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 3gnd_1_K DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.892 174.900 -0.013 0.000 0.946 10 G CA 0.000 45.104 45.100 0.006 0.000 0.502 11 K N 0.523 120.921 120.400 -0.003 0.000 2.316 11 K HA 0.530 4.850 4.320 0.000 0.000 0.251 11 K C -1.785 174.772 176.600 -0.072 0.000 0.934 11 K CA -0.964 55.272 56.287 -0.085 0.000 0.802 11 K CB 2.559 34.996 32.500 -0.104 0.000 1.171 11 K HN 0.052 nan 8.250 nan 0.000 0.426 12 D N 2.126 122.415 120.400 -0.185 0.000 2.454 12 D HA 0.222 4.862 4.640 0.000 0.000 0.247 12 D C -0.532 175.659 176.300 -0.182 0.000 1.129 12 D CA -0.524 53.421 54.000 -0.092 0.000 0.877 12 D CB 0.344 41.112 40.800 -0.054 0.000 1.082 12 D HN 0.346 nan 8.370 nan 0.000 0.537 13 F N 1.870 121.821 119.950 0.002 0.000 2.773 13 F HA 0.234 4.761 4.527 0.000 0.000 0.304 13 F C 1.467 177.269 175.800 0.003 0.000 1.129 13 F CA -0.311 57.691 58.000 0.002 0.000 1.378 13 F CB -0.153 38.848 39.000 0.001 0.000 1.095 13 F HN 0.307 nan 8.300 nan 0.000 0.565 14 R N 1.289 121.866 120.500 0.129 0.000 2.955 14 R HA -0.240 4.100 4.340 0.000 0.000 0.239 14 R C 1.091 177.448 176.300 0.094 0.000 0.848 14 R CA 0.733 56.883 56.100 0.084 0.000 0.586 14 R CB -1.239 29.089 30.300 0.047 0.000 1.098 14 R HN 0.440 nan 8.270 nan 0.000 0.499 15 T N -2.836 111.780 114.554 0.104 0.000 3.160 15 T HA -0.078 4.273 4.350 0.000 0.000 0.257 15 T C 0.945 175.671 174.700 0.044 0.000 1.147 15 T CA 0.857 63.000 62.100 0.072 0.000 1.064 15 T CB -0.012 68.886 68.868 0.051 0.000 0.949 15 T HN 0.583 nan 8.240 nan 0.000 0.526 16 D N 0.074 120.498 120.400 0.041 0.000 2.349 16 D HA 0.041 4.681 4.640 0.000 0.000 0.215 16 D C 0.894 177.211 176.300 0.027 0.000 1.016 16 D CA 0.138 54.155 54.000 0.029 0.000 0.870 16 D CB -0.122 40.693 40.800 0.026 0.000 0.917 16 D HN 0.543 nan 8.370 nan 0.000 0.524 17 Q N 0.893 120.712 119.800 0.033 0.000 2.464 17 Q HA 0.337 4.677 4.340 0.000 0.000 0.256 17 Q C -2.676 173.344 176.000 0.033 0.000 1.020 17 Q CA -1.974 53.846 55.803 0.030 0.000 0.716 17 Q CB 1.507 30.263 28.738 0.029 0.000 1.230 17 Q HN -0.049 nan 8.270 nan 0.000 0.494 18 P HA -0.029 nan 4.420 nan 0.000 0.271 18 P C -1.037 176.281 177.300 0.030 0.000 1.218 18 P CA -0.246 62.871 63.100 0.028 0.000 0.780 18 P CB 0.577 32.289 31.700 0.021 0.000 0.901 19 Q N 2.108 121.927 119.800 0.032 0.000 2.337 19 Q HA 0.118 4.459 4.340 0.000 0.000 0.270 19 Q C -0.713 175.305 176.000 0.030 0.000 1.002 19 Q CA 0.315 56.138 55.803 0.033 0.000 0.888 19 Q CB 0.361 29.121 28.738 0.036 0.000 1.222 19 Q HN 0.294 nan 8.270 nan 0.000 0.400 20 K N 3.057 123.477 120.400 0.032 0.000 2.371 20 K HA 0.367 4.687 4.320 0.000 0.000 0.251 20 K C -1.117 175.506 176.600 0.038 0.000 0.934 20 K CA -0.982 55.324 56.287 0.031 0.000 0.798 20 K CB 1.368 33.885 32.500 0.028 0.000 1.204 20 K HN 0.611 nan 8.250 nan 0.000 0.427 21 N N 2.162 120.886 118.700 0.039 0.000 2.497 21 N HA 0.150 4.890 4.740 0.000 0.000 0.268 21 N C -0.319 175.223 175.510 0.054 0.000 1.171 21 N CA 0.044 53.124 53.050 0.049 0.000 0.948 21 N CB 0.470 38.986 38.487 0.048 0.000 1.069 21 N HN 0.414 nan 8.380 nan 0.000 0.460 22 I N 3.612 124.222 120.570 0.067 0.000 2.379 22 I HA 0.132 4.302 4.170 0.000 0.000 0.290 22 I C -1.524 174.645 176.117 0.088 0.000 1.063 22 I CA -1.516 59.826 61.300 0.071 0.000 1.351 22 I CB 0.316 38.363 38.000 0.077 0.000 1.410 22 I HN 0.261 nan 8.210 nan 0.000 0.505 23 P HA 0.063 nan 4.420 nan 0.000 0.269 23 P C -0.893 176.485 177.300 0.130 0.000 1.209 23 P CA -0.155 62.995 63.100 0.084 0.000 0.776 23 P CB 0.380 32.105 31.700 0.042 0.000 0.876 24 F N 1.904 121.839 119.950 -0.025 0.000 2.388 24 F HA 0.268 4.795 4.527 0.000 0.000 0.358 24 F C 1.305 177.076 175.800 -0.048 0.000 1.122 24 F CA -0.243 57.732 58.000 -0.043 0.000 1.056 24 F CB 1.024 39.990 39.000 -0.057 0.000 1.155 24 F HN 0.336 nan 8.300 nan 0.000 0.461 25 T N 2.955 117.272 114.554 -0.394 0.000 3.044 25 T HA 0.119 4.469 4.350 0.000 0.000 0.250 25 T C 0.624 175.140 174.700 -0.307 0.000 1.081 25 T CA -0.173 61.775 62.100 -0.254 0.000 1.040 25 T CB -0.244 68.509 68.868 -0.191 0.000 0.962 25 T HN 0.376 nan 8.240 nan 0.000 0.506 26 L N 3.047 123.946 121.223 -0.540 0.000 2.601 26 L HA 0.186 4.526 4.340 0.000 0.000 0.277 26 L C 0.569 177.304 176.870 -0.224 0.000 1.219 26 L CA -0.053 54.545 54.840 -0.403 0.000 0.915 26 L CB -0.099 41.686 42.059 -0.456 0.000 1.160 26 L HN 0.210 nan 8.230 nan 0.000 0.494 27 K N 5.110 125.373 120.400 -0.229 0.000 2.440 27 K HA 0.094 4.414 4.320 0.000 0.000 0.275 27 K C 1.067 177.592 176.600 -0.125 0.000 1.082 27 K CA 0.953 57.142 56.287 -0.163 0.000 1.135 27 K CB -0.326 32.068 32.500 -0.177 0.000 0.864 27 K HN 1.021 nan 8.250 nan 0.000 0.479 28 G N 3.140 111.896 108.800 -0.072 0.000 2.153 28 G HA2 -0.280 3.680 3.960 0.000 0.000 0.252 28 G HA3 -0.280 3.680 3.960 0.000 0.000 0.252 28 G C 0.284 175.174 174.900 -0.017 0.000 0.994 28 G CA 0.231 45.303 45.100 -0.047 0.000 0.698 28 G HN 0.686 nan 8.290 nan 0.000 0.521 29 C N 0.354 119.673 119.300 0.030 0.000 2.849 29 C HA 0.617 5.077 4.460 0.000 0.000 0.271 29 C C 2.068 177.162 174.990 0.173 0.000 1.519 29 C CA -0.038 59.038 59.018 0.096 0.000 1.783 29 C CB -0.129 27.719 27.740 0.180 0.000 2.869 29 C HN 0.775 nan 8.230 nan 0.000 0.527 30 G N 0.285 109.159 108.800 0.125 0.000 3.088 30 G HA2 0.387 4.348 3.960 0.000 0.000 0.212 30 G HA3 0.387 4.348 3.960 0.000 0.000 0.212 30 G C 0.799 175.721 174.900 0.037 0.000 1.173 30 G CA 0.862 46.044 45.100 0.137 0.000 0.779 30 G HN 0.628 nan 8.290 nan 0.000 0.540 31 A N 0.382 123.203 122.820 0.001 0.000 2.795 31 A HA 0.681 5.001 4.320 0.000 0.000 0.282 31 A C -0.145 177.416 177.584 -0.039 0.000 0.964 31 A CA -0.357 51.670 52.037 -0.018 0.000 1.045 31 A CB 0.096 19.091 19.000 -0.007 0.000 1.174 31 A HN 0.195 nan 8.150 nan 0.000 0.493 32 L N -0.428 120.746 121.223 -0.081 0.000 2.333 32 L HA 0.467 4.807 4.340 0.000 0.000 0.269 32 L C -0.010 176.795 176.870 -0.108 0.000 1.010 32 L CA -1.113 53.671 54.840 -0.092 0.000 0.818 32 L CB 1.544 43.535 42.059 -0.113 0.000 1.306 32 L HN 0.310 nan 8.230 nan 0.000 0.430 33 D N -0.086 120.280 120.400 -0.058 0.000 2.364 33 D HA -0.113 4.528 4.640 0.000 0.000 0.236 33 D C 0.570 176.860 176.300 -0.017 0.000 1.221 33 D CA 0.372 54.365 54.000 -0.010 0.000 0.891 33 D CB 0.797 41.612 40.800 0.025 0.000 1.190 33 D HN 0.409 nan 8.370 nan 0.000 0.449 34 W N 2.259 123.490 121.300 -0.115 0.000 2.317 34 W HA -0.160 4.500 4.660 0.000 0.000 0.318 34 W C 2.184 178.637 176.519 -0.109 0.000 1.227 34 W CA 2.165 59.435 57.345 -0.126 0.000 1.269 34 W CB -0.673 28.739 29.460 -0.080 0.000 1.155 34 W HN 0.573 nan 8.180 nan 0.000 0.484 35 G N 0.279 109.304 108.800 0.374 0.000 2.491 35 G HA2 -0.396 3.564 3.960 0.000 0.000 0.218 35 G HA3 -0.396 3.564 3.960 0.000 0.000 0.218 35 G C 1.479 176.368 174.900 -0.017 0.000 1.180 35 G CA 1.366 46.615 45.100 0.248 0.000 0.774 35 G HN 0.398 nan 8.290 nan 0.000 0.562 36 M N -0.035 119.537 119.600 -0.047 0.000 2.132 36 M HA -0.066 4.414 4.480 0.000 0.000 0.263 36 M C 2.777 178.978 176.300 -0.164 0.000 1.065 36 M CA 1.542 56.795 55.300 -0.079 0.000 1.122 36 M CB -0.126 32.439 32.600 -0.058 0.000 1.365 36 M HN 0.288 nan 8.290 nan 0.000 0.411 37 Q N -0.984 118.618 119.800 -0.331 0.000 2.124 37 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 37 Q C 2.169 177.921 176.000 -0.413 0.000 0.977 37 Q CA 1.803 57.282 55.803 -0.540 0.000 0.850 37 Q CB -0.272 27.790 28.738 -1.126 0.000 0.901 37 Q HN 0.574 nan 8.270 nan 0.000 0.429 38 S N 0.595 115.955 115.700 -0.567 0.000 2.348 38 S HA -0.164 4.306 4.470 0.000 0.000 0.221 38 S C 1.875 176.371 174.600 -0.174 0.000 1.033 38 S CA 1.097 58.993 58.200 -0.505 0.000 1.010 38 S CB 0.017 62.811 63.200 -0.676 0.000 0.891 38 S HN 0.292 nan 8.310 nan 0.000 0.442 39 R N 0.300 120.738 120.500 -0.102 0.000 2.081 39 R HA 0.015 4.356 4.340 0.000 0.000 0.235 39 R C 2.399 178.710 176.300 0.019 0.000 1.131 39 R CA 1.507 57.592 56.100 -0.025 0.000 0.960 39 R CB -0.570 29.724 30.300 -0.010 0.000 0.856 39 R HN 0.418 nan 8.270 nan 0.000 0.436 40 L N 0.208 121.464 121.223 0.055 0.000 2.131 40 L HA -0.141 4.199 4.340 0.000 0.000 0.210 40 L C 2.192 179.207 176.870 0.240 0.000 1.092 40 L CA 1.065 56.022 54.840 0.195 0.000 0.759 40 L CB -0.240 41.958 42.059 0.233 0.000 0.903 40 L HN 0.123 nan 8.230 nan 0.000 0.435 41 S N -0.716 115.081 115.700 0.162 0.000 2.481 41 S HA -0.053 4.417 4.470 0.000 0.000 0.231 41 S C 1.944 176.585 174.600 0.068 0.000 0.996 41 S CA 0.670 58.953 58.200 0.139 0.000 0.942 41 S CB -0.120 63.143 63.200 0.105 0.000 0.768 41 S HN 0.364 nan 8.310 nan 0.000 0.520 42 R N 0.331 120.850 120.500 0.031 0.000 2.153 42 R HA 0.152 4.493 4.340 0.000 0.000 0.218 42 R C 1.757 178.037 176.300 -0.033 0.000 1.072 42 R CA 0.858 56.957 56.100 -0.000 0.000 0.990 42 R CB -0.216 30.078 30.300 -0.010 0.000 0.889 42 R HN 0.418 nan 8.270 nan 0.000 0.452 43 I N -0.577 119.959 120.570 -0.057 0.000 2.364 43 I HA -0.065 4.105 4.170 0.000 0.000 0.241 43 I C 0.155 176.054 176.117 -0.364 0.000 1.082 43 I CA 0.587 61.734 61.300 -0.255 0.000 1.401 43 I CB 0.141 37.913 38.000 -0.380 0.000 1.126 43 I HN -0.110 nan 8.210 nan 0.000 0.429 44 F N 2.265 122.221 119.950 0.011 0.000 2.371 44 F HA 0.231 4.759 4.527 0.000 0.000 0.363 44 F C 0.640 176.441 175.800 0.001 0.000 1.122 44 F CA -0.886 57.116 58.000 0.004 0.000 1.129 44 F CB -0.145 38.839 39.000 -0.028 0.000 1.173 44 F HN -0.008 nan 8.300 nan 0.000 0.489 45 N N 5.888 124.687 118.700 0.165 0.000 2.315 45 N HA -0.067 4.673 4.740 0.000 0.000 0.270 45 N C -1.711 173.842 175.510 0.072 0.000 1.329 45 N CA -0.973 52.138 53.050 0.101 0.000 0.860 45 N CB 0.952 39.506 38.487 0.113 0.000 1.095 45 N HN 0.227 nan 8.380 nan 0.000 0.487 46 P HA -0.173 nan 4.420 nan 0.000 0.216 46 P C 1.055 178.334 177.300 -0.035 0.000 1.150 46 P CA 1.443 64.523 63.100 -0.034 0.000 0.843 46 P CB 0.339 32.030 31.700 -0.015 0.000 0.787 47 K N -0.646 119.754 120.400 -0.001 0.000 1.973 47 K HA -0.075 4.246 4.320 0.000 0.000 0.210 47 K C 2.162 178.769 176.600 0.012 0.000 1.045 47 K CA 2.334 58.624 56.287 0.005 0.000 0.937 47 K CB -1.790 30.722 32.500 0.019 0.000 0.721 47 K HN 0.297 nan 8.250 nan 0.000 0.438 48 T N -2.502 112.083 114.554 0.051 0.000 3.043 48 T HA 0.113 4.463 4.350 0.000 0.000 0.263 48 T C 1.447 176.162 174.700 0.025 0.000 1.094 48 T CA 1.058 63.194 62.100 0.059 0.000 1.127 48 T CB -0.059 68.903 68.868 0.157 0.000 0.905 48 T HN 0.432 nan 8.240 nan 0.000 0.490 49 G N 1.224 110.045 108.800 0.034 0.000 2.148 49 G HA2 -0.239 3.721 3.960 0.000 0.000 0.254 49 G HA3 -0.239 3.721 3.960 0.000 0.000 0.254 49 G C -0.057 174.907 174.900 0.108 0.000 0.981 49 G CA 0.571 45.677 45.100 0.009 0.000 0.670 49 G HN 0.738 nan 8.290 nan 0.000 0.528 50 K N -1.183 119.309 120.400 0.153 0.000 2.378 50 K HA 0.821 5.142 4.320 0.000 0.000 0.244 50 K C -0.658 176.011 176.600 0.116 0.000 1.039 50 K CA -0.433 55.927 56.287 0.121 0.000 0.863 50 K CB 2.182 34.587 32.500 -0.157 0.000 1.326 50 K HN 0.125 nan 8.250 nan 0.000 0.460 51 T N 0.006 114.537 114.554 -0.039 0.000 2.956 51 T HA 0.365 4.715 4.350 0.000 0.000 0.312 51 T C -1.789 172.856 174.700 -0.092 0.000 1.151 51 T CA -0.605 61.440 62.100 -0.091 0.000 1.024 51 T CB 1.274 69.904 68.868 -0.397 0.000 1.140 51 T HN 0.180 nan 8.240 nan 0.000 0.473 52 V N 5.960 125.888 119.914 0.025 0.000 2.311 52 V HA 0.509 4.629 4.120 0.000 0.000 0.275 52 V C 0.116 176.232 176.094 0.037 0.000 1.022 52 V CA -0.612 61.707 62.300 0.032 0.000 0.830 52 V CB 1.090 32.975 31.823 0.103 0.000 1.012 52 V HN 0.889 nan 8.190 nan 0.000 0.452 53 M N 5.662 125.271 119.600 0.016 0.000 2.205 53 M HA 0.545 5.025 4.480 0.000 0.000 0.344 53 M C -1.145 175.220 176.300 0.109 0.000 1.085 53 M CA -0.972 54.347 55.300 0.031 0.000 1.001 53 M CB 1.542 34.125 32.600 -0.029 0.000 1.626 53 M HN 0.586 nan 8.290 nan 0.000 0.442 54 L N 5.663 126.999 121.223 0.189 0.000 2.261 54 L HA 0.634 4.974 4.340 0.000 0.000 0.289 54 L C -0.773 176.356 176.870 0.433 0.000 1.059 54 L CA 0.132 55.165 54.840 0.321 0.000 0.816 54 L CB 0.730 43.024 42.059 0.391 0.000 1.191 54 L HN 0.727 nan 8.230 nan 0.000 0.431 55 A N 5.676 128.751 122.820 0.426 0.000 2.260 55 A HA 0.637 4.958 4.320 0.000 0.000 0.314 55 A C -0.511 177.488 177.584 0.691 0.000 1.257 55 A CA -0.474 51.782 52.037 0.364 0.000 0.871 55 A CB -0.118 19.016 19.000 0.224 0.000 1.166 55 A HN 0.815 nan 8.150 nan 0.000 0.522 56 F N 1.198 121.343 119.950 0.325 0.000 2.605 56 F HA 0.292 4.819 4.527 0.000 0.000 0.391 56 F C 0.306 176.271 175.800 0.276 0.000 1.429 56 F CA -0.842 57.369 58.000 0.351 0.000 1.138 56 F CB 0.481 39.574 39.000 0.155 0.000 1.198 56 F HN 0.419 nan 8.300 nan 0.000 0.516 57 D N -0.979 119.485 120.400 0.107 0.000 2.349 57 D HA -0.092 4.548 4.640 0.000 0.000 0.214 57 D C 1.334 177.796 176.300 0.269 0.000 1.063 57 D CA 0.263 54.319 54.000 0.094 0.000 0.847 57 D CB -0.769 40.035 40.800 0.005 0.000 0.933 57 D HN 0.531 nan 8.370 nan 0.000 0.513 58 H N 1.060 120.246 119.070 0.193 0.000 2.431 58 H HA -0.092 4.465 4.556 0.000 0.000 0.297 58 H C 2.117 177.349 175.328 -0.161 0.000 1.115 58 H CA 1.408 57.489 56.048 0.055 0.000 1.277 58 H CB -0.293 29.508 29.762 0.065 0.000 1.372 58 H HN 0.371 nan 8.280 nan 0.000 0.516 59 G N 1.243 110.100 108.800 0.096 0.000 2.498 59 G HA2 -0.288 3.672 3.960 0.000 0.000 0.219 59 G HA3 -0.288 3.672 3.960 0.000 0.000 0.219 59 G C 1.506 176.411 174.900 0.009 0.000 1.119 59 G CA 0.736 45.835 45.100 -0.002 0.000 0.766 59 G HN 0.666 nan 8.290 nan 0.000 0.552 60 Y N 0.611 120.952 120.300 0.069 0.000 2.403 60 Y HA 0.064 4.614 4.550 0.000 0.000 0.291 60 Y C 1.724 177.762 175.900 0.231 0.000 1.143 60 Y CA 1.026 59.209 58.100 0.138 0.000 1.257 60 Y CB -0.478 38.078 38.460 0.159 0.000 0.984 60 Y HN 0.301 nan 8.280 nan 0.000 0.550 61 F N -1.774 117.916 119.950 -0.433 0.000 2.915 61 F HA 0.433 4.961 4.527 0.000 0.000 0.347 61 F C 1.115 176.818 175.800 -0.161 0.000 1.104 61 F CA -0.497 57.332 58.000 -0.285 0.000 1.126 61 F CB -0.097 38.650 39.000 -0.422 0.000 1.145 61 F HN -0.044 nan 8.300 nan 0.000 0.541 62 Q N 1.465 120.833 119.800 -0.720 0.000 2.280 62 Q HA 0.431 4.771 4.340 0.000 0.000 0.228 62 Q C 1.237 177.102 176.000 -0.225 0.000 0.857 62 Q CA 0.238 55.726 55.803 -0.524 0.000 0.939 62 Q CB 1.266 29.619 28.738 -0.642 0.000 1.114 62 Q HN 0.584 nan 8.270 nan 0.000 0.514 63 G N 2.222 110.934 108.800 -0.148 0.000 2.598 63 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 63 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 63 G C -2.527 172.335 174.900 -0.063 0.000 1.302 63 G CA -0.768 44.291 45.100 -0.067 0.000 0.903 63 G HN 0.108 nan 8.290 nan 0.000 0.575 64 P HA 0.341 nan 4.420 nan 0.000 0.256 64 P C 0.373 177.641 177.300 -0.053 0.000 1.688 64 P CA 0.483 63.557 63.100 -0.042 0.000 1.162 64 P CB 0.467 32.149 31.700 -0.030 0.000 1.870 65 T N 2.193 116.706 114.554 -0.068 0.000 2.900 65 T HA 0.085 4.435 4.350 0.000 0.000 0.307 65 T C 0.294 174.965 174.700 -0.048 0.000 1.065 65 T CA 0.055 62.119 62.100 -0.061 0.000 1.105 65 T CB -0.077 68.751 68.868 -0.067 0.000 0.979 65 T HN 0.159 nan 8.240 nan 0.000 0.544 66 T N 3.722 118.270 114.554 -0.010 0.000 2.871 66 T HA 0.392 4.743 4.350 0.000 0.000 0.296 66 T C 1.457 176.189 174.700 0.053 0.000 0.998 66 T CA 0.917 63.026 62.100 0.014 0.000 1.162 66 T CB -0.036 68.851 68.868 0.032 0.000 0.947 66 T HN 1.110 nan 8.240 nan 0.000 0.536 67 G N 2.778 111.585 108.800 0.011 0.000 2.234 67 G HA2 -0.213 3.747 3.960 0.000 0.000 0.235 67 G HA3 -0.213 3.747 3.960 0.000 0.000 0.235 67 G C 0.523 175.274 174.900 -0.249 0.000 0.997 67 G CA -0.041 45.069 45.100 0.016 0.000 0.623 67 G HN 0.661 nan 8.290 nan 0.000 0.514 68 L N 0.505 121.557 121.223 -0.285 0.000 3.066 68 L HA 0.370 4.711 4.340 0.000 0.000 0.265 68 L C 1.790 178.572 176.870 -0.146 0.000 1.232 68 L CA -0.048 54.603 54.840 -0.315 0.000 1.031 68 L CB 0.576 42.417 42.059 -0.364 0.000 1.379 68 L HN 0.101 nan 8.230 nan 0.000 0.563 69 E N 0.734 120.871 120.200 -0.105 0.000 2.051 69 E HA -0.051 4.299 4.350 0.000 0.000 0.192 69 E C 0.587 177.154 176.600 -0.054 0.000 0.991 69 E CA 1.061 57.424 56.400 -0.062 0.000 0.799 69 E CB 0.172 29.844 29.700 -0.046 0.000 0.748 69 E HN 0.116 nan 8.360 nan 0.000 0.449 70 R N 0.940 121.398 120.500 -0.071 0.000 2.564 70 R HA 0.209 4.549 4.340 0.000 0.000 0.282 70 R C 0.474 176.721 176.300 -0.088 0.000 1.573 70 R CA -0.194 55.870 56.100 -0.060 0.000 1.588 70 R CB 0.353 30.622 30.300 -0.052 0.000 1.154 70 R HN 0.127 nan 8.270 nan 0.000 0.606 71 I N 1.341 121.866 120.570 -0.074 0.000 2.248 71 I HA -0.325 3.845 4.170 0.000 0.000 0.248 71 I C 1.832 177.888 176.117 -0.102 0.000 1.107 71 I CA 1.730 62.970 61.300 -0.100 0.000 1.373 71 I CB -0.556 37.461 38.000 0.028 0.000 1.055 71 I HN 0.427 nan 8.210 nan 0.000 0.418 72 D N 0.380 120.756 120.400 -0.040 0.000 2.264 72 D HA -0.147 4.493 4.640 0.000 0.000 0.208 72 D C 1.993 178.251 176.300 -0.071 0.000 0.966 72 D CA 1.077 55.063 54.000 -0.024 0.000 0.864 72 D CB -0.149 40.655 40.800 0.007 0.000 0.933 72 D HN 0.401 nan 8.370 nan 0.000 0.499 73 I N -0.187 120.328 120.570 -0.093 0.000 3.132 73 I HA -0.034 4.136 4.170 0.000 0.000 0.255 73 I C 1.695 177.731 176.117 -0.135 0.000 1.118 73 I CA 0.022 61.265 61.300 -0.096 0.000 1.463 73 I CB 0.040 37.999 38.000 -0.067 0.000 1.356 73 I HN -0.194 nan 8.210 nan 0.000 0.463 74 N N 1.084 119.698 118.700 -0.143 0.000 2.250 74 N HA -0.014 4.726 4.740 0.000 0.000 0.181 74 N C 1.667 177.040 175.510 -0.228 0.000 1.017 74 N CA 1.262 54.222 53.050 -0.150 0.000 0.866 74 N CB 0.041 38.457 38.487 -0.118 0.000 0.985 74 N HN 0.195 nan 8.380 nan 0.000 0.429 75 I N 0.651 121.018 120.570 -0.337 0.000 2.852 75 I HA 0.129 4.299 4.170 0.000 0.000 0.264 75 I C 2.164 177.705 176.117 -0.960 0.000 1.179 75 I CA 0.173 61.149 61.300 -0.541 0.000 1.480 75 I CB -1.530 36.088 38.000 -0.636 0.000 1.111 75 I HN -0.056 nan 8.210 nan 0.000 0.441 76 A N 2.597 124.931 122.820 -0.810 0.000 1.884 76 A HA -0.162 4.158 4.320 0.000 0.000 0.219 76 A C -0.058 177.048 177.584 -0.797 0.000 1.197 76 A CA 2.085 53.546 52.037 -0.961 0.000 0.637 76 A CB -2.208 16.601 19.000 -0.320 0.000 0.827 76 A HN 0.299 nan 8.150 nan 0.000 0.450 77 P HA -0.025 nan 4.420 nan 0.000 0.231 77 P C 0.947 178.185 177.300 -0.103 0.000 1.158 77 P CA 0.679 63.666 63.100 -0.189 0.000 0.763 77 P CB -0.075 31.562 31.700 -0.105 0.000 0.805 78 L N -3.476 117.595 121.223 -0.253 0.000 2.416 78 L HA 0.052 4.392 4.340 0.000 0.000 0.216 78 L C 1.895 178.821 176.870 0.094 0.000 1.098 78 L CA 0.281 55.111 54.840 -0.016 0.000 0.840 78 L CB -0.711 41.309 42.059 -0.065 0.000 0.981 78 L HN -0.113 nan 8.230 nan 0.000 0.462 79 F N 1.767 121.733 119.950 0.027 0.000 2.043 79 F HA -0.297 4.230 4.527 0.000 0.000 0.297 79 F C 2.628 178.430 175.800 0.002 0.000 1.121 79 F CA 1.693 59.706 58.000 0.023 0.000 1.199 79 F CB -1.215 37.788 39.000 0.004 0.000 0.968 79 F HN 0.273 nan 8.300 nan 0.000 0.478 80 E N -0.647 119.622 120.200 0.115 0.000 2.219 80 E HA -0.251 4.099 4.350 0.000 0.000 0.198 80 E C 1.349 177.843 176.600 -0.176 0.000 0.998 80 E CA 1.903 58.251 56.400 -0.086 0.000 0.818 80 E CB -0.861 28.696 29.700 -0.239 0.000 0.741 80 E HN 0.546 nan 8.360 nan 0.000 0.477 81 H N 0.527 119.653 119.070 0.093 0.000 2.533 81 H HA 0.419 4.975 4.556 0.000 0.000 0.271 81 H C 0.252 175.639 175.328 0.098 0.000 1.000 81 H CA 0.554 56.651 56.048 0.081 0.000 1.149 81 H CB 0.204 30.007 29.762 0.068 0.000 1.375 81 H HN 0.237 nan 8.280 nan 0.000 0.582 82 A N 0.510 123.439 122.820 0.181 0.000 2.340 82 A HA 0.275 4.595 4.320 0.000 0.000 0.331 82 A C 0.378 178.026 177.584 0.107 0.000 1.140 82 A CA -0.702 51.435 52.037 0.167 0.000 0.801 82 A CB 1.330 20.460 19.000 0.216 0.000 1.234 82 A HN -0.026 nan 8.150 nan 0.000 0.469 83 D N -0.169 120.284 120.400 0.088 0.000 2.103 83 D HA 0.054 4.694 4.640 0.000 0.000 0.199 83 D C 0.622 176.931 176.300 0.015 0.000 0.978 83 D CA 2.154 56.179 54.000 0.041 0.000 0.829 83 D CB 0.176 41.004 40.800 0.047 0.000 0.981 83 D HN 0.430 nan 8.370 nan 0.000 0.464 84 V N -0.041 119.885 119.914 0.021 0.000 3.012 84 V HA 0.403 4.523 4.120 0.000 0.000 0.307 84 V C -1.718 174.407 176.094 0.051 0.000 1.166 84 V CA -0.907 61.391 62.300 -0.003 0.000 0.974 84 V CB 2.051 33.829 31.823 -0.075 0.000 1.040 84 V HN -0.075 nan 8.190 nan 0.000 0.428 85 L N 5.761 127.007 121.223 0.038 0.000 2.322 85 L HA 0.674 5.014 4.340 0.000 0.000 0.279 85 L C -0.261 176.573 176.870 -0.060 0.000 1.036 85 L CA -0.535 54.366 54.840 0.102 0.000 0.807 85 L CB 1.738 43.850 42.059 0.088 0.000 1.226 85 L HN 0.800 nan 8.230 nan 0.000 0.433 86 M N 4.751 124.257 119.600 -0.157 0.000 2.253 86 M HA 0.654 5.134 4.480 0.000 0.000 0.314 86 M C -0.869 175.054 176.300 -0.628 0.000 1.019 86 M CA -0.124 55.004 55.300 -0.287 0.000 0.932 86 M CB 1.374 33.883 32.600 -0.152 0.000 1.606 86 M HN 0.921 nan 8.290 nan 0.000 0.430 87 C N 0.233 119.229 119.300 -0.506 0.000 3.233 87 C HA 0.800 5.260 4.460 0.000 0.000 0.358 87 C C 0.165 175.001 174.990 -0.257 0.000 1.461 87 C CA -0.182 58.519 59.018 -0.529 0.000 1.180 87 C CB 1.046 28.216 27.740 -0.950 0.000 1.604 87 C HN 1.024 nan 8.230 nan 0.000 0.437 88 T N -1.095 113.368 114.554 -0.152 0.000 2.849 88 T HA 0.420 4.771 4.350 0.000 0.000 0.284 88 T C 1.167 175.830 174.700 -0.062 0.000 1.004 88 T CA 0.177 62.227 62.100 -0.085 0.000 1.021 88 T CB 0.747 69.609 68.868 -0.010 0.000 1.013 88 T HN 1.196 nan 8.240 nan 0.000 0.527 89 R N 0.417 120.888 120.500 -0.048 0.000 2.189 89 R HA 0.068 4.408 4.340 0.000 0.000 0.223 89 R C 2.162 178.459 176.300 -0.005 0.000 1.092 89 R CA 1.254 57.336 56.100 -0.031 0.000 0.989 89 R CB -1.131 29.151 30.300 -0.029 0.000 0.876 89 R HN 0.710 nan 8.270 nan 0.000 0.457 90 G N 2.041 110.847 108.800 0.010 0.000 2.434 90 G HA2 -0.142 3.818 3.960 0.000 0.000 0.214 90 G HA3 -0.142 3.818 3.960 0.000 0.000 0.214 90 G C 1.451 176.377 174.900 0.043 0.000 1.202 90 G CA 0.566 45.684 45.100 0.029 0.000 0.788 90 G HN 0.125 nan 8.290 nan 0.000 0.539 91 I N 0.597 121.202 120.570 0.059 0.000 2.226 91 I HA -0.087 4.083 4.170 0.000 0.000 0.245 91 I C 2.715 178.889 176.117 0.094 0.000 1.100 91 I CA 0.710 62.071 61.300 0.102 0.000 1.374 91 I CB -1.088 37.008 38.000 0.160 0.000 1.057 91 I HN 0.110 nan 8.210 nan 0.000 0.413 92 L N 1.132 122.382 121.223 0.045 0.000 1.978 92 L HA -0.238 4.102 4.340 0.000 0.000 0.218 92 L C 2.774 179.656 176.870 0.020 0.000 1.075 92 L CA 1.994 56.844 54.840 0.016 0.000 0.767 92 L CB -0.616 41.424 42.059 -0.031 0.000 0.890 92 L HN 0.139 nan 8.230 nan 0.000 0.434 93 R N -1.010 119.500 120.500 0.017 0.000 2.092 93 R HA -0.102 4.238 4.340 0.000 0.000 0.231 93 R C 2.329 178.647 176.300 0.030 0.000 1.119 93 R CA 1.500 57.610 56.100 0.017 0.000 0.970 93 R CB -0.395 29.912 30.300 0.012 0.000 0.864 93 R HN 0.665 nan 8.270 nan 0.000 0.440 94 S N -0.146 115.579 115.700 0.043 0.000 2.388 94 S HA -0.049 4.421 4.470 0.000 0.000 0.223 94 S C 1.859 176.494 174.600 0.058 0.000 1.034 94 S CA 0.898 59.125 58.200 0.046 0.000 0.963 94 S CB 0.133 63.362 63.200 0.048 0.000 0.827 94 S HN 0.244 nan 8.310 nan 0.000 0.481 95 V N -1.999 117.966 119.914 0.084 0.000 3.382 95 V HA 0.531 4.652 4.120 0.000 0.000 0.296 95 V C -0.058 176.131 176.094 0.157 0.000 1.529 95 V CA -0.531 61.834 62.300 0.107 0.000 1.048 95 V CB 0.263 32.152 31.823 0.111 0.000 0.878 95 V HN 0.227 nan 8.190 nan 0.000 0.442 96 V N 4.068 124.057 119.914 0.126 0.000 2.368 96 V HA 0.436 4.556 4.120 0.000 0.000 0.266 96 V C -2.250 173.862 176.094 0.030 0.000 1.045 96 V CA -1.416 60.923 62.300 0.064 0.000 0.899 96 V CB 0.857 32.631 31.823 -0.083 0.000 1.006 96 V HN 0.358 nan 8.190 nan 0.000 0.470 97 P HA 0.214 nan 4.420 nan 0.000 0.271 97 P C -2.123 175.182 177.300 0.008 0.000 1.220 97 P CA -1.431 61.698 63.100 0.048 0.000 0.768 97 P CB 0.372 32.119 31.700 0.079 0.000 0.848 98 P HA -0.158 nan 4.420 nan 0.000 0.219 98 P C 1.058 178.355 177.300 -0.005 0.000 1.146 98 P CA 1.354 64.448 63.100 -0.010 0.000 0.808 98 P CB -0.242 31.456 31.700 -0.003 0.000 0.779 99 A N -1.103 121.723 122.820 0.010 0.000 2.248 99 A HA -0.075 4.245 4.320 0.000 0.000 0.210 99 A C 1.914 179.509 177.584 0.018 0.000 1.174 99 A CA 1.328 53.374 52.037 0.014 0.000 0.750 99 A CB -1.592 17.421 19.000 0.021 0.000 0.780 99 A HN 0.139 nan 8.150 nan 0.000 0.478 100 T N 0.584 115.147 114.554 0.016 0.000 2.977 100 T HA -0.114 4.236 4.350 0.000 0.000 0.271 100 T C 1.026 175.729 174.700 0.005 0.000 1.105 100 T CA 1.015 63.131 62.100 0.026 0.000 1.116 100 T CB -0.462 68.392 68.868 -0.024 0.000 0.878 100 T HN 0.665 nan 8.240 nan 0.000 0.509 101 N N 1.178 119.873 118.700 -0.008 0.000 2.707 101 N HA -0.176 4.564 4.740 0.000 0.000 0.253 101 N C -0.467 175.037 175.510 -0.010 0.000 0.998 101 N CA 0.489 53.534 53.050 -0.007 0.000 0.751 101 N CB -0.637 37.851 38.487 0.002 0.000 0.920 101 N HN 0.280 nan 8.380 nan 0.000 0.539 102 R N 0.170 120.654 120.500 -0.026 0.000 2.686 102 R HA 0.618 4.958 4.340 0.000 0.000 0.286 102 R C -2.432 173.846 176.300 -0.037 0.000 0.969 102 R CA -1.946 54.141 56.100 -0.022 0.000 0.898 102 R CB 1.033 31.323 30.300 -0.016 0.000 1.183 102 R HN -0.012 nan 8.270 nan 0.000 0.456 103 P HA 0.087 nan 4.420 nan 0.000 0.268 103 P C -0.905 176.363 177.300 -0.053 0.000 1.205 103 P CA -0.362 62.714 63.100 -0.039 0.000 0.771 103 P CB 0.687 32.362 31.700 -0.040 0.000 0.858 104 V N 0.732 120.609 119.914 -0.062 0.000 2.815 104 V HA 0.669 4.789 4.120 0.000 0.000 0.314 104 V C -0.584 175.460 176.094 -0.083 0.000 1.064 104 V CA -0.958 61.294 62.300 -0.081 0.000 0.952 104 V CB 2.265 34.032 31.823 -0.094 0.000 1.020 104 V HN 0.197 nan 8.190 nan 0.000 0.439 105 V N 4.890 124.743 119.914 -0.102 0.000 2.407 105 V HA 0.427 4.548 4.120 0.000 0.000 0.291 105 V C -0.062 175.958 176.094 -0.123 0.000 1.018 105 V CA -0.407 61.833 62.300 -0.100 0.000 0.842 105 V CB 1.341 33.106 31.823 -0.097 0.000 0.996 105 V HN 0.818 nan 8.190 nan 0.000 0.426 106 L N 4.593 125.750 121.223 -0.110 0.000 2.290 106 L HA 0.490 4.830 4.340 0.000 0.000 0.284 106 L C 0.672 177.458 176.870 -0.141 0.000 1.078 106 L CA -0.573 54.193 54.840 -0.124 0.000 0.815 106 L CB 0.965 42.966 42.059 -0.096 0.000 1.162 106 L HN 0.605 nan 8.230 nan 0.000 0.435 107 R N 3.675 124.070 120.500 -0.176 0.000 2.446 107 R HA 0.155 4.495 4.340 0.000 0.000 0.314 107 R C 0.090 176.261 176.300 -0.215 0.000 1.003 107 R CA 0.423 56.382 56.100 -0.234 0.000 1.018 107 R CB 0.601 30.715 30.300 -0.309 0.000 0.945 107 R HN 0.667 nan 8.270 nan 0.000 0.419 108 A N 3.412 126.112 122.820 -0.199 0.000 2.594 108 A HA 0.291 4.611 4.320 0.000 0.000 0.287 108 A C -0.496 176.998 177.584 -0.151 0.000 1.227 108 A CA 0.113 52.062 52.037 -0.147 0.000 0.952 108 A CB -0.155 18.784 19.000 -0.102 0.000 1.161 108 A HN 0.782 nan 8.150 nan 0.000 0.524 109 S N -1.931 113.626 115.700 -0.238 0.000 2.632 109 S HA 0.952 5.422 4.470 0.000 0.000 0.289 109 S C -0.004 174.468 174.600 -0.213 0.000 1.115 109 S CA -0.176 57.919 58.200 -0.176 0.000 0.889 109 S CB 1.897 65.025 63.200 -0.120 0.000 1.116 109 S HN 1.591 nan 8.310 nan 0.000 0.486 110 G N -0.501 108.297 108.800 -0.004 0.000 2.399 110 G HA2 0.617 4.577 3.960 0.000 0.000 0.256 110 G HA3 0.617 4.577 3.960 0.000 0.000 0.256 110 G C 0.035 175.013 174.900 0.130 0.000 1.236 110 G CA 0.365 45.575 45.100 0.182 0.000 0.914 110 G HN 2.163 nan 8.290 nan 0.000 0.482 111 A N -1.088 121.814 122.820 0.137 0.000 3.168 111 A HA -0.073 4.247 4.320 0.000 0.000 0.249 111 A C 0.454 178.062 177.584 0.039 0.000 1.280 111 A CA 1.963 54.039 52.037 0.065 0.000 1.128 111 A CB -2.489 16.521 19.000 0.017 0.000 1.160 111 A HN 2.495 nan 8.150 nan 0.000 0.900 112 N N 0.080 118.829 118.700 0.081 0.000 2.457 112 N HA 0.826 5.566 4.740 0.000 0.000 0.290 112 N C -0.368 175.208 175.510 0.110 0.000 1.232 112 N CA 0.167 53.233 53.050 0.027 0.000 0.852 112 N CB 1.638 40.088 38.487 -0.061 0.000 1.313 112 N HN 1.287 nan 8.380 nan 0.000 0.522 113 S N -1.878 113.883 115.700 0.103 0.000 2.625 113 S HA 0.364 4.834 4.470 0.000 0.000 0.271 113 S C 0.850 175.567 174.600 0.195 0.000 1.161 113 S CA -0.844 57.464 58.200 0.179 0.000 0.820 113 S CB 0.147 63.406 63.200 0.099 0.000 1.137 113 S HN 0.637 nan 8.310 nan 0.000 0.470 114 I N -0.809 119.875 120.570 0.191 0.000 3.176 114 I HA 0.183 4.353 4.170 0.000 0.000 0.275 114 I C 1.105 177.270 176.117 0.080 0.000 1.298 114 I CA 0.689 62.078 61.300 0.149 0.000 1.445 114 I CB -0.590 37.461 38.000 0.085 0.000 1.075 114 I HN 0.511 nan 8.210 nan 0.000 0.482 115 L N 1.076 122.336 121.223 0.061 0.000 2.591 115 L HA 0.376 4.716 4.340 0.000 0.000 0.228 115 L C 1.184 178.075 176.870 0.035 0.000 1.133 115 L CA 0.113 54.977 54.840 0.040 0.000 0.880 115 L CB -0.290 41.788 42.059 0.031 0.000 1.033 115 L HN 0.450 nan 8.230 nan 0.000 0.450 116 A N -0.435 122.406 122.820 0.036 0.000 2.681 116 A HA 0.482 4.803 4.320 0.000 0.000 0.278 116 A C -0.918 176.672 177.584 0.010 0.000 1.272 116 A CA -0.447 51.603 52.037 0.022 0.000 0.750 116 A CB 0.664 19.671 19.000 0.012 0.000 1.351 116 A HN 0.007 nan 8.150 nan 0.000 0.514 117 E N -0.102 120.100 120.200 0.004 0.000 2.351 117 E HA 0.213 4.563 4.350 0.000 0.000 0.266 117 E C 0.537 177.084 176.600 -0.088 0.000 1.031 117 E CA -0.149 56.251 56.400 0.000 0.000 0.911 117 E CB 0.650 30.413 29.700 0.104 0.000 0.986 117 E HN 0.587 nan 8.360 nan 0.000 0.446 118 L N 4.009 125.158 121.223 -0.123 0.000 2.083 118 L HA -0.123 4.217 4.340 0.000 0.000 0.209 118 L C 1.766 178.317 176.870 -0.532 0.000 1.083 118 L CA 2.299 56.991 54.840 -0.247 0.000 0.752 118 L CB -0.455 41.500 42.059 -0.173 0.000 0.899 118 L HN 0.677 nan 8.230 nan 0.000 0.433 119 S N -1.366 113.964 115.700 -0.617 0.000 2.603 119 S HA 0.003 4.473 4.470 0.000 0.000 0.220 119 S C 1.072 175.407 174.600 -0.442 0.000 0.967 119 S CA 0.052 57.614 58.200 -1.065 0.000 0.920 119 S CB -0.962 61.835 63.200 -0.672 0.000 0.773 119 S HN 0.502 nan 8.310 nan 0.000 0.529 120 N N 2.935 121.393 118.700 -0.402 0.000 3.124 120 N HA 0.166 4.906 4.740 0.000 0.000 0.284 120 N C -0.827 174.497 175.510 -0.310 0.000 1.209 120 N CA -0.012 52.665 53.050 -0.622 0.000 1.149 120 N CB -0.194 37.812 38.487 -0.802 0.000 1.434 120 N HN 0.539 nan 8.380 nan 0.000 0.529 121 E N 0.156 120.271 120.200 -0.142 0.000 2.202 121 E HA 0.671 5.021 4.350 0.000 0.000 0.272 121 E C -0.805 175.786 176.600 -0.016 0.000 0.951 121 E CA -0.961 55.433 56.400 -0.010 0.000 0.813 121 E CB 1.657 31.434 29.700 0.129 0.000 1.151 121 E HN 0.450 nan 8.360 nan 0.000 0.398 122 A N 1.747 124.562 122.820 -0.008 0.000 2.387 122 A HA 0.526 4.847 4.320 0.000 0.000 0.303 122 A C -0.530 177.047 177.584 -0.012 0.000 1.145 122 A CA -0.688 51.343 52.037 -0.010 0.000 0.801 122 A CB 1.045 20.036 19.000 -0.015 0.000 1.342 122 A HN 0.392 nan 8.150 nan 0.000 0.440 123 V N 0.825 120.729 119.914 -0.017 0.000 2.585 123 V HA 0.295 4.415 4.120 0.000 0.000 0.296 123 V C 1.280 177.356 176.094 -0.030 0.000 1.035 123 V CA 1.093 63.376 62.300 -0.029 0.000 1.084 123 V CB 0.873 32.680 31.823 -0.027 0.000 0.953 123 V HN 1.136 nan 8.190 nan 0.000 0.483 124 A N 5.511 128.303 122.820 -0.047 0.000 2.343 124 A HA 0.594 4.914 4.320 0.000 0.000 0.223 124 A C 0.163 177.725 177.584 -0.037 0.000 1.214 124 A CA 0.234 52.248 52.037 -0.040 0.000 0.900 124 A CB 0.052 19.016 19.000 -0.060 0.000 0.942 124 A HN 0.950 nan 8.150 nan 0.000 0.507 125 L N -2.880 118.318 121.223 -0.042 0.000 2.545 125 L HA 0.653 4.993 4.340 0.000 0.000 0.258 125 L C -0.310 176.541 176.870 -0.030 0.000 0.942 125 L CA -0.721 54.099 54.840 -0.034 0.000 0.855 125 L CB 0.923 42.958 42.059 -0.040 0.000 1.374 125 L HN 0.092 nan 8.230 nan 0.000 0.411 126 S N 1.787 117.474 115.700 -0.022 0.000 2.572 126 S HA 0.273 4.743 4.470 0.000 0.000 0.279 126 S C 1.108 175.695 174.600 -0.021 0.000 1.341 126 S CA 0.026 58.214 58.200 -0.019 0.000 1.043 126 S CB 0.741 63.933 63.200 -0.013 0.000 0.887 126 S HN 0.929 nan 8.310 nan 0.000 0.516 127 M N 1.581 121.169 119.600 -0.019 0.000 2.149 127 M HA -0.091 4.389 4.480 0.000 0.000 0.261 127 M C 1.470 177.761 176.300 -0.015 0.000 1.064 127 M CA 2.018 57.307 55.300 -0.019 0.000 1.102 127 M CB -1.295 31.296 32.600 -0.016 0.000 1.369 127 M HN 0.975 nan 8.290 nan 0.000 0.408 128 D N -0.232 120.160 120.400 -0.012 0.000 2.127 128 D HA -0.255 4.385 4.640 0.000 0.000 0.190 128 D C 1.612 177.906 176.300 -0.011 0.000 1.000 128 D CA 2.109 56.103 54.000 -0.010 0.000 0.839 128 D CB -0.366 40.429 40.800 -0.008 0.000 0.955 128 D HN 0.509 nan 8.370 nan 0.000 0.446 129 D N -1.256 119.136 120.400 -0.013 0.000 2.219 129 D HA 0.028 4.668 4.640 0.000 0.000 0.205 129 D C 1.849 178.138 176.300 -0.019 0.000 0.970 129 D CA 1.153 55.144 54.000 -0.015 0.000 0.851 129 D CB -0.281 40.510 40.800 -0.015 0.000 0.943 129 D HN 0.298 nan 8.370 nan 0.000 0.488 130 A N -0.294 122.512 122.820 -0.022 0.000 1.898 130 A HA -0.097 4.223 4.320 0.000 0.000 0.216 130 A C 2.443 180.015 177.584 -0.020 0.000 1.181 130 A CA 1.245 53.265 52.037 -0.027 0.000 0.620 130 A CB -0.699 18.283 19.000 -0.031 0.000 0.819 130 A HN 0.173 nan 8.150 nan 0.000 0.442 131 V N 0.047 119.953 119.914 -0.014 0.000 2.343 131 V HA -0.251 3.869 4.120 0.000 0.000 0.247 131 V C 2.615 178.705 176.094 -0.007 0.000 1.051 131 V CA 2.224 64.520 62.300 -0.008 0.000 1.036 131 V CB -0.802 31.019 31.823 -0.004 0.000 0.654 131 V HN 0.655 nan 8.190 nan 0.000 0.451 132 R N -0.288 120.207 120.500 -0.009 0.000 2.139 132 R HA -0.133 4.207 4.340 0.000 0.000 0.243 132 R C 1.889 178.184 176.300 -0.009 0.000 1.145 132 R CA 1.501 57.596 56.100 -0.008 0.000 0.976 132 R CB -0.172 30.123 30.300 -0.008 0.000 0.866 132 R HN 0.453 nan 8.270 nan 0.000 0.449 133 L N 0.557 121.771 121.223 -0.014 0.000 2.611 133 L HA 0.070 4.410 4.340 0.000 0.000 0.229 133 L C 0.233 177.091 176.870 -0.020 0.000 1.137 133 L CA -0.119 54.709 54.840 -0.019 0.000 0.901 133 L CB -0.047 41.996 42.059 -0.027 0.000 1.098 133 L HN 0.312 nan 8.230 nan 0.000 0.456 134 N N 0.117 118.809 118.700 -0.014 0.000 2.735 134 N HA -0.186 4.554 4.740 0.000 0.000 0.248 134 N C -0.085 175.415 175.510 -0.017 0.000 1.083 134 N CA 0.601 53.645 53.050 -0.010 0.000 0.703 134 N CB -1.069 37.414 38.487 -0.007 0.000 1.005 134 N HN 0.173 nan 8.380 nan 0.000 0.550 135 S N -0.723 114.963 115.700 -0.023 0.000 2.576 135 S HA 0.078 4.548 4.470 0.000 0.000 0.272 135 S C 1.497 176.083 174.600 -0.024 0.000 1.352 135 S CA 0.000 58.181 58.200 -0.032 0.000 1.021 135 S CB 0.937 64.114 63.200 -0.038 0.000 0.887 135 S HN 0.484 nan 8.310 nan 0.000 0.542 136 C N 1.546 120.827 119.300 -0.031 0.000 2.590 136 C HA 0.591 5.052 4.460 0.000 0.000 0.272 136 C C 1.148 176.126 174.990 -0.020 0.000 1.338 136 C CA 0.241 59.245 59.018 -0.024 0.000 1.746 136 C CB -1.397 26.324 27.740 -0.033 0.000 2.020 136 C HN 0.887 nan 8.230 nan 0.000 0.531 137 A N -0.294 122.507 122.820 -0.032 0.000 2.601 137 A HA 0.637 4.957 4.320 0.000 0.000 0.291 137 A C -1.161 176.396 177.584 -0.046 0.000 1.075 137 A CA -0.171 51.849 52.037 -0.029 0.000 0.671 137 A CB 0.569 19.557 19.000 -0.020 0.000 1.277 137 A HN 0.597 nan 8.150 nan 0.000 0.417 138 V N -1.927 117.960 119.914 -0.045 0.000 2.715 138 V HA 1.000 5.121 4.120 0.000 0.000 0.310 138 V C 0.044 176.099 176.094 -0.066 0.000 1.054 138 V CA -0.245 62.018 62.300 -0.061 0.000 0.928 138 V CB 1.170 32.960 31.823 -0.054 0.000 1.007 138 V HN 2.312 nan 8.190 nan 0.000 0.437 139 A N 2.584 125.350 122.820 -0.090 0.000 2.386 139 A HA 1.069 5.389 4.320 0.000 0.000 0.311 139 A C -0.209 177.304 177.584 -0.117 0.000 1.068 139 A CA -0.175 51.805 52.037 -0.095 0.000 0.743 139 A CB 1.711 20.649 19.000 -0.103 0.000 1.258 139 A HN 2.436 nan 8.150 nan 0.000 0.429 140 A N 1.259 124.017 122.820 -0.103 0.000 2.587 140 A HA 0.728 5.048 4.320 0.000 0.000 0.293 140 A C -1.196 176.324 177.584 -0.107 0.000 1.087 140 A CA -0.628 51.344 52.037 -0.108 0.000 0.692 140 A CB 1.182 20.134 19.000 -0.081 0.000 1.291 140 A HN 0.714 nan 8.150 nan 0.000 0.407 141 Q N 0.292 120.022 119.800 -0.117 0.000 2.259 141 Q HA 0.452 4.792 4.340 0.000 0.000 0.249 141 Q C -0.658 175.194 176.000 -0.247 0.000 0.914 141 Q CA -0.345 55.316 55.803 -0.237 0.000 0.904 141 Q CB 1.986 30.496 28.738 -0.379 0.000 1.213 141 Q HN 0.731 nan 8.270 nan 0.000 0.428 142 V N 3.574 123.313 119.914 -0.291 0.000 2.495 142 V HA 0.360 4.480 4.120 0.000 0.000 0.298 142 V C -1.573 174.378 176.094 -0.237 0.000 1.031 142 V CA -0.498 61.702 62.300 -0.167 0.000 0.871 142 V CB 0.947 32.729 31.823 -0.068 0.000 0.988 142 V HN 0.703 nan 8.190 nan 0.000 0.432 143 Y N 6.861 127.219 120.300 0.096 0.000 2.726 143 Y HA 0.482 5.032 4.550 0.000 0.000 0.367 143 Y C 0.443 176.424 175.900 0.135 0.000 1.038 143 Y CA -1.016 57.162 58.100 0.129 0.000 1.174 143 Y CB 0.436 38.965 38.460 0.115 0.000 1.265 143 Y HN 0.397 nan 8.280 nan 0.000 0.622 144 I N 1.379 122.090 120.570 0.234 0.000 2.683 144 I HA 0.067 4.237 4.170 0.000 0.000 0.286 144 I C 1.406 177.692 176.117 0.282 0.000 1.175 144 I CA 0.880 62.292 61.300 0.187 0.000 1.429 144 I CB 0.063 38.088 38.000 0.041 0.000 1.371 144 I HN 0.837 nan 8.210 nan 0.000 0.569 145 G N 4.648 113.566 108.800 0.197 0.000 2.217 145 G HA2 -0.241 3.719 3.960 0.000 0.000 0.246 145 G HA3 -0.241 3.719 3.960 0.000 0.000 0.246 145 G C 0.502 175.467 174.900 0.108 0.000 0.990 145 G CA 0.316 45.510 45.100 0.158 0.000 0.627 145 G HN 0.583 nan 8.290 nan 0.000 0.522 146 S N -0.534 115.250 115.700 0.141 0.000 2.713 146 S HA 0.503 4.973 4.470 0.000 0.000 0.277 146 S C 1.178 175.799 174.600 0.034 0.000 1.168 146 S CA 0.251 58.502 58.200 0.084 0.000 0.994 146 S CB 1.783 65.040 63.200 0.095 0.000 1.054 146 S HN 0.404 nan 8.310 nan 0.000 0.555 147 E N -0.405 119.779 120.200 -0.027 0.000 2.106 147 E HA -0.143 4.207 4.350 0.000 0.000 0.192 147 E C -0.149 176.282 176.600 -0.282 0.000 0.984 147 E CA 1.217 57.513 56.400 -0.173 0.000 0.806 147 E CB -0.042 29.512 29.700 -0.243 0.000 0.750 147 E HN 0.694 nan 8.360 nan 0.000 0.458 148 Y N 0.768 121.069 120.300 0.000 0.000 2.811 148 Y HA 0.152 4.702 4.550 0.000 0.000 0.330 148 Y C 1.483 177.443 175.900 0.101 0.000 1.081 148 Y CA -0.208 57.913 58.100 0.037 0.000 1.408 148 Y CB 0.164 38.620 38.460 -0.006 0.000 1.235 148 Y HN 0.141 nan 8.280 nan 0.000 0.529 149 E N 0.156 120.472 120.200 0.193 0.000 2.038 149 E HA -0.332 4.018 4.350 0.000 0.000 0.195 149 E C 1.726 178.443 176.600 0.194 0.000 1.000 149 E CA 1.794 58.316 56.400 0.204 0.000 0.803 149 E CB -0.053 29.740 29.700 0.154 0.000 0.750 149 E HN 0.698 nan 8.360 nan 0.000 0.448 150 H N 0.184 119.306 119.070 0.087 0.000 2.319 150 H HA -0.190 4.366 4.556 0.000 0.000 0.297 150 H C 2.165 177.547 175.328 0.090 0.000 1.097 150 H CA 2.513 58.603 56.048 0.070 0.000 1.285 150 H CB -0.145 29.645 29.762 0.046 0.000 1.368 150 H HN 0.138 nan 8.280 nan 0.000 0.495 151 Q N 0.314 120.195 119.800 0.135 0.000 2.079 151 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 151 Q C 2.604 178.632 176.000 0.047 0.000 0.974 151 Q CA 2.051 57.898 55.803 0.073 0.000 0.840 151 Q CB -0.533 28.316 28.738 0.185 0.000 0.898 151 Q HN 0.595 nan 8.270 nan 0.000 0.430 152 S N -0.556 115.219 115.700 0.126 0.000 2.383 152 S HA -0.154 4.316 4.470 0.000 0.000 0.229 152 S C 1.971 176.591 174.600 0.032 0.000 1.030 152 S CA 1.362 59.636 58.200 0.123 0.000 1.002 152 S CB -0.622 62.732 63.200 0.257 0.000 0.829 152 S HN 0.461 nan 8.310 nan 0.000 0.467 153 I N 1.636 122.205 120.570 -0.002 0.000 2.353 153 I HA -0.102 4.068 4.170 0.000 0.000 0.248 153 I C 2.634 178.704 176.117 -0.077 0.000 1.119 153 I CA 1.116 62.391 61.300 -0.041 0.000 1.417 153 I CB -0.242 37.732 38.000 -0.043 0.000 1.078 153 I HN 0.255 nan 8.210 nan 0.000 0.421 154 K N 0.685 121.008 120.400 -0.129 0.000 2.147 154 K HA -0.151 4.169 4.320 0.000 0.000 0.205 154 K C 1.807 178.370 176.600 -0.061 0.000 1.049 154 K CA 1.241 57.456 56.287 -0.120 0.000 0.936 154 K CB -0.251 32.151 32.500 -0.164 0.000 0.722 154 K HN 0.310 nan 8.250 nan 0.000 0.446 155 N N 1.155 119.831 118.700 -0.040 0.000 2.120 155 N HA -0.133 4.607 4.740 0.000 0.000 0.188 155 N C 1.713 177.203 175.510 -0.034 0.000 1.024 155 N CA 1.017 54.050 53.050 -0.028 0.000 0.852 155 N CB -0.195 38.284 38.487 -0.013 0.000 1.003 155 N HN 0.091 nan 8.380 nan 0.000 0.424 156 I N 1.365 121.913 120.570 -0.036 0.000 2.179 156 I HA -0.179 3.992 4.170 0.000 0.000 0.242 156 I C 2.228 178.324 176.117 -0.035 0.000 1.088 156 I CA 0.803 62.080 61.300 -0.037 0.000 1.357 156 I CB -1.012 36.965 38.000 -0.037 0.000 1.051 156 I HN 0.073 nan 8.210 nan 0.000 0.409 157 I N 0.413 120.960 120.570 -0.038 0.000 2.208 157 I HA -0.353 3.817 4.170 0.000 0.000 0.245 157 I C 2.746 178.846 176.117 -0.028 0.000 1.097 157 I CA 1.445 62.725 61.300 -0.034 0.000 1.363 157 I CB -0.348 37.628 38.000 -0.040 0.000 1.051 157 I HN 0.366 nan 8.210 nan 0.000 0.413 158 Q N 1.132 120.915 119.800 -0.030 0.000 2.046 158 Q HA -0.195 4.145 4.340 0.000 0.000 0.200 158 Q C 2.376 178.362 176.000 -0.023 0.000 0.975 158 Q CA 1.510 57.299 55.803 -0.024 0.000 0.836 158 Q CB -0.033 28.692 28.738 -0.023 0.000 0.896 158 Q HN 0.503 nan 8.270 nan 0.000 0.428 159 L N -0.088 121.119 121.223 -0.027 0.000 2.083 159 L HA -0.168 4.172 4.340 0.000 0.000 0.209 159 L C 2.408 179.264 176.870 -0.024 0.000 1.083 159 L CA 0.703 55.526 54.840 -0.028 0.000 0.752 159 L CB -0.347 41.691 42.059 -0.035 0.000 0.899 159 L HN 0.141 nan 8.230 nan 0.000 0.433 160 V N -0.448 119.452 119.914 -0.023 0.000 2.307 160 V HA -0.257 3.863 4.120 0.000 0.000 0.245 160 V C 2.130 178.214 176.094 -0.016 0.000 1.045 160 V CA 1.736 64.024 62.300 -0.020 0.000 1.024 160 V CB -0.486 31.325 31.823 -0.020 0.000 0.651 160 V HN 0.404 nan 8.190 nan 0.000 0.449 161 D N 0.644 121.034 120.400 -0.016 0.000 2.116 161 D HA -0.183 4.457 4.640 0.000 0.000 0.193 161 D C 2.178 178.471 176.300 -0.012 0.000 0.998 161 D CA 1.898 55.891 54.000 -0.013 0.000 0.836 161 D CB -0.271 40.521 40.800 -0.012 0.000 0.951 161 D HN 0.461 nan 8.370 nan 0.000 0.449 162 A N 0.416 123.228 122.820 -0.013 0.000 1.929 162 A HA 0.084 4.404 4.320 0.000 0.000 0.216 162 A C 2.361 179.938 177.584 -0.011 0.000 1.176 162 A CA 1.775 53.805 52.037 -0.012 0.000 0.628 162 A CB -0.840 18.151 19.000 -0.014 0.000 0.816 162 A HN 0.297 nan 8.150 nan 0.000 0.444 163 G N -1.015 107.777 108.800 -0.013 0.000 2.422 163 G HA2 -0.135 3.825 3.960 0.000 0.000 0.218 163 G HA3 -0.135 3.825 3.960 0.000 0.000 0.218 163 G C 1.411 176.306 174.900 -0.008 0.000 1.140 163 G CA 1.068 46.162 45.100 -0.011 0.000 0.775 163 G HN 0.318 nan 8.290 nan 0.000 0.545 164 M N 0.499 120.094 119.600 -0.009 0.000 2.296 164 M HA 0.072 4.552 4.480 0.000 0.000 0.265 164 M C 2.200 178.498 176.300 -0.004 0.000 1.064 164 M CA 0.854 56.150 55.300 -0.007 0.000 1.109 164 M CB -0.587 32.008 32.600 -0.009 0.000 1.396 164 M HN 0.222 nan 8.290 nan 0.000 0.430 165 K N -0.786 119.611 120.400 -0.004 0.000 2.288 165 K HA -0.001 4.320 4.320 0.000 0.000 0.201 165 K C 1.644 178.244 176.600 0.001 0.000 1.048 165 K CA 0.732 57.018 56.287 -0.002 0.000 0.956 165 K CB 0.378 32.876 32.500 -0.003 0.000 0.746 165 K HN 0.152 nan 8.250 nan 0.000 0.461 166 V N -0.710 119.205 119.914 0.002 0.000 3.502 166 V HA 0.138 4.258 4.120 0.000 0.000 0.288 166 V C 0.656 176.757 176.094 0.012 0.000 1.461 166 V CA 0.578 62.881 62.300 0.006 0.000 1.029 166 V CB 1.087 32.911 31.823 0.002 0.000 0.843 166 V HN 0.483 nan 8.190 nan 0.000 0.438 167 G N 1.388 110.193 108.800 0.008 0.000 2.149 167 G HA2 -0.282 3.678 3.960 0.000 0.000 0.235 167 G HA3 -0.282 3.678 3.960 0.000 0.000 0.235 167 G C -0.115 174.787 174.900 0.003 0.000 1.018 167 G CA 0.490 45.595 45.100 0.009 0.000 0.728 167 G HN 0.385 nan 8.290 nan 0.000 0.508 168 M N 1.418 121.018 119.600 -0.001 0.000 2.080 168 M HA 0.586 5.066 4.480 0.000 0.000 0.350 168 M C -2.248 174.048 176.300 -0.006 0.000 1.173 168 M CA -2.635 52.662 55.300 -0.005 0.000 1.052 168 M CB 1.153 33.748 32.600 -0.009 0.000 1.577 168 M HN -0.048 nan 8.290 nan 0.000 0.455 169 P HA 0.186 nan 4.420 nan 0.000 0.269 169 P C -1.053 176.246 177.300 -0.003 0.000 1.209 169 P CA -0.144 62.959 63.100 0.005 0.000 0.776 169 P CB 0.506 32.223 31.700 0.028 0.000 0.876 170 T N 3.172 117.723 114.554 -0.005 0.000 2.823 170 T HA 0.555 4.905 4.350 0.000 0.000 0.279 170 T C -0.172 174.522 174.700 -0.011 0.000 0.998 170 T CA -0.427 61.663 62.100 -0.016 0.000 0.994 170 T CB 0.604 69.459 68.868 -0.023 0.000 0.960 170 T HN 0.354 nan 8.240 nan 0.000 0.448 171 M N 3.400 122.987 119.600 -0.021 0.000 2.167 171 M HA 0.698 5.178 4.480 0.000 0.000 0.333 171 M C -0.880 175.397 176.300 -0.039 0.000 1.030 171 M CA -0.770 54.520 55.300 -0.017 0.000 0.963 171 M CB 0.701 33.291 32.600 -0.017 0.000 1.589 171 M HN 0.672 nan 8.290 nan 0.000 0.431 172 A N 5.109 127.907 122.820 -0.037 0.000 2.292 172 A HA 0.688 5.008 4.320 0.000 0.000 0.319 172 A C -1.015 176.533 177.584 -0.059 0.000 1.206 172 A CA -0.621 51.385 52.037 -0.051 0.000 0.835 172 A CB 0.863 19.836 19.000 -0.044 0.000 1.164 172 A HN 0.667 nan 8.150 nan 0.000 0.505 173 V N 2.699 122.565 119.914 -0.080 0.000 2.384 173 V HA 0.397 4.518 4.120 0.000 0.000 0.287 173 V C 0.656 176.698 176.094 -0.087 0.000 1.020 173 V CA -0.210 62.037 62.300 -0.088 0.000 0.850 173 V CB 1.597 33.365 31.823 -0.092 0.000 0.987 173 V HN 0.988 nan 8.190 nan 0.000 0.436 174 T N 1.632 116.173 114.554 -0.022 0.000 2.987 174 T HA 0.462 4.813 4.350 0.000 0.000 0.288 174 T C 0.506 175.326 174.700 0.200 0.000 0.981 174 T CA -0.197 61.961 62.100 0.096 0.000 1.031 174 T CB 0.288 69.313 68.868 0.263 0.000 0.976 174 T HN 0.852 nan 8.240 nan 0.000 0.612 175 G N 2.503 111.291 108.800 -0.020 0.000 2.395 175 G HA2 0.547 4.507 3.960 0.000 0.000 0.283 175 G HA3 0.547 4.507 3.960 0.000 0.000 0.283 175 G C -0.348 174.733 174.900 0.301 0.000 1.178 175 G CA -0.637 44.501 45.100 0.063 0.000 0.837 175 G HN 0.734 nan 8.290 nan 0.000 0.518 182 R N 4.629 125.004 120.500 -0.208 0.000 2.790 182 R HA 0.487 4.827 4.340 0.000 0.000 0.274 182 R C -0.602 175.703 176.300 0.008 0.000 1.334 182 R CA -0.576 55.410 56.100 -0.190 0.000 1.543 182 R CB 0.411 30.765 30.300 0.089 0.000 1.154 182 R HN 0.823 nan 8.270 nan 0.000 0.601 183 D N -0.610 119.760 120.400 -0.049 0.000 2.494 183 D HA -0.022 4.618 4.640 0.000 0.000 0.259 183 D C 0.652 177.059 176.300 0.178 0.000 1.109 183 D CA -0.760 53.288 54.000 0.079 0.000 1.040 183 D CB 0.756 41.576 40.800 0.032 0.000 1.175 183 D HN 0.034 nan 8.370 nan 0.000 0.584 184 Q N 0.263 120.160 119.800 0.162 0.000 2.050 184 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 184 Q C 2.027 178.099 176.000 0.119 0.000 0.980 184 Q CA 1.793 57.697 55.803 0.168 0.000 0.840 184 Q CB -0.120 28.677 28.738 0.097 0.000 0.898 184 Q HN 0.703 nan 8.270 nan 0.000 0.424 185 R N -1.016 119.528 120.500 0.073 0.000 2.120 185 R HA -0.181 4.159 4.340 0.000 0.000 0.234 185 R C 2.233 178.552 176.300 0.030 0.000 1.123 185 R CA 1.506 57.630 56.100 0.041 0.000 0.975 185 R CB -1.110 29.209 30.300 0.031 0.000 0.866 185 R HN 0.298 nan 8.270 nan 0.000 0.446 186 Y N 1.280 121.522 120.300 -0.097 0.000 2.109 186 Y HA -0.134 4.416 4.550 0.000 0.000 0.285 186 Y C 1.747 177.554 175.900 -0.155 0.000 1.131 186 Y CA 1.489 59.474 58.100 -0.191 0.000 1.121 186 Y CB -0.356 37.880 38.460 -0.373 0.000 0.987 186 Y HN -0.084 nan 8.280 nan 0.000 0.495 187 F N -0.018 119.938 119.950 0.010 0.000 2.269 187 F HA -0.162 4.365 4.527 0.000 0.000 0.301 187 F C 2.634 178.349 175.800 -0.142 0.000 1.082 187 F CA 1.434 59.384 58.000 -0.084 0.000 1.360 187 F CB -1.076 37.990 39.000 0.110 0.000 1.041 187 F HN -0.001 nan 8.300 nan 0.000 0.512 188 S N 0.423 116.154 115.700 0.052 0.000 2.353 188 S HA -0.203 4.267 4.470 0.000 0.000 0.222 188 S C 2.074 176.629 174.600 -0.075 0.000 1.035 188 S CA 1.287 59.476 58.200 -0.020 0.000 1.025 188 S CB -0.732 62.456 63.200 -0.019 0.000 0.902 188 S HN 0.286 nan 8.310 nan 0.000 0.440 189 L N 1.870 123.017 121.223 -0.128 0.000 1.990 189 L HA -0.161 4.179 4.340 0.000 0.000 0.213 189 L C 2.374 179.137 176.870 -0.178 0.000 1.072 189 L CA 2.265 57.012 54.840 -0.156 0.000 0.755 189 L CB -1.131 40.812 42.059 -0.192 0.000 0.889 189 L HN 0.266 nan 8.230 nan 0.000 0.432 190 A N -1.435 121.211 122.820 -0.290 0.000 1.877 190 A HA -0.216 4.105 4.320 0.000 0.000 0.216 190 A C 2.350 179.884 177.584 -0.084 0.000 1.186 190 A CA 2.594 54.503 52.037 -0.213 0.000 0.620 190 A CB -1.395 17.436 19.000 -0.281 0.000 0.822 190 A HN 0.649 nan 8.150 nan 0.000 0.443 191 T N -2.146 112.381 114.554 -0.046 0.000 2.777 191 T HA -0.165 4.185 4.350 0.000 0.000 0.266 191 T C 1.988 176.658 174.700 -0.050 0.000 1.040 191 T CA 1.521 63.601 62.100 -0.034 0.000 1.141 191 T CB -0.295 68.554 68.868 -0.031 0.000 0.868 191 T HN 0.344 nan 8.240 nan 0.000 0.444 192 R N 1.453 121.919 120.500 -0.057 0.000 2.081 192 R HA 0.161 4.502 4.340 0.000 0.000 0.235 192 R C 2.343 178.615 176.300 -0.046 0.000 1.131 192 R CA 1.306 57.374 56.100 -0.053 0.000 0.960 192 R CB -1.139 29.130 30.300 -0.053 0.000 0.856 192 R HN 0.590 nan 8.270 nan 0.000 0.436 193 I N 0.222 120.763 120.570 -0.049 0.000 2.179 193 I HA -0.276 3.895 4.170 0.000 0.000 0.242 193 I C 2.285 178.381 176.117 -0.035 0.000 1.088 193 I CA 1.452 62.728 61.300 -0.039 0.000 1.357 193 I CB -0.556 37.420 38.000 -0.039 0.000 1.051 193 I HN 0.317 nan 8.210 nan 0.000 0.409 194 A N 0.833 123.630 122.820 -0.038 0.000 1.883 194 A HA -0.224 4.097 4.320 0.000 0.000 0.217 194 A C 2.552 180.116 177.584 -0.034 0.000 1.186 194 A CA 2.112 54.128 52.037 -0.035 0.000 0.624 194 A CB -0.923 18.055 19.000 -0.037 0.000 0.822 194 A HN 0.458 nan 8.150 nan 0.000 0.444 195 A N -0.541 122.257 122.820 -0.037 0.000 1.902 195 A HA -0.184 4.137 4.320 0.000 0.000 0.217 195 A C 1.962 179.526 177.584 -0.032 0.000 1.181 195 A CA 2.134 54.149 52.037 -0.037 0.000 0.623 195 A CB -0.572 18.402 19.000 -0.044 0.000 0.818 195 A HN 0.572 nan 8.150 nan 0.000 0.443 196 E N -0.878 119.303 120.200 -0.032 0.000 2.118 196 E HA -0.176 4.174 4.350 0.000 0.000 0.195 196 E C 1.952 178.538 176.600 -0.023 0.000 0.992 196 E CA 1.534 57.918 56.400 -0.027 0.000 0.804 196 E CB -0.168 29.517 29.700 -0.026 0.000 0.741 196 E HN 0.459 nan 8.360 nan 0.000 0.458 197 M N -1.848 117.737 119.600 -0.024 0.000 2.319 197 M HA 0.123 4.603 4.480 0.000 0.000 0.265 197 M C 1.571 177.857 176.300 -0.022 0.000 1.068 197 M CA 1.517 56.804 55.300 -0.023 0.000 1.118 197 M CB 0.166 32.751 32.600 -0.025 0.000 1.395 197 M HN 0.376 nan 8.290 nan 0.000 0.435 198 G N -1.098 107.688 108.800 -0.024 0.000 2.613 198 G HA2 0.017 3.977 3.960 0.000 0.000 0.199 198 G HA3 0.017 3.977 3.960 0.000 0.000 0.199 198 G C 0.261 175.148 174.900 -0.022 0.000 0.991 198 G CA -0.127 44.960 45.100 -0.022 0.000 0.756 198 G HN 0.684 nan 8.290 nan 0.000 0.515 199 A N 0.252 123.058 122.820 -0.024 0.000 2.546 199 A HA 0.539 4.859 4.320 0.000 0.000 0.243 199 A C 1.180 178.753 177.584 -0.019 0.000 1.063 199 A CA 1.214 53.238 52.037 -0.022 0.000 0.757 199 A CB 0.391 19.375 19.000 -0.026 0.000 0.991 199 A HN 0.358 nan 8.150 nan 0.000 0.503 200 Q N 0.884 120.678 119.800 -0.009 0.000 2.376 200 Q HA 0.305 4.645 4.340 0.000 0.000 0.206 200 Q C -0.261 175.740 176.000 0.002 0.000 0.921 200 Q CA 0.925 56.725 55.803 -0.006 0.000 0.911 200 Q CB 0.241 28.983 28.738 0.008 0.000 1.032 200 Q HN 0.789 nan 8.270 nan 0.000 0.510 201 I N 0.610 121.195 120.570 0.025 0.000 2.545 201 I HA 0.350 4.520 4.170 0.000 0.000 0.292 201 I C -0.923 175.206 176.117 0.019 0.000 1.040 201 I CA -0.975 60.358 61.300 0.056 0.000 1.068 201 I CB 2.090 40.180 38.000 0.150 0.000 1.251 201 I HN -0.110 nan 8.210 nan 0.000 0.424 202 I N 5.109 125.684 120.570 0.009 0.000 2.436 202 I HA 0.374 4.544 4.170 0.000 0.000 0.289 202 I C -0.290 175.818 176.117 -0.015 0.000 1.010 202 I CA -0.632 60.659 61.300 -0.015 0.000 1.098 202 I CB 1.765 39.744 38.000 -0.034 0.000 1.266 202 I HN 0.605 nan 8.210 nan 0.000 0.434 203 K N 4.550 124.926 120.400 -0.041 0.000 2.274 203 K HA 0.641 4.961 4.320 0.000 0.000 0.262 203 K C -0.784 175.732 176.600 -0.140 0.000 0.961 203 K CA -0.117 56.124 56.287 -0.075 0.000 0.833 203 K CB 2.025 34.474 32.500 -0.084 0.000 1.102 203 K HN 0.762 nan 8.250 nan 0.000 0.436 204 T N 1.984 116.426 114.554 -0.187 0.000 2.654 204 T HA 0.435 4.785 4.350 0.000 0.000 0.289 204 T C -1.533 172.893 174.700 -0.457 0.000 1.062 204 T CA -0.507 61.412 62.100 -0.303 0.000 1.041 204 T CB 0.396 69.130 68.868 -0.223 0.000 1.417 204 T HN 0.411 nan 8.240 nan 0.000 0.510 205 Y N 0.394 120.410 120.300 -0.473 0.000 2.419 205 Y HA 0.561 5.111 4.550 0.000 0.000 0.328 205 Y C -0.198 175.595 175.900 -0.178 0.000 1.162 205 Y CA -0.642 57.276 58.100 -0.303 0.000 1.174 205 Y CB 0.816 39.101 38.460 -0.291 0.000 1.228 205 Y HN 0.619 nan 8.280 nan 0.000 0.473 206 Y N 1.270 121.543 120.300 -0.044 0.000 2.336 206 Y HA 0.513 5.063 4.550 0.000 0.000 0.331 206 Y C -0.845 175.048 175.900 -0.012 0.000 1.211 206 Y CA -0.581 57.376 58.100 -0.238 0.000 1.346 206 Y CB 0.614 38.841 38.460 -0.388 0.000 1.271 206 Y HN 0.339 nan 8.280 nan 0.000 0.538 207 V N 6.198 125.584 119.914 -0.879 0.000 2.735 207 V HA 0.173 4.293 4.120 0.000 0.000 0.310 207 V C 0.591 176.268 176.094 -0.694 0.000 1.061 207 V CA -0.820 61.209 62.300 -0.453 0.000 0.913 207 V CB 1.909 33.739 31.823 0.012 0.000 1.005 207 V HN 0.882 nan 8.190 nan 0.000 0.428 208 E N 2.588 122.635 120.200 -0.254 0.000 2.070 208 E HA -0.175 4.175 4.350 0.000 0.000 0.197 208 E C 0.429 176.995 176.600 -0.058 0.000 1.004 208 E CA 1.404 57.752 56.400 -0.088 0.000 0.805 208 E CB 0.038 29.745 29.700 0.011 0.000 0.744 208 E HN 0.760 nan 8.360 nan 0.000 0.451 209 K N -2.458 117.919 120.400 -0.038 0.000 2.501 209 K HA 0.558 4.878 4.320 0.000 0.000 0.252 209 K C 0.402 177.024 176.600 0.036 0.000 0.934 209 K CA -0.239 56.059 56.287 0.017 0.000 0.797 209 K CB 2.283 34.804 32.500 0.034 0.000 1.270 209 K HN 0.025 nan 8.250 nan 0.000 0.431 210 G N 1.746 110.582 108.800 0.061 0.000 2.179 210 G HA2 -0.308 3.652 3.960 0.000 0.000 0.220 210 G HA3 -0.308 3.652 3.960 0.000 0.000 0.220 210 G C 0.321 175.270 174.900 0.082 0.000 0.990 210 G CA 0.126 45.264 45.100 0.064 0.000 0.646 210 G HN 0.631 nan 8.290 nan 0.000 0.517 211 F N 1.661 121.576 119.950 -0.058 0.000 2.161 211 F HA 0.006 4.533 4.527 0.000 0.000 0.300 211 F C 2.377 178.178 175.800 0.002 0.000 1.089 211 F CA 2.570 60.539 58.000 -0.052 0.000 1.282 211 F CB -0.043 38.900 39.000 -0.095 0.000 1.010 211 F HN 0.403 nan 8.300 nan 0.000 0.485 212 E N -0.265 119.989 120.200 0.091 0.000 2.171 212 E HA -0.275 4.075 4.350 0.000 0.000 0.197 212 E C 2.218 178.757 176.600 -0.103 0.000 0.997 212 E CA 1.508 57.905 56.400 -0.005 0.000 0.810 212 E CB -0.172 29.559 29.700 0.052 0.000 0.738 212 E HN 0.481 nan 8.360 nan 0.000 0.467 213 R N 0.184 120.635 120.500 -0.082 0.000 2.115 213 R HA -0.020 4.321 4.340 0.000 0.000 0.226 213 R C 2.362 178.582 176.300 -0.133 0.000 1.100 213 R CA 0.765 56.818 56.100 -0.079 0.000 0.980 213 R CB -0.139 30.140 30.300 -0.035 0.000 0.875 213 R HN 0.181 nan 8.270 nan 0.000 0.445 214 I N 0.067 120.508 120.570 -0.216 0.000 2.142 214 I HA -0.280 3.890 4.170 0.000 0.000 0.240 214 I C 2.137 178.070 176.117 -0.307 0.000 1.078 214 I CA 1.258 62.398 61.300 -0.265 0.000 1.343 214 I CB -0.373 37.403 38.000 -0.373 0.000 1.046 214 I HN -0.027 nan 8.210 nan 0.000 0.405 215 V N 1.198 120.855 119.914 -0.430 0.000 2.261 215 V HA -0.313 3.807 4.120 0.000 0.000 0.246 215 V C 2.758 178.746 176.094 -0.177 0.000 1.047 215 V CA 2.129 64.247 62.300 -0.304 0.000 1.015 215 V CB -1.060 30.595 31.823 -0.280 0.000 0.642 215 V HN 0.516 nan 8.190 nan 0.000 0.446 216 A N 0.292 123.025 122.820 -0.144 0.000 1.978 216 A HA -0.096 4.224 4.320 0.000 0.000 0.220 216 A C 2.226 179.759 177.584 -0.084 0.000 1.170 216 A CA 1.897 53.877 52.037 -0.095 0.000 0.636 216 A CB -0.919 18.038 19.000 -0.071 0.000 0.810 216 A HN 0.589 nan 8.150 nan 0.000 0.448 217 G N -2.193 106.552 108.800 -0.092 0.000 2.985 217 G HA2 0.208 4.168 3.960 0.000 0.000 0.209 217 G HA3 0.208 4.168 3.960 0.000 0.000 0.209 217 G C 0.376 175.231 174.900 -0.076 0.000 1.165 217 G CA 0.660 45.716 45.100 -0.073 0.000 0.776 217 G HN 0.521 nan 8.290 nan 0.000 0.541 218 C N 1.584 120.828 119.300 -0.093 0.000 2.264 218 C HA 0.604 5.064 4.460 0.000 0.000 0.324 218 C C -1.169 173.772 174.990 -0.082 0.000 1.267 218 C CA -2.109 56.857 59.018 -0.087 0.000 1.618 218 C CB 1.548 29.227 27.740 -0.103 0.000 2.278 218 C HN 0.177 nan 8.230 nan 0.000 0.499 219 P HA -0.002 nan 4.420 nan 0.000 0.233 219 P C 0.239 177.494 177.300 -0.075 0.000 1.167 219 P CA 1.015 64.076 63.100 -0.065 0.000 0.770 219 P CB -0.221 31.449 31.700 -0.051 0.000 0.837 220 V N -6.288 113.576 119.914 -0.083 0.000 3.113 220 V HA 0.717 4.837 4.120 0.000 0.000 0.316 220 V C -2.993 173.025 176.094 -0.127 0.000 1.125 220 V CA -3.367 58.872 62.300 -0.101 0.000 1.026 220 V CB 1.172 32.948 31.823 -0.077 0.000 1.080 220 V HN -0.362 nan 8.190 nan 0.000 0.444 221 P HA 0.344 nan 4.420 nan 0.000 0.265 221 P C -0.673 176.573 177.300 -0.090 0.000 1.193 221 P CA 0.407 63.369 63.100 -0.230 0.000 0.765 221 P CB 0.249 31.621 31.700 -0.547 0.000 0.823 222 I N 2.643 123.186 120.570 -0.045 0.000 2.493 222 I HA 0.387 4.557 4.170 0.000 0.000 0.298 222 I C -0.316 175.850 176.117 0.082 0.000 0.998 222 I CA -0.937 60.367 61.300 0.008 0.000 1.137 222 I CB 2.056 40.036 38.000 -0.033 0.000 1.310 222 I HN -0.008 nan 8.210 nan 0.000 0.445 223 V N 6.322 126.283 119.914 0.079 0.000 2.735 223 V HA 0.483 4.604 4.120 0.000 0.000 0.310 223 V C -0.310 175.800 176.094 0.026 0.000 1.061 223 V CA -0.656 61.689 62.300 0.074 0.000 0.913 223 V CB 2.472 34.337 31.823 0.069 0.000 1.005 223 V HN 0.557 nan 8.190 nan 0.000 0.428 224 I N 1.905 122.481 120.570 0.011 0.000 2.460 224 I HA 0.928 5.098 4.170 0.000 0.000 0.298 224 I C 0.307 176.369 176.117 -0.092 0.000 0.989 224 I CA -0.514 60.763 61.300 -0.038 0.000 1.173 224 I CB 1.742 39.728 38.000 -0.024 0.000 1.338 224 I HN 0.623 nan 8.210 nan 0.000 0.456 225 A N 4.093 126.797 122.820 -0.194 0.000 2.371 225 A HA 0.516 4.836 4.320 0.000 0.000 0.257 225 A C 1.322 178.895 177.584 -0.017 0.000 1.089 225 A CA 0.159 52.102 52.037 -0.157 0.000 0.794 225 A CB 0.490 19.255 19.000 -0.391 0.000 1.029 225 A HN 1.082 nan 8.150 nan 0.000 0.488 226 G N 0.910 109.729 108.800 0.033 0.000 2.422 226 G HA2 0.382 4.342 3.960 0.000 0.000 0.218 226 G HA3 0.382 4.342 3.960 0.000 0.000 0.218 226 G C 1.190 176.147 174.900 0.094 0.000 1.146 226 G CA 0.992 46.116 45.100 0.040 0.000 0.769 226 G HN 2.372 nan 8.290 nan 0.000 0.547 227 G N -0.207 108.705 108.800 0.186 0.000 2.782 227 G HA2 -0.138 3.822 3.960 0.000 0.000 0.228 227 G HA3 -0.138 3.822 3.960 0.000 0.000 0.228 227 G C 0.089 175.061 174.900 0.120 0.000 1.372 227 G CA 0.022 45.258 45.100 0.227 0.000 0.862 227 G HN 1.075 nan 8.290 nan 0.000 0.547 228 K N -0.094 120.363 120.400 0.094 0.000 2.336 228 K HA 0.498 4.818 4.320 0.000 0.000 0.262 228 K C 0.515 177.119 176.600 0.007 0.000 0.992 228 K CA 0.065 56.380 56.287 0.047 0.000 0.927 228 K CB 0.546 33.071 32.500 0.042 0.000 0.956 228 K HN 0.580 nan 8.250 nan 0.000 0.495 229 K N 2.055 122.443 120.400 -0.021 0.000 2.511 229 K HA 0.034 4.354 4.320 0.000 0.000 0.280 229 K C -0.931 175.653 176.600 -0.027 0.000 1.008 229 K CA 0.514 56.775 56.287 -0.043 0.000 1.050 229 K CB 0.033 32.506 32.500 -0.045 0.000 0.889 229 K HN 0.601 nan 8.250 nan 0.000 0.484 230 L N 5.589 126.788 121.223 -0.039 0.000 2.283 230 L HA 0.538 4.879 4.340 0.000 0.000 0.259 230 L C -2.130 174.712 176.870 -0.045 0.000 1.027 230 L CA -2.885 51.933 54.840 -0.036 0.000 0.828 230 L CB 1.943 43.978 42.059 -0.039 0.000 1.380 230 L HN 0.560 nan 8.230 nan 0.000 0.425 231 P HA -0.002 nan 4.420 nan 0.000 0.264 231 P C -0.098 177.147 177.300 -0.091 0.000 1.183 231 P CA 0.151 63.221 63.100 -0.049 0.000 0.763 231 P CB 0.603 32.267 31.700 -0.060 0.000 0.807 232 E N 2.198 122.343 120.200 -0.091 0.000 2.136 232 E HA -0.254 4.096 4.350 0.000 0.000 0.202 232 E C 1.903 178.385 176.600 -0.198 0.000 1.019 232 E CA 1.471 57.758 56.400 -0.189 0.000 0.819 232 E CB -0.296 29.166 29.700 -0.397 0.000 0.739 232 E HN 0.365 nan 8.360 nan 0.000 0.458 233 R N 0.411 120.734 120.500 -0.295 0.000 2.092 233 R HA -0.128 4.212 4.340 0.000 0.000 0.231 233 R C 1.925 178.060 176.300 -0.276 0.000 1.119 233 R CA 1.432 57.230 56.100 -0.502 0.000 0.970 233 R CB -0.012 29.741 30.300 -0.911 0.000 0.864 233 R HN 0.304 nan 8.270 nan 0.000 0.440 234 E N -0.312 119.767 120.200 -0.202 0.000 2.107 234 E HA -0.119 4.231 4.350 0.000 0.000 0.191 234 E C 1.939 178.474 176.600 -0.109 0.000 0.982 234 E CA 0.893 57.212 56.400 -0.135 0.000 0.809 234 E CB -0.047 29.594 29.700 -0.097 0.000 0.756 234 E HN 0.346 nan 8.360 nan 0.000 0.459 235 A N 1.478 124.233 122.820 -0.108 0.000 1.908 235 A HA -0.181 4.139 4.320 0.000 0.000 0.218 235 A C 2.207 179.735 177.584 -0.093 0.000 1.181 235 A CA 1.163 53.143 52.037 -0.094 0.000 0.627 235 A CB -0.682 18.260 19.000 -0.096 0.000 0.818 235 A HN 0.132 nan 8.150 nan 0.000 0.445 236 L N -0.945 120.224 121.223 -0.090 0.000 2.093 236 L HA -0.150 4.191 4.340 0.000 0.000 0.208 236 L C 2.680 179.535 176.870 -0.025 0.000 1.085 236 L CA 1.151 55.964 54.840 -0.045 0.000 0.755 236 L CB -0.558 41.490 42.059 -0.019 0.000 0.904 236 L HN 0.351 nan 8.230 nan 0.000 0.435 237 E N 0.144 120.304 120.200 -0.067 0.000 2.058 237 E HA -0.283 4.067 4.350 0.000 0.000 0.194 237 E C 2.147 178.710 176.600 -0.062 0.000 0.997 237 E CA 1.504 57.873 56.400 -0.050 0.000 0.801 237 E CB -0.192 29.454 29.700 -0.090 0.000 0.746 237 E HN 0.436 nan 8.360 nan 0.000 0.450 238 M N 0.047 119.555 119.600 -0.152 0.000 2.080 238 M HA -0.233 4.247 4.480 0.000 0.000 0.260 238 M C 2.455 178.515 176.300 -0.399 0.000 1.068 238 M CA 1.668 56.760 55.300 -0.348 0.000 1.109 238 M CB -0.216 32.238 32.600 -0.243 0.000 1.342 238 M HN 0.197 nan 8.290 nan 0.000 0.405 239 C N -0.681 118.497 119.300 -0.204 0.000 2.413 239 C HA -0.224 4.236 4.460 0.000 0.000 0.276 239 C C 2.269 177.177 174.990 -0.136 0.000 1.236 239 C CA 1.002 59.920 59.018 -0.167 0.000 1.735 239 C CB -1.687 26.005 27.740 -0.079 0.000 2.031 239 C HN 0.888 nan 8.230 nan 0.000 0.474 240 W N 1.205 122.390 121.300 -0.193 0.000 2.338 240 W HA -0.177 4.483 4.660 0.000 0.000 0.304 240 W C 2.542 178.965 176.519 -0.161 0.000 1.212 240 W CA 1.549 58.811 57.345 -0.139 0.000 1.264 240 W CB -0.291 29.111 29.460 -0.097 0.000 1.142 240 W HN 0.295 nan 8.180 nan 0.000 0.512 241 Q N 0.334 120.178 119.800 0.074 0.000 2.030 241 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 241 Q C 2.404 178.224 176.000 -0.299 0.000 0.986 241 Q CA 2.068 57.820 55.803 -0.084 0.000 0.843 241 Q CB -1.531 27.094 28.738 -0.189 0.000 0.904 241 Q HN 0.431 nan 8.270 nan 0.000 0.420 242 A N 1.469 123.969 122.820 -0.533 0.000 1.859 242 A HA -0.204 4.116 4.320 0.000 0.000 0.217 242 A C 2.123 179.621 177.584 -0.143 0.000 1.198 242 A CA 1.618 53.407 52.037 -0.414 0.000 0.629 242 A CB -0.705 17.999 19.000 -0.492 0.000 0.830 242 A HN 0.290 nan 8.150 nan 0.000 0.446 243 I N 0.316 120.744 120.570 -0.237 0.000 2.127 243 I HA -0.244 3.926 4.170 0.000 0.000 0.241 243 I C 2.220 178.158 176.117 -0.299 0.000 1.075 243 I CA 2.304 63.462 61.300 -0.237 0.000 1.334 243 I CB -1.606 36.219 38.000 -0.292 0.000 1.040 243 I HN 0.443 nan 8.210 nan 0.000 0.405 244 D N 0.618 120.693 120.400 -0.541 0.000 2.182 244 D HA -0.228 4.412 4.640 0.000 0.000 0.201 244 D C 1.982 178.144 176.300 -0.230 0.000 0.986 244 D CA 1.301 54.956 54.000 -0.575 0.000 0.847 244 D CB 0.040 40.173 40.800 -1.112 0.000 0.942 244 D HN 0.425 nan 8.370 nan 0.000 0.467 245 Q N -1.591 118.163 119.800 -0.077 0.000 2.360 245 Q HA 0.300 4.640 4.340 0.000 0.000 0.202 245 Q C 0.972 177.039 176.000 0.111 0.000 0.915 245 Q CA 0.443 56.303 55.803 0.095 0.000 0.943 245 Q CB 1.026 29.948 28.738 0.305 0.000 1.064 245 Q HN 0.364 nan 8.270 nan 0.000 0.511 246 G N 0.109 108.940 108.800 0.051 0.000 2.205 246 G HA2 -0.168 3.792 3.960 0.000 0.000 0.180 246 G HA3 -0.168 3.792 3.960 0.000 0.000 0.180 246 G C 0.201 175.123 174.900 0.037 0.000 1.004 246 G CA -0.305 44.803 45.100 0.013 0.000 0.670 246 G HN 0.445 nan 8.290 nan 0.000 0.496 247 A N 0.394 123.298 122.820 0.140 0.000 2.466 247 A HA 0.642 4.962 4.320 0.000 0.000 0.238 247 A C 1.384 178.987 177.584 0.032 0.000 1.074 247 A CA 1.177 53.297 52.037 0.137 0.000 0.774 247 A CB 0.419 19.543 19.000 0.206 0.000 1.015 247 A HN 0.962 nan 8.150 nan 0.000 0.498 248 S N 0.321 116.049 115.700 0.047 0.000 2.597 248 S HA 0.479 4.949 4.470 0.000 0.000 0.224 248 S C 0.706 175.388 174.600 0.138 0.000 0.955 248 S CA 0.494 58.733 58.200 0.064 0.000 0.933 248 S CB -0.466 62.748 63.200 0.023 0.000 0.788 248 S HN 1.804 nan 8.310 nan 0.000 0.488 249 G N 0.675 109.508 108.800 0.055 0.000 2.369 249 G HA2 0.278 4.238 3.960 0.000 0.000 0.295 249 G HA3 0.278 4.238 3.960 0.000 0.000 0.295 249 G C -1.373 173.517 174.900 -0.017 0.000 1.298 249 G CA -0.323 44.767 45.100 -0.015 0.000 0.940 249 G HN 0.732 nan 8.290 nan 0.000 0.536 250 V N -2.615 117.273 119.914 -0.044 0.000 2.914 250 V HA 0.889 5.009 4.120 0.000 0.000 0.314 250 V C -1.186 174.894 176.094 -0.022 0.000 1.084 250 V CA -0.663 61.616 62.300 -0.035 0.000 0.963 250 V CB 2.289 34.084 31.823 -0.048 0.000 1.025 250 V HN 0.793 nan 8.190 nan 0.000 0.432 251 D N 4.053 124.443 120.400 -0.016 0.000 2.483 251 D HA 0.378 5.019 4.640 0.000 0.000 0.281 251 D C -0.058 176.268 176.300 0.042 0.000 1.174 251 D CA -0.310 53.694 54.000 0.006 0.000 0.938 251 D CB 0.432 41.221 40.800 -0.018 0.000 1.002 251 D HN 0.571 nan 8.370 nan 0.000 0.501 252 M N 0.935 120.571 119.600 0.060 0.000 2.233 252 M HA 0.363 4.843 4.480 0.000 0.000 0.350 252 M C 1.136 177.521 176.300 0.143 0.000 1.176 252 M CA -0.009 55.329 55.300 0.063 0.000 1.150 252 M CB 1.579 34.199 32.600 0.033 0.000 1.530 252 M HN 0.377 nan 8.290 nan 0.000 0.459 253 G N 2.438 111.294 108.800 0.094 0.000 2.474 253 G HA2 0.146 4.106 3.960 0.000 0.000 0.182 253 G HA3 0.146 4.106 3.960 0.000 0.000 0.182 253 G C 1.207 175.601 174.900 -0.844 0.000 1.702 253 G CA -0.229 44.943 45.100 0.121 0.000 0.708 253 G HN 0.642 nan 8.290 nan 0.000 0.753 254 R N 0.912 120.916 120.500 -0.827 0.000 2.091 254 R HA -0.006 4.335 4.340 0.000 0.000 0.238 254 R C 1.850 177.789 176.300 -0.602 0.000 1.136 254 R CA 1.314 56.801 56.100 -1.023 0.000 0.959 254 R CB -0.306 29.756 30.300 -0.397 0.000 0.856 254 R HN 0.222 nan 8.270 nan 0.000 0.437 255 N N 0.489 118.997 118.700 -0.320 0.000 2.609 255 N HA -0.058 4.682 4.740 0.000 0.000 0.190 255 N C 1.327 176.734 175.510 -0.172 0.000 1.157 255 N CA 0.932 53.867 53.050 -0.193 0.000 0.918 255 N CB 0.228 38.645 38.487 -0.117 0.000 0.978 255 N HN 0.357 nan 8.380 nan 0.000 0.448 256 I N -0.772 119.653 120.570 -0.242 0.000 3.393 256 I HA -0.037 4.133 4.170 0.000 0.000 0.250 256 I C 1.422 177.500 176.117 -0.064 0.000 1.122 256 I CA 0.131 61.371 61.300 -0.101 0.000 1.484 256 I CB -0.208 37.788 38.000 -0.006 0.000 1.468 256 I HN -0.093 nan 8.210 nan 0.000 0.461 257 F N 1.013 120.970 119.950 0.012 0.000 2.699 257 F HA 0.106 4.633 4.527 0.000 0.000 0.298 257 F C 1.804 177.586 175.800 -0.030 0.000 1.154 257 F CA 0.476 58.464 58.000 -0.019 0.000 1.457 257 F CB -1.056 37.926 39.000 -0.029 0.000 1.106 257 F HN 0.048 nan 8.300 nan 0.000 0.585 258 Q N 0.440 120.206 119.800 -0.057 0.000 2.247 258 Q HA 0.158 4.499 4.340 0.000 0.000 0.204 258 Q C 0.649 176.644 176.000 -0.008 0.000 0.872 258 Q CA -0.170 55.639 55.803 0.011 0.000 0.951 258 Q CB 0.362 29.067 28.738 -0.055 0.000 1.099 258 Q HN 0.391 nan 8.270 nan 0.000 0.501 259 S N 0.109 115.807 115.700 -0.004 0.000 2.617 259 S HA 0.042 4.513 4.470 0.000 0.000 0.269 259 S C 0.565 175.175 174.600 0.017 0.000 1.292 259 S CA -0.596 57.624 58.200 0.033 0.000 1.010 259 S CB 0.844 64.084 63.200 0.067 0.000 0.944 259 S HN 0.117 nan 8.310 nan 0.000 0.536 260 D N 0.828 121.229 120.400 0.002 0.000 2.348 260 D HA 0.026 4.666 4.640 0.000 0.000 0.216 260 D C 0.006 176.019 176.300 -0.479 0.000 0.970 260 D CA 1.003 54.868 54.000 -0.224 0.000 0.889 260 D CB -0.062 40.577 40.800 -0.269 0.000 0.912 260 D HN 0.580 nan 8.370 nan 0.000 0.524 261 H N -1.000 118.130 119.070 0.100 0.000 2.514 261 H HA 0.168 4.725 4.556 0.000 0.000 0.226 261 H C -1.831 173.562 175.328 0.108 0.000 1.421 261 H CA -1.223 54.870 56.048 0.074 0.000 1.394 261 H CB 1.597 31.371 29.762 0.020 0.000 1.701 261 H HN -0.044 nan 8.280 nan 0.000 0.515 262 P HA -0.197 nan 4.420 nan 0.000 0.213 262 P C 1.877 179.208 177.300 0.051 0.000 1.170 262 P CA 0.867 64.015 63.100 0.079 0.000 0.902 262 P CB 0.432 32.157 31.700 0.042 0.000 0.789 263 V N 0.169 120.072 119.914 -0.018 0.000 2.282 263 V HA -0.307 3.813 4.120 0.000 0.000 0.249 263 V C 2.541 178.581 176.094 -0.090 0.000 1.057 263 V CA 2.392 64.594 62.300 -0.163 0.000 1.032 263 V CB -1.885 29.770 31.823 -0.280 0.000 0.645 263 V HN 0.127 nan 8.190 nan 0.000 0.447 264 A N -0.460 122.371 122.820 0.018 0.000 1.883 264 A HA -0.314 4.007 4.320 0.000 0.000 0.217 264 A C 2.191 179.906 177.584 0.218 0.000 1.186 264 A CA 2.597 54.681 52.037 0.078 0.000 0.624 264 A CB -0.619 18.384 19.000 0.005 0.000 0.822 264 A HN 0.479 nan 8.150 nan 0.000 0.444 265 M N -0.221 119.549 119.600 0.283 0.000 2.082 265 M HA -0.170 4.310 4.480 0.000 0.000 0.258 265 M C 2.127 178.475 176.300 0.080 0.000 1.069 265 M CA 2.018 57.405 55.300 0.145 0.000 1.102 265 M CB -0.635 32.005 32.600 0.066 0.000 1.336 265 M HN 0.464 nan 8.290 nan 0.000 0.404 266 M N -0.586 119.055 119.600 0.069 0.000 2.080 266 M HA -0.273 4.207 4.480 0.000 0.000 0.260 266 M C 2.059 178.412 176.300 0.088 0.000 1.068 266 M CA 1.914 57.258 55.300 0.074 0.000 1.109 266 M CB -0.721 31.927 32.600 0.080 0.000 1.342 266 M HN 0.223 nan 8.290 nan 0.000 0.405 267 K N 0.431 120.873 120.400 0.070 0.000 2.152 267 K HA -0.117 4.203 4.320 0.000 0.000 0.206 267 K C 2.120 178.788 176.600 0.113 0.000 1.048 267 K CA 1.436 57.778 56.287 0.092 0.000 0.933 267 K CB -0.317 32.217 32.500 0.056 0.000 0.721 267 K HN 0.325 nan 8.250 nan 0.000 0.447 268 A N 1.056 123.943 122.820 0.111 0.000 1.855 268 A HA -0.119 4.201 4.320 0.000 0.000 0.215 268 A C 2.392 180.036 177.584 0.099 0.000 1.191 268 A CA 1.418 53.522 52.037 0.112 0.000 0.613 268 A CB -0.707 18.358 19.000 0.108 0.000 0.829 268 A HN 0.064 nan 8.150 nan 0.000 0.442 269 V N 0.446 120.404 119.914 0.075 0.000 2.392 269 V HA -0.302 3.818 4.120 0.000 0.000 0.249 269 V C 2.709 178.847 176.094 0.073 0.000 1.059 269 V CA 2.087 64.420 62.300 0.055 0.000 1.051 269 V CB -0.897 30.947 31.823 0.035 0.000 0.658 269 V HN 0.569 nan 8.190 nan 0.000 0.455 270 Q N -0.046 119.827 119.800 0.122 0.000 2.050 270 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 270 Q C 2.532 178.643 176.000 0.185 0.000 0.980 270 Q CA 1.928 57.842 55.803 0.184 0.000 0.840 270 Q CB -0.583 28.283 28.738 0.215 0.000 0.898 270 Q HN 0.657 nan 8.270 nan 0.000 0.424 271 A N 0.702 123.654 122.820 0.219 0.000 1.892 271 A HA -0.161 4.159 4.320 0.000 0.000 0.218 271 A C 2.437 180.139 177.584 0.197 0.000 1.188 271 A CA 1.830 54.036 52.037 0.281 0.000 0.631 271 A CB -0.776 18.346 19.000 0.205 0.000 0.822 271 A HN 0.219 nan 8.150 nan 0.000 0.447 272 V N -0.771 119.223 119.914 0.133 0.000 2.358 272 V HA -0.182 3.938 4.120 0.000 0.000 0.246 272 V C 2.503 178.598 176.094 0.002 0.000 1.047 272 V CA 1.873 64.239 62.300 0.111 0.000 1.035 272 V CB -0.578 31.313 31.823 0.113 0.000 0.658 272 V HN 0.369 nan 8.190 nan 0.000 0.452 273 V N -0.800 119.071 119.914 -0.071 0.000 2.346 273 V HA -0.137 3.983 4.120 0.000 0.000 0.244 273 V C 2.284 178.174 176.094 -0.340 0.000 1.037 273 V CA 1.700 63.860 62.300 -0.233 0.000 1.029 273 V CB -0.663 30.969 31.823 -0.317 0.000 0.663 273 V HN 0.591 nan 8.190 nan 0.000 0.454 274 H N -1.247 117.692 119.070 -0.218 0.000 2.520 274 H HA 0.145 4.701 4.556 0.000 0.000 0.279 274 H C 1.304 176.371 175.328 -0.434 0.000 0.990 274 H CA 1.014 56.823 56.048 -0.398 0.000 1.288 274 H CB 0.339 29.721 29.762 -0.633 0.000 1.446 274 H HN 0.511 nan 8.280 nan 0.000 0.538 275 H N 0.137 119.287 119.070 0.134 0.000 2.674 275 H HA 0.127 4.683 4.556 0.000 0.000 0.274 275 H C 0.249 175.623 175.328 0.077 0.000 1.121 275 H CA -0.314 55.793 56.048 0.097 0.000 1.132 275 H CB 0.467 30.286 29.762 0.095 0.000 1.606 275 H HN 0.146 nan 8.280 nan 0.000 0.558 276 N N 1.504 120.275 118.700 0.118 0.000 2.708 276 N HA -0.174 4.566 4.740 0.000 0.000 0.251 276 N C 0.113 175.743 175.510 0.199 0.000 1.123 276 N CA 0.721 53.836 53.050 0.109 0.000 0.739 276 N CB -0.628 37.912 38.487 0.089 0.000 1.113 276 N HN 0.476 nan 8.380 nan 0.000 0.561 277 E N 0.309 120.638 120.200 0.214 0.000 2.438 277 E HA 0.047 4.397 4.350 0.000 0.000 0.261 277 E C 0.975 177.761 176.600 0.310 0.000 1.103 277 E CA 0.499 57.029 56.400 0.217 0.000 0.959 277 E CB 0.439 30.249 29.700 0.184 0.000 0.958 277 E HN 0.438 nan 8.360 nan 0.000 0.447 278 T N -2.126 112.539 114.554 0.185 0.000 2.902 278 T HA 0.475 4.825 4.350 0.000 0.000 0.280 278 T C 1.193 175.867 174.700 -0.044 0.000 0.992 278 T CA -0.247 61.857 62.100 0.007 0.000 1.015 278 T CB 1.495 70.291 68.868 -0.121 0.000 1.044 278 T HN 0.376 nan 8.240 nan 0.000 0.520 279 A N 1.251 123.910 122.820 -0.268 0.000 1.908 279 A HA -0.099 4.221 4.320 0.000 0.000 0.218 279 A C 1.979 179.539 177.584 -0.040 0.000 1.181 279 A CA 1.858 53.821 52.037 -0.124 0.000 0.627 279 A CB -1.041 17.825 19.000 -0.224 0.000 0.818 279 A HN 0.903 nan 8.150 nan 0.000 0.445 280 D N -0.742 119.612 120.400 -0.077 0.000 2.084 280 D HA -0.101 4.540 4.640 0.000 0.000 0.196 280 D C 2.181 178.525 176.300 0.072 0.000 0.985 280 D CA 0.847 54.854 54.000 0.011 0.000 0.826 280 D CB -0.380 40.398 40.800 -0.036 0.000 0.978 280 D HN 0.113 nan 8.370 nan 0.000 0.456 281 R N 0.812 121.332 120.500 0.033 0.000 2.096 281 R HA -0.092 4.248 4.340 0.000 0.000 0.240 281 R C 2.128 178.473 176.300 0.076 0.000 1.139 281 R CA 1.316 57.445 56.100 0.048 0.000 0.952 281 R CB -0.990 29.335 30.300 0.043 0.000 0.854 281 R HN 0.198 nan 8.270 nan 0.000 0.436 282 A N -0.284 122.594 122.820 0.097 0.000 1.902 282 A HA -0.208 4.112 4.320 0.000 0.000 0.217 282 A C 2.103 179.780 177.584 0.155 0.000 1.181 282 A CA 1.321 53.430 52.037 0.120 0.000 0.623 282 A CB -0.835 18.241 19.000 0.126 0.000 0.818 282 A HN 0.415 nan 8.150 nan 0.000 0.443 283 Y N 1.071 121.393 120.300 0.038 0.000 2.207 283 Y HA -0.211 4.339 4.550 0.000 0.000 0.287 283 Y C 2.156 178.126 175.900 0.117 0.000 1.156 283 Y CA 2.128 60.272 58.100 0.072 0.000 1.182 283 Y CB -0.300 38.173 38.460 0.021 0.000 0.979 283 Y HN 0.518 nan 8.280 nan 0.000 0.521 284 E N -0.578 119.633 120.200 0.019 0.000 2.152 284 E HA -0.172 4.178 4.350 0.000 0.000 0.192 284 E C 2.165 178.719 176.600 -0.077 0.000 0.983 284 E CA 0.690 57.046 56.400 -0.073 0.000 0.818 284 E CB -0.263 29.429 29.700 -0.013 0.000 0.758 284 E HN 0.341 nan 8.360 nan 0.000 0.467 285 L N 0.593 121.810 121.223 -0.010 0.000 2.131 285 L HA -0.194 4.146 4.340 0.000 0.000 0.210 285 L C 2.100 178.958 176.870 -0.020 0.000 1.092 285 L CA 1.775 56.613 54.840 -0.003 0.000 0.759 285 L CB -0.502 41.584 42.059 0.046 0.000 0.903 285 L HN 0.232 nan 8.230 nan 0.000 0.435 286 Y N 0.181 120.385 120.300 -0.161 0.000 2.286 286 Y HA -0.110 4.440 4.550 0.000 0.000 0.293 286 Y C 2.355 178.070 175.900 -0.308 0.000 1.124 286 Y CA 1.289 59.266 58.100 -0.204 0.000 1.178 286 Y CB -0.161 38.188 38.460 -0.185 0.000 1.010 286 Y HN 0.098 nan 8.280 nan 0.000 0.536 287 L N 0.003 120.943 121.223 -0.472 0.000 2.291 287 L HA -0.117 4.223 4.340 0.000 0.000 0.214 287 L C 2.492 179.137 176.870 -0.376 0.000 1.120 287 L CA 1.244 55.771 54.840 -0.522 0.000 0.799 287 L CB -0.671 41.144 42.059 -0.406 0.000 0.925 287 L HN 0.338 nan 8.230 nan 0.000 0.446 288 S N -1.561 113.978 115.700 -0.269 0.000 2.461 288 S HA -0.009 4.461 4.470 0.000 0.000 0.228 288 S C 0.761 175.233 174.600 -0.212 0.000 1.005 288 S CA 0.141 58.224 58.200 -0.194 0.000 0.942 288 S CB 0.044 63.170 63.200 -0.123 0.000 0.776 288 S HN 0.362 nan 8.310 nan 0.000 0.514 289 E N 0.000 120.032 120.200 -0.280 0.000 2.725 289 E HA 0.000 4.350 4.350 0.000 0.000 0.291 289 E CA 0.000 56.233 56.400 -0.278 0.000 0.976 289 E CB 0.000 29.590 29.700 -0.183 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440