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 2bhh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXXXPSTAIR 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 0.000 176.234 176.300 -0.111 0.000 1.140 1 M CA 0.000 55.212 55.300 -0.146 0.000 0.988 1 M CB 0.000 32.412 32.600 -0.314 0.000 1.302 2 E N -0.316 119.805 120.200 -0.133 0.000 2.511 2 E HA 0.068 4.422 4.350 0.007 0.000 0.196 2 E C 0.177 176.667 176.600 -0.182 0.000 1.066 2 E CA 0.888 57.215 56.400 -0.121 0.000 0.871 2 E CB -0.732 28.909 29.700 -0.098 0.000 0.863 2 E HN 0.701 nan 8.360 nan 0.000 0.520 3 N N -0.359 118.149 118.700 -0.320 0.000 2.336 3 N HA 0.131 4.876 4.740 0.007 0.000 0.189 3 N C -0.748 174.311 175.510 -0.753 0.000 1.113 3 N CA 0.132 52.851 53.050 -0.550 0.000 0.858 3 N CB 0.140 38.176 38.487 -0.752 0.000 0.970 3 N HN -0.005 nan 8.380 nan 0.000 0.471 4 F N 0.082 119.976 119.950 -0.093 0.000 2.579 4 F HA 0.486 5.018 4.527 0.007 0.000 0.324 4 F C -0.023 175.730 175.800 -0.079 0.000 1.058 4 F CA -1.155 56.796 58.000 -0.082 0.000 0.944 4 F CB 1.648 40.594 39.000 -0.090 0.000 1.245 4 F HN -0.277 nan 8.300 nan 0.000 0.477 5 Q N 2.148 122.046 119.800 0.164 0.000 2.337 5 Q HA 0.315 4.660 4.340 0.007 0.000 0.264 5 Q C -1.421 174.607 176.000 0.048 0.000 1.007 5 Q CA -0.589 55.249 55.803 0.060 0.000 0.727 5 Q CB 1.128 29.883 28.738 0.029 0.000 1.256 5 Q HN 0.489 nan 8.270 nan 0.000 0.467 6 K N 2.581 122.983 120.400 0.002 0.000 2.412 6 K HA 0.058 4.383 4.320 0.007 0.000 0.284 6 K C 0.958 177.586 176.600 0.047 0.000 1.046 6 K CA 0.339 56.621 56.287 -0.008 0.000 0.999 6 K CB 0.895 33.270 32.500 -0.209 0.000 0.941 6 K HN 0.609 nan 8.250 nan 0.000 0.474 7 V N 0.799 120.761 119.914 0.081 0.000 2.992 7 V HA 0.052 4.176 4.120 0.007 0.000 0.250 7 V C 0.118 176.282 176.094 0.117 0.000 1.090 7 V CA 0.827 63.167 62.300 0.066 0.000 1.101 7 V CB -0.675 31.156 31.823 0.013 0.000 0.743 7 V HN 0.974 nan 8.190 nan 0.000 0.468 8 E N -0.393 119.935 120.200 0.214 0.000 2.412 8 E HA 0.186 4.541 4.350 0.007 0.000 0.283 8 E C -1.156 175.539 176.600 0.159 0.000 1.160 8 E CA -0.821 55.710 56.400 0.219 0.000 0.918 8 E CB 0.475 30.237 29.700 0.103 0.000 1.194 8 E HN 0.199 nan 8.360 nan 0.000 0.428 9 K N 2.796 123.120 120.400 -0.127 0.000 2.383 9 K HA 0.238 4.562 4.320 0.007 0.000 0.286 9 K C 0.692 177.151 176.600 -0.236 0.000 1.051 9 K CA -0.062 55.858 56.287 -0.613 0.000 0.974 9 K CB 0.334 32.414 32.500 -0.701 0.000 0.968 9 K HN 0.619 nan 8.250 nan 0.000 0.475 10 I N 0.539 121.002 120.570 -0.178 0.000 4.154 10 I HA 0.416 4.590 4.170 0.007 0.000 0.334 10 I C 0.452 176.525 176.117 -0.073 0.000 1.371 10 I CA -0.476 60.790 61.300 -0.056 0.000 1.110 10 I CB 0.754 38.785 38.000 0.051 0.000 1.085 10 I HN 0.709 nan 8.210 nan 0.000 0.398 11 G N 1.435 110.163 108.800 -0.119 0.000 2.327 11 G HA2 0.375 4.339 3.960 0.007 0.000 0.291 11 G HA3 0.375 4.339 3.960 0.007 0.000 0.291 11 G C -1.882 172.962 174.900 -0.093 0.000 1.290 11 G CA 0.087 45.130 45.100 -0.094 0.000 0.857 11 G HN 0.388 nan 8.290 nan 0.000 0.520 12 E N -1.220 118.936 120.200 -0.073 0.000 2.388 12 E HA 0.637 4.992 4.350 0.007 0.000 0.269 12 E C -0.701 175.855 176.600 -0.072 0.000 1.172 12 E CA 0.041 56.405 56.400 -0.059 0.000 0.887 12 E CB 1.099 30.764 29.700 -0.059 0.000 1.544 12 E HN 2.345 nan 8.360 nan 0.000 0.451 13 G N -0.696 108.054 108.800 -0.084 0.000 2.442 13 G HA2 0.341 4.305 3.960 0.007 0.000 0.296 13 G HA3 0.341 4.305 3.960 0.007 0.000 0.296 13 G C 0.119 174.916 174.900 -0.171 0.000 1.564 13 G CA 0.176 45.213 45.100 -0.105 0.000 0.828 13 G HN 0.593 nan 8.290 nan 0.000 0.571 14 T N -1.846 112.504 114.554 -0.341 0.000 3.085 14 T HA 0.061 4.415 4.350 0.007 0.000 0.263 14 T C 1.275 175.668 174.700 -0.512 0.000 1.127 14 T CA 1.477 63.289 62.100 -0.480 0.000 1.103 14 T CB -0.132 68.333 68.868 -0.672 0.000 0.921 14 T HN 0.431 nan 8.240 nan 0.000 0.510 15 Y N 1.402 121.697 120.300 -0.009 0.000 2.607 15 Y HA 0.595 5.150 4.550 0.008 0.000 0.276 15 Y C 1.457 177.348 175.900 -0.014 0.000 1.117 15 Y CA -0.645 57.450 58.100 -0.009 0.000 1.273 15 Y CB 0.329 38.790 38.460 0.001 0.000 1.282 15 Y HN 0.465 nan 8.280 nan 0.000 0.514 16 G N -0.695 108.173 108.800 0.114 0.000 2.466 16 G HA2 0.399 4.363 3.960 0.007 0.000 0.291 16 G HA3 0.399 4.363 3.960 0.007 0.000 0.291 16 G C -2.125 172.808 174.900 0.056 0.000 1.460 16 G CA -0.672 44.476 45.100 0.080 0.000 0.791 16 G HN -0.100 nan 8.290 nan 0.000 0.505 17 V N 0.857 120.806 119.914 0.059 0.000 2.406 17 V HA 0.610 4.734 4.120 0.007 0.000 0.272 17 V C -0.116 176.026 176.094 0.079 0.000 1.043 17 V CA -0.436 61.883 62.300 0.031 0.000 0.915 17 V CB 0.948 32.787 31.823 0.028 0.000 0.988 17 V HN 0.641 nan 8.190 nan 0.000 0.466 18 V N 8.663 128.585 119.914 0.014 0.000 2.432 18 V HA 0.410 4.534 4.120 0.007 0.000 0.275 18 V C -0.455 175.643 176.094 0.006 0.000 1.043 18 V CA -0.213 62.133 62.300 0.078 0.000 0.925 18 V CB 0.959 32.820 31.823 0.064 0.000 0.985 18 V HN 0.850 nan 8.190 nan 0.000 0.466 19 Y N 2.981 123.331 120.300 0.083 0.000 2.567 19 Y HA 0.505 5.059 4.550 0.006 0.000 0.333 19 Y C 0.319 176.269 175.900 0.083 0.000 1.106 19 Y CA -0.777 57.368 58.100 0.074 0.000 1.157 19 Y CB 1.756 40.252 38.460 0.060 0.000 1.277 19 Y HN 0.463 nan 8.280 nan 0.000 0.490 20 K N 1.662 122.208 120.400 0.243 0.000 2.159 20 K HA 0.848 5.172 4.320 0.007 0.000 0.266 20 K C -1.584 175.037 176.600 0.034 0.000 0.975 20 K CA -0.460 55.883 56.287 0.093 0.000 0.865 20 K CB 0.835 33.335 32.500 -0.000 0.000 1.087 20 K HN 0.758 nan 8.250 nan 0.000 0.446 21 A N 4.302 127.092 122.820 -0.049 0.000 2.566 21 A HA 0.461 4.785 4.320 0.007 0.000 0.297 21 A C -1.346 176.244 177.584 0.009 0.000 1.059 21 A CA -0.922 51.111 52.037 -0.007 0.000 0.691 21 A CB 1.288 20.298 19.000 0.016 0.000 1.282 21 A HN 0.814 nan 8.150 nan 0.000 0.401 22 R N 1.271 121.801 120.500 0.051 0.000 2.368 22 R HA 0.254 4.598 4.340 0.007 0.000 0.302 22 R C -0.102 176.303 176.300 0.175 0.000 1.002 22 R CA -0.501 55.641 56.100 0.071 0.000 0.929 22 R CB 1.259 31.566 30.300 0.011 0.000 1.073 22 R HN 0.847 nan 8.270 nan 0.000 0.464 23 N N 2.530 121.345 118.700 0.192 0.000 2.416 23 N HA -0.048 4.696 4.740 0.007 0.000 0.271 23 N C 0.553 176.033 175.510 -0.050 0.000 1.245 23 N CA -0.118 52.976 53.050 0.073 0.000 0.940 23 N CB 0.604 39.132 38.487 0.068 0.000 1.175 23 N HN 0.414 nan 8.380 nan 0.000 0.483 24 K N 2.604 122.941 120.400 -0.106 0.000 2.228 24 K HA -0.220 4.104 4.320 0.007 0.000 0.205 24 K C 1.585 178.128 176.600 -0.094 0.000 1.045 24 K CA 1.129 57.361 56.287 -0.091 0.000 0.931 24 K CB 0.019 32.451 32.500 -0.113 0.000 0.727 24 K HN 0.626 nan 8.250 nan 0.000 0.458 25 L N 0.364 121.509 121.223 -0.131 0.000 2.121 25 L HA -0.102 4.243 4.340 0.007 0.000 0.200 25 L C 2.391 179.223 176.870 -0.064 0.000 1.077 25 L CA 1.527 56.305 54.840 -0.103 0.000 0.766 25 L CB -0.173 41.806 42.059 -0.133 0.000 0.931 25 L HN 0.218 nan 8.230 nan 0.000 0.452 26 T N -3.968 110.553 114.554 -0.055 0.000 3.081 26 T HA 0.207 4.561 4.350 0.007 0.000 0.250 26 T C 1.447 176.145 174.700 -0.004 0.000 1.100 26 T CA 0.425 62.512 62.100 -0.021 0.000 1.038 26 T CB 0.329 69.194 68.868 -0.005 0.000 0.962 26 T HN 0.598 nan 8.240 nan 0.000 0.516 27 G N 1.488 110.286 108.800 -0.004 0.000 2.257 27 G HA2 -0.340 3.624 3.960 0.007 0.000 0.267 27 G HA3 -0.340 3.624 3.960 0.007 0.000 0.267 27 G C -0.049 174.863 174.900 0.021 0.000 0.984 27 G CA 0.390 45.494 45.100 0.006 0.000 0.626 27 G HN 0.784 nan 8.290 nan 0.000 0.540 28 E N 0.841 121.065 120.200 0.040 0.000 2.614 28 E HA 0.290 4.645 4.350 0.007 0.000 0.245 28 E C 0.592 177.230 176.600 0.064 0.000 1.039 28 E CA -0.261 56.175 56.400 0.061 0.000 0.948 28 E CB 0.282 30.034 29.700 0.087 0.000 0.937 28 E HN 0.208 nan 8.360 nan 0.000 0.498 29 V N 6.048 125.967 119.914 0.007 0.000 2.555 29 V HA 0.157 4.282 4.120 0.007 0.000 0.286 29 V C 0.547 176.620 176.094 -0.035 0.000 1.044 29 V CA -0.106 62.140 62.300 -0.089 0.000 1.026 29 V CB 0.766 32.437 31.823 -0.255 0.000 0.981 29 V HN 0.535 nan 8.190 nan 0.000 0.480 30 V N 2.104 121.993 119.914 -0.041 0.000 3.156 30 V HA 1.023 5.147 4.120 0.007 0.000 0.311 30 V C -0.164 176.017 176.094 0.145 0.000 1.208 30 V CA -0.989 61.352 62.300 0.069 0.000 1.063 30 V CB 2.097 33.903 31.823 -0.027 0.000 1.098 30 V HN 0.982 nan 8.190 nan 0.000 0.452 31 A N 1.678 124.640 122.820 0.236 0.000 2.277 31 A HA 0.756 5.080 4.320 0.007 0.000 0.318 31 A C -0.862 176.830 177.584 0.179 0.000 1.339 31 A CA -0.376 51.835 52.037 0.291 0.000 0.875 31 A CB 0.506 19.682 19.000 0.293 0.000 1.158 31 A HN 1.184 nan 8.150 nan 0.000 0.514 32 L N 2.784 124.074 121.223 0.112 0.000 2.282 32 L HA 0.380 4.724 4.340 0.007 0.000 0.287 32 L C 0.320 177.307 176.870 0.193 0.000 1.075 32 L CA 0.097 54.969 54.840 0.054 0.000 0.839 32 L CB 0.420 42.451 42.059 -0.047 0.000 1.219 32 L HN 0.633 nan 8.230 nan 0.000 0.434 33 K N 4.608 125.119 120.400 0.185 0.000 2.172 33 K HA 0.324 4.648 4.320 0.007 0.000 0.276 33 K C -0.628 176.028 176.600 0.093 0.000 1.013 33 K CA -0.576 55.823 56.287 0.187 0.000 0.913 33 K CB 0.766 33.418 32.500 0.253 0.000 1.055 33 K HN 0.503 nan 8.250 nan 0.000 0.461 34 K N 6.700 127.122 120.400 0.037 0.000 2.464 34 K HA 0.200 4.524 4.320 0.007 0.000 0.252 34 K C -0.044 176.480 176.600 -0.126 0.000 1.000 34 K CA -0.767 55.394 56.287 -0.211 0.000 0.951 34 K CB 0.531 32.924 32.500 -0.179 0.000 1.183 34 K HN 0.539 nan 8.250 nan 0.000 0.445 46 S N 0.142 115.857 115.700 0.025 0.000 2.383 46 S HA -0.173 4.301 4.470 0.007 0.000 0.229 46 S C 1.844 176.451 174.600 0.011 0.000 1.030 46 S CA 2.261 60.478 58.200 0.028 0.000 1.002 46 S CB 0.007 63.224 63.200 0.027 0.000 0.829 46 S HN 0.590 nan 8.310 nan 0.000 0.467 47 T N 0.599 115.154 114.554 0.003 0.000 2.867 47 T HA 0.136 4.490 4.350 0.007 0.000 0.268 47 T C 1.445 176.135 174.700 -0.017 0.000 1.057 47 T CA 1.289 63.387 62.100 -0.004 0.000 1.136 47 T CB -0.501 68.367 68.868 -0.001 0.000 0.874 47 T HN 0.416 nan 8.240 nan 0.000 0.466 48 A N 0.256 123.057 122.820 -0.031 0.000 2.261 48 A HA 0.305 4.629 4.320 0.007 0.000 0.208 48 A C 1.690 179.229 177.584 -0.075 0.000 1.223 48 A CA 0.360 52.361 52.037 -0.061 0.000 0.833 48 A CB -0.400 18.552 19.000 -0.080 0.000 0.830 48 A HN 0.565 nan 8.150 nan 0.000 0.483 49 I N -1.970 118.574 120.570 -0.043 0.000 4.033 49 I HA 0.065 4.239 4.170 0.007 0.000 0.296 49 I C 2.175 178.285 176.117 -0.012 0.000 1.210 49 I CA 0.469 61.751 61.300 -0.030 0.000 1.341 49 I CB -0.845 37.165 38.000 0.016 0.000 1.369 49 I HN 0.288 nan 8.210 nan 0.000 0.453 50 R N 1.040 121.538 120.500 -0.004 0.000 2.073 50 R HA -0.203 4.141 4.340 0.007 0.000 0.234 50 R C 2.040 178.335 176.300 -0.008 0.000 1.134 50 R CA 1.628 57.727 56.100 -0.001 0.000 0.952 50 R CB -0.178 30.124 30.300 0.002 0.000 0.850 50 R HN 0.180 nan 8.270 nan 0.000 0.433 51 E N 1.442 121.634 120.200 -0.013 0.000 2.051 51 E HA -0.168 4.187 4.350 0.007 0.000 0.192 51 E C 1.851 178.439 176.600 -0.019 0.000 0.991 51 E CA 1.347 57.739 56.400 -0.015 0.000 0.799 51 E CB -0.181 29.509 29.700 -0.015 0.000 0.748 51 E HN 0.496 nan 8.360 nan 0.000 0.449 52 I N -1.959 118.593 120.570 -0.029 0.000 2.830 52 I HA -0.039 4.135 4.170 0.007 0.000 0.263 52 I C 1.629 177.731 176.117 -0.024 0.000 1.230 52 I CA 1.096 62.378 61.300 -0.030 0.000 1.480 52 I CB -0.007 37.959 38.000 -0.056 0.000 1.095 52 I HN -0.109 nan 8.210 nan 0.000 0.455 53 S N 1.377 117.066 115.700 -0.019 0.000 2.470 53 S HA 0.213 4.688 4.470 0.007 0.000 0.225 53 S C 1.892 176.488 174.600 -0.008 0.000 1.006 53 S CA 0.532 58.724 58.200 -0.012 0.000 0.934 53 S CB -0.138 63.060 63.200 -0.003 0.000 0.778 53 S HN 0.437 nan 8.310 nan 0.000 0.517 54 L N 1.238 122.455 121.223 -0.010 0.000 2.056 54 L HA -0.063 4.281 4.340 0.007 0.000 0.207 54 L C 2.032 178.890 176.870 -0.020 0.000 1.078 54 L CA 1.083 55.917 54.840 -0.010 0.000 0.749 54 L CB -0.790 41.262 42.059 -0.012 0.000 0.901 54 L HN 0.286 nan 8.230 nan 0.000 0.433 55 L N 0.010 121.213 121.223 -0.033 0.000 2.187 55 L HA -0.242 4.102 4.340 0.007 0.000 0.213 55 L C 2.621 179.481 176.870 -0.016 0.000 1.100 55 L CA 1.193 56.000 54.840 -0.055 0.000 0.765 55 L CB -0.670 41.367 42.059 -0.036 0.000 0.904 55 L HN 0.288 nan 8.230 nan 0.000 0.437 56 K N 0.211 120.611 120.400 -0.001 0.000 2.152 56 K HA -0.173 4.151 4.320 0.007 0.000 0.206 56 K C 1.689 178.301 176.600 0.019 0.000 1.048 56 K CA 1.136 57.430 56.287 0.012 0.000 0.933 56 K CB 0.177 32.679 32.500 0.003 0.000 0.721 56 K HN 0.285 nan 8.250 nan 0.000 0.447 57 E N 0.334 120.544 120.200 0.016 0.000 2.478 57 E HA -0.061 4.293 4.350 0.007 0.000 0.194 57 E C 0.117 176.745 176.600 0.046 0.000 1.045 57 E CA 0.114 56.532 56.400 0.031 0.000 0.868 57 E CB 0.189 29.909 29.700 0.033 0.000 0.885 57 E HN 0.139 nan 8.360 nan 0.000 0.505 58 L N 3.008 124.244 121.223 0.023 0.000 2.399 58 L HA 0.160 4.504 4.340 0.007 0.000 0.257 58 L C -0.806 176.151 176.870 0.146 0.000 1.236 58 L CA -0.096 54.780 54.840 0.060 0.000 1.144 58 L CB -0.371 41.624 42.059 -0.107 0.000 1.379 58 L HN -0.226 nan 8.230 nan 0.000 0.414 59 N N 2.815 121.593 118.700 0.129 0.000 2.419 59 N HA 0.366 5.110 4.740 0.007 0.000 0.277 59 N C -1.191 174.138 175.510 -0.302 0.000 1.006 59 N CA -0.388 52.650 53.050 -0.021 0.000 0.923 59 N CB 1.355 39.829 38.487 -0.022 0.000 1.140 59 N HN 0.611 nan 8.380 nan 0.000 0.488 60 H N 0.910 119.709 119.070 -0.450 0.000 3.046 60 H HA 0.297 4.857 4.556 0.007 0.000 0.363 60 H C -2.112 173.034 175.328 -0.304 0.000 1.203 60 H CA -1.233 54.420 56.048 -0.659 0.000 1.169 60 H CB 2.195 31.308 29.762 -1.081 0.000 1.851 60 H HN 0.196 nan 8.280 nan 0.000 0.546 61 P HA -0.107 nan 4.420 nan 0.000 0.218 61 P C -0.210 177.104 177.300 0.023 0.000 1.146 61 P CA 1.503 64.496 63.100 -0.179 0.000 0.813 61 P CB 0.159 31.684 31.700 -0.292 0.000 0.778 62 N N -1.307 117.573 118.700 0.300 0.000 2.279 62 N HA 0.211 4.956 4.740 0.007 0.000 0.226 62 N C -0.230 175.329 175.510 0.082 0.000 1.126 62 N CA -0.069 53.070 53.050 0.148 0.000 0.846 62 N CB 0.164 38.714 38.487 0.104 0.000 1.050 62 N HN 0.136 nan 8.380 nan 0.000 0.502 63 I N 0.805 121.442 120.570 0.113 0.000 2.466 63 I HA 0.252 4.426 4.170 0.007 0.000 0.289 63 I C -0.112 176.066 176.117 0.101 0.000 1.026 63 I CA -1.131 60.261 61.300 0.153 0.000 1.078 63 I CB 2.077 40.193 38.000 0.192 0.000 1.249 63 I HN -0.232 nan 8.210 nan 0.000 0.429 64 V N 5.687 125.645 119.914 0.072 0.000 2.788 64 V HA -0.071 4.053 4.120 0.007 0.000 0.307 64 V C 0.614 176.782 176.094 0.122 0.000 1.069 64 V CA 0.115 62.431 62.300 0.028 0.000 1.173 64 V CB 0.555 32.318 31.823 -0.100 0.000 0.925 64 V HN 0.671 nan 8.190 nan 0.000 0.492 65 K N 3.864 124.347 120.400 0.138 0.000 2.297 65 K HA 0.298 4.622 4.320 0.007 0.000 0.286 65 K C -0.529 176.257 176.600 0.310 0.000 1.053 65 K CA -0.719 55.673 56.287 0.174 0.000 0.940 65 K CB 0.651 33.216 32.500 0.108 0.000 1.019 65 K HN 0.496 nan 8.250 nan 0.000 0.475 66 L N 7.544 128.934 121.223 0.277 0.000 2.356 66 L HA 0.145 4.490 4.340 0.007 0.000 0.282 66 L C 0.446 177.341 176.870 0.042 0.000 1.132 66 L CA 0.304 55.255 54.840 0.185 0.000 0.923 66 L CB -0.081 42.066 42.059 0.147 0.000 1.278 66 L HN 0.869 nan 8.230 nan 0.000 0.436 67 L N 2.423 123.663 121.223 0.029 0.000 1.989 67 L HA -0.026 4.318 4.340 0.007 0.000 0.211 67 L C 0.528 177.397 176.870 -0.003 0.000 1.071 67 L CA 1.260 56.117 54.840 0.028 0.000 0.749 67 L CB -0.229 41.861 42.059 0.052 0.000 0.890 67 L HN 0.609 nan 8.230 nan 0.000 0.431 68 D N -2.641 117.724 120.400 -0.059 0.000 2.692 68 D HA 0.450 5.095 4.640 0.007 0.000 0.303 68 D C -1.376 174.862 176.300 -0.104 0.000 1.278 68 D CA -0.329 53.645 54.000 -0.042 0.000 0.852 68 D CB 3.220 44.038 40.800 0.030 0.000 1.375 68 D HN -0.337 nan 8.370 nan 0.000 0.453 69 V N 1.335 121.222 119.914 -0.044 0.000 2.577 69 V HA 0.470 4.594 4.120 0.007 0.000 0.303 69 V C -0.398 175.722 176.094 0.043 0.000 1.042 69 V CA -0.569 61.708 62.300 -0.037 0.000 0.872 69 V CB 1.932 33.733 31.823 -0.037 0.000 0.998 69 V HN 0.387 nan 8.190 nan 0.000 0.423 70 I N 3.956 124.587 120.570 0.101 0.000 2.595 70 I HA 0.317 4.492 4.170 0.007 0.000 0.275 70 I C -0.016 176.266 176.117 0.275 0.000 1.092 70 I CA -0.255 61.140 61.300 0.158 0.000 1.145 70 I CB 0.697 38.771 38.000 0.124 0.000 1.276 70 I HN 0.709 nan 8.210 nan 0.000 0.497 71 H N 4.990 124.118 119.070 0.097 0.000 3.014 71 H HA 0.216 4.776 4.556 0.007 0.000 0.266 71 H C -0.371 175.013 175.328 0.093 0.000 1.455 71 H CA -0.073 56.031 56.048 0.092 0.000 1.402 71 H CB 0.607 30.394 29.762 0.041 0.000 1.626 71 H HN 0.422 nan 8.280 nan 0.000 0.520 72 T N 3.614 118.333 114.554 0.275 0.000 2.792 72 T HA 0.074 4.428 4.350 0.007 0.000 0.280 72 T C 0.038 174.820 174.700 0.136 0.000 0.990 72 T CA -0.571 61.605 62.100 0.126 0.000 0.960 72 T CB 0.849 69.776 68.868 0.098 0.000 0.939 72 T HN 0.928 nan 8.240 nan 0.000 0.439 73 E N 3.828 124.048 120.200 0.034 0.000 2.297 73 E HA -0.305 4.049 4.350 0.007 0.000 0.228 73 E C 0.321 176.969 176.600 0.081 0.000 1.213 73 E CA 1.049 57.473 56.400 0.040 0.000 0.712 73 E CB -1.754 27.980 29.700 0.057 0.000 1.202 73 E HN 1.036 nan 8.360 nan 0.000 0.376 74 N N -1.727 117.029 118.700 0.093 0.000 2.815 74 N HA -0.258 4.486 4.740 0.007 0.000 0.247 74 N C -0.362 175.270 175.510 0.203 0.000 1.030 74 N CA 1.179 54.352 53.050 0.204 0.000 0.881 74 N CB -0.371 38.185 38.487 0.114 0.000 1.134 74 N HN 0.151 nan 8.380 nan 0.000 0.582 75 K N 1.211 121.739 120.400 0.213 0.000 2.240 75 K HA 0.464 4.788 4.320 0.007 0.000 0.271 75 K C -1.061 175.600 176.600 0.102 0.000 1.018 75 K CA -0.577 55.767 56.287 0.095 0.000 0.874 75 K CB 1.025 33.618 32.500 0.156 0.000 1.098 75 K HN 0.096 nan 8.250 nan 0.000 0.458 76 L N 5.389 126.533 121.223 -0.132 0.000 2.289 76 L HA 0.457 4.802 4.340 0.007 0.000 0.285 76 L C -1.593 175.109 176.870 -0.280 0.000 1.049 76 L CA -0.137 54.629 54.840 -0.122 0.000 0.804 76 L CB 0.361 42.294 42.059 -0.211 0.000 1.195 76 L HN 0.594 nan 8.230 nan 0.000 0.428 77 Y N 5.186 125.475 120.300 -0.018 0.000 2.391 77 Y HA 0.560 5.114 4.550 0.007 0.000 0.341 77 Y C -0.800 175.028 175.900 -0.119 0.000 0.965 77 Y CA -0.861 57.213 58.100 -0.043 0.000 1.067 77 Y CB 1.767 40.215 38.460 -0.021 0.000 1.199 77 Y HN 0.309 nan 8.280 nan 0.000 0.450 78 L N 4.384 125.577 121.223 -0.051 0.000 2.313 78 L HA 0.394 4.738 4.340 0.007 0.000 0.273 78 L C -0.610 175.982 176.870 -0.464 0.000 1.028 78 L CA -0.521 54.110 54.840 -0.349 0.000 0.871 78 L CB 1.194 42.958 42.059 -0.493 0.000 1.242 78 L HN 0.430 nan 8.230 nan 0.000 0.434 79 V N 4.843 124.538 119.914 -0.365 0.000 2.397 79 V HA 0.160 4.284 4.120 0.007 0.000 0.262 79 V C 0.134 176.056 176.094 -0.286 0.000 1.047 79 V CA 0.134 62.253 62.300 -0.302 0.000 1.003 79 V CB -0.535 31.159 31.823 -0.216 0.000 1.037 79 V HN 0.311 nan 8.190 nan 0.000 0.480 80 F N 2.911 122.853 119.950 -0.013 0.000 2.483 80 F HA 0.461 4.992 4.527 0.006 0.000 0.329 80 F C 0.803 176.627 175.800 0.040 0.000 1.064 80 F CA -1.399 56.614 58.000 0.021 0.000 0.986 80 F CB 1.160 40.176 39.000 0.026 0.000 1.218 80 F HN 0.598 nan 8.300 nan 0.000 0.484 81 E N 0.824 121.202 120.200 0.297 0.000 2.404 81 E HA 0.151 4.505 4.350 0.007 0.000 0.261 81 E C -1.411 175.305 176.600 0.192 0.000 1.074 81 E CA -0.329 56.187 56.400 0.193 0.000 0.917 81 E CB 0.763 30.542 29.700 0.132 0.000 0.965 81 E HN 0.466 nan 8.360 nan 0.000 0.433 82 F N 3.379 123.336 119.950 0.011 0.000 2.427 82 F HA 0.353 4.883 4.527 0.006 0.000 0.346 82 F C -1.296 174.453 175.800 -0.086 0.000 1.120 82 F CA -1.035 56.934 58.000 -0.051 0.000 1.033 82 F CB 0.828 39.775 39.000 -0.087 0.000 1.126 82 F HN 0.324 nan 8.300 nan 0.000 0.462 83 L N 6.899 127.680 121.223 -0.737 0.000 2.346 83 L HA 0.264 4.609 4.340 0.007 0.000 0.276 83 L C 0.652 176.962 176.870 -0.934 0.000 1.006 83 L CA -0.505 54.013 54.840 -0.537 0.000 0.817 83 L CB 1.530 43.402 42.059 -0.312 0.000 1.272 83 L HN 0.778 nan 8.230 nan 0.000 0.421 84 H N 0.544 119.336 119.070 -0.463 0.000 2.428 84 H HA -0.018 4.542 4.556 0.007 0.000 0.296 84 H C 0.264 175.466 175.328 -0.209 0.000 1.062 84 H CA 1.119 56.996 56.048 -0.285 0.000 1.350 84 H CB 0.435 30.190 29.762 -0.011 0.000 1.403 84 H HN 0.412 nan 8.280 nan 0.000 0.533 85 Q N 0.741 120.487 119.800 -0.090 0.000 2.421 85 Q HA 0.239 4.583 4.340 0.007 0.000 0.280 85 Q C -1.612 174.316 176.000 -0.120 0.000 1.085 85 Q CA -1.004 54.759 55.803 -0.067 0.000 0.807 85 Q CB 1.753 30.489 28.738 -0.004 0.000 1.405 85 Q HN 0.276 nan 8.270 nan 0.000 0.419 86 D N 0.859 121.213 120.400 -0.076 0.000 2.326 86 D HA 0.174 4.819 4.640 0.007 0.000 0.251 86 D C 0.508 176.797 176.300 -0.020 0.000 1.023 86 D CA -0.703 53.242 54.000 -0.093 0.000 0.966 86 D CB 0.669 41.414 40.800 -0.091 0.000 1.156 86 D HN 0.518 nan 8.370 nan 0.000 0.494 87 L N -0.137 121.059 121.223 -0.045 0.000 2.056 87 L HA -0.131 4.213 4.340 0.007 0.000 0.207 87 L C 2.029 178.974 176.870 0.126 0.000 1.078 87 L CA 1.587 56.465 54.840 0.064 0.000 0.749 87 L CB -0.378 41.664 42.059 -0.027 0.000 0.901 87 L HN 0.520 nan 8.230 nan 0.000 0.433 88 K N 0.886 121.310 120.400 0.040 0.000 2.032 88 K HA -0.265 4.059 4.320 0.007 0.000 0.209 88 K C 2.122 178.763 176.600 0.067 0.000 1.048 88 K CA 1.861 58.175 56.287 0.046 0.000 0.927 88 K CB -0.284 32.218 32.500 0.004 0.000 0.712 88 K HN 0.109 nan 8.250 nan 0.000 0.441 89 K N -1.149 119.293 120.400 0.070 0.000 2.217 89 K HA -0.103 4.221 4.320 0.007 0.000 0.202 89 K C 1.970 178.651 176.600 0.135 0.000 1.051 89 K CA 0.958 57.292 56.287 0.079 0.000 0.952 89 K CB -0.203 32.336 32.500 0.065 0.000 0.736 89 K HN 0.176 nan 8.250 nan 0.000 0.453 90 F N 1.381 121.343 119.950 0.020 0.000 2.128 90 F HA -0.069 4.462 4.527 0.006 0.000 0.295 90 F C 1.923 177.756 175.800 0.056 0.000 1.100 90 F CA 1.363 59.392 58.000 0.048 0.000 1.260 90 F CB -0.157 38.883 39.000 0.066 0.000 1.009 90 F HN -0.065 nan 8.300 nan 0.000 0.476 91 M N -0.129 119.469 119.600 -0.004 0.000 2.213 91 M HA -0.194 4.290 4.480 0.007 0.000 0.263 91 M C 1.580 177.825 176.300 -0.092 0.000 1.062 91 M CA 1.612 56.858 55.300 -0.090 0.000 1.105 91 M CB -0.510 32.111 32.600 0.034 0.000 1.385 91 M HN 0.031 nan 8.290 nan 0.000 0.417 92 D N 0.728 121.108 120.400 -0.033 0.000 2.117 92 D HA -0.053 4.591 4.640 0.007 0.000 0.198 92 D C 1.758 178.025 176.300 -0.054 0.000 0.982 92 D CA 1.405 55.392 54.000 -0.023 0.000 0.828 92 D CB -0.156 40.650 40.800 0.010 0.000 0.967 92 D HN 0.299 nan 8.370 nan 0.000 0.464 93 A N -0.260 122.520 122.820 -0.066 0.000 2.239 93 A HA 0.039 4.364 4.320 0.007 0.000 0.209 93 A C 1.658 179.149 177.584 -0.155 0.000 1.171 93 A CA 0.799 52.793 52.037 -0.071 0.000 0.768 93 A CB 0.026 19.022 19.000 -0.007 0.000 0.790 93 A HN 0.091 nan 8.150 nan 0.000 0.478 94 S N -1.707 113.865 115.700 -0.214 0.000 2.733 94 S HA 0.345 4.819 4.470 0.007 0.000 0.247 94 S C 1.805 176.319 174.600 -0.143 0.000 1.043 94 S CA 0.260 58.320 58.200 -0.234 0.000 1.066 94 S CB 0.377 63.330 63.200 -0.412 0.000 1.045 94 S HN 0.707 nan 8.310 nan 0.000 0.586 95 A N 2.147 124.905 122.820 -0.103 0.000 2.009 95 A HA -0.133 4.191 4.320 0.007 0.000 0.222 95 A C 1.868 179.414 177.584 -0.064 0.000 1.175 95 A CA 1.438 53.433 52.037 -0.070 0.000 0.651 95 A CB -0.767 18.204 19.000 -0.048 0.000 0.815 95 A HN 0.503 nan 8.150 nan 0.000 0.459 96 L N -2.144 119.040 121.223 -0.064 0.000 2.131 96 L HA -0.061 4.283 4.340 0.007 0.000 0.206 96 L C 2.703 179.539 176.870 -0.057 0.000 1.087 96 L CA 1.749 56.556 54.840 -0.055 0.000 0.767 96 L CB -0.369 41.661 42.059 -0.049 0.000 0.917 96 L HN 0.528 nan 8.230 nan 0.000 0.441 97 T N -1.613 112.899 114.554 -0.070 0.000 2.999 97 T HA 0.322 4.676 4.350 0.007 0.000 0.247 97 T C 0.730 175.390 174.700 -0.067 0.000 1.012 97 T CA 0.616 62.677 62.100 -0.066 0.000 1.048 97 T CB 0.177 69.003 68.868 -0.071 0.000 1.020 97 T HN 0.488 nan 8.240 nan 0.000 0.478 98 G N 1.439 110.187 108.800 -0.087 0.000 2.722 98 G HA2 -0.136 3.828 3.960 0.007 0.000 0.686 98 G HA3 -0.136 3.828 3.960 0.007 0.000 0.686 98 G C -0.513 174.334 174.900 -0.088 0.000 1.282 98 G CA -0.455 44.595 45.100 -0.083 0.000 0.817 98 G HN 0.617 nan 8.290 nan 0.000 0.605 99 I N 2.688 123.209 120.570 -0.082 0.000 2.598 99 I HA 0.155 4.329 4.170 0.007 0.000 0.284 99 I C -1.422 174.701 176.117 0.010 0.000 1.140 99 I CA -1.364 59.915 61.300 -0.034 0.000 1.420 99 I CB 0.570 38.614 38.000 0.074 0.000 1.387 99 I HN 0.256 nan 8.210 nan 0.000 0.553 100 P HA -0.089 nan 4.420 nan 0.000 0.266 100 P C 0.572 177.880 177.300 0.012 0.000 1.193 100 P CA -0.233 62.869 63.100 0.004 0.000 0.770 100 P CB 0.592 32.290 31.700 -0.004 0.000 0.836 101 L N 6.387 127.625 121.223 0.025 0.000 2.079 101 L HA -0.093 4.251 4.340 0.007 0.000 0.210 101 L C -0.970 175.903 176.870 0.006 0.000 1.081 101 L CA 2.492 57.364 54.840 0.053 0.000 0.752 101 L CB -1.925 40.175 42.059 0.069 0.000 0.896 101 L HN 0.410 nan 8.230 nan 0.000 0.433 102 P HA -0.143 nan 4.420 nan 0.000 0.217 102 P C 1.852 179.084 177.300 -0.113 0.000 1.150 102 P CA 1.002 64.056 63.100 -0.077 0.000 0.832 102 P CB -0.028 31.631 31.700 -0.069 0.000 0.787 103 L N -0.949 120.189 121.223 -0.141 0.000 2.109 103 L HA -0.053 4.291 4.340 0.007 0.000 0.207 103 L C 2.107 178.766 176.870 -0.352 0.000 1.086 103 L CA 1.548 56.189 54.840 -0.332 0.000 0.760 103 L CB -1.045 40.824 42.059 -0.318 0.000 0.910 103 L HN -0.123 nan 8.230 nan 0.000 0.437 104 I N -0.514 120.004 120.570 -0.086 0.000 2.179 104 I HA -0.344 3.831 4.170 0.007 0.000 0.242 104 I C 2.540 178.716 176.117 0.098 0.000 1.088 104 I CA 1.587 62.943 61.300 0.092 0.000 1.357 104 I CB -0.352 37.780 38.000 0.220 0.000 1.051 104 I HN 0.294 nan 8.210 nan 0.000 0.409 105 K N 0.591 121.010 120.400 0.032 0.000 2.009 105 K HA -0.236 4.088 4.320 0.007 0.000 0.210 105 K C 2.378 179.041 176.600 0.106 0.000 1.049 105 K CA 2.009 58.283 56.287 -0.021 0.000 0.929 105 K CB -0.194 32.155 32.500 -0.251 0.000 0.714 105 K HN 0.121 nan 8.250 nan 0.000 0.440 106 S N -0.477 115.235 115.700 0.020 0.000 2.359 106 S HA -0.213 4.261 4.470 0.007 0.000 0.222 106 S C 1.942 176.688 174.600 0.243 0.000 1.038 106 S CA 1.494 59.742 58.200 0.081 0.000 1.051 106 S CB -0.535 62.652 63.200 -0.021 0.000 0.944 106 S HN 0.392 nan 8.310 nan 0.000 0.433 107 Y N 1.161 121.500 120.300 0.065 0.000 2.040 107 Y HA -0.141 4.413 4.550 0.007 0.000 0.275 107 Y C 2.478 178.391 175.900 0.021 0.000 1.171 107 Y CA 1.100 59.220 58.100 0.034 0.000 1.123 107 Y CB -1.538 36.947 38.460 0.042 0.000 0.963 107 Y HN 0.299 nan 8.280 nan 0.000 0.493 108 L N -0.757 120.600 121.223 0.223 0.000 2.043 108 L HA -0.260 4.085 4.340 0.007 0.000 0.212 108 L C 2.317 179.210 176.870 0.039 0.000 1.075 108 L CA 1.599 56.498 54.840 0.100 0.000 0.752 108 L CB -1.117 40.951 42.059 0.015 0.000 0.891 108 L HN 0.172 nan 8.230 nan 0.000 0.432 109 F N -0.236 119.635 119.950 -0.132 0.000 2.134 109 F HA -0.242 4.289 4.527 0.007 0.000 0.299 109 F C 2.452 178.097 175.800 -0.258 0.000 1.097 109 F CA 1.834 59.545 58.000 -0.481 0.000 1.264 109 F CB -0.222 38.498 39.000 -0.466 0.000 1.001 109 F HN 0.220 nan 8.300 nan 0.000 0.479 110 Q N -0.472 119.292 119.800 -0.059 0.000 2.016 110 Q HA -0.176 4.168 4.340 0.007 0.000 0.200 110 Q C 2.167 178.070 176.000 -0.162 0.000 0.978 110 Q CA 1.311 57.058 55.803 -0.093 0.000 0.833 110 Q CB -0.448 28.315 28.738 0.041 0.000 0.895 110 Q HN 0.303 nan 8.270 nan 0.000 0.427 111 L N 0.682 121.827 121.223 -0.129 0.000 2.042 111 L HA -0.183 4.161 4.340 0.007 0.000 0.210 111 L C 2.163 178.916 176.870 -0.195 0.000 1.076 111 L CA 1.594 56.344 54.840 -0.149 0.000 0.749 111 L CB -0.939 41.047 42.059 -0.122 0.000 0.893 111 L HN 0.254 nan 8.230 nan 0.000 0.432 112 L N -1.440 119.642 121.223 -0.235 0.000 2.201 112 L HA -0.221 4.124 4.340 0.007 0.000 0.212 112 L C 2.530 179.208 176.870 -0.320 0.000 1.105 112 L CA 0.881 55.565 54.840 -0.259 0.000 0.775 112 L CB -0.277 41.603 42.059 -0.299 0.000 0.913 112 L HN 0.397 nan 8.230 nan 0.000 0.440 113 Q N -0.745 118.817 119.800 -0.396 0.000 2.137 113 Q HA -0.076 4.268 4.340 0.007 0.000 0.198 113 Q C 2.326 178.101 176.000 -0.375 0.000 0.960 113 Q CA 1.142 56.753 55.803 -0.320 0.000 0.847 113 Q CB -0.272 28.304 28.738 -0.271 0.000 0.915 113 Q HN 0.578 nan 8.270 nan 0.000 0.448 114 G N 1.435 109.980 108.800 -0.424 0.000 2.459 114 G HA2 -0.249 3.715 3.960 0.007 0.000 0.217 114 G HA3 -0.249 3.715 3.960 0.007 0.000 0.217 114 G C 1.430 176.162 174.900 -0.280 0.000 1.183 114 G CA 0.629 45.404 45.100 -0.541 0.000 0.776 114 G HN 0.160 nan 8.290 nan 0.000 0.552 115 L N 0.782 121.858 121.223 -0.245 0.000 2.012 115 L HA -0.131 4.213 4.340 0.007 0.000 0.210 115 L C 3.467 180.074 176.870 -0.439 0.000 1.073 115 L CA 1.136 55.746 54.840 -0.383 0.000 0.748 115 L CB -0.539 41.271 42.059 -0.416 0.000 0.891 115 L HN 0.325 nan 8.230 nan 0.000 0.431 116 A N -0.060 122.622 122.820 -0.231 0.000 1.917 116 A HA -0.297 4.027 4.320 0.007 0.000 0.219 116 A C 2.181 179.782 177.584 0.027 0.000 1.182 116 A CA 1.910 53.910 52.037 -0.061 0.000 0.633 116 A CB -0.892 18.085 19.000 -0.040 0.000 0.819 116 A HN 0.438 nan 8.150 nan 0.000 0.448 117 F N 0.567 120.418 119.950 -0.165 0.000 2.102 117 F HA -0.221 4.310 4.527 0.007 0.000 0.298 117 F C 2.436 178.211 175.800 -0.042 0.000 1.105 117 F CA 1.679 59.624 58.000 -0.090 0.000 1.239 117 F CB -0.657 38.204 39.000 -0.232 0.000 0.991 117 F HN 0.319 nan 8.300 nan 0.000 0.474 118 C N 0.129 119.349 119.300 -0.134 0.000 2.453 118 C HA -0.170 4.295 4.460 0.007 0.000 0.277 118 C C 2.650 177.662 174.990 0.037 0.000 1.262 118 C CA 1.395 60.322 59.018 -0.151 0.000 1.718 118 C CB -1.827 25.942 27.740 0.048 0.000 2.031 118 C HN 0.548 nan 8.230 nan 0.000 0.480 119 H N 1.280 120.365 119.070 0.024 0.000 2.387 119 H HA -0.151 4.409 4.556 0.007 0.000 0.299 119 H C 2.487 177.822 175.328 0.012 0.000 1.099 119 H CA 1.540 57.614 56.048 0.042 0.000 1.315 119 H CB -0.060 29.739 29.762 0.063 0.000 1.380 119 H HN 0.625 nan 8.280 nan 0.000 0.513 120 S N 0.362 116.138 115.700 0.126 0.000 2.423 120 S HA -0.164 4.310 4.470 0.007 0.000 0.231 120 S C 1.311 175.884 174.600 -0.046 0.000 1.014 120 S CA 1.145 59.376 58.200 0.052 0.000 0.965 120 S CB -0.228 63.013 63.200 0.068 0.000 0.785 120 S HN 0.487 nan 8.310 nan 0.000 0.495 121 H N 1.351 120.304 119.070 -0.195 0.000 2.524 121 H HA 0.451 5.011 4.556 0.007 0.000 0.280 121 H C 0.280 175.543 175.328 -0.109 0.000 1.018 121 H CA -0.065 55.861 56.048 -0.203 0.000 1.165 121 H CB -0.084 29.463 29.762 -0.358 0.000 1.411 121 H HN 0.354 nan 8.280 nan 0.000 0.569 122 R N -0.768 119.749 120.500 0.028 0.000 3.531 122 R HA -0.113 4.231 4.340 0.007 0.000 0.280 122 R C -1.134 175.198 176.300 0.054 0.000 1.130 122 R CA 0.367 56.484 56.100 0.029 0.000 0.757 122 R CB -2.254 28.041 30.300 -0.008 0.000 1.218 122 R HN 0.031 nan 8.270 nan 0.000 0.454 123 V N 1.922 121.892 119.914 0.094 0.000 2.540 123 V HA 0.521 4.645 4.120 0.007 0.000 0.302 123 V C 0.383 176.635 176.094 0.264 0.000 1.035 123 V CA -0.753 61.610 62.300 0.105 0.000 0.873 123 V CB 2.004 33.810 31.823 -0.028 0.000 0.992 123 V HN 0.146 nan 8.190 nan 0.000 0.428 124 L N 3.100 124.498 121.223 0.291 0.000 2.330 124 L HA 0.587 4.931 4.340 0.007 0.000 0.271 124 L C 1.156 178.309 176.870 0.471 0.000 1.013 124 L CA -0.812 54.270 54.840 0.404 0.000 0.816 124 L CB 1.429 43.672 42.059 0.306 0.000 1.287 124 L HN 0.659 nan 8.230 nan 0.000 0.435 125 H N 1.766 121.036 119.070 0.334 0.000 2.329 125 H HA 0.056 4.616 4.556 0.007 0.000 0.306 125 H C 0.979 176.377 175.328 0.118 0.000 1.062 125 H CA 1.644 57.744 56.048 0.087 0.000 1.364 125 H CB 0.579 30.181 29.762 -0.266 0.000 1.409 125 H HN 0.700 nan 8.280 nan 0.000 0.519 126 R N -1.093 119.628 120.500 0.368 0.000 3.789 126 R HA -0.180 4.164 4.340 0.007 0.000 0.414 126 R C -0.147 176.291 176.300 0.229 0.000 0.593 126 R CA 1.596 57.867 56.100 0.284 0.000 1.562 126 R CB -1.402 29.079 30.300 0.300 0.000 2.091 126 R HN 0.307 nan 8.270 nan 0.000 0.382 127 D N 0.743 121.364 120.400 0.369 0.000 2.963 127 D HA 0.255 4.900 4.640 0.007 0.000 0.361 127 D C -0.682 175.617 176.300 -0.002 0.000 1.317 127 D CA -0.200 53.921 54.000 0.202 0.000 0.832 127 D CB 0.257 41.169 40.800 0.186 0.000 1.135 127 D HN 0.130 nan 8.370 nan 0.000 0.476 128 L N 1.557 122.650 121.223 -0.216 0.000 2.500 128 L HA 0.179 4.523 4.340 0.007 0.000 0.272 128 L C 0.536 177.175 176.870 -0.386 0.000 1.149 128 L CA 0.664 55.210 54.840 -0.490 0.000 0.897 128 L CB 0.313 42.140 42.059 -0.387 0.000 1.178 128 L HN -0.074 nan 8.230 nan 0.000 0.473 129 K N 4.183 124.308 120.400 -0.459 0.000 2.509 129 K HA 0.357 4.682 4.320 0.007 0.000 0.266 129 K C -2.012 174.314 176.600 -0.457 0.000 0.987 129 K CA -1.587 54.342 56.287 -0.596 0.000 0.868 129 K CB 2.015 34.304 32.500 -0.352 0.000 1.421 129 K HN 0.020 nan 8.250 nan 0.000 0.444 130 P HA -0.152 nan 4.420 nan 0.000 0.219 130 P C 0.335 177.529 177.300 -0.176 0.000 1.146 130 P CA 1.264 64.226 63.100 -0.230 0.000 0.808 130 P CB 0.314 31.943 31.700 -0.120 0.000 0.779 131 Q N -1.261 118.434 119.800 -0.175 0.000 2.378 131 Q HA -0.008 4.336 4.340 0.007 0.000 0.205 131 Q C 1.167 177.071 176.000 -0.160 0.000 0.954 131 Q CA 0.858 56.577 55.803 -0.141 0.000 0.901 131 Q CB -0.629 28.036 28.738 -0.122 0.000 0.981 131 Q HN 0.307 nan 8.270 nan 0.000 0.483 132 N N -0.447 118.138 118.700 -0.192 0.000 2.280 132 N HA 0.060 4.804 4.740 0.007 0.000 0.192 132 N C -0.803 174.575 175.510 -0.220 0.000 1.109 132 N CA 0.166 53.105 53.050 -0.185 0.000 0.855 132 N CB 0.644 39.029 38.487 -0.170 0.000 0.974 132 N HN 0.134 nan 8.380 nan 0.000 0.482 133 L N 1.804 122.889 121.223 -0.230 0.000 2.277 133 L HA 0.429 4.774 4.340 0.007 0.000 0.284 133 L C -0.201 176.525 176.870 -0.240 0.000 1.028 133 L CA -0.302 54.390 54.840 -0.246 0.000 0.835 133 L CB 0.845 42.750 42.059 -0.256 0.000 1.215 133 L HN -0.117 nan 8.230 nan 0.000 0.425 134 L N 5.046 126.124 121.223 -0.242 0.000 2.309 134 L HA 0.642 4.986 4.340 0.007 0.000 0.282 134 L C 0.153 176.864 176.870 -0.266 0.000 1.036 134 L CA -0.582 54.113 54.840 -0.242 0.000 0.806 134 L CB 1.534 43.451 42.059 -0.238 0.000 1.220 134 L HN 0.515 nan 8.230 nan 0.000 0.429 135 I N 0.142 120.552 120.570 -0.268 0.000 2.910 135 I HA 0.694 4.868 4.170 0.007 0.000 0.310 135 I C -0.948 175.068 176.117 -0.169 0.000 1.043 135 I CA -0.745 60.391 61.300 -0.273 0.000 1.053 135 I CB 2.224 39.989 38.000 -0.393 0.000 1.242 135 I HN 0.627 nan 8.210 nan 0.000 0.452 136 N N -0.225 118.405 118.700 -0.117 0.000 2.571 136 N HA 0.290 5.034 4.740 0.007 0.000 0.273 136 N C 0.384 175.863 175.510 -0.052 0.000 1.340 136 N CA -0.206 52.814 53.050 -0.050 0.000 0.789 136 N CB 1.095 39.577 38.487 -0.008 0.000 1.514 136 N HN 0.747 nan 8.380 nan 0.000 0.499 137 T N -2.991 111.536 114.554 -0.044 0.000 2.977 137 T HA -0.100 4.254 4.350 0.007 0.000 0.271 137 T C 0.711 175.393 174.700 -0.030 0.000 1.105 137 T CA 1.180 63.249 62.100 -0.053 0.000 1.116 137 T CB -0.467 68.356 68.868 -0.075 0.000 0.878 137 T HN 0.625 nan 8.240 nan 0.000 0.509 138 E N 0.828 121.019 120.200 -0.015 0.000 2.482 138 E HA 0.212 4.566 4.350 0.007 0.000 0.196 138 E C 1.700 178.304 176.600 0.007 0.000 1.047 138 E CA 0.312 56.709 56.400 -0.005 0.000 0.869 138 E CB -0.290 29.410 29.700 0.000 0.000 0.836 138 E HN 0.775 nan 8.360 nan 0.000 0.520 139 G N 0.833 109.643 108.800 0.016 0.000 2.195 139 G HA2 -0.274 3.691 3.960 0.007 0.000 0.224 139 G HA3 -0.274 3.691 3.960 0.007 0.000 0.224 139 G C 0.421 175.402 174.900 0.136 0.000 0.990 139 G CA 0.019 45.155 45.100 0.061 0.000 0.639 139 G HN 0.478 nan 8.290 nan 0.000 0.514 140 A N -0.422 122.436 122.820 0.063 0.000 2.259 140 A HA 0.855 5.179 4.320 0.007 0.000 0.278 140 A C 0.090 177.641 177.584 -0.054 0.000 1.107 140 A CA 0.366 52.428 52.037 0.041 0.000 0.828 140 A CB 0.830 19.830 19.000 -0.001 0.000 1.111 140 A HN 1.405 nan 8.150 nan 0.000 0.498 141 I N -0.764 119.726 120.570 -0.134 0.000 2.692 141 I HA 0.441 4.615 4.170 0.007 0.000 0.293 141 I C -1.196 174.804 176.117 -0.195 0.000 1.200 141 I CA -0.521 60.587 61.300 -0.320 0.000 1.036 141 I CB 1.820 39.425 38.000 -0.659 0.000 1.258 141 I HN 0.721 nan 8.210 nan 0.000 0.421 142 K N 7.192 127.477 120.400 -0.192 0.000 2.375 142 K HA 0.538 4.863 4.320 0.007 0.000 0.249 142 K C -1.405 175.113 176.600 -0.137 0.000 0.942 142 K CA -0.854 55.361 56.287 -0.121 0.000 0.806 142 K CB 2.581 35.034 32.500 -0.079 0.000 1.227 142 K HN 0.474 nan 8.250 nan 0.000 0.430 143 L N 2.750 123.925 121.223 -0.079 0.000 2.342 143 L HA 0.239 4.583 4.340 0.007 0.000 0.285 143 L C 0.320 177.145 176.870 -0.074 0.000 1.095 143 L CA -0.258 54.515 54.840 -0.112 0.000 0.843 143 L CB 0.574 42.588 42.059 -0.076 0.000 1.201 143 L HN 0.720 nan 8.230 nan 0.000 0.445 144 A N 2.298 125.030 122.820 -0.146 0.000 2.242 144 A HA 0.325 4.649 4.320 0.007 0.000 0.304 144 A C 0.217 177.706 177.584 -0.158 0.000 1.100 144 A CA -0.444 51.471 52.037 -0.203 0.000 0.860 144 A CB 0.330 19.166 19.000 -0.273 0.000 1.168 144 A HN 0.813 nan 8.150 nan 0.000 0.503 145 D N -1.243 118.982 120.400 -0.291 0.000 3.163 145 D HA -0.193 4.451 4.640 0.007 0.000 0.207 145 D C -0.988 175.162 176.300 -0.249 0.000 1.209 145 D CA 0.667 54.573 54.000 -0.157 0.000 0.905 145 D CB -1.309 39.452 40.800 -0.066 0.000 0.832 145 D HN 0.361 nan 8.370 nan 0.000 0.387 146 F N 1.753 121.551 119.950 -0.253 0.000 2.538 146 F HA 0.295 4.827 4.527 0.007 0.000 0.382 146 F C 1.879 177.446 175.800 -0.389 0.000 1.069 146 F CA 0.743 58.445 58.000 -0.497 0.000 1.138 146 F CB 0.563 39.450 39.000 -0.188 0.000 1.068 146 F HN 0.312 nan 8.300 nan 0.000 0.556 147 G N 6.200 114.666 108.800 -0.558 0.000 2.299 147 G HA2 0.245 4.209 3.960 0.007 0.000 0.256 147 G HA3 0.245 4.209 3.960 0.007 0.000 0.256 147 G C 0.076 175.013 174.900 0.062 0.000 1.259 147 G CA -0.721 44.327 45.100 -0.086 0.000 0.943 147 G HN 0.361 nan 8.290 nan 0.000 0.479 165 T N 1.937 116.394 114.554 -0.161 0.000 2.771 165 T HA 0.559 4.913 4.350 0.007 0.000 0.281 165 T C 0.578 175.209 174.700 -0.114 0.000 0.982 165 T CA -0.134 61.812 62.100 -0.257 0.000 0.978 165 T CB 1.622 70.250 68.868 -0.401 0.000 0.930 165 T HN 0.218 nan 8.240 nan 0.000 0.447 166 L N 0.887 122.078 121.223 -0.054 0.000 2.616 166 L HA 0.234 4.578 4.340 0.007 0.000 0.229 166 L C 1.720 178.693 176.870 0.171 0.000 1.110 166 L CA -0.271 54.608 54.840 0.065 0.000 0.884 166 L CB -0.159 41.937 42.059 0.060 0.000 1.115 166 L HN 0.593 nan 8.230 nan 0.000 0.481 167 W N 0.717 121.915 121.300 -0.169 0.000 2.290 167 W HA -0.235 4.429 4.660 0.007 0.000 0.311 167 W C 1.764 178.052 176.519 -0.385 0.000 1.238 167 W CA 0.954 58.067 57.345 -0.386 0.000 1.255 167 W CB -1.299 27.694 29.460 -0.780 0.000 1.145 167 W HN 0.237 nan 8.180 nan 0.000 0.506 168 Y N -0.838 119.678 120.300 0.359 0.000 2.524 168 Y HA 0.277 4.831 4.550 0.006 0.000 0.266 168 Y C 1.119 177.214 175.900 0.326 0.000 1.180 168 Y CA -0.611 57.685 58.100 0.326 0.000 1.244 168 Y CB -0.644 37.932 38.460 0.193 0.000 1.125 168 Y HN -0.309 nan 8.280 nan 0.000 0.524 169 R N 1.935 122.609 120.500 0.289 0.000 2.347 169 R HA 0.517 4.861 4.340 0.007 0.000 0.304 169 R C 0.256 176.484 176.300 -0.120 0.000 1.072 169 R CA -0.179 55.977 56.100 0.093 0.000 0.980 169 R CB 0.324 30.626 30.300 0.004 0.000 0.986 169 R HN 0.266 nan 8.270 nan 0.000 0.448 170 A N 6.599 129.221 122.820 -0.331 0.000 2.520 170 A HA 0.135 4.459 4.320 0.007 0.000 0.235 170 A C -1.477 175.687 177.584 -0.701 0.000 1.065 170 A CA -1.002 50.465 52.037 -0.950 0.000 0.764 170 A CB 0.036 18.755 19.000 -0.468 0.000 1.002 170 A HN 0.788 nan 8.150 nan 0.000 0.502 171 P HA -0.185 nan 4.420 nan 0.000 0.220 171 P C 0.934 178.289 177.300 0.092 0.000 1.148 171 P CA 1.441 64.386 63.100 -0.258 0.000 0.803 171 P CB 0.091 31.755 31.700 -0.060 0.000 0.782 172 E N 0.625 120.906 120.200 0.134 0.000 2.204 172 E HA -0.120 4.234 4.350 0.007 0.000 0.194 172 E C 2.096 178.772 176.600 0.128 0.000 0.989 172 E CA 0.884 57.470 56.400 0.310 0.000 0.824 172 E CB -1.124 28.789 29.700 0.355 0.000 0.756 172 E HN 0.326 nan 8.360 nan 0.000 0.477 173 I N 0.954 121.495 120.570 -0.047 0.000 2.406 173 I HA -0.174 4.001 4.170 0.007 0.000 0.249 173 I C 2.507 178.594 176.117 -0.050 0.000 1.122 173 I CA 0.667 61.897 61.300 -0.118 0.000 1.431 173 I CB -0.168 37.621 38.000 -0.352 0.000 1.087 173 I HN 0.007 nan 8.210 nan 0.000 0.424 174 L N 0.113 121.299 121.223 -0.062 0.000 2.217 174 L HA -0.100 4.244 4.340 0.007 0.000 0.211 174 L C 2.020 178.900 176.870 0.016 0.000 1.107 174 L CA 0.921 55.730 54.840 -0.053 0.000 0.783 174 L CB -0.310 41.679 42.059 -0.116 0.000 0.919 174 L HN 0.255 nan 8.230 nan 0.000 0.442 175 L N -0.189 121.080 121.223 0.077 0.000 2.612 175 L HA 0.190 4.534 4.340 0.007 0.000 0.230 175 L C 1.313 178.238 176.870 0.093 0.000 1.140 175 L CA 0.494 55.409 54.840 0.124 0.000 0.896 175 L CB -0.201 41.941 42.059 0.138 0.000 1.065 175 L HN 0.475 nan 8.230 nan 0.000 0.447 176 G N -0.676 108.168 108.800 0.074 0.000 2.159 176 G HA2 -0.292 3.672 3.960 0.007 0.000 0.227 176 G HA3 -0.292 3.672 3.960 0.007 0.000 0.227 176 G C 0.346 175.291 174.900 0.076 0.000 0.986 176 G CA -0.056 45.081 45.100 0.061 0.000 0.651 176 G HN 0.336 nan 8.290 nan 0.000 0.523 177 C N 1.646 121.018 119.300 0.120 0.000 2.633 177 C HA 0.524 4.988 4.460 0.007 0.000 0.415 177 C C 1.969 177.062 174.990 0.171 0.000 1.393 177 C CA 0.789 59.902 59.018 0.158 0.000 1.700 177 C CB -0.139 27.744 27.740 0.239 0.000 2.541 177 C HN 0.531 nan 8.230 nan 0.000 0.603 178 K N 3.508 123.911 120.400 0.006 0.000 2.284 178 K HA 0.031 4.355 4.320 0.007 0.000 0.198 178 K C -0.211 176.116 176.600 -0.454 0.000 1.048 178 K CA 1.154 57.304 56.287 -0.228 0.000 0.987 178 K CB 0.230 32.443 32.500 -0.478 0.000 0.800 178 K HN 0.765 nan 8.250 nan 0.000 0.486 179 Y N 1.422 121.696 120.300 -0.043 0.000 2.724 179 Y HA 0.149 4.703 4.550 0.007 0.000 0.370 179 Y C -0.447 175.391 175.900 -0.102 0.000 0.978 179 Y CA -1.850 56.164 58.100 -0.143 0.000 1.443 179 Y CB -0.791 37.634 38.460 -0.058 0.000 1.386 179 Y HN 0.012 nan 8.280 nan 0.000 0.557 180 Y N -0.920 119.467 120.300 0.145 0.000 2.578 180 Y HA 0.393 4.948 4.550 0.007 0.000 0.339 180 Y C 0.789 176.755 175.900 0.110 0.000 1.231 180 Y CA -1.193 56.981 58.100 0.123 0.000 1.461 180 Y CB 0.282 38.797 38.460 0.092 0.000 1.323 180 Y HN 0.237 nan 8.280 nan 0.000 0.590 181 S N 0.240 116.089 115.700 0.248 0.000 2.666 181 S HA 0.192 4.666 4.470 0.007 0.000 0.279 181 S C 1.325 175.999 174.600 0.124 0.000 1.149 181 S CA -0.198 58.081 58.200 0.132 0.000 1.020 181 S CB 0.653 63.900 63.200 0.079 0.000 1.127 181 S HN 0.977 nan 8.310 nan 0.000 0.537 182 T N -1.974 112.553 114.554 -0.045 0.000 2.897 182 T HA -0.114 4.240 4.350 0.007 0.000 0.271 182 T C 1.908 176.543 174.700 -0.108 0.000 1.084 182 T CA 1.292 63.222 62.100 -0.283 0.000 1.123 182 T CB -1.211 67.115 68.868 -0.903 0.000 0.865 182 T HN 0.952 nan 8.240 nan 0.000 0.496 183 A N 1.699 124.527 122.820 0.014 0.000 2.084 183 A HA 0.016 4.340 4.320 0.007 0.000 0.221 183 A C 2.695 180.386 177.584 0.179 0.000 1.161 183 A CA 1.856 53.958 52.037 0.109 0.000 0.653 183 A CB -1.152 17.912 19.000 0.106 0.000 0.802 183 A HN 0.920 nan 8.150 nan 0.000 0.457 184 V N -2.155 117.864 119.914 0.175 0.000 2.427 184 V HA -0.198 3.926 4.120 0.007 0.000 0.248 184 V C 1.758 177.990 176.094 0.230 0.000 1.051 184 V CA 2.250 64.649 62.300 0.164 0.000 1.048 184 V CB -0.856 31.008 31.823 0.068 0.000 0.666 184 V HN 0.385 nan 8.190 nan 0.000 0.456 185 D N 0.700 121.251 120.400 0.252 0.000 2.144 185 D HA -0.084 4.560 4.640 0.007 0.000 0.199 185 D C 2.233 178.671 176.300 0.229 0.000 0.984 185 D CA 1.512 55.663 54.000 0.251 0.000 0.834 185 D CB -0.131 40.894 40.800 0.375 0.000 0.955 185 D HN 0.414 nan 8.370 nan 0.000 0.465 186 I N 0.400 121.131 120.570 0.268 0.000 2.179 186 I HA -0.225 3.949 4.170 0.007 0.000 0.242 186 I C 2.437 178.693 176.117 0.232 0.000 1.088 186 I CA 0.787 62.222 61.300 0.226 0.000 1.357 186 I CB -1.125 37.007 38.000 0.220 0.000 1.051 186 I HN 0.284 nan 8.210 nan 0.000 0.409 187 W N 2.240 123.597 121.300 0.096 0.000 2.338 187 W HA -0.234 4.430 4.660 0.006 0.000 0.304 187 W C 2.535 179.134 176.519 0.134 0.000 1.212 187 W CA 1.923 59.326 57.345 0.096 0.000 1.264 187 W CB -0.381 29.122 29.460 0.072 0.000 1.142 187 W HN 0.103 nan 8.180 nan 0.000 0.512 188 S N 1.167 117.114 115.700 0.411 0.000 2.356 188 S HA -0.218 4.257 4.470 0.007 0.000 0.223 188 S C 1.722 176.414 174.600 0.153 0.000 1.032 188 S CA 1.490 59.883 58.200 0.321 0.000 1.005 188 S CB -0.879 62.446 63.200 0.208 0.000 0.867 188 S HN 0.198 nan 8.310 nan 0.000 0.449 189 L N 2.061 123.342 121.223 0.098 0.000 2.083 189 L HA 0.029 4.373 4.340 0.007 0.000 0.209 189 L C 2.278 179.217 176.870 0.115 0.000 1.083 189 L CA 1.704 56.582 54.840 0.063 0.000 0.752 189 L CB -1.389 40.697 42.059 0.044 0.000 0.899 189 L HN 0.328 nan 8.230 nan 0.000 0.433 190 G N -1.225 107.621 108.800 0.076 0.000 2.491 190 G HA2 -0.316 3.648 3.960 0.007 0.000 0.218 190 G HA3 -0.316 3.648 3.960 0.007 0.000 0.218 190 G C 1.641 176.517 174.900 -0.040 0.000 1.180 190 G CA 1.136 46.253 45.100 0.027 0.000 0.774 190 G HN 0.520 nan 8.290 nan 0.000 0.562 191 C N 0.305 119.552 119.300 -0.090 0.000 2.425 191 C HA 0.042 4.506 4.460 0.007 0.000 0.277 191 C C 2.858 177.918 174.990 0.117 0.000 1.280 191 C CA 0.492 59.488 59.018 -0.038 0.000 1.744 191 C CB -1.027 26.814 27.740 0.167 0.000 1.989 191 C HN 0.469 nan 8.230 nan 0.000 0.491 192 I N 0.035 120.715 120.570 0.182 0.000 2.252 192 I HA -0.171 4.003 4.170 0.007 0.000 0.245 192 I C 2.472 178.702 176.117 0.188 0.000 1.102 192 I CA 1.341 62.727 61.300 0.143 0.000 1.385 192 I CB -0.559 37.437 38.000 -0.007 0.000 1.064 192 I HN 0.245 nan 8.210 nan 0.000 0.414 193 F N 2.380 122.336 119.950 0.011 0.000 2.069 193 F HA -0.263 4.268 4.527 0.007 0.000 0.298 193 F C 2.471 178.261 175.800 -0.017 0.000 1.113 193 F CA 1.402 59.418 58.000 0.025 0.000 1.214 193 F CB -0.962 38.049 39.000 0.019 0.000 0.978 193 F HN 0.038 nan 8.300 nan 0.000 0.474 194 A N 0.047 122.741 122.820 -0.210 0.000 1.883 194 A HA -0.279 4.045 4.320 0.007 0.000 0.217 194 A C 2.283 179.739 177.584 -0.214 0.000 1.186 194 A CA 1.853 53.660 52.037 -0.383 0.000 0.624 194 A CB -1.196 17.545 19.000 -0.431 0.000 0.822 194 A HN 0.577 nan 8.150 nan 0.000 0.444 195 E N -0.875 119.271 120.200 -0.090 0.000 2.204 195 E HA -0.167 4.187 4.350 0.007 0.000 0.195 195 E C 1.935 178.545 176.600 0.016 0.000 0.990 195 E CA 1.188 57.573 56.400 -0.026 0.000 0.821 195 E CB -0.166 29.591 29.700 0.094 0.000 0.750 195 E HN 0.692 nan 8.360 nan 0.000 0.477 196 M N -0.542 119.102 119.600 0.073 0.000 2.349 196 M HA -0.077 4.407 4.480 0.007 0.000 0.266 196 M C 2.043 178.382 176.300 0.064 0.000 1.076 196 M CA 0.562 55.931 55.300 0.114 0.000 1.126 196 M CB 0.443 33.183 32.600 0.233 0.000 1.392 196 M HN 0.056 nan 8.290 nan 0.000 0.440 197 V N -0.802 119.119 119.914 0.012 0.000 2.535 197 V HA -0.134 3.990 4.120 0.007 0.000 0.246 197 V C 2.105 178.154 176.094 -0.076 0.000 1.045 197 V CA 1.699 63.979 62.300 -0.034 0.000 1.058 197 V CB -0.297 31.445 31.823 -0.136 0.000 0.689 197 V HN 0.400 nan 8.190 nan 0.000 0.461 198 T N -1.148 113.339 114.554 -0.111 0.000 3.057 198 T HA 0.101 4.455 4.350 0.007 0.000 0.254 198 T C 0.950 175.593 174.700 -0.096 0.000 1.094 198 T CA 0.009 62.033 62.100 -0.126 0.000 1.088 198 T CB -0.042 68.713 68.868 -0.187 0.000 0.934 198 T HN 0.432 nan 8.240 nan 0.000 0.497 199 R N 0.418 120.878 120.500 -0.067 0.000 3.651 199 R HA -0.144 4.200 4.340 0.007 0.000 0.292 199 R C 0.062 176.326 176.300 -0.059 0.000 1.161 199 R CA 0.543 56.613 56.100 -0.051 0.000 0.787 199 R CB -1.433 28.834 30.300 -0.056 0.000 1.249 199 R HN 0.325 nan 8.270 nan 0.000 0.476 200 R N -0.442 120.009 120.500 -0.081 0.000 2.604 200 R HA 0.536 4.881 4.340 0.007 0.000 0.261 200 R C -1.233 174.977 176.300 -0.151 0.000 1.080 200 R CA 0.061 56.093 56.100 -0.113 0.000 0.917 200 R CB 1.408 31.618 30.300 -0.150 0.000 1.252 200 R HN 0.156 nan 8.270 nan 0.000 0.456 201 A N 3.196 125.904 122.820 -0.186 0.000 2.498 201 A HA 0.102 4.427 4.320 0.007 0.000 0.239 201 A C 0.766 178.102 177.584 -0.413 0.000 1.068 201 A CA -0.255 51.628 52.037 -0.257 0.000 0.766 201 A CB 0.369 19.064 19.000 -0.508 0.000 1.003 201 A HN 0.710 nan 8.150 nan 0.000 0.497 202 L N 1.712 122.647 121.223 -0.480 0.000 2.044 202 L HA 0.175 4.520 4.340 0.007 0.000 0.205 202 L C 0.087 176.391 176.870 -0.943 0.000 1.075 202 L CA 1.872 56.227 54.840 -0.808 0.000 0.747 202 L CB -0.369 41.055 42.059 -1.058 0.000 0.903 202 L HN 0.611 nan 8.230 nan 0.000 0.435 203 F N 1.161 120.908 119.950 -0.337 0.000 2.660 203 F HA 0.393 4.924 4.527 0.007 0.000 0.352 203 F C -2.229 173.249 175.800 -0.536 0.000 1.257 203 F CA -2.762 55.038 58.000 -0.333 0.000 1.200 203 F CB 0.320 39.228 39.000 -0.153 0.000 1.473 203 F HN 0.004 nan 8.300 nan 0.000 0.561 204 P HA 0.215 nan 4.420 nan 0.000 0.256 204 P C 0.279 177.214 177.300 -0.608 0.000 1.689 204 P CA 0.267 62.462 63.100 -1.507 0.000 1.124 204 P CB 0.978 31.721 31.700 -1.594 0.000 1.766 205 G N 2.596 111.284 108.800 -0.188 0.000 2.389 205 G HA2 0.313 4.277 3.960 0.007 0.000 0.317 205 G HA3 0.313 4.277 3.960 0.007 0.000 0.317 205 G C 0.401 175.394 174.900 0.155 0.000 1.137 205 G CA -0.651 44.450 45.100 0.000 0.000 0.870 205 G HN 0.335 nan 8.290 nan 0.000 0.496 206 D N -1.068 119.379 120.400 0.078 0.000 2.367 206 D HA 0.122 4.766 4.640 0.007 0.000 0.207 206 D C 1.193 177.518 176.300 0.042 0.000 1.034 206 D CA 0.519 54.574 54.000 0.092 0.000 0.861 206 D CB 0.448 41.285 40.800 0.062 0.000 0.943 206 D HN 0.441 nan 8.370 nan 0.000 0.515 207 S N -1.289 114.414 115.700 0.005 0.000 2.685 207 S HA 0.337 4.811 4.470 0.007 0.000 0.282 207 S C 0.428 174.987 174.600 -0.068 0.000 1.159 207 S CA -0.921 57.261 58.200 -0.030 0.000 0.833 207 S CB 1.725 64.898 63.200 -0.045 0.000 1.151 207 S HN -0.060 nan 8.310 nan 0.000 0.485 208 E N -0.363 119.782 120.200 -0.092 0.000 2.152 208 E HA -0.030 4.324 4.350 0.007 0.000 0.192 208 E C 1.441 177.897 176.600 -0.241 0.000 0.983 208 E CA 0.858 57.179 56.400 -0.131 0.000 0.818 208 E CB -0.199 29.441 29.700 -0.101 0.000 0.758 208 E HN 0.556 nan 8.360 nan 0.000 0.467 209 I N 1.350 121.749 120.570 -0.285 0.000 2.617 209 I HA -0.154 4.020 4.170 0.007 0.000 0.256 209 I C 1.714 177.449 176.117 -0.636 0.000 1.167 209 I CA 1.184 62.154 61.300 -0.549 0.000 1.469 209 I CB 0.084 37.782 38.000 -0.503 0.000 1.098 209 I HN -0.075 nan 8.210 nan 0.000 0.436 210 D N -0.542 119.677 120.400 -0.301 0.000 2.149 210 D HA -0.227 4.417 4.640 0.007 0.000 0.201 210 D C 2.099 178.291 176.300 -0.180 0.000 0.972 210 D CA 0.968 54.875 54.000 -0.155 0.000 0.835 210 D CB 0.020 40.783 40.800 -0.061 0.000 0.966 210 D HN 0.295 nan 8.370 nan 0.000 0.476 211 Q N -0.052 119.631 119.800 -0.195 0.000 2.050 211 Q HA -0.079 4.265 4.340 0.007 0.000 0.202 211 Q C 2.090 177.898 176.000 -0.319 0.000 0.980 211 Q CA 1.233 56.932 55.803 -0.174 0.000 0.840 211 Q CB -0.692 27.981 28.738 -0.108 0.000 0.898 211 Q HN 0.391 nan 8.270 nan 0.000 0.424 212 L N -0.564 120.376 121.223 -0.473 0.000 2.046 212 L HA -0.085 4.259 4.340 0.007 0.000 0.208 212 L C 1.906 178.165 176.870 -1.017 0.000 1.077 212 L CA 1.611 55.977 54.840 -0.791 0.000 0.747 212 L CB -0.601 40.915 42.059 -0.905 0.000 0.896 212 L HN 0.225 nan 8.230 nan 0.000 0.432 213 F N 0.225 119.685 119.950 -0.816 0.000 2.186 213 F HA -0.103 4.429 4.527 0.007 0.000 0.299 213 F C 2.667 178.089 175.800 -0.630 0.000 1.090 213 F CA 1.093 58.693 58.000 -0.667 0.000 1.307 213 F CB -0.951 37.856 39.000 -0.321 0.000 1.019 213 F HN 0.113 nan 8.300 nan 0.000 0.489 214 R N 0.106 120.450 120.500 -0.260 0.000 2.081 214 R HA -0.140 4.205 4.340 0.007 0.000 0.235 214 R C 2.287 178.428 176.300 -0.264 0.000 1.131 214 R CA 1.500 57.469 56.100 -0.219 0.000 0.960 214 R CB -0.533 29.712 30.300 -0.091 0.000 0.856 214 R HN 0.253 nan 8.270 nan 0.000 0.436 215 I N 0.139 120.415 120.570 -0.490 0.000 2.226 215 I HA -0.292 3.882 4.170 0.007 0.000 0.245 215 I C 1.884 177.981 176.117 -0.032 0.000 1.100 215 I CA 1.150 62.032 61.300 -0.697 0.000 1.374 215 I CB -0.325 37.359 38.000 -0.528 0.000 1.057 215 I HN 0.052 nan 8.210 nan 0.000 0.413 216 F N 1.284 121.148 119.950 -0.144 0.000 2.069 216 F HA -0.178 4.354 4.527 0.008 0.000 0.298 216 F C 2.667 178.346 175.800 -0.202 0.000 1.113 216 F CA 1.323 59.305 58.000 -0.030 0.000 1.214 216 F CB -1.289 37.720 39.000 0.015 0.000 0.978 216 F HN -0.007 nan 8.300 nan 0.000 0.474 217 R N -0.751 119.457 120.500 -0.487 0.000 2.249 217 R HA -0.117 4.227 4.340 0.007 0.000 0.230 217 R C 1.781 177.998 176.300 -0.138 0.000 1.121 217 R CA 1.608 57.334 56.100 -0.623 0.000 0.997 217 R CB -0.281 29.555 30.300 -0.774 0.000 0.867 217 R HN 0.286 nan 8.270 nan 0.000 0.465 218 T N -0.217 114.337 114.554 0.000 0.000 3.053 218 T HA 0.131 4.485 4.350 0.007 0.000 0.236 218 T C 1.427 176.215 174.700 0.147 0.000 0.996 218 T CA 0.236 62.387 62.100 0.084 0.000 1.185 218 T CB 0.173 69.171 68.868 0.216 0.000 0.892 218 T HN 0.061 nan 8.240 nan 0.000 0.432 219 L N 1.254 122.603 121.223 0.209 0.000 2.599 219 L HA 0.319 4.663 4.340 0.007 0.000 0.230 219 L C 1.147 178.266 176.870 0.414 0.000 1.141 219 L CA -0.106 54.902 54.840 0.280 0.000 0.877 219 L CB -1.101 41.031 42.059 0.122 0.000 1.009 219 L HN 0.493 nan 8.230 nan 0.000 0.447 220 G N 0.469 109.483 108.800 0.357 0.000 2.862 220 G HA2 -0.207 3.757 3.960 0.007 0.000 0.686 220 G HA3 -0.207 3.757 3.960 0.007 0.000 0.686 220 G C -0.111 174.942 174.900 0.256 0.000 1.134 220 G CA -0.699 44.593 45.100 0.319 0.000 0.791 220 G HN 0.024 nan 8.290 nan 0.000 0.592 221 T N 5.494 120.094 114.554 0.077 0.000 2.871 221 T HA 0.374 4.728 4.350 0.007 0.000 0.296 221 T C -0.912 173.593 174.700 -0.325 0.000 0.998 221 T CA 0.643 62.507 62.100 -0.393 0.000 1.162 221 T CB 0.794 69.492 68.868 -0.284 0.000 0.947 221 T HN 0.682 nan 8.240 nan 0.000 0.536 222 P HA 0.273 nan 4.420 nan 0.000 0.272 222 P C -0.919 176.261 177.300 -0.200 0.000 1.230 222 P CA -0.305 62.514 63.100 -0.467 0.000 0.788 222 P CB 0.779 32.059 31.700 -0.701 0.000 0.949 223 D N -0.869 119.471 120.400 -0.101 0.000 2.677 223 D HA 0.124 4.769 4.640 0.007 0.000 0.298 223 D C 0.723 176.976 176.300 -0.078 0.000 1.250 223 D CA -0.574 53.363 54.000 -0.106 0.000 0.888 223 D CB -0.003 40.768 40.800 -0.049 0.000 1.397 223 D HN 0.105 nan 8.370 nan 0.000 0.461 224 E N -0.362 119.772 120.200 -0.110 0.000 2.267 224 E HA -0.064 4.290 4.350 0.007 0.000 0.197 224 E C 1.886 178.490 176.600 0.006 0.000 0.998 224 E CA 0.592 56.947 56.400 -0.074 0.000 0.830 224 E CB -0.090 29.557 29.700 -0.090 0.000 0.751 224 E HN 0.359 nan 8.360 nan 0.000 0.491 225 V N 0.968 120.894 119.914 0.019 0.000 2.229 225 V HA -0.206 3.918 4.120 0.007 0.000 0.243 225 V C 2.568 178.708 176.094 0.076 0.000 1.042 225 V CA 1.911 64.236 62.300 0.041 0.000 1.000 225 V CB -0.618 31.227 31.823 0.036 0.000 0.637 225 V HN 0.265 nan 8.190 nan 0.000 0.446 226 V N -4.402 115.579 119.914 0.112 0.000 3.129 226 V HA 0.053 4.177 4.120 0.007 0.000 0.259 226 V C 0.721 176.960 176.094 0.242 0.000 1.116 226 V CA 0.516 62.908 62.300 0.153 0.000 1.127 226 V CB 0.009 31.954 31.823 0.202 0.000 0.742 226 V HN 0.612 nan 8.190 nan 0.000 0.474 227 W N 3.686 124.988 121.300 0.004 0.000 2.330 227 W HA 0.551 5.215 4.660 0.007 0.000 0.286 227 W C -3.125 173.374 176.519 -0.033 0.000 1.019 227 W CA -3.226 54.123 57.345 0.008 0.000 1.485 227 W CB 0.982 30.438 29.460 -0.007 0.000 1.457 227 W HN 0.097 nan 8.180 nan 0.000 0.359 228 P HA 0.172 nan 4.420 nan 0.000 0.263 228 P C 0.911 178.238 177.300 0.045 0.000 1.195 228 P CA 1.984 65.145 63.100 0.102 0.000 0.762 228 P CB 0.959 32.720 31.700 0.103 0.000 0.799 229 G N 2.213 110.943 108.800 -0.118 0.000 2.232 229 G HA2 -0.327 3.637 3.960 0.007 0.000 0.226 229 G HA3 -0.327 3.637 3.960 0.007 0.000 0.226 229 G C 0.888 175.534 174.900 -0.422 0.000 0.996 229 G CA 0.110 45.102 45.100 -0.180 0.000 0.626 229 G HN 0.478 nan 8.290 nan 0.000 0.509 230 V N 1.150 120.620 119.914 -0.741 0.000 2.324 230 V HA -0.147 3.977 4.120 0.007 0.000 0.250 230 V C 2.645 178.203 176.094 -0.894 0.000 1.060 230 V CA 3.581 65.194 62.300 -1.146 0.000 1.042 230 V CB -0.553 30.526 31.823 -1.241 0.000 0.650 230 V HN 0.505 nan 8.190 nan 0.000 0.450 231 T N -0.300 113.730 114.554 -0.872 0.000 3.025 231 T HA -0.071 4.283 4.350 0.007 0.000 0.270 231 T C 1.619 176.047 174.700 -0.452 0.000 1.126 231 T CA 1.521 62.991 62.100 -1.050 0.000 1.105 231 T CB -0.218 68.275 68.868 -0.624 0.000 0.884 231 T HN 0.678 nan 8.240 nan 0.000 0.522 232 S N 0.310 115.826 115.700 -0.307 0.000 2.523 232 S HA 0.322 4.796 4.470 0.007 0.000 0.217 232 S C 0.590 175.144 174.600 -0.076 0.000 0.996 232 S CA -0.254 57.869 58.200 -0.129 0.000 0.921 232 S CB 0.161 63.298 63.200 -0.105 0.000 0.829 232 S HN 0.346 nan 8.310 nan 0.000 0.495 233 M N 2.517 122.042 119.600 -0.126 0.000 2.261 233 M HA 0.076 4.561 4.480 0.007 0.000 0.350 233 M C -1.636 174.691 176.300 0.045 0.000 1.343 233 M CA -1.355 53.916 55.300 -0.050 0.000 1.003 233 M CB -0.468 32.068 32.600 -0.106 0.000 1.848 233 M HN -0.102 nan 8.290 nan 0.000 0.456 234 P HA -0.206 nan 4.420 nan 0.000 0.219 234 P C 0.242 177.569 177.300 0.046 0.000 1.161 234 P CA 1.681 64.803 63.100 0.038 0.000 0.909 234 P CB 0.176 31.896 31.700 0.033 0.000 0.793 235 D N -3.745 116.697 120.400 0.070 0.000 2.328 235 D HA 0.014 4.658 4.640 0.007 0.000 0.221 235 D C 0.264 176.627 176.300 0.104 0.000 1.072 235 D CA -0.130 53.913 54.000 0.072 0.000 0.850 235 D CB -0.878 39.970 40.800 0.080 0.000 0.922 235 D HN 0.223 nan 8.370 nan 0.000 0.516 236 Y N 1.616 121.923 120.300 0.011 0.000 2.511 236 Y HA 0.213 4.768 4.550 0.007 0.000 0.332 236 Y C -0.167 175.563 175.900 -0.283 0.000 1.177 236 Y CA -0.184 57.908 58.100 -0.013 0.000 1.422 236 Y CB 0.448 38.870 38.460 -0.064 0.000 1.271 236 Y HN -0.385 nan 8.280 nan 0.000 0.550 237 K N 8.454 127.742 120.400 -1.853 0.000 2.450 237 K HA 0.374 4.698 4.320 0.007 0.000 0.257 237 K C -2.199 173.437 176.600 -1.608 0.000 0.953 237 K CA -2.461 52.875 56.287 -1.586 0.000 0.844 237 K CB 1.779 33.358 32.500 -1.535 0.000 1.103 237 K HN 0.311 nan 8.250 nan 0.000 0.429 238 P HA -0.153 nan 4.420 nan 0.000 0.221 238 P C 0.271 177.401 177.300 -0.282 0.000 1.145 238 P CA 1.005 63.902 63.100 -0.339 0.000 0.795 238 P CB 0.322 31.948 31.700 -0.123 0.000 0.775 239 S N -2.665 112.817 115.700 -0.363 0.000 2.631 239 S HA 0.064 4.538 4.470 0.007 0.000 0.217 239 S C 0.489 175.040 174.600 -0.082 0.000 0.958 239 S CA -0.329 57.754 58.200 -0.196 0.000 0.920 239 S CB -1.038 62.071 63.200 -0.152 0.000 0.776 239 S HN -0.153 nan 8.310 nan 0.000 0.517 240 F N 3.587 123.488 119.950 -0.081 0.000 2.572 240 F HA 0.386 4.917 4.527 0.007 0.000 0.370 240 F C -1.936 173.763 175.800 -0.168 0.000 1.103 240 F CA -2.622 55.399 58.000 0.036 0.000 1.286 240 F CB -0.573 38.516 39.000 0.147 0.000 1.105 240 F HN 0.055 nan 8.300 nan 0.000 0.583 241 P HA 0.029 nan 4.420 nan 0.000 0.268 241 P C -0.902 176.035 177.300 -0.605 0.000 1.208 241 P CA -0.085 62.618 63.100 -0.661 0.000 0.777 241 P CB 0.422 31.248 31.700 -1.457 0.000 0.875 242 K N 2.237 122.330 120.400 -0.510 0.000 2.296 242 K HA 0.203 4.527 4.320 0.007 0.000 0.257 242 K C -0.574 175.878 176.600 -0.246 0.000 1.088 242 K CA -0.235 55.888 56.287 -0.274 0.000 0.980 242 K CB 0.552 32.962 32.500 -0.150 0.000 1.430 242 K HN 0.489 nan 8.250 nan 0.000 0.441 243 W N 1.331 122.597 121.300 -0.056 0.000 2.376 243 W HA 0.342 5.006 4.660 0.007 0.000 0.322 243 W C 0.405 176.933 176.519 0.014 0.000 1.160 243 W CA -0.944 56.392 57.345 -0.014 0.000 1.218 243 W CB 1.183 30.651 29.460 0.014 0.000 1.205 243 W HN 0.436 nan 8.180 nan 0.000 0.559 244 A N 3.906 126.881 122.820 0.259 0.000 2.327 244 A HA 0.436 4.760 4.320 0.007 0.000 0.283 244 A C 0.411 178.111 177.584 0.193 0.000 1.127 244 A CA -0.571 51.573 52.037 0.178 0.000 0.810 244 A CB 0.501 19.575 19.000 0.123 0.000 1.066 244 A HN 0.740 nan 8.150 nan 0.000 0.492 245 R N 0.512 121.122 120.500 0.183 0.000 2.905 245 R HA 0.177 4.521 4.340 0.007 0.000 0.273 245 R C -0.608 175.781 176.300 0.147 0.000 1.033 245 R CA 0.311 56.526 56.100 0.191 0.000 1.182 245 R CB 0.235 30.660 30.300 0.208 0.000 1.097 245 R HN 0.773 nan 8.270 nan 0.000 0.504 246 Q N 0.939 120.823 119.800 0.140 0.000 2.423 246 Q HA 0.246 4.590 4.340 0.007 0.000 0.278 246 Q C -1.301 174.778 176.000 0.132 0.000 1.097 246 Q CA -0.813 55.048 55.803 0.097 0.000 0.809 246 Q CB 1.892 30.656 28.738 0.044 0.000 1.391 246 Q HN 0.621 nan 8.270 nan 0.000 0.428 247 D N 0.936 121.402 120.400 0.109 0.000 2.399 247 D HA 0.061 4.705 4.640 0.007 0.000 0.241 247 D C 0.651 177.056 176.300 0.175 0.000 1.133 247 D CA 0.274 54.365 54.000 0.152 0.000 0.890 247 D CB 0.653 41.504 40.800 0.086 0.000 1.201 247 D HN 0.468 nan 8.370 nan 0.000 0.432 248 F N 0.563 120.477 119.950 -0.060 0.000 2.502 248 F HA -0.183 4.349 4.527 0.008 0.000 0.298 248 F C 2.644 178.376 175.800 -0.113 0.000 1.111 248 F CA 0.386 58.323 58.000 -0.106 0.000 1.445 248 F CB 0.183 39.102 39.000 -0.134 0.000 1.081 248 F HN 0.309 nan 8.300 nan 0.000 0.558 249 S N -0.038 115.713 115.700 0.084 0.000 2.419 249 S HA -0.243 4.231 4.470 0.007 0.000 0.233 249 S C 1.872 176.450 174.600 -0.036 0.000 1.016 249 S CA 1.115 59.321 58.200 0.010 0.000 0.974 249 S CB -0.348 62.859 63.200 0.012 0.000 0.786 249 S HN 0.454 nan 8.310 nan 0.000 0.492 250 K N 0.460 120.833 120.400 -0.045 0.000 2.323 250 K HA 0.192 4.517 4.320 0.007 0.000 0.197 250 K C 1.628 178.138 176.600 -0.150 0.000 1.043 250 K CA 0.508 56.747 56.287 -0.080 0.000 0.997 250 K CB 0.112 32.578 32.500 -0.056 0.000 0.807 250 K HN 0.333 nan 8.250 nan 0.000 0.497 251 V N 0.983 120.766 119.914 -0.218 0.000 2.302 251 V HA -0.105 4.019 4.120 0.007 0.000 0.243 251 V C 1.404 177.281 176.094 -0.361 0.000 1.036 251 V CA 1.314 63.388 62.300 -0.377 0.000 1.020 251 V CB 0.566 31.965 31.823 -0.706 0.000 0.657 251 V HN 0.268 nan 8.190 nan 0.000 0.453 252 V N -1.249 118.481 119.914 -0.305 0.000 2.699 252 V HA 0.447 4.571 4.120 0.007 0.000 0.311 252 V C -2.472 173.509 176.094 -0.188 0.000 1.160 252 V CA -1.906 60.226 62.300 -0.281 0.000 1.313 252 V CB -0.091 31.517 31.823 -0.358 0.000 1.553 252 V HN 0.321 nan 8.190 nan 0.000 0.630 253 P HA 0.370 nan 4.420 nan 0.000 0.275 253 P C -2.477 174.765 177.300 -0.097 0.000 1.228 253 P CA -1.232 61.807 63.100 -0.100 0.000 0.786 253 P CB 1.273 32.923 31.700 -0.083 0.000 0.927 254 P HA 0.232 nan 4.420 nan 0.000 0.228 254 P C -0.339 176.937 177.300 -0.041 0.000 1.873 254 P CA -0.635 62.435 63.100 -0.049 0.000 1.033 254 P CB 0.015 31.695 31.700 -0.033 0.000 1.707 255 L N 2.497 123.677 121.223 -0.072 0.000 2.455 255 L HA 0.126 4.470 4.340 0.007 0.000 0.272 255 L C 0.417 177.259 176.870 -0.048 0.000 1.174 255 L CA 0.128 54.927 54.840 -0.068 0.000 0.869 255 L CB -0.119 41.833 42.059 -0.178 0.000 1.130 255 L HN 0.134 nan 8.230 nan 0.000 0.474 256 D N 2.578 122.978 120.400 -0.001 0.000 2.354 256 D HA -0.042 4.602 4.640 0.007 0.000 0.238 256 D C 0.780 177.061 176.300 -0.032 0.000 1.250 256 D CA -0.191 53.814 54.000 0.009 0.000 0.911 256 D CB 0.451 41.291 40.800 0.067 0.000 1.163 256 D HN 0.542 nan 8.370 nan 0.000 0.456 257 E N -0.153 120.039 120.200 -0.013 0.000 2.171 257 E HA -0.214 4.140 4.350 0.007 0.000 0.197 257 E C 1.234 177.815 176.600 -0.031 0.000 0.997 257 E CA 0.992 57.377 56.400 -0.024 0.000 0.810 257 E CB -0.149 29.549 29.700 -0.004 0.000 0.738 257 E HN 0.505 nan 8.360 nan 0.000 0.467 258 D N -0.848 119.557 120.400 0.007 0.000 2.097 258 D HA -0.108 4.536 4.640 0.007 0.000 0.197 258 D C 1.831 177.977 176.300 -0.255 0.000 0.984 258 D CA 1.416 55.453 54.000 0.061 0.000 0.826 258 D CB -0.253 40.694 40.800 0.247 0.000 0.973 258 D HN 0.296 nan 8.370 nan 0.000 0.460 259 G N 0.765 109.209 108.800 -0.593 0.000 2.394 259 G HA2 -0.220 3.745 3.960 0.007 0.000 0.215 259 G HA3 -0.220 3.745 3.960 0.007 0.000 0.215 259 G C 1.709 176.328 174.900 -0.469 0.000 1.165 259 G CA 0.091 44.575 45.100 -1.027 0.000 0.784 259 G HN 0.198 nan 8.290 nan 0.000 0.535 260 R N 0.475 120.805 120.500 -0.284 0.000 2.120 260 R HA -0.033 4.311 4.340 0.007 0.000 0.234 260 R C 2.821 178.967 176.300 -0.258 0.000 1.123 260 R CA 1.261 57.257 56.100 -0.173 0.000 0.975 260 R CB -0.362 29.891 30.300 -0.079 0.000 0.866 260 R HN 0.425 nan 8.270 nan 0.000 0.446 261 S N 1.181 116.750 115.700 -0.217 0.000 2.355 261 S HA -0.112 4.362 4.470 0.007 0.000 0.222 261 S C 1.939 176.388 174.600 -0.251 0.000 1.031 261 S CA 0.864 58.965 58.200 -0.164 0.000 0.993 261 S CB -0.118 63.111 63.200 0.048 0.000 0.859 261 S HN 0.238 nan 8.310 nan 0.000 0.453 262 L N 1.330 122.283 121.223 -0.450 0.000 2.046 262 L HA 0.084 4.428 4.340 0.007 0.000 0.208 262 L C 2.164 178.881 176.870 -0.255 0.000 1.077 262 L CA 1.657 56.154 54.840 -0.573 0.000 0.747 262 L CB -0.967 40.603 42.059 -0.815 0.000 0.896 262 L HN 0.436 nan 8.230 nan 0.000 0.432 263 L N -0.353 120.765 121.223 -0.175 0.000 1.994 263 L HA -0.197 4.148 4.340 0.007 0.000 0.208 263 L C 2.836 179.612 176.870 -0.157 0.000 1.071 263 L CA 2.262 57.066 54.840 -0.060 0.000 0.745 263 L CB -1.132 40.901 42.059 -0.043 0.000 0.892 263 L HN 0.618 nan 8.230 nan 0.000 0.431 264 S N -1.429 113.975 115.700 -0.494 0.000 2.387 264 S HA -0.288 4.186 4.470 0.007 0.000 0.230 264 S C 1.846 175.908 174.600 -0.897 0.000 1.035 264 S CA 1.459 59.113 58.200 -0.910 0.000 1.014 264 S CB -0.785 61.674 63.200 -1.234 0.000 0.836 264 S HN 0.677 nan 8.310 nan 0.000 0.466 265 Q N 0.136 119.544 119.800 -0.653 0.000 2.297 265 Q HA 0.169 4.514 4.340 0.007 0.000 0.204 265 Q C 2.020 177.826 176.000 -0.323 0.000 0.962 265 Q CA 1.065 56.518 55.803 -0.584 0.000 0.879 265 Q CB -0.257 28.402 28.738 -0.131 0.000 0.947 265 Q HN 0.667 nan 8.270 nan 0.000 0.462 266 M N -0.319 119.148 119.600 -0.223 0.000 2.514 266 M HA 0.037 4.521 4.480 0.007 0.000 0.258 266 M C 0.984 177.229 176.300 -0.092 0.000 1.119 266 M CA 0.680 55.939 55.300 -0.070 0.000 1.111 266 M CB 0.554 33.147 32.600 -0.013 0.000 1.390 266 M HN 0.070 nan 8.290 nan 0.000 0.475 267 L N -0.886 120.200 121.223 -0.227 0.000 3.017 267 L HA 0.231 4.575 4.340 0.007 0.000 0.255 267 L C -0.230 176.640 176.870 0.000 0.000 1.247 267 L CA -0.305 54.354 54.840 -0.302 0.000 1.038 267 L CB -0.607 41.209 42.059 -0.406 0.000 1.380 267 L HN 0.216 nan 8.230 nan 0.000 0.548 268 H N -1.335 117.781 119.070 0.077 0.000 2.722 268 H HA 0.017 4.577 4.556 0.007 0.000 0.328 268 H C 0.448 175.779 175.328 0.005 0.000 1.067 268 H CA -0.377 55.688 56.048 0.029 0.000 1.447 268 H CB 1.162 30.929 29.762 0.008 0.000 1.469 268 H HN 0.024 nan 8.280 nan 0.000 0.544 269 Y N 0.810 121.154 120.300 0.073 0.000 2.097 269 Y HA -0.237 4.317 4.550 0.007 0.000 0.282 269 Y C 1.490 176.666 175.900 -1.207 0.000 1.152 269 Y CA 1.430 59.256 58.100 -0.457 0.000 1.136 269 Y CB -0.126 38.227 38.460 -0.178 0.000 0.975 269 Y HN 0.647 nan 8.280 nan 0.000 0.498 270 D N 0.586 120.591 120.400 -0.660 0.000 2.363 270 D HA 0.012 4.656 4.640 0.007 0.000 0.263 270 D C -1.950 174.181 176.300 -0.281 0.000 1.258 270 D CA -1.733 51.867 54.000 -0.667 0.000 0.907 270 D CB 1.100 41.782 40.800 -0.197 0.000 1.107 270 D HN 0.060 nan 8.370 nan 0.000 0.495 271 P HA -0.153 nan 4.420 nan 0.000 0.216 271 P C 1.251 178.575 177.300 0.040 0.000 1.150 271 P CA 0.892 63.979 63.100 -0.022 0.000 0.843 271 P CB 0.129 31.869 31.700 0.066 0.000 0.787 272 N N -0.595 118.134 118.700 0.048 0.000 2.244 272 N HA -0.145 4.600 4.740 0.007 0.000 0.183 272 N C 1.161 176.705 175.510 0.056 0.000 1.016 272 N CA 0.956 54.043 53.050 0.061 0.000 0.866 272 N CB 0.030 38.559 38.487 0.070 0.000 0.980 272 N HN -0.043 nan 8.380 nan 0.000 0.430 273 K N 1.005 121.428 120.400 0.040 0.000 2.400 273 K HA 0.050 4.374 4.320 0.007 0.000 0.194 273 K C 0.479 177.156 176.600 0.129 0.000 1.033 273 K CA -0.071 56.245 56.287 0.049 0.000 1.021 273 K CB -0.115 32.368 32.500 -0.027 0.000 0.808 273 K HN 0.196 nan 8.250 nan 0.000 0.505 274 R N 1.798 122.377 120.500 0.132 0.000 2.484 274 R HA 0.080 4.424 4.340 0.007 0.000 0.293 274 R C 0.170 176.561 176.300 0.150 0.000 1.023 274 R CA -0.050 56.155 56.100 0.175 0.000 1.037 274 R CB 0.077 30.466 30.300 0.149 0.000 0.951 274 R HN 0.085 nan 8.270 nan 0.000 0.418 275 I N 3.673 124.334 120.570 0.151 0.000 2.752 275 I HA -0.083 4.091 4.170 0.007 0.000 0.287 275 I C 0.355 176.554 176.117 0.136 0.000 1.188 275 I CA 0.464 61.847 61.300 0.138 0.000 1.427 275 I CB 0.737 38.816 38.000 0.131 0.000 1.365 275 I HN 0.851 nan 8.210 nan 0.000 0.585 276 S N 5.764 121.545 115.700 0.135 0.000 2.645 276 S HA 0.440 4.914 4.470 0.007 0.000 0.266 276 S C 0.946 175.641 174.600 0.159 0.000 1.258 276 S CA -0.191 58.097 58.200 0.147 0.000 0.990 276 S CB 1.619 64.896 63.200 0.129 0.000 0.967 276 S HN 0.805 nan 8.310 nan 0.000 0.556 277 A N 1.255 124.186 122.820 0.184 0.000 1.873 277 A HA -0.013 4.311 4.320 0.007 0.000 0.215 277 A C 2.096 179.723 177.584 0.073 0.000 1.186 277 A CA 1.780 53.885 52.037 0.114 0.000 0.616 277 A CB -1.107 17.934 19.000 0.068 0.000 0.823 277 A HN 0.871 nan 8.150 nan 0.000 0.442 278 K N 0.374 120.828 120.400 0.090 0.000 2.044 278 K HA -0.106 4.218 4.320 0.007 0.000 0.210 278 K C 1.951 178.609 176.600 0.097 0.000 1.049 278 K CA 1.955 58.285 56.287 0.072 0.000 0.927 278 K CB -0.599 31.951 32.500 0.085 0.000 0.713 278 K HN 0.345 nan 8.250 nan 0.000 0.443 279 A N 0.225 123.119 122.820 0.122 0.000 1.930 279 A HA 0.028 4.352 4.320 0.007 0.000 0.217 279 A C 2.351 180.059 177.584 0.207 0.000 1.175 279 A CA 1.819 53.945 52.037 0.148 0.000 0.627 279 A CB -0.991 18.094 19.000 0.141 0.000 0.815 279 A HN 0.428 nan 8.150 nan 0.000 0.443 280 A N -0.036 122.910 122.820 0.211 0.000 1.940 280 A HA -0.074 4.250 4.320 0.007 0.000 0.219 280 A C 2.054 179.902 177.584 0.440 0.000 1.176 280 A CA 1.453 53.676 52.037 0.311 0.000 0.631 280 A CB -0.634 18.514 19.000 0.247 0.000 0.814 280 A HN 0.481 nan 8.150 nan 0.000 0.446 281 L N -1.229 120.109 121.223 0.193 0.000 2.353 281 L HA -0.149 4.195 4.340 0.007 0.000 0.220 281 L C 2.295 179.392 176.870 0.379 0.000 1.133 281 L CA 0.868 55.768 54.840 0.100 0.000 0.798 281 L CB -0.356 41.629 42.059 -0.123 0.000 0.922 281 L HN 0.461 nan 8.230 nan 0.000 0.445 282 A N -2.323 120.703 122.820 0.344 0.000 2.507 282 A HA 0.050 4.375 4.320 0.007 0.000 0.270 282 A C 0.488 178.261 177.584 0.315 0.000 1.318 282 A CA -0.319 51.895 52.037 0.295 0.000 0.924 282 A CB -0.497 18.615 19.000 0.186 0.000 1.061 282 A HN 0.256 nan 8.150 nan 0.000 0.516 283 H N 0.731 120.012 119.070 0.352 0.000 2.610 283 H HA 0.179 4.740 4.556 0.007 0.000 0.336 283 H C -1.853 173.583 175.328 0.180 0.000 1.087 283 H CA -1.415 54.771 56.048 0.231 0.000 1.405 283 H CB 1.479 31.366 29.762 0.209 0.000 1.460 283 H HN 0.011 nan 8.280 nan 0.000 0.538 284 P HA -0.221 nan 4.420 nan 0.000 0.218 284 P C 1.380 178.761 177.300 0.135 0.000 1.147 284 P CA 0.981 64.073 63.100 -0.014 0.000 0.827 284 P CB -0.169 31.454 31.700 -0.129 0.000 0.778 285 F N -0.303 119.711 119.950 0.107 0.000 2.120 285 F HA -0.178 4.353 4.527 0.007 0.000 0.300 285 F C 1.520 177.168 175.800 -0.253 0.000 1.095 285 F CA 1.365 59.302 58.000 -0.105 0.000 1.249 285 F CB -0.962 37.868 39.000 -0.283 0.000 0.995 285 F HN -0.176 nan 8.300 nan 0.000 0.480 286 F N 0.553 120.542 119.950 0.064 0.000 2.769 286 F HA 0.063 4.594 4.527 0.007 0.000 0.304 286 F C 2.219 177.904 175.800 -0.192 0.000 1.158 286 F CA 0.322 58.221 58.000 -0.168 0.000 1.398 286 F CB -1.388 37.618 39.000 0.012 0.000 1.094 286 F HN 0.149 nan 8.300 nan 0.000 0.553 287 Q N 1.151 120.950 119.800 -0.002 0.000 2.002 287 Q HA -0.213 4.131 4.340 0.007 0.000 0.204 287 Q C 1.088 177.042 176.000 -0.077 0.000 0.988 287 Q CA 1.994 57.785 55.803 -0.019 0.000 0.843 287 Q CB -0.086 28.647 28.738 -0.008 0.000 0.908 287 Q HN 0.422 nan 8.270 nan 0.000 0.420 288 D N 0.473 120.807 120.400 -0.111 0.000 2.538 288 D HA 0.027 4.671 4.640 0.007 0.000 0.234 288 D C 0.157 176.355 176.300 -0.169 0.000 1.191 288 D CA -0.151 53.776 54.000 -0.121 0.000 0.828 288 D CB -0.466 40.276 40.800 -0.096 0.000 0.981 288 D HN 0.141 nan 8.370 nan 0.000 0.490 289 V N -0.898 118.882 119.914 -0.224 0.000 2.655 289 V HA 0.530 4.654 4.120 0.007 0.000 0.300 289 V C 0.621 176.570 176.094 -0.242 0.000 1.044 289 V CA -0.169 61.957 62.300 -0.289 0.000 1.095 289 V CB 0.385 31.873 31.823 -0.558 0.000 0.952 289 V HN 0.395 nan 8.190 nan 0.000 0.485 290 T N 1.031 115.475 114.554 -0.182 0.000 2.742 290 T HA 0.546 4.900 4.350 0.007 0.000 0.282 290 T C -0.497 174.148 174.700 -0.092 0.000 1.025 290 T CA -0.885 61.141 62.100 -0.123 0.000 1.020 290 T CB 2.079 70.892 68.868 -0.090 0.000 1.317 290 T HN 0.815 nan 8.240 nan 0.000 0.538 291 K N 2.267 122.633 120.400 -0.056 0.000 2.606 291 K HA 0.364 4.688 4.320 0.007 0.000 0.196 291 K C -2.419 174.163 176.600 -0.031 0.000 1.048 291 K CA -1.792 54.479 56.287 -0.027 0.000 1.017 291 K CB 0.540 33.039 32.500 -0.002 0.000 1.413 291 K HN 0.518 nan 8.250 nan 0.000 0.568 292 P HA 0.094 nan 4.420 nan 0.000 0.276 292 P C -0.288 176.986 177.300 -0.043 0.000 1.244 292 P CA -0.573 62.498 63.100 -0.048 0.000 0.801 292 P CB 1.375 33.035 31.700 -0.066 0.000 1.006 293 V N -1.084 118.819 119.914 -0.018 0.000 2.612 293 V HA 0.619 4.743 4.120 0.007 0.000 0.301 293 V C -2.207 173.895 176.094 0.014 0.000 1.046 293 V CA -2.091 60.206 62.300 -0.005 0.000 0.946 293 V CB 0.926 32.749 31.823 0.000 0.000 1.003 293 V HN 0.510 nan 8.190 nan 0.000 0.459 294 P HA 0.302 nan 4.420 nan 0.000 0.282 294 P C -1.290 176.095 177.300 0.142 0.000 1.287 294 P CA -0.182 62.975 63.100 0.095 0.000 0.792 294 P CB 0.629 32.290 31.700 -0.066 0.000 1.163 295 H N -0.222 118.941 119.070 0.154 0.000 2.643 295 H HA 0.410 4.970 4.556 0.007 0.000 0.259 295 H C -0.348 175.068 175.328 0.146 0.000 1.298 295 H CA -0.483 55.632 56.048 0.112 0.000 1.301 295 H CB -0.787 29.033 29.762 0.096 0.000 1.422 295 H HN 0.128 nan 8.280 nan 0.000 0.521 296 L N 3.836 125.065 121.223 0.011 0.000 2.380 296 L HA 0.296 4.640 4.340 0.007 0.000 0.273 296 L C 0.622 177.498 176.870 0.011 0.000 1.138 296 L CA -0.242 54.630 54.840 0.052 0.000 0.832 296 L CB 0.944 42.991 42.059 -0.020 0.000 1.124 296 L HN 0.559 nan 8.230 nan 0.000 0.454 297 R N 3.966 124.525 120.500 0.098 0.000 2.346 297 R HA 0.483 4.827 4.340 0.007 0.000 0.309 297 R C -0.770 175.564 176.300 0.057 0.000 1.119 297 R CA -0.315 55.833 56.100 0.080 0.000 1.112 297 R CB 0.219 30.592 30.300 0.122 0.000 1.132 297 R HN 0.586 nan 8.270 nan 0.000 0.538 298 L N 0.000 121.231 121.223 0.014 0.000 2.949 298 L HA 0.000 4.344 4.340 0.007 0.000 0.249 298 L CA 0.000 54.853 54.840 0.022 0.000 0.813 298 L CB 0.000 42.013 42.059 -0.077 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502