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 2q2u_1_D DATA FIRST_RESID 1 DATA SEQUENCE MAITKPLLAA TLENIEDVQF PCLATPKIDG IRSVKQTQML SRTFKPIRNS DATA SEQUENCE VMNRLLTELL PEGSDGEISI EGATFQDTTS AVMTGHKMYN AKFSYYWFDY DATA SEQUENCE VTDDPLKKYI DRVEDMKNYI TVHPHILEHA QVKIIPLIPV EINNITELLQ DATA SEQUENCE YERDVLSKGF EGVMIRKPDG KYKFGRSTLK EGILLKMKQF KDAEATIISM DATA SEQUENCE TALFKNTNTK TKDNFGYSKR STHKSGKVEE DVMGSIEVDY DGVVFSIGTG DATA SEQUENCE FDADQRRDFW QNKESYIGKM VKFKYFEMGS KDCPRFPVFI GIR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 A N 1.964 124.808 122.820 0.039 0.000 2.262 2 A HA 0.779 5.099 4.320 0.001 0.000 0.273 2 A C -0.025 177.563 177.584 0.006 0.000 1.202 2 A CA -0.252 51.799 52.037 0.023 0.000 0.811 2 A CB 0.201 19.212 19.000 0.017 0.000 1.159 2 A HN 0.470 nan 8.150 nan 0.000 0.505 3 I N 0.172 120.733 120.570 -0.015 0.000 2.359 3 I HA 0.148 4.319 4.170 0.001 0.000 0.284 3 I C 0.981 176.883 176.117 -0.360 0.000 1.018 3 I CA -0.262 60.936 61.300 -0.169 0.000 1.173 3 I CB 1.404 39.483 38.000 0.132 0.000 1.326 3 I HN 0.760 nan 8.210 nan 0.000 0.462 4 T N 4.862 118.733 114.554 -1.138 0.000 2.635 4 T HA -0.156 4.194 4.350 0.001 0.000 0.267 4 T C 0.531 174.881 174.700 -0.583 0.000 1.040 4 T CA 1.491 63.159 62.100 -0.719 0.000 1.156 4 T CB -0.125 68.270 68.868 -0.789 0.000 0.863 4 T HN 0.641 nan 8.240 nan 0.000 0.430 5 K N 0.773 120.778 120.400 -0.657 0.000 2.542 5 K HA 0.437 4.757 4.320 0.001 0.000 0.259 5 K C -3.427 173.059 176.600 -0.191 0.000 0.932 5 K CA -2.385 53.440 56.287 -0.770 0.000 0.820 5 K CB 2.050 33.897 32.500 -1.089 0.000 1.345 5 K HN -0.131 nan 8.250 nan 0.000 0.432 6 P HA -0.071 nan 4.420 nan 0.000 0.268 6 P C -0.262 177.144 177.300 0.177 0.000 1.208 6 P CA -0.364 62.930 63.100 0.324 0.000 0.777 6 P CB 0.813 32.731 31.700 0.363 0.000 0.875 7 L N 3.136 124.427 121.223 0.113 0.000 2.367 7 L HA 0.257 4.597 4.340 0.001 0.000 0.275 7 L C -0.288 176.521 176.870 -0.103 0.000 1.129 7 L CA -0.354 54.366 54.840 -0.200 0.000 0.839 7 L CB -0.070 41.579 42.059 -0.683 0.000 1.133 7 L HN 0.276 nan 8.230 nan 0.000 0.453 8 L N 5.076 126.224 121.223 -0.124 0.000 2.386 8 L HA 0.622 4.962 4.340 0.001 0.000 0.271 8 L C -0.068 176.713 176.870 -0.148 0.000 0.993 8 L CA -0.632 54.143 54.840 -0.109 0.000 0.819 8 L CB 1.794 43.803 42.059 -0.084 0.000 1.294 8 L HN 0.647 nan 8.230 nan 0.000 0.414 9 A N 1.883 124.607 122.820 -0.161 0.000 2.286 9 A HA 0.852 5.172 4.320 0.001 0.000 0.286 9 A C -0.037 177.452 177.584 -0.159 0.000 1.097 9 A CA -0.235 51.695 52.037 -0.179 0.000 0.821 9 A CB 1.079 19.957 19.000 -0.204 0.000 1.076 9 A HN 0.798 nan 8.150 nan 0.000 0.490 10 A N 0.383 123.108 122.820 -0.160 0.000 2.312 10 A HA 0.631 4.951 4.320 0.001 0.000 0.328 10 A C 0.328 177.819 177.584 -0.155 0.000 1.158 10 A CA -0.347 51.601 52.037 -0.148 0.000 0.821 10 A CB 0.191 19.109 19.000 -0.137 0.000 1.170 10 A HN 0.771 nan 8.150 nan 0.000 0.490 11 T N 2.465 116.925 114.554 -0.157 0.000 2.752 11 T HA 0.292 4.642 4.350 0.001 0.000 0.295 11 T C 0.021 174.630 174.700 -0.152 0.000 0.923 11 T CA 0.275 62.275 62.100 -0.168 0.000 1.112 11 T CB -0.313 68.439 68.868 -0.194 0.000 0.884 11 T HN 0.489 nan 8.240 nan 0.000 0.525 12 L N 4.375 125.514 121.223 -0.140 0.000 2.319 12 L HA 0.319 4.659 4.340 0.001 0.000 0.280 12 L C 0.862 177.662 176.870 -0.116 0.000 1.099 12 L CA 0.586 55.355 54.840 -0.119 0.000 0.828 12 L CB 0.500 42.496 42.059 -0.105 0.000 1.150 12 L HN 0.682 nan 8.230 nan 0.000 0.442 13 E N 2.423 122.560 120.200 -0.106 0.000 2.279 13 E HA 0.188 4.538 4.350 0.001 0.000 0.199 13 E C -0.197 176.361 176.600 -0.071 0.000 0.893 13 E CA 0.097 56.435 56.400 -0.102 0.000 0.978 13 E CB 0.396 30.030 29.700 -0.110 0.000 0.964 13 E HN 0.712 nan 8.360 nan 0.000 0.486 14 N N 1.421 120.085 118.700 -0.061 0.000 2.437 14 N HA 0.128 4.868 4.740 0.001 0.000 0.259 14 N C 0.237 175.732 175.510 -0.026 0.000 0.983 14 N CA -0.248 52.778 53.050 -0.039 0.000 0.937 14 N CB 1.701 40.166 38.487 -0.036 0.000 1.122 14 N HN 0.004 nan 8.380 nan 0.000 0.499 15 I N 2.492 123.059 120.570 -0.005 0.000 2.657 15 I HA -0.222 3.949 4.170 0.001 0.000 0.261 15 I C 1.598 177.744 176.117 0.049 0.000 1.212 15 I CA 1.592 62.906 61.300 0.023 0.000 1.453 15 I CB -0.108 37.918 38.000 0.043 0.000 1.092 15 I HN 0.599 nan 8.210 nan 0.000 0.452 16 E N -0.155 120.063 120.200 0.030 0.000 2.285 16 E HA -0.155 4.195 4.350 0.001 0.000 0.194 16 E C 1.210 177.824 176.600 0.023 0.000 0.997 16 E CA 0.841 57.268 56.400 0.045 0.000 0.845 16 E CB -0.098 29.616 29.700 0.023 0.000 0.782 16 E HN 0.566 nan 8.360 nan 0.000 0.491 17 D N 0.641 121.028 120.400 -0.021 0.000 2.371 17 D HA -0.044 4.596 4.640 0.001 0.000 0.221 17 D C 0.326 176.561 176.300 -0.109 0.000 0.986 17 D CA 0.353 54.319 54.000 -0.057 0.000 0.899 17 D CB 0.228 40.986 40.800 -0.071 0.000 0.902 17 D HN -0.032 nan 8.370 nan 0.000 0.530 18 V N 1.669 121.501 119.914 -0.135 0.000 2.521 18 V HA 0.002 4.123 4.120 0.001 0.000 0.286 18 V C 0.483 176.257 176.094 -0.533 0.000 1.034 18 V CA -0.043 62.048 62.300 -0.347 0.000 1.045 18 V CB 0.906 32.483 31.823 -0.410 0.000 0.974 18 V HN -0.040 nan 8.190 nan 0.000 0.480 19 Q N 3.493 122.969 119.800 -0.540 0.000 2.230 19 Q HA 0.642 4.982 4.340 0.001 0.000 0.253 19 Q C -1.175 174.432 176.000 -0.655 0.000 0.919 19 Q CA -0.087 55.470 55.803 -0.410 0.000 0.908 19 Q CB 1.704 30.319 28.738 -0.205 0.000 1.245 19 Q HN 0.644 nan 8.270 nan 0.000 0.437 20 F N 1.549 121.476 119.950 -0.038 0.000 2.561 20 F HA 0.561 5.088 4.527 0.000 0.000 0.321 20 F C -1.705 174.077 175.800 -0.031 0.000 1.065 20 F CA -2.172 55.806 58.000 -0.037 0.000 0.934 20 F CB 0.701 39.682 39.000 -0.032 0.000 1.215 20 F HN 0.444 nan 8.300 nan 0.000 0.471 21 P HA 0.463 nan 4.420 nan 0.000 0.276 21 P C -1.184 176.129 177.300 0.023 0.000 1.244 21 P CA -0.382 62.812 63.100 0.156 0.000 0.801 21 P CB 1.420 33.176 31.700 0.094 0.000 1.006 22 C N -0.150 119.152 119.300 0.004 0.000 3.173 22 C HA 0.743 5.203 4.460 0.001 0.000 0.310 22 C C -0.854 174.095 174.990 -0.069 0.000 1.306 22 C CA -1.046 57.916 59.018 -0.093 0.000 1.426 22 C CB 0.488 28.089 27.740 -0.231 0.000 1.800 22 C HN 0.518 nan 8.230 nan 0.000 0.470 23 L N 2.320 123.494 121.223 -0.083 0.000 2.317 23 L HA 0.786 5.126 4.340 0.001 0.000 0.281 23 L C 0.515 177.294 176.870 -0.152 0.000 1.024 23 L CA -0.139 54.662 54.840 -0.065 0.000 0.810 23 L CB 1.569 43.683 42.059 0.091 0.000 1.240 23 L HN 1.090 nan 8.230 nan 0.000 0.427 24 A N 1.679 124.360 122.820 -0.231 0.000 2.423 24 A HA 0.952 5.273 4.320 0.001 0.000 0.304 24 A C -0.466 176.969 177.584 -0.249 0.000 1.104 24 A CA -0.372 51.489 52.037 -0.292 0.000 0.757 24 A CB 2.056 20.796 19.000 -0.434 0.000 1.313 24 A HN 0.672 nan 8.150 nan 0.000 0.423 25 T N -1.282 113.236 114.554 -0.059 0.000 2.792 25 T HA 0.795 5.146 4.350 0.001 0.000 0.303 25 T C -3.361 171.401 174.700 0.103 0.000 1.310 25 T CA -1.670 60.483 62.100 0.089 0.000 1.007 25 T CB 1.858 70.742 68.868 0.027 0.000 1.335 25 T HN 0.467 nan 8.240 nan 0.000 0.504 26 P HA 0.260 nan 4.420 nan 0.000 0.279 26 P C -1.039 176.048 177.300 -0.355 0.000 1.239 26 P CA -0.495 62.395 63.100 -0.351 0.000 0.789 26 P CB 0.806 31.890 31.700 -1.027 0.000 0.933 27 K N 3.790 124.044 120.400 -0.244 0.000 2.253 27 K HA 0.269 4.590 4.320 0.001 0.000 0.277 27 K C -0.408 176.110 176.600 -0.138 0.000 1.053 27 K CA -0.831 55.347 56.287 -0.182 0.000 0.892 27 K CB 0.059 32.490 32.500 -0.115 0.000 1.102 27 K HN 0.305 nan 8.250 nan 0.000 0.469 28 I N 2.946 123.419 120.570 -0.162 0.000 2.519 28 I HA -0.023 4.147 4.170 0.001 0.000 0.287 28 I C 1.041 177.192 176.117 0.056 0.000 1.047 28 I CA 0.046 61.290 61.300 -0.093 0.000 1.381 28 I CB 0.730 38.574 38.000 -0.259 0.000 1.417 28 I HN 0.478 nan 8.210 nan 0.000 0.540 29 D N 4.493 124.973 120.400 0.134 0.000 3.060 29 D HA 0.239 4.879 4.640 0.001 0.000 0.245 29 D C 0.447 176.952 176.300 0.340 0.000 1.274 29 D CA 0.009 54.110 54.000 0.168 0.000 0.864 29 D CB -0.253 40.634 40.800 0.145 0.000 1.073 29 D HN 0.636 nan 8.370 nan 0.000 0.473 30 G N -0.364 108.616 108.800 0.300 0.000 2.849 30 G HA2 0.552 4.513 3.960 0.001 0.000 0.174 30 G HA3 0.552 4.513 3.960 0.001 0.000 0.174 30 G C -0.276 174.836 174.900 0.353 0.000 1.370 30 G CA -0.561 44.744 45.100 0.341 0.000 1.040 30 G HN 0.256 nan 8.290 nan 0.000 0.582 31 I N 0.394 121.108 120.570 0.240 0.000 2.436 31 I HA 0.344 4.515 4.170 0.001 0.000 0.289 31 I C -0.025 176.207 176.117 0.192 0.000 1.010 31 I CA -0.836 60.588 61.300 0.207 0.000 1.098 31 I CB 2.070 40.142 38.000 0.121 0.000 1.266 31 I HN 0.264 nan 8.210 nan 0.000 0.434 32 R N 4.063 124.690 120.500 0.212 0.000 2.623 32 R HA 0.300 4.640 4.340 0.001 0.000 0.271 32 R C -0.580 175.846 176.300 0.210 0.000 1.043 32 R CA 0.524 56.764 56.100 0.233 0.000 1.083 32 R CB 0.576 31.032 30.300 0.260 0.000 0.974 32 R HN 0.652 nan 8.270 nan 0.000 0.436 33 S N 3.213 119.044 115.700 0.218 0.000 2.652 33 S HA 0.447 4.917 4.470 0.001 0.000 0.273 33 S C -1.549 173.181 174.600 0.216 0.000 1.172 33 S CA -0.777 57.548 58.200 0.209 0.000 1.009 33 S CB 0.807 64.142 63.200 0.225 0.000 1.094 33 S HN 0.305 nan 8.310 nan 0.000 0.471 34 V N 4.963 124.962 119.914 0.142 0.000 2.630 34 V HA 0.570 4.690 4.120 0.001 0.000 0.305 34 V C 0.251 176.315 176.094 -0.049 0.000 1.046 34 V CA -0.898 61.466 62.300 0.107 0.000 0.934 34 V CB 1.855 33.782 31.823 0.174 0.000 1.003 34 V HN 0.790 nan 8.190 nan 0.000 0.451 35 K N 2.999 123.362 120.400 -0.061 0.000 2.264 35 K HA 0.432 4.752 4.320 0.001 0.000 0.277 35 K C -0.875 175.647 176.600 -0.129 0.000 1.067 35 K CA -0.411 55.793 56.287 -0.138 0.000 0.900 35 K CB 0.706 33.094 32.500 -0.186 0.000 1.124 35 K HN 0.640 nan 8.250 nan 0.000 0.469 36 Q N 2.919 122.609 119.800 -0.183 0.000 2.771 36 Q HA 0.203 4.544 4.340 0.001 0.000 0.247 36 Q C -0.393 175.522 176.000 -0.142 0.000 0.986 36 Q CA 0.074 55.775 55.803 -0.169 0.000 0.713 36 Q CB 1.098 29.659 28.738 -0.295 0.000 1.241 36 Q HN 0.938 nan 8.270 nan 0.000 0.488 37 T N 0.020 114.513 114.554 -0.102 0.000 12.892 37 T HA -0.326 4.024 4.350 0.001 0.000 0.418 37 T C 0.303 174.943 174.700 -0.100 0.000 1.450 37 T CA 2.214 64.263 62.100 -0.085 0.000 2.382 37 T CB -0.744 68.079 68.868 -0.075 0.000 2.816 37 T HN 0.735 nan 8.240 nan 0.000 0.702 38 Q N 0.288 120.015 119.800 -0.122 0.000 3.156 38 Q HA 0.775 5.116 4.340 0.001 0.000 0.301 38 Q C -0.832 175.076 176.000 -0.152 0.000 1.026 38 Q CA -1.263 54.465 55.803 -0.124 0.000 0.827 38 Q CB 0.933 29.608 28.738 -0.105 0.000 1.490 38 Q HN 0.245 nan 8.270 nan 0.000 0.492 39 M N 1.833 121.348 119.600 -0.142 0.000 2.108 39 M HA 0.439 4.920 4.480 0.001 0.000 0.354 39 M C -0.891 175.332 176.300 -0.129 0.000 1.229 39 M CA -0.152 55.064 55.300 -0.140 0.000 1.081 39 M CB 0.400 32.923 32.600 -0.128 0.000 1.606 39 M HN 0.584 nan 8.290 nan 0.000 0.467 40 L N 1.392 122.524 121.223 -0.152 0.000 2.313 40 L HA 0.640 4.980 4.340 0.001 0.000 0.268 40 L C 0.756 177.615 176.870 -0.019 0.000 1.010 40 L CA -0.763 53.986 54.840 -0.151 0.000 0.814 40 L CB 1.986 43.805 42.059 -0.400 0.000 1.304 40 L HN 0.780 nan 8.230 nan 0.000 0.441 41 S N 0.032 115.764 115.700 0.054 0.000 2.713 41 S HA 0.298 4.769 4.470 0.001 0.000 0.277 41 S C 0.969 175.734 174.600 0.274 0.000 1.168 41 S CA -0.554 57.730 58.200 0.140 0.000 0.994 41 S CB 1.318 64.586 63.200 0.113 0.000 1.054 41 S HN 0.699 nan 8.310 nan 0.000 0.555 42 R N 0.129 120.795 120.500 0.277 0.000 2.133 42 R HA -0.128 4.213 4.340 0.001 0.000 0.247 42 R C 1.478 178.049 176.300 0.453 0.000 1.151 42 R CA 2.012 58.314 56.100 0.337 0.000 0.971 42 R CB -1.069 29.378 30.300 0.245 0.000 0.866 42 R HN 0.903 nan 8.270 nan 0.000 0.447 43 T N -3.065 111.720 114.554 0.385 0.000 3.244 43 T HA 0.122 4.472 4.350 0.001 0.000 0.254 43 T C 0.182 175.066 174.700 0.308 0.000 1.024 43 T CA -0.398 61.941 62.100 0.399 0.000 0.920 43 T CB -0.086 68.919 68.868 0.228 0.000 1.042 43 T HN 0.215 nan 8.240 nan 0.000 0.572 44 F N 1.064 121.094 119.950 0.135 0.000 3.090 44 F HA -0.184 4.343 4.527 0.000 0.000 0.282 44 F C 0.475 176.237 175.800 -0.063 0.000 0.923 44 F CA 0.121 58.131 58.000 0.017 0.000 0.977 44 F CB -2.001 36.933 39.000 -0.110 0.000 0.954 44 F HN 0.372 nan 8.300 nan 0.000 0.695 45 K N 0.867 121.314 120.400 0.078 0.000 2.139 45 K HA 0.489 4.810 4.320 0.001 0.000 0.243 45 K C -2.314 174.272 176.600 -0.023 0.000 0.983 45 K CA -1.823 54.470 56.287 0.009 0.000 0.890 45 K CB 1.172 33.684 32.500 0.021 0.000 1.090 45 K HN -0.157 nan 8.250 nan 0.000 0.445 46 P HA 0.092 nan 4.420 nan 0.000 0.280 46 P C -0.347 176.926 177.300 -0.046 0.000 1.244 46 P CA -0.302 62.764 63.100 -0.058 0.000 0.784 46 P CB 0.484 32.149 31.700 -0.058 0.000 0.913 47 I N 4.827 125.362 120.570 -0.058 0.000 2.680 47 I HA -0.037 4.133 4.170 0.001 0.000 0.286 47 I C 2.218 178.291 176.117 -0.072 0.000 1.144 47 I CA 0.468 61.730 61.300 -0.063 0.000 1.370 47 I CB -0.567 37.382 38.000 -0.086 0.000 1.420 47 I HN 0.437 nan 8.210 nan 0.000 0.540 48 R N 4.121 124.587 120.500 -0.057 0.000 2.162 48 R HA -0.226 4.115 4.340 0.001 0.000 0.245 48 R C 1.049 177.313 176.300 -0.060 0.000 1.129 48 R CA 1.215 57.287 56.100 -0.046 0.000 0.940 48 R CB -0.462 29.820 30.300 -0.030 0.000 0.875 48 R HN 0.643 nan 8.270 nan 0.000 0.437 49 N N 2.003 120.637 118.700 -0.110 0.000 2.380 49 N HA -0.058 4.682 4.740 0.001 0.000 0.292 49 N C 0.165 175.587 175.510 -0.147 0.000 1.302 49 N CA 0.355 53.312 53.050 -0.156 0.000 1.007 49 N CB 0.601 38.870 38.487 -0.364 0.000 1.408 49 N HN 0.064 nan 8.380 nan 0.000 0.487 50 S N 2.439 118.099 115.700 -0.067 0.000 2.387 50 S HA -0.135 4.335 4.470 0.001 0.000 0.230 50 S C 1.999 176.564 174.600 -0.058 0.000 1.035 50 S CA 1.081 59.249 58.200 -0.053 0.000 1.014 50 S CB 0.023 63.213 63.200 -0.017 0.000 0.836 50 S HN 0.498 nan 8.310 nan 0.000 0.466 51 V N 1.916 121.802 119.914 -0.046 0.000 2.287 51 V HA -0.256 3.865 4.120 0.001 0.000 0.248 51 V C 2.221 178.271 176.094 -0.074 0.000 1.053 51 V CA 1.922 64.213 62.300 -0.016 0.000 1.027 51 V CB -0.682 31.181 31.823 0.066 0.000 0.646 51 V HN 0.473 nan 8.190 nan 0.000 0.447 52 M N -0.249 119.205 119.600 -0.244 0.000 2.064 52 M HA -0.143 4.337 4.480 0.001 0.000 0.260 52 M C 2.379 178.601 176.300 -0.129 0.000 1.073 52 M CA 1.895 57.026 55.300 -0.282 0.000 1.124 52 M CB -0.762 31.472 32.600 -0.610 0.000 1.326 52 M HN 0.369 nan 8.290 nan 0.000 0.410 53 N N 0.667 119.277 118.700 -0.150 0.000 2.036 53 N HA -0.244 4.496 4.740 0.001 0.000 0.199 53 N C 1.779 177.231 175.510 -0.097 0.000 1.036 53 N CA 1.703 54.682 53.050 -0.118 0.000 0.870 53 N CB -0.347 38.078 38.487 -0.104 0.000 1.055 53 N HN 0.208 nan 8.380 nan 0.000 0.436 54 R N 0.928 121.386 120.500 -0.070 0.000 2.080 54 R HA -0.089 4.251 4.340 0.001 0.000 0.236 54 R C 2.543 178.817 176.300 -0.044 0.000 1.137 54 R CA 1.030 57.102 56.100 -0.048 0.000 0.943 54 R CB -0.882 29.404 30.300 -0.023 0.000 0.846 54 R HN 0.331 nan 8.270 nan 0.000 0.431 55 L N 0.703 121.913 121.223 -0.022 0.000 1.989 55 L HA -0.235 4.105 4.340 0.001 0.000 0.211 55 L C 2.664 179.480 176.870 -0.089 0.000 1.071 55 L CA 1.411 56.240 54.840 -0.019 0.000 0.749 55 L CB -0.472 41.604 42.059 0.028 0.000 0.890 55 L HN 0.234 nan 8.230 nan 0.000 0.431 56 L N -0.957 120.194 121.223 -0.119 0.000 2.127 56 L HA -0.220 4.121 4.340 0.001 0.000 0.211 56 L C 2.525 179.235 176.870 -0.266 0.000 1.089 56 L CA 1.408 56.095 54.840 -0.254 0.000 0.757 56 L CB -0.739 41.132 42.059 -0.313 0.000 0.899 56 L HN 0.315 nan 8.230 nan 0.000 0.434 57 T N -0.894 113.549 114.554 -0.185 0.000 2.881 57 T HA -0.170 4.181 4.350 0.001 0.000 0.270 57 T C 1.659 176.280 174.700 -0.132 0.000 1.068 57 T CA 1.230 63.233 62.100 -0.162 0.000 1.131 57 T CB -0.105 68.695 68.868 -0.115 0.000 0.871 57 T HN 0.452 nan 8.240 nan 0.000 0.479 58 E N 0.247 120.388 120.200 -0.100 0.000 2.122 58 E HA 0.033 4.383 4.350 0.001 0.000 0.190 58 E C 1.929 178.491 176.600 -0.062 0.000 0.977 58 E CA 0.486 56.853 56.400 -0.054 0.000 0.820 58 E CB 0.046 29.741 29.700 -0.007 0.000 0.770 58 E HN 0.254 nan 8.360 nan 0.000 0.462 59 L N 0.566 121.722 121.223 -0.112 0.000 2.084 59 L HA 0.089 4.430 4.340 0.001 0.000 0.202 59 L C 1.159 177.870 176.870 -0.264 0.000 1.074 59 L CA 0.857 55.617 54.840 -0.134 0.000 0.757 59 L CB -0.957 41.004 42.059 -0.163 0.000 0.918 59 L HN 0.120 nan 8.230 nan 0.000 0.444 60 L N 2.590 123.554 121.223 -0.432 0.000 2.410 60 L HA 0.124 4.465 4.340 0.001 0.000 0.273 60 L C -1.913 174.650 176.870 -0.512 0.000 1.152 60 L CA -1.343 53.100 54.840 -0.661 0.000 0.855 60 L CB 0.428 42.014 42.059 -0.789 0.000 1.129 60 L HN 0.016 nan 8.230 nan 0.000 0.463 61 P HA 0.053 nan 4.420 nan 0.000 0.278 61 P C -0.686 176.494 177.300 -0.201 0.000 1.238 61 P CA -0.599 62.229 63.100 -0.452 0.000 0.794 61 P CB 0.923 32.060 31.700 -0.938 0.000 0.955 62 E N 1.978 122.137 120.200 -0.069 0.000 2.765 62 E HA 0.159 4.509 4.350 0.001 0.000 0.256 62 E C 1.063 177.718 176.600 0.092 0.000 0.935 62 E CA 1.707 58.099 56.400 -0.014 0.000 0.954 62 E CB -1.082 28.616 29.700 -0.002 0.000 0.908 62 E HN 0.794 nan 8.360 nan 0.000 0.500 63 G N 3.252 112.091 108.800 0.064 0.000 2.207 63 G HA2 -0.204 3.757 3.960 0.001 0.000 0.216 63 G HA3 -0.204 3.757 3.960 0.001 0.000 0.216 63 G C -0.130 174.959 174.900 0.315 0.000 1.053 63 G CA 0.068 45.248 45.100 0.133 0.000 0.764 63 G HN 0.526 nan 8.290 nan 0.000 0.495 64 S N -0.026 115.788 115.700 0.189 0.000 2.462 64 S HA 0.577 5.048 4.470 0.001 0.000 0.294 64 S C -0.484 174.271 174.600 0.258 0.000 1.144 64 S CA -0.442 57.916 58.200 0.263 0.000 1.088 64 S CB 1.860 64.879 63.200 -0.303 0.000 1.009 64 S HN 0.441 nan 8.310 nan 0.000 0.484 65 D N 1.214 121.844 120.400 0.384 0.000 2.375 65 D HA 0.773 5.413 4.640 0.001 0.000 0.247 65 D C 0.084 176.158 176.300 -0.377 0.000 1.061 65 D CA 0.028 54.145 54.000 0.194 0.000 0.834 65 D CB 1.462 42.529 40.800 0.445 0.000 1.247 65 D HN 0.685 nan 8.370 nan 0.000 0.489 66 G N 2.093 110.508 108.800 -0.641 0.000 2.427 66 G HA2 0.381 4.341 3.960 0.001 0.000 0.306 66 G HA3 0.381 4.341 3.960 0.001 0.000 0.306 66 G C -1.466 173.087 174.900 -0.578 0.000 1.280 66 G CA -0.689 43.627 45.100 -1.308 0.000 0.837 66 G HN 0.383 nan 8.290 nan 0.000 0.482 67 E N -0.540 119.361 120.200 -0.498 0.000 2.293 67 E HA 0.482 4.832 4.350 0.001 0.000 0.270 67 E C -0.788 175.786 176.600 -0.044 0.000 0.879 67 E CA -0.692 55.665 56.400 -0.072 0.000 0.756 67 E CB 2.822 32.633 29.700 0.186 0.000 1.208 67 E HN 0.363 nan 8.360 nan 0.000 0.428 68 I N 1.750 122.413 120.570 0.154 0.000 2.365 68 I HA 0.222 4.393 4.170 0.001 0.000 0.291 68 I C 0.143 176.411 176.117 0.252 0.000 1.004 68 I CA -0.048 61.413 61.300 0.269 0.000 1.311 68 I CB 1.321 39.453 38.000 0.219 0.000 1.401 68 I HN 0.232 nan 8.210 nan 0.000 0.491 69 S N 7.177 123.069 115.700 0.320 0.000 2.566 69 S HA 0.492 4.962 4.470 0.001 0.000 0.273 69 S C -0.903 173.879 174.600 0.304 0.000 1.157 69 S CA -0.742 57.641 58.200 0.305 0.000 0.938 69 S CB 1.073 64.500 63.200 0.378 0.000 1.087 69 S HN 0.358 nan 8.310 nan 0.000 0.474 70 I N 4.545 125.255 120.570 0.234 0.000 2.322 70 I HA 0.285 4.455 4.170 0.001 0.000 0.292 70 I C 0.747 176.985 176.117 0.202 0.000 1.060 70 I CA -0.298 61.136 61.300 0.223 0.000 1.309 70 I CB 0.386 38.489 38.000 0.172 0.000 1.415 70 I HN 0.689 nan 8.210 nan 0.000 0.492 71 E N 4.392 124.711 120.200 0.200 0.000 2.502 71 E HA 0.092 4.442 4.350 0.001 0.000 0.261 71 E C 1.364 178.038 176.600 0.122 0.000 0.974 71 E CA 0.926 57.428 56.400 0.169 0.000 0.936 71 E CB 0.597 30.384 29.700 0.143 0.000 0.926 71 E HN 0.892 nan 8.360 nan 0.000 0.459 72 G N 2.373 111.232 108.800 0.098 0.000 2.674 72 G HA2 -0.397 3.563 3.960 0.001 0.000 0.236 72 G HA3 -0.397 3.563 3.960 0.001 0.000 0.236 72 G C 0.663 175.606 174.900 0.073 0.000 1.178 72 G CA 0.662 45.803 45.100 0.069 0.000 0.721 72 G HN 0.909 nan 8.290 nan 0.000 0.515 73 A N 0.621 123.496 122.820 0.092 0.000 2.475 73 A HA 0.586 4.906 4.320 0.001 0.000 0.239 73 A C 1.209 178.851 177.584 0.096 0.000 1.087 73 A CA 1.559 53.648 52.037 0.087 0.000 0.779 73 A CB -0.100 18.956 19.000 0.094 0.000 1.036 73 A HN 2.000 nan 8.150 nan 0.000 0.506 74 T N -1.949 112.657 114.554 0.087 0.000 2.788 74 T HA 0.347 4.698 4.350 0.001 0.000 0.280 74 T C 0.822 175.615 174.700 0.156 0.000 0.984 74 T CA 0.376 62.544 62.100 0.114 0.000 0.972 74 T CB 0.259 69.181 68.868 0.089 0.000 1.039 74 T HN 0.602 nan 8.240 nan 0.000 0.530 75 F N 1.978 121.956 119.950 0.047 0.000 2.113 75 F HA -0.054 4.473 4.527 0.001 0.000 0.297 75 F C 2.737 178.567 175.800 0.051 0.000 1.103 75 F CA 1.745 59.779 58.000 0.058 0.000 1.248 75 F CB -0.587 38.447 39.000 0.057 0.000 0.999 75 F HN 0.598 nan 8.300 nan 0.000 0.475 76 Q N 0.109 119.935 119.800 0.043 0.000 2.197 76 Q HA -0.224 4.116 4.340 0.001 0.000 0.207 76 Q C 1.638 177.583 176.000 -0.092 0.000 0.984 76 Q CA 1.777 57.546 55.803 -0.056 0.000 0.869 76 Q CB -1.073 27.688 28.738 0.038 0.000 0.906 76 Q HN 0.461 nan 8.270 nan 0.000 0.426 77 D N 0.852 121.229 120.400 -0.038 0.000 2.084 77 D HA -0.071 4.569 4.640 0.001 0.000 0.196 77 D C 1.864 178.129 176.300 -0.059 0.000 0.985 77 D CA 1.807 55.796 54.000 -0.019 0.000 0.826 77 D CB -0.206 40.610 40.800 0.028 0.000 0.978 77 D HN 0.265 nan 8.370 nan 0.000 0.456 78 T N 0.622 115.126 114.554 -0.084 0.000 2.759 78 T HA -0.124 4.226 4.350 0.001 0.000 0.269 78 T C 1.990 176.560 174.700 -0.216 0.000 1.042 78 T CA 1.659 63.696 62.100 -0.105 0.000 1.140 78 T CB -0.533 68.301 68.868 -0.056 0.000 0.864 78 T HN 0.144 nan 8.240 nan 0.000 0.455 79 T N 1.537 115.867 114.554 -0.373 0.000 2.665 79 T HA -0.161 4.189 4.350 0.001 0.000 0.268 79 T C 2.303 176.891 174.700 -0.186 0.000 1.035 79 T CA 1.690 63.574 62.100 -0.360 0.000 1.151 79 T CB -0.527 68.084 68.868 -0.429 0.000 0.862 79 T HN 0.455 nan 8.240 nan 0.000 0.438 80 S N 1.023 116.645 115.700 -0.130 0.000 2.387 80 S HA 0.059 4.530 4.470 0.001 0.000 0.226 80 S C 2.232 176.775 174.600 -0.096 0.000 1.026 80 S CA 1.011 59.173 58.200 -0.063 0.000 0.972 80 S CB -0.461 62.735 63.200 -0.007 0.000 0.814 80 S HN 0.498 nan 8.310 nan 0.000 0.477 81 A N 0.143 122.884 122.820 -0.132 0.000 2.248 81 A HA 0.216 4.536 4.320 0.001 0.000 0.210 81 A C 1.686 178.991 177.584 -0.465 0.000 1.174 81 A CA 1.141 53.023 52.037 -0.258 0.000 0.750 81 A CB -0.267 18.658 19.000 -0.124 0.000 0.780 81 A HN 0.503 nan 8.150 nan 0.000 0.478 82 V N -1.966 117.769 119.914 -0.298 0.000 3.350 82 V HA 0.049 4.169 4.120 0.001 0.000 0.246 82 V C 1.744 177.737 176.094 -0.168 0.000 1.363 82 V CA 0.489 62.623 62.300 -0.276 0.000 1.162 82 V CB 0.004 31.708 31.823 -0.198 0.000 0.947 82 V HN 0.408 nan 8.190 nan 0.000 0.454 83 M N 0.422 119.954 119.600 -0.115 0.000 2.561 83 M HA 0.185 4.666 4.480 0.001 0.000 0.238 83 M C 0.543 176.831 176.300 -0.019 0.000 1.131 83 M CA 0.693 55.959 55.300 -0.056 0.000 1.046 83 M CB -0.680 31.895 32.600 -0.041 0.000 1.532 83 M HN 0.219 nan 8.290 nan 0.000 0.497 84 T N 0.303 114.856 114.554 -0.001 0.000 2.829 84 T HA 0.481 4.832 4.350 0.001 0.000 0.282 84 T C 0.896 175.690 174.700 0.158 0.000 0.990 84 T CA -0.589 61.579 62.100 0.114 0.000 1.028 84 T CB 1.762 70.795 68.868 0.276 0.000 0.951 84 T HN 0.390 nan 8.240 nan 0.000 0.460 85 G N 2.233 111.100 108.800 0.110 0.000 3.102 85 G HA2 0.127 4.088 3.960 0.001 0.000 0.264 85 G HA3 0.127 4.088 3.960 0.001 0.000 0.264 85 G C -0.089 174.878 174.900 0.111 0.000 0.788 85 G CA -0.222 44.924 45.100 0.077 0.000 2.029 85 G HN 0.676 nan 8.290 nan 0.000 0.608 86 H N 0.303 119.368 119.070 -0.009 0.000 2.886 86 H HA 0.122 4.678 4.556 0.001 0.000 0.329 86 H C 1.438 176.780 175.328 0.023 0.000 1.044 86 H CA 0.330 56.397 56.048 0.032 0.000 1.456 86 H CB 1.483 31.309 29.762 0.106 0.000 1.464 86 H HN 0.369 nan 8.280 nan 0.000 0.573 87 K N 1.894 122.335 120.400 0.067 0.000 2.098 87 K HA 0.047 4.368 4.320 0.001 0.000 0.203 87 K C 0.183 176.831 176.600 0.080 0.000 1.051 87 K CA 0.784 57.098 56.287 0.046 0.000 0.957 87 K CB 0.376 32.877 32.500 0.003 0.000 0.738 87 K HN 0.329 nan 8.250 nan 0.000 0.447 88 M N 0.410 120.072 119.600 0.103 0.000 2.151 88 M HA 0.241 4.721 4.480 0.001 0.000 0.290 88 M C -2.078 174.352 176.300 0.215 0.000 0.965 88 M CA -0.923 54.450 55.300 0.122 0.000 0.930 88 M CB 1.505 34.141 32.600 0.059 0.000 1.560 88 M HN 0.050 nan 8.290 nan 0.000 0.438 89 Y N 5.280 125.640 120.300 0.100 0.000 2.376 89 Y HA 0.500 5.050 4.550 0.001 0.000 0.326 89 Y C 0.169 176.115 175.900 0.077 0.000 0.970 89 Y CA -0.205 57.953 58.100 0.096 0.000 1.248 89 Y CB 1.056 39.499 38.460 -0.028 0.000 1.117 89 Y HN 0.834 nan 8.280 nan 0.000 0.476 90 N N 3.673 122.260 118.700 -0.188 0.000 2.402 90 N HA 0.076 4.817 4.740 0.001 0.000 0.174 90 N C 0.558 176.001 175.510 -0.111 0.000 1.027 90 N CA 0.543 53.545 53.050 -0.080 0.000 0.891 90 N CB 0.119 38.566 38.487 -0.067 0.000 1.016 90 N HN 0.594 nan 8.380 nan 0.000 0.439 91 A N 1.993 124.558 122.820 -0.424 0.000 2.547 91 A HA 0.040 4.360 4.320 0.001 0.000 0.233 91 A C 0.550 178.266 177.584 0.220 0.000 1.067 91 A CA 0.251 52.169 52.037 -0.198 0.000 0.763 91 A CB 0.268 19.040 19.000 -0.381 0.000 1.007 91 A HN 0.132 nan 8.150 nan 0.000 0.506 92 K N -0.408 120.130 120.400 0.230 0.000 2.107 92 K HA 0.598 4.918 4.320 0.001 0.000 0.251 92 K C -0.690 176.183 176.600 0.455 0.000 1.012 92 K CA 0.209 56.664 56.287 0.280 0.000 0.920 92 K CB 0.682 33.258 32.500 0.127 0.000 1.033 92 K HN 0.711 nan 8.250 nan 0.000 0.478 93 F N -3.005 117.011 119.950 0.111 0.000 2.746 93 F HA 0.389 4.917 4.527 0.001 0.000 0.311 93 F C -1.311 174.519 175.800 0.051 0.000 1.135 93 F CA -1.020 57.034 58.000 0.090 0.000 0.954 93 F CB 0.957 39.997 39.000 0.066 0.000 1.276 93 F HN 0.297 nan 8.300 nan 0.000 0.440 94 S N 0.975 116.725 115.700 0.083 0.000 2.664 94 S HA 0.638 5.109 4.470 0.001 0.000 0.304 94 S C -2.035 172.636 174.600 0.119 0.000 1.099 94 S CA -0.742 57.423 58.200 -0.059 0.000 1.003 94 S CB 1.893 65.047 63.200 -0.078 0.000 1.092 94 S HN 0.782 nan 8.310 nan 0.000 0.525 95 Y N 1.233 121.447 120.300 -0.143 0.000 2.322 95 Y HA 0.444 4.994 4.550 0.000 0.000 0.324 95 Y C -1.896 173.970 175.900 -0.057 0.000 1.027 95 Y CA -0.877 57.212 58.100 -0.018 0.000 1.179 95 Y CB 0.511 38.928 38.460 -0.072 0.000 1.136 95 Y HN 0.638 nan 8.280 nan 0.000 0.449 96 Y N 5.522 125.645 120.300 -0.295 0.000 2.539 96 Y HA 0.098 4.649 4.550 0.000 0.000 0.352 96 Y C -0.442 175.303 175.900 -0.259 0.000 1.004 96 Y CA -0.291 57.742 58.100 -0.112 0.000 1.278 96 Y CB 0.227 38.710 38.460 0.039 0.000 1.136 96 Y HN 0.628 nan 8.280 nan 0.000 0.528 97 W N 7.687 128.920 121.300 -0.111 0.000 2.481 97 W HA 0.184 4.845 4.660 0.001 0.000 0.320 97 W C -0.459 176.073 176.519 0.023 0.000 1.209 97 W CA -1.926 55.367 57.345 -0.086 0.000 1.400 97 W CB -0.079 29.428 29.460 0.079 0.000 1.361 97 W HN 0.564 nan 8.180 nan 0.000 0.456 98 F N 1.636 121.755 119.950 0.281 0.000 2.728 98 F HA 0.404 4.932 4.527 0.000 0.000 0.314 98 F C -0.193 175.698 175.800 0.153 0.000 1.094 98 F CA -0.622 57.465 58.000 0.145 0.000 1.217 98 F CB -0.127 38.963 39.000 0.150 0.000 1.056 98 F HN 0.014 nan 8.300 nan 0.000 0.577 99 D N -0.794 119.831 120.400 0.376 0.000 2.602 99 D HA 0.317 4.957 4.640 0.001 0.000 0.236 99 D C -2.283 174.250 176.300 0.389 0.000 1.209 99 D CA -0.322 53.951 54.000 0.455 0.000 0.831 99 D CB 2.619 43.875 40.800 0.760 0.000 1.478 99 D HN -0.067 nan 8.370 nan 0.000 0.438 100 Y N 1.506 121.908 120.300 0.170 0.000 2.298 100 Y HA 0.373 4.923 4.550 0.000 0.000 0.322 100 Y C -1.722 174.231 175.900 0.088 0.000 1.138 100 Y CA -0.788 57.404 58.100 0.153 0.000 1.127 100 Y CB 1.077 39.545 38.460 0.014 0.000 1.178 100 Y HN 0.087 nan 8.280 nan 0.000 0.428 101 V N 6.918 126.817 119.914 -0.025 0.000 2.277 101 V HA 0.191 4.312 4.120 0.001 0.000 0.269 101 V C 0.949 176.834 176.094 -0.347 0.000 1.036 101 V CA 0.459 62.637 62.300 -0.203 0.000 0.821 101 V CB 0.588 32.285 31.823 -0.211 0.000 1.052 101 V HN 0.942 nan 8.190 nan 0.000 0.462 102 T N 0.566 114.814 114.554 -0.509 0.000 2.735 102 T HA -0.088 4.262 4.350 0.001 0.000 0.256 102 T C 0.945 175.537 174.700 -0.180 0.000 1.042 102 T CA 1.495 63.333 62.100 -0.438 0.000 1.147 102 T CB 0.066 68.684 68.868 -0.416 0.000 0.865 102 T HN 0.694 nan 8.240 nan 0.000 0.421 103 D N -0.065 120.259 120.400 -0.127 0.000 3.045 103 D HA 0.077 4.717 4.640 0.001 0.000 0.196 103 D C -0.240 176.044 176.300 -0.026 0.000 1.520 103 D CA -0.280 53.687 54.000 -0.055 0.000 1.466 103 D CB -0.559 40.218 40.800 -0.037 0.000 1.152 103 D HN 0.264 nan 8.370 nan 0.000 0.254 104 D N 2.609 122.993 120.400 -0.027 0.000 2.316 104 D HA 0.165 4.806 4.640 0.001 0.000 0.245 104 D C -1.560 174.731 176.300 -0.017 0.000 1.171 104 D CA -1.908 52.086 54.000 -0.010 0.000 0.856 104 D CB 1.798 42.591 40.800 -0.011 0.000 1.090 104 D HN -0.035 nan 8.370 nan 0.000 0.476 105 P HA 0.008 nan 4.420 nan 0.000 0.252 105 P C 0.778 178.046 177.300 -0.053 0.000 1.265 105 P CA 0.299 63.376 63.100 -0.037 0.000 0.775 105 P CB 0.215 31.846 31.700 -0.115 0.000 1.128 106 L N -1.277 119.923 121.223 -0.038 0.000 2.766 106 L HA 0.250 4.590 4.340 0.001 0.000 0.242 106 L C 1.198 178.063 176.870 -0.009 0.000 1.136 106 L CA -0.279 54.540 54.840 -0.035 0.000 0.933 106 L CB 0.137 42.172 42.059 -0.040 0.000 1.241 106 L HN -0.117 nan 8.230 nan 0.000 0.522 107 K N 2.238 122.639 120.400 0.003 0.000 2.379 107 K HA 0.116 4.436 4.320 0.001 0.000 0.284 107 K C -0.097 176.522 176.600 0.031 0.000 1.044 107 K CA -0.321 55.970 56.287 0.006 0.000 0.974 107 K CB 0.611 33.106 32.500 -0.008 0.000 0.962 107 K HN -0.029 nan 8.250 nan 0.000 0.474 108 K N 3.410 123.825 120.400 0.025 0.000 2.569 108 K HA -0.197 4.124 4.320 0.001 0.000 0.280 108 K C 0.758 177.406 176.600 0.079 0.000 0.984 108 K CA 0.223 56.540 56.287 0.049 0.000 1.064 108 K CB 0.089 32.606 32.500 0.028 0.000 0.866 108 K HN 0.500 nan 8.250 nan 0.000 0.492 109 Y N 4.688 124.986 120.300 -0.004 0.000 2.062 109 Y HA -0.338 4.213 4.550 0.001 0.000 0.276 109 Y C 1.601 177.503 175.900 0.002 0.000 1.189 109 Y CA 2.226 60.330 58.100 0.006 0.000 1.130 109 Y CB -0.298 38.151 38.460 -0.018 0.000 0.959 109 Y HN 0.625 nan 8.280 nan 0.000 0.499 110 I N -1.230 119.276 120.570 -0.107 0.000 2.194 110 I HA -0.340 3.831 4.170 0.001 0.000 0.246 110 I C 1.914 177.922 176.117 -0.182 0.000 1.093 110 I CA 2.028 63.212 61.300 -0.193 0.000 1.355 110 I CB -0.848 37.119 38.000 -0.055 0.000 1.046 110 I HN 0.178 nan 8.210 nan 0.000 0.413 111 D N 1.318 121.659 120.400 -0.098 0.000 2.117 111 D HA -0.111 4.529 4.640 0.001 0.000 0.198 111 D C 2.417 178.666 176.300 -0.084 0.000 0.982 111 D CA 1.119 55.077 54.000 -0.070 0.000 0.828 111 D CB -0.256 40.524 40.800 -0.033 0.000 0.967 111 D HN 0.464 nan 8.370 nan 0.000 0.464 112 R N 0.649 121.092 120.500 -0.095 0.000 2.120 112 R HA -0.057 4.283 4.340 0.001 0.000 0.234 112 R C 2.418 178.645 176.300 -0.121 0.000 1.123 112 R CA 0.543 56.603 56.100 -0.067 0.000 0.975 112 R CB -0.371 29.940 30.300 0.018 0.000 0.866 112 R HN 0.124 nan 8.270 nan 0.000 0.446 113 V N 1.077 120.820 119.914 -0.285 0.000 2.307 113 V HA -0.208 3.912 4.120 0.001 0.000 0.245 113 V C 2.243 178.227 176.094 -0.184 0.000 1.045 113 V CA 1.883 63.991 62.300 -0.319 0.000 1.024 113 V CB -0.452 31.094 31.823 -0.461 0.000 0.651 113 V HN 0.219 nan 8.190 nan 0.000 0.449 114 E N 0.928 121.047 120.200 -0.134 0.000 2.097 114 E HA -0.259 4.091 4.350 0.001 0.000 0.196 114 E C 1.721 178.317 176.600 -0.007 0.000 1.000 114 E CA 1.928 58.290 56.400 -0.064 0.000 0.804 114 E CB -0.403 29.269 29.700 -0.047 0.000 0.740 114 E HN 0.642 nan 8.360 nan 0.000 0.454 115 D N -0.758 119.654 120.400 0.021 0.000 2.149 115 D HA -0.160 4.481 4.640 0.001 0.000 0.198 115 D C 1.850 178.302 176.300 0.253 0.000 0.990 115 D CA 1.198 55.278 54.000 0.134 0.000 0.839 115 D CB -0.163 40.684 40.800 0.079 0.000 0.948 115 D HN 0.264 nan 8.370 nan 0.000 0.460 116 M N 0.120 119.765 119.600 0.074 0.000 2.156 116 M HA -0.138 4.343 4.480 0.001 0.000 0.264 116 M C 1.584 177.773 176.300 -0.185 0.000 1.067 116 M CA 1.401 56.524 55.300 -0.295 0.000 1.131 116 M CB 0.160 32.311 32.600 -0.749 0.000 1.368 116 M HN -0.161 nan 8.290 nan 0.000 0.416 117 K N 0.197 120.534 120.400 -0.105 0.000 2.057 117 K HA -0.136 4.184 4.320 0.001 0.000 0.207 117 K C 1.562 178.192 176.600 0.050 0.000 1.049 117 K CA 2.006 58.273 56.287 -0.034 0.000 0.931 117 K CB -0.512 31.966 32.500 -0.037 0.000 0.714 117 K HN 0.543 nan 8.250 nan 0.000 0.440 118 N N 0.123 118.873 118.700 0.084 0.000 2.069 118 N HA -0.218 4.523 4.740 0.001 0.000 0.191 118 N C 1.839 177.457 175.510 0.180 0.000 1.031 118 N CA 1.094 54.213 53.050 0.114 0.000 0.852 118 N CB -0.243 38.319 38.487 0.124 0.000 1.018 118 N HN 0.157 nan 8.380 nan 0.000 0.423 119 Y N 1.924 122.319 120.300 0.159 0.000 2.193 119 Y HA -0.210 4.340 4.550 0.000 0.000 0.285 119 Y C 1.941 177.995 175.900 0.255 0.000 1.166 119 Y CA 1.379 59.632 58.100 0.254 0.000 1.181 119 Y CB -0.200 38.417 38.460 0.261 0.000 0.976 119 Y HN 0.077 nan 8.280 nan 0.000 0.520 120 I N -1.063 119.667 120.570 0.266 0.000 2.179 120 I HA -0.340 3.830 4.170 0.001 0.000 0.242 120 I C 2.180 178.309 176.117 0.021 0.000 1.088 120 I CA 1.810 63.201 61.300 0.153 0.000 1.357 120 I CB -0.856 37.231 38.000 0.146 0.000 1.051 120 I HN 0.154 nan 8.210 nan 0.000 0.409 121 T N 0.643 115.208 114.554 0.019 0.000 2.737 121 T HA -0.142 4.208 4.350 0.001 0.000 0.269 121 T C 1.878 176.523 174.700 -0.090 0.000 1.040 121 T CA 1.436 63.523 62.100 -0.022 0.000 1.142 121 T CB -0.386 68.478 68.868 -0.006 0.000 0.861 121 T HN 0.163 nan 8.240 nan 0.000 0.456 122 V N 0.349 120.171 119.914 -0.154 0.000 2.719 122 V HA -0.006 4.114 4.120 0.001 0.000 0.252 122 V C 0.594 176.293 176.094 -0.658 0.000 1.065 122 V CA 1.156 63.230 62.300 -0.377 0.000 1.086 122 V CB -0.580 30.980 31.823 -0.437 0.000 0.700 122 V HN 0.593 nan 8.190 nan 0.000 0.467 123 H N -1.535 117.335 119.070 -0.334 0.000 2.535 123 H HA 0.298 4.854 4.556 0.001 0.000 0.232 123 H C -2.070 172.891 175.328 -0.611 0.000 1.405 123 H CA -1.687 54.025 56.048 -0.561 0.000 1.224 123 H CB 0.366 29.684 29.762 -0.740 0.000 1.763 123 H HN 0.187 nan 8.280 nan 0.000 0.529 124 P HA -0.265 nan 4.420 nan 0.000 0.217 124 P C 1.553 178.802 177.300 -0.086 0.000 1.148 124 P CA 1.425 64.471 63.100 -0.090 0.000 0.834 124 P CB 0.101 31.798 31.700 -0.007 0.000 0.783 125 H N -0.167 118.924 119.070 0.034 0.000 2.457 125 H HA -0.124 4.432 4.556 0.001 0.000 0.297 125 H C 1.873 177.226 175.328 0.043 0.000 1.092 125 H CA 1.449 57.513 56.048 0.027 0.000 1.309 125 H CB -1.534 28.237 29.762 0.015 0.000 1.382 125 H HN 0.252 nan 8.280 nan 0.000 0.535 126 I N -0.229 120.255 120.570 -0.144 0.000 2.208 126 I HA -0.202 3.969 4.170 0.001 0.000 0.245 126 I C 1.902 178.029 176.117 0.015 0.000 1.097 126 I CA 1.401 62.683 61.300 -0.030 0.000 1.363 126 I CB -0.586 37.368 38.000 -0.077 0.000 1.051 126 I HN 0.046 nan 8.210 nan 0.000 0.413 127 L N 1.042 122.276 121.223 0.017 0.000 2.645 127 L HA 0.134 4.475 4.340 0.001 0.000 0.235 127 L C 1.285 178.177 176.870 0.037 0.000 1.150 127 L CA 0.244 55.103 54.840 0.032 0.000 0.911 127 L CB -0.475 41.611 42.059 0.044 0.000 1.077 127 L HN 0.329 nan 8.230 nan 0.000 0.438 128 E N -2.206 118.027 120.200 0.055 0.000 2.601 128 E HA 0.094 4.444 4.350 0.001 0.000 0.219 128 E C 0.272 176.910 176.600 0.065 0.000 0.964 128 E CA -0.163 56.269 56.400 0.053 0.000 1.050 128 E CB 0.240 29.971 29.700 0.052 0.000 1.068 128 E HN 0.274 nan 8.360 nan 0.000 0.496 129 H N 1.148 120.209 119.070 -0.014 0.000 3.038 129 H HA 0.034 4.590 4.556 0.000 0.000 0.338 129 H C 1.158 176.465 175.328 -0.035 0.000 1.041 129 H CA 0.958 56.991 56.048 -0.026 0.000 1.394 129 H CB 1.093 30.818 29.762 -0.062 0.000 1.357 129 H HN 0.074 nan 8.280 nan 0.000 0.600 130 A N 4.098 126.944 122.820 0.043 0.000 1.933 130 A HA -0.167 4.153 4.320 0.001 0.000 0.218 130 A C 2.290 180.002 177.584 0.213 0.000 1.175 130 A CA 1.825 53.922 52.037 0.100 0.000 0.628 130 A CB -0.201 18.793 19.000 -0.011 0.000 0.814 130 A HN 0.860 nan 8.150 nan 0.000 0.444 131 Q N -0.861 119.210 119.800 0.452 0.000 2.389 131 Q HA 0.152 4.492 4.340 0.001 0.000 0.198 131 Q C -0.213 175.663 176.000 -0.206 0.000 0.967 131 Q CA 0.377 56.250 55.803 0.117 0.000 0.863 131 Q CB 0.413 29.247 28.738 0.159 0.000 0.987 131 Q HN 0.310 nan 8.270 nan 0.000 0.557 132 V N 3.307 122.872 119.914 -0.582 0.000 2.439 132 V HA 0.129 4.249 4.120 0.001 0.000 0.271 132 V C -0.118 175.705 176.094 -0.452 0.000 1.040 132 V CA 0.140 61.910 62.300 -0.883 0.000 1.002 132 V CB 0.702 31.937 31.823 -0.981 0.000 1.000 132 V HN 0.162 nan 8.190 nan 0.000 0.477 133 K N 6.274 126.449 120.400 -0.375 0.000 2.268 133 K HA 0.461 4.782 4.320 0.001 0.000 0.276 133 K C -0.587 175.907 176.600 -0.178 0.000 1.080 133 K CA -0.511 55.662 56.287 -0.190 0.000 0.910 133 K CB 0.520 32.941 32.500 -0.132 0.000 1.163 133 K HN 0.641 nan 8.250 nan 0.000 0.465 134 I N 6.340 126.844 120.570 -0.110 0.000 2.416 134 I HA 0.171 4.341 4.170 0.001 0.000 0.288 134 I C -0.051 176.059 176.117 -0.012 0.000 1.051 134 I CA -0.447 60.831 61.300 -0.035 0.000 1.375 134 I CB 0.809 38.794 38.000 -0.025 0.000 1.407 134 I HN 0.472 nan 8.210 nan 0.000 0.516 135 I N 8.768 129.304 120.570 -0.056 0.000 2.390 135 I HA 0.305 4.475 4.170 0.001 0.000 0.283 135 I C -2.435 173.758 176.117 0.125 0.000 1.016 135 I CA -1.977 59.285 61.300 -0.065 0.000 1.151 135 I CB 1.355 39.108 38.000 -0.412 0.000 1.293 135 I HN 0.244 nan 8.210 nan 0.000 0.458 136 P HA 0.185 nan 4.420 nan 0.000 0.276 136 P C -0.543 176.848 177.300 0.152 0.000 1.253 136 P CA -0.083 63.121 63.100 0.172 0.000 0.766 136 P CB 0.524 32.283 31.700 0.100 0.000 0.845 137 L N 5.095 126.428 121.223 0.183 0.000 2.389 137 L HA 0.250 4.591 4.340 0.001 0.000 0.265 137 L C 0.179 177.123 176.870 0.124 0.000 1.167 137 L CA -0.670 54.286 54.840 0.193 0.000 1.045 137 L CB -0.146 42.079 42.059 0.275 0.000 1.351 137 L HN 0.213 nan 8.230 nan 0.000 0.419 138 I N 4.412 125.028 120.570 0.076 0.000 2.452 138 I HA 0.168 4.338 4.170 0.001 0.000 0.287 138 I C -1.389 174.765 176.117 0.061 0.000 1.079 138 I CA -2.246 59.072 61.300 0.030 0.000 1.387 138 I CB -0.110 37.898 38.000 0.012 0.000 1.404 138 I HN 0.287 nan 8.210 nan 0.000 0.522 139 P HA 0.126 nan 4.420 nan 0.000 0.270 139 P C -0.524 176.778 177.300 0.003 0.000 1.227 139 P CA -0.089 63.056 63.100 0.075 0.000 0.788 139 P CB 1.143 32.975 31.700 0.220 0.000 0.926 140 V N 0.931 120.789 119.914 -0.093 0.000 2.628 140 V HA 0.250 4.371 4.120 0.001 0.000 0.306 140 V C 0.491 176.505 176.094 -0.134 0.000 1.045 140 V CA -0.707 61.520 62.300 -0.121 0.000 0.905 140 V CB 1.459 33.146 31.823 -0.226 0.000 0.997 140 V HN 0.563 nan 8.190 nan 0.000 0.436 141 E N 2.695 122.857 120.200 -0.065 0.000 2.180 141 E HA 0.368 4.719 4.350 0.001 0.000 0.283 141 E C -1.322 175.258 176.600 -0.034 0.000 1.061 141 E CA -0.486 55.892 56.400 -0.037 0.000 0.861 141 E CB 0.835 30.531 29.700 -0.006 0.000 1.056 141 E HN 0.423 nan 8.360 nan 0.000 0.407 142 I N 4.751 125.312 120.570 -0.014 0.000 2.354 142 I HA 0.119 4.290 4.170 0.001 0.000 0.292 142 I C 0.747 176.966 176.117 0.170 0.000 0.989 142 I CA -0.210 61.123 61.300 0.055 0.000 1.188 142 I CB 1.423 39.462 38.000 0.066 0.000 1.342 142 I HN 0.505 nan 8.210 nan 0.000 0.457 143 N N 5.097 123.852 118.700 0.091 0.000 2.282 143 N HA 0.132 4.872 4.740 0.001 0.000 0.185 143 N C -0.500 174.852 175.510 -0.264 0.000 1.099 143 N CA 0.177 53.254 53.050 0.044 0.000 0.878 143 N CB 0.296 38.775 38.487 -0.013 0.000 0.993 143 N HN 0.751 nan 8.380 nan 0.000 0.481 144 N N -0.592 117.807 118.700 -0.502 0.000 3.043 144 N HA 0.099 4.839 4.740 0.001 0.000 0.243 144 N C 0.528 175.634 175.510 -0.672 0.000 1.347 144 N CA -0.503 51.880 53.050 -1.110 0.000 0.896 144 N CB 0.799 38.949 38.487 -0.561 0.000 1.501 144 N HN -0.262 nan 8.380 nan 0.000 0.504 145 I N 0.573 120.758 120.570 -0.641 0.000 2.147 145 I HA -0.380 3.791 4.170 0.001 0.000 0.245 145 I C 2.089 178.183 176.117 -0.038 0.000 1.059 145 I CA 2.282 63.529 61.300 -0.089 0.000 1.320 145 I CB -0.655 37.320 38.000 -0.041 0.000 1.021 145 I HN 0.640 nan 8.210 nan 0.000 0.415 146 T N 0.261 114.759 114.554 -0.093 0.000 2.595 146 T HA -0.219 4.131 4.350 0.001 0.000 0.264 146 T C 1.758 176.458 174.700 -0.001 0.000 1.058 146 T CA 1.768 63.843 62.100 -0.040 0.000 1.166 146 T CB -0.362 68.472 68.868 -0.057 0.000 0.863 146 T HN 0.457 nan 8.240 nan 0.000 0.415 147 E N 0.735 120.926 120.200 -0.016 0.000 2.097 147 E HA -0.124 4.226 4.350 0.001 0.000 0.196 147 E C 2.303 178.965 176.600 0.104 0.000 1.000 147 E CA 0.820 57.242 56.400 0.037 0.000 0.804 147 E CB -0.366 29.343 29.700 0.017 0.000 0.740 147 E HN 0.375 nan 8.360 nan 0.000 0.454 148 L N 1.006 122.303 121.223 0.123 0.000 1.955 148 L HA -0.245 4.096 4.340 0.001 0.000 0.213 148 L C 2.505 179.479 176.870 0.174 0.000 1.072 148 L CA 1.293 56.242 54.840 0.182 0.000 0.755 148 L CB -0.322 41.873 42.059 0.227 0.000 0.888 148 L HN 0.209 nan 8.230 nan 0.000 0.432 149 L N -0.539 120.755 121.223 0.118 0.000 2.089 149 L HA -0.308 4.032 4.340 0.001 0.000 0.213 149 L C 2.614 179.536 176.870 0.088 0.000 1.079 149 L CA 1.524 56.418 54.840 0.089 0.000 0.758 149 L CB -0.669 41.423 42.059 0.055 0.000 0.891 149 L HN 0.452 nan 8.230 nan 0.000 0.433 150 Q N -0.334 119.523 119.800 0.095 0.000 2.050 150 Q HA -0.255 4.085 4.340 0.001 0.000 0.202 150 Q C 2.116 178.184 176.000 0.114 0.000 0.980 150 Q CA 1.815 57.671 55.803 0.087 0.000 0.840 150 Q CB -0.539 28.250 28.738 0.084 0.000 0.898 150 Q HN 0.470 nan 8.270 nan 0.000 0.424 151 Y N 1.077 121.402 120.300 0.041 0.000 2.165 151 Y HA -0.227 4.324 4.550 0.001 0.000 0.286 151 Y C 2.135 178.067 175.900 0.053 0.000 1.155 151 Y CA 2.264 60.392 58.100 0.047 0.000 1.164 151 Y CB -0.246 38.240 38.460 0.044 0.000 0.978 151 Y HN 0.362 nan 8.280 nan 0.000 0.513 152 E N -0.190 120.063 120.200 0.087 0.000 2.058 152 E HA -0.265 4.085 4.350 0.001 0.000 0.194 152 E C 2.380 178.963 176.600 -0.028 0.000 0.997 152 E CA 1.384 57.797 56.400 0.020 0.000 0.801 152 E CB -0.137 29.607 29.700 0.073 0.000 0.746 152 E HN 0.450 nan 8.360 nan 0.000 0.450 153 R N 0.470 120.966 120.500 -0.006 0.000 2.091 153 R HA -0.148 4.193 4.340 0.001 0.000 0.238 153 R C 2.032 178.308 176.300 -0.040 0.000 1.136 153 R CA 1.636 57.729 56.100 -0.012 0.000 0.959 153 R CB -0.227 30.075 30.300 0.003 0.000 0.856 153 R HN 0.346 nan 8.270 nan 0.000 0.437 154 D N 0.247 120.600 120.400 -0.079 0.000 2.081 154 D HA -0.152 4.489 4.640 0.001 0.000 0.194 154 D C 2.063 178.307 176.300 -0.093 0.000 0.986 154 D CA 1.912 55.854 54.000 -0.097 0.000 0.837 154 D CB -0.542 40.173 40.800 -0.142 0.000 0.985 154 D HN 0.164 nan 8.370 nan 0.000 0.448 155 V N 0.075 119.869 119.914 -0.199 0.000 2.380 155 V HA -0.241 3.879 4.120 0.001 0.000 0.251 155 V C 2.626 178.805 176.094 0.140 0.000 1.063 155 V CA 1.364 63.687 62.300 0.039 0.000 1.055 155 V CB -1.129 30.621 31.823 -0.120 0.000 0.657 155 V HN 0.120 nan 8.190 nan 0.000 0.455 156 L N 1.712 122.953 121.223 0.030 0.000 2.017 156 L HA -0.138 4.203 4.340 0.001 0.000 0.208 156 L C 3.084 179.934 176.870 -0.033 0.000 1.073 156 L CA 2.084 56.938 54.840 0.022 0.000 0.745 156 L CB -0.833 41.233 42.059 0.011 0.000 0.894 156 L HN 0.638 nan 8.230 nan 0.000 0.432 157 S N -0.211 115.466 115.700 -0.038 0.000 2.400 157 S HA -0.217 4.254 4.470 0.001 0.000 0.232 157 S C 1.721 176.266 174.600 -0.091 0.000 1.025 157 S CA 1.026 59.194 58.200 -0.054 0.000 0.993 157 S CB -0.383 62.795 63.200 -0.036 0.000 0.808 157 S HN 0.386 nan 8.310 nan 0.000 0.478 158 K N 1.140 121.472 120.400 -0.112 0.000 2.522 158 K HA 0.239 4.559 4.320 0.001 0.000 0.194 158 K C 0.887 177.185 176.600 -0.502 0.000 1.026 158 K CA 0.318 56.464 56.287 -0.235 0.000 1.119 158 K CB -0.432 31.978 32.500 -0.151 0.000 0.856 158 K HN 0.588 nan 8.250 nan 0.000 0.513 159 G N 1.604 110.203 108.800 -0.336 0.000 2.289 159 G HA2 -0.265 3.696 3.960 0.001 0.000 0.280 159 G HA3 -0.265 3.696 3.960 0.001 0.000 0.280 159 G C -0.304 174.364 174.900 -0.386 0.000 1.089 159 G CA -0.286 44.619 45.100 -0.325 0.000 0.939 159 G HN 0.238 nan 8.290 nan 0.000 0.499 160 F N -1.101 118.840 119.950 -0.014 0.000 2.523 160 F HA 0.502 5.029 4.527 0.001 0.000 0.329 160 F C 1.522 177.347 175.800 0.042 0.000 1.061 160 F CA -0.600 57.394 58.000 -0.010 0.000 0.967 160 F CB 1.334 40.308 39.000 -0.044 0.000 1.218 160 F HN 0.136 nan 8.300 nan 0.000 0.480 161 E N 0.830 121.210 120.200 0.301 0.000 2.153 161 E HA 0.087 4.438 4.350 0.001 0.000 0.194 161 E C 0.760 177.522 176.600 0.270 0.000 0.988 161 E CA 1.110 57.693 56.400 0.305 0.000 0.811 161 E CB 0.161 29.972 29.700 0.186 0.000 0.746 161 E HN 0.870 nan 8.360 nan 0.000 0.466 162 G N -0.893 107.999 108.800 0.153 0.000 2.435 162 G HA2 0.274 4.234 3.960 0.001 0.000 0.228 162 G HA3 0.274 4.234 3.960 0.001 0.000 0.228 162 G C -1.717 173.206 174.900 0.039 0.000 1.198 162 G CA -0.137 45.021 45.100 0.097 0.000 0.948 162 G HN 0.217 nan 8.290 nan 0.000 0.487 163 V N 0.654 120.582 119.914 0.023 0.000 2.760 163 V HA 0.760 4.880 4.120 0.001 0.000 0.309 163 V C -1.051 175.024 176.094 -0.030 0.000 1.077 163 V CA -0.956 61.370 62.300 0.044 0.000 0.910 163 V CB 1.801 33.727 31.823 0.172 0.000 1.008 163 V HN 0.697 nan 8.190 nan 0.000 0.424 164 M N 7.072 126.627 119.600 -0.076 0.000 2.129 164 M HA 0.544 5.025 4.480 0.001 0.000 0.348 164 M C -0.565 175.628 176.300 -0.179 0.000 1.116 164 M CA -0.266 54.934 55.300 -0.167 0.000 1.022 164 M CB 0.760 33.206 32.600 -0.257 0.000 1.599 164 M HN 0.459 nan 8.290 nan 0.000 0.449 165 I N 4.186 124.639 120.570 -0.195 0.000 2.321 165 I HA 0.447 4.617 4.170 0.001 0.000 0.291 165 I C 0.303 176.252 176.117 -0.279 0.000 0.998 165 I CA -0.494 60.675 61.300 -0.218 0.000 1.227 165 I CB 1.027 38.910 38.000 -0.195 0.000 1.368 165 I HN 0.555 nan 8.210 nan 0.000 0.466 166 R N 4.250 124.557 120.500 -0.323 0.000 2.854 166 R HA 0.489 4.830 4.340 0.001 0.000 0.271 166 R C -0.736 175.397 176.300 -0.278 0.000 0.996 166 R CA -1.181 54.686 56.100 -0.388 0.000 0.961 166 R CB 2.507 32.375 30.300 -0.721 0.000 1.182 166 R HN 0.447 nan 8.270 nan 0.000 0.479 167 K N 2.146 122.406 120.400 -0.232 0.000 2.258 167 K HA 0.203 4.523 4.320 0.001 0.000 0.284 167 K C -1.940 174.626 176.600 -0.057 0.000 1.051 167 K CA -1.779 54.424 56.287 -0.139 0.000 0.923 167 K CB 1.205 33.632 32.500 -0.123 0.000 1.046 167 K HN 0.100 nan 8.250 nan 0.000 0.474 168 P HA -0.261 nan 4.420 nan 0.000 0.217 168 P C 0.305 177.659 177.300 0.091 0.000 1.162 168 P CA 1.621 64.769 63.100 0.080 0.000 0.901 168 P CB 0.099 31.821 31.700 0.038 0.000 0.793 169 D N -1.302 119.118 120.400 0.034 0.000 2.355 169 D HA 0.011 4.652 4.640 0.001 0.000 0.218 169 D C 1.104 177.419 176.300 0.025 0.000 1.004 169 D CA 0.181 54.197 54.000 0.027 0.000 0.880 169 D CB -0.928 39.873 40.800 0.003 0.000 0.911 169 D HN 0.042 nan 8.370 nan 0.000 0.528 170 G N 1.592 110.397 108.800 0.008 0.000 2.583 170 G HA2 0.012 3.972 3.960 0.001 0.000 0.230 170 G HA3 0.012 3.972 3.960 0.001 0.000 0.230 170 G C 0.249 175.157 174.900 0.014 0.000 1.249 170 G CA -0.024 45.062 45.100 -0.024 0.000 0.857 170 G HN 0.484 nan 8.290 nan 0.000 0.569 171 K N 0.017 120.403 120.400 -0.024 0.000 2.240 171 K HA 0.445 4.765 4.320 0.001 0.000 0.237 171 K C -0.790 175.808 176.600 -0.003 0.000 1.027 171 K CA -1.092 55.192 56.287 -0.005 0.000 0.937 171 K CB 1.204 33.672 32.500 -0.054 0.000 1.171 171 K HN 0.393 nan 8.250 nan 0.000 0.479 172 Y N 1.438 121.685 120.300 -0.088 0.000 2.821 172 Y HA 0.153 4.704 4.550 0.000 0.000 0.331 172 Y C -0.097 175.672 175.900 -0.219 0.000 1.251 172 Y CA -0.512 57.549 58.100 -0.065 0.000 1.494 172 Y CB 0.186 38.657 38.460 0.018 0.000 1.493 172 Y HN 0.564 nan 8.280 nan 0.000 0.496 173 K N 4.141 124.422 120.400 -0.199 0.000 2.484 173 K HA -0.010 4.310 4.320 0.001 0.000 0.280 173 K C -0.785 175.794 176.600 -0.035 0.000 1.013 173 K CA 0.097 56.271 56.287 -0.189 0.000 1.029 173 K CB 0.235 32.646 32.500 -0.148 0.000 0.902 173 K HN 0.638 nan 8.250 nan 0.000 0.481 174 F N 4.159 124.144 119.950 0.059 0.000 2.659 174 F HA 0.233 4.760 4.527 0.001 0.000 0.360 174 F C 1.186 176.948 175.800 -0.063 0.000 1.218 174 F CA -0.026 57.995 58.000 0.036 0.000 1.317 174 F CB 0.342 39.357 39.000 0.026 0.000 1.697 174 F HN 0.805 nan 8.300 nan 0.000 0.637 175 G N 1.164 110.006 108.800 0.070 0.000 2.341 175 G HA2 0.120 4.080 3.960 0.001 0.000 0.293 175 G HA3 0.120 4.080 3.960 0.001 0.000 0.293 175 G C -1.823 173.035 174.900 -0.069 0.000 1.298 175 G CA -1.328 43.760 45.100 -0.022 0.000 0.868 175 G HN 0.291 nan 8.290 nan 0.000 0.540 176 R N 0.580 121.030 120.500 -0.084 0.000 2.248 176 R HA 0.519 4.860 4.340 0.001 0.000 0.328 176 R C 0.912 177.147 176.300 -0.108 0.000 1.067 176 R CA 0.326 56.364 56.100 -0.104 0.000 0.924 176 R CB 0.568 30.804 30.300 -0.107 0.000 1.013 176 R HN 0.728 nan 8.270 nan 0.000 0.454 177 S N 2.738 118.360 115.700 -0.130 0.000 2.569 177 S HA -0.000 4.470 4.470 0.001 0.000 0.274 177 S C 0.127 174.655 174.600 -0.119 0.000 1.353 177 S CA 0.143 58.264 58.200 -0.132 0.000 1.023 177 S CB 0.526 63.630 63.200 -0.160 0.000 0.876 177 S HN 0.726 nan 8.310 nan 0.000 0.540 178 T N 2.286 116.774 114.554 -0.110 0.000 2.948 178 T HA 0.457 4.808 4.350 0.001 0.000 0.285 178 T C 1.154 175.789 174.700 -0.109 0.000 1.019 178 T CA -0.800 61.239 62.100 -0.101 0.000 1.013 178 T CB 0.991 69.808 68.868 -0.085 0.000 1.117 178 T HN 0.480 nan 8.240 nan 0.000 0.533 179 L N 1.040 122.201 121.223 -0.103 0.000 1.970 179 L HA 0.010 4.351 4.340 0.001 0.000 0.212 179 L C 2.461 179.269 176.870 -0.103 0.000 1.071 179 L CA 1.908 56.684 54.840 -0.107 0.000 0.751 179 L CB -1.008 40.993 42.059 -0.096 0.000 0.889 179 L HN 0.644 nan 8.230 nan 0.000 0.432 180 K N 0.058 120.406 120.400 -0.088 0.000 2.044 180 K HA -0.213 4.107 4.320 0.001 0.000 0.210 180 K C 2.023 178.571 176.600 -0.088 0.000 1.049 180 K CA 1.870 58.108 56.287 -0.081 0.000 0.927 180 K CB -0.480 31.981 32.500 -0.066 0.000 0.713 180 K HN 0.555 nan 8.250 nan 0.000 0.443 181 E N -0.369 119.776 120.200 -0.090 0.000 2.097 181 E HA -0.158 4.192 4.350 0.001 0.000 0.196 181 E C 0.896 177.428 176.600 -0.113 0.000 1.000 181 E CA 0.900 57.243 56.400 -0.095 0.000 0.804 181 E CB -0.218 29.423 29.700 -0.098 0.000 0.740 181 E HN 0.525 nan 8.360 nan 0.000 0.454 182 G N 0.889 109.612 108.800 -0.130 0.000 2.323 182 G HA2 -0.281 3.679 3.960 0.001 0.000 0.292 182 G HA3 -0.281 3.679 3.960 0.001 0.000 0.292 182 G C 0.614 175.411 174.900 -0.170 0.000 1.040 182 G CA 0.595 45.602 45.100 -0.156 0.000 0.942 182 G HN 0.275 nan 8.290 nan 0.000 0.506 183 I N -1.353 119.114 120.570 -0.172 0.000 2.429 183 I HA 0.271 4.441 4.170 0.001 0.000 0.247 183 I C 1.289 177.254 176.117 -0.252 0.000 1.099 183 I CA 0.807 61.991 61.300 -0.193 0.000 1.422 183 I CB 0.162 38.056 38.000 -0.176 0.000 1.112 183 I HN 0.267 nan 8.210 nan 0.000 0.430 184 L N 1.961 123.038 121.223 -0.243 0.000 2.528 184 L HA 0.481 4.821 4.340 0.001 0.000 0.267 184 L C -1.536 175.196 176.870 -0.230 0.000 0.961 184 L CA -0.406 54.269 54.840 -0.274 0.000 0.866 184 L CB 1.980 43.862 42.059 -0.295 0.000 1.248 184 L HN 0.031 nan 8.230 nan 0.000 0.404 185 L N 4.576 125.664 121.223 -0.226 0.000 2.346 185 L HA 0.547 4.887 4.340 0.001 0.000 0.274 185 L C -0.518 176.242 176.870 -0.183 0.000 1.007 185 L CA -0.840 53.885 54.840 -0.191 0.000 0.818 185 L CB 2.290 44.242 42.059 -0.179 0.000 1.284 185 L HN 0.531 nan 8.230 nan 0.000 0.424 186 K N 2.667 122.968 120.400 -0.166 0.000 2.265 186 K HA 0.592 4.912 4.320 0.001 0.000 0.267 186 K C -0.915 175.611 176.600 -0.123 0.000 0.994 186 K CA -0.588 55.607 56.287 -0.154 0.000 0.860 186 K CB 2.281 34.679 32.500 -0.169 0.000 1.099 186 K HN 0.544 nan 8.250 nan 0.000 0.448 187 M N 3.753 123.301 119.600 -0.087 0.000 2.036 187 M HA 0.276 4.756 4.480 0.001 0.000 0.337 187 M C -1.520 174.775 176.300 -0.008 0.000 1.012 187 M CA -0.351 54.922 55.300 -0.044 0.000 0.962 187 M CB 0.846 33.437 32.600 -0.015 0.000 1.423 187 M HN 0.683 nan 8.290 nan 0.000 0.405 188 K N 2.448 122.850 120.400 0.004 0.000 2.316 188 K HA 0.395 4.716 4.320 0.001 0.000 0.251 188 K C -1.278 175.457 176.600 0.224 0.000 0.934 188 K CA -0.669 55.663 56.287 0.075 0.000 0.802 188 K CB 2.001 34.457 32.500 -0.072 0.000 1.171 188 K HN 0.443 nan 8.250 nan 0.000 0.426 189 Q N 3.147 123.143 119.800 0.328 0.000 2.430 189 Q HA 0.302 4.642 4.340 0.001 0.000 0.245 189 Q C -1.280 174.962 176.000 0.402 0.000 1.021 189 Q CA -0.283 55.696 55.803 0.294 0.000 0.867 189 Q CB 0.240 29.076 28.738 0.164 0.000 1.210 189 Q HN 0.330 nan 8.270 nan 0.000 0.487 190 F N 1.406 121.409 119.950 0.088 0.000 2.390 190 F HA 0.427 4.954 4.527 0.000 0.000 0.307 190 F C 0.629 176.360 175.800 -0.115 0.000 1.227 190 F CA -0.327 57.702 58.000 0.048 0.000 1.179 190 F CB 0.665 39.677 39.000 0.021 0.000 1.280 190 F HN 0.260 nan 8.300 nan 0.000 0.548 191 K N 0.874 121.179 120.400 -0.157 0.000 2.378 191 K HA 0.249 4.570 4.320 0.001 0.000 0.252 191 K C -1.374 175.059 176.600 -0.278 0.000 0.931 191 K CA -0.760 55.356 56.287 -0.285 0.000 0.794 191 K CB 1.246 33.440 32.500 -0.509 0.000 1.181 191 K HN 0.502 nan 8.250 nan 0.000 0.425 192 D N 1.422 121.711 120.400 -0.184 0.000 2.329 192 D HA 0.542 5.182 4.640 0.001 0.000 0.246 192 D C -0.349 175.792 176.300 -0.264 0.000 1.111 192 D CA 0.127 53.998 54.000 -0.215 0.000 0.941 192 D CB 1.807 42.526 40.800 -0.135 0.000 1.169 192 D HN 0.705 nan 8.370 nan 0.000 0.441 193 A N 0.912 123.464 122.820 -0.447 0.000 2.457 193 A HA 0.540 4.860 4.320 0.001 0.000 0.305 193 A C -1.575 175.787 177.584 -0.371 0.000 1.110 193 A CA -0.722 51.076 52.037 -0.399 0.000 0.616 193 A CB 1.340 19.976 19.000 -0.607 0.000 1.371 193 A HN 0.502 nan 8.150 nan 0.000 0.525 194 E N -1.210 119.020 120.200 0.051 0.000 2.390 194 E HA 0.661 5.011 4.350 0.001 0.000 0.277 194 E C -0.600 176.358 176.600 0.597 0.000 0.939 194 E CA -0.541 56.049 56.400 0.316 0.000 0.769 194 E CB 2.414 32.240 29.700 0.209 0.000 1.251 194 E HN 1.351 nan 8.360 nan 0.000 0.450 195 A N 0.859 123.980 122.820 0.502 0.000 2.564 195 A HA 0.799 5.120 4.320 0.001 0.000 0.288 195 A C -1.073 176.635 177.584 0.206 0.000 1.164 195 A CA -0.703 51.549 52.037 0.360 0.000 0.712 195 A CB 1.943 21.037 19.000 0.156 0.000 1.303 195 A HN 0.402 nan 8.150 nan 0.000 0.418 196 T N 1.567 116.197 114.554 0.126 0.000 2.770 196 T HA 0.498 4.848 4.350 0.001 0.000 0.283 196 T C 0.080 174.808 174.700 0.048 0.000 0.988 196 T CA -0.063 62.093 62.100 0.093 0.000 0.957 196 T CB 0.346 69.261 68.868 0.078 0.000 0.930 196 T HN 0.444 nan 8.240 nan 0.000 0.443 197 I N 4.073 124.684 120.570 0.069 0.000 2.710 197 I HA 0.081 4.251 4.170 0.001 0.000 0.286 197 I C 1.429 177.559 176.117 0.023 0.000 1.181 197 I CA 0.337 61.664 61.300 0.046 0.000 1.430 197 I CB 0.454 38.500 38.000 0.076 0.000 1.367 197 I HN 0.748 nan 8.210 nan 0.000 0.577 198 I N 1.614 122.185 120.570 0.002 0.000 4.526 198 I HA 0.306 4.477 4.170 0.001 0.000 0.330 198 I C 0.254 176.372 176.117 0.002 0.000 1.323 198 I CA -0.113 61.187 61.300 0.001 0.000 1.218 198 I CB 0.535 38.530 38.000 -0.007 0.000 1.233 198 I HN 0.615 nan 8.210 nan 0.000 0.430 199 S N 0.342 116.045 115.700 0.005 0.000 2.627 199 S HA 0.658 5.128 4.470 0.001 0.000 0.268 199 S C -1.052 173.570 174.600 0.036 0.000 1.130 199 S CA -0.935 57.275 58.200 0.016 0.000 0.819 199 S CB 1.703 64.916 63.200 0.020 0.000 1.100 199 S HN 0.193 nan 8.310 nan 0.000 0.465 200 M N 0.737 120.380 119.600 0.073 0.000 2.658 200 M HA 0.667 5.147 4.480 0.001 0.000 0.295 200 M C -1.186 175.260 176.300 0.243 0.000 1.248 200 M CA -0.495 54.894 55.300 0.148 0.000 0.843 200 M CB 2.724 35.445 32.600 0.201 0.000 1.749 200 M HN 0.801 nan 8.290 nan 0.000 0.464 201 T N 0.805 115.502 114.554 0.239 0.000 2.912 201 T HA 0.639 4.989 4.350 0.001 0.000 0.299 201 T C -0.617 174.059 174.700 -0.040 0.000 1.052 201 T CA -0.644 61.565 62.100 0.182 0.000 0.996 201 T CB 1.895 70.830 68.868 0.111 0.000 1.070 201 T HN 0.740 nan 8.240 nan 0.000 0.465 202 A N 2.962 125.625 122.820 -0.263 0.000 2.425 202 A HA 0.567 4.888 4.320 0.001 0.000 0.242 202 A C 0.238 177.511 177.584 -0.517 0.000 1.077 202 A CA -0.452 51.083 52.037 -0.836 0.000 0.781 202 A CB 0.126 18.561 19.000 -0.941 0.000 1.020 202 A HN 0.711 nan 8.150 nan 0.000 0.494 203 L N 0.843 121.681 121.223 -0.642 0.000 2.417 203 L HA 0.535 4.875 4.340 0.001 0.000 0.268 203 L C -1.245 175.339 176.870 -0.476 0.000 1.158 203 L CA 0.336 54.955 54.840 -0.367 0.000 0.819 203 L CB 0.473 42.323 42.059 -0.348 0.000 1.112 203 L HN 0.603 nan 8.230 nan 0.000 0.458 204 F N 3.271 123.132 119.950 -0.149 0.000 2.536 204 F HA 0.348 4.876 4.527 0.001 0.000 0.322 204 F C 0.147 175.902 175.800 -0.075 0.000 1.144 204 F CA -0.780 57.156 58.000 -0.106 0.000 0.924 204 F CB 1.462 40.414 39.000 -0.079 0.000 1.181 204 F HN 0.366 nan 8.300 nan 0.000 0.438 205 K N 2.531 122.970 120.400 0.065 0.000 2.312 205 K HA 0.206 4.527 4.320 0.001 0.000 0.287 205 K C -0.215 176.430 176.600 0.075 0.000 1.062 205 K CA -0.349 55.962 56.287 0.039 0.000 0.934 205 K CB 0.446 32.941 32.500 -0.008 0.000 1.027 205 K HN 0.528 nan 8.250 nan 0.000 0.478 206 N N 3.071 121.808 118.700 0.061 0.000 2.508 206 N HA -0.018 4.723 4.740 0.001 0.000 0.253 206 N C -0.060 175.475 175.510 0.043 0.000 1.145 206 N CA -0.205 52.880 53.050 0.058 0.000 0.973 206 N CB 0.632 39.149 38.487 0.050 0.000 1.305 206 N HN 0.632 nan 8.380 nan 0.000 0.506 207 T N -0.469 114.111 114.554 0.043 0.000 3.317 207 T HA 0.143 4.493 4.350 0.001 0.000 0.250 207 T C 0.513 175.227 174.700 0.023 0.000 1.106 207 T CA -0.522 61.595 62.100 0.028 0.000 0.986 207 T CB -0.528 68.355 68.868 0.025 0.000 1.010 207 T HN 0.230 nan 8.240 nan 0.000 0.560 208 N N 2.591 121.309 118.700 0.030 0.000 2.416 208 N HA 0.076 4.817 4.740 0.001 0.000 0.246 208 N C 0.013 175.528 175.510 0.009 0.000 1.260 208 N CA 0.282 53.343 53.050 0.018 0.000 0.897 208 N CB 0.621 39.131 38.487 0.038 0.000 1.110 208 N HN 0.277 nan 8.380 nan 0.000 0.439 209 T N 1.791 116.340 114.554 -0.008 0.000 2.866 209 T HA -0.089 4.261 4.350 0.001 0.000 0.293 209 T C 0.825 175.529 174.700 0.006 0.000 1.005 209 T CA 0.459 62.555 62.100 -0.006 0.000 1.162 209 T CB 0.151 69.007 68.868 -0.019 0.000 0.968 209 T HN 0.255 nan 8.240 nan 0.000 0.530 210 K N 2.985 123.392 120.400 0.011 0.000 2.322 210 K HA 0.305 4.626 4.320 0.001 0.000 0.283 210 K C 0.678 177.290 176.600 0.019 0.000 1.042 210 K CA -0.314 55.985 56.287 0.020 0.000 0.958 210 K CB 0.441 32.954 32.500 0.022 0.000 0.984 210 K HN 0.838 nan 8.250 nan 0.000 0.473 211 T N 0.736 115.306 114.554 0.027 0.000 2.565 211 T HA 0.514 4.864 4.350 0.001 0.000 0.266 211 T C -0.983 173.737 174.700 0.034 0.000 0.905 211 T CA -0.802 61.311 62.100 0.023 0.000 1.122 211 T CB 1.144 70.021 68.868 0.016 0.000 1.437 211 T HN 0.382 nan 8.240 nan 0.000 0.506 212 K N 1.009 121.424 120.400 0.025 0.000 2.295 212 K HA 0.634 4.954 4.320 0.001 0.000 0.239 212 K C -0.944 175.667 176.600 0.018 0.000 0.991 212 K CA -0.744 55.559 56.287 0.027 0.000 0.845 212 K CB 1.430 33.933 32.500 0.006 0.000 1.197 212 K HN 0.898 nan 8.250 nan 0.000 0.441 213 D N -0.807 119.603 120.400 0.016 0.000 2.585 213 D HA 0.192 4.833 4.640 0.001 0.000 0.254 213 D C 0.084 176.312 176.300 -0.119 0.000 1.067 213 D CA -0.447 53.542 54.000 -0.018 0.000 1.090 213 D CB 0.576 41.407 40.800 0.051 0.000 1.408 213 D HN 0.327 nan 8.370 nan 0.000 0.554 214 N N -0.517 118.040 118.700 -0.238 0.000 2.314 214 N HA -0.156 4.585 4.740 0.001 0.000 0.191 214 N C 1.037 176.208 175.510 -0.564 0.000 1.007 214 N CA 1.291 54.076 53.050 -0.442 0.000 0.883 214 N CB -0.199 37.890 38.487 -0.662 0.000 0.969 214 N HN 0.431 nan 8.380 nan 0.000 0.441 215 F N -1.613 118.237 119.950 -0.167 0.000 2.724 215 F HA 0.304 4.831 4.527 0.001 0.000 0.306 215 F C 1.682 177.204 175.800 -0.464 0.000 1.100 215 F CA 0.090 57.879 58.000 -0.351 0.000 1.255 215 F CB 0.745 39.469 39.000 -0.460 0.000 1.072 215 F HN -0.009 nan 8.300 nan 0.000 0.589 216 G N -0.004 108.693 108.800 -0.172 0.000 2.148 216 G HA2 -0.259 3.701 3.960 0.001 0.000 0.203 216 G HA3 -0.259 3.701 3.960 0.001 0.000 0.203 216 G C -0.160 174.689 174.900 -0.086 0.000 0.993 216 G CA -0.641 44.370 45.100 -0.150 0.000 0.661 216 G HN 0.364 nan 8.290 nan 0.000 0.518 217 Y N 0.875 121.229 120.300 0.090 0.000 2.335 217 Y HA 0.568 5.118 4.550 0.000 0.000 0.323 217 Y C 1.349 177.279 175.900 0.050 0.000 1.224 217 Y CA -0.291 57.850 58.100 0.069 0.000 1.241 217 Y CB 1.406 39.919 38.460 0.090 0.000 1.235 217 Y HN 0.169 nan 8.280 nan 0.000 0.492 218 S N 3.055 118.891 115.700 0.226 0.000 2.575 218 S HA -0.028 4.442 4.470 0.001 0.000 0.295 218 S C -0.453 174.214 174.600 0.111 0.000 1.267 218 S CA -0.140 58.133 58.200 0.123 0.000 1.074 218 S CB -0.165 63.084 63.200 0.081 0.000 0.829 218 S HN 0.621 nan 8.310 nan 0.000 0.497 219 K N 4.492 124.943 120.400 0.084 0.000 2.471 219 K HA 0.476 4.796 4.320 0.001 0.000 0.252 219 K C -1.016 175.617 176.600 0.055 0.000 0.938 219 K CA -0.761 55.570 56.287 0.074 0.000 0.796 219 K CB 0.908 33.451 32.500 0.072 0.000 1.161 219 K HN 0.739 nan 8.250 nan 0.000 0.425 220 R N 1.742 122.275 120.500 0.054 0.000 2.750 220 R HA 0.294 4.634 4.340 0.001 0.000 0.281 220 R C -0.429 175.909 176.300 0.064 0.000 0.972 220 R CA -0.905 55.225 56.100 0.050 0.000 0.912 220 R CB 2.064 32.390 30.300 0.044 0.000 1.187 220 R HN 0.559 nan 8.270 nan 0.000 0.464 221 S N -0.118 115.628 115.700 0.077 0.000 2.617 221 S HA 0.044 4.515 4.470 0.001 0.000 0.255 221 S C 0.939 175.622 174.600 0.139 0.000 1.318 221 S CA 0.204 58.488 58.200 0.140 0.000 0.978 221 S CB 0.520 63.844 63.200 0.206 0.000 0.961 221 S HN 0.745 nan 8.310 nan 0.000 0.582 222 T N -0.291 114.357 114.554 0.156 0.000 3.252 222 T HA 0.312 4.662 4.350 0.001 0.000 0.286 222 T C -0.283 174.437 174.700 0.033 0.000 1.013 222 T CA -0.346 61.791 62.100 0.062 0.000 0.914 222 T CB -0.516 68.353 68.868 0.002 0.000 1.131 222 T HN 0.574 nan 8.240 nan 0.000 0.529 223 H N 1.992 121.056 119.070 -0.011 0.000 3.004 223 H HA 0.255 4.811 4.556 0.001 0.000 0.316 223 H C 1.553 176.866 175.328 -0.026 0.000 1.014 223 H CA -0.136 55.903 56.048 -0.016 0.000 1.454 223 H CB 0.959 30.716 29.762 -0.007 0.000 1.472 223 H HN -0.033 nan 8.280 nan 0.000 0.571 224 K N 2.489 122.905 120.400 0.027 0.000 2.360 224 K HA -0.154 4.166 4.320 0.001 0.000 0.201 224 K C 1.488 178.105 176.600 0.029 0.000 1.046 224 K CA 1.001 57.277 56.287 -0.018 0.000 0.940 224 K CB 0.118 32.582 32.500 -0.060 0.000 0.748 224 K HN 0.566 nan 8.250 nan 0.000 0.465 225 S N -0.286 115.459 115.700 0.075 0.000 2.353 225 S HA -0.147 4.323 4.470 0.001 0.000 0.222 225 S C 1.652 176.285 174.600 0.055 0.000 1.035 225 S CA 1.552 59.790 58.200 0.063 0.000 1.025 225 S CB -0.323 62.916 63.200 0.066 0.000 0.902 225 S HN 0.531 nan 8.310 nan 0.000 0.440 226 G N 1.637 110.474 108.800 0.062 0.000 3.474 226 G HA2 0.164 4.124 3.960 0.001 0.000 0.269 226 G HA3 0.164 4.124 3.960 0.001 0.000 0.269 226 G C -0.113 174.828 174.900 0.069 0.000 1.339 226 G CA -0.262 44.869 45.100 0.052 0.000 1.258 226 G HN 0.098 nan 8.290 nan 0.000 0.560 227 K N 1.623 122.074 120.400 0.085 0.000 2.414 227 K HA 0.259 4.579 4.320 0.001 0.000 0.251 227 K C -0.091 176.657 176.600 0.247 0.000 1.037 227 K CA -0.489 55.885 56.287 0.145 0.000 0.980 227 K CB 1.818 34.349 32.500 0.053 0.000 1.280 227 K HN 0.138 nan 8.250 nan 0.000 0.451 228 V N -0.326 119.695 119.914 0.178 0.000 2.498 228 V HA 0.291 4.411 4.120 0.001 0.000 0.279 228 V C 0.413 176.502 176.094 -0.007 0.000 1.048 228 V CA -0.835 61.524 62.300 0.099 0.000 0.967 228 V CB 1.192 33.028 31.823 0.021 0.000 0.988 228 V HN 0.635 nan 8.190 nan 0.000 0.473 229 E N 3.361 123.455 120.200 -0.176 0.000 2.299 229 E HA 0.146 4.497 4.350 0.001 0.000 0.272 229 E C -0.155 176.133 176.600 -0.520 0.000 1.043 229 E CA -0.374 55.576 56.400 -0.749 0.000 0.895 229 E CB 0.581 29.923 29.700 -0.597 0.000 1.011 229 E HN 0.791 nan 8.360 nan 0.000 0.432 230 E N 3.012 122.846 120.200 -0.610 0.000 2.318 230 E HA 0.036 4.386 4.350 0.001 0.000 0.265 230 E C -0.603 175.692 176.600 -0.508 0.000 1.069 230 E CA -0.237 55.910 56.400 -0.422 0.000 0.893 230 E CB 1.171 30.658 29.700 -0.355 0.000 1.076 230 E HN 0.522 nan 8.360 nan 0.000 0.414 231 D N 1.089 121.282 120.400 -0.346 0.000 3.060 231 D HA 0.153 4.794 4.640 0.001 0.000 0.245 231 D C -0.838 175.206 176.300 -0.428 0.000 1.274 231 D CA -0.106 53.711 54.000 -0.306 0.000 0.864 231 D CB -0.285 40.487 40.800 -0.047 0.000 1.073 231 D HN 0.177 nan 8.370 nan 0.000 0.473 232 V N -2.826 116.598 119.914 -0.816 0.000 3.178 232 V HA 0.455 4.575 4.120 0.001 0.000 0.302 232 V C -0.194 175.421 176.094 -0.799 0.000 1.262 232 V CA -1.273 60.674 62.300 -0.587 0.000 1.030 232 V CB 1.717 33.392 31.823 -0.246 0.000 1.074 232 V HN -0.020 nan 8.190 nan 0.000 0.438 233 M N 2.133 121.561 119.600 -0.286 0.000 2.249 233 M HA 0.400 4.881 4.480 0.001 0.000 0.340 233 M C 0.894 176.981 176.300 -0.355 0.000 1.166 233 M CA 1.326 56.496 55.300 -0.217 0.000 1.115 233 M CB 0.970 33.571 32.600 0.001 0.000 1.606 233 M HN 1.190 nan 8.290 nan 0.000 0.448 234 G N 2.588 111.201 108.800 -0.310 0.000 2.739 234 G HA2 0.189 4.149 3.960 0.001 0.000 0.200 234 G HA3 0.189 4.149 3.960 0.001 0.000 0.200 234 G C -0.150 174.616 174.900 -0.224 0.000 1.069 234 G CA 0.594 45.550 45.100 -0.240 0.000 0.768 234 G HN 0.851 nan 8.290 nan 0.000 0.565 235 S N -0.597 114.986 115.700 -0.195 0.000 2.588 235 S HA 0.667 5.137 4.470 0.001 0.000 0.269 235 S C -1.266 173.274 174.600 -0.100 0.000 1.157 235 S CA -0.883 57.231 58.200 -0.143 0.000 0.824 235 S CB 1.474 64.663 63.200 -0.018 0.000 1.126 235 S HN 0.847 nan 8.310 nan 0.000 0.464 236 I N -1.600 118.940 120.570 -0.050 0.000 2.534 236 I HA 0.637 4.808 4.170 0.001 0.000 0.288 236 I C -0.544 175.557 176.117 -0.027 0.000 1.077 236 I CA -0.674 60.623 61.300 -0.004 0.000 1.051 236 I CB 1.850 39.878 38.000 0.046 0.000 1.234 236 I HN 0.819 nan 8.210 nan 0.000 0.425 237 E N 5.227 125.406 120.200 -0.034 0.000 2.316 237 E HA 0.524 4.875 4.350 0.001 0.000 0.275 237 E C -0.809 175.706 176.600 -0.140 0.000 1.029 237 E CA -0.593 55.752 56.400 -0.091 0.000 0.871 237 E CB 1.547 31.224 29.700 -0.039 0.000 1.022 237 E HN 0.636 nan 8.360 nan 0.000 0.418 238 V N 0.803 120.536 119.914 -0.301 0.000 3.130 238 V HA 0.492 4.613 4.120 0.001 0.000 0.310 238 V C -0.949 174.978 176.094 -0.277 0.000 1.158 238 V CA -1.095 61.034 62.300 -0.285 0.000 1.029 238 V CB 2.040 33.645 31.823 -0.362 0.000 1.057 238 V HN 0.616 nan 8.190 nan 0.000 0.436 239 D N 1.541 121.881 120.400 -0.101 0.000 2.441 239 D HA 0.273 4.914 4.640 0.001 0.000 0.231 239 D C -1.359 175.018 176.300 0.129 0.000 1.073 239 D CA -0.269 53.733 54.000 0.003 0.000 0.850 239 D CB 1.128 41.942 40.800 0.024 0.000 1.062 239 D HN 0.696 nan 8.370 nan 0.000 0.524 240 Y N 4.012 124.349 120.300 0.061 0.000 2.691 240 Y HA 0.258 4.808 4.550 0.001 0.000 0.338 240 Y C 0.034 176.029 175.900 0.158 0.000 1.148 240 Y CA -1.212 57.008 58.100 0.200 0.000 1.430 240 Y CB -0.397 38.322 38.460 0.432 0.000 1.303 240 Y HN 0.439 nan 8.280 nan 0.000 0.499 241 D N 3.986 124.377 120.400 -0.014 0.000 2.740 241 D HA -0.182 4.459 4.640 0.001 0.000 0.231 241 D C 1.075 177.311 176.300 -0.107 0.000 1.194 241 D CA 2.121 56.047 54.000 -0.124 0.000 0.673 241 D CB -0.956 39.673 40.800 -0.284 0.000 0.995 241 D HN 1.084 nan 8.370 nan 0.000 0.411 242 G N -1.785 107.003 108.800 -0.020 0.000 2.611 242 G HA2 -0.244 3.717 3.960 0.001 0.000 0.208 242 G HA3 -0.244 3.717 3.960 0.001 0.000 0.208 242 G C 0.318 175.239 174.900 0.035 0.000 1.201 242 G CA -0.051 45.046 45.100 -0.004 0.000 0.739 242 G HN 0.984 nan 8.290 nan 0.000 0.528 243 V N 1.809 121.763 119.914 0.068 0.000 2.686 243 V HA 0.606 4.726 4.120 0.001 0.000 0.295 243 V C 0.682 176.909 176.094 0.222 0.000 1.055 243 V CA -0.460 61.929 62.300 0.148 0.000 1.050 243 V CB 1.650 33.587 31.823 0.189 0.000 0.984 243 V HN 0.496 nan 8.190 nan 0.000 0.482 244 V N 5.370 125.401 119.914 0.195 0.000 2.604 244 V HA 0.778 4.898 4.120 0.001 0.000 0.305 244 V C -0.488 175.748 176.094 0.236 0.000 1.043 244 V CA -0.375 62.000 62.300 0.124 0.000 0.888 244 V CB 1.294 33.145 31.823 0.045 0.000 0.995 244 V HN 0.893 nan 8.190 nan 0.000 0.429 245 F N 1.421 121.362 119.950 -0.015 0.000 2.773 245 F HA 0.765 5.292 4.527 0.001 0.000 0.314 245 F C -0.602 175.178 175.800 -0.034 0.000 1.160 245 F CA -0.827 57.155 58.000 -0.029 0.000 0.920 245 F CB 1.363 40.329 39.000 -0.057 0.000 1.323 245 F HN 0.244 nan 8.300 nan 0.000 0.457 246 S N 0.899 116.680 115.700 0.136 0.000 2.651 246 S HA 0.799 5.269 4.470 0.001 0.000 0.291 246 S C -0.792 173.895 174.600 0.145 0.000 1.141 246 S CA -0.703 57.519 58.200 0.036 0.000 1.027 246 S CB 1.155 64.395 63.200 0.066 0.000 1.043 246 S HN 0.515 nan 8.310 nan 0.000 0.530 247 I N 1.462 122.092 120.570 0.099 0.000 2.468 247 I HA 0.403 4.573 4.170 0.001 0.000 0.285 247 I C 0.688 176.974 176.117 0.283 0.000 1.039 247 I CA -0.420 61.017 61.300 0.228 0.000 1.074 247 I CB 1.886 40.027 38.000 0.236 0.000 1.228 247 I HN 0.844 nan 8.210 nan 0.000 0.436 248 G N 3.008 111.978 108.800 0.282 0.000 3.443 248 G HA2 0.105 4.066 3.960 0.001 0.000 0.252 248 G HA3 0.105 4.066 3.960 0.001 0.000 0.252 248 G C 0.174 175.261 174.900 0.312 0.000 1.015 248 G CA 0.160 45.386 45.100 0.210 0.000 0.891 248 G HN 0.467 nan 8.290 nan 0.000 0.510 249 T N -1.459 113.305 114.554 0.350 0.000 2.942 249 T HA 0.527 4.877 4.350 0.001 0.000 0.289 249 T C 1.177 175.976 174.700 0.166 0.000 1.044 249 T CA 0.875 63.125 62.100 0.250 0.000 1.023 249 T CB 1.164 70.130 68.868 0.163 0.000 1.123 249 T HN 1.118 nan 8.240 nan 0.000 0.512 250 G N 1.231 110.068 108.800 0.060 0.000 2.176 250 G HA2 -0.163 3.798 3.960 0.001 0.000 0.232 250 G HA3 -0.163 3.798 3.960 0.001 0.000 0.232 250 G C -0.103 174.675 174.900 -0.203 0.000 0.986 250 G CA -0.057 45.001 45.100 -0.069 0.000 0.643 250 G HN 0.605 nan 8.290 nan 0.000 0.522 251 F N 1.980 121.883 119.950 -0.078 0.000 2.422 251 F HA 0.587 5.114 4.527 0.001 0.000 0.333 251 F C 0.572 176.289 175.800 -0.138 0.000 1.095 251 F CA -0.478 57.388 58.000 -0.224 0.000 1.038 251 F CB 1.367 40.109 39.000 -0.431 0.000 1.156 251 F HN 0.220 nan 8.300 nan 0.000 0.483 252 D N 0.902 121.335 120.400 0.056 0.000 2.385 252 D HA 0.533 5.174 4.640 0.001 0.000 0.254 252 D C 0.865 177.169 176.300 0.006 0.000 1.053 252 D CA -0.530 53.485 54.000 0.025 0.000 0.992 252 D CB 0.993 41.806 40.800 0.021 0.000 1.145 252 D HN 0.540 nan 8.370 nan 0.000 0.523 253 A N 0.818 123.638 122.820 -0.001 0.000 1.870 253 A HA -0.311 4.010 4.320 0.001 0.000 0.219 253 A C 1.687 179.270 177.584 -0.002 0.000 1.224 253 A CA 2.260 54.291 52.037 -0.011 0.000 0.650 253 A CB -1.137 17.859 19.000 -0.006 0.000 0.836 253 A HN 0.747 nan 8.150 nan 0.000 0.454 254 D N -0.791 119.620 120.400 0.019 0.000 2.149 254 D HA -0.174 4.466 4.640 0.001 0.000 0.198 254 D C 2.188 178.524 176.300 0.059 0.000 0.990 254 D CA 1.646 55.672 54.000 0.043 0.000 0.839 254 D CB -0.363 40.469 40.800 0.054 0.000 0.948 254 D HN 0.695 nan 8.370 nan 0.000 0.460 255 Q N 0.495 120.313 119.800 0.031 0.000 2.020 255 Q HA -0.095 4.245 4.340 0.001 0.000 0.202 255 Q C 2.335 178.283 176.000 -0.087 0.000 0.982 255 Q CA 0.979 56.777 55.803 -0.009 0.000 0.838 255 Q CB -0.078 28.604 28.738 -0.094 0.000 0.899 255 Q HN 0.221 nan 8.270 nan 0.000 0.423 256 R N 0.324 120.737 120.500 -0.145 0.000 2.139 256 R HA -0.152 4.188 4.340 0.001 0.000 0.243 256 R C 2.341 178.636 176.300 -0.008 0.000 1.145 256 R CA 1.242 57.228 56.100 -0.190 0.000 0.976 256 R CB -0.249 29.936 30.300 -0.191 0.000 0.866 256 R HN 0.180 nan 8.270 nan 0.000 0.449 257 R N 0.713 121.237 120.500 0.040 0.000 2.062 257 R HA -0.160 4.180 4.340 0.001 0.000 0.231 257 R C 1.770 178.182 176.300 0.186 0.000 1.136 257 R CA 2.097 58.260 56.100 0.104 0.000 0.948 257 R CB -0.274 30.072 30.300 0.076 0.000 0.845 257 R HN 0.104 nan 8.270 nan 0.000 0.430 258 D N -0.290 120.235 120.400 0.208 0.000 2.077 258 D HA -0.188 4.453 4.640 0.001 0.000 0.193 258 D C 1.778 178.290 176.300 0.353 0.000 0.989 258 D CA 1.460 55.632 54.000 0.286 0.000 0.831 258 D CB -0.256 40.754 40.800 0.350 0.000 0.979 258 D HN 0.116 nan 8.370 nan 0.000 0.449 259 F N 0.219 120.156 119.950 -0.021 0.000 2.111 259 F HA -0.187 4.341 4.527 0.001 0.000 0.300 259 F C 2.338 178.130 175.800 -0.012 0.000 1.088 259 F CA 1.288 59.130 58.000 -0.262 0.000 1.243 259 F CB -0.908 37.838 39.000 -0.425 0.000 0.996 259 F HN 0.312 nan 8.300 nan 0.000 0.483 260 W N 0.602 121.939 121.300 0.062 0.000 2.418 260 W HA -0.158 4.502 4.660 0.001 0.000 0.292 260 W C 2.098 178.639 176.519 0.036 0.000 1.213 260 W CA 1.007 58.358 57.345 0.010 0.000 1.283 260 W CB -0.262 29.176 29.460 -0.036 0.000 1.119 260 W HN 0.015 nan 8.180 nan 0.000 0.542 261 Q N 0.152 120.031 119.800 0.132 0.000 2.135 261 Q HA -0.163 4.177 4.340 0.001 0.000 0.204 261 Q C 0.604 176.584 176.000 -0.033 0.000 0.981 261 Q CA 1.238 57.065 55.803 0.040 0.000 0.856 261 Q CB -0.470 28.334 28.738 0.110 0.000 0.902 261 Q HN 0.344 nan 8.270 nan 0.000 0.425 262 N N 0.373 119.102 118.700 0.047 0.000 2.541 262 N HA 0.032 4.773 4.740 0.001 0.000 0.297 262 N C 0.926 176.469 175.510 0.055 0.000 1.503 262 N CA -0.010 53.060 53.050 0.034 0.000 0.919 262 N CB 0.650 39.165 38.487 0.045 0.000 1.305 262 N HN 0.326 nan 8.380 nan 0.000 0.501 263 K N 0.702 121.023 120.400 -0.133 0.000 2.074 263 K HA -0.160 4.160 4.320 0.001 0.000 0.209 263 K C 1.067 177.602 176.600 -0.109 0.000 1.048 263 K CA 1.293 57.470 56.287 -0.182 0.000 0.926 263 K CB 0.009 32.202 32.500 -0.512 0.000 0.713 263 K HN 0.170 nan 8.250 nan 0.000 0.444 264 E N 1.138 121.255 120.200 -0.139 0.000 2.072 264 E HA -0.112 4.238 4.350 0.001 0.000 0.191 264 E C 1.988 178.541 176.600 -0.078 0.000 0.985 264 E CA 1.576 57.914 56.400 -0.103 0.000 0.801 264 E CB -0.009 29.624 29.700 -0.111 0.000 0.750 264 E HN 0.588 nan 8.360 nan 0.000 0.452 265 S N -0.746 114.895 115.700 -0.099 0.000 2.650 265 S HA 0.010 4.480 4.470 0.001 0.000 0.219 265 S C 1.256 175.735 174.600 -0.201 0.000 0.960 265 S CA 0.015 58.129 58.200 -0.143 0.000 0.925 265 S CB -0.128 62.964 63.200 -0.181 0.000 0.775 265 S HN 0.269 nan 8.310 nan 0.000 0.525 266 Y N 0.955 121.162 120.300 -0.155 0.000 2.507 266 Y HA 0.383 4.933 4.550 0.001 0.000 0.263 266 Y C 0.815 176.634 175.900 -0.135 0.000 1.093 266 Y CA -0.756 57.227 58.100 -0.196 0.000 1.285 266 Y CB 0.345 38.606 38.460 -0.332 0.000 1.115 266 Y HN 0.226 nan 8.280 nan 0.000 0.533 267 I N 0.474 121.075 120.570 0.051 0.000 2.872 267 I HA -0.060 4.110 4.170 0.001 0.000 0.291 267 I C 1.597 177.727 176.117 0.022 0.000 1.216 267 I CA 1.508 62.824 61.300 0.027 0.000 1.424 267 I CB -0.385 37.614 38.000 -0.001 0.000 1.351 267 I HN 0.559 nan 8.210 nan 0.000 0.592 268 G N 5.053 113.871 108.800 0.031 0.000 2.284 268 G HA2 -0.265 3.696 3.960 0.001 0.000 0.247 268 G HA3 -0.265 3.696 3.960 0.001 0.000 0.247 268 G C 0.553 175.482 174.900 0.049 0.000 1.012 268 G CA -0.057 45.061 45.100 0.030 0.000 0.618 268 G HN 0.587 nan 8.290 nan 0.000 0.521 269 K N -0.112 120.329 120.400 0.068 0.000 2.219 269 K HA 0.543 4.863 4.320 0.001 0.000 0.258 269 K C 0.121 176.798 176.600 0.129 0.000 1.008 269 K CA -0.293 56.050 56.287 0.095 0.000 0.928 269 K CB 0.728 33.305 32.500 0.128 0.000 0.983 269 K HN 0.181 nan 8.250 nan 0.000 0.484 270 M N 2.554 122.236 119.600 0.136 0.000 2.209 270 M HA 0.172 4.652 4.480 0.001 0.000 0.355 270 M C -1.130 175.293 176.300 0.206 0.000 1.171 270 M CA -0.611 54.785 55.300 0.160 0.000 1.069 270 M CB 1.329 34.008 32.600 0.131 0.000 1.622 270 M HN 0.396 nan 8.290 nan 0.000 0.459 271 V N 1.950 122.015 119.914 0.251 0.000 2.735 271 V HA 0.673 4.793 4.120 0.001 0.000 0.310 271 V C -0.613 175.630 176.094 0.247 0.000 1.061 271 V CA -1.078 61.396 62.300 0.289 0.000 0.913 271 V CB 1.737 33.855 31.823 0.492 0.000 1.005 271 V HN 0.786 nan 8.190 nan 0.000 0.428 272 K N 3.226 123.669 120.400 0.071 0.000 2.098 272 K HA 0.778 5.098 4.320 0.001 0.000 0.257 272 K C -0.904 175.723 176.600 0.044 0.000 0.999 272 K CA -0.167 56.128 56.287 0.012 0.000 0.924 272 K CB 1.431 33.867 32.500 -0.107 0.000 1.028 272 K HN 0.881 nan 8.250 nan 0.000 0.466 273 F N -1.497 118.407 119.950 -0.077 0.000 2.744 273 F HA 0.377 4.904 4.527 0.001 0.000 0.311 273 F C -1.636 174.213 175.800 0.083 0.000 1.144 273 F CA -1.402 56.587 58.000 -0.019 0.000 0.938 273 F CB 0.958 40.018 39.000 0.100 0.000 1.292 273 F HN 0.418 nan 8.300 nan 0.000 0.444 274 K N 1.436 121.958 120.400 0.205 0.000 2.281 274 K HA 0.864 5.184 4.320 0.001 0.000 0.242 274 K C -1.868 175.070 176.600 0.564 0.000 0.971 274 K CA -0.756 55.647 56.287 0.193 0.000 0.834 274 K CB 2.833 35.452 32.500 0.198 0.000 1.181 274 K HN 1.070 nan 8.250 nan 0.000 0.435 275 Y N -1.404 119.070 120.300 0.290 0.000 2.677 275 Y HA 0.568 5.119 4.550 0.001 0.000 0.334 275 Y C -2.172 173.592 175.900 -0.228 0.000 1.196 275 Y CA -1.666 56.521 58.100 0.146 0.000 1.059 275 Y CB 1.038 39.587 38.460 0.147 0.000 1.315 275 Y HN 0.545 nan 8.280 nan 0.000 0.455 276 F N 3.272 122.873 119.950 -0.582 0.000 2.415 276 F HA 0.493 5.020 4.527 0.000 0.000 0.348 276 F C 0.940 176.585 175.800 -0.258 0.000 1.119 276 F CA -0.673 56.923 58.000 -0.673 0.000 1.069 276 F CB 1.761 40.388 39.000 -0.621 0.000 1.124 276 F HN 0.822 nan 8.300 nan 0.000 0.472 277 E N 4.247 124.057 120.200 -0.649 0.000 2.046 277 E HA -0.153 4.198 4.350 0.001 0.000 0.190 277 E C 0.788 177.161 176.600 -0.379 0.000 0.982 277 E CA 0.626 56.841 56.400 -0.308 0.000 0.800 277 E CB 0.082 29.611 29.700 -0.285 0.000 0.756 277 E HN 0.563 nan 8.360 nan 0.000 0.449 278 M N 0.428 119.603 119.600 -0.709 0.000 2.269 278 M HA 0.035 4.515 4.480 0.001 0.000 0.350 278 M C 0.687 176.871 176.300 -0.192 0.000 1.429 278 M CA 1.243 56.300 55.300 -0.405 0.000 1.063 278 M CB 0.321 32.682 32.600 -0.398 0.000 1.841 278 M HN 0.366 nan 8.290 nan 0.000 0.455 279 G N 2.655 111.386 108.800 -0.115 0.000 2.232 279 G HA2 -0.206 3.754 3.960 0.001 0.000 0.226 279 G HA3 -0.206 3.754 3.960 0.001 0.000 0.226 279 G C 0.059 174.894 174.900 -0.108 0.000 0.996 279 G CA 0.127 45.163 45.100 -0.106 0.000 0.626 279 G HN 0.701 nan 8.290 nan 0.000 0.509 280 S N 1.097 116.716 115.700 -0.134 0.000 2.481 280 S HA 0.355 4.826 4.470 0.001 0.000 0.282 280 S C 1.231 175.792 174.600 -0.065 0.000 1.243 280 S CA 0.670 58.797 58.200 -0.123 0.000 1.078 280 S CB 1.804 64.932 63.200 -0.120 0.000 0.916 280 S HN 0.535 nan 8.310 nan 0.000 0.495 281 K N 2.275 122.648 120.400 -0.046 0.000 2.056 281 K HA 0.013 4.334 4.320 0.001 0.000 0.205 281 K C 0.194 176.780 176.600 -0.023 0.000 1.035 281 K CA 0.886 57.164 56.287 -0.014 0.000 0.955 281 K CB 0.129 32.635 32.500 0.010 0.000 0.769 281 K HN 0.530 nan 8.250 nan 0.000 0.447 282 D N -0.837 119.544 120.400 -0.032 0.000 2.498 282 D HA 0.105 4.746 4.640 0.001 0.000 0.223 282 D C 0.349 176.621 176.300 -0.048 0.000 1.125 282 D CA 0.073 54.059 54.000 -0.024 0.000 0.835 282 D CB 0.809 41.609 40.800 -0.000 0.000 1.086 282 D HN 0.298 nan 8.370 nan 0.000 0.510 283 C N -0.716 118.515 119.300 -0.115 0.000 3.323 283 C HA 0.628 5.089 4.460 0.001 0.000 0.324 283 C C -2.793 171.953 174.990 -0.407 0.000 1.428 283 C CA -2.155 56.710 59.018 -0.254 0.000 1.368 283 C CB 1.262 28.870 27.740 -0.220 0.000 1.731 283 C HN -0.180 nan 8.230 nan 0.000 0.455 284 P HA 0.189 nan 4.420 nan 0.000 0.266 284 P C -0.505 176.567 177.300 -0.380 0.000 1.193 284 P CA 0.356 63.039 63.100 -0.696 0.000 0.770 284 P CB 0.379 31.356 31.700 -1.205 0.000 0.836 285 R N 2.802 123.183 120.500 -0.198 0.000 2.407 285 R HA 0.335 4.675 4.340 0.001 0.000 0.303 285 R C 0.090 176.265 176.300 -0.209 0.000 0.981 285 R CA -0.681 55.178 56.100 -0.403 0.000 0.905 285 R CB 0.055 29.937 30.300 -0.698 0.000 1.099 285 R HN 0.605 nan 8.270 nan 0.000 0.459 286 F N 1.043 121.057 119.950 0.105 0.000 3.039 286 F HA -0.177 4.351 4.527 0.001 0.000 0.287 286 F C -1.723 174.257 175.800 0.301 0.000 0.956 286 F CA -0.611 57.505 58.000 0.194 0.000 0.971 286 F CB -1.211 37.923 39.000 0.223 0.000 0.943 286 F HN 0.343 nan 8.300 nan 0.000 0.766 287 P HA 0.223 nan 4.420 nan 0.000 0.267 287 P C -0.284 177.269 177.300 0.421 0.000 1.209 287 P CA 0.328 63.673 63.100 0.408 0.000 0.763 287 P CB 1.752 33.618 31.700 0.277 0.000 0.816 288 V N 5.554 125.750 119.914 0.470 0.000 2.531 288 V HA 0.259 4.379 4.120 0.001 0.000 0.301 288 V C 0.050 176.322 176.094 0.296 0.000 1.034 288 V CA -0.854 61.639 62.300 0.320 0.000 0.865 288 V CB 1.439 33.397 31.823 0.224 0.000 0.995 288 V HN 0.468 nan 8.190 nan 0.000 0.424 289 F N 4.762 124.701 119.950 -0.019 0.000 2.471 289 F HA 0.422 4.949 4.527 0.001 0.000 0.353 289 F C 0.825 176.519 175.800 -0.176 0.000 1.113 289 F CA 0.346 58.245 58.000 -0.169 0.000 1.262 289 F CB 0.675 39.191 39.000 -0.807 0.000 1.146 289 F HN 0.470 nan 8.300 nan 0.000 0.578 290 I N 2.752 122.746 120.570 -0.960 0.000 3.673 290 I HA 0.395 4.565 4.170 0.001 0.000 0.281 290 I C 0.938 176.514 176.117 -0.902 0.000 1.182 290 I CA 0.281 61.176 61.300 -0.674 0.000 1.391 290 I CB 0.396 38.190 38.000 -0.343 0.000 1.383 290 I HN 0.724 nan 8.210 nan 0.000 0.456 291 G N 0.874 108.935 108.800 -1.233 0.000 2.451 291 G HA2 0.509 4.469 3.960 0.001 0.000 0.292 291 G HA3 0.509 4.469 3.960 0.001 0.000 0.292 291 G C -1.290 173.502 174.900 -0.180 0.000 1.427 291 G CA -0.691 44.083 45.100 -0.542 0.000 0.792 291 G HN -0.050 nan 8.290 nan 0.000 0.498 292 I N 0.227 120.931 120.570 0.223 0.000 2.934 292 I HA 0.629 4.799 4.170 0.001 0.000 0.315 292 I C 1.062 177.280 176.117 0.168 0.000 0.997 292 I CA -0.828 60.658 61.300 0.309 0.000 1.184 292 I CB 1.041 39.292 38.000 0.419 0.000 1.400 292 I HN 0.725 nan 8.210 nan 0.000 0.549 293 R N 0.000 120.597 120.500 0.161 0.000 2.786 293 R HA 0.000 4.340 4.340 0.001 0.000 0.208 293 R CA 0.000 56.163 56.100 0.106 0.000 0.921 293 R CB 0.000 30.353 30.300 0.088 0.000 0.687 293 R HN 0.000 nan 8.270 nan 0.000 0.535