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 2vtt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXXXXXTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLXX DATA SEQUENCE XXXXXXXXXX XXXVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 0.000 176.251 176.300 -0.081 0.000 1.140 1 M CA 0.000 55.170 55.300 -0.216 0.000 0.988 1 M CB 0.000 32.316 32.600 -0.473 0.000 1.302 2 E N 3.384 123.536 120.200 -0.080 0.000 2.136 2 E HA -0.271 4.077 4.350 -0.002 0.000 0.208 2 E C 0.095 176.612 176.600 -0.139 0.000 1.035 2 E CA 2.971 59.320 56.400 -0.085 0.000 0.838 2 E CB 0.183 29.839 29.700 -0.074 0.000 0.748 2 E HN 0.807 nan 8.360 nan 0.000 0.459 3 N N -1.103 117.464 118.700 -0.221 0.000 2.398 3 N HA 0.121 4.860 4.740 -0.002 0.000 0.188 3 N C -0.953 174.104 175.510 -0.755 0.000 1.122 3 N CA 0.282 53.052 53.050 -0.467 0.000 0.866 3 N CB 0.237 38.374 38.487 -0.584 0.000 0.970 3 N HN 0.052 nan 8.380 nan 0.000 0.462 4 F N 0.301 120.175 119.950 -0.127 0.000 2.540 4 F HA 0.355 4.881 4.527 -0.002 0.000 0.317 4 F C 0.052 175.787 175.800 -0.107 0.000 1.104 4 F CA -1.162 56.768 58.000 -0.117 0.000 0.913 4 F CB 1.695 40.612 39.000 -0.139 0.000 1.170 4 F HN -0.194 nan 8.300 nan 0.000 0.450 5 Q N 3.981 123.840 119.800 0.099 0.000 2.347 5 Q HA 0.346 4.684 4.340 -0.002 0.000 0.262 5 Q C -1.055 174.961 176.000 0.026 0.000 0.980 5 Q CA -0.808 55.012 55.803 0.028 0.000 0.867 5 Q CB 1.116 29.854 28.738 -0.000 0.000 1.242 5 Q HN 0.612 nan 8.270 nan 0.000 0.453 6 K N 2.389 122.775 120.400 -0.024 0.000 2.350 6 K HA 0.093 4.412 4.320 -0.002 0.000 0.279 6 K C 0.310 176.915 176.600 0.008 0.000 1.027 6 K CA -0.188 56.072 56.287 -0.046 0.000 0.969 6 K CB 1.255 33.653 32.500 -0.170 0.000 0.954 6 K HN 0.495 nan 8.250 nan 0.000 0.474 7 V N 2.286 122.226 119.914 0.043 0.000 2.908 7 V HA 0.010 4.128 4.120 -0.002 0.000 0.240 7 V C -0.061 176.077 176.094 0.073 0.000 1.117 7 V CA 0.752 63.071 62.300 0.033 0.000 1.133 7 V CB -0.111 31.703 31.823 -0.015 0.000 0.857 7 V HN 0.974 nan 8.190 nan 0.000 0.478 8 E N -0.776 119.508 120.200 0.139 0.000 2.389 8 E HA 0.296 4.644 4.350 -0.002 0.000 0.281 8 E C -1.108 175.617 176.600 0.208 0.000 1.072 8 E CA -0.857 55.638 56.400 0.158 0.000 0.845 8 E CB 1.360 31.113 29.700 0.088 0.000 1.239 8 E HN 0.047 nan 8.360 nan 0.000 0.434 9 K N 2.315 122.785 120.400 0.117 0.000 2.349 9 K HA 0.253 4.571 4.320 -0.002 0.000 0.288 9 K C 0.644 177.199 176.600 -0.076 0.000 1.058 9 K CA -0.117 56.089 56.287 -0.135 0.000 0.953 9 K CB 0.403 32.785 32.500 -0.198 0.000 0.997 9 K HN 0.642 nan 8.250 nan 0.000 0.477 10 I N 0.290 120.806 120.570 -0.090 0.000 4.154 10 I HA 0.416 4.585 4.170 -0.002 0.000 0.334 10 I C 0.296 176.381 176.117 -0.054 0.000 1.371 10 I CA -0.555 60.738 61.300 -0.012 0.000 1.110 10 I CB 1.068 39.122 38.000 0.091 0.000 1.085 10 I HN 0.541 nan 8.210 nan 0.000 0.398 11 G N 1.947 110.677 108.800 -0.117 0.000 2.716 11 G HA2 0.478 4.437 3.960 -0.002 0.000 0.299 11 G HA3 0.478 4.437 3.960 -0.002 0.000 0.299 11 G C -1.537 173.283 174.900 -0.133 0.000 1.450 11 G CA -0.382 44.657 45.100 -0.102 0.000 0.968 11 G HN 0.465 nan 8.290 nan 0.000 0.566 12 E N 0.559 120.701 120.200 -0.098 0.000 2.446 12 E HA 0.903 5.252 4.350 -0.002 0.000 0.267 12 E C 0.261 176.824 176.600 -0.062 0.000 0.955 12 E CA -0.690 55.657 56.400 -0.089 0.000 0.842 12 E CB 2.232 31.880 29.700 -0.087 0.000 1.504 12 E HN 1.900 nan 8.360 nan 0.000 0.438 13 G N -0.595 108.172 108.800 -0.055 0.000 2.339 13 G HA2 0.057 4.016 3.960 -0.002 0.000 0.275 13 G HA3 0.057 4.016 3.960 -0.002 0.000 0.275 13 G C 0.349 175.212 174.900 -0.061 0.000 1.323 13 G CA -0.032 45.036 45.100 -0.052 0.000 0.927 13 G HN 0.508 nan 8.290 nan 0.000 0.486 14 T N -0.144 114.366 114.554 -0.074 0.000 2.276 14 T HA -0.239 4.109 4.350 -0.002 0.000 0.218 14 T C 1.872 176.448 174.700 -0.205 0.000 1.547 14 T CA 2.897 64.888 62.100 -0.182 0.000 1.225 14 T CB -0.605 68.168 68.868 -0.158 0.000 0.864 14 T HN 0.423 nan 8.240 nan 0.000 0.391 15 Y N 1.267 121.556 120.300 -0.017 0.000 2.153 15 Y HA 0.287 4.836 4.550 -0.002 0.000 0.289 15 Y C 1.978 177.867 175.900 -0.019 0.000 1.119 15 Y CA 0.729 58.819 58.100 -0.016 0.000 1.116 15 Y CB -0.659 37.793 38.460 -0.012 0.000 1.004 15 Y HN 0.394 nan 8.280 nan 0.000 0.501 16 G N -0.676 108.205 108.800 0.134 0.000 2.552 16 G HA2 0.517 4.476 3.960 -0.002 0.000 0.324 16 G HA3 0.517 4.476 3.960 -0.002 0.000 0.324 16 G C -1.582 173.334 174.900 0.028 0.000 1.217 16 G CA -0.422 44.721 45.100 0.072 0.000 0.989 16 G HN -0.103 nan 8.290 nan 0.000 0.490 17 V N -0.337 119.592 119.914 0.025 0.000 2.581 17 V HA 0.534 4.653 4.120 -0.002 0.000 0.303 17 V C -0.401 175.656 176.094 -0.062 0.000 1.041 17 V CA -0.512 61.752 62.300 -0.061 0.000 0.907 17 V CB 1.983 33.761 31.823 -0.075 0.000 0.994 17 V HN 0.505 nan 8.190 nan 0.000 0.442 18 V N 5.877 125.685 119.914 -0.176 0.000 2.417 18 V HA 0.523 4.642 4.120 -0.002 0.000 0.291 18 V C -1.025 174.929 176.094 -0.232 0.000 1.024 18 V CA -0.773 61.485 62.300 -0.070 0.000 0.861 18 V CB 1.241 33.059 31.823 -0.009 0.000 0.985 18 V HN 0.745 nan 8.190 nan 0.000 0.436 19 Y N 1.985 122.331 120.300 0.077 0.000 2.468 19 Y HA 0.504 5.053 4.550 -0.002 0.000 0.342 19 Y C 0.373 176.320 175.900 0.078 0.000 1.021 19 Y CA -0.930 57.210 58.100 0.066 0.000 1.079 19 Y CB 1.693 40.182 38.460 0.048 0.000 1.226 19 Y HN 0.493 nan 8.280 nan 0.000 0.460 20 K N 1.844 122.374 120.400 0.218 0.000 2.322 20 K HA 0.683 5.001 4.320 -0.002 0.000 0.283 20 K C -0.954 175.674 176.600 0.046 0.000 1.042 20 K CA -0.049 56.277 56.287 0.064 0.000 0.958 20 K CB 0.318 32.763 32.500 -0.092 0.000 0.984 20 K HN 0.828 nan 8.250 nan 0.000 0.473 21 A N 4.288 127.103 122.820 -0.009 0.000 2.594 21 A HA 0.569 4.887 4.320 -0.002 0.000 0.291 21 A C -1.341 176.274 177.584 0.052 0.000 1.105 21 A CA -0.872 51.185 52.037 0.033 0.000 0.694 21 A CB 1.544 20.569 19.000 0.042 0.000 1.291 21 A HN 0.786 nan 8.150 nan 0.000 0.410 22 R N 1.375 121.939 120.500 0.107 0.000 2.409 22 R HA 0.263 4.602 4.340 -0.002 0.000 0.313 22 R C -0.678 175.700 176.300 0.129 0.000 0.953 22 R CA -0.731 55.424 56.100 0.091 0.000 0.849 22 R CB 1.143 31.452 30.300 0.015 0.000 1.171 22 R HN 0.842 nan 8.270 nan 0.000 0.458 23 N N 2.335 121.109 118.700 0.123 0.000 2.454 23 N HA -0.037 4.702 4.740 -0.002 0.000 0.254 23 N C 0.153 175.552 175.510 -0.185 0.000 1.228 23 N CA 0.654 53.601 53.050 -0.171 0.000 0.900 23 N CB 1.022 39.451 38.487 -0.098 0.000 1.089 23 N HN 0.532 nan 8.380 nan 0.000 0.449 24 K N 2.234 122.461 120.400 -0.288 0.000 2.361 24 K HA -0.014 4.305 4.320 -0.002 0.000 0.196 24 K C 1.261 177.779 176.600 -0.138 0.000 1.039 24 K CA 0.612 56.791 56.287 -0.179 0.000 1.001 24 K CB 0.165 32.555 32.500 -0.183 0.000 0.795 24 K HN 0.542 nan 8.250 nan 0.000 0.495 25 L N -2.274 118.857 121.223 -0.153 0.000 2.609 25 L HA 0.172 4.510 4.340 -0.002 0.000 0.230 25 L C 1.852 178.677 176.870 -0.075 0.000 1.064 25 L CA 0.690 55.468 54.840 -0.104 0.000 0.873 25 L CB -0.396 41.599 42.059 -0.106 0.000 1.139 25 L HN -0.089 nan 8.230 nan 0.000 0.490 26 T N -4.077 110.431 114.554 -0.077 0.000 3.057 26 T HA 0.369 4.717 4.350 -0.002 0.000 0.254 26 T C 1.703 176.389 174.700 -0.022 0.000 1.094 26 T CA 0.509 62.586 62.100 -0.039 0.000 1.088 26 T CB -0.180 68.674 68.868 -0.022 0.000 0.934 26 T HN 0.778 nan 8.240 nan 0.000 0.497 27 G N 1.326 110.107 108.800 -0.031 0.000 2.189 27 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.267 27 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.267 27 G C -0.084 174.821 174.900 0.008 0.000 0.975 27 G CA 0.398 45.489 45.100 -0.015 0.000 0.644 27 G HN 0.777 nan 8.290 nan 0.000 0.537 28 E N 0.186 120.401 120.200 0.025 0.000 2.529 28 E HA 0.311 4.660 4.350 -0.002 0.000 0.259 28 E C 0.423 177.062 176.600 0.065 0.000 0.966 28 E CA -0.132 56.303 56.400 0.057 0.000 0.937 28 E CB 0.517 30.268 29.700 0.085 0.000 0.923 28 E HN 0.148 nan 8.360 nan 0.000 0.468 29 V N 5.826 125.765 119.914 0.041 0.000 2.432 29 V HA 0.295 4.413 4.120 -0.002 0.000 0.275 29 V C 0.089 176.203 176.094 0.033 0.000 1.043 29 V CA -0.238 62.048 62.300 -0.024 0.000 0.925 29 V CB 0.995 32.746 31.823 -0.119 0.000 0.985 29 V HN 0.518 nan 8.190 nan 0.000 0.466 30 V N 2.401 122.334 119.914 0.033 0.000 3.130 30 V HA 1.002 5.120 4.120 -0.002 0.000 0.310 30 V C -0.207 175.991 176.094 0.174 0.000 1.158 30 V CA -1.072 61.310 62.300 0.137 0.000 1.029 30 V CB 1.994 33.874 31.823 0.095 0.000 1.057 30 V HN 0.984 nan 8.190 nan 0.000 0.436 31 A N 2.525 125.520 122.820 0.292 0.000 2.274 31 A HA 0.812 5.130 4.320 -0.002 0.000 0.309 31 A C -0.813 176.892 177.584 0.200 0.000 1.226 31 A CA -0.413 51.804 52.037 0.300 0.000 0.853 31 A CB 0.741 19.933 19.000 0.322 0.000 1.146 31 A HN 1.356 nan 8.150 nan 0.000 0.518 32 L N 2.570 123.882 121.223 0.149 0.000 2.294 32 L HA 0.452 4.790 4.340 -0.002 0.000 0.283 32 L C 0.048 177.050 176.870 0.221 0.000 1.015 32 L CA -0.215 54.668 54.840 0.072 0.000 0.831 32 L CB 1.142 43.153 42.059 -0.082 0.000 1.217 32 L HN 0.675 nan 8.230 nan 0.000 0.420 33 K N 4.694 125.230 120.400 0.226 0.000 2.248 33 K HA 0.361 4.680 4.320 -0.002 0.000 0.281 33 K C -0.715 175.972 176.600 0.145 0.000 1.054 33 K CA -0.373 56.043 56.287 0.216 0.000 0.903 33 K CB 0.563 33.234 32.500 0.285 0.000 1.077 33 K HN 0.515 nan 8.250 nan 0.000 0.474 34 K N 4.824 125.300 120.400 0.127 0.000 2.213 34 K HA 0.368 4.687 4.320 -0.002 0.000 0.270 34 K C -0.426 176.131 176.600 -0.072 0.000 1.002 34 K CA -0.424 55.832 56.287 -0.052 0.000 0.868 34 K CB 1.160 33.675 32.500 0.025 0.000 1.093 34 K HN 0.482 nan 8.250 nan 0.000 0.454 48 A N 1.857 124.662 122.820 -0.025 0.000 1.873 48 A HA 0.085 4.404 4.320 -0.002 0.000 0.218 48 A C 2.249 179.813 177.584 -0.034 0.000 1.193 48 A CA 2.349 54.359 52.037 -0.044 0.000 0.629 48 A CB -1.003 17.955 19.000 -0.070 0.000 0.826 48 A HN 1.050 nan 8.150 nan 0.000 0.447 49 I N -0.906 119.652 120.570 -0.019 0.000 2.454 49 I HA -0.170 3.999 4.170 -0.002 0.000 0.254 49 I C 2.116 178.238 176.117 0.008 0.000 1.156 49 I CA 1.641 62.943 61.300 0.002 0.000 1.433 49 I CB -0.242 37.791 38.000 0.054 0.000 1.082 49 I HN 0.235 nan 8.210 nan 0.000 0.432 50 R N 0.214 120.717 120.500 0.006 0.000 2.127 50 R HA 0.036 4.375 4.340 -0.002 0.000 0.217 50 R C 1.983 178.281 176.300 -0.003 0.000 1.074 50 R CA 0.989 57.091 56.100 0.005 0.000 0.991 50 R CB -0.183 30.121 30.300 0.006 0.000 0.895 50 R HN 0.392 nan 8.270 nan 0.000 0.450 51 E N 0.446 120.640 120.200 -0.009 0.000 2.230 51 E HA -0.043 4.306 4.350 -0.002 0.000 0.192 51 E C 1.922 178.512 176.600 -0.017 0.000 0.987 51 E CA 0.545 56.937 56.400 -0.012 0.000 0.841 51 E CB 0.168 29.861 29.700 -0.012 0.000 0.783 51 E HN 0.206 nan 8.360 nan 0.000 0.481 52 I N 1.287 121.847 120.570 -0.017 0.000 2.202 52 I HA -0.172 3.997 4.170 -0.002 0.000 0.242 52 I C 2.150 178.256 176.117 -0.019 0.000 1.091 52 I CA 1.059 62.349 61.300 -0.016 0.000 1.368 52 I CB -1.132 36.854 38.000 -0.023 0.000 1.058 52 I HN -0.053 nan 8.210 nan 0.000 0.410 53 S N 1.024 116.716 115.700 -0.014 0.000 2.419 53 S HA -0.074 4.394 4.470 -0.002 0.000 0.233 53 S C 2.070 176.659 174.600 -0.018 0.000 1.016 53 S CA 0.889 59.082 58.200 -0.012 0.000 0.974 53 S CB -0.281 62.919 63.200 -0.001 0.000 0.786 53 S HN 0.389 nan 8.310 nan 0.000 0.492 54 L N 0.945 122.155 121.223 -0.021 0.000 2.131 54 L HA -0.084 4.255 4.340 -0.002 0.000 0.210 54 L C 2.073 178.911 176.870 -0.055 0.000 1.092 54 L CA 0.974 55.795 54.840 -0.031 0.000 0.759 54 L CB -0.797 41.245 42.059 -0.028 0.000 0.903 54 L HN 0.297 nan 8.230 nan 0.000 0.435 55 L N -0.096 121.092 121.223 -0.058 0.000 2.191 55 L HA -0.184 4.154 4.340 -0.002 0.000 0.212 55 L C 2.566 179.401 176.870 -0.059 0.000 1.103 55 L CA 1.141 55.928 54.840 -0.088 0.000 0.769 55 L CB -0.535 41.490 42.059 -0.056 0.000 0.908 55 L HN 0.254 nan 8.230 nan 0.000 0.438 56 K N 0.260 120.638 120.400 -0.037 0.000 2.211 56 K HA -0.180 4.139 4.320 -0.002 0.000 0.204 56 K C 1.516 178.103 176.600 -0.021 0.000 1.047 56 K CA 1.257 57.528 56.287 -0.027 0.000 0.935 56 K CB -0.023 32.463 32.500 -0.023 0.000 0.728 56 K HN 0.458 nan 8.250 nan 0.000 0.452 57 E N 0.211 120.394 120.200 -0.029 0.000 2.472 57 E HA -0.005 4.343 4.350 -0.002 0.000 0.196 57 E C -0.202 176.387 176.600 -0.017 0.000 1.033 57 E CA -0.180 56.209 56.400 -0.019 0.000 0.886 57 E CB 0.357 30.046 29.700 -0.017 0.000 0.944 57 E HN -0.009 nan 8.360 nan 0.000 0.492 58 L N 2.814 124.012 121.223 -0.041 0.000 2.391 58 L HA 0.128 4.466 4.340 -0.002 0.000 0.249 58 L C -0.947 175.973 176.870 0.083 0.000 1.308 58 L CA 0.053 54.896 54.840 0.005 0.000 1.209 58 L CB -0.463 41.502 42.059 -0.156 0.000 1.401 58 L HN -0.118 nan 8.230 nan 0.000 0.416 59 N N 2.337 121.082 118.700 0.076 0.000 2.419 59 N HA 0.371 5.109 4.740 -0.002 0.000 0.277 59 N C -1.070 174.286 175.510 -0.256 0.000 1.006 59 N CA -0.370 52.653 53.050 -0.045 0.000 0.923 59 N CB 1.249 39.713 38.487 -0.038 0.000 1.140 59 N HN 0.528 nan 8.380 nan 0.000 0.488 60 H N 0.775 119.626 119.070 -0.365 0.000 3.079 60 H HA 0.306 4.861 4.556 -0.002 0.000 0.356 60 H C -2.123 173.057 175.328 -0.246 0.000 1.221 60 H CA -1.121 54.617 56.048 -0.517 0.000 1.185 60 H CB 2.000 31.273 29.762 -0.814 0.000 1.882 60 H HN 0.221 nan 8.280 nan 0.000 0.543 61 P HA -0.012 nan 4.420 nan 0.000 0.225 61 P C -0.282 177.001 177.300 -0.029 0.000 1.148 61 P CA 1.118 64.080 63.100 -0.230 0.000 0.779 61 P CB 0.210 31.734 31.700 -0.292 0.000 0.780 62 N N -0.923 117.901 118.700 0.207 0.000 2.273 62 N HA 0.230 4.969 4.740 -0.002 0.000 0.231 62 N C -0.276 175.322 175.510 0.147 0.000 1.134 62 N CA -0.063 53.090 53.050 0.172 0.000 0.856 62 N CB 0.238 38.830 38.487 0.174 0.000 1.068 62 N HN 0.116 nan 8.380 nan 0.000 0.510 63 I N 0.708 121.370 120.570 0.154 0.000 2.447 63 I HA 0.197 4.366 4.170 -0.002 0.000 0.287 63 I C -0.150 176.038 176.117 0.119 0.000 1.023 63 I CA -1.101 60.310 61.300 0.185 0.000 1.083 63 I CB 2.066 40.184 38.000 0.196 0.000 1.245 63 I HN -0.159 nan 8.210 nan 0.000 0.434 64 V N 6.609 126.586 119.914 0.104 0.000 2.720 64 V HA -0.070 4.048 4.120 -0.002 0.000 0.307 64 V C 0.322 176.512 176.094 0.160 0.000 1.071 64 V CA 0.280 62.621 62.300 0.070 0.000 1.199 64 V CB 0.814 32.610 31.823 -0.045 0.000 0.900 64 V HN 0.773 nan 8.190 nan 0.000 0.494 65 K N 6.666 127.163 120.400 0.163 0.000 2.285 65 K HA 0.328 4.647 4.320 -0.002 0.000 0.286 65 K C -0.828 175.925 176.600 0.254 0.000 1.072 65 K CA -0.259 56.123 56.287 0.159 0.000 0.913 65 K CB 1.010 33.564 32.500 0.090 0.000 1.067 65 K HN 0.591 nan 8.250 nan 0.000 0.479 66 L N 6.806 128.158 121.223 0.215 0.000 2.407 66 L HA 0.171 4.509 4.340 -0.002 0.000 0.282 66 L C 0.099 176.939 176.870 -0.050 0.000 1.110 66 L CA 0.379 55.236 54.840 0.027 0.000 0.863 66 L CB -0.101 41.950 42.059 -0.013 0.000 1.207 66 L HN 0.934 nan 8.230 nan 0.000 0.454 67 L N 3.073 124.245 121.223 -0.085 0.000 2.162 67 L HA 0.212 4.551 4.340 -0.002 0.000 0.205 67 L C 0.192 177.033 176.870 -0.048 0.000 1.086 67 L CA 0.523 55.344 54.840 -0.031 0.000 0.778 67 L CB -0.171 41.894 42.059 0.010 0.000 0.928 67 L HN 0.594 nan 8.230 nan 0.000 0.446 68 D N -1.794 118.540 120.400 -0.110 0.000 2.648 68 D HA 0.326 4.965 4.640 -0.002 0.000 0.244 68 D C -1.582 174.650 176.300 -0.114 0.000 1.244 68 D CA -0.207 53.752 54.000 -0.068 0.000 0.772 68 D CB 3.571 44.376 40.800 0.008 0.000 1.379 68 D HN -0.317 nan 8.370 nan 0.000 0.428 69 V N 2.159 122.045 119.914 -0.046 0.000 2.482 69 V HA 0.538 4.656 4.120 -0.002 0.000 0.295 69 V C -1.103 175.022 176.094 0.052 0.000 1.026 69 V CA -0.434 61.851 62.300 -0.025 0.000 0.856 69 V CB 1.030 32.836 31.823 -0.028 0.000 1.001 69 V HN 0.443 nan 8.190 nan 0.000 0.424 70 I N 7.355 127.988 120.570 0.106 0.000 2.359 70 I HA 0.427 4.595 4.170 -0.002 0.000 0.284 70 I C -0.589 175.686 176.117 0.263 0.000 1.018 70 I CA -0.621 60.785 61.300 0.177 0.000 1.173 70 I CB 1.058 39.161 38.000 0.172 0.000 1.326 70 I HN 0.638 nan 8.210 nan 0.000 0.462 71 H N 6.368 125.496 119.070 0.097 0.000 2.594 71 H HA 0.576 5.131 4.556 -0.002 0.000 0.304 71 H C -0.790 174.593 175.328 0.091 0.000 1.068 71 H CA -0.501 55.596 56.048 0.081 0.000 1.308 71 H CB 0.879 30.665 29.762 0.039 0.000 1.409 71 H HN 0.746 nan 8.280 nan 0.000 0.460 72 T N 1.228 116.075 114.554 0.489 0.000 2.942 72 T HA 0.225 4.574 4.350 -0.002 0.000 0.327 72 T C -0.255 174.588 174.700 0.239 0.000 1.360 72 T CA -1.005 61.248 62.100 0.256 0.000 1.055 72 T CB 1.083 70.078 68.868 0.211 0.000 1.261 72 T HN 0.596 nan 8.240 nan 0.000 0.485 73 E N 2.010 122.295 120.200 0.142 0.000 2.325 73 E HA -0.322 4.026 4.350 -0.002 0.000 0.232 73 E C -0.015 176.654 176.600 0.116 0.000 1.276 73 E CA 0.516 56.983 56.400 0.112 0.000 0.717 73 E CB -1.515 28.247 29.700 0.103 0.000 1.192 73 E HN 0.735 nan 8.360 nan 0.000 0.380 74 N N -1.172 117.624 118.700 0.161 0.000 2.782 74 N HA -0.145 4.594 4.740 -0.002 0.000 0.251 74 N C -0.640 174.889 175.510 0.033 0.000 1.101 74 N CA 1.415 54.535 53.050 0.117 0.000 0.764 74 N CB -0.321 38.209 38.487 0.073 0.000 1.122 74 N HN 0.262 nan 8.380 nan 0.000 0.561 75 K N 0.676 121.094 120.400 0.029 0.000 2.203 75 K HA 0.504 4.823 4.320 -0.002 0.000 0.251 75 K C 0.066 176.552 176.600 -0.190 0.000 0.944 75 K CA -0.538 55.663 56.287 -0.143 0.000 0.829 75 K CB 2.198 34.556 32.500 -0.236 0.000 1.125 75 K HN 0.056 nan 8.250 nan 0.000 0.430 76 L N 3.378 124.404 121.223 -0.328 0.000 2.319 76 L HA 0.398 4.737 4.340 -0.002 0.000 0.281 76 L C -1.341 175.334 176.870 -0.325 0.000 1.005 76 L CA -0.855 53.830 54.840 -0.259 0.000 0.828 76 L CB 0.662 42.576 42.059 -0.241 0.000 1.227 76 L HN 0.546 nan 8.230 nan 0.000 0.415 77 Y N 4.794 125.074 120.300 -0.033 0.000 2.331 77 Y HA 0.432 4.981 4.550 -0.002 0.000 0.338 77 Y C 0.019 175.852 175.900 -0.112 0.000 0.992 77 Y CA -0.651 57.415 58.100 -0.056 0.000 1.121 77 Y CB 1.527 39.947 38.460 -0.068 0.000 1.184 77 Y HN 0.339 nan 8.280 nan 0.000 0.469 78 L N 4.774 125.990 121.223 -0.011 0.000 2.272 78 L HA 0.541 4.879 4.340 -0.002 0.000 0.289 78 L C -0.781 175.852 176.870 -0.395 0.000 1.032 78 L CA -1.073 53.617 54.840 -0.249 0.000 0.810 78 L CB 1.118 43.024 42.059 -0.255 0.000 1.205 78 L HN 0.342 nan 8.230 nan 0.000 0.422 79 V N 3.710 123.335 119.914 -0.482 0.000 2.370 79 V HA 0.416 4.534 4.120 -0.002 0.000 0.279 79 V C -0.240 175.579 176.094 -0.459 0.000 1.029 79 V CA -0.277 61.795 62.300 -0.380 0.000 0.870 79 V CB 0.926 32.599 31.823 -0.250 0.000 0.984 79 V HN 0.380 nan 8.190 nan 0.000 0.451 80 F N 1.892 121.846 119.950 0.007 0.000 2.556 80 F HA 0.471 4.996 4.527 -0.002 0.000 0.327 80 F C 0.683 176.518 175.800 0.058 0.000 1.059 80 F CA -1.118 56.902 58.000 0.033 0.000 0.953 80 F CB 1.232 40.252 39.000 0.032 0.000 1.227 80 F HN 0.633 nan 8.300 nan 0.000 0.478 81 E N 1.544 121.903 120.200 0.265 0.000 2.413 81 E HA 0.020 4.369 4.350 -0.002 0.000 0.263 81 E C -1.290 175.428 176.600 0.196 0.000 1.015 81 E CA -0.251 56.263 56.400 0.190 0.000 0.916 81 E CB 0.644 30.422 29.700 0.130 0.000 0.947 81 E HN 0.542 nan 8.360 nan 0.000 0.440 82 F N 3.946 123.918 119.950 0.037 0.000 2.410 82 F HA 0.358 4.884 4.527 -0.002 0.000 0.348 82 F C -1.183 174.576 175.800 -0.068 0.000 1.106 82 F CA -0.731 57.251 58.000 -0.030 0.000 1.163 82 F CB 0.580 39.532 39.000 -0.079 0.000 1.129 82 F HN 0.409 nan 8.300 nan 0.000 0.516 83 L N 6.079 126.774 121.223 -0.881 0.000 2.333 83 L HA 0.319 4.657 4.340 -0.002 0.000 0.269 83 L C 0.913 177.139 176.870 -1.073 0.000 1.010 83 L CA -0.507 53.927 54.840 -0.677 0.000 0.818 83 L CB 1.707 43.568 42.059 -0.329 0.000 1.306 83 L HN 0.617 nan 8.230 nan 0.000 0.430 84 H N -0.093 118.703 119.070 -0.457 0.000 2.525 84 H HA 0.109 4.664 4.556 -0.002 0.000 0.275 84 H C 0.003 175.242 175.328 -0.149 0.000 0.984 84 H CA 0.378 56.290 56.048 -0.227 0.000 1.264 84 H CB 0.973 30.756 29.762 0.035 0.000 1.432 84 H HN 0.463 nan 8.280 nan 0.000 0.549 85 Q N 1.461 121.220 119.800 -0.069 0.000 2.451 85 Q HA 0.255 4.594 4.340 -0.002 0.000 0.281 85 Q C -1.692 174.240 176.000 -0.114 0.000 1.099 85 Q CA -0.875 54.899 55.803 -0.048 0.000 0.806 85 Q CB 2.202 30.934 28.738 -0.010 0.000 1.419 85 Q HN 0.305 nan 8.270 nan 0.000 0.427 86 D N 0.650 121.009 120.400 -0.069 0.000 2.423 86 D HA 0.272 4.911 4.640 -0.002 0.000 0.235 86 D C 0.175 176.460 176.300 -0.025 0.000 1.011 86 D CA -0.790 53.153 54.000 -0.094 0.000 0.963 86 D CB 0.918 41.661 40.800 -0.094 0.000 1.349 86 D HN 0.455 nan 8.370 nan 0.000 0.508 87 L N 0.945 122.133 121.223 -0.059 0.000 2.131 87 L HA -0.032 4.307 4.340 -0.002 0.000 0.210 87 L C 2.088 179.017 176.870 0.099 0.000 1.092 87 L CA 1.758 56.621 54.840 0.039 0.000 0.759 87 L CB -0.610 41.419 42.059 -0.051 0.000 0.903 87 L HN 0.675 nan 8.230 nan 0.000 0.435 88 K N -0.412 120.004 120.400 0.026 0.000 2.002 88 K HA -0.210 4.109 4.320 -0.002 0.000 0.209 88 K C 2.089 178.728 176.600 0.065 0.000 1.048 88 K CA 1.673 57.983 56.287 0.038 0.000 0.930 88 K CB -0.087 32.412 32.500 -0.002 0.000 0.714 88 K HN 0.273 nan 8.250 nan 0.000 0.438 89 K N -0.254 120.185 120.400 0.067 0.000 2.057 89 K HA -0.171 4.147 4.320 -0.002 0.000 0.207 89 K C 2.123 178.802 176.600 0.132 0.000 1.049 89 K CA 1.485 57.820 56.287 0.080 0.000 0.931 89 K CB -0.325 32.217 32.500 0.071 0.000 0.714 89 K HN 0.169 nan 8.250 nan 0.000 0.440 90 F N 1.925 121.885 119.950 0.017 0.000 2.134 90 F HA -0.131 4.395 4.527 -0.002 0.000 0.299 90 F C 2.180 178.011 175.800 0.052 0.000 1.097 90 F CA 1.352 59.378 58.000 0.043 0.000 1.264 90 F CB -0.186 38.853 39.000 0.066 0.000 1.001 90 F HN -0.084 nan 8.300 nan 0.000 0.479 91 M N -0.113 119.504 119.600 0.029 0.000 2.080 91 M HA -0.243 4.235 4.480 -0.002 0.000 0.260 91 M C 1.860 178.112 176.300 -0.080 0.000 1.068 91 M CA 1.954 57.219 55.300 -0.059 0.000 1.109 91 M CB -0.647 31.983 32.600 0.050 0.000 1.342 91 M HN 0.025 nan 8.290 nan 0.000 0.405 92 D N 0.578 120.964 120.400 -0.024 0.000 2.104 92 D HA -0.121 4.517 4.640 -0.002 0.000 0.194 92 D C 1.938 178.204 176.300 -0.057 0.000 0.994 92 D CA 1.773 55.761 54.000 -0.020 0.000 0.830 92 D CB -0.288 40.516 40.800 0.007 0.000 0.959 92 D HN 0.357 nan 8.370 nan 0.000 0.452 93 A N 0.060 122.837 122.820 -0.072 0.000 2.070 93 A HA -0.080 4.239 4.320 -0.002 0.000 0.220 93 A C 2.093 179.578 177.584 -0.164 0.000 1.159 93 A CA 1.290 53.271 52.037 -0.093 0.000 0.656 93 A CB -0.076 18.895 19.000 -0.049 0.000 0.800 93 A HN 0.128 nan 8.150 nan 0.000 0.453 94 S N -0.983 114.567 115.700 -0.250 0.000 2.554 94 S HA 0.407 4.875 4.470 -0.002 0.000 0.226 94 S C 1.731 176.237 174.600 -0.156 0.000 0.980 94 S CA 0.289 58.325 58.200 -0.272 0.000 0.939 94 S CB 0.330 63.241 63.200 -0.481 0.000 0.832 94 S HN 0.713 nan 8.310 nan 0.000 0.486 95 A N 1.653 124.406 122.820 -0.111 0.000 1.972 95 A HA 0.030 4.349 4.320 -0.002 0.000 0.219 95 A C 1.870 179.418 177.584 -0.061 0.000 1.169 95 A CA 1.026 53.020 52.037 -0.072 0.000 0.635 95 A CB -0.482 18.489 19.000 -0.049 0.000 0.810 95 A HN 0.487 nan 8.150 nan 0.000 0.446 96 L N -0.494 120.693 121.223 -0.060 0.000 2.240 96 L HA -0.091 4.248 4.340 -0.002 0.000 0.211 96 L C 2.666 179.509 176.870 -0.045 0.000 1.106 96 L CA 1.873 56.686 54.840 -0.046 0.000 0.793 96 L CB -0.462 41.572 42.059 -0.041 0.000 0.927 96 L HN 0.725 nan 8.230 nan 0.000 0.446 97 T N -4.414 110.107 114.554 -0.055 0.000 3.026 97 T HA 0.345 4.694 4.350 -0.002 0.000 0.245 97 T C 0.968 175.639 174.700 -0.048 0.000 1.004 97 T CA 0.388 62.460 62.100 -0.046 0.000 1.069 97 T CB 0.758 69.599 68.868 -0.045 0.000 1.005 97 T HN 0.317 nan 8.240 nan 0.000 0.472 98 G N 1.778 110.536 108.800 -0.068 0.000 2.777 98 G HA2 -0.051 3.907 3.960 -0.002 0.000 0.686 98 G HA3 -0.051 3.907 3.960 -0.002 0.000 0.686 98 G C -0.509 174.354 174.900 -0.061 0.000 1.177 98 G CA -0.658 44.405 45.100 -0.061 0.000 0.775 98 G HN 0.722 nan 8.290 nan 0.000 0.613 99 I N 3.115 123.651 120.570 -0.057 0.000 2.752 99 I HA 0.105 4.273 4.170 -0.002 0.000 0.289 99 I C -1.353 174.780 176.117 0.026 0.000 1.197 99 I CA -1.055 60.241 61.300 -0.006 0.000 1.432 99 I CB 0.346 38.396 38.000 0.083 0.000 1.359 99 I HN 0.274 nan 8.210 nan 0.000 0.571 100 P HA -0.008 nan 4.420 nan 0.000 0.269 100 P C 0.514 177.828 177.300 0.024 0.000 1.209 100 P CA -0.392 62.718 63.100 0.017 0.000 0.776 100 P CB 0.729 32.433 31.700 0.007 0.000 0.876 101 L N 5.885 127.126 121.223 0.031 0.000 2.042 101 L HA -0.097 4.242 4.340 -0.002 0.000 0.210 101 L C -0.989 175.890 176.870 0.014 0.000 1.076 101 L CA 2.548 57.424 54.840 0.060 0.000 0.749 101 L CB -1.908 40.188 42.059 0.062 0.000 0.893 101 L HN 0.394 nan 8.230 nan 0.000 0.432 102 P HA -0.131 nan 4.420 nan 0.000 0.221 102 P C 1.855 179.099 177.300 -0.094 0.000 1.150 102 P CA 0.885 63.941 63.100 -0.075 0.000 0.800 102 P CB -0.053 31.602 31.700 -0.075 0.000 0.787 103 L N -0.572 120.587 121.223 -0.107 0.000 2.056 103 L HA -0.074 4.265 4.340 -0.002 0.000 0.207 103 L C 2.195 178.913 176.870 -0.253 0.000 1.078 103 L CA 1.572 56.262 54.840 -0.250 0.000 0.749 103 L CB -1.211 40.707 42.059 -0.234 0.000 0.901 103 L HN -0.148 nan 8.230 nan 0.000 0.433 104 I N -0.345 120.213 120.570 -0.020 0.000 2.127 104 I HA -0.376 3.793 4.170 -0.002 0.000 0.241 104 I C 2.569 178.787 176.117 0.169 0.000 1.075 104 I CA 1.850 63.239 61.300 0.148 0.000 1.334 104 I CB -0.493 37.658 38.000 0.252 0.000 1.040 104 I HN 0.324 nan 8.210 nan 0.000 0.405 105 K N 0.601 121.073 120.400 0.121 0.000 2.063 105 K HA -0.229 4.090 4.320 -0.002 0.000 0.208 105 K C 2.357 179.064 176.600 0.178 0.000 1.048 105 K CA 1.921 58.283 56.287 0.126 0.000 0.928 105 K CB -0.122 32.273 32.500 -0.175 0.000 0.713 105 K HN 0.164 nan 8.250 nan 0.000 0.442 106 S N -0.475 115.254 115.700 0.049 0.000 2.356 106 S HA -0.153 4.315 4.470 -0.002 0.000 0.223 106 S C 1.914 176.653 174.600 0.232 0.000 1.032 106 S CA 0.945 59.188 58.200 0.072 0.000 1.005 106 S CB -0.391 62.781 63.200 -0.047 0.000 0.867 106 S HN 0.403 nan 8.310 nan 0.000 0.449 107 Y N 1.219 121.568 120.300 0.081 0.000 2.181 107 Y HA -0.013 4.536 4.550 -0.002 0.000 0.288 107 Y C 2.318 178.243 175.900 0.042 0.000 1.146 107 Y CA 0.643 58.773 58.100 0.051 0.000 1.164 107 Y CB -1.264 37.229 38.460 0.056 0.000 0.982 107 Y HN 0.317 nan 8.280 nan 0.000 0.515 108 L N -0.861 120.508 121.223 0.244 0.000 2.017 108 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 108 L C 2.254 179.162 176.870 0.063 0.000 1.073 108 L CA 1.526 56.437 54.840 0.118 0.000 0.745 108 L CB -1.190 40.886 42.059 0.029 0.000 0.894 108 L HN 0.119 nan 8.230 nan 0.000 0.432 109 F N 0.224 120.092 119.950 -0.136 0.000 2.102 109 F HA -0.259 4.267 4.527 -0.002 0.000 0.298 109 F C 2.503 178.161 175.800 -0.236 0.000 1.105 109 F CA 2.003 59.710 58.000 -0.489 0.000 1.239 109 F CB -0.302 38.392 39.000 -0.509 0.000 0.991 109 F HN 0.226 nan 8.300 nan 0.000 0.474 110 Q N 0.027 119.845 119.800 0.030 0.000 2.084 110 Q HA -0.198 4.141 4.340 -0.002 0.000 0.202 110 Q C 2.324 178.265 176.000 -0.099 0.000 0.978 110 Q CA 1.947 57.737 55.803 -0.022 0.000 0.844 110 Q CB -0.322 28.469 28.738 0.089 0.000 0.898 110 Q HN 0.475 nan 8.270 nan 0.000 0.426 111 L N 0.095 121.265 121.223 -0.088 0.000 2.109 111 L HA -0.162 4.177 4.340 -0.002 0.000 0.207 111 L C 2.258 179.035 176.870 -0.156 0.000 1.086 111 L CA 0.636 55.409 54.840 -0.112 0.000 0.760 111 L CB -0.338 41.662 42.059 -0.098 0.000 0.910 111 L HN 0.228 nan 8.230 nan 0.000 0.437 112 L N -0.553 120.555 121.223 -0.191 0.000 2.043 112 L HA -0.280 4.058 4.340 -0.002 0.000 0.212 112 L C 2.760 179.466 176.870 -0.273 0.000 1.075 112 L CA 1.464 56.167 54.840 -0.227 0.000 0.752 112 L CB -0.550 41.351 42.059 -0.264 0.000 0.891 112 L HN 0.352 nan 8.230 nan 0.000 0.432 113 Q N -0.490 119.099 119.800 -0.352 0.000 2.084 113 Q HA -0.169 4.170 4.340 -0.002 0.000 0.202 113 Q C 2.347 178.200 176.000 -0.246 0.000 0.978 113 Q CA 1.508 57.159 55.803 -0.254 0.000 0.844 113 Q CB -0.495 28.123 28.738 -0.199 0.000 0.898 113 Q HN 0.639 nan 8.270 nan 0.000 0.426 114 G N 1.069 109.718 108.800 -0.252 0.000 2.446 114 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.217 114 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.217 114 G C 1.419 176.188 174.900 -0.218 0.000 1.168 114 G CA 0.570 45.459 45.100 -0.351 0.000 0.771 114 G HN 0.162 nan 8.290 nan 0.000 0.551 115 L N 0.522 121.611 121.223 -0.224 0.000 2.072 115 L HA 0.008 4.347 4.340 -0.002 0.000 0.205 115 L C 3.434 180.066 176.870 -0.397 0.000 1.079 115 L CA 0.824 55.430 54.840 -0.391 0.000 0.752 115 L CB -0.445 41.366 42.059 -0.414 0.000 0.906 115 L HN 0.313 nan 8.230 nan 0.000 0.436 116 A N 0.102 122.809 122.820 -0.189 0.000 1.917 116 A HA -0.298 4.020 4.320 -0.002 0.000 0.219 116 A C 2.153 179.750 177.584 0.022 0.000 1.182 116 A CA 1.821 53.828 52.037 -0.050 0.000 0.633 116 A CB -0.838 18.141 19.000 -0.035 0.000 0.819 116 A HN 0.405 nan 8.150 nan 0.000 0.448 117 F N 0.380 120.239 119.950 -0.152 0.000 2.051 117 F HA -0.231 4.295 4.527 -0.002 0.000 0.296 117 F C 2.591 178.454 175.800 0.104 0.000 1.122 117 F CA 1.684 59.659 58.000 -0.041 0.000 1.201 117 F CB -0.889 37.944 39.000 -0.278 0.000 0.978 117 F HN 0.315 nan 8.300 nan 0.000 0.472 118 C N 0.617 119.934 119.300 0.028 0.000 2.367 118 C HA -0.291 4.167 4.460 -0.002 0.000 0.276 118 C C 2.713 177.773 174.990 0.116 0.000 1.195 118 C CA 1.897 60.943 59.018 0.047 0.000 1.756 118 C CB -1.881 25.997 27.740 0.229 0.000 2.046 118 C HN 0.587 nan 8.230 nan 0.000 0.453 119 H N 0.698 119.802 119.070 0.056 0.000 2.352 119 H HA -0.169 4.386 4.556 -0.002 0.000 0.299 119 H C 2.513 177.825 175.328 -0.027 0.000 1.097 119 H CA 1.646 57.717 56.048 0.038 0.000 1.311 119 H CB -0.220 29.573 29.762 0.052 0.000 1.377 119 H HN 0.642 nan 8.280 nan 0.000 0.504 120 S N 0.702 116.425 115.700 0.039 0.000 2.400 120 S HA -0.207 4.262 4.470 -0.002 0.000 0.232 120 S C 1.320 175.746 174.600 -0.291 0.000 1.025 120 S CA 1.478 59.599 58.200 -0.132 0.000 0.993 120 S CB -0.431 62.652 63.200 -0.196 0.000 0.808 120 S HN 0.538 nan 8.310 nan 0.000 0.478 121 H N 1.365 120.316 119.070 -0.198 0.000 2.538 121 H HA 0.439 4.994 4.556 -0.002 0.000 0.286 121 H C 0.485 175.761 175.328 -0.087 0.000 1.035 121 H CA 0.037 55.970 56.048 -0.191 0.000 1.169 121 H CB 0.093 29.653 29.762 -0.337 0.000 1.417 121 H HN 0.129 nan 8.280 nan 0.000 0.567 122 R N -0.712 119.809 120.500 0.035 0.000 3.875 122 R HA -0.132 4.207 4.340 -0.002 0.000 0.321 122 R C -0.902 175.448 176.300 0.083 0.000 1.196 122 R CA 0.353 56.481 56.100 0.047 0.000 0.868 122 R CB -2.625 27.684 30.300 0.015 0.000 1.333 122 R HN 0.148 nan 8.270 nan 0.000 0.522 123 V N 1.999 121.990 119.914 0.129 0.000 2.394 123 V HA 0.350 4.469 4.120 -0.002 0.000 0.282 123 V C 0.623 176.901 176.094 0.306 0.000 1.031 123 V CA -0.632 61.764 62.300 0.161 0.000 0.881 123 V CB 1.709 33.585 31.823 0.088 0.000 0.982 123 V HN 0.008 nan 8.190 nan 0.000 0.451 124 L N 3.357 124.750 121.223 0.282 0.000 2.334 124 L HA 0.458 4.797 4.340 -0.002 0.000 0.275 124 L C 1.053 178.147 176.870 0.373 0.000 1.036 124 L CA -0.009 55.039 54.840 0.347 0.000 0.807 124 L CB 0.925 43.140 42.059 0.260 0.000 1.231 124 L HN 0.711 nan 8.230 nan 0.000 0.438 125 H N 1.829 121.047 119.070 0.247 0.000 2.317 125 H HA 0.044 4.599 4.556 -0.002 0.000 0.304 125 H C 0.802 176.166 175.328 0.059 0.000 1.067 125 H CA 1.854 57.905 56.048 0.006 0.000 1.352 125 H CB 0.290 29.866 29.762 -0.311 0.000 1.398 125 H HN 0.594 nan 8.280 nan 0.000 0.510 126 R N -1.831 118.863 120.500 0.322 0.000 3.621 126 R HA -0.196 4.143 4.340 -0.002 0.000 0.410 126 R C -0.380 176.054 176.300 0.224 0.000 0.541 126 R CA 1.431 57.680 56.100 0.248 0.000 1.518 126 R CB -1.689 28.755 30.300 0.239 0.000 2.022 126 R HN 0.425 nan 8.270 nan 0.000 0.356 127 D N 0.583 121.230 120.400 0.412 0.000 2.945 127 D HA 0.293 4.932 4.640 -0.002 0.000 0.369 127 D C -0.730 175.595 176.300 0.042 0.000 1.294 127 D CA -0.219 53.920 54.000 0.231 0.000 0.778 127 D CB 0.345 41.252 40.800 0.179 0.000 1.188 127 D HN 0.117 nan 8.370 nan 0.000 0.479 128 L N 1.865 122.958 121.223 -0.218 0.000 2.410 128 L HA 0.291 4.630 4.340 -0.002 0.000 0.273 128 L C 0.612 177.276 176.870 -0.342 0.000 1.152 128 L CA 0.378 54.924 54.840 -0.490 0.000 0.855 128 L CB 0.367 42.166 42.059 -0.434 0.000 1.129 128 L HN 0.133 nan 8.230 nan 0.000 0.463 129 K N 2.087 122.224 120.400 -0.437 0.000 2.575 129 K HA 0.418 4.737 4.320 -0.002 0.000 0.279 129 K C -2.803 173.519 176.600 -0.465 0.000 0.969 129 K CA -1.720 54.171 56.287 -0.660 0.000 0.868 129 K CB 1.452 33.662 32.500 -0.483 0.000 1.457 129 K HN -0.081 nan 8.250 nan 0.000 0.426 130 P HA -0.293 nan 4.420 nan 0.000 0.217 130 P C 1.103 178.300 177.300 -0.171 0.000 1.151 130 P CA 1.755 64.716 63.100 -0.230 0.000 0.849 130 P CB 0.091 31.721 31.700 -0.117 0.000 0.787 131 Q N -0.163 119.541 119.800 -0.162 0.000 2.291 131 Q HA -0.139 4.200 4.340 -0.002 0.000 0.205 131 Q C 0.801 176.718 176.000 -0.139 0.000 0.970 131 Q CA 1.528 57.257 55.803 -0.123 0.000 0.876 131 Q CB -1.085 27.591 28.738 -0.102 0.000 0.935 131 Q HN 0.384 nan 8.270 nan 0.000 0.455 132 N N 0.462 119.062 118.700 -0.167 0.000 2.251 132 N HA 0.173 4.911 4.740 -0.002 0.000 0.217 132 N C -0.587 174.806 175.510 -0.195 0.000 1.124 132 N CA -0.081 52.872 53.050 -0.162 0.000 0.843 132 N CB 0.294 38.713 38.487 -0.114 0.000 1.024 132 N HN 0.130 nan 8.380 nan 0.000 0.501 133 L N 1.144 122.242 121.223 -0.209 0.000 2.276 133 L HA 0.468 4.806 4.340 -0.002 0.000 0.286 133 L C -0.545 176.191 176.870 -0.225 0.000 1.024 133 L CA -0.740 53.964 54.840 -0.227 0.000 0.826 133 L CB 1.236 43.149 42.059 -0.242 0.000 1.211 133 L HN 0.067 nan 8.230 nan 0.000 0.422 134 L N 5.215 126.303 121.223 -0.225 0.000 2.331 134 L HA 0.672 5.010 4.340 -0.002 0.000 0.275 134 L C -0.174 176.545 176.870 -0.252 0.000 1.022 134 L CA -0.767 53.937 54.840 -0.225 0.000 0.812 134 L CB 2.013 43.942 42.059 -0.217 0.000 1.257 134 L HN 0.546 nan 8.230 nan 0.000 0.435 135 I N -0.437 119.987 120.570 -0.244 0.000 2.828 135 I HA 0.651 4.820 4.170 -0.002 0.000 0.302 135 I C -1.119 174.908 176.117 -0.148 0.000 1.101 135 I CA -0.673 60.476 61.300 -0.252 0.000 1.031 135 I CB 2.267 40.043 38.000 -0.373 0.000 1.231 135 I HN 0.653 nan 8.210 nan 0.000 0.427 136 N N 0.953 119.596 118.700 -0.096 0.000 2.653 136 N HA 0.379 5.118 4.740 -0.002 0.000 0.294 136 N C 0.531 176.027 175.510 -0.024 0.000 1.305 136 N CA -0.132 52.900 53.050 -0.031 0.000 0.827 136 N CB 0.686 39.174 38.487 0.001 0.000 1.415 136 N HN 0.728 nan 8.380 nan 0.000 0.546 137 T N -3.926 110.622 114.554 -0.008 0.000 3.072 137 T HA 0.018 4.367 4.350 -0.002 0.000 0.266 137 T C 0.821 175.519 174.700 -0.004 0.000 1.127 137 T CA 0.964 63.058 62.100 -0.010 0.000 1.107 137 T CB -0.236 68.622 68.868 -0.017 0.000 0.910 137 T HN 0.466 nan 8.240 nan 0.000 0.513 138 E N 1.112 121.313 120.200 0.002 0.000 2.435 138 E HA 0.298 4.647 4.350 -0.002 0.000 0.195 138 E C 1.681 178.289 176.600 0.014 0.000 1.029 138 E CA 0.687 57.090 56.400 0.005 0.000 0.865 138 E CB -0.515 29.189 29.700 0.007 0.000 0.833 138 E HN 0.686 nan 8.360 nan 0.000 0.510 139 G N -0.778 108.041 108.800 0.033 0.000 2.157 139 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.239 139 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.239 139 G C 0.363 175.356 174.900 0.156 0.000 0.982 139 G CA 0.083 45.231 45.100 0.080 0.000 0.650 139 G HN 0.513 nan 8.290 nan 0.000 0.527 140 A N -0.347 122.520 122.820 0.078 0.000 2.316 140 A HA 0.837 5.156 4.320 -0.002 0.000 0.284 140 A C -0.003 177.558 177.584 -0.038 0.000 1.115 140 A CA 0.047 52.110 52.037 0.044 0.000 0.812 140 A CB 0.982 19.983 19.000 0.001 0.000 1.064 140 A HN 1.365 nan 8.150 nan 0.000 0.489 141 I N 0.666 121.181 120.570 -0.092 0.000 2.545 141 I HA 0.518 4.687 4.170 -0.002 0.000 0.292 141 I C -0.862 175.162 176.117 -0.156 0.000 1.040 141 I CA -0.552 60.588 61.300 -0.267 0.000 1.068 141 I CB 1.717 39.375 38.000 -0.571 0.000 1.251 141 I HN 0.688 nan 8.210 nan 0.000 0.424 142 K N 7.389 127.691 120.400 -0.164 0.000 2.422 142 K HA 0.509 4.828 4.320 -0.002 0.000 0.251 142 K C -1.421 175.119 176.600 -0.100 0.000 0.933 142 K CA -0.839 55.396 56.287 -0.087 0.000 0.798 142 K CB 2.493 34.961 32.500 -0.054 0.000 1.238 142 K HN 0.499 nan 8.250 nan 0.000 0.428 143 L N 2.324 123.523 121.223 -0.040 0.000 2.410 143 L HA 0.329 4.668 4.340 -0.002 0.000 0.273 143 L C 0.145 177.023 176.870 0.012 0.000 1.144 143 L CA 0.027 54.828 54.840 -0.064 0.000 0.863 143 L CB 0.690 42.734 42.059 -0.025 0.000 1.140 143 L HN 0.755 nan 8.230 nan 0.000 0.463 144 A N 1.930 124.712 122.820 -0.065 0.000 2.479 144 A HA 0.562 4.881 4.320 -0.002 0.000 0.296 144 A C -0.193 177.364 177.584 -0.046 0.000 1.121 144 A CA -0.422 51.562 52.037 -0.088 0.000 0.743 144 A CB 1.280 20.151 19.000 -0.215 0.000 1.323 144 A HN 0.720 nan 8.150 nan 0.000 0.415 145 D N -0.981 119.333 120.400 -0.143 0.000 2.699 145 D HA -0.159 4.480 4.640 -0.002 0.000 0.239 145 D C -0.764 175.430 176.300 -0.178 0.000 1.136 145 D CA 0.753 54.694 54.000 -0.099 0.000 0.668 145 D CB -1.706 39.058 40.800 -0.060 0.000 1.060 145 D HN 0.462 nan 8.370 nan 0.000 0.429 146 F N 0.413 120.187 119.950 -0.294 0.000 2.569 146 F HA 0.202 4.728 4.527 -0.002 0.000 0.395 146 F C 2.021 177.576 175.800 -0.409 0.000 1.028 146 F CA 1.052 58.724 58.000 -0.547 0.000 1.158 146 F CB 0.449 39.316 39.000 -0.222 0.000 1.023 146 F HN 0.174 nan 8.300 nan 0.000 0.547 147 G N 5.397 113.903 108.800 -0.491 0.000 2.340 147 G HA2 0.349 4.308 3.960 -0.002 0.000 0.245 147 G HA3 0.349 4.308 3.960 -0.002 0.000 0.245 147 G C -0.668 174.221 174.900 -0.019 0.000 1.294 147 G CA -0.298 44.717 45.100 -0.141 0.000 0.896 147 G HN 0.393 nan 8.290 nan 0.000 0.522 165 T N 1.656 115.986 114.554 -0.374 0.000 2.680 165 T HA -0.147 4.202 4.350 -0.002 0.000 0.268 165 T C 1.441 176.132 174.700 -0.015 0.000 1.033 165 T CA 2.860 64.880 62.100 -0.133 0.000 1.152 165 T CB -0.209 68.598 68.868 -0.102 0.000 0.859 165 T HN 0.580 nan 8.240 nan 0.000 0.452 166 L N -1.904 119.321 121.223 0.003 0.000 2.749 166 L HA 0.193 4.532 4.340 -0.002 0.000 0.242 166 L C 1.818 178.806 176.870 0.197 0.000 1.103 166 L CA -0.138 54.766 54.840 0.107 0.000 0.906 166 L CB 0.064 42.189 42.059 0.109 0.000 1.228 166 L HN 0.285 nan 8.230 nan 0.000 0.517 167 W N 0.288 121.494 121.300 -0.156 0.000 2.341 167 W HA -0.184 4.474 4.660 -0.002 0.000 0.283 167 W C 1.618 177.846 176.519 -0.486 0.000 1.215 167 W CA 0.748 57.847 57.345 -0.410 0.000 1.211 167 W CB -0.838 28.150 29.460 -0.787 0.000 1.131 167 W HN 0.208 nan 8.180 nan 0.000 0.552 168 Y N -1.124 119.399 120.300 0.372 0.000 2.507 168 Y HA 0.286 4.835 4.550 -0.002 0.000 0.254 168 Y C 1.135 177.244 175.900 0.350 0.000 1.171 168 Y CA -0.743 57.559 58.100 0.336 0.000 1.238 168 Y CB -0.514 38.068 38.460 0.203 0.000 1.148 168 Y HN -0.353 nan 8.280 nan 0.000 0.525 169 R N 1.576 122.253 120.500 0.295 0.000 2.389 169 R HA 0.522 4.861 4.340 -0.002 0.000 0.295 169 R C 0.242 176.465 176.300 -0.128 0.000 1.075 169 R CA -0.198 55.963 56.100 0.102 0.000 1.005 169 R CB 0.481 30.789 30.300 0.014 0.000 0.987 169 R HN 0.251 nan 8.270 nan 0.000 0.452 170 A N 5.912 128.528 122.820 -0.340 0.000 2.445 170 A HA 0.200 4.519 4.320 -0.002 0.000 0.242 170 A C -1.561 175.616 177.584 -0.680 0.000 1.075 170 A CA -1.225 50.248 52.037 -0.939 0.000 0.777 170 A CB 0.144 18.869 19.000 -0.458 0.000 1.013 170 A HN 0.677 nan 8.150 nan 0.000 0.493 171 P HA -0.179 nan 4.420 nan 0.000 0.218 171 P C 0.993 178.371 177.300 0.130 0.000 1.149 171 P CA 1.441 64.411 63.100 -0.218 0.000 0.817 171 P CB 0.076 31.781 31.700 0.009 0.000 0.785 172 E N 0.500 120.818 120.200 0.196 0.000 2.204 172 E HA -0.113 4.236 4.350 -0.002 0.000 0.194 172 E C 2.082 178.763 176.600 0.135 0.000 0.989 172 E CA 0.823 57.433 56.400 0.351 0.000 0.824 172 E CB -1.066 28.878 29.700 0.406 0.000 0.756 172 E HN 0.306 nan 8.360 nan 0.000 0.477 173 I N 1.027 121.575 120.570 -0.038 0.000 2.233 173 I HA -0.211 3.957 4.170 -0.002 0.000 0.243 173 I C 2.639 178.737 176.117 -0.032 0.000 1.093 173 I CA 0.781 62.020 61.300 -0.102 0.000 1.380 173 I CB -0.244 37.572 38.000 -0.306 0.000 1.067 173 I HN 0.018 nan 8.210 nan 0.000 0.413 174 L N 0.284 121.477 121.223 -0.051 0.000 2.191 174 L HA -0.183 4.156 4.340 -0.002 0.000 0.212 174 L C 2.175 179.059 176.870 0.023 0.000 1.103 174 L CA 1.131 55.948 54.840 -0.039 0.000 0.769 174 L CB -0.335 41.667 42.059 -0.096 0.000 0.908 174 L HN 0.301 nan 8.230 nan 0.000 0.438 175 L N -0.607 120.663 121.223 0.080 0.000 2.591 175 L HA 0.149 4.488 4.340 -0.002 0.000 0.228 175 L C 1.325 178.254 176.870 0.099 0.000 1.133 175 L CA 0.515 55.432 54.840 0.127 0.000 0.880 175 L CB -0.122 42.023 42.059 0.143 0.000 1.033 175 L HN 0.480 nan 8.230 nan 0.000 0.450 176 G N -0.587 108.260 108.800 0.079 0.000 2.141 176 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.231 176 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.231 176 G C 0.318 175.263 174.900 0.075 0.000 0.984 176 G CA -0.035 45.104 45.100 0.066 0.000 0.660 176 G HN 0.322 nan 8.290 nan 0.000 0.525 177 C N 1.604 120.975 119.300 0.118 0.000 2.633 177 C HA 0.505 4.964 4.460 -0.002 0.000 0.415 177 C C 2.038 177.105 174.990 0.129 0.000 1.393 177 C CA 0.819 59.924 59.018 0.145 0.000 1.700 177 C CB -0.162 27.715 27.740 0.228 0.000 2.541 177 C HN 0.666 nan 8.230 nan 0.000 0.603 178 K N 3.473 123.837 120.400 -0.060 0.000 2.379 178 K HA 0.085 4.404 4.320 -0.002 0.000 0.194 178 K C -0.391 175.829 176.600 -0.633 0.000 1.031 178 K CA 0.736 56.819 56.287 -0.340 0.000 1.037 178 K CB 0.084 32.258 32.500 -0.543 0.000 0.824 178 K HN 0.698 nan 8.250 nan 0.000 0.516 179 Y N 1.914 122.193 120.300 -0.035 0.000 2.525 179 Y HA 0.227 4.775 4.550 -0.002 0.000 0.365 179 Y C -0.657 175.189 175.900 -0.090 0.000 0.929 179 Y CA -2.187 55.836 58.100 -0.129 0.000 1.196 179 Y CB -0.280 38.151 38.460 -0.050 0.000 1.232 179 Y HN 0.046 nan 8.280 nan 0.000 0.613 180 Y N -1.088 119.286 120.300 0.123 0.000 2.299 180 Y HA 0.641 5.190 4.550 -0.002 0.000 0.335 180 Y C 0.669 176.624 175.900 0.092 0.000 1.287 180 Y CA -1.401 56.763 58.100 0.108 0.000 1.424 180 Y CB 0.335 38.843 38.460 0.080 0.000 1.326 180 Y HN 0.169 nan 8.280 nan 0.000 0.567 181 S N -0.992 114.890 115.700 0.302 0.000 2.776 181 S HA 0.295 4.763 4.470 -0.002 0.000 0.306 181 S C 1.009 175.679 174.600 0.116 0.000 1.114 181 S CA -0.189 58.099 58.200 0.146 0.000 0.973 181 S CB 0.712 63.967 63.200 0.092 0.000 1.250 181 S HN 0.944 nan 8.310 nan 0.000 0.549 182 T N -1.679 112.835 114.554 -0.067 0.000 2.929 182 T HA -0.036 4.312 4.350 -0.002 0.000 0.271 182 T C 1.965 176.582 174.700 -0.139 0.000 1.085 182 T CA 1.158 63.048 62.100 -0.350 0.000 1.125 182 T CB -1.141 67.194 68.868 -0.888 0.000 0.874 182 T HN 0.966 nan 8.240 nan 0.000 0.494 183 A N 1.955 124.776 122.820 0.001 0.000 2.032 183 A HA -0.028 4.291 4.320 -0.002 0.000 0.221 183 A C 2.702 180.380 177.584 0.158 0.000 1.165 183 A CA 1.929 54.023 52.037 0.095 0.000 0.645 183 A CB -1.230 17.825 19.000 0.092 0.000 0.807 183 A HN 0.890 nan 8.150 nan 0.000 0.453 184 V N -2.143 117.855 119.914 0.140 0.000 2.490 184 V HA -0.201 3.918 4.120 -0.002 0.000 0.250 184 V C 1.670 177.889 176.094 0.208 0.000 1.061 184 V CA 2.411 64.787 62.300 0.127 0.000 1.064 184 V CB -0.749 31.066 31.823 -0.012 0.000 0.670 184 V HN 0.414 nan 8.190 nan 0.000 0.461 185 D N 0.569 121.105 120.400 0.226 0.000 2.149 185 D HA -0.020 4.619 4.640 -0.002 0.000 0.201 185 D C 2.266 178.698 176.300 0.221 0.000 0.972 185 D CA 1.306 55.449 54.000 0.238 0.000 0.835 185 D CB -0.083 40.930 40.800 0.355 0.000 0.966 185 D HN 0.412 nan 8.370 nan 0.000 0.476 186 I N 0.719 121.440 120.570 0.252 0.000 2.127 186 I HA -0.250 3.919 4.170 -0.002 0.000 0.241 186 I C 2.447 178.688 176.117 0.207 0.000 1.075 186 I CA 0.904 62.326 61.300 0.202 0.000 1.334 186 I CB -1.248 36.868 38.000 0.193 0.000 1.040 186 I HN 0.279 nan 8.210 nan 0.000 0.405 187 W N 2.341 123.691 121.300 0.084 0.000 2.301 187 W HA -0.298 4.361 4.660 -0.002 0.000 0.325 187 W C 2.689 179.283 176.519 0.126 0.000 1.250 187 W CA 2.403 59.802 57.345 0.089 0.000 1.261 187 W CB -0.536 28.966 29.460 0.070 0.000 1.157 187 W HN 0.137 nan 8.180 nan 0.000 0.473 188 S N 1.195 117.143 115.700 0.413 0.000 2.365 188 S HA -0.264 4.205 4.470 -0.002 0.000 0.225 188 S C 1.699 176.391 174.600 0.154 0.000 1.039 188 S CA 1.773 60.169 58.200 0.328 0.000 1.033 188 S CB -0.981 62.359 63.200 0.232 0.000 0.887 188 S HN 0.289 nan 8.310 nan 0.000 0.447 189 L N 2.025 123.299 121.223 0.085 0.000 2.141 189 L HA 0.103 4.441 4.340 -0.002 0.000 0.209 189 L C 2.239 179.153 176.870 0.074 0.000 1.094 189 L CA 1.741 56.605 54.840 0.041 0.000 0.763 189 L CB -1.276 40.794 42.059 0.018 0.000 0.908 189 L HN 0.298 nan 8.230 nan 0.000 0.437 190 G N -1.274 107.545 108.800 0.030 0.000 2.422 190 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.218 190 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.218 190 G C 1.588 176.443 174.900 -0.074 0.000 1.146 190 G CA 1.009 46.109 45.100 -0.001 0.000 0.769 190 G HN 0.520 nan 8.290 nan 0.000 0.547 191 C N 0.249 119.486 119.300 -0.105 0.000 2.429 191 C HA 0.080 4.539 4.460 -0.002 0.000 0.277 191 C C 2.834 177.879 174.990 0.092 0.000 1.262 191 C CA 0.391 59.371 59.018 -0.063 0.000 1.733 191 C CB -0.899 26.927 27.740 0.143 0.000 2.010 191 C HN 0.475 nan 8.230 nan 0.000 0.483 192 I N 0.008 120.682 120.570 0.173 0.000 2.252 192 I HA -0.171 3.998 4.170 -0.002 0.000 0.245 192 I C 2.463 178.683 176.117 0.173 0.000 1.102 192 I CA 1.343 62.734 61.300 0.152 0.000 1.385 192 I CB -0.592 37.420 38.000 0.020 0.000 1.064 192 I HN 0.240 nan 8.210 nan 0.000 0.414 193 F N 2.442 122.383 119.950 -0.015 0.000 2.065 193 F HA -0.299 4.226 4.527 -0.002 0.000 0.298 193 F C 2.508 178.267 175.800 -0.068 0.000 1.112 193 F CA 1.455 59.446 58.000 -0.016 0.000 1.212 193 F CB -1.016 37.955 39.000 -0.049 0.000 0.975 193 F HN 0.049 nan 8.300 nan 0.000 0.476 194 A N -0.023 122.664 122.820 -0.221 0.000 1.892 194 A HA -0.295 4.023 4.320 -0.002 0.000 0.218 194 A C 2.306 179.748 177.584 -0.236 0.000 1.188 194 A CA 1.998 53.788 52.037 -0.410 0.000 0.631 194 A CB -1.230 17.476 19.000 -0.489 0.000 0.822 194 A HN 0.594 nan 8.150 nan 0.000 0.447 195 E N -0.806 119.326 120.200 -0.113 0.000 2.118 195 E HA -0.200 4.148 4.350 -0.002 0.000 0.195 195 E C 2.086 178.690 176.600 0.007 0.000 0.992 195 E CA 1.410 57.786 56.400 -0.041 0.000 0.804 195 E CB -0.195 29.549 29.700 0.074 0.000 0.741 195 E HN 0.683 nan 8.360 nan 0.000 0.458 196 M N -0.184 119.460 119.600 0.073 0.000 2.159 196 M HA -0.166 4.312 4.480 -0.002 0.000 0.263 196 M C 2.269 178.603 176.300 0.056 0.000 1.063 196 M CA 1.021 56.388 55.300 0.111 0.000 1.110 196 M CB 0.002 32.736 32.600 0.223 0.000 1.374 196 M HN 0.092 nan 8.290 nan 0.000 0.411 197 V N 0.026 119.943 119.914 0.005 0.000 2.323 197 V HA -0.195 3.923 4.120 -0.002 0.000 0.244 197 V C 2.563 178.609 176.094 -0.081 0.000 1.041 197 V CA 2.294 64.567 62.300 -0.045 0.000 1.025 197 V CB -0.892 30.830 31.823 -0.168 0.000 0.656 197 V HN 0.620 nan 8.190 nan 0.000 0.451 198 T N -2.891 111.590 114.554 -0.122 0.000 3.054 198 T HA 0.008 4.357 4.350 -0.002 0.000 0.259 198 T C 1.159 175.802 174.700 -0.094 0.000 1.092 198 T CA 0.415 62.438 62.100 -0.128 0.000 1.121 198 T CB -0.074 68.683 68.868 -0.185 0.000 0.912 198 T HN 0.415 nan 8.240 nan 0.000 0.489 199 R N -0.004 120.454 120.500 -0.070 0.000 3.776 199 R HA -0.093 4.245 4.340 -0.002 0.000 0.312 199 R C -0.125 176.141 176.300 -0.057 0.000 1.181 199 R CA 0.683 56.754 56.100 -0.049 0.000 0.836 199 R CB -1.941 28.330 30.300 -0.048 0.000 1.324 199 R HN 0.445 nan 8.270 nan 0.000 0.501 200 R N -0.295 120.152 120.500 -0.088 0.000 2.673 200 R HA 0.645 4.984 4.340 -0.002 0.000 0.281 200 R C -0.580 175.627 176.300 -0.155 0.000 0.991 200 R CA -0.327 55.705 56.100 -0.113 0.000 0.896 200 R CB 1.820 32.029 30.300 -0.152 0.000 1.201 200 R HN 0.163 nan 8.270 nan 0.000 0.457 201 A N 2.636 125.349 122.820 -0.177 0.000 2.540 201 A HA -0.027 4.292 4.320 -0.002 0.000 0.239 201 A C 1.059 178.386 177.584 -0.429 0.000 1.061 201 A CA -0.107 51.766 52.037 -0.274 0.000 0.758 201 A CB 0.222 18.901 19.000 -0.536 0.000 0.991 201 A HN 0.691 nan 8.150 nan 0.000 0.502 202 L N 1.956 122.888 121.223 -0.485 0.000 2.005 202 L HA 0.133 4.471 4.340 -0.002 0.000 0.207 202 L C 0.170 176.547 176.870 -0.822 0.000 1.072 202 L CA 1.926 56.298 54.840 -0.780 0.000 0.744 202 L CB -0.419 41.003 42.059 -1.062 0.000 0.895 202 L HN 0.603 nan 8.230 nan 0.000 0.433 203 F N 0.828 120.537 119.950 -0.402 0.000 2.660 203 F HA 0.402 4.928 4.527 -0.002 0.000 0.352 203 F C -2.168 173.230 175.800 -0.669 0.000 1.257 203 F CA -2.723 55.044 58.000 -0.388 0.000 1.200 203 F CB 0.328 39.218 39.000 -0.182 0.000 1.473 203 F HN 0.014 nan 8.300 nan 0.000 0.561 204 P HA 0.179 nan 4.420 nan 0.000 0.219 204 P C 0.628 177.514 177.300 -0.690 0.000 1.832 204 P CA 0.156 62.222 63.100 -1.723 0.000 1.014 204 P CB 0.428 31.156 31.700 -1.619 0.000 1.939 205 G N 1.965 110.602 108.800 -0.271 0.000 2.483 205 G HA2 0.181 4.140 3.960 -0.002 0.000 0.248 205 G HA3 0.181 4.140 3.960 -0.002 0.000 0.248 205 G C 0.451 175.476 174.900 0.208 0.000 1.248 205 G CA -0.369 44.731 45.100 0.000 0.000 0.838 205 G HN 0.309 nan 8.290 nan 0.000 0.566 206 D N -1.329 119.134 120.400 0.105 0.000 2.440 206 D HA 0.135 4.773 4.640 -0.002 0.000 0.216 206 D C 0.727 177.049 176.300 0.037 0.000 1.150 206 D CA 0.232 54.301 54.000 0.114 0.000 0.832 206 D CB 0.190 41.050 40.800 0.100 0.000 0.992 206 D HN 0.449 nan 8.370 nan 0.000 0.502 207 S N -1.611 114.087 115.700 -0.002 0.000 2.643 207 S HA 0.320 4.788 4.470 -0.002 0.000 0.270 207 S C 0.502 175.054 174.600 -0.079 0.000 1.166 207 S CA -0.801 57.375 58.200 -0.040 0.000 0.815 207 S CB 1.612 64.776 63.200 -0.059 0.000 1.139 207 S HN -0.136 nan 8.310 nan 0.000 0.472 208 E N -0.393 119.749 120.200 -0.097 0.000 2.106 208 E HA -0.056 4.292 4.350 -0.002 0.000 0.192 208 E C 1.406 177.861 176.600 -0.242 0.000 0.984 208 E CA 1.005 57.326 56.400 -0.131 0.000 0.806 208 E CB -0.194 29.446 29.700 -0.099 0.000 0.750 208 E HN 0.513 nan 8.360 nan 0.000 0.458 209 I N 1.346 121.738 120.570 -0.296 0.000 2.500 209 I HA -0.167 4.001 4.170 -0.002 0.000 0.252 209 I C 1.798 177.548 176.117 -0.612 0.000 1.142 209 I CA 1.206 62.172 61.300 -0.557 0.000 1.451 209 I CB -0.051 37.629 38.000 -0.534 0.000 1.093 209 I HN -0.046 nan 8.210 nan 0.000 0.430 210 D N -0.657 119.549 120.400 -0.323 0.000 2.144 210 D HA -0.255 4.384 4.640 -0.002 0.000 0.200 210 D C 2.131 178.305 176.300 -0.210 0.000 0.978 210 D CA 1.046 54.922 54.000 -0.207 0.000 0.833 210 D CB 0.069 40.808 40.800 -0.101 0.000 0.961 210 D HN 0.240 nan 8.370 nan 0.000 0.470 211 Q N -0.288 119.390 119.800 -0.204 0.000 2.046 211 Q HA -0.071 4.268 4.340 -0.002 0.000 0.200 211 Q C 1.980 177.787 176.000 -0.321 0.000 0.975 211 Q CA 1.034 56.726 55.803 -0.184 0.000 0.836 211 Q CB -0.617 28.058 28.738 -0.105 0.000 0.896 211 Q HN 0.347 nan 8.270 nan 0.000 0.428 212 L N -0.479 120.480 121.223 -0.440 0.000 2.012 212 L HA -0.124 4.214 4.340 -0.002 0.000 0.210 212 L C 1.939 178.289 176.870 -0.865 0.000 1.073 212 L CA 1.732 56.145 54.840 -0.711 0.000 0.748 212 L CB -0.748 40.836 42.059 -0.792 0.000 0.891 212 L HN 0.268 nan 8.230 nan 0.000 0.431 213 F N -0.264 119.236 119.950 -0.750 0.000 2.293 213 F HA -0.088 4.437 4.527 -0.003 0.000 0.300 213 F C 2.645 178.072 175.800 -0.622 0.000 1.086 213 F CA 0.853 58.468 58.000 -0.641 0.000 1.375 213 F CB -0.996 37.806 39.000 -0.331 0.000 1.045 213 F HN 0.119 nan 8.300 nan 0.000 0.516 214 R N 0.100 120.435 120.500 -0.276 0.000 2.075 214 R HA -0.092 4.246 4.340 -0.002 0.000 0.232 214 R C 2.278 178.425 176.300 -0.255 0.000 1.126 214 R CA 1.160 57.119 56.100 -0.235 0.000 0.963 214 R CB -0.389 29.829 30.300 -0.136 0.000 0.858 214 R HN 0.220 nan 8.270 nan 0.000 0.435 215 I N 0.008 120.302 120.570 -0.461 0.000 2.142 215 I HA -0.295 3.874 4.170 -0.002 0.000 0.240 215 I C 1.710 177.858 176.117 0.051 0.000 1.078 215 I CA 1.164 62.110 61.300 -0.589 0.000 1.343 215 I CB -0.328 37.384 38.000 -0.480 0.000 1.046 215 I HN 0.061 nan 8.210 nan 0.000 0.405 216 F N 1.294 121.231 119.950 -0.022 0.000 2.120 216 F HA -0.213 4.313 4.527 -0.002 0.000 0.300 216 F C 2.695 178.489 175.800 -0.009 0.000 1.095 216 F CA 1.326 59.401 58.000 0.126 0.000 1.249 216 F CB -1.377 37.770 39.000 0.244 0.000 0.995 216 F HN 0.033 nan 8.300 nan 0.000 0.480 217 R N -0.711 119.648 120.500 -0.234 0.000 2.120 217 R HA -0.119 4.220 4.340 -0.002 0.000 0.234 217 R C 2.096 178.364 176.300 -0.054 0.000 1.123 217 R CA 1.879 57.716 56.100 -0.438 0.000 0.975 217 R CB -0.551 29.351 30.300 -0.663 0.000 0.866 217 R HN 0.244 nan 8.270 nan 0.000 0.446 218 T N 0.448 115.042 114.554 0.066 0.000 2.866 218 T HA 0.091 4.439 4.350 -0.002 0.000 0.250 218 T C 1.589 176.429 174.700 0.233 0.000 1.033 218 T CA 0.666 62.862 62.100 0.160 0.000 1.145 218 T CB 0.151 69.212 68.868 0.321 0.000 0.866 218 T HN 0.093 nan 8.240 nan 0.000 0.434 219 L N 0.511 121.915 121.223 0.302 0.000 2.607 219 L HA 0.374 4.712 4.340 -0.002 0.000 0.228 219 L C 1.044 178.168 176.870 0.423 0.000 1.123 219 L CA -0.238 54.811 54.840 0.348 0.000 0.890 219 L CB -0.312 41.889 42.059 0.237 0.000 1.103 219 L HN 0.440 nan 8.230 nan 0.000 0.468 220 G N 0.338 109.374 108.800 0.394 0.000 2.895 220 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.686 220 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.686 220 G C -0.190 174.882 174.900 0.287 0.000 1.108 220 G CA -0.834 44.472 45.100 0.344 0.000 0.761 220 G HN -0.058 nan 8.290 nan 0.000 0.611 221 T N 5.246 119.881 114.554 0.134 0.000 2.822 221 T HA 0.377 4.726 4.350 -0.002 0.000 0.288 221 T C -1.156 173.317 174.700 -0.377 0.000 0.991 221 T CA 0.604 62.506 62.100 -0.331 0.000 1.176 221 T CB 0.710 69.453 68.868 -0.207 0.000 0.951 221 T HN 0.629 nan 8.240 nan 0.000 0.526 222 P HA 0.362 nan 4.420 nan 0.000 0.274 222 P C -0.844 176.315 177.300 -0.235 0.000 1.237 222 P CA -0.437 62.345 63.100 -0.529 0.000 0.793 222 P CB 0.839 32.078 31.700 -0.768 0.000 0.977 223 D N -1.025 119.304 120.400 -0.118 0.000 2.744 223 D HA 0.154 4.793 4.640 -0.002 0.000 0.304 223 D C 0.721 176.979 176.300 -0.069 0.000 1.179 223 D CA -0.568 53.375 54.000 -0.095 0.000 1.024 223 D CB 0.090 40.858 40.800 -0.052 0.000 1.453 223 D HN 0.101 nan 8.370 nan 0.000 0.529 224 E N -0.385 119.762 120.200 -0.089 0.000 2.265 224 E HA -0.049 4.300 4.350 -0.002 0.000 0.196 224 E C 2.011 178.615 176.600 0.006 0.000 0.996 224 E CA 0.579 56.943 56.400 -0.060 0.000 0.832 224 E CB -0.131 29.520 29.700 -0.082 0.000 0.756 224 E HN 0.358 nan 8.360 nan 0.000 0.491 225 V N 1.387 121.308 119.914 0.011 0.000 2.233 225 V HA -0.238 3.880 4.120 -0.002 0.000 0.247 225 V C 2.654 178.786 176.094 0.062 0.000 1.050 225 V CA 2.104 64.422 62.300 0.030 0.000 1.010 225 V CB -0.879 30.959 31.823 0.025 0.000 0.637 225 V HN 0.259 nan 8.190 nan 0.000 0.444 226 V N -4.720 115.249 119.914 0.093 0.000 2.951 226 V HA 0.046 4.164 4.120 -0.002 0.000 0.255 226 V C 0.799 177.029 176.094 0.227 0.000 1.088 226 V CA 0.597 62.983 62.300 0.142 0.000 1.109 226 V CB -0.030 31.905 31.823 0.188 0.000 0.724 226 V HN 0.622 nan 8.190 nan 0.000 0.471 227 W N 2.459 123.754 121.300 -0.009 0.000 2.330 227 W HA 0.589 5.248 4.660 -0.002 0.000 0.286 227 W C -3.325 173.171 176.519 -0.039 0.000 1.019 227 W CA -3.359 53.986 57.345 -0.001 0.000 1.485 227 W CB 0.741 30.192 29.460 -0.015 0.000 1.457 227 W HN 0.105 nan 8.180 nan 0.000 0.359 228 P HA 0.191 nan 4.420 nan 0.000 0.261 228 P C 0.937 178.275 177.300 0.063 0.000 1.183 228 P CA 2.493 65.657 63.100 0.107 0.000 0.761 228 P CB 0.640 32.402 31.700 0.103 0.000 0.785 229 G N 1.962 110.707 108.800 -0.091 0.000 2.195 229 G HA2 -0.318 3.640 3.960 -0.002 0.000 0.246 229 G HA3 -0.318 3.640 3.960 -0.002 0.000 0.246 229 G C 1.016 175.686 174.900 -0.384 0.000 0.984 229 G CA 0.136 45.140 45.100 -0.159 0.000 0.633 229 G HN 0.505 nan 8.290 nan 0.000 0.525 230 V N 1.864 121.392 119.914 -0.642 0.000 2.392 230 V HA -0.142 3.976 4.120 -0.002 0.000 0.249 230 V C 3.033 178.605 176.094 -0.870 0.000 1.059 230 V CA 3.963 65.661 62.300 -1.003 0.000 1.051 230 V CB -0.532 30.613 31.823 -1.131 0.000 0.658 230 V HN 1.144 nan 8.190 nan 0.000 0.455 231 T N -3.158 110.862 114.554 -0.891 0.000 3.113 231 T HA -0.021 4.328 4.350 -0.002 0.000 0.263 231 T C 1.382 175.746 174.700 -0.561 0.000 1.143 231 T CA 1.225 62.604 62.100 -1.202 0.000 1.090 231 T CB -0.215 68.163 68.868 -0.816 0.000 0.922 231 T HN 0.493 nan 8.240 nan 0.000 0.521 232 S N 1.037 116.521 115.700 -0.360 0.000 2.572 232 S HA 0.411 4.879 4.470 -0.002 0.000 0.228 232 S C 0.541 175.076 174.600 -0.109 0.000 0.963 232 S CA -0.493 57.603 58.200 -0.173 0.000 0.939 232 S CB -0.234 62.890 63.200 -0.126 0.000 0.804 232 S HN 0.520 nan 8.310 nan 0.000 0.480 233 M N 1.828 121.350 119.600 -0.131 0.000 2.242 233 M HA 0.211 4.690 4.480 -0.002 0.000 0.344 233 M C -1.793 174.531 176.300 0.040 0.000 1.140 233 M CA -1.873 53.403 55.300 -0.040 0.000 1.160 233 M CB -0.188 32.367 32.600 -0.076 0.000 1.491 233 M HN -0.176 nan 8.290 nan 0.000 0.459 234 P HA -0.151 nan 4.420 nan 0.000 0.216 234 P C 0.218 177.548 177.300 0.050 0.000 1.153 234 P CA 1.449 64.573 63.100 0.040 0.000 0.858 234 P CB 0.174 31.895 31.700 0.036 0.000 0.789 235 D N -3.203 117.246 120.400 0.081 0.000 2.368 235 D HA 0.035 4.673 4.640 -0.002 0.000 0.218 235 D C 0.125 176.502 176.300 0.128 0.000 1.112 235 D CA -0.286 53.768 54.000 0.089 0.000 0.834 235 D CB -0.535 40.325 40.800 0.100 0.000 0.953 235 D HN 0.215 nan 8.370 nan 0.000 0.505 236 Y N 2.362 122.663 120.300 0.002 0.000 2.425 236 Y HA 0.147 4.695 4.550 -0.002 0.000 0.331 236 Y C -0.046 175.601 175.900 -0.422 0.000 1.157 236 Y CA -0.072 57.983 58.100 -0.075 0.000 1.372 236 Y CB 0.516 38.923 38.460 -0.089 0.000 1.253 236 Y HN -0.358 nan 8.280 nan 0.000 0.536 237 K N 7.781 127.017 120.400 -1.941 0.000 2.376 237 K HA 0.265 4.584 4.320 -0.002 0.000 0.257 237 K C -2.381 173.412 176.600 -1.345 0.000 0.939 237 K CA -1.969 53.523 56.287 -1.324 0.000 0.809 237 K CB 1.646 33.504 32.500 -1.069 0.000 1.121 237 K HN 0.394 nan 8.250 nan 0.000 0.425 238 P HA -0.180 nan 4.420 nan 0.000 0.220 238 P C 0.967 178.138 177.300 -0.215 0.000 1.144 238 P CA 1.257 64.241 63.100 -0.193 0.000 0.800 238 P CB 0.246 31.915 31.700 -0.052 0.000 0.772 239 S N -2.734 112.806 115.700 -0.266 0.000 2.603 239 S HA 0.009 4.478 4.470 -0.002 0.000 0.220 239 S C 0.604 175.181 174.600 -0.038 0.000 0.967 239 S CA -0.254 57.863 58.200 -0.137 0.000 0.920 239 S CB -1.099 62.042 63.200 -0.097 0.000 0.773 239 S HN -0.144 nan 8.310 nan 0.000 0.529 240 F N 3.712 123.591 119.950 -0.118 0.000 2.629 240 F HA 0.291 4.817 4.527 -0.002 0.000 0.377 240 F C -1.929 173.717 175.800 -0.256 0.000 1.101 240 F CA -2.456 55.509 58.000 -0.058 0.000 1.301 240 F CB -0.758 38.252 39.000 0.018 0.000 1.062 240 F HN 0.075 nan 8.300 nan 0.000 0.583 241 P HA 0.084 nan 4.420 nan 0.000 0.269 241 P C -1.043 175.805 177.300 -0.753 0.000 1.215 241 P CA -0.197 62.447 63.100 -0.759 0.000 0.780 241 P CB 0.435 31.235 31.700 -1.501 0.000 0.898 242 K N 2.014 122.024 120.400 -0.650 0.000 2.414 242 K HA 0.257 4.576 4.320 -0.002 0.000 0.251 242 K C -0.622 175.768 176.600 -0.349 0.000 1.037 242 K CA -0.316 55.752 56.287 -0.366 0.000 0.980 242 K CB 0.812 33.192 32.500 -0.199 0.000 1.280 242 K HN 0.473 nan 8.250 nan 0.000 0.451 243 W N 1.421 122.705 121.300 -0.027 0.000 2.376 243 W HA 0.387 5.046 4.660 -0.002 0.000 0.322 243 W C 0.450 176.987 176.519 0.030 0.000 1.160 243 W CA -1.031 56.319 57.345 0.010 0.000 1.218 243 W CB 1.163 30.648 29.460 0.041 0.000 1.205 243 W HN 0.469 nan 8.180 nan 0.000 0.559 244 A N 3.369 126.340 122.820 0.251 0.000 2.371 244 A HA 0.374 4.693 4.320 -0.002 0.000 0.257 244 A C 0.289 177.998 177.584 0.208 0.000 1.089 244 A CA -0.570 51.575 52.037 0.180 0.000 0.794 244 A CB 0.322 19.397 19.000 0.125 0.000 1.029 244 A HN 0.682 nan 8.150 nan 0.000 0.488 245 R N 2.219 122.832 120.500 0.188 0.000 2.389 245 R HA 0.175 4.514 4.340 -0.002 0.000 0.295 245 R C -0.500 175.898 176.300 0.164 0.000 1.075 245 R CA -0.402 55.820 56.100 0.203 0.000 1.005 245 R CB 0.445 30.877 30.300 0.220 0.000 0.987 245 R HN 0.727 nan 8.270 nan 0.000 0.452 246 Q N 1.857 121.753 119.800 0.160 0.000 2.471 246 Q HA 0.028 4.367 4.340 -0.002 0.000 0.223 246 Q C -0.680 175.415 176.000 0.158 0.000 1.045 246 Q CA 0.042 55.920 55.803 0.125 0.000 0.956 246 Q CB 0.440 29.227 28.738 0.082 0.000 1.249 246 Q HN 0.597 nan 8.270 nan 0.000 0.549 247 D N 0.440 120.912 120.400 0.120 0.000 2.338 247 D HA 0.042 4.681 4.640 -0.002 0.000 0.255 247 D C 0.458 176.865 176.300 0.179 0.000 1.237 247 D CA -0.069 54.006 54.000 0.126 0.000 0.883 247 D CB 0.130 40.970 40.800 0.066 0.000 1.087 247 D HN 0.246 nan 8.370 nan 0.000 0.485 248 F N 1.806 121.727 119.950 -0.048 0.000 2.184 248 F HA -0.264 4.262 4.527 -0.002 0.000 0.301 248 F C 2.682 178.420 175.800 -0.103 0.000 1.076 248 F CA 1.369 59.314 58.000 -0.092 0.000 1.295 248 F CB -0.934 37.998 39.000 -0.114 0.000 1.026 248 F HN 0.426 nan 8.300 nan 0.000 0.494 249 S N -0.581 115.177 115.700 0.097 0.000 2.419 249 S HA -0.284 4.185 4.470 -0.002 0.000 0.235 249 S C 2.041 176.622 174.600 -0.032 0.000 1.019 249 S CA 1.503 59.712 58.200 0.014 0.000 0.982 249 S CB -0.654 62.557 63.200 0.019 0.000 0.789 249 S HN 0.543 nan 8.310 nan 0.000 0.490 250 K N 0.692 121.074 120.400 -0.029 0.000 2.243 250 K HA 0.100 4.419 4.320 -0.002 0.000 0.201 250 K C 1.753 178.277 176.600 -0.127 0.000 1.051 250 K CA 0.862 57.113 56.287 -0.060 0.000 0.970 250 K CB -0.031 32.451 32.500 -0.031 0.000 0.755 250 K HN 0.353 nan 8.250 nan 0.000 0.465 251 V N 0.891 120.691 119.914 -0.191 0.000 2.346 251 V HA -0.105 4.014 4.120 -0.002 0.000 0.244 251 V C 1.481 177.353 176.094 -0.369 0.000 1.037 251 V CA 1.372 63.467 62.300 -0.341 0.000 1.029 251 V CB 0.659 32.141 31.823 -0.569 0.000 0.663 251 V HN 0.339 nan 8.190 nan 0.000 0.454 252 V N -1.859 117.849 119.914 -0.342 0.000 2.727 252 V HA 0.461 4.580 4.120 -0.002 0.000 0.336 252 V C -2.491 173.475 176.094 -0.213 0.000 1.228 252 V CA -1.805 60.301 62.300 -0.323 0.000 1.270 252 V CB 0.057 31.614 31.823 -0.444 0.000 1.486 252 V HN 0.314 nan 8.190 nan 0.000 0.638 253 P HA 0.379 nan 4.420 nan 0.000 0.272 253 P C -2.438 174.800 177.300 -0.103 0.000 1.223 253 P CA -1.055 61.980 63.100 -0.108 0.000 0.784 253 P CB 1.028 32.680 31.700 -0.081 0.000 0.923 254 P HA 0.225 nan 4.420 nan 0.000 0.285 254 P C -0.073 177.206 177.300 -0.035 0.000 1.758 254 P CA -0.660 62.411 63.100 -0.048 0.000 1.278 254 P CB 0.139 31.821 31.700 -0.030 0.000 1.620 255 L N 2.478 123.661 121.223 -0.066 0.000 2.559 255 L HA 0.009 4.347 4.340 -0.002 0.000 0.282 255 L C 0.509 177.369 176.870 -0.016 0.000 1.232 255 L CA 0.520 55.328 54.840 -0.052 0.000 0.885 255 L CB -0.258 41.695 42.059 -0.177 0.000 1.131 255 L HN 0.109 nan 8.230 nan 0.000 0.498 256 D N 1.886 122.317 120.400 0.052 0.000 2.371 256 D HA 0.020 4.659 4.640 -0.002 0.000 0.242 256 D C 0.766 177.093 176.300 0.045 0.000 1.218 256 D CA -0.142 53.897 54.000 0.065 0.000 0.945 256 D CB 0.444 41.312 40.800 0.114 0.000 1.137 256 D HN 0.623 nan 8.370 nan 0.000 0.464 257 E N -0.562 119.669 120.200 0.051 0.000 2.153 257 E HA -0.180 4.169 4.350 -0.002 0.000 0.194 257 E C 1.048 177.684 176.600 0.061 0.000 0.988 257 E CA 1.282 57.706 56.400 0.039 0.000 0.811 257 E CB -0.158 29.564 29.700 0.038 0.000 0.746 257 E HN 0.457 nan 8.360 nan 0.000 0.466 258 D N -0.834 119.644 120.400 0.130 0.000 2.097 258 D HA -0.097 4.542 4.640 -0.002 0.000 0.195 258 D C 1.825 178.130 176.300 0.008 0.000 0.989 258 D CA 1.484 55.625 54.000 0.237 0.000 0.827 258 D CB -0.630 40.398 40.800 0.379 0.000 0.966 258 D HN 0.364 nan 8.370 nan 0.000 0.456 259 G N 0.722 109.403 108.800 -0.200 0.000 2.421 259 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.216 259 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.216 259 G C 1.745 176.395 174.900 -0.418 0.000 1.171 259 G CA 0.386 44.992 45.100 -0.823 0.000 0.775 259 G HN 0.209 nan 8.290 nan 0.000 0.543 260 R N 0.240 120.614 120.500 -0.211 0.000 2.091 260 R HA -0.082 4.257 4.340 -0.002 0.000 0.238 260 R C 2.942 179.195 176.300 -0.078 0.000 1.136 260 R CA 1.510 57.555 56.100 -0.091 0.000 0.959 260 R CB -0.404 29.897 30.300 0.002 0.000 0.856 260 R HN 0.440 nan 8.270 nan 0.000 0.437 261 S N 0.799 116.447 115.700 -0.087 0.000 2.368 261 S HA -0.114 4.354 4.470 -0.002 0.000 0.224 261 S C 1.923 176.446 174.600 -0.128 0.000 1.029 261 S CA 0.934 59.101 58.200 -0.055 0.000 0.988 261 S CB -0.134 63.126 63.200 0.099 0.000 0.838 261 S HN 0.250 nan 8.310 nan 0.000 0.462 262 L N 1.393 122.403 121.223 -0.354 0.000 2.017 262 L HA 0.085 4.424 4.340 -0.002 0.000 0.208 262 L C 2.205 178.947 176.870 -0.213 0.000 1.073 262 L CA 1.858 56.376 54.840 -0.537 0.000 0.745 262 L CB -1.011 40.496 42.059 -0.920 0.000 0.894 262 L HN 0.464 nan 8.230 nan 0.000 0.432 263 L N -0.406 120.745 121.223 -0.120 0.000 2.046 263 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 263 L C 2.733 179.597 176.870 -0.011 0.000 1.077 263 L CA 2.184 57.010 54.840 -0.023 0.000 0.747 263 L CB -0.950 41.019 42.059 -0.150 0.000 0.896 263 L HN 0.615 nan 8.230 nan 0.000 0.432 264 S N -1.650 113.995 115.700 -0.091 0.000 2.402 264 S HA -0.222 4.247 4.470 -0.002 0.000 0.229 264 S C 1.844 176.112 174.600 -0.553 0.000 1.021 264 S CA 1.140 59.097 58.200 -0.404 0.000 0.974 264 S CB -0.608 62.096 63.200 -0.827 0.000 0.800 264 S HN 0.692 nan 8.310 nan 0.000 0.484 265 Q N 0.249 119.768 119.800 -0.469 0.000 2.245 265 Q HA 0.178 4.517 4.340 -0.002 0.000 0.201 265 Q C 2.138 177.944 176.000 -0.324 0.000 0.955 265 Q CA 1.098 56.546 55.803 -0.592 0.000 0.870 265 Q CB -0.283 28.351 28.738 -0.173 0.000 0.945 265 Q HN 0.647 nan 8.270 nan 0.000 0.461 266 M N -0.045 119.450 119.600 -0.175 0.000 2.394 266 M HA -0.049 4.430 4.480 -0.002 0.000 0.264 266 M C 1.257 177.497 176.300 -0.099 0.000 1.073 266 M CA 1.020 56.281 55.300 -0.066 0.000 1.111 266 M CB 0.253 32.839 32.600 -0.024 0.000 1.401 266 M HN 0.115 nan 8.290 nan 0.000 0.448 267 L N -1.179 119.923 121.223 -0.201 0.000 2.818 267 L HA 0.184 4.523 4.340 -0.002 0.000 0.243 267 L C -0.038 176.828 176.870 -0.007 0.000 1.185 267 L CA -0.358 54.312 54.840 -0.283 0.000 0.988 267 L CB -0.566 41.292 42.059 -0.335 0.000 1.292 267 L HN 0.223 nan 8.230 nan 0.000 0.519 268 H N -1.166 117.929 119.070 0.042 0.000 3.034 268 H HA -0.086 4.469 4.556 -0.002 0.000 0.324 268 H C 0.575 175.922 175.328 0.033 0.000 1.015 268 H CA -0.126 55.938 56.048 0.026 0.000 1.429 268 H CB 0.825 30.594 29.762 0.012 0.000 1.429 268 H HN 0.038 nan 8.280 nan 0.000 0.585 269 Y N 0.968 121.350 120.300 0.136 0.000 2.081 269 Y HA -0.237 4.312 4.550 -0.002 0.000 0.280 269 Y C 1.513 176.836 175.900 -0.962 0.000 1.163 269 Y CA 1.547 59.487 58.100 -0.267 0.000 1.135 269 Y CB -0.149 38.281 38.460 -0.051 0.000 0.970 269 Y HN 0.655 nan 8.280 nan 0.000 0.498 270 D N 0.400 120.471 120.400 -0.547 0.000 2.382 270 D HA 0.010 4.649 4.640 -0.002 0.000 0.259 270 D C -1.936 174.162 176.300 -0.337 0.000 1.224 270 D CA -1.757 51.815 54.000 -0.712 0.000 0.894 270 D CB 1.200 41.852 40.800 -0.247 0.000 1.127 270 D HN 0.034 nan 8.370 nan 0.000 0.487 271 P HA -0.096 nan 4.420 nan 0.000 0.218 271 P C 0.411 177.716 177.300 0.009 0.000 1.148 271 P CA 1.134 64.195 63.100 -0.064 0.000 0.822 271 P CB 0.221 31.936 31.700 0.025 0.000 0.784 272 N N -1.067 117.638 118.700 0.008 0.000 2.457 272 N HA -0.037 4.702 4.740 -0.002 0.000 0.180 272 N C 1.351 176.877 175.510 0.026 0.000 1.050 272 N CA 0.701 53.771 53.050 0.033 0.000 0.906 272 N CB -0.183 38.332 38.487 0.046 0.000 0.968 272 N HN 0.196 nan 8.380 nan 0.000 0.445 273 K N 0.090 120.491 120.400 0.001 0.000 2.334 273 K HA 0.121 4.439 4.320 -0.002 0.000 0.195 273 K C 0.523 177.207 176.600 0.140 0.000 1.045 273 K CA -0.199 56.086 56.287 -0.004 0.000 1.004 273 K CB 0.432 32.831 32.500 -0.169 0.000 0.837 273 K HN 0.042 nan 8.250 nan 0.000 0.510 274 R N 2.006 122.602 120.500 0.161 0.000 2.640 274 R HA 0.044 4.383 4.340 -0.002 0.000 0.270 274 R C -0.089 176.316 176.300 0.175 0.000 1.024 274 R CA 0.037 56.269 56.100 0.221 0.000 1.085 274 R CB 0.233 30.633 30.300 0.167 0.000 0.963 274 R HN 0.108 nan 8.270 nan 0.000 0.426 275 I N 2.889 123.554 120.570 0.157 0.000 2.696 275 I HA -0.022 4.147 4.170 -0.002 0.000 0.284 275 I C 0.350 176.546 176.117 0.130 0.000 1.129 275 I CA 0.268 61.651 61.300 0.138 0.000 1.410 275 I CB 0.930 39.002 38.000 0.121 0.000 1.399 275 I HN 0.827 nan 8.210 nan 0.000 0.579 276 S N 5.626 121.402 115.700 0.126 0.000 2.645 276 S HA 0.396 4.865 4.470 -0.002 0.000 0.266 276 S C 1.022 175.705 174.600 0.138 0.000 1.258 276 S CA -0.149 58.131 58.200 0.133 0.000 0.990 276 S CB 1.621 64.889 63.200 0.114 0.000 0.967 276 S HN 0.801 nan 8.310 nan 0.000 0.556 277 A N 1.212 124.127 122.820 0.158 0.000 1.902 277 A HA -0.075 4.244 4.320 -0.002 0.000 0.217 277 A C 2.190 179.806 177.584 0.054 0.000 1.181 277 A CA 1.736 53.828 52.037 0.091 0.000 0.623 277 A CB -0.934 18.096 19.000 0.050 0.000 0.818 277 A HN 0.930 nan 8.150 nan 0.000 0.443 278 K N -0.468 119.974 120.400 0.069 0.000 2.026 278 K HA -0.063 4.255 4.320 -0.002 0.000 0.208 278 K C 2.159 178.808 176.600 0.082 0.000 1.048 278 K CA 1.136 57.455 56.287 0.053 0.000 0.929 278 K CB -0.298 32.237 32.500 0.058 0.000 0.713 278 K HN 0.378 nan 8.250 nan 0.000 0.439 279 A N 0.844 123.728 122.820 0.105 0.000 1.972 279 A HA -0.071 4.247 4.320 -0.002 0.000 0.219 279 A C 2.226 179.924 177.584 0.190 0.000 1.169 279 A CA 1.704 53.821 52.037 0.133 0.000 0.635 279 A CB -0.596 18.480 19.000 0.127 0.000 0.810 279 A HN 0.454 nan 8.150 nan 0.000 0.446 280 A N -0.292 122.641 122.820 0.189 0.000 2.015 280 A HA 0.038 4.357 4.320 -0.002 0.000 0.219 280 A C 2.030 179.852 177.584 0.396 0.000 1.163 280 A CA 1.237 53.441 52.037 0.279 0.000 0.646 280 A CB -0.511 18.617 19.000 0.212 0.000 0.806 280 A HN 0.474 nan 8.150 nan 0.000 0.448 281 L N -1.059 120.278 121.223 0.191 0.000 2.275 281 L HA -0.122 4.217 4.340 -0.002 0.000 0.215 281 L C 2.673 179.752 176.870 0.347 0.000 1.119 281 L CA 0.817 55.728 54.840 0.120 0.000 0.790 281 L CB -0.294 41.705 42.059 -0.101 0.000 0.919 281 L HN 0.430 nan 8.230 nan 0.000 0.443 282 A N -2.181 120.819 122.820 0.301 0.000 2.251 282 A HA -0.056 4.262 4.320 -0.002 0.000 0.209 282 A C 0.979 178.746 177.584 0.304 0.000 1.187 282 A CA -0.100 52.097 52.037 0.266 0.000 0.823 282 A CB -0.565 18.536 19.000 0.168 0.000 0.846 282 A HN 0.307 nan 8.150 nan 0.000 0.486 283 H N 0.692 119.965 119.070 0.339 0.000 2.897 283 H HA 0.085 4.639 4.556 -0.002 0.000 0.347 283 H C -1.728 173.725 175.328 0.209 0.000 1.068 283 H CA -1.126 55.071 56.048 0.247 0.000 1.426 283 H CB 1.129 31.024 29.762 0.222 0.000 1.410 283 H HN 0.004 nan 8.280 nan 0.000 0.597 284 P HA -0.192 nan 4.420 nan 0.000 0.217 284 P C 1.459 178.855 177.300 0.159 0.000 1.148 284 P CA 0.883 63.976 63.100 -0.012 0.000 0.828 284 P CB -0.214 31.401 31.700 -0.142 0.000 0.783 285 F N -0.387 119.676 119.950 0.188 0.000 2.184 285 F HA -0.209 4.316 4.527 -0.002 0.000 0.301 285 F C 1.475 177.099 175.800 -0.292 0.000 1.076 285 F CA 1.531 59.447 58.000 -0.141 0.000 1.295 285 F CB -0.726 37.995 39.000 -0.465 0.000 1.026 285 F HN -0.155 nan 8.300 nan 0.000 0.494 286 F N -0.522 119.507 119.950 0.131 0.000 2.765 286 F HA 0.123 4.648 4.527 -0.002 0.000 0.302 286 F C 2.108 177.820 175.800 -0.148 0.000 1.111 286 F CA 0.141 58.084 58.000 -0.096 0.000 1.359 286 F CB -1.058 37.977 39.000 0.059 0.000 1.097 286 F HN -0.056 nan 8.300 nan 0.000 0.577 287 Q N 1.388 121.214 119.800 0.043 0.000 2.133 287 Q HA -0.232 4.106 4.340 -0.002 0.000 0.208 287 Q C 1.117 177.083 176.000 -0.058 0.000 0.991 287 Q CA 2.169 57.973 55.803 0.002 0.000 0.867 287 Q CB -0.250 28.486 28.738 -0.003 0.000 0.911 287 Q HN 0.434 nan 8.270 nan 0.000 0.417 288 D N -1.298 119.040 120.400 -0.103 0.000 2.525 288 D HA 0.058 4.697 4.640 -0.002 0.000 0.229 288 D C -0.202 176.001 176.300 -0.162 0.000 1.202 288 D CA -0.339 53.590 54.000 -0.119 0.000 0.828 288 D CB -0.365 40.370 40.800 -0.108 0.000 1.008 288 D HN 0.091 nan 8.370 nan 0.000 0.493 289 V N 1.205 121.000 119.914 -0.198 0.000 2.843 289 V HA 0.416 4.534 4.120 -0.002 0.000 0.305 289 V C 0.374 176.333 176.094 -0.225 0.000 1.065 289 V CA 0.796 62.946 62.300 -0.252 0.000 1.116 289 V CB 0.950 32.514 31.823 -0.431 0.000 0.968 289 V HN 0.645 nan 8.190 nan 0.000 0.487 290 T N 3.114 117.560 114.554 -0.179 0.000 2.778 290 T HA 0.473 4.822 4.350 -0.002 0.000 0.293 290 T C -0.701 173.936 174.700 -0.105 0.000 1.144 290 T CA -0.882 61.140 62.100 -0.129 0.000 1.010 290 T CB 1.652 70.460 68.868 -0.100 0.000 1.325 290 T HN 0.641 nan 8.240 nan 0.000 0.515 291 K N 2.003 122.359 120.400 -0.073 0.000 2.562 291 K HA 0.443 4.762 4.320 -0.002 0.000 0.206 291 K C -2.580 173.987 176.600 -0.055 0.000 1.033 291 K CA -1.721 54.536 56.287 -0.049 0.000 1.029 291 K CB 0.370 32.859 32.500 -0.019 0.000 1.393 291 K HN 0.432 nan 8.250 nan 0.000 0.539 292 P HA 0.060 nan 4.420 nan 0.000 0.274 292 P C -0.725 176.534 177.300 -0.068 0.000 1.256 292 P CA -0.738 62.317 63.100 -0.074 0.000 0.795 292 P CB 0.786 32.434 31.700 -0.088 0.000 1.038 293 V N -1.719 118.165 119.914 -0.050 0.000 2.472 293 V HA 0.646 4.764 4.120 -0.002 0.000 0.290 293 V C -2.308 173.775 176.094 -0.019 0.000 1.037 293 V CA -2.038 60.241 62.300 -0.035 0.000 0.908 293 V CB 0.677 32.481 31.823 -0.032 0.000 0.985 293 V HN 0.463 nan 8.190 nan 0.000 0.454 294 P HA 0.285 nan 4.420 nan 0.000 0.279 294 P C -0.949 176.437 177.300 0.143 0.000 1.252 294 P CA -0.231 62.919 63.100 0.084 0.000 0.811 294 P CB 0.505 32.181 31.700 -0.040 0.000 1.035 295 H N 1.659 120.814 119.070 0.142 0.000 2.911 295 H HA 0.339 4.894 4.556 -0.002 0.000 0.273 295 H C -0.638 174.790 175.328 0.167 0.000 1.157 295 H CA -0.245 55.875 56.048 0.119 0.000 1.402 295 H CB -0.736 29.090 29.762 0.105 0.000 1.463 295 H HN 0.127 nan 8.280 nan 0.000 0.475 296 L N 4.145 125.551 121.223 0.305 0.000 2.334 296 L HA 0.361 4.699 4.340 -0.002 0.000 0.275 296 L C 0.723 177.672 176.870 0.131 0.000 1.036 296 L CA -0.604 54.349 54.840 0.188 0.000 0.807 296 L CB 1.171 43.288 42.059 0.098 0.000 1.231 296 L HN 0.430 nan 8.230 nan 0.000 0.438 297 R N 2.315 122.867 120.500 0.086 0.000 2.755 297 R HA 0.526 4.865 4.340 -0.002 0.000 0.268 297 R C -0.970 175.364 176.300 0.055 0.000 1.295 297 R CA 0.021 56.149 56.100 0.047 0.000 1.379 297 R CB -0.365 29.947 30.300 0.020 0.000 1.170 297 R HN 0.569 nan 8.270 nan 0.000 0.584 298 L N 0.000 121.248 121.223 0.042 0.000 2.949 298 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 298 L CA 0.000 54.860 54.840 0.033 0.000 0.813 298 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502