 181 V C 1.077 177.284 176.094 0.190 0.000 1.042 181 V CA 0.218 62.585 62.300 0.111 0.000 1.000 181 V CB 0.739 32.617 31.823 0.091 0.000 1.015 181 V HN 0.654 nan 8.190 nan 0.000 0.478 182 V N 3.701 123.748 119.914 0.222 0.000 2.446 182 V HA 0.052 4.172 4.120 -0.000 0.000 0.244 182 V C 0.972 177.243 176.094 0.296 0.000 1.039 182 V CA 1.488 63.921 62.300 0.222 0.000 1.045 182 V CB 0.169 32.071 31.823 0.131 0.000 0.681 182 V HN 0.956 nan 8.190 nan 0.000 0.459 183 S N -0.530 115.347 115.700 0.296 0.000 2.615 183 S HA 0.687 5.157 4.470 -0.000 0.000 0.269 183 S C -1.282 173.487 174.600 0.283 0.000 1.161 183 S CA -0.657 57.626 58.200 0.137 0.000 0.817 183 S CB 2.050 65.233 63.200 -0.029 0.000 1.131 183 S HN 0.474 nan 8.310 nan 0.000 0.467 184 Y N -0.642 119.681 120.300 0.037 0.000 2.609 184 Y HA 0.858 5.408 4.550 -0.000 0.000 0.342 184 Y C -1.544 174.371 175.900 0.025 0.000 1.058 184 Y CA -1.008 57.129 58.100 0.062 0.000 1.055 184 Y CB 1.121 39.568 38.460 -0.022 0.000 1.292 184 Y HN 0.615 nan 8.280 nan 0.000 0.476 185 D N 1.565 122.123 120.400 0.262 0.000 2.481 185 D HA 0.302 4.942 4.640 -0.000 0.000 0.244 185 D C -1.573 174.840 176.300 0.188 0.000 1.057 185 D CA -0.423 53.666 54.000 0.148 0.000 0.848 185 D CB 2.544 43.451 40.800 0.179 0.000 1.388 185 D HN 0.692 nan 8.370 nan 0.000 0.475 186 Q N 0.945 120.812 119.800 0.112 0.000 2.289 186 Q HA 0.472 4.812 4.340 -0.000 0.000 0.270 186 Q C -1.516 174.580 176.000 0.160 0.000 1.038 186 Q CA -0.645 55.227 55.803 0.116 0.000 0.812 186 Q CB 2.060 30.861 28.738 0.105 0.000 1.300 186 Q HN 0.557 nan 8.270 nan 0.000 0.427 187 T N -0.365 114.354 114.554 0.274 0.000 2.906 187 T HA 0.832 5.182 4.350 -0.000 0.000 0.295 187 T C -0.715 174.231 174.700 0.410 0.000 1.061 187 T CA -0.607 61.694 62.100 0.336 0.000 1.000 187 T CB 2.011 71.019 68.868 0.233 0.000 1.103 187 T HN 0.443 nan 8.240 nan 0.000 0.486 188 T N 2.175 116.929 114.554 0.333 0.000 3.105 188 T HA 0.486 4.836 4.350 -0.000 0.000 0.321 188 T C -0.604 174.143 174.700 0.078 0.000 1.135 188 T CA -0.771 61.479 62.100 0.250 0.000 1.053 188 T CB 1.085 70.130 68.868 0.295 0.000 1.133 188 T HN 0.661 nan 8.240 nan 0.000 0.463 189 L N 3.067 124.325 121.223 0.059 0.000 2.357 189 L HA 0.715 5.055 4.340 -0.000 0.000 0.273 189 L C 0.497 177.384 176.870 0.029 0.000 1.080 189 L CA -0.527 54.274 54.840 -0.065 0.000 0.803 189 L CB 1.016 42.980 42.059 -0.157 0.000 1.174 189 L HN 0.807 nan 8.230 nan 0.000 0.443 190 E N -0.036 120.076 120.200 -0.147 0.000 2.433 190 E HA 0.436 4.786 4.350 -0.000 0.000 0.278 190 E C -1.176 175.355 176.600 -0.114 0.000 0.976 190 E CA -1.009 55.400 56.400 0.015 0.000 0.793 190 E CB 1.754 31.446 29.700 -0.014 0.000 1.311 190 E HN 0.439 nan 8.360 nan 0.000 0.460 191 T N 0.627 115.222 114.554 0.068 0.000 3.574 191 T HA -0.187 4.163 4.350 -0.000 0.000 0.406 191 T C -0.796 173.885 174.700 -0.031 0.000 0.765 191 T CA 0.538 62.650 62.100 0.020 0.000 2.116 191 T CB -1.833 67.000 68.868 -0.058 0.000 1.724 191 T HN 0.386 nan 8.240 nan 0.000 0.738 192 F N 1.923 121.852 119.950 -0.035 0.000 2.462 192 F HA 0.335 4.862 4.527 -0.000 0.000 0.354 192 F C 1.154 176.924 175.800 -0.051 0.000 1.192 192 F CA -0.679 57.296 58.000 -0.042 0.000 1.173 192 F CB 0.582 39.631 39.000 0.082 0.000 1.402 192 F HN 0.138 nan 8.300 nan 0.000 0.595 193 K N 3.081 123.481 120.400 0.001 0.000 2.312 193 K HA 0.157 4.477 4.320 -0.000 0.000 0.287 193 K C -0.034 176.543 176.600 -0.038 0.000 1.062 193 K CA -0.281 55.995 56.287 -0.018 0.000 0.934 193 K CB 0.506 32.980 32.500 -0.043 0.000 1.027 193 K HN 0.552 nan 8.250 nan 0.000 0.478 194 Q N 4.502 124.269 119.800 -0.055 0.000 2.389 194 Q HA 0.087 4.427 4.340 -0.000 0.000 0.244 194 Q C 1.011 177.001 176.000 -0.017 0.000 1.056 194 Q CA -0.159 55.587 55.803 -0.095 0.000 0.908 194 Q CB 0.464 28.972 28.738 -0.383 0.000 1.273 194 Q HN 0.698 nan 8.270 nan 0.000 0.471 195 I N -0.481 120.112 120.570 0.039 0.000 2.385 195 I HA 0.030 4.200 4.170 -0.000 0.000 0.244 195 I C 0.698 176.878 176.117 0.105 0.000 1.089 195 I CA 0.496 61.827 61.300 0.051 0.000 1.410 195 I CB 0.225 38.240 38.000 0.024 0.000 1.117 195 I HN 0.382 nan 8.210 nan 0.000 0.429 196 Q N 2.057 121.941 119.800 0.141 0.000 2.342 196 Q HA 0.331 4.671 4.340 -0.000 0.000 0.267 196 Q C -0.991 175.125 176.000 0.194 0.000 1.038 196 Q CA -0.897 54.988 55.803 0.136 0.000 0.832 196 Q CB 1.863 30.648 28.738 0.077 0.000 1.323 196 Q HN 0.150 nan 8.270 nan 0.000 0.448 197 K N 3.651 124.122 120.400 0.119 0.000 2.235 197 K HA 0.368 4.688 4.320 -0.000 0.000 0.266 197 K C -1.245 175.297 176.600 -0.097 0.000 0.980 197 K CA 0.032 56.271 56.287 -0.081 0.000 0.849 197 K CB 1.205 33.659 32.500 -0.077 0.000 1.098 197 K HN 0.775 nan 8.250 nan 0.000 0.445 198 E N 1.288 121.398 120.200 -0.149 0.000 2.408 198 E HA 0.155 4.505 4.350 -0.000 0.000 0.275 198 E C -1.358 175.181 176.600 -0.101 0.000 0.935 198 E CA -0.867 55.481 56.400 -0.088 0.000 0.775 198 E CB 2.061 31.736 29.700 -0.042 0.000 1.277 198 E HN 0.488 nan 8.360 nan 0.000 0.455 199 S N 1.254 116.916 115.700 -0.064 0.000 2.545 199 S HA 0.348 4.818 4.470 -0.000 0.000 0.275 199 S C -0.275 174.312 174.600 -0.021 0.000 1.299 199 S CA -0.493 57.678 58.200 -0.049 0.000 1.048 199 S CB 0.197 63.373 63.200 -0.039 0.000 0.938 199 S HN 0.264 nan 8.310 nan 0.000 0.496 200 L N 5.306 126.529 121.223 -0.000 0.000 2.343 200 L HA 0.544 4.884 4.340 -0.000 0.000 0.275 200 L C 0.629 177.566 176.870 0.111 0.000 1.056 200 L CA -0.872 54.003 54.840 0.058 0.000 0.804 200 L CB 1.231 43.331 42.059 0.069 0.000 1.203 200 L HN 0.678 nan 8.230 nan 0.000 0.440 201 I N -0.672 120.000 120.570 0.169 0.000 2.779 201 I HA 0.217 4.387 4.170 -0.000 0.000 0.285 201 I C 0.683 176.977 176.117 0.295 0.000 1.134 201 I CA -0.433 60.975 61.300 0.181 0.000 1.398 201 I CB 1.226 39.328 38.000 0.169 0.000 1.404 201 I HN 0.700 nan 8.210 nan 0.000 0.587 202 T N 2.057 116.685 114.554 0.125 0.000 2.754 202 T HA 0.276 4.626 4.350 -0.000 0.000 0.286 202 T C 0.326 174.850 174.700 -0.293 0.000 0.997 202 T CA -0.599 61.515 62.100 0.023 0.000 0.982 202 T CB 0.725 69.560 68.868 -0.056 0.000 1.027 202 T HN 0.760 nan 8.240 nan 0.000 0.529 206 A N 1.694 124.461 122.820 -0.089 0.000 1.873 206 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 206 A C 2.313 179.878 177.584 -0.032 0.000 1.193 206 A CA 2.240 54.261 52.037 -0.027 0.000 0.629 206 A CB -0.870 18.085 19.000 -0.076 0.000 0.826 206 A HN 0.149 nan 8.150 nan 0.000 0.447 207 V N 0.152 120.020 119.914 -0.076 0.000 2.407 207 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 207 V C 2.381 178.482 176.094 0.012 0.000 1.055 207 V CA 2.250 64.530 62.300 -0.033 0.000 1.049 207 V CB -0.930 30.877 31.823 -0.026 0.000 0.662 207 V HN 0.641 nan 8.190 nan 0.000 0.455 208 E N -0.263 119.932 120.200 -0.008 0.000 2.118 208 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 208 E C 2.127 178.794 176.600 0.111 0.000 0.992 208 E CA 1.246 57.674 56.400 0.046 0.000 0.804 208 E CB -0.193 29.500 29.700 -0.011 0.000 0.741 208 E HN 0.389 nan 8.360 nan 0.000 0.458 209 L N 0.726 121.989 121.223 0.068 0.000 2.093 209 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 209 L C 2.076 179.009 176.870 0.105 0.000 1.085 209 L CA 1.257 56.163 54.840 0.110 0.000 0.755 209 L CB -0.178 41.928 42.059 0.078 0.000 0.904 209 L HN 0.117 nan 8.230 nan 0.000 0.435 210 L N -2.192 119.038 121.223 0.012 0.000 1.989 210 L HA -0.287 4.053 4.340 -0.000 0.000 0.211 210 L C 2.468 179.309 176.870 -0.048 0.000 1.071 210 L CA 1.609 56.379 54.840 -0.118 0.000 0.749 210 L CB -0.816 41.071 42.059 -0.287 0.000 0.890 210 L HN 0.296 nan 8.230 nan 0.000 0.431 211 Y N -0.256 120.004 120.300 -0.066 0.000 2.114 211 Y HA -0.396 4.154 4.550 -0.000 0.000 0.282 211 Y C 2.650 178.557 175.900 0.013 0.000 1.165 211 Y CA 1.805 59.886 58.100 -0.030 0.000 1.148 211 Y CB -0.822 37.647 38.460 0.014 0.000 0.972 211 Y HN 0.213 nan 8.280 nan 0.000 0.504 212 Y N 1.404 121.646 120.300 -0.096 0.000 2.139 212 Y HA -0.293 4.257 4.550 -0.000 0.000 0.282 212 Y C 1.827 177.615 175.900 -0.187 0.000 1.179 212 Y CA 2.374 60.379 58.100 -0.158 0.000 1.161 212 Y CB -0.612 37.824 38.460 -0.040 0.000 0.970 212 Y HN 0.340 nan 8.280 nan 0.000 0.511 213 Q N 0.259 119.876 119.800 -0.304 0.000 2.282 213 Q HA -0.001 4.339 4.340 -0.000 0.000 0.205 213 Q C 0.181 176.013 176.000 -0.280 0.000 0.915 213 Q CA 0.649 56.240 55.803 -0.354 0.000 0.949 213 Q CB -0.300 28.327 28.738 -0.186 0.000 1.035 213 Q HN 0.585 nan 8.270 nan 0.000 0.484 214 N N 0.554 119.060 118.700 -0.322 0.000 2.776 214 N HA -0.175 4.565 4.740 -0.000 0.000 0.250 214 N C 0.626 176.038 175.510 -0.163 0.000 1.112 214 N CA 0.676 53.565 53.050 -0.269 0.000 0.733 214 N CB -0.402 37.951 38.487 -0.223 0.000 1.097 214 N HN 0.261 nan 8.380 nan 0.000 0.558 215 Q N -0.563 119.138 119.800 -0.164 0.000 2.376 215 Q HA 0.194 4.534 4.340 -0.000 0.000 0.206 215 Q C 0.346 176.294 176.000 -0.088 0.000 0.921 215 Q CA 0.507 56.229 55.803 -0.136 0.000 0.911 215 Q CB 0.580 29.092 28.738 -0.378 0.000 1.032 215 Q HN 0.526 nan 8.270 nan 0.000 0.510 216 L N 2.481 123.674 121.223 -0.050 0.000 2.255 216 L HA 0.231 4.571 4.340 -0.000 0.000 0.289 216 L C 0.206 177.101 176.870 0.042 0.000 1.046 216 L CA -0.291 54.565 54.840 0.027 0.000 0.816 216 L CB 0.820 42.948 42.059 0.115 0.000 1.197 216 L HN -0.187 nan 8.230 nan 0.000 0.427 217 K N 3.050 123.408 120.400 -0.070 0.000 2.355 217 K HA 0.137 4.457 4.320 -0.000 0.000 0.270 217 K C 0.025 176.649 176.600 0.040 0.000 1.003 217 K CA -0.431 55.819 56.287 -0.062 0.000 0.957 217 K CB 0.750 33.105 32.500 -0.241 0.000 0.939 217 K HN 0.514 nan 8.250 nan 0.000 0.482 218 E N 1.046 121.295 120.200 0.083 0.000 2.459 218 E HA -0.155 4.195 4.350 -0.000 0.000 0.264 218 E C -0.613 176.095 176.600 0.179 0.000 1.055 218 E CA 0.593 57.036 56.400 0.071 0.000 0.957 218 E CB -0.011 29.752 29.700 0.105 0.000 0.952 218 E HN 0.447 nan 8.360 nan 0.000 0.448 219 Y N -1.118 119.212 120.300 0.050 0.000 3.689 219 Y HA -0.280 4.270 4.550 0.000 0.000 0.221 219 Y C 0.173 176.107 175.900 0.058 0.000 1.247 219 Y CA 0.561 58.687 58.100 0.043 0.000 1.671 219 Y CB -2.118 36.358 38.460 0.027 0.000 1.521 219 Y HN 0.456 nan 8.280 nan 0.000 0.632 220 S N -1.943 113.834 115.700 0.128 0.000 2.704 220 S HA 0.921 5.391 4.470 -0.000 0.000 0.305 220 S C -0.061 174.575 174.600 0.060 0.000 1.107 220 S CA -0.565 57.717 58.200 0.136 0.000 0.993 220 S CB 2.919 66.205 63.200 0.143 0.000 1.110 220 S HN 0.118 nan 8.310 nan 0.000 0.534 221 T N 1.063 115.662 114.554 0.074 0.000 2.881 221 T HA 0.458 4.808 4.350 -0.000 0.000 0.290 221 T C -0.887 173.845 174.700 0.052 0.000 1.000 221 T CA -0.562 61.559 62.100 0.034 0.000 0.978 221 T CB 1.498 70.385 68.868 0.032 0.000 0.997 221 T HN 0.527 nan 8.240 nan 0.000 0.443 222 V N 5.108 125.049 119.914 0.045 0.000 2.372 222 V HA 0.186 4.306 4.120 -0.000 0.000 0.261 222 V C 1.267 177.397 176.094 0.059 0.000 1.055 222 V CA -0.250 62.090 62.300 0.066 0.000 0.930 222 V CB 0.768 32.637 31.823 0.077 0.000 1.031 222 V HN 0.752 nan 8.190 nan 0.000 0.479 223 K N 2.710 123.145 120.400 0.059 0.000 2.021 223 K HA 0.069 4.389 4.320 -0.000 0.000 0.205 223 K C 0.932 177.580 176.600 0.081 0.000 1.047 223 K CA 1.055 57.377 56.287 0.058 0.000 0.943 223 K CB 0.167 32.694 32.500 0.045 0.000 0.725 223 K HN 0.763 nan 8.250 nan 0.000 0.439 224 S N -1.593 114.170 115.700 0.104 0.000 2.661 224 S HA 0.445 4.915 4.470 -0.000 0.000 0.285 224 S C -0.787 173.910 174.600 0.161 0.000 1.138 224 S CA -0.984 57.300 58.200 0.141 0.000 0.855 224 S CB 2.167 65.476 63.200 0.182 0.000 1.136 224 S HN 0.240 nan 8.310 nan 0.000 0.484 225 C N 2.089 121.505 119.300 0.193 0.000 3.354 225 C HA 0.484 4.944 4.460 -0.000 0.000 0.314 225 C C -0.698 174.532 174.990 0.401 0.000 1.019 225 C CA -0.478 58.671 59.018 0.219 0.000 1.293 225 C CB -0.972 26.777 27.740 0.015 0.000 1.747 225 C HN 0.874 nan 8.230 nan 0.000 0.580 226 K N 2.036 122.729 120.400 0.488 0.000 2.095 226 K HA 0.526 4.846 4.320 -0.000 0.000 0.252 226 K C -0.832 176.169 176.600 0.668 0.000 0.977 226 K CA -0.340 56.292 56.287 0.575 0.000 0.900 226 K CB 1.971 34.799 32.500 0.547 0.000 1.060 226 K HN 0.555 nan 8.250 nan 0.000 0.449 227 F N -0.042 120.122 119.950 0.357 0.000 2.450 227 F HA 0.574 5.101 4.527 -0.000 0.000 0.332 227 F C 0.194 176.025 175.800 0.052 0.000 1.093 227 F CA 0.192 58.153 58.000 -0.065 0.000 1.003 227 F CB 1.655 40.396 39.000 -0.431 0.000 1.151 227 F HN 0.656 nan 8.300 nan 0.000 0.474 228 G N 2.931 111.264 108.800 -0.779 0.000 2.500 228 G HA2 0.378 4.338 3.960 -0.000 0.000 0.299 228 G HA3 0.378 4.338 3.960 -0.000 0.000 0.299 228 G C -2.399 172.096 174.900 -0.674 0.000 1.242 228 G CA -0.651 44.245 45.100 -0.341 0.000 0.859 228 G HN 0.528 nan 8.290 nan 0.000 0.481 229 Y N -1.008 119.193 120.300 -0.166 0.000 2.545 229 Y HA 0.673 5.223 4.550 -0.000 0.000 0.348 229 Y C 0.184 176.036 175.900 -0.079 0.000 1.002 229 Y CA -0.774 57.222 58.100 -0.172 0.000 1.039 229 Y CB 2.561 40.926 38.460 -0.159 0.000 1.271 229 Y HN 0.686 nan 8.280 nan 0.000 0.467 230 V N -0.751 119.177 119.914 0.025 0.000 2.962 230 V HA 0.955 5.075 4.120 -0.000 0.000 0.313 230 V C -0.515 175.541 176.094 -0.064 0.000 1.099 230 V CA -1.391 60.893 62.300 -0.027 0.000 0.971 230 V CB 1.519 33.317 31.823 -0.042 0.000 1.028 230 V HN 0.995 nan 8.190 nan 0.000 0.430 231 A N 2.417 125.182 122.820 -0.092 0.000 2.444 231 A HA 0.296 4.616 4.320 -0.000 0.000 0.287 231 A C 0.954 178.461 177.584 -0.128 0.000 1.195 231 A CA 0.174 52.134 52.037 -0.128 0.000 0.858 231 A CB 0.151 19.083 19.000 -0.112 0.000 1.117 231 A HN 1.056 nan 8.150 nan 0.000 0.521 232 Q N 1.189 120.860 119.800 -0.213 0.000 2.050 232 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 232 Q C -0.343 175.646 176.000 -0.018 0.000 0.980 232 Q CA 1.957 57.663 55.803 -0.161 0.000 0.840 232 Q CB -0.038 28.530 28.738 -0.282 0.000 0.898 232 Q HN 0.926 nan 8.270 nan 0.000 0.424 233 Y N -3.423 116.862 120.300 -0.026 0.000 2.705 233 Y HA 0.610 5.160 4.550 -0.000 0.000 0.332 233 Y C -2.779 173.103 175.900 -0.030 0.000 1.221 233 Y CA -3.023 55.063 58.100 -0.023 0.000 1.059 233 Y CB 0.353 38.802 38.460 -0.018 0.000 1.298 233 Y HN -0.157 nan 8.280 nan 0.000 0.459 234 P HA 0.414 nan 4.420 nan 0.000 0.284 234 P C -1.259 176.129 177.300 0.146 0.000 1.258 234 P CA -0.341 62.812 63.100 0.087 0.000 0.824 234 P CB 2.357 34.092 31.700 0.058 0.000 1.038 235 L N 2.388 123.654 121.223 0.072 0.000 2.529 235 L HA 0.198 4.538 4.340 -0.000 0.000 0.258 235 L C 0.241 177.123 176.870 0.020 0.000 1.032 235 L CA 0.002 54.886 54.840 0.073 0.000 0.899 235 L CB 0.530 42.648 42.059 0.098 0.000 1.174 235 L HN 0.578 nan 8.230 nan 0.000 0.458 236 T N 0.041 114.605 114.554 0.018 0.000 13.879 236 T HA -0.408 3.942 4.350 -0.000 0.000 0.418 236 T C 1.250 175.945 174.700 -0.008 0.000 1.442 236 T CA 1.809 63.911 62.100 0.003 0.000 2.336 236 T CB -1.019 67.847 68.868 -0.003 0.000 2.768 236 T HN 0.680 nan 8.240 nan 0.000 0.395 237 S N 1.070 116.757 115.700 -0.022 0.000 2.338 237 S HA -0.026 4.444 4.470 -0.000 0.000 0.218 237 S C 1.033 175.601 174.600 -0.053 0.000 1.032 237 S CA 2.007 60.185 58.200 -0.036 0.000 0.999 237 S CB -0.890 62.282 63.200 -0.047 0.000 0.905 237 S HN 0.797 nan 8.310 nan 0.000 0.439 238 T N 3.561 118.077 114.554 -0.064 0.000 2.939 238 T HA 0.096 4.446 4.350 -0.000 0.000 0.312 238 T C -0.195 174.445 174.700 -0.099 0.000 1.064 238 T CA 0.379 62.422 62.100 -0.095 0.000 1.136 238 T CB 0.334 69.151 68.868 -0.084 0.000 1.035 238 T HN 0.408 nan 8.240 nan 0.000 0.538 239 Q N 1.154 120.861 119.800 -0.155 0.000 2.297 239 Q HA 0.612 4.952 4.340 -0.000 0.000 0.268 239 Q C -0.852 175.006 176.000 -0.237 0.000 1.045 239 Q CA -0.748 54.948 55.803 -0.178 0.000 0.861 239 Q CB 2.371 31.004 28.738 -0.175 0.000 1.344 239 Q HN 0.431 nan 8.270 nan 0.000 0.452 240 V N 2.552 122.279 119.914 -0.313 0.000 2.483 240 V HA 0.443 4.563 4.120 -0.000 0.000 0.297 240 V C -0.258 175.638 176.094 -0.329 0.000 1.027 240 V CA -0.619 61.468 62.300 -0.354 0.000 0.855 240 V CB 1.523 33.032 31.823 -0.524 0.000 0.995 240 V HN 0.532 nan 8.190 nan 0.000 0.424 241 L N 3.877 124.973 121.223 -0.212 0.000 2.334 241 L HA 0.934 5.274 4.340 -0.000 0.000 0.275 241 L C 0.220 177.074 176.870 -0.028 0.000 1.036 241 L CA -0.530 54.246 54.840 -0.107 0.000 0.807 241 L CB 1.864 43.876 42.059 -0.078 0.000 1.231 241 L HN 0.742 nan 8.230 nan 0.000 0.438 242 A N 3.686 126.497 122.820 -0.015 0.000 2.393 242 A HA 0.811 5.131 4.320 -0.000 0.000 0.306 242 A C -2.687 174.766 177.584 -0.219 0.000 1.050 242 A CA -1.533 50.466 52.037 -0.064 0.000 0.724 242 A CB 1.674 20.627 19.000 -0.078 0.000 1.248 242 A HN 0.390 nan 8.150 nan 0.000 0.424 243 P HA 0.378 nan 4.420 nan 0.000 0.276 243 P C -0.358 176.568 177.300 -0.623 0.000 1.230 243 P CA 0.111 62.724 63.100 -0.811 0.000 0.776 243 P CB 1.159 32.532 31.700 -0.545 0.000 0.888 244 V N -0.209 119.215 119.914 -0.816 0.000 3.007 244 V HA 0.599 4.719 4.120 -0.000 0.000 0.311 244 V C -1.341 174.430 176.094 -0.538 0.000 1.120 244 V CA -1.252 60.761 62.300 -0.478 0.000 0.980 244 V CB 1.980 33.651 31.823 -0.252 0.000 1.033 244 V HN 0.419 nan 8.190 nan 0.000 0.429 245 W N 1.880 123.152 121.300 -0.045 0.000 2.391 245 W HA 0.697 5.357 4.660 -0.000 0.000 0.311 245 W C 0.524 177.055 176.519 0.020 0.000 1.087 245 W CA -0.575 56.798 57.345 0.046 0.000 1.209 245 W CB 1.440 30.954 29.460 0.091 0.000 1.273 245 W HN 0.351 nan 8.180 nan 0.000 0.482 246 R N 4.292 124.963 120.500 0.285 0.000 2.202 246 R HA 0.420 4.760 4.340 -0.000 0.000 0.334 246 R C -0.627 175.844 176.300 0.285 0.000 1.036 246 R CA -0.507 55.685 56.100 0.153 0.000 0.878 246 R CB 0.321 30.619 30.300 -0.004 0.000 1.067 246 R HN 0.565 nan 8.270 nan 0.000 0.457 247 I N 2.719 123.463 120.570 0.290 0.000 2.406 247 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 247 I C 0.014 176.289 176.117 0.264 0.000 0.999 247 I CA -0.596 60.870 61.300 0.277 0.000 1.124 247 I CB 2.273 40.425 38.000 0.252 0.000 1.289 247 I HN 0.272 nan 8.210 nan 0.000 0.441 248 T N 5.646 120.297 114.554 0.163 0.000 2.772 248 T HA 0.405 4.755 4.350 -0.000 0.000 0.288 248 T C -0.434 174.280 174.700 0.024 0.000 0.994 248 T CA -0.381 61.709 62.100 -0.018 0.000 0.951 248 T CB 1.945 70.801 68.868 -0.020 0.000 0.933 248 T HN 0.323 nan 8.240 nan 0.000 0.447 249 V N 4.006 123.940 119.914 0.033 0.000 2.715 249 V HA 0.747 4.867 4.120 -0.000 0.000 0.310 249 V C -1.043 175.101 176.094 0.085 0.000 1.054 249 V CA -0.828 61.538 62.300 0.110 0.000 0.928 249 V CB 1.866 33.828 31.823 0.231 0.000 1.007 249 V HN 0.990 nan 8.190 nan 0.000 0.437 250 E N 5.475 125.740 120.200 0.109 0.000 2.317 250 E HA 0.688 5.038 4.350 -0.000 0.000 0.270 250 E C -1.684 175.024 176.600 0.180 0.000 0.885 250 E CA -0.671 55.781 56.400 0.086 0.000 0.760 250 E CB 2.420 32.103 29.700 -0.027 0.000 1.227 250 E HN 0.761 nan 8.360 nan 0.000 0.434 251 Y N -0.793 119.520 120.300 0.022 0.000 2.900 251 Y HA 0.623 5.173 4.550 0.000 0.000 0.318 251 Y C -0.651 175.264 175.900 0.026 0.000 1.457 251 Y CA -1.385 56.740 58.100 0.042 0.000 1.082 251 Y CB 0.435 38.934 38.460 0.065 0.000 1.419 251 Y HN 0.363 nan 8.280 nan 0.000 0.459 262 V N 1.764 121.441 119.914 -0.395 0.000 2.716 262 V HA 0.546 4.666 4.120 -0.000 0.000 0.304 262 V C 0.266 176.166 176.094 -0.322 0.000 1.053 262 V CA -0.949 61.137 62.300 -0.356 0.000 0.984 262 V CB 1.836 33.406 31.823 -0.422 0.000 1.021 262 V HN 0.617 nan 8.190 nan 0.000 0.467 263 Q N 1.447 121.142 119.800 -0.174 0.000 2.235 263 Q HA 0.593 4.933 4.340 -0.000 0.000 0.256 263 Q C -0.925 174.971 176.000 -0.172 0.000 0.951 263 Q CA -0.510 55.183 55.803 -0.184 0.000 0.890 263 Q CB 2.515 31.121 28.738 -0.221 0.000 1.279 263 Q HN 0.731 nan 8.270 nan 0.000 0.444 264 E N 0.960 121.012 120.200 -0.247 0.000 2.266 264 E HA 0.389 4.739 4.350 -0.000 0.000 0.268 264 E C -1.635 174.594 176.600 -0.618 0.000 0.879 264 E CA -0.515 55.712 56.400 -0.287 0.000 0.762 264 E CB 1.554 31.196 29.700 -0.097 0.000 1.199 264 E HN 0.397 nan 8.360 nan 0.000 0.422 265 Y N 1.232 121.311 120.300 -0.369 0.000 2.446 265 Y HA 0.540 5.090 4.550 -0.000 0.000 0.338 265 Y C -0.559 174.979 175.900 -0.603 0.000 1.055 265 Y CA -0.611 57.324 58.100 -0.276 0.000 1.101 265 Y CB 1.179 39.582 38.460 -0.094 0.000 1.221 265 Y HN 0.376 nan 8.280 nan 0.000 0.460 266 F N -0.093 119.964 119.950 0.178 0.000 2.588 266 F HA 0.539 5.066 4.527 -0.000 0.000 0.310 266 F C -0.424 175.420 175.800 0.073 0.000 1.082 266 F CA -0.953 57.113 58.000 0.110 0.000 0.929 266 F CB 2.422 41.475 39.000 0.088 0.000 1.254 266 F HN 0.211 nan 8.300 nan 0.000 0.455 267 T N 2.717 117.408 114.554 0.229 0.000 2.809 267 T HA 0.557 4.907 4.350 -0.000 0.000 0.296 267 T C -0.721 174.059 174.700 0.133 0.000 1.015 267 T CA -0.535 61.625 62.100 0.100 0.000 0.954 267 T CB 1.144 69.998 68.868 -0.024 0.000 0.950 267 T HN 0.244 nan 8.240 nan 0.000 0.450 268 V N 4.169 124.176 119.914 0.155 0.000 2.483 268 V HA 0.358 4.478 4.120 -0.000 0.000 0.295 268 V C 0.575 176.739 176.094 0.118 0.000 1.035 268 V CA -1.143 61.249 62.300 0.154 0.000 0.896 268 V CB 1.688 33.630 31.823 0.198 0.000 0.986 268 V HN 0.850 nan 8.190 nan 0.000 0.447 269 N N 2.492 121.239 118.700 0.077 0.000 2.483 269 N HA 0.188 4.928 4.740 -0.000 0.000 0.264 269 N C 0.966 176.512 175.510 0.060 0.000 1.197 269 N CA 0.320 53.385 53.050 0.026 0.000 0.927 269 N CB 1.261 39.765 38.487 0.028 0.000 1.065 269 N HN 0.846 nan 8.380 nan 0.000 0.461 270 A N 4.897 127.698 122.820 -0.033 0.000 2.081 270 A HA 0.132 4.452 4.320 -0.000 0.000 0.214 270 A C 0.882 178.489 177.584 0.039 0.000 1.158 270 A CA 0.150 52.194 52.037 0.011 0.000 0.724 270 A CB -0.011 18.863 19.000 -0.210 0.000 0.826 270 A HN 0.614 nan 8.150 nan 0.000 0.463 271 L N -0.204 121.018 121.223 -0.001 0.000 2.467 271 L HA 0.122 4.462 4.340 -0.000 0.000 0.270 271 L C 1.264 178.147 176.870 0.021 0.000 1.205 271 L CA 0.035 54.878 54.840 0.005 0.000 0.828 271 L CB 0.627 42.684 42.059 -0.003 0.000 1.101 271 L HN 0.410 nan 8.230 nan 0.000 0.479 272 E N 0.159 120.365 120.200 0.010 0.000 2.498 272 E HA 0.008 4.358 4.350 -0.000 0.000 0.203 272 E C 0.005 176.600 176.600 -0.007 0.000 1.013 272 E CA -0.125 56.276 56.400 0.002 0.000 0.927 272 E CB 0.588 30.281 29.700 -0.011 0.000 1.012 272 E HN 0.686 nan 8.360 nan 0.000 0.482 273 S N 0.412 116.111 115.700 -0.002 0.000 2.416 273 S HA 0.074 4.544 4.470 -0.000 0.000 0.302 273 S C 0.769 175.369 174.600 0.001 0.000 1.120 273 S CA -0.089 58.109 58.200 -0.004 0.000 1.067 273 S CB 0.849 64.050 63.200 0.002 0.000 1.057 273 S HN 0.196 nan 8.310 nan 0.000 0.518 274 T N 0.251 114.801 114.554 -0.006 0.000 2.964 274 T HA 0.372 4.722 4.350 -0.000 0.000 0.249 274 T C 0.463 175.160 174.700 -0.006 0.000 1.000 274 T CA -0.174 61.925 62.100 -0.002 0.000 0.992 274 T CB -0.277 68.589 68.868 -0.002 0.000 1.087 274 T HN 0.563 nan 8.240 nan 0.000 0.489 275 I N 1.704 122.266 120.570 -0.013 0.000 2.428 275 I HA 0.522 4.692 4.170 -0.000 0.000 0.296 275 I C -0.658 175.453 176.117 -0.010 0.000 0.985 275 I CA -1.137 60.155 61.300 -0.012 0.000 1.260 275 I CB 1.808 39.797 38.000 -0.019 0.000 1.389 275 I HN 0.144 nan 8.210 nan 0.000 0.484 276 L N 3.724 124.943 121.223 -0.006 0.000 2.256 276 L HA 0.433 4.773 4.340 -0.000 0.000 0.261 276 L C -0.340 176.527 176.870 -0.004 0.000 1.022 276 L CA -0.846 53.991 54.840 -0.004 0.000 0.828 276 L CB 1.415 43.474 42.059 -0.001 0.000 1.374 276 L HN 0.433 nan 8.230 nan 0.000 0.436 277 D N 0.454 120.852 120.400 -0.002 0.000 2.425 277 D HA 0.353 4.993 4.640 -0.000 0.000 0.247 277 D C -0.820 175.479 176.300 -0.002 0.000 1.147 277 D CA 0.492 54.491 54.000 -0.002 0.000 0.879 277 D CB 0.866 41.666 40.800 -0.000 0.000 1.179 277 D HN 0.533 nan 8.370 nan 0.000 0.456 278 T N 0.000 114.553 114.554 -0.002 0.000 3.816 278 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 278 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 278 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 278 T HN 0.000 nan 8.240 nan 0.000 0.658