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 2h6k_1_B DATA FIRST_RESID 29 DATA SEQUENCE TPVKPNYALK FTLAGHTKAV SSVKFSPNGE WLASSSADKL IKIWGAYDGK DATA SEQUENCE FEKTISGHKL GISDVAWSSD SNLLVSASDD KTLKIWDVSS GKCLKTLKGH DATA SEQUENCE SNYVFCCNFN PQSNLIVSGS FDESVRIWDV KTGKCLKTLP AHSDPVSAVH DATA SEQUENCE FNRDGSLIVS SSYDGLCRIW DTASGQCLKT LIDDDNPPVS FVKFSPNGKY DATA SEQUENCE ILAATLDNTL KLWDYSKGKC LKTYTGHKNE KYCIFANFSV TGGKWIVSGS DATA SEQUENCE EDNLVYIWNL QTKEIVQKLQ GHTDVVISTA CHPTENIIAS AALENDKTIK DATA SEQUENCE LWKSDC 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 29 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.735 174.700 0.058 0.000 1.109 29 T CA 0.000 62.109 62.100 0.015 0.000 1.349 29 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 30 P HA 0.437 nan 4.420 nan 0.000 0.271 30 P C 0.976 178.442 177.300 0.278 0.000 1.220 30 P CA -0.594 62.628 63.100 0.202 0.000 0.768 30 P CB 0.714 32.623 31.700 0.349 0.000 0.848 31 V N 1.968 122.006 119.914 0.206 0.000 2.453 31 V HA -0.078 4.043 4.120 0.002 0.000 0.247 31 V C 0.830 177.058 176.094 0.223 0.000 1.048 31 V CA 1.578 63.995 62.300 0.195 0.000 1.049 31 V CB -0.691 31.195 31.823 0.104 0.000 0.672 31 V HN 0.604 nan 8.190 nan 0.000 0.457 32 K N -0.199 120.294 120.400 0.155 0.000 2.523 32 K HA 0.436 4.757 4.320 0.002 0.000 0.257 32 K C -2.872 173.692 176.600 -0.061 0.000 0.932 32 K CA -1.598 54.655 56.287 -0.058 0.000 0.812 32 K CB 2.770 35.212 32.500 -0.096 0.000 1.326 32 K HN -0.059 nan 8.250 nan 0.000 0.433 33 P HA 0.164 nan 4.420 nan 0.000 0.279 33 P C -0.883 176.321 177.300 -0.160 0.000 1.276 33 P CA -0.418 62.592 63.100 -0.149 0.000 0.801 33 P CB 0.482 32.050 31.700 -0.219 0.000 1.127 34 N N -1.102 117.486 118.700 -0.187 0.000 2.571 34 N HA 0.055 4.796 4.740 0.002 0.000 0.298 34 N C -0.895 174.546 175.510 -0.115 0.000 1.671 34 N CA -0.610 52.364 53.050 -0.127 0.000 0.900 34 N CB -1.072 37.361 38.487 -0.090 0.000 1.365 34 N HN 0.177 nan 8.380 nan 0.000 0.493 35 Y N 1.591 121.862 120.300 -0.050 0.000 2.865 35 Y HA 0.172 4.723 4.550 0.002 0.000 0.338 35 Y C 1.066 177.037 175.900 0.118 0.000 1.269 35 Y CA 0.519 58.637 58.100 0.031 0.000 1.585 35 Y CB 0.255 38.684 38.460 -0.052 0.000 1.224 35 Y HN 0.409 nan 8.280 nan 0.000 0.554 36 A N 4.168 127.175 122.820 0.312 0.000 2.401 36 A HA 0.603 4.924 4.320 0.002 0.000 0.310 36 A C -1.390 176.341 177.584 0.245 0.000 1.075 36 A CA -0.966 51.225 52.037 0.257 0.000 0.746 36 A CB 1.109 20.154 19.000 0.074 0.000 1.277 36 A HN 0.649 nan 8.150 nan 0.000 0.425 37 L N 1.681 122.948 121.223 0.073 0.000 2.477 37 L HA 0.283 4.624 4.340 0.002 0.000 0.272 37 L C 0.793 177.446 176.870 -0.362 0.000 1.157 37 L CA 0.728 55.315 54.840 -0.422 0.000 0.889 37 L CB 0.181 41.847 42.059 -0.654 0.000 1.158 37 L HN 0.729 nan 8.230 nan 0.000 0.473 38 K N 4.587 124.731 120.400 -0.426 0.000 2.329 38 K HA 0.290 4.611 4.320 0.002 0.000 0.198 38 K C -0.504 175.478 176.600 -1.030 0.000 1.085 38 K CA 0.740 56.639 56.287 -0.647 0.000 0.961 38 K CB 0.373 32.564 32.500 -0.514 0.000 0.971 38 K HN 0.440 nan 8.250 nan 0.000 0.502 39 F N 0.037 119.854 119.950 -0.221 0.000 2.619 39 F HA 0.301 4.829 4.527 0.002 0.000 0.308 39 F C -0.405 175.232 175.800 -0.272 0.000 1.097 39 F CA -0.819 57.070 58.000 -0.185 0.000 0.953 39 F CB 2.115 41.054 39.000 -0.102 0.000 1.287 39 F HN -0.395 nan 8.300 nan 0.000 0.446 40 T N 3.724 118.259 114.554 -0.031 0.000 2.792 40 T HA 0.632 4.983 4.350 0.002 0.000 0.280 40 T C -1.066 173.576 174.700 -0.097 0.000 0.990 40 T CA -0.460 61.563 62.100 -0.129 0.000 0.960 40 T CB 1.004 69.782 68.868 -0.149 0.000 0.939 40 T HN 0.188 nan 8.240 nan 0.000 0.439 41 L N 3.450 124.542 121.223 -0.218 0.000 2.277 41 L HA 0.707 5.048 4.340 0.002 0.000 0.284 41 L C 0.301 176.993 176.870 -0.296 0.000 1.028 41 L CA -0.452 54.152 54.840 -0.393 0.000 0.835 41 L CB 0.698 42.163 42.059 -0.990 0.000 1.215 41 L HN 0.789 nan 8.230 nan 0.000 0.425 42 A N 1.585 124.383 122.820 -0.037 0.000 2.325 42 A HA 0.896 5.217 4.320 0.002 0.000 0.333 42 A C 0.778 178.489 177.584 0.211 0.000 1.155 42 A CA 0.415 52.491 52.037 0.065 0.000 0.814 42 A CB 1.405 20.429 19.000 0.039 0.000 1.206 42 A HN 0.854 nan 8.150 nan 0.000 0.482 43 G N -0.132 108.763 108.800 0.158 0.000 3.724 43 G HA2 0.008 3.969 3.960 0.002 0.000 0.212 43 G HA3 0.008 3.969 3.960 0.002 0.000 0.212 43 G C 0.147 175.035 174.900 -0.020 0.000 0.928 43 G CA -0.357 44.767 45.100 0.040 0.000 0.879 43 G HN 0.755 nan 8.290 nan 0.000 0.424 44 H N 1.587 120.745 119.070 0.146 0.000 2.790 44 H HA 0.335 4.892 4.556 0.002 0.000 0.358 44 H C 1.584 176.932 175.328 0.033 0.000 1.103 44 H CA 1.398 57.496 56.048 0.083 0.000 1.426 44 H CB 1.649 31.469 29.762 0.097 0.000 1.424 44 H HN 0.325 nan 8.280 nan 0.000 0.599 45 T N -0.424 114.221 114.554 0.153 0.000 3.023 45 T HA 0.246 4.597 4.350 0.002 0.000 0.253 45 T C 0.598 175.331 174.700 0.055 0.000 1.038 45 T CA -0.078 62.064 62.100 0.071 0.000 0.962 45 T CB 0.890 69.779 68.868 0.036 0.000 1.018 45 T HN 0.339 nan 8.240 nan 0.000 0.521 46 K N 0.418 120.855 120.400 0.061 0.000 2.372 46 K HA 0.759 5.080 4.320 0.002 0.000 0.251 46 K C -0.514 176.084 176.600 -0.003 0.000 1.055 46 K CA -1.121 55.178 56.287 0.019 0.000 0.879 46 K CB 1.869 34.369 32.500 -0.000 0.000 1.384 46 K HN 0.143 nan 8.250 nan 0.000 0.465 47 A N 0.985 123.786 122.820 -0.031 0.000 2.603 47 A HA 0.051 4.372 4.320 0.002 0.000 0.235 47 A C 0.132 177.643 177.584 -0.122 0.000 1.035 47 A CA 0.080 52.077 52.037 -0.066 0.000 0.755 47 A CB -0.272 18.686 19.000 -0.070 0.000 0.954 47 A HN 0.340 nan 8.150 nan 0.000 0.511 48 V N 3.089 122.916 119.914 -0.145 0.000 2.649 48 V HA 0.291 4.412 4.120 0.002 0.000 0.292 48 V C 1.429 177.423 176.094 -0.165 0.000 1.055 48 V CA 0.655 62.822 62.300 -0.222 0.000 1.023 48 V CB 1.347 33.063 31.823 -0.177 0.000 0.992 48 V HN 1.238 nan 8.190 nan 0.000 0.480 49 S N 1.511 117.112 115.700 -0.166 0.000 2.527 49 S HA 0.219 4.690 4.470 0.002 0.000 0.227 49 S C 0.670 175.257 174.600 -0.022 0.000 1.059 49 S CA 0.322 58.471 58.200 -0.085 0.000 0.919 49 S CB 0.509 63.644 63.200 -0.108 0.000 0.805 49 S HN 0.706 nan 8.310 nan 0.000 0.500 50 S N 0.516 116.141 115.700 -0.124 0.000 2.543 50 S HA 0.601 5.072 4.470 0.002 0.000 0.273 50 S C -1.346 173.104 174.600 -0.250 0.000 1.152 50 S CA -0.418 57.621 58.200 -0.269 0.000 0.910 50 S CB 1.593 64.670 63.200 -0.205 0.000 1.105 50 S HN 0.964 nan 8.310 nan 0.000 0.465 51 V N 2.100 121.815 119.914 -0.332 0.000 2.604 51 V HA 0.875 4.996 4.120 0.002 0.000 0.305 51 V C -1.228 174.738 176.094 -0.212 0.000 1.043 51 V CA -0.770 61.401 62.300 -0.216 0.000 0.888 51 V CB 1.870 33.565 31.823 -0.214 0.000 0.995 51 V HN 0.733 nan 8.190 nan 0.000 0.429 52 K N 3.518 123.885 120.400 -0.054 0.000 2.513 52 K HA 0.554 4.875 4.320 0.002 0.000 0.251 52 K C -1.468 175.281 176.600 0.248 0.000 0.939 52 K CA -0.282 56.082 56.287 0.130 0.000 0.793 52 K CB 2.406 35.106 32.500 0.333 0.000 1.241 52 K HN 0.681 nan 8.250 nan 0.000 0.431 53 F N 1.510 121.577 119.950 0.196 0.000 2.399 53 F HA 0.096 4.623 4.527 0.001 0.000 0.342 53 F C 1.491 177.044 175.800 -0.412 0.000 1.106 53 F CA 0.062 58.056 58.000 -0.010 0.000 1.196 53 F CB 0.794 39.725 39.000 -0.116 0.000 1.163 53 F HN 0.413 nan 8.300 nan 0.000 0.547 54 S N 2.982 118.222 115.700 -0.766 0.000 2.560 54 S HA 0.111 4.582 4.470 0.002 0.000 0.284 54 S C -1.981 172.258 174.600 -0.601 0.000 1.327 54 S CA -1.021 56.270 58.200 -1.515 0.000 1.055 54 S CB 0.872 63.132 63.200 -1.566 0.000 0.868 54 S HN 0.405 nan 8.310 nan 0.000 0.506 55 P HA -0.142 nan 4.420 nan 0.000 0.218 55 P C 1.023 178.207 177.300 -0.194 0.000 1.146 55 P CA 1.298 64.287 63.100 -0.186 0.000 0.813 55 P CB -0.184 31.470 31.700 -0.076 0.000 0.778 56 N N -1.238 117.331 118.700 -0.218 0.000 2.461 56 N HA 0.033 4.774 4.740 0.002 0.000 0.188 56 N C 1.303 176.706 175.510 -0.178 0.000 1.134 56 N CA 0.982 53.941 53.050 -0.151 0.000 0.878 56 N CB -1.119 37.313 38.487 -0.092 0.000 0.972 56 N HN 0.166 nan 8.380 nan 0.000 0.456 57 G N 0.027 108.649 108.800 -0.297 0.000 2.179 57 G HA2 -0.337 3.624 3.960 0.002 0.000 0.260 57 G HA3 -0.337 3.624 3.960 0.002 0.000 0.260 57 G C 0.783 175.553 174.900 -0.216 0.000 0.977 57 G CA 0.502 45.395 45.100 -0.345 0.000 0.641 57 G HN 0.486 nan 8.290 nan 0.000 0.533 58 E N -1.357 118.613 120.200 -0.384 0.000 2.230 58 E HA 0.106 4.457 4.350 0.002 0.000 0.192 58 E C 0.604 176.632 176.600 -0.953 0.000 0.987 58 E CA 0.648 56.593 56.400 -0.758 0.000 0.841 58 E CB 0.198 29.214 29.700 -1.140 0.000 0.783 58 E HN 0.715 nan 8.360 nan 0.000 0.481 59 W N 0.287 121.543 121.300 -0.073 0.000 2.950 59 W HA 0.490 5.151 4.660 0.002 0.000 0.340 59 W C -0.895 175.717 176.519 0.154 0.000 1.139 59 W CA -1.053 56.321 57.345 0.049 0.000 1.188 59 W CB 1.023 30.541 29.460 0.098 0.000 1.426 59 W HN -0.185 nan 8.180 nan 0.000 0.531 60 L N 2.569 124.100 121.223 0.512 0.000 2.341 60 L HA 0.856 5.197 4.340 0.002 0.000 0.278 60 L C -0.331 176.866 176.870 0.546 0.000 1.005 60 L CA -0.564 54.469 54.840 0.322 0.000 0.818 60 L CB 1.166 43.223 42.059 -0.003 0.000 1.259 60 L HN 0.518 nan 8.230 nan 0.000 0.418 61 A N 3.169 126.307 122.820 0.530 0.000 2.312 61 A HA 0.817 5.138 4.320 0.002 0.000 0.326 61 A C -0.523 177.184 177.584 0.204 0.000 1.172 61 A CA -0.119 52.090 52.037 0.288 0.000 0.821 61 A CB 0.873 19.831 19.000 -0.070 0.000 1.166 61 A HN 0.804 nan 8.150 nan 0.000 0.493 62 S N 1.032 116.889 115.700 0.263 0.000 2.526 62 S HA 0.809 5.280 4.470 0.002 0.000 0.293 62 S C -0.288 174.386 174.600 0.123 0.000 1.092 62 S CA -0.056 58.277 58.200 0.222 0.000 0.980 62 S CB 1.524 65.004 63.200 0.466 0.000 1.048 62 S HN 1.634 nan 8.310 nan 0.000 0.483 63 S N 0.982 116.652 115.700 -0.050 0.000 2.607 63 S HA 0.886 5.357 4.470 0.002 0.000 0.303 63 S C -0.429 173.996 174.600 -0.292 0.000 1.086 63 S CA -0.663 57.467 58.200 -0.117 0.000 0.995 63 S CB 1.590 64.735 63.200 -0.093 0.000 1.084 63 S HN 1.246 nan 8.310 nan 0.000 0.507 64 S N -0.276 115.259 115.700 -0.276 0.000 2.579 64 S HA 0.644 5.115 4.470 0.002 0.000 0.272 64 S C 0.773 175.280 174.600 -0.156 0.000 1.141 64 S CA -0.190 57.819 58.200 -0.318 0.000 0.843 64 S CB 1.054 63.914 63.200 -0.568 0.000 1.122 64 S HN 1.520 nan 8.310 nan 0.000 0.468 65 A N 1.631 124.375 122.820 -0.128 0.000 2.131 65 A HA -0.068 4.253 4.320 0.002 0.000 0.220 65 A C 1.343 178.898 177.584 -0.049 0.000 1.158 65 A CA 2.041 54.026 52.037 -0.088 0.000 0.665 65 A CB -0.913 18.045 19.000 -0.071 0.000 0.795 65 A HN 0.920 nan 8.150 nan 0.000 0.460 66 D N -1.161 119.226 120.400 -0.021 0.000 2.352 66 D HA -0.055 4.586 4.640 0.002 0.000 0.232 66 D C 0.609 176.929 176.300 0.033 0.000 1.055 66 D CA 0.603 54.619 54.000 0.027 0.000 0.891 66 D CB -0.504 40.347 40.800 0.084 0.000 0.897 66 D HN 0.537 nan 8.370 nan 0.000 0.529 67 K N -1.642 118.766 120.400 0.013 0.000 3.512 67 K HA -0.160 4.161 4.320 0.002 0.000 0.309 67 K C -0.287 176.349 176.600 0.061 0.000 1.350 67 K CA 0.654 56.965 56.287 0.041 0.000 0.960 67 K CB -1.830 30.706 32.500 0.060 0.000 1.290 67 K HN 0.300 nan 8.250 nan 0.000 0.454 68 L N 1.136 122.394 121.223 0.058 0.000 2.334 68 L HA 0.598 4.939 4.340 0.002 0.000 0.273 68 L C 0.226 177.133 176.870 0.062 0.000 1.013 68 L CA -1.184 53.685 54.840 0.048 0.000 0.816 68 L CB 1.480 43.588 42.059 0.083 0.000 1.278 68 L HN -0.018 nan 8.230 nan 0.000 0.431 69 I N 1.949 122.464 120.570 -0.092 0.000 2.412 69 I HA 0.364 4.535 4.170 0.002 0.000 0.296 69 I C -0.316 175.724 176.117 -0.128 0.000 0.987 69 I CA -0.450 60.777 61.300 -0.121 0.000 1.180 69 I CB 1.597 39.367 38.000 -0.383 0.000 1.340 69 I HN 0.493 nan 8.210 nan 0.000 0.455 70 K N 6.150 126.535 120.400 -0.024 0.000 2.318 70 K HA 0.656 4.977 4.320 0.002 0.000 0.249 70 K C -1.271 175.131 176.600 -0.330 0.000 0.942 70 K CA -0.836 55.295 56.287 -0.260 0.000 0.808 70 K CB 2.535 34.812 32.500 -0.372 0.000 1.189 70 K HN 0.317 nan 8.250 nan 0.000 0.428 71 I N 1.795 122.001 120.570 -0.607 0.000 2.441 71 I HA 0.423 4.594 4.170 0.002 0.000 0.295 71 I C -1.011 174.782 176.117 -0.540 0.000 0.994 71 I CA -0.835 60.237 61.300 -0.380 0.000 1.144 71 I CB 0.904 38.668 38.000 -0.394 0.000 1.314 71 I HN 0.591 nan 8.210 nan 0.000 0.445 72 W N 2.701 124.056 121.300 0.091 0.000 2.936 72 W HA 0.660 5.321 4.660 0.002 0.000 0.338 72 W C 0.501 177.204 176.519 0.306 0.000 1.121 72 W CA -1.074 56.348 57.345 0.128 0.000 1.209 72 W CB 1.142 30.661 29.460 0.098 0.000 1.420 72 W HN 0.670 nan 8.180 nan 0.000 0.516 73 G N 0.756 109.835 108.800 0.465 0.000 2.313 73 G HA2 0.352 4.313 3.960 0.002 0.000 0.250 73 G HA3 0.352 4.313 3.960 0.002 0.000 0.250 73 G C 0.814 175.777 174.900 0.105 0.000 1.281 73 G CA 0.184 45.437 45.100 0.255 0.000 0.917 73 G HN 0.831 nan 8.290 nan 0.000 0.501 74 A N 2.678 125.457 122.820 -0.069 0.000 2.015 74 A HA 0.008 4.329 4.320 0.002 0.000 0.219 74 A C 1.718 179.141 177.584 -0.267 0.000 1.163 74 A CA 1.243 53.221 52.037 -0.099 0.000 0.646 74 A CB -0.226 18.636 19.000 -0.231 0.000 0.806 74 A HN 0.748 nan 8.150 nan 0.000 0.448 75 Y N -0.155 120.146 120.300 0.002 0.000 2.479 75 Y HA 0.075 4.626 4.550 0.002 0.000 0.283 75 Y C 1.715 177.547 175.900 -0.112 0.000 1.109 75 Y CA 0.624 58.707 58.100 -0.027 0.000 1.239 75 Y CB 0.047 38.469 38.460 -0.065 0.000 1.108 75 Y HN 0.529 nan 8.280 nan 0.000 0.548 76 D N -2.176 118.120 120.400 -0.174 0.000 2.441 76 D HA 0.189 4.830 4.640 0.002 0.000 0.210 76 D C 1.777 177.466 176.300 -1.020 0.000 1.102 76 D CA 0.588 54.201 54.000 -0.645 0.000 0.840 76 D CB -0.018 40.634 40.800 -0.247 0.000 0.990 76 D HN 0.218 nan 8.370 nan 0.000 0.505 77 G N 0.730 109.241 108.800 -0.481 0.000 2.166 77 G HA2 -0.357 3.604 3.960 0.002 0.000 0.260 77 G HA3 -0.357 3.604 3.960 0.002 0.000 0.260 77 G C 0.047 174.983 174.900 0.061 0.000 0.986 77 G CA 0.340 45.309 45.100 -0.219 0.000 0.683 77 G HN 0.443 nan 8.290 nan 0.000 0.527 78 K N -0.241 120.197 120.400 0.063 0.000 2.322 78 K HA 0.356 4.677 4.320 0.002 0.000 0.283 78 K C 0.415 177.197 176.600 0.304 0.000 1.042 78 K CA -0.825 55.569 56.287 0.178 0.000 0.958 78 K CB 0.673 33.229 32.500 0.092 0.000 0.984 78 K HN 0.171 nan 8.250 nan 0.000 0.473 79 F N 2.955 123.014 119.950 0.182 0.000 2.623 79 F HA -0.124 4.404 4.527 0.002 0.000 0.383 79 F C 1.230 176.945 175.800 -0.142 0.000 1.077 79 F CA 0.572 58.496 58.000 -0.125 0.000 1.268 79 F CB 0.595 39.454 39.000 -0.235 0.000 1.053 79 F HN 0.646 nan 8.300 nan 0.000 0.571 80 E N 4.437 123.990 120.200 -1.079 0.000 2.182 80 E HA 0.184 4.535 4.350 0.002 0.000 0.195 80 E C -0.644 175.257 176.600 -1.166 0.000 0.933 80 E CA 0.773 56.688 56.400 -0.808 0.000 0.940 80 E CB 0.196 29.592 29.700 -0.507 0.000 0.945 80 E HN 0.641 nan 8.360 nan 0.000 0.477 81 K N -1.521 118.028 120.400 -1.419 0.000 2.579 81 K HA 0.475 4.796 4.320 0.002 0.000 0.284 81 K C -1.356 174.839 176.600 -0.676 0.000 0.990 81 K CA -0.818 54.892 56.287 -0.962 0.000 0.880 81 K CB 1.533 33.717 32.500 -0.527 0.000 1.488 81 K HN -0.102 nan 8.250 nan 0.000 0.425 82 T N 1.835 116.272 114.554 -0.195 0.000 2.829 82 T HA 0.496 4.847 4.350 0.002 0.000 0.282 82 T C -0.345 174.214 174.700 -0.235 0.000 0.990 82 T CA -0.606 61.414 62.100 -0.132 0.000 1.028 82 T CB 0.432 69.294 68.868 -0.011 0.000 0.951 82 T HN 0.399 nan 8.240 nan 0.000 0.460 83 I N 3.346 123.717 120.570 -0.332 0.000 2.382 83 I HA 0.399 4.570 4.170 0.002 0.000 0.286 83 I C 0.219 176.027 176.117 -0.515 0.000 1.002 83 I CA -0.495 60.505 61.300 -0.501 0.000 1.135 83 I CB 1.471 39.005 38.000 -0.777 0.000 1.288 83 I HN 0.663 nan 8.210 nan 0.000 0.448 84 S N 3.378 118.876 115.700 -0.337 0.000 2.599 84 S HA 0.934 5.406 4.470 0.002 0.000 0.294 84 S C 0.164 174.804 174.600 0.067 0.000 1.094 84 S CA 0.092 58.209 58.200 -0.138 0.000 0.931 84 S CB 2.435 65.603 63.200 -0.053 0.000 1.093 84 S HN 0.939 nan 8.310 nan 0.000 0.488 85 G N 0.300 109.201 108.800 0.168 0.000 3.617 85 G HA2 0.020 3.981 3.960 0.002 0.000 0.217 85 G HA3 0.020 3.981 3.960 0.002 0.000 0.217 85 G C -0.115 174.872 174.900 0.145 0.000 0.967 85 G CA -0.548 44.687 45.100 0.224 0.000 0.878 85 G HN 0.765 nan 8.290 nan 0.000 0.439 86 H N 1.162 120.374 119.070 0.236 0.000 2.871 86 H HA 0.257 4.814 4.556 0.002 0.000 0.355 86 H C 1.007 176.380 175.328 0.076 0.000 1.092 86 H CA 0.796 56.928 56.048 0.140 0.000 1.420 86 H CB 1.336 31.179 29.762 0.135 0.000 1.400 86 H HN 0.257 nan 8.280 nan 0.000 0.604 87 K N 1.663 122.186 120.400 0.205 0.000 2.356 87 K HA 0.215 4.536 4.320 0.002 0.000 0.195 87 K C 0.275 176.924 176.600 0.082 0.000 1.037 87 K CA 0.446 56.800 56.287 0.112 0.000 1.014 87 K CB 0.672 33.224 32.500 0.088 0.000 0.815 87 K HN 0.303 nan 8.250 nan 0.000 0.507 88 L N -1.439 119.830 121.223 0.077 0.000 2.301 88 L HA 0.414 4.755 4.340 0.002 0.000 0.249 88 L C 0.403 177.251 176.870 -0.038 0.000 1.069 88 L CA -1.454 53.391 54.840 0.009 0.000 0.865 88 L CB 1.101 43.155 42.059 -0.010 0.000 1.467 88 L HN -0.041 nan 8.230 nan 0.000 0.419 89 G N 0.348 109.093 108.800 -0.090 0.000 2.647 89 G HA2 0.322 4.283 3.960 0.002 0.000 0.234 89 G HA3 0.322 4.283 3.960 0.002 0.000 0.234 89 G C -0.596 174.197 174.900 -0.178 0.000 1.252 89 G CA -0.143 44.884 45.100 -0.122 0.000 0.846 89 G HN 0.351 nan 8.290 nan 0.000 0.589 90 I N 0.410 120.879 120.570 -0.169 0.000 2.404 90 I HA 0.180 4.351 4.170 0.002 0.000 0.293 90 I C 0.830 176.837 176.117 -0.183 0.000 0.992 90 I CA -0.432 60.746 61.300 -0.203 0.000 1.149 90 I CB 2.214 40.125 38.000 -0.148 0.000 1.315 90 I HN 0.456 nan 8.210 nan 0.000 0.446 91 S N 2.320 117.896 115.700 -0.205 0.000 2.503 91 S HA 0.124 4.595 4.470 0.002 0.000 0.215 91 S C -0.077 174.420 174.600 -0.173 0.000 1.003 91 S CA 0.221 58.261 58.200 -0.267 0.000 0.910 91 S CB -0.004 62.907 63.200 -0.482 0.000 0.790 91 S HN 0.707 nan 8.310 nan 0.000 0.514 92 D N -0.572 119.778 120.400 -0.084 0.000 2.663 92 D HA 0.480 5.122 4.640 0.002 0.000 0.233 92 D C -1.742 174.574 176.300 0.026 0.000 1.240 92 D CA -0.248 53.773 54.000 0.035 0.000 0.774 92 D CB 2.162 43.025 40.800 0.105 0.000 1.443 92 D HN -0.059 nan 8.370 nan 0.000 0.441 93 V N 0.683 120.620 119.914 0.037 0.000 2.971 93 V HA 0.975 5.096 4.120 0.002 0.000 0.309 93 V C -1.544 174.590 176.094 0.067 0.000 1.130 93 V CA -0.115 62.198 62.300 0.022 0.000 0.964 93 V CB 1.709 33.492 31.823 -0.067 0.000 1.029 93 V HN 0.860 nan 8.190 nan 0.000 0.427 94 A N 4.360 127.241 122.820 0.101 0.000 2.572 94 A HA 0.846 5.167 4.320 0.002 0.000 0.295 94 A C -1.964 175.800 177.584 0.300 0.000 1.072 94 A CA -0.610 51.580 52.037 0.255 0.000 0.691 94 A CB 1.297 20.520 19.000 0.372 0.000 1.291 94 A HN 0.869 nan 8.150 nan 0.000 0.404 95 W N 1.440 122.940 121.300 0.333 0.000 2.449 95 W HA 0.536 5.196 4.660 0.001 0.000 0.331 95 W C 1.009 177.500 176.519 -0.046 0.000 1.119 95 W CA 0.218 57.669 57.345 0.177 0.000 1.240 95 W CB 1.716 31.247 29.460 0.118 0.000 1.251 95 W HN 0.854 nan 8.180 nan 0.000 0.576 96 S N 0.342 115.839 115.700 -0.338 0.000 2.600 96 S HA 0.123 4.594 4.470 0.002 0.000 0.265 96 S C 0.938 175.446 174.600 -0.152 0.000 1.325 96 S CA -0.386 57.359 58.200 -0.758 0.000 1.002 96 S CB 1.287 63.907 63.200 -0.968 0.000 0.921 96 S HN 0.451 nan 8.310 nan 0.000 0.554 97 S N 1.164 116.786 115.700 -0.131 0.000 2.399 97 S HA -0.106 4.365 4.470 0.002 0.000 0.231 97 S C 1.343 175.929 174.600 -0.023 0.000 1.022 97 S CA 1.352 59.534 58.200 -0.031 0.000 0.983 97 S CB -0.594 62.592 63.200 -0.024 0.000 0.803 97 S HN 0.954 nan 8.310 nan 0.000 0.480 98 D N 0.360 120.740 120.400 -0.033 0.000 2.328 98 D HA 0.132 4.773 4.640 0.002 0.000 0.226 98 D C 0.402 176.725 176.300 0.038 0.000 1.066 98 D CA 0.376 54.374 54.000 -0.002 0.000 0.861 98 D CB -0.454 40.344 40.800 -0.004 0.000 0.912 98 D HN 0.103 nan 8.370 nan 0.000 0.521 99 S N -0.738 115.006 115.700 0.072 0.000 3.270 99 S HA -0.217 4.255 4.470 0.002 0.000 0.293 99 S C 0.887 175.683 174.600 0.326 0.000 1.278 99 S CA 0.892 59.211 58.200 0.198 0.000 1.038 99 S CB -1.633 61.581 63.200 0.023 0.000 1.218 99 S HN 0.441 nan 8.310 nan 0.000 0.659 100 N N 0.239 119.046 118.700 0.177 0.000 2.392 100 N HA 0.296 5.037 4.740 0.002 0.000 0.177 100 N C 0.289 175.867 175.510 0.113 0.000 1.066 100 N CA 0.615 53.746 53.050 0.134 0.000 0.895 100 N CB 0.172 38.699 38.487 0.067 0.000 0.988 100 N HN 0.514 nan 8.380 nan 0.000 0.457 101 L N 0.651 121.924 121.223 0.084 0.000 2.370 101 L HA 0.537 4.878 4.340 0.002 0.000 0.266 101 L C -0.644 176.274 176.870 0.080 0.000 1.002 101 L CA -0.682 54.202 54.840 0.072 0.000 0.818 101 L CB 2.469 44.548 42.059 0.034 0.000 1.325 101 L HN -0.241 nan 8.230 nan 0.000 0.418 102 L N 1.971 123.281 121.223 0.145 0.000 2.341 102 L HA 0.706 5.047 4.340 0.002 0.000 0.267 102 L C -0.749 176.368 176.870 0.412 0.000 1.009 102 L CA -0.870 54.054 54.840 0.140 0.000 0.819 102 L CB 2.594 44.563 42.059 -0.151 0.000 1.323 102 L HN 0.290 nan 8.230 nan 0.000 0.425 103 V N 1.384 121.521 119.914 0.372 0.000 2.769 103 V HA 0.766 4.887 4.120 0.002 0.000 0.312 103 V C -0.507 175.703 176.094 0.194 0.000 1.061 103 V CA -0.148 62.262 62.300 0.184 0.000 0.931 103 V CB 2.312 34.036 31.823 -0.164 0.000 1.010 103 V HN 0.888 nan 8.190 nan 0.000 0.433 104 S N 4.844 120.699 115.700 0.259 0.000 2.568 104 S HA 0.933 5.404 4.470 0.002 0.000 0.293 104 S C -0.556 174.125 174.600 0.137 0.000 1.089 104 S CA -0.319 58.032 58.200 0.250 0.000 0.945 104 S CB 1.928 65.424 63.200 0.494 0.000 1.077 104 S HN 1.690 nan 8.310 nan 0.000 0.485 105 A N 1.254 124.076 122.820 0.003 0.000 2.304 105 A HA 0.809 5.131 4.320 0.002 0.000 0.314 105 A C -0.151 177.317 177.584 -0.193 0.000 1.187 105 A CA -0.655 51.350 52.037 -0.053 0.000 0.810 105 A CB 1.169 20.171 19.000 0.003 0.000 1.183 105 A HN 0.952 nan 8.150 nan 0.000 0.487 106 S N 0.975 116.519 115.700 -0.260 0.000 2.566 106 S HA 0.422 4.893 4.470 0.002 0.000 0.298 106 S C 0.150 174.680 174.600 -0.116 0.000 1.083 106 S CA -0.540 57.453 58.200 -0.344 0.000 0.978 106 S CB 1.142 63.890 63.200 -0.752 0.000 1.073 106 S HN 0.587 nan 8.310 nan 0.000 0.491 107 D N 1.741 122.053 120.400 -0.146 0.000 2.311 107 D HA -0.096 4.545 4.640 0.002 0.000 0.212 107 D C 1.138 177.519 176.300 0.135 0.000 0.972 107 D CA 1.131 55.087 54.000 -0.074 0.000 0.887 107 D CB -0.191 40.377 40.800 -0.387 0.000 0.915 107 D HN 0.782 nan 8.370 nan 0.000 0.497 108 D N 0.273 120.711 120.400 0.064 0.000 2.378 108 D HA -0.119 4.522 4.640 0.002 0.000 0.227 108 D C 0.402 176.779 176.300 0.128 0.000 1.012 108 D CA 0.223 54.290 54.000 0.113 0.000 0.905 108 D CB -0.175 40.704 40.800 0.132 0.000 0.895 108 D HN 0.111 nan 8.370 nan 0.000 0.532 109 K N -1.798 118.686 120.400 0.141 0.000 3.548 109 K HA -0.155 4.166 4.320 0.002 0.000 0.296 109 K C 0.097 176.796 176.600 0.166 0.000 1.324 109 K CA 1.276 57.657 56.287 0.155 0.000 0.976 109 K CB -2.589 29.992 32.500 0.136 0.000 1.294 109 K HN 0.558 nan 8.250 nan 0.000 0.464 110 T N -1.248 113.384 114.554 0.130 0.000 2.942 110 T HA 0.752 5.103 4.350 0.002 0.000 0.289 110 T C -0.223 174.526 174.700 0.083 0.000 1.044 110 T CA -1.116 61.037 62.100 0.088 0.000 1.023 110 T CB 1.956 70.863 68.868 0.064 0.000 1.123 110 T HN 0.076 nan 8.240 nan 0.000 0.512 111 L N 0.889 122.066 121.223 -0.077 0.000 2.330 111 L HA 0.670 5.011 4.340 0.002 0.000 0.271 111 L C 0.172 176.944 176.870 -0.164 0.000 1.013 111 L CA -0.761 54.029 54.840 -0.082 0.000 0.816 111 L CB 1.746 43.625 42.059 -0.299 0.000 1.287 111 L HN 0.668 nan 8.230 nan 0.000 0.435 112 K N 2.262 122.585 120.400 -0.129 0.000 2.316 112 K HA 0.657 4.978 4.320 0.002 0.000 0.251 112 K C -1.251 174.992 176.600 -0.594 0.000 0.934 112 K CA -0.541 55.416 56.287 -0.550 0.000 0.802 112 K CB 2.329 34.208 32.500 -1.036 0.000 1.171 112 K HN 0.409 nan 8.250 nan 0.000 0.426 113 I N 2.236 122.441 120.570 -0.609 0.000 2.331 113 I HA 0.325 4.496 4.170 0.002 0.000 0.292 113 I C -0.912 174.918 176.117 -0.479 0.000 0.998 113 I CA -0.655 60.432 61.300 -0.355 0.000 1.267 113 I CB 0.705 38.620 38.000 -0.143 0.000 1.386 113 I HN 0.402 nan 8.210 nan 0.000 0.476 114 W N 4.456 125.742 121.300 -0.023 0.000 2.666 114 W HA 0.314 4.977 4.660 0.005 0.000 0.334 114 W C -0.020 176.474 176.519 -0.042 0.000 1.051 114 W CA -0.648 56.661 57.345 -0.058 0.000 1.224 114 W CB 0.872 30.271 29.460 -0.100 0.000 1.405 114 W HN 0.353 nan 8.180 nan 0.000 0.513 115 D N 1.994 122.502 120.400 0.180 0.000 2.325 115 D HA 0.051 4.692 4.640 0.002 0.000 0.251 115 D C 0.921 177.260 176.300 0.064 0.000 1.196 115 D CA 0.145 54.203 54.000 0.097 0.000 0.866 115 D CB 1.825 42.660 40.800 0.057 0.000 1.101 115 D HN 0.242 nan 8.370 nan 0.000 0.476 116 V N 3.772 123.704 119.914 0.030 0.000 2.407 116 V HA -0.218 3.903 4.120 0.002 0.000 0.248 116 V C 2.533 178.566 176.094 -0.103 0.000 1.055 116 V CA 1.767 64.036 62.300 -0.052 0.000 1.049 116 V CB -0.508 31.331 31.823 0.025 0.000 0.662 116 V HN 0.594 nan 8.190 nan 0.000 0.455 117 S N 0.553 116.222 115.700 -0.052 0.000 2.356 117 S HA -0.184 4.287 4.470 0.002 0.000 0.223 117 S C 2.173 176.727 174.600 -0.076 0.000 1.032 117 S CA 2.201 60.361 58.200 -0.067 0.000 1.005 117 S CB -0.267 62.922 63.200 -0.019 0.000 0.867 117 S HN 0.800 nan 8.310 nan 0.000 0.449 118 S N -0.858 114.817 115.700 -0.042 0.000 2.503 118 S HA 0.373 4.844 4.470 0.002 0.000 0.217 118 S C 1.603 176.181 174.600 -0.038 0.000 0.999 118 S CA 0.915 59.094 58.200 -0.034 0.000 0.914 118 S CB -0.090 63.107 63.200 -0.006 0.000 0.782 118 S HN 1.279 nan 8.310 nan 0.000 0.520 119 G N 1.122 109.899 108.800 -0.038 0.000 2.162 119 G HA2 -0.278 3.683 3.960 0.002 0.000 0.260 119 G HA3 -0.278 3.683 3.960 0.002 0.000 0.260 119 G C -0.068 174.902 174.900 0.117 0.000 0.976 119 G CA 0.439 45.514 45.100 -0.041 0.000 0.655 119 G HN 0.604 nan 8.290 nan 0.000 0.533 120 K N -0.315 120.170 120.400 0.142 0.000 2.174 120 K HA 0.488 4.809 4.320 0.002 0.000 0.275 120 K C 0.636 177.363 176.600 0.213 0.000 1.015 120 K CA -0.433 55.954 56.287 0.167 0.000 0.933 120 K CB 1.437 33.972 32.500 0.059 0.000 1.025 120 K HN 0.236 nan 8.250 nan 0.000 0.463 121 C N 5.241 124.585 119.300 0.073 0.000 2.624 121 C HA 0.147 4.608 4.460 0.002 0.000 0.397 121 C C 1.649 176.484 174.990 -0.259 0.000 1.331 121 C CA -0.436 58.347 59.018 -0.391 0.000 1.716 121 C CB -1.569 25.799 27.740 -0.620 0.000 2.452 121 C HN 0.829 nan 8.230 nan 0.000 0.586 122 L N 4.193 125.262 121.223 -0.256 0.000 2.127 122 L HA 0.196 4.537 4.340 0.002 0.000 0.203 122 L C 1.102 177.863 176.870 -0.182 0.000 1.080 122 L CA 1.112 55.858 54.840 -0.156 0.000 0.768 122 L CB -0.390 41.615 42.059 -0.091 0.000 0.924 122 L HN 0.582 nan 8.230 nan 0.000 0.444 123 K N -0.140 120.100 120.400 -0.266 0.000 2.523 123 K HA 0.400 4.721 4.320 0.002 0.000 0.257 123 K C -1.195 175.203 176.600 -0.338 0.000 0.932 123 K CA -0.295 55.850 56.287 -0.236 0.000 0.812 123 K CB 2.490 34.883 32.500 -0.177 0.000 1.326 123 K HN -0.262 nan 8.250 nan 0.000 0.433 124 T N 2.669 117.058 114.554 -0.276 0.000 2.770 124 T HA 0.446 4.797 4.350 0.002 0.000 0.283 124 T C 0.081 174.625 174.700 -0.260 0.000 0.988 124 T CA -0.629 61.297 62.100 -0.291 0.000 0.957 124 T CB 0.547 69.278 68.868 -0.229 0.000 0.930 124 T HN 0.237 nan 8.240 nan 0.000 0.443 125 L N 4.395 125.384 121.223 -0.391 0.000 2.268 125 L HA 0.451 4.793 4.340 0.002 0.000 0.289 125 L C 0.368 176.970 176.870 -0.446 0.000 1.064 125 L CA -0.519 53.939 54.840 -0.637 0.000 0.824 125 L CB 0.219 41.443 42.059 -1.392 0.000 1.202 125 L HN 0.390 nan 8.230 nan 0.000 0.433 126 K N 2.130 122.495 120.400 -0.058 0.000 2.221 126 K HA 0.733 5.054 4.320 0.002 0.000 0.258 126 K C 0.557 177.356 176.600 0.332 0.000 0.944 126 K CA -0.312 56.046 56.287 0.119 0.000 0.823 126 K CB 2.351 34.891 32.500 0.068 0.000 1.113 126 K HN 0.709 nan 8.250 nan 0.000 0.431 127 G N 1.080 110.050 108.800 0.283 0.000 3.758 127 G HA2 -0.116 3.845 3.960 0.002 0.000 0.206 127 G HA3 -0.116 3.845 3.960 0.002 0.000 0.206 127 G C -0.260 174.698 174.900 0.097 0.000 0.946 127 G CA -0.524 44.677 45.100 0.169 0.000 0.885 127 G HN 0.556 nan 8.290 nan 0.000 0.392 128 H N 1.687 120.903 119.070 0.243 0.000 2.948 128 H HA 0.335 4.893 4.556 0.003 0.000 0.351 128 H C 1.419 176.804 175.328 0.095 0.000 1.079 128 H CA 1.300 57.441 56.048 0.156 0.000 1.407 128 H CB 1.570 31.448 29.762 0.193 0.000 1.373 128 H HN 0.372 nan 8.280 nan 0.000 0.605 129 S N 1.558 117.382 115.700 0.206 0.000 2.568 129 S HA 0.108 4.579 4.470 0.002 0.000 0.232 129 S C 0.553 175.180 174.600 0.044 0.000 0.975 129 S CA -0.480 57.779 58.200 0.098 0.000 0.949 129 S CB 0.312 63.548 63.200 0.060 0.000 0.829 129 S HN 0.588 nan 8.310 nan 0.000 0.479 130 N N -0.277 118.454 118.700 0.051 0.000 3.179 130 N HA 0.303 5.044 4.740 0.002 0.000 0.250 130 N C -1.859 173.641 175.510 -0.017 0.000 1.507 130 N CA -0.736 52.258 53.050 -0.093 0.000 0.883 130 N CB 0.329 38.751 38.487 -0.107 0.000 1.435 130 N HN 0.017 nan 8.380 nan 0.000 0.532 131 Y N 0.108 120.387 120.300 -0.033 0.000 2.904 131 Y HA 0.020 4.571 4.550 0.001 0.000 0.336 131 Y C 0.692 176.581 175.900 -0.018 0.000 1.263 131 Y CA -0.175 57.867 58.100 -0.096 0.000 1.547 131 Y CB -0.280 37.967 38.460 -0.354 0.000 1.272 131 Y HN 0.009 nan 8.280 nan 0.000 0.596 132 V N 5.419 125.416 119.914 0.139 0.000 2.432 132 V HA 0.091 4.212 4.120 0.002 0.000 0.275 132 V C 0.409 176.597 176.094 0.156 0.000 1.043 132 V CA -0.348 61.983 62.300 0.052 0.000 0.925 132 V CB 0.796 32.636 31.823 0.028 0.000 0.985 132 V HN 0.873 nan 8.190 nan 0.000 0.466 133 F N 3.693 123.664 119.950 0.036 0.000 2.602 133 F HA 0.296 4.824 4.527 0.001 0.000 0.284 133 F C 0.900 176.748 175.800 0.079 0.000 1.111 133 F CA 0.099 58.150 58.000 0.084 0.000 1.405 133 F CB 0.797 39.898 39.000 0.168 0.000 1.121 133 F HN 0.637 nan 8.300 nan 0.000 0.603 134 C N -0.246 119.164 119.300 0.183 0.000 3.170 134 C HA 0.781 5.242 4.460 0.002 0.000 0.319 134 C C -0.634 174.452 174.990 0.159 0.000 1.260 134 C CA -1.427 57.687 59.018 0.159 0.000 1.374 134 C CB 0.728 28.595 27.740 0.211 0.000 1.739 134 C HN 0.496 nan 8.230 nan 0.000 0.479 135 C N 1.121 120.529 119.300 0.180 0.000 3.285 135 C HA 0.929 5.390 4.460 0.002 0.000 0.325 135 C C -1.239 173.886 174.990 0.225 0.000 1.304 135 C CA -0.447 58.671 59.018 0.165 0.000 1.319 135 C CB 0.677 28.472 27.740 0.092 0.000 1.640 135 C HN 1.206 nan 8.230 nan 0.000 0.477 136 N N -0.615 118.220 118.700 0.225 0.000 2.555 136 N HA 0.597 5.338 4.740 0.002 0.000 0.265 136 N C -1.561 174.151 175.510 0.336 0.000 1.135 136 N CA -0.426 52.838 53.050 0.356 0.000 0.925 136 N CB 1.278 40.049 38.487 0.474 0.000 1.662 136 N HN 0.676 nan 8.380 nan 0.000 0.489 137 F N 1.384 121.533 119.950 0.332 0.000 2.410 137 F HA 0.260 4.787 4.527 -0.000 0.000 0.334 137 F C 1.214 177.089 175.800 0.125 0.000 1.134 137 F CA -0.445 57.690 58.000 0.226 0.000 1.227 137 F CB 0.515 39.604 39.000 0.148 0.000 1.194 137 F HN 0.480 nan 8.300 nan 0.000 0.571 138 N N 2.497 121.079 118.700 -0.196 0.000 2.399 138 N HA 0.125 4.867 4.740 0.002 0.000 0.250 138 N C -2.374 173.026 175.510 -0.184 0.000 1.272 138 N CA -1.756 50.827 53.050 -0.778 0.000 0.928 138 N CB 0.059 37.647 38.487 -1.498 0.000 1.158 138 N HN 0.154 nan 8.380 nan 0.000 0.463 139 P HA -0.154 nan 4.420 nan 0.000 0.216 139 P C 1.031 178.300 177.300 -0.051 0.000 1.153 139 P CA 1.924 64.995 63.100 -0.049 0.000 0.858 139 P CB 0.143 31.811 31.700 -0.052 0.000 0.789 140 Q N -1.238 118.510 119.800 -0.087 0.000 2.226 140 Q HA -0.049 4.292 4.340 0.002 0.000 0.204 140 Q C 1.032 177.019 176.000 -0.021 0.000 0.975 140 Q CA 1.311 57.082 55.803 -0.054 0.000 0.866 140 Q CB -0.671 28.028 28.738 -0.065 0.000 0.915 140 Q HN 0.031 nan 8.270 nan 0.000 0.440 141 S N 0.082 115.786 115.700 0.008 0.000 3.490 141 S HA -0.158 4.313 4.470 0.002 0.000 0.301 141 S C 0.667 175.376 174.600 0.183 0.000 1.233 141 S CA 0.787 59.060 58.200 0.121 0.000 0.914 141 S CB -1.690 61.463 63.200 -0.079 0.000 1.047 141 S HN 0.770 nan 8.310 nan 0.000 0.602 142 N N 0.670 119.432 118.700 0.102 0.000 2.299 142 N HA 0.169 4.910 4.740 0.002 0.000 0.187 142 N C 0.209 175.786 175.510 0.112 0.000 1.099 142 N CA 0.131 53.240 53.050 0.098 0.000 0.867 142 N CB 0.157 38.670 38.487 0.044 0.000 0.974 142 N HN 0.550 nan 8.380 nan 0.000 0.477 143 L N 0.564 121.847 121.223 0.100 0.000 2.354 143 L HA 0.592 4.933 4.340 0.002 0.000 0.264 143 L C -0.714 176.237 176.870 0.135 0.000 1.008 143 L CA -0.977 53.933 54.840 0.116 0.000 0.819 143 L CB 2.482 44.594 42.059 0.089 0.000 1.339 143 L HN -0.162 nan 8.230 nan 0.000 0.420 144 I N 1.387 122.065 120.570 0.180 0.000 2.509 144 I HA 0.453 4.624 4.170 0.002 0.000 0.293 144 I C -0.722 175.638 176.117 0.406 0.000 1.020 144 I CA -0.790 60.598 61.300 0.146 0.000 1.088 144 I CB 2.558 40.472 38.000 -0.143 0.000 1.267 144 I HN 0.189 nan 8.210 nan 0.000 0.430 145 V N 5.652 125.803 119.914 0.395 0.000 2.547 145 V HA 0.744 4.865 4.120 0.002 0.000 0.299 145 V C -0.291 175.949 176.094 0.243 0.000 1.040 145 V CA 0.015 62.454 62.300 0.232 0.000 0.913 145 V CB 1.948 33.696 31.823 -0.124 0.000 0.992 145 V HN 0.882 nan 8.190 nan 0.000 0.449 146 S N 4.149 120.029 115.700 0.300 0.000 2.595 146 S HA 0.930 5.401 4.470 0.002 0.000 0.281 146 S C -0.383 174.361 174.600 0.241 0.000 1.117 146 S CA -0.264 58.131 58.200 0.325 0.000 0.873 146 S CB 1.882 65.423 63.200 0.568 0.000 1.108 146 S HN 1.348 nan 8.310 nan 0.000 0.477 147 G N -0.140 108.747 108.800 0.145 0.000 2.542 147 G HA2 0.664 4.625 3.960 0.002 0.000 0.311 147 G HA3 0.664 4.625 3.960 0.002 0.000 0.311 147 G C -1.112 173.772 174.900 -0.028 0.000 1.298 147 G CA -0.664 44.473 45.100 0.062 0.000 0.973 147 G HN 0.942 nan 8.290 nan 0.000 0.487 148 S N 0.262 115.895 115.700 -0.110 0.000 2.627 148 S HA 0.554 5.025 4.470 0.002 0.000 0.283 148 S C 0.220 174.829 174.600 0.015 0.000 1.127 148 S CA -0.589 57.533 58.200 -0.129 0.000 0.863 148 S CB 1.072 63.943 63.200 -0.549 0.000 1.121 148 S HN 0.329 nan 8.310 nan 0.000 0.479 149 F N 1.961 121.832 119.950 -0.132 0.000 2.408 149 F HA 0.005 4.532 4.527 0.001 0.000 0.300 149 F C 2.018 177.747 175.800 -0.119 0.000 1.090 149 F CA 1.415 59.326 58.000 -0.148 0.000 1.427 149 F CB -0.232 38.698 39.000 -0.117 0.000 1.070 149 F HN 0.757 nan 8.300 nan 0.000 0.549 150 D N -0.269 120.176 120.400 0.075 0.000 2.378 150 D HA -0.164 4.477 4.640 0.002 0.000 0.227 150 D C 0.562 176.880 176.300 0.029 0.000 1.012 150 D CA 0.788 54.821 54.000 0.055 0.000 0.905 150 D CB -0.676 40.190 40.800 0.110 0.000 0.895 150 D HN 0.512 nan 8.370 nan 0.000 0.532 151 E N -1.671 118.522 120.200 -0.011 0.000 4.028 151 E HA -0.195 4.156 4.350 0.002 0.000 0.343 151 E C -0.307 176.310 176.600 0.028 0.000 0.700 151 E CA 0.880 57.272 56.400 -0.014 0.000 1.288 151 E CB -2.062 27.632 29.700 -0.010 0.000 1.677 151 E HN 0.530 nan 8.360 nan 0.000 0.424 152 S N -0.262 115.468 115.700 0.050 0.000 2.651 152 S HA 0.687 5.158 4.470 0.002 0.000 0.291 152 S C 0.030 174.665 174.600 0.057 0.000 1.141 152 S CA -0.754 57.464 58.200 0.031 0.000 1.027 152 S CB 2.576 65.797 63.200 0.035 0.000 1.043 152 S HN 0.071 nan 8.310 nan 0.000 0.530 153 V N 2.097 121.956 119.914 -0.091 0.000 2.459 153 V HA 0.547 4.668 4.120 0.002 0.000 0.295 153 V C 0.031 176.015 176.094 -0.184 0.000 1.029 153 V CA -0.687 61.538 62.300 -0.126 0.000 0.874 153 V CB 1.335 32.934 31.823 -0.373 0.000 0.985 153 V HN 0.886 nan 8.190 nan 0.000 0.438 154 R N 4.215 124.654 120.500 -0.101 0.000 2.637 154 R HA 0.713 5.054 4.340 0.002 0.000 0.291 154 R C -1.214 174.865 176.300 -0.370 0.000 0.963 154 R CA -0.692 55.166 56.100 -0.403 0.000 0.901 154 R CB 2.347 32.186 30.300 -0.768 0.000 1.160 154 R HN 0.585 nan 8.270 nan 0.000 0.457 155 I N 2.146 122.436 120.570 -0.467 0.000 2.378 155 I HA 0.355 4.526 4.170 0.002 0.000 0.291 155 I C -0.983 174.946 176.117 -0.313 0.000 0.992 155 I CA -0.537 60.638 61.300 -0.209 0.000 1.154 155 I CB 1.137 39.090 38.000 -0.078 0.000 1.315 155 I HN 0.380 nan 8.210 nan 0.000 0.448 156 W N 3.964 125.268 121.300 0.006 0.000 2.666 156 W HA 0.371 5.030 4.660 -0.001 0.000 0.334 156 W C -0.325 176.195 176.519 0.001 0.000 1.051 156 W CA -0.654 56.681 57.345 -0.015 0.000 1.224 156 W CB 0.899 30.338 29.460 -0.036 0.000 1.405 156 W HN 0.348 nan 8.180 nan 0.000 0.513 157 D N 1.147 121.683 120.400 0.226 0.000 2.325 157 D HA 0.167 4.808 4.640 0.002 0.000 0.251 157 D C 0.802 177.186 176.300 0.140 0.000 1.196 157 D CA -0.010 54.078 54.000 0.146 0.000 0.866 157 D CB 1.499 42.356 40.800 0.095 0.000 1.101 157 D HN 0.187 nan 8.370 nan 0.000 0.476 158 V N 4.878 124.870 119.914 0.129 0.000 2.332 158 V HA -0.225 3.896 4.120 0.002 0.000 0.248 158 V C 2.378 178.524 176.094 0.087 0.000 1.055 158 V CA 1.648 64.021 62.300 0.122 0.000 1.038 158 V CB -0.521 31.428 31.823 0.209 0.000 0.651 158 V HN 0.686 nan 8.190 nan 0.000 0.450 159 K N 0.178 120.624 120.400 0.077 0.000 2.057 159 K HA -0.182 4.139 4.320 0.002 0.000 0.206 159 K C 2.125 178.748 176.600 0.038 0.000 1.050 159 K CA 2.011 58.329 56.287 0.052 0.000 0.935 159 K CB -0.139 32.388 32.500 0.046 0.000 0.715 159 K HN 0.680 nan 8.250 nan 0.000 0.439 160 T N -4.251 110.331 114.554 0.046 0.000 3.015 160 T HA 0.196 4.547 4.350 0.002 0.000 0.250 160 T C 1.312 176.036 174.700 0.040 0.000 1.057 160 T CA 0.636 62.758 62.100 0.037 0.000 1.066 160 T CB 0.471 69.363 68.868 0.040 0.000 0.959 160 T HN 0.361 nan 8.240 nan 0.000 0.488 161 G N 1.611 110.446 108.800 0.059 0.000 2.162 161 G HA2 -0.256 3.705 3.960 0.002 0.000 0.260 161 G HA3 -0.256 3.705 3.960 0.002 0.000 0.260 161 G C -0.048 174.953 174.900 0.169 0.000 0.976 161 G CA 0.305 45.440 45.100 0.059 0.000 0.655 161 G HN 0.676 nan 8.290 nan 0.000 0.533 162 K N -0.315 120.189 120.400 0.173 0.000 2.174 162 K HA 0.480 4.801 4.320 0.002 0.000 0.275 162 K C 0.606 177.336 176.600 0.217 0.000 1.015 162 K CA -0.461 55.934 56.287 0.181 0.000 0.933 162 K CB 1.515 34.061 32.500 0.076 0.000 1.025 162 K HN 0.223 nan 8.250 nan 0.000 0.463 163 C N 4.621 123.966 119.300 0.076 0.000 2.627 163 C HA 0.143 4.604 4.460 0.002 0.000 0.404 163 C C 1.665 176.502 174.990 -0.255 0.000 1.340 163 C CA -0.389 58.394 59.018 -0.392 0.000 1.758 163 C CB -1.373 25.889 27.740 -0.797 0.000 2.501 163 C HN 0.819 nan 8.230 nan 0.000 0.588 164 L N 3.857 124.933 121.223 -0.244 0.000 2.168 164 L HA 0.231 4.572 4.340 0.002 0.000 0.203 164 L C 1.052 177.811 176.870 -0.184 0.000 1.078 164 L CA 1.004 55.755 54.840 -0.149 0.000 0.780 164 L CB -0.345 41.670 42.059 -0.074 0.000 0.939 164 L HN 0.617 nan 8.230 nan 0.000 0.451 165 K N -0.646 119.593 120.400 -0.268 0.000 2.498 165 K HA 0.418 4.739 4.320 0.002 0.000 0.254 165 K C -1.210 175.182 176.600 -0.347 0.000 0.933 165 K CA -0.410 55.728 56.287 -0.247 0.000 0.806 165 K CB 2.556 34.948 32.500 -0.180 0.000 1.301 165 K HN -0.278 nan 8.250 nan 0.000 0.432 166 T N 2.977 117.357 114.554 -0.291 0.000 2.791 166 T HA 0.400 4.751 4.350 0.002 0.000 0.288 166 T C -0.418 174.133 174.700 -0.249 0.000 0.999 166 T CA -0.675 61.246 62.100 -0.298 0.000 0.952 166 T CB 0.304 69.015 68.868 -0.261 0.000 0.938 166 T HN 0.246 nan 8.240 nan 0.000 0.444 167 L N 5.645 126.680 121.223 -0.313 0.000 2.275 167 L HA 0.404 4.745 4.340 0.002 0.000 0.288 167 L C -1.886 174.817 176.870 -0.279 0.000 1.046 167 L CA -2.350 52.268 54.840 -0.370 0.000 0.805 167 L CB 1.038 42.641 42.059 -0.761 0.000 1.193 167 L HN 0.342 nan 8.230 nan 0.000 0.426 168 P HA 0.112 nan 4.420 nan 0.000 0.237 168 P C 0.377 177.649 177.300 -0.047 0.000 1.788 168 P CA -0.122 62.932 63.100 -0.078 0.000 1.061 168 P CB 0.939 32.620 31.700 -0.032 0.000 1.967 169 A N 2.119 124.862 122.820 -0.127 0.000 1.898 169 A HA -0.004 4.317 4.320 0.002 0.000 0.214 169 A C 0.927 178.349 177.584 -0.271 0.000 1.183 169 A CA 1.171 53.124 52.037 -0.140 0.000 0.622 169 A CB -0.395 18.434 19.000 -0.285 0.000 0.824 169 A HN 0.447 nan 8.150 nan 0.000 0.444 170 H N -2.437 116.667 119.070 0.056 0.000 2.960 170 H HA 0.385 4.942 4.556 0.002 0.000 0.338 170 H C -0.287 175.032 175.328 -0.015 0.000 1.261 170 H CA 0.149 56.209 56.048 0.020 0.000 1.136 170 H CB 1.312 31.060 29.762 -0.022 0.000 1.875 170 H HN 0.234 nan 8.280 nan 0.000 0.550 171 S N -0.105 115.669 115.700 0.124 0.000 2.664 171 S HA 0.292 4.763 4.470 0.002 0.000 0.245 171 S C -0.205 174.396 174.600 0.002 0.000 1.019 171 S CA -0.370 57.854 58.200 0.041 0.000 0.996 171 S CB 0.399 63.617 63.200 0.029 0.000 0.878 171 S HN 0.458 nan 8.310 nan 0.000 0.493 172 D N 0.737 121.120 120.400 -0.029 0.000 2.665 172 D HA 0.411 5.052 4.640 0.002 0.000 0.287 172 D C -3.249 172.893 176.300 -0.263 0.000 1.266 172 D CA -1.515 52.418 54.000 -0.111 0.000 0.830 172 D CB 1.575 42.341 40.800 -0.057 0.000 1.356 172 D HN -0.129 nan 8.370 nan 0.000 0.437 173 P HA -0.003 nan 4.420 nan 0.000 0.263 173 P C -0.341 176.490 177.300 -0.782 0.000 1.175 173 P CA 0.003 62.594 63.100 -0.849 0.000 0.761 173 P CB 0.460 31.097 31.700 -1.771 0.000 0.794 174 V N 3.280 122.880 119.914 -0.522 0.000 2.408 174 V HA 0.043 4.164 4.120 0.002 0.000 0.267 174 V C 1.505 177.375 176.094 -0.373 0.000 1.047 174 V CA 0.609 62.679 62.300 -0.383 0.000 0.937 174 V CB 0.434 32.186 31.823 -0.118 0.000 0.999 174 V HN 0.684 nan 8.190 nan 0.000 0.472 175 S N 3.303 118.767 115.700 -0.394 0.000 2.458 175 S HA 0.468 4.939 4.470 0.002 0.000 0.223 175 S C 0.669 175.354 174.600 0.141 0.000 1.019 175 S CA 0.382 58.471 58.200 -0.186 0.000 0.937 175 S CB 0.354 63.419 63.200 -0.226 0.000 0.788 175 S HN 1.182 nan 8.310 nan 0.000 0.511 176 A N 0.711 123.532 122.820 0.002 0.000 2.589 176 A HA 0.686 5.007 4.320 0.002 0.000 0.296 176 A C -1.064 176.509 177.584 -0.018 0.000 1.062 176 A CA -0.482 51.552 52.037 -0.005 0.000 0.686 176 A CB 1.539 20.413 19.000 -0.208 0.000 1.282 176 A HN 1.104 nan 8.150 nan 0.000 0.404 177 V N -0.442 119.497 119.914 0.042 0.000 2.808 177 V HA 0.916 5.037 4.120 0.002 0.000 0.308 177 V C -1.012 175.169 176.094 0.145 0.000 1.099 177 V CA -0.535 61.790 62.300 0.041 0.000 0.920 177 V CB 1.430 33.265 31.823 0.020 0.000 1.014 177 V HN 1.559 nan 8.190 nan 0.000 0.425 178 H N 3.022 122.081 119.070 -0.018 0.000 3.086 178 H HA 0.709 5.267 4.556 0.003 0.000 0.353 178 H C -1.971 173.477 175.328 0.200 0.000 1.134 178 H CA -0.772 55.359 56.048 0.139 0.000 1.248 178 H CB 1.764 31.621 29.762 0.159 0.000 1.878 178 H HN 0.677 nan 8.280 nan 0.000 0.527 179 F N 3.318 123.197 119.950 -0.118 0.000 2.375 179 F HA 0.212 4.740 4.527 0.001 0.000 0.333 179 F C 1.160 176.759 175.800 -0.335 0.000 1.104 179 F CA -0.377 57.566 58.000 -0.095 0.000 1.149 179 F CB 0.708 39.672 39.000 -0.060 0.000 1.190 179 F HN 0.666 nan 8.300 nan 0.000 0.533 180 N N 2.115 120.632 118.700 -0.304 0.000 2.317 180 N HA 0.071 4.812 4.740 0.002 0.000 0.245 180 N C 0.967 176.331 175.510 -0.243 0.000 1.294 180 N CA -0.381 52.249 53.050 -0.700 0.000 0.924 180 N CB 0.256 37.957 38.487 -1.309 0.000 1.186 180 N HN 0.690 nan 8.380 nan 0.000 0.495 181 R N -0.829 119.553 120.500 -0.195 0.000 2.127 181 R HA -0.164 4.177 4.340 0.002 0.000 0.238 181 R C 0.299 176.558 176.300 -0.068 0.000 1.134 181 R CA 2.080 58.135 56.100 -0.076 0.000 0.975 181 R CB -0.221 30.048 30.300 -0.052 0.000 0.865 181 R HN 0.817 nan 8.270 nan 0.000 0.447 182 D N -2.308 118.038 120.400 -0.089 0.000 2.349 182 D HA 0.096 4.737 4.640 0.002 0.000 0.214 182 D C 1.044 177.310 176.300 -0.057 0.000 1.063 182 D CA 0.709 54.672 54.000 -0.062 0.000 0.847 182 D CB 0.462 41.232 40.800 -0.050 0.000 0.933 182 D HN 0.305 nan 8.370 nan 0.000 0.513 183 G N 0.387 109.154 108.800 -0.055 0.000 2.179 183 G HA2 -0.371 3.590 3.960 0.002 0.000 0.260 183 G HA3 -0.371 3.590 3.960 0.002 0.000 0.260 183 G C 1.209 176.167 174.900 0.096 0.000 0.977 183 G CA 0.891 45.970 45.100 -0.036 0.000 0.641 183 G HN 0.707 nan 8.290 nan 0.000 0.533 184 S N -0.803 114.927 115.700 0.050 0.000 2.496 184 S HA 0.527 4.998 4.470 0.002 0.000 0.224 184 S C 0.913 175.581 174.600 0.113 0.000 0.996 184 S CA 0.703 58.946 58.200 0.072 0.000 0.927 184 S CB 0.187 63.403 63.200 0.027 0.000 0.774 184 S HN 0.647 nan 8.310 nan 0.000 0.524 185 L N 0.764 122.043 121.223 0.093 0.000 2.354 185 L HA 0.669 5.010 4.340 0.002 0.000 0.264 185 L C -0.839 176.146 176.870 0.191 0.000 1.008 185 L CA -1.009 53.901 54.840 0.118 0.000 0.819 185 L CB 2.000 44.077 42.059 0.030 0.000 1.339 185 L HN 0.099 nan 8.230 nan 0.000 0.420 186 I N 1.652 122.353 120.570 0.219 0.000 2.509 186 I HA 0.459 4.630 4.170 0.002 0.000 0.293 186 I C -0.747 175.543 176.117 0.288 0.000 1.020 186 I CA -0.832 60.538 61.300 0.116 0.000 1.088 186 I CB 2.551 40.467 38.000 -0.141 0.000 1.267 186 I HN 0.213 nan 8.210 nan 0.000 0.430 187 V N 5.772 125.764 119.914 0.131 0.000 2.513 187 V HA 0.721 4.842 4.120 0.002 0.000 0.299 187 V C -0.214 175.889 176.094 0.015 0.000 1.035 187 V CA -0.018 62.217 62.300 -0.108 0.000 0.889 187 V CB 1.981 33.389 31.823 -0.693 0.000 0.988 187 V HN 0.872 nan 8.190 nan 0.000 0.440 188 S N 4.373 120.157 115.700 0.141 0.000 2.568 188 S HA 0.897 5.368 4.470 0.002 0.000 0.293 188 S C -0.549 174.106 174.600 0.091 0.000 1.089 188 S CA -0.224 58.082 58.200 0.176 0.000 0.945 188 S CB 1.945 65.400 63.200 0.425 0.000 1.077 188 S HN 1.425 nan 8.310 nan 0.000 0.485 189 S N 0.442 116.089 115.700 -0.088 0.000 2.599 189 S HA 0.876 5.347 4.470 0.002 0.000 0.287 189 S C -0.643 173.656 174.600 -0.503 0.000 1.105 189 S CA -0.692 57.365 58.200 -0.238 0.000 0.899 189 S CB 1.572 64.659 63.200 -0.188 0.000 1.100 189 S HN 1.216 nan 8.310 nan 0.000 0.482 190 S N -0.243 115.125 115.700 -0.553 0.000 2.579 190 S HA 0.518 4.989 4.470 0.002 0.000 0.272 190 S C -0.346 174.133 174.600 -0.202 0.000 1.141 190 S CA -0.601 57.257 58.200 -0.571 0.000 0.843 190 S CB 0.605 63.255 63.200 -0.917 0.000 1.122 190 S HN 0.639 nan 8.310 nan 0.000 0.468 191 Y N 1.960 122.071 120.300 -0.315 0.000 2.465 191 Y HA -0.084 4.468 4.550 0.003 0.000 0.289 191 Y C 2.106 177.901 175.900 -0.176 0.000 1.150 191 Y CA 1.555 59.511 58.100 -0.240 0.000 1.293 191 Y CB -0.852 37.434 38.460 -0.289 0.000 0.977 191 Y HN 0.800 nan 8.280 nan 0.000 0.556 192 D N -1.538 118.854 120.400 -0.014 0.000 2.378 192 D HA 0.010 4.651 4.640 0.002 0.000 0.222 192 D C 1.943 178.238 176.300 -0.008 0.000 0.980 192 D CA 1.087 55.084 54.000 -0.005 0.000 0.907 192 D CB -0.418 40.399 40.800 0.028 0.000 0.899 192 D HN 0.326 nan 8.370 nan 0.000 0.527 193 G N -0.484 108.300 108.800 -0.025 0.000 2.176 193 G HA2 -0.211 3.750 3.960 0.002 0.000 0.232 193 G HA3 -0.211 3.750 3.960 0.002 0.000 0.232 193 G C -0.014 174.861 174.900 -0.040 0.000 0.986 193 G CA 0.187 45.270 45.100 -0.028 0.000 0.643 193 G HN 0.396 nan 8.290 nan 0.000 0.522 194 L N 0.191 121.398 121.223 -0.027 0.000 2.334 194 L HA 0.669 5.010 4.340 0.002 0.000 0.275 194 L C 0.360 177.216 176.870 -0.024 0.000 1.036 194 L CA -1.089 53.745 54.840 -0.009 0.000 0.807 194 L CB 1.886 44.010 42.059 0.108 0.000 1.231 194 L HN 0.174 nan 8.230 nan 0.000 0.438 195 C N 1.856 121.093 119.300 -0.105 0.000 2.382 195 C HA 0.621 5.082 4.460 0.002 0.000 0.327 195 C C 0.167 175.082 174.990 -0.124 0.000 1.250 195 C CA -0.661 58.288 59.018 -0.117 0.000 1.707 195 C CB 1.371 28.953 27.740 -0.263 0.000 2.272 195 C HN 0.758 nan 8.230 nan 0.000 0.506 196 R N 2.476 122.929 120.500 -0.078 0.000 2.686 196 R HA 0.662 5.003 4.340 0.002 0.000 0.283 196 R C -1.191 174.857 176.300 -0.420 0.000 0.978 196 R CA -0.611 55.293 56.100 -0.327 0.000 0.897 196 R CB 1.517 31.541 30.300 -0.459 0.000 1.192 196 R HN 0.544 nan 8.270 nan 0.000 0.457 197 I N 2.302 122.541 120.570 -0.552 0.000 2.354 197 I HA 0.339 4.510 4.170 0.002 0.000 0.292 197 I C -0.691 175.120 176.117 -0.511 0.000 0.989 197 I CA -0.678 60.396 61.300 -0.377 0.000 1.188 197 I CB 1.058 38.906 38.000 -0.254 0.000 1.342 197 I HN 0.509 nan 8.210 nan 0.000 0.457 198 W N 3.459 124.736 121.300 -0.039 0.000 2.761 198 W HA 0.347 5.008 4.660 0.002 0.000 0.340 198 W C -0.097 176.423 176.519 0.002 0.000 1.072 198 W CA -0.649 56.675 57.345 -0.033 0.000 1.215 198 W CB 0.883 30.306 29.460 -0.062 0.000 1.420 198 W HN 0.406 nan 8.180 nan 0.000 0.519 199 D N 0.812 121.352 120.400 0.233 0.000 2.317 199 D HA 0.152 4.793 4.640 0.002 0.000 0.252 199 D C 1.088 177.492 176.300 0.173 0.000 1.174 199 D CA 0.461 54.559 54.000 0.163 0.000 0.866 199 D CB 1.344 42.210 40.800 0.110 0.000 1.127 199 D HN 0.320 nan 8.370 nan 0.000 0.467 200 T N 2.905 117.563 114.554 0.172 0.000 2.652 200 T HA -0.191 4.160 4.350 0.002 0.000 0.267 200 T C 1.876 176.653 174.700 0.129 0.000 1.039 200 T CA 1.554 63.769 62.100 0.191 0.000 1.153 200 T CB -0.318 68.728 68.868 0.297 0.000 0.863 200 T HN 0.582 nan 8.240 nan 0.000 0.428 201 A N 1.543 124.423 122.820 0.101 0.000 1.902 201 A HA -0.103 4.218 4.320 0.002 0.000 0.217 201 A C 2.503 180.117 177.584 0.051 0.000 1.181 201 A CA 2.278 54.354 52.037 0.066 0.000 0.623 201 A CB -0.607 18.424 19.000 0.052 0.000 0.818 201 A HN 0.617 nan 8.150 nan 0.000 0.443 202 S N -3.203 112.533 115.700 0.060 0.000 2.505 202 S HA 0.408 4.879 4.470 0.002 0.000 0.216 202 S C 1.465 176.097 174.600 0.054 0.000 1.018 202 S CA 1.148 59.377 58.200 0.048 0.000 0.911 202 S CB 0.081 63.311 63.200 0.050 0.000 0.818 202 S HN 1.945 nan 8.310 nan 0.000 0.497 203 G N 1.253 110.101 108.800 0.080 0.000 2.162 203 G HA2 -0.225 3.736 3.960 0.002 0.000 0.260 203 G HA3 -0.225 3.736 3.960 0.002 0.000 0.260 203 G C -0.132 174.902 174.900 0.223 0.000 0.976 203 G CA 0.223 45.373 45.100 0.085 0.000 0.655 203 G HN 0.541 nan 8.290 nan 0.000 0.533 204 Q N -0.339 119.584 119.800 0.205 0.000 2.293 204 Q HA 0.404 4.745 4.340 0.002 0.000 0.251 204 Q C 0.703 176.830 176.000 0.213 0.000 0.930 204 Q CA -0.487 55.434 55.803 0.197 0.000 0.893 204 Q CB 1.453 30.242 28.738 0.086 0.000 1.215 204 Q HN 0.467 nan 8.270 nan 0.000 0.425 205 C N 4.628 123.950 119.300 0.036 0.000 2.566 205 C HA 0.221 4.682 4.460 0.002 0.000 0.393 205 C C 1.673 176.474 174.990 -0.314 0.000 1.309 205 C CA -0.303 58.404 59.018 -0.518 0.000 1.801 205 C CB -1.298 25.931 27.740 -0.851 0.000 2.493 205 C HN 0.868 nan 8.230 nan 0.000 0.575 206 L N 3.292 124.333 121.223 -0.304 0.000 2.298 206 L HA 0.262 4.603 4.340 0.002 0.000 0.209 206 L C 0.686 177.458 176.870 -0.164 0.000 1.084 206 L CA 0.711 55.457 54.840 -0.156 0.000 0.816 206 L CB -0.347 41.674 42.059 -0.064 0.000 0.967 206 L HN 0.558 nan 8.230 nan 0.000 0.460 207 K N -0.518 119.728 120.400 -0.256 0.000 2.557 207 K HA 0.382 4.703 4.320 0.002 0.000 0.261 207 K C -1.320 175.114 176.600 -0.276 0.000 0.932 207 K CA -0.219 55.956 56.287 -0.187 0.000 0.829 207 K CB 2.018 34.483 32.500 -0.057 0.000 1.358 207 K HN -0.270 nan 8.250 nan 0.000 0.430 208 T N 4.036 118.461 114.554 -0.216 0.000 2.792 208 T HA 0.507 4.858 4.350 0.002 0.000 0.280 208 T C -0.754 173.831 174.700 -0.192 0.000 0.990 208 T CA -0.637 61.330 62.100 -0.221 0.000 0.960 208 T CB 0.457 69.210 68.868 -0.193 0.000 0.939 208 T HN 0.360 nan 8.240 nan 0.000 0.439 209 L N 5.151 126.222 121.223 -0.254 0.000 2.282 209 L HA 0.677 5.018 4.340 0.002 0.000 0.288 209 L C 0.004 176.682 176.870 -0.321 0.000 1.033 209 L CA -0.955 53.660 54.840 -0.374 0.000 0.807 209 L CB 0.927 42.583 42.059 -0.672 0.000 1.209 209 L HN 0.630 nan 8.230 nan 0.000 0.423 210 I N -0.897 119.533 120.570 -0.234 0.000 2.846 210 I HA 0.652 4.823 4.170 0.002 0.000 0.307 210 I C -1.158 174.939 176.117 -0.034 0.000 1.053 210 I CA -0.612 60.618 61.300 -0.116 0.000 1.050 210 I CB 2.507 40.473 38.000 -0.056 0.000 1.239 210 I HN 0.458 nan 8.210 nan 0.000 0.439 211 D N 2.784 123.190 120.400 0.010 0.000 2.787 211 D HA 0.210 4.851 4.640 0.002 0.000 0.246 211 D C -0.288 176.039 176.300 0.044 0.000 1.150 211 D CA -0.275 53.772 54.000 0.078 0.000 0.864 211 D CB 2.372 43.232 40.800 0.100 0.000 1.481 211 D HN 0.642 nan 8.370 nan 0.000 0.509 212 D N 1.787 122.217 120.400 0.050 0.000 2.178 212 D HA -0.122 4.519 4.640 0.002 0.000 0.201 212 D C 0.903 177.213 176.300 0.017 0.000 0.980 212 D CA 0.999 55.016 54.000 0.028 0.000 0.842 212 D CB 0.311 41.128 40.800 0.027 0.000 0.948 212 D HN 0.420 nan 8.370 nan 0.000 0.472 213 D N -0.526 119.886 120.400 0.020 0.000 2.323 213 D HA -0.042 4.600 4.640 0.002 0.000 0.209 213 D C 0.153 176.454 176.300 0.002 0.000 0.973 213 D CA 0.195 54.200 54.000 0.009 0.000 0.874 213 D CB -0.077 40.728 40.800 0.008 0.000 0.930 213 D HN -0.005 nan 8.370 nan 0.000 0.521 214 N N -0.031 118.673 118.700 0.008 0.000 2.740 214 N HA -0.114 4.627 4.740 0.002 0.000 0.248 214 N C -2.453 173.049 175.510 -0.013 0.000 1.062 214 N CA 0.254 53.302 53.050 -0.003 0.000 0.704 214 N CB -0.440 38.041 38.487 -0.009 0.000 0.968 214 N HN 0.186 nan 8.380 nan 0.000 0.547 215 P HA 0.229 nan 4.420 nan 0.000 0.272 215 P C -2.565 174.720 177.300 -0.026 0.000 1.223 215 P CA -0.877 62.210 63.100 -0.022 0.000 0.784 215 P CB 0.143 31.838 31.700 -0.008 0.000 0.923 216 P HA -0.022 nan 4.420 nan 0.000 0.262 216 P C -0.441 176.868 177.300 0.015 0.000 1.182 216 P CA 0.387 63.465 63.100 -0.037 0.000 0.761 216 P CB 0.147 31.748 31.700 -0.165 0.000 0.795 217 V N 3.310 123.242 119.914 0.030 0.000 2.385 217 V HA 0.095 4.216 4.120 0.002 0.000 0.269 217 V C 1.325 177.461 176.094 0.069 0.000 1.043 217 V CA 0.374 62.688 62.300 0.023 0.000 0.906 217 V CB 0.631 32.427 31.823 -0.046 0.000 0.995 217 V HN 0.660 nan 8.190 nan 0.000 0.467 218 S N 3.653 119.427 115.700 0.124 0.000 2.517 218 S HA 0.316 4.787 4.470 0.002 0.000 0.214 218 S C -0.117 174.618 174.600 0.225 0.000 0.991 218 S CA -0.049 58.271 58.200 0.199 0.000 0.906 218 S CB 0.170 63.495 63.200 0.207 0.000 0.789 218 S HN 0.595 nan 8.310 nan 0.000 0.513 219 F N -0.060 119.891 119.950 0.001 0.000 2.688 219 F HA 0.673 5.201 4.527 0.002 0.000 0.308 219 F C -1.773 174.021 175.800 -0.010 0.000 1.117 219 F CA -0.923 57.055 58.000 -0.036 0.000 0.976 219 F CB 1.733 40.696 39.000 -0.061 0.000 1.291 219 F HN -0.071 nan 8.300 nan 0.000 0.439 220 V N 5.071 124.305 119.914 -1.133 0.000 3.077 220 V HA 0.756 4.877 4.120 0.002 0.000 0.299 220 V C -1.997 173.515 176.094 -0.969 0.000 1.276 220 V CA -0.464 61.374 62.300 -0.770 0.000 0.993 220 V CB 2.395 33.993 31.823 -0.375 0.000 1.076 220 V HN 1.014 nan 8.190 nan 0.000 0.434 221 K N 3.867 123.996 120.400 -0.452 0.000 2.568 221 K HA 0.549 4.870 4.320 0.002 0.000 0.273 221 K C -1.743 174.927 176.600 0.118 0.000 0.951 221 K CA -0.773 55.388 56.287 -0.212 0.000 0.854 221 K CB 1.543 33.886 32.500 -0.261 0.000 1.424 221 K HN 0.338 nan 8.250 nan 0.000 0.427 222 F N 1.994 122.221 119.950 0.461 0.000 2.459 222 F HA 0.121 4.649 4.527 0.002 0.000 0.346 222 F C 1.226 177.162 175.800 0.226 0.000 1.128 222 F CA 0.388 58.599 58.000 0.352 0.000 1.268 222 F CB 1.098 40.278 39.000 0.299 0.000 1.161 222 F HN 0.655 nan 8.300 nan 0.000 0.583 223 S N 2.622 118.454 115.700 0.219 0.000 2.573 223 S HA 0.124 4.595 4.470 0.002 0.000 0.277 223 S C -1.891 172.579 174.600 -0.216 0.000 1.346 223 S CA -1.032 56.835 58.200 -0.556 0.000 1.034 223 S CB 0.816 63.837 63.200 -0.298 0.000 0.879 223 S HN 0.404 nan 8.310 nan 0.000 0.528 224 P HA -0.173 nan 4.420 nan 0.000 0.217 224 P C 0.911 178.193 177.300 -0.030 0.000 1.151 224 P CA 1.829 64.887 63.100 -0.071 0.000 0.849 224 P CB -0.334 31.330 31.700 -0.059 0.000 0.787 225 N N -2.045 116.624 118.700 -0.051 0.000 2.494 225 N HA 0.051 4.792 4.740 0.002 0.000 0.182 225 N C 1.320 176.803 175.510 -0.046 0.000 1.076 225 N CA 0.972 53.998 53.050 -0.040 0.000 0.908 225 N CB -0.982 37.480 38.487 -0.043 0.000 0.967 225 N HN 0.137 nan 8.380 nan 0.000 0.449 226 G N 0.039 108.840 108.800 0.001 0.000 2.184 226 G HA2 -0.380 3.581 3.960 0.002 0.000 0.264 226 G HA3 -0.380 3.581 3.960 0.002 0.000 0.264 226 G C 0.877 175.872 174.900 0.158 0.000 0.975 226 G CA 0.718 45.839 45.100 0.033 0.000 0.642 226 G HN 0.475 nan 8.290 nan 0.000 0.536 227 K N -1.270 119.095 120.400 -0.058 0.000 2.323 227 K HA 0.279 4.600 4.320 0.002 0.000 0.197 227 K C 0.260 176.633 176.600 -0.378 0.000 1.043 227 K CA 0.559 56.636 56.287 -0.350 0.000 0.997 227 K CB 0.251 32.304 32.500 -0.744 0.000 0.807 227 K HN 0.474 nan 8.250 nan 0.000 0.497 228 Y N 0.054 120.586 120.300 0.386 0.000 2.598 228 Y HA 0.408 4.959 4.550 0.002 0.000 0.340 228 Y C -0.170 176.073 175.900 0.571 0.000 1.038 228 Y CA -2.317 56.045 58.100 0.437 0.000 1.100 228 Y CB 0.879 39.535 38.460 0.327 0.000 1.281 228 Y HN -0.163 nan 8.280 nan 0.000 0.488 229 I N 0.154 121.138 120.570 0.689 0.000 2.646 229 I HA 0.662 4.833 4.170 0.002 0.000 0.299 229 I C -1.501 174.902 176.117 0.477 0.000 1.036 229 I CA -1.096 60.444 61.300 0.399 0.000 1.074 229 I CB 1.717 39.733 38.000 0.027 0.000 1.258 229 I HN 0.383 nan 8.210 nan 0.000 0.430 230 L N 5.396 126.875 121.223 0.427 0.000 2.272 230 L HA 0.883 5.224 4.340 0.002 0.000 0.289 230 L C -0.286 176.712 176.870 0.213 0.000 1.032 230 L CA -0.262 54.777 54.840 0.330 0.000 0.810 230 L CB 0.715 42.904 42.059 0.217 0.000 1.205 230 L HN 0.932 nan 8.230 nan 0.000 0.422 231 A N 4.644 127.610 122.820 0.242 0.000 2.343 231 A HA 0.901 5.222 4.320 0.002 0.000 0.316 231 A C -0.598 177.107 177.584 0.202 0.000 1.104 231 A CA -0.217 51.921 52.037 0.167 0.000 0.768 231 A CB 1.172 20.242 19.000 0.115 0.000 1.213 231 A HN 0.962 nan 8.150 nan 0.000 0.456 232 A N 2.095 125.041 122.820 0.211 0.000 2.301 232 A HA 0.794 5.115 4.320 0.002 0.000 0.312 232 A C 0.396 178.068 177.584 0.146 0.000 1.182 232 A CA 0.059 52.218 52.037 0.204 0.000 0.826 232 A CB 0.282 19.439 19.000 0.261 0.000 1.134 232 A HN 1.390 nan 8.150 nan 0.000 0.501 233 T N 0.011 114.634 114.554 0.116 0.000 2.908 233 T HA 0.535 4.886 4.350 0.002 0.000 0.290 233 T C 0.154 174.877 174.700 0.038 0.000 1.034 233 T CA -0.682 61.461 62.100 0.070 0.000 1.010 233 T CB 1.033 69.939 68.868 0.063 0.000 1.068 233 T HN 0.378 nan 8.240 nan 0.000 0.481 234 L N 2.137 123.361 121.223 0.002 0.000 2.873 234 L HA 0.187 4.528 4.340 0.002 0.000 0.252 234 L C 0.383 177.222 176.870 -0.053 0.000 1.266 234 L CA 0.043 54.861 54.840 -0.036 0.000 1.111 234 L CB -0.852 41.154 42.059 -0.089 0.000 1.440 234 L HN 0.765 nan 8.230 nan 0.000 0.427 235 D N -1.798 118.578 120.400 -0.040 0.000 2.804 235 D HA 0.016 4.657 4.640 0.002 0.000 0.308 235 D C 0.115 176.371 176.300 -0.074 0.000 1.371 235 D CA -0.621 53.349 54.000 -0.050 0.000 0.823 235 D CB -0.173 40.610 40.800 -0.029 0.000 1.126 235 D HN 0.082 nan 8.370 nan 0.000 0.467 236 N N -0.132 118.490 118.700 -0.130 0.000 2.754 236 N HA -0.131 4.610 4.740 0.002 0.000 0.248 236 N C -0.889 174.496 175.510 -0.208 0.000 1.093 236 N CA 1.124 54.000 53.050 -0.290 0.000 0.699 236 N CB -1.785 36.556 38.487 -0.243 0.000 1.016 236 N HN 0.382 nan 8.380 nan 0.000 0.552 237 T N 0.691 115.229 114.554 -0.027 0.000 2.916 237 T HA 0.629 4.980 4.350 0.002 0.000 0.298 237 T C 0.230 175.012 174.700 0.137 0.000 1.031 237 T CA -0.555 61.593 62.100 0.081 0.000 0.993 237 T CB 2.372 71.257 68.868 0.029 0.000 1.045 237 T HN 0.068 nan 8.240 nan 0.000 0.454 238 L N 2.820 124.103 121.223 0.101 0.000 2.317 238 L HA 0.626 4.967 4.340 0.002 0.000 0.281 238 L C -0.045 176.874 176.870 0.081 0.000 1.024 238 L CA -0.770 54.114 54.840 0.074 0.000 0.810 238 L CB 1.515 43.525 42.059 -0.082 0.000 1.240 238 L HN 0.393 nan 8.230 nan 0.000 0.427 239 K N 3.207 123.697 120.400 0.149 0.000 2.371 239 K HA 0.540 4.861 4.320 0.002 0.000 0.251 239 K C -1.514 175.201 176.600 0.192 0.000 0.934 239 K CA -0.903 55.437 56.287 0.089 0.000 0.798 239 K CB 2.926 35.501 32.500 0.125 0.000 1.204 239 K HN 0.232 nan 8.250 nan 0.000 0.427 240 L N 2.920 124.174 121.223 0.050 0.000 2.272 240 L HA 0.468 4.809 4.340 0.002 0.000 0.289 240 L C -1.755 175.112 176.870 -0.005 0.000 1.032 240 L CA -0.072 54.860 54.840 0.152 0.000 0.810 240 L CB 0.409 42.557 42.059 0.148 0.000 1.205 240 L HN 0.519 nan 8.230 nan 0.000 0.422 241 W N 3.590 124.992 121.300 0.169 0.000 2.632 241 W HA 0.333 4.994 4.660 0.002 0.000 0.328 241 W C -0.271 176.429 176.519 0.301 0.000 1.044 241 W CA -0.521 56.928 57.345 0.174 0.000 1.225 241 W CB 1.312 30.878 29.460 0.176 0.000 1.396 241 W HN 0.425 nan 8.180 nan 0.000 0.499 242 D N 2.789 123.460 120.400 0.452 0.000 2.374 242 D HA -0.033 4.608 4.640 0.002 0.000 0.240 242 D C 0.714 177.174 176.300 0.265 0.000 1.229 242 D CA -0.157 54.066 54.000 0.372 0.000 0.895 242 D CB 0.469 41.429 40.800 0.268 0.000 1.046 242 D HN 0.460 nan 8.370 nan 0.000 0.498 243 Y N 1.849 122.340 120.300 0.319 0.000 2.373 243 Y HA -0.007 4.544 4.550 0.002 0.000 0.293 243 Y C 2.009 177.984 175.900 0.126 0.000 1.129 243 Y CA 0.281 58.496 58.100 0.192 0.000 1.226 243 Y CB -0.598 37.926 38.460 0.106 0.000 1.000 243 Y HN 0.170 nan 8.280 nan 0.000 0.549 244 S N 0.695 116.261 115.700 -0.224 0.000 2.382 244 S HA -0.127 4.344 4.470 0.002 0.000 0.228 244 S C 1.655 176.266 174.600 0.017 0.000 1.027 244 S CA 1.605 59.773 58.200 -0.054 0.000 0.991 244 S CB -0.216 62.891 63.200 -0.154 0.000 0.823 244 S HN 0.517 nan 8.310 nan 0.000 0.469 245 K N 0.331 120.747 120.400 0.028 0.000 2.400 245 K HA 0.183 4.505 4.320 0.002 0.000 0.194 245 K C 1.023 177.695 176.600 0.120 0.000 1.033 245 K CA 0.435 56.761 56.287 0.065 0.000 1.021 245 K CB 0.080 32.617 32.500 0.061 0.000 0.808 245 K HN 0.390 nan 8.250 nan 0.000 0.505 246 G N 2.951 111.863 108.800 0.186 0.000 2.295 246 G HA2 -0.280 3.681 3.960 0.002 0.000 0.287 246 G HA3 -0.280 3.681 3.960 0.002 0.000 0.287 246 G C -0.391 174.752 174.900 0.406 0.000 1.055 246 G CA 0.584 45.852 45.100 0.281 0.000 0.922 246 G HN 0.215 nan 8.290 nan 0.000 0.503 247 K N -0.064 120.564 120.400 0.379 0.000 2.463 247 K HA 0.577 4.898 4.320 0.002 0.000 0.255 247 K C 0.055 176.579 176.600 -0.127 0.000 0.942 247 K CA -0.858 55.507 56.287 0.130 0.000 0.814 247 K CB 0.994 33.530 32.500 0.060 0.000 1.122 247 K HN 0.473 nan 8.250 nan 0.000 0.425 248 C N 6.863 125.761 119.300 -0.669 0.000 2.566 248 C HA 0.358 4.819 4.460 0.002 0.000 0.393 248 C C 1.089 175.768 174.990 -0.517 0.000 1.309 248 C CA -0.523 57.856 59.018 -1.064 0.000 1.801 248 C CB -1.472 25.450 27.740 -1.363 0.000 2.493 248 C HN 1.010 nan 8.230 nan 0.000 0.575 249 L N 4.252 125.229 121.223 -0.411 0.000 2.316 249 L HA 0.295 4.636 4.340 0.002 0.000 0.207 249 L C 0.838 177.534 176.870 -0.289 0.000 1.070 249 L CA 0.781 55.451 54.840 -0.283 0.000 0.820 249 L CB -0.336 41.564 42.059 -0.264 0.000 0.992 249 L HN 0.557 nan 8.230 nan 0.000 0.466 250 K N 0.482 120.676 120.400 -0.343 0.000 2.502 250 K HA 0.468 4.789 4.320 0.002 0.000 0.257 250 K C -0.779 175.482 176.600 -0.565 0.000 0.938 250 K CA -0.305 55.714 56.287 -0.446 0.000 0.819 250 K CB 2.364 34.596 32.500 -0.447 0.000 1.333 250 K HN -0.078 nan 8.250 nan 0.000 0.434 251 T N -1.282 112.866 114.554 -0.676 0.000 2.887 251 T HA 0.709 5.061 4.350 0.002 0.000 0.288 251 T C -0.910 173.233 174.700 -0.929 0.000 1.021 251 T CA -0.672 61.060 62.100 -0.613 0.000 1.000 251 T CB 0.657 69.334 68.868 -0.318 0.000 1.034 251 T HN 0.365 nan 8.240 nan 0.000 0.467 252 Y N 1.409 121.461 120.300 -0.413 0.000 2.331 252 Y HA 0.636 5.187 4.550 0.002 0.000 0.334 252 Y C 0.914 176.528 175.900 -0.477 0.000 0.960 252 Y CA -0.764 56.862 58.100 -0.790 0.000 1.130 252 Y CB 2.167 39.653 38.460 -1.623 0.000 1.164 252 Y HN 1.110 nan 8.280 nan 0.000 0.458 253 T N -1.692 112.896 114.554 0.058 0.000 2.804 253 T HA 0.767 5.118 4.350 0.002 0.000 0.290 253 T C 0.596 175.640 174.700 0.574 0.000 1.099 253 T CA -0.377 61.922 62.100 0.332 0.000 1.011 253 T CB 1.707 70.659 68.868 0.139 0.000 1.291 253 T HN 1.095 nan 8.240 nan 0.000 0.523 254 G N 0.512 109.543 108.800 0.386 0.000 2.278 254 G HA2 -0.101 3.860 3.960 0.002 0.000 0.210 254 G HA3 -0.101 3.860 3.960 0.002 0.000 0.210 254 G C 0.216 175.198 174.900 0.136 0.000 1.000 254 G CA 0.277 45.561 45.100 0.308 0.000 0.635 254 G HN 1.422 nan 8.290 nan 0.000 0.495 255 H N 0.589 119.497 119.070 -0.271 0.000 2.490 255 H HA 0.819 5.376 4.556 0.002 0.000 0.354 255 H C -0.231 174.966 175.328 -0.219 0.000 1.365 255 H CA -0.128 55.497 56.048 -0.704 0.000 1.413 255 H CB 1.002 30.201 29.762 -0.940 0.000 1.631 255 H HN 0.184 nan 8.280 nan 0.000 0.607 256 K N 0.560 120.807 120.400 -0.254 0.000 2.339 256 K HA 0.256 4.577 4.320 0.002 0.000 0.264 256 K C -1.220 175.285 176.600 -0.158 0.000 0.986 256 K CA -0.469 55.707 56.287 -0.185 0.000 0.866 256 K CB 0.433 32.913 32.500 -0.034 0.000 1.103 256 K HN 0.703 nan 8.250 nan 0.000 0.441 257 N N 3.342 121.920 118.700 -0.203 0.000 2.732 257 N HA 0.159 4.900 4.740 0.002 0.000 0.247 257 N C -1.125 174.348 175.510 -0.061 0.000 1.305 257 N CA -0.148 52.859 53.050 -0.072 0.000 0.762 257 N CB 0.775 39.240 38.487 -0.036 0.000 1.361 257 N HN 0.752 nan 8.380 nan 0.000 0.545 258 E N 0.440 120.619 120.200 -0.036 0.000 2.572 258 E HA 0.212 4.563 4.350 0.002 0.000 0.220 258 E C 0.514 177.052 176.600 -0.105 0.000 0.945 258 E CA -0.075 56.285 56.400 -0.066 0.000 1.070 258 E CB 0.829 30.489 29.700 -0.066 0.000 1.090 258 E HN 0.193 nan 8.360 nan 0.000 0.506 259 K N -0.353 119.985 120.400 -0.103 0.000 2.443 259 K HA 0.215 4.536 4.320 0.002 0.000 0.200 259 K C -0.133 176.217 176.600 -0.417 0.000 1.278 259 K CA 0.573 56.670 56.287 -0.317 0.000 0.925 259 K CB 0.642 32.871 32.500 -0.452 0.000 1.225 259 K HN -0.036 nan 8.250 nan 0.000 0.514 260 Y N -0.447 119.884 120.300 0.051 0.000 2.549 260 Y HA 0.275 4.826 4.550 0.001 0.000 0.339 260 Y C 0.069 176.054 175.900 0.140 0.000 1.053 260 Y CA -1.147 57.021 58.100 0.113 0.000 1.105 260 Y CB 1.380 39.897 38.460 0.095 0.000 1.258 260 Y HN -0.189 nan 8.280 nan 0.000 0.478 261 C N 4.312 123.848 119.300 0.393 0.000 2.311 261 C HA 0.396 4.857 4.460 0.002 0.000 0.357 261 C C 0.306 175.364 174.990 0.112 0.000 1.086 261 C CA -0.811 58.386 59.018 0.299 0.000 1.486 261 C CB -2.614 25.422 27.740 0.493 0.000 1.974 261 C HN 0.440 nan 8.230 nan 0.000 0.508 262 I N 3.128 123.745 120.570 0.078 0.000 2.353 262 I HA 0.324 4.495 4.170 0.002 0.000 0.293 262 I C 0.171 176.153 176.117 -0.225 0.000 0.992 262 I CA -0.232 61.076 61.300 0.013 0.000 1.268 262 I CB 0.817 38.873 38.000 0.093 0.000 1.387 262 I HN 0.403 nan 8.210 nan 0.000 0.478 263 F N 4.264 124.004 119.950 -0.350 0.000 2.450 263 F HA 0.447 4.975 4.527 0.001 0.000 0.339 263 F C 0.806 176.175 175.800 -0.718 0.000 1.146 263 F CA 0.093 57.560 58.000 -0.889 0.000 1.267 263 F CB 0.721 39.404 39.000 -0.528 0.000 1.178 263 F HN 0.457 nan 8.300 nan 0.000 0.585 264 A N 2.672 125.002 122.820 -0.816 0.000 2.479 264 A HA 0.769 5.090 4.320 0.002 0.000 0.296 264 A C -1.060 176.529 177.584 0.008 0.000 1.121 264 A CA -0.845 51.073 52.037 -0.198 0.000 0.743 264 A CB 1.505 20.477 19.000 -0.047 0.000 1.323 264 A HN 0.760 nan 8.150 nan 0.000 0.415 265 N N -0.471 118.247 118.700 0.030 0.000 2.416 265 N HA 0.472 5.213 4.740 0.002 0.000 0.276 265 N C -1.858 173.662 175.510 0.017 0.000 1.261 265 N CA -0.282 52.850 53.050 0.138 0.000 0.790 265 N CB 1.541 40.132 38.487 0.173 0.000 1.554 265 N HN 0.466 nan 8.380 nan 0.000 0.481 266 F N 0.720 120.774 119.950 0.174 0.000 2.411 266 F HA 0.252 4.780 4.527 0.002 0.000 0.355 266 F C 1.196 177.094 175.800 0.163 0.000 1.117 266 F CA -0.401 57.693 58.000 0.157 0.000 1.139 266 F CB 1.345 40.443 39.000 0.164 0.000 1.120 266 F HN 0.205 nan 8.300 nan 0.000 0.493 267 S N 2.884 118.773 115.700 0.315 0.000 2.457 267 S HA 0.497 4.968 4.470 0.002 0.000 0.289 267 S C 0.351 175.051 174.600 0.166 0.000 1.163 267 S CA -0.584 57.786 58.200 0.282 0.000 1.078 267 S CB 0.876 64.327 63.200 0.418 0.000 0.987 267 S HN 0.603 nan 8.310 nan 0.000 0.482 268 V N 2.458 122.455 119.914 0.138 0.000 3.382 268 V HA 0.197 4.318 4.120 0.002 0.000 0.296 268 V C 1.596 177.713 176.094 0.037 0.000 1.529 268 V CA 0.554 62.891 62.300 0.061 0.000 1.048 268 V CB -0.548 31.329 31.823 0.091 0.000 0.878 268 V HN 0.814 nan 8.190 nan 0.000 0.442 269 T N -1.485 113.117 114.554 0.081 0.000 2.867 269 T HA 0.271 4.622 4.350 0.002 0.000 0.268 269 T C 1.283 176.009 174.700 0.044 0.000 1.057 269 T CA 1.601 63.746 62.100 0.075 0.000 1.136 269 T CB -0.135 68.804 68.868 0.118 0.000 0.874 269 T HN 0.838 nan 8.240 nan 0.000 0.466 270 G N 0.705 109.523 108.800 0.031 0.000 3.387 270 G HA2 0.572 4.533 3.960 0.002 0.000 0.194 270 G HA3 0.572 4.533 3.960 0.002 0.000 0.194 270 G C 0.396 175.190 174.900 -0.177 0.000 1.417 270 G CA -0.283 44.816 45.100 -0.002 0.000 0.777 270 G HN 0.567 nan 8.290 nan 0.000 0.721 271 G N 0.155 108.771 108.800 -0.307 0.000 2.614 271 G HA2 0.418 4.379 3.960 0.002 0.000 0.239 271 G HA3 0.418 4.379 3.960 0.002 0.000 0.239 271 G C -0.357 173.685 174.900 -1.430 0.000 1.240 271 G CA -0.279 44.245 45.100 -0.961 0.000 0.842 271 G HN 0.233 nan 8.290 nan 0.000 0.584 272 K N 1.238 120.991 120.400 -1.078 0.000 2.263 272 K HA 0.199 4.520 4.320 0.002 0.000 0.282 272 K C -0.794 175.560 176.600 -0.410 0.000 1.089 272 K CA 0.058 56.012 56.287 -0.555 0.000 0.907 272 K CB 0.806 33.188 32.500 -0.196 0.000 1.148 272 K HN 0.567 nan 8.250 nan 0.000 0.470 273 W N 2.743 124.123 121.300 0.134 0.000 2.820 273 W HA 0.505 5.166 4.660 0.002 0.000 0.350 273 W C 0.042 176.571 176.519 0.016 0.000 1.116 273 W CA -1.231 56.170 57.345 0.094 0.000 1.146 273 W CB 0.885 30.403 29.460 0.096 0.000 1.433 273 W HN 0.102 nan 8.180 nan 0.000 0.561 274 I N 2.358 123.052 120.570 0.206 0.000 2.412 274 I HA 0.427 4.598 4.170 0.002 0.000 0.296 274 I C -0.402 175.822 176.117 0.180 0.000 0.987 274 I CA -1.076 60.188 61.300 -0.060 0.000 1.180 274 I CB 1.114 38.756 38.000 -0.596 0.000 1.340 274 I HN 0.133 nan 8.210 nan 0.000 0.455 275 V N 4.790 124.760 119.914 0.092 0.000 2.588 275 V HA 0.657 4.778 4.120 0.002 0.000 0.304 275 V C -0.140 176.006 176.094 0.087 0.000 1.042 275 V CA -0.427 61.920 62.300 0.078 0.000 0.877 275 V CB 2.069 33.900 31.823 0.013 0.000 0.996 275 V HN 0.868 nan 8.190 nan 0.000 0.425 276 S N 2.461 118.231 115.700 0.117 0.000 2.550 276 S HA 0.778 5.249 4.470 0.002 0.000 0.270 276 S C 0.009 174.655 174.600 0.077 0.000 1.145 276 S CA 0.099 58.356 58.200 0.096 0.000 0.852 276 S CB 1.818 65.107 63.200 0.148 0.000 1.119 276 S HN 1.173 nan 8.310 nan 0.000 0.465 277 G N 1.087 109.928 108.800 0.068 0.000 2.588 277 G HA2 0.571 4.532 3.960 0.002 0.000 0.278 277 G HA3 0.571 4.532 3.960 0.002 0.000 0.278 277 G C -0.369 174.621 174.900 0.150 0.000 1.307 277 G CA -0.072 45.077 45.100 0.082 0.000 1.016 277 G HN 1.030 nan 8.290 nan 0.000 0.503 278 S N -2.187 113.597 115.700 0.141 0.000 2.547 278 S HA 0.267 4.738 4.470 0.002 0.000 0.270 278 S C 0.169 174.834 174.600 0.109 0.000 1.150 278 S CA -0.520 57.775 58.200 0.158 0.000 0.850 278 S CB 1.646 64.968 63.200 0.204 0.000 1.118 278 S HN 0.576 nan 8.310 nan 0.000 0.461 279 E N 0.780 121.039 120.200 0.098 0.000 2.511 279 E HA -0.013 4.338 4.350 0.002 0.000 0.196 279 E C 0.072 176.723 176.600 0.084 0.000 1.066 279 E CA 0.604 57.059 56.400 0.092 0.000 0.871 279 E CB 0.040 29.819 29.700 0.131 0.000 0.863 279 E HN 0.608 nan 8.360 nan 0.000 0.520 280 D N -0.610 119.854 120.400 0.106 0.000 2.427 280 D HA -0.003 4.638 4.640 0.002 0.000 0.224 280 D C -0.174 176.192 176.300 0.110 0.000 1.157 280 D CA -0.336 53.730 54.000 0.109 0.000 0.828 280 D CB -0.036 40.845 40.800 0.135 0.000 0.974 280 D HN -0.136 nan 8.370 nan 0.000 0.498 281 N N -0.762 117.998 118.700 0.100 0.000 2.925 281 N HA -0.151 4.590 4.740 0.002 0.000 0.244 281 N C -0.759 174.824 175.510 0.122 0.000 1.000 281 N CA 0.558 53.666 53.050 0.098 0.000 0.895 281 N CB -1.646 36.897 38.487 0.093 0.000 1.119 281 N HN 0.418 nan 8.380 nan 0.000 0.569 282 L N -0.007 121.291 121.223 0.125 0.000 2.330 282 L HA 0.661 5.002 4.340 0.002 0.000 0.271 282 L C 0.439 177.337 176.870 0.048 0.000 1.013 282 L CA -1.188 53.676 54.840 0.039 0.000 0.816 282 L CB 1.874 43.891 42.059 -0.070 0.000 1.287 282 L HN -0.249 nan 8.230 nan 0.000 0.435 283 V N 1.463 121.287 119.914 -0.150 0.000 2.432 283 V HA 0.252 4.373 4.120 0.002 0.000 0.275 283 V C -0.743 175.148 176.094 -0.338 0.000 1.043 283 V CA -0.398 61.783 62.300 -0.197 0.000 0.925 283 V CB 0.847 32.425 31.823 -0.408 0.000 0.985 283 V HN 0.356 nan 8.190 nan 0.000 0.466 284 Y N 4.758 124.814 120.300 -0.406 0.000 2.342 284 Y HA 0.637 5.188 4.550 0.002 0.000 0.334 284 Y C 0.286 175.742 175.900 -0.739 0.000 1.067 284 Y CA -0.747 56.932 58.100 -0.701 0.000 1.128 284 Y CB 1.520 39.359 38.460 -1.034 0.000 1.200 284 Y HN 0.434 nan 8.280 nan 0.000 0.464 285 I N 3.372 123.534 120.570 -0.681 0.000 2.466 285 I HA 0.277 4.448 4.170 0.002 0.000 0.289 285 I C -1.008 174.855 176.117 -0.423 0.000 1.026 285 I CA -0.755 60.272 61.300 -0.455 0.000 1.078 285 I CB 1.393 39.097 38.000 -0.494 0.000 1.249 285 I HN 0.426 nan 8.210 nan 0.000 0.429 286 W N 3.744 125.016 121.300 -0.047 0.000 2.706 286 W HA 0.305 4.966 4.660 0.002 0.000 0.346 286 W C 0.156 176.810 176.519 0.225 0.000 1.071 286 W CA -0.636 56.748 57.345 0.065 0.000 1.206 286 W CB 1.599 31.119 29.460 0.099 0.000 1.413 286 W HN 0.440 nan 8.180 nan 0.000 0.542 287 N N 2.742 121.764 118.700 0.537 0.000 2.452 287 N HA -0.047 4.695 4.740 0.002 0.000 0.266 287 N C 0.773 176.563 175.510 0.466 0.000 1.209 287 N CA 0.195 53.587 53.050 0.571 0.000 0.929 287 N CB 1.050 39.795 38.487 0.430 0.000 1.063 287 N HN 0.535 nan 8.380 nan 0.000 0.472 288 L N 4.041 125.479 121.223 0.359 0.000 2.042 288 L HA -0.210 4.131 4.340 0.002 0.000 0.210 288 L C 2.018 179.083 176.870 0.324 0.000 1.076 288 L CA 1.465 56.479 54.840 0.290 0.000 0.749 288 L CB 0.008 42.183 42.059 0.194 0.000 0.893 288 L HN 0.596 nan 8.230 nan 0.000 0.432 289 Q N -0.974 118.958 119.800 0.220 0.000 2.123 289 Q HA -0.088 4.253 4.340 0.002 0.000 0.196 289 Q C 2.262 178.334 176.000 0.119 0.000 0.958 289 Q CA 1.959 57.845 55.803 0.139 0.000 0.841 289 Q CB -0.452 28.344 28.738 0.097 0.000 0.915 289 Q HN 0.688 nan 8.270 nan 0.000 0.455 290 T N -2.198 112.452 114.554 0.161 0.000 3.067 290 T HA 0.079 4.430 4.350 0.002 0.000 0.257 290 T C 0.642 175.422 174.700 0.133 0.000 1.105 290 T CA 0.545 62.721 62.100 0.127 0.000 1.104 290 T CB 0.136 69.088 68.868 0.139 0.000 0.925 290 T HN 0.337 nan 8.240 nan 0.000 0.498 291 K N 0.439 120.979 120.400 0.233 0.000 3.500 291 K HA -0.160 4.161 4.320 0.002 0.000 0.313 291 K C -0.422 176.420 176.600 0.403 0.000 1.338 291 K CA 1.072 57.508 56.287 0.249 0.000 0.963 291 K CB -1.900 30.516 32.500 -0.139 0.000 1.267 291 K HN 0.618 nan 8.250 nan 0.000 0.448 292 E N 1.151 121.558 120.200 0.344 0.000 2.338 292 E HA 0.217 4.568 4.350 0.002 0.000 0.272 292 E C 0.217 177.012 176.600 0.325 0.000 1.029 292 E CA -0.385 56.192 56.400 0.295 0.000 0.872 292 E CB 0.725 30.532 29.700 0.178 0.000 1.015 292 E HN 0.133 nan 8.360 nan 0.000 0.417 293 I N 3.177 123.856 120.570 0.181 0.000 2.598 293 I HA -0.111 4.060 4.170 0.002 0.000 0.284 293 I C 1.321 177.356 176.117 -0.136 0.000 1.140 293 I CA 0.116 61.325 61.300 -0.152 0.000 1.420 293 I CB 0.482 38.343 38.000 -0.231 0.000 1.387 293 I HN 0.469 nan 8.210 nan 0.000 0.553 294 V N 1.923 121.695 119.914 -0.237 0.000 3.621 294 V HA 0.292 4.413 4.120 0.002 0.000 0.263 294 V C 0.345 176.236 176.094 -0.337 0.000 1.272 294 V CA 0.211 62.355 62.300 -0.261 0.000 1.080 294 V CB -0.021 31.591 31.823 -0.353 0.000 0.816 294 V HN 0.876 nan 8.190 nan 0.000 0.451 295 Q N 0.142 119.692 119.800 -0.417 0.000 2.479 295 Q HA 0.515 4.856 4.340 0.002 0.000 0.276 295 Q C -1.966 173.717 176.000 -0.528 0.000 0.989 295 Q CA -0.622 54.937 55.803 -0.408 0.000 0.864 295 Q CB 2.585 31.103 28.738 -0.366 0.000 1.444 295 Q HN 0.472 nan 8.270 nan 0.000 0.388 296 K N 2.563 122.659 120.400 -0.507 0.000 2.426 296 K HA 0.527 4.848 4.320 0.002 0.000 0.254 296 K C -1.181 175.119 176.600 -0.500 0.000 0.936 296 K CA -0.431 55.473 56.287 -0.638 0.000 0.801 296 K CB 1.594 33.672 32.500 -0.702 0.000 1.139 296 K HN 0.416 nan 8.250 nan 0.000 0.424 297 L N 3.153 124.028 121.223 -0.580 0.000 2.265 297 L HA 0.379 4.720 4.340 0.002 0.000 0.289 297 L C -0.161 176.467 176.870 -0.402 0.000 1.033 297 L CA -0.633 53.796 54.840 -0.684 0.000 0.814 297 L CB 1.197 42.408 42.059 -1.413 0.000 1.203 297 L HN 0.552 nan 8.230 nan 0.000 0.423 298 Q N 1.851 121.562 119.800 -0.148 0.000 2.256 298 Q HA 0.591 4.932 4.340 0.002 0.000 0.257 298 Q C 0.373 176.500 176.000 0.210 0.000 0.936 298 Q CA 0.266 56.080 55.803 0.019 0.000 0.903 298 Q CB 1.822 30.552 28.738 -0.013 0.000 1.263 298 Q HN 0.853 nan 8.270 nan 0.000 0.440 299 G N 2.541 111.442 108.800 0.169 0.000 3.914 299 G HA2 -0.081 3.880 3.960 0.002 0.000 0.187 299 G HA3 -0.081 3.880 3.960 0.002 0.000 0.187 299 G C -0.266 174.649 174.900 0.024 0.000 0.927 299 G CA -0.478 44.679 45.100 0.095 0.000 0.893 299 G HN 0.636 nan 8.290 nan 0.000 0.354 300 H N 1.502 120.659 119.070 0.145 0.000 2.771 300 H HA 0.367 4.924 4.556 0.002 0.000 0.364 300 H C 1.123 176.480 175.328 0.048 0.000 1.133 300 H CA 1.453 57.551 56.048 0.084 0.000 1.423 300 H CB 1.475 31.292 29.762 0.092 0.000 1.425 300 H HN 0.305 nan 8.280 nan 0.000 0.606 301 T N -1.395 113.267 114.554 0.180 0.000 3.182 301 T HA 0.184 4.535 4.350 0.002 0.000 0.277 301 T C 0.117 174.856 174.700 0.065 0.000 1.013 301 T CA -0.463 61.694 62.100 0.094 0.000 0.900 301 T CB 0.431 69.337 68.868 0.064 0.000 1.098 301 T HN 0.422 nan 8.240 nan 0.000 0.543 302 D N 0.002 120.437 120.400 0.058 0.000 2.643 302 D HA 0.324 4.965 4.640 0.002 0.000 0.283 302 D C -0.666 175.610 176.300 -0.041 0.000 1.242 302 D CA -0.654 53.344 54.000 -0.002 0.000 0.863 302 D CB 2.235 43.015 40.800 -0.034 0.000 1.382 302 D HN -0.059 nan 8.370 nan 0.000 0.444 303 V N 1.110 120.970 119.914 -0.090 0.000 2.625 303 V HA -0.023 4.098 4.120 0.002 0.000 0.305 303 V C 0.378 176.371 176.094 -0.169 0.000 1.055 303 V CA 0.182 62.406 62.300 -0.127 0.000 1.209 303 V CB 0.514 32.167 31.823 -0.283 0.000 0.877 303 V HN 0.279 nan 8.190 nan 0.000 0.489 304 V N 7.528 127.374 119.914 -0.112 0.000 2.356 304 V HA 0.115 4.236 4.120 0.002 0.000 0.258 304 V C 0.911 176.951 176.094 -0.089 0.000 1.065 304 V CA 0.124 62.331 62.300 -0.154 0.000 0.935 304 V CB 0.654 32.440 31.823 -0.062 0.000 1.061 304 V HN 0.831 nan 8.190 nan 0.000 0.484 305 I N 4.019 124.519 120.570 -0.116 0.000 3.030 305 I HA 0.140 4.311 4.170 0.002 0.000 0.270 305 I C 1.007 177.189 176.117 0.108 0.000 1.211 305 I CA 1.062 62.345 61.300 -0.029 0.000 1.479 305 I CB 0.511 38.467 38.000 -0.074 0.000 1.105 305 I HN 0.589 nan 8.210 nan 0.000 0.447 306 S N -0.965 114.753 115.700 0.031 0.000 2.536 306 S HA 0.714 5.185 4.470 0.002 0.000 0.271 306 S C -0.518 174.046 174.600 -0.060 0.000 1.134 306 S CA -0.152 58.056 58.200 0.013 0.000 0.897 306 S CB 0.980 64.071 63.200 -0.182 0.000 1.094 306 S HN 0.336 nan 8.310 nan 0.000 0.473 307 T N 0.724 115.238 114.554 -0.065 0.000 2.896 307 T HA 0.927 5.278 4.350 0.002 0.000 0.297 307 T C -0.687 173.995 174.700 -0.030 0.000 1.108 307 T CA -0.720 61.364 62.100 -0.027 0.000 1.004 307 T CB 1.502 70.367 68.868 -0.005 0.000 1.159 307 T HN 1.211 nan 8.240 nan 0.000 0.499 308 A N 0.373 123.232 122.820 0.065 0.000 2.549 308 A HA 0.721 5.042 4.320 0.002 0.000 0.297 308 A C -0.827 176.990 177.584 0.388 0.000 1.061 308 A CA -0.886 51.258 52.037 0.178 0.000 0.690 308 A CB 1.194 20.248 19.000 0.090 0.000 1.287 308 A HN 1.101 nan 8.150 nan 0.000 0.402 309 C N 1.942 121.474 119.300 0.386 0.000 2.351 309 C HA 0.541 5.002 4.460 0.002 0.000 0.326 309 C C 0.426 175.534 174.990 0.198 0.000 1.272 309 C CA -0.532 58.675 59.018 0.314 0.000 1.650 309 C CB 0.360 28.245 27.740 0.242 0.000 2.257 309 C HN 0.922 nan 8.230 nan 0.000 0.505 310 H N 5.188 124.093 119.070 -0.275 0.000 2.897 310 H HA 0.039 4.597 4.556 0.002 0.000 0.347 310 H C -1.289 173.910 175.328 -0.215 0.000 1.068 310 H CA -0.200 55.430 56.048 -0.696 0.000 1.426 310 H CB 1.379 30.660 29.762 -0.802 0.000 1.410 310 H HN 0.483 nan 8.280 nan 0.000 0.597 311 P HA -0.092 nan 4.420 nan 0.000 0.223 311 P C 0.952 178.243 177.300 -0.016 0.000 1.151 311 P CA 1.600 64.590 63.100 -0.184 0.000 0.787 311 P CB 0.378 31.934 31.700 -0.239 0.000 0.788 312 T N -6.116 108.523 114.554 0.142 0.000 2.980 312 T HA 0.173 4.524 4.350 0.002 0.000 0.252 312 T C 0.632 175.446 174.700 0.190 0.000 0.962 312 T CA -0.188 62.014 62.100 0.171 0.000 0.932 312 T CB 0.190 69.141 68.868 0.138 0.000 1.188 312 T HN -0.113 nan 8.240 nan 0.000 0.500 313 E N 2.421 122.790 120.200 0.282 0.000 2.227 313 E HA 0.388 4.739 4.350 0.002 0.000 0.268 313 E C -0.736 175.918 176.600 0.089 0.000 0.990 313 E CA -0.736 55.691 56.400 0.045 0.000 0.856 313 E CB 0.848 30.434 29.700 -0.189 0.000 1.159 313 E HN 0.211 nan 8.360 nan 0.000 0.401 314 N N 2.030 120.785 118.700 0.091 0.000 2.819 314 N HA 0.185 4.926 4.740 0.002 0.000 0.284 314 N C -0.434 175.247 175.510 0.286 0.000 1.196 314 N CA 0.324 53.490 53.050 0.194 0.000 1.114 314 N CB -0.215 38.313 38.487 0.068 0.000 1.437 314 N HN 0.295 nan 8.380 nan 0.000 0.518 315 I N 1.503 122.250 120.570 0.295 0.000 2.498 315 I HA 0.433 4.604 4.170 0.002 0.000 0.290 315 I C -0.133 176.197 176.117 0.355 0.000 1.032 315 I CA -0.693 60.800 61.300 0.323 0.000 1.073 315 I CB 2.035 40.054 38.000 0.031 0.000 1.251 315 I HN -0.021 nan 8.210 nan 0.000 0.426 316 I N 4.790 125.599 120.570 0.399 0.000 2.441 316 I HA 0.621 4.792 4.170 0.002 0.000 0.295 316 I C 0.023 176.445 176.117 0.508 0.000 0.994 316 I CA -0.511 60.973 61.300 0.306 0.000 1.144 316 I CB 2.000 39.912 38.000 -0.147 0.000 1.314 316 I HN 0.615 nan 8.210 nan 0.000 0.445 317 A N 4.634 127.734 122.820 0.468 0.000 2.317 317 A HA 0.810 5.131 4.320 0.002 0.000 0.327 317 A C -0.317 177.385 177.584 0.197 0.000 1.178 317 A CA -0.399 51.792 52.037 0.256 0.000 0.817 317 A CB 0.992 19.912 19.000 -0.132 0.000 1.189 317 A HN 0.705 nan 8.150 nan 0.000 0.489 318 S N 0.522 116.390 115.700 0.281 0.000 2.568 318 S HA 0.917 5.388 4.470 0.002 0.000 0.293 318 S C -0.487 174.211 174.600 0.164 0.000 1.089 318 S CA -0.128 58.223 58.200 0.251 0.000 0.945 318 S CB 1.884 65.365 63.200 0.468 0.000 1.077 318 S HN 2.119 nan 8.310 nan 0.000 0.485 319 A N 0.573 123.352 122.820 -0.067 0.000 2.515 319 A HA 0.976 5.297 4.320 0.002 0.000 0.298 319 A C -0.477 176.891 177.584 -0.359 0.000 1.059 319 A CA -0.549 51.380 52.037 -0.179 0.000 0.698 319 A CB 1.313 20.238 19.000 -0.125 0.000 1.289 319 A HN 1.815 nan 8.150 nan 0.000 0.404 320 A N 0.960 123.561 122.820 -0.366 0.000 2.435 320 A HA 0.838 5.159 4.320 0.002 0.000 0.296 320 A C -0.210 177.262 177.584 -0.186 0.000 1.147 320 A CA -0.645 51.184 52.037 -0.347 0.000 0.775 320 A CB 0.599 19.339 19.000 -0.433 0.000 1.340 320 A HN 0.878 nan 8.150 nan 0.000 0.427 321 L N -0.648 120.468 121.223 -0.178 0.000 2.671 321 L HA 0.230 4.572 4.340 0.002 0.000 0.188 321 L C 1.883 178.708 176.870 -0.076 0.000 1.165 321 L CA -0.084 54.668 54.840 -0.146 0.000 0.926 321 L CB -0.045 41.882 42.059 -0.221 0.000 1.664 321 L HN 1.031 nan 8.230 nan 0.000 0.512 322 E N 0.482 120.650 120.200 -0.054 0.000 2.118 322 E HA -0.256 4.095 4.350 0.002 0.000 0.195 322 E C 1.620 178.218 176.600 -0.003 0.000 0.992 322 E CA 1.594 57.983 56.400 -0.019 0.000 0.804 322 E CB -0.119 29.578 29.700 -0.005 0.000 0.741 322 E HN 0.518 nan 8.360 nan 0.000 0.458 323 N N -0.357 118.342 118.700 -0.002 0.000 2.512 323 N HA -0.117 4.624 4.740 0.002 0.000 0.183 323 N C 0.964 176.487 175.510 0.021 0.000 1.073 323 N CA 1.326 54.383 53.050 0.012 0.000 0.911 323 N CB 0.161 38.657 38.487 0.015 0.000 0.964 323 N HN 0.243 nan 8.380 nan 0.000 0.447 324 D N -0.544 119.867 120.400 0.020 0.000 3.234 324 D HA 0.076 4.717 4.640 0.002 0.000 0.281 324 D C 0.098 176.425 176.300 0.045 0.000 1.405 324 D CA 0.646 54.675 54.000 0.048 0.000 1.115 324 D CB 0.275 41.119 40.800 0.074 0.000 1.198 324 D HN 0.030 nan 8.370 nan 0.000 0.388 325 K N 0.117 120.531 120.400 0.024 0.000 3.472 325 K HA -0.138 4.183 4.320 0.002 0.000 0.315 325 K C -0.017 176.623 176.600 0.067 0.000 1.320 325 K CA 1.077 57.386 56.287 0.037 0.000 0.962 325 K CB -2.261 30.273 32.500 0.056 0.000 1.251 325 K HN 0.489 nan 8.250 nan 0.000 0.443 326 T N -1.397 113.199 114.554 0.069 0.000 2.952 326 T HA 0.751 5.103 4.350 0.002 0.000 0.286 326 T C 0.174 174.917 174.700 0.072 0.000 1.024 326 T CA -1.030 61.104 62.100 0.055 0.000 1.029 326 T CB 1.856 70.746 68.868 0.038 0.000 1.094 326 T HN 0.158 nan 8.240 nan 0.000 0.515 327 I N 1.071 121.603 120.570 -0.063 0.000 2.441 327 I HA 0.469 4.641 4.170 0.002 0.000 0.295 327 I C 0.176 176.233 176.117 -0.102 0.000 0.994 327 I CA -0.856 60.393 61.300 -0.085 0.000 1.144 327 I CB 1.841 39.640 38.000 -0.335 0.000 1.314 327 I HN 0.532 nan 8.210 nan 0.000 0.445 328 K N 6.231 126.627 120.400 -0.006 0.000 2.259 328 K HA 0.685 5.007 4.320 0.002 0.000 0.252 328 K C -1.320 175.157 176.600 -0.204 0.000 0.936 328 K CA -0.682 55.451 56.287 -0.257 0.000 0.810 328 K CB 2.273 34.442 32.500 -0.551 0.000 1.143 328 K HN 0.429 nan 8.250 nan 0.000 0.427 329 L N 2.789 123.855 121.223 -0.262 0.000 2.296 329 L HA 0.503 4.844 4.340 0.002 0.000 0.286 329 L C -1.251 175.525 176.870 -0.157 0.000 1.023 329 L CA -0.770 54.066 54.840 -0.007 0.000 0.812 329 L CB 0.729 42.911 42.059 0.205 0.000 1.223 329 L HN 0.505 nan 8.230 nan 0.000 0.421 330 W N 3.446 124.843 121.300 0.161 0.000 2.702 330 W HA 0.587 5.248 4.660 0.001 0.000 0.331 330 W C -0.199 176.515 176.519 0.326 0.000 1.049 330 W CA -0.683 56.772 57.345 0.182 0.000 1.230 330 W CB 1.448 31.000 29.460 0.153 0.000 1.408 330 W HN 0.154 nan 8.180 nan 0.000 0.492 331 K N 2.030 122.693 120.400 0.438 0.000 2.397 331 K HA 0.608 4.929 4.320 0.002 0.000 0.253 331 K C -1.035 175.537 176.600 -0.046 0.000 0.932 331 K CA -0.383 56.042 56.287 0.230 0.000 0.795 331 K CB 2.276 34.843 32.500 0.112 0.000 1.159 331 K HN 0.480 nan 8.250 nan 0.000 0.424 332 S N 2.226 117.676 115.700 -0.417 0.000 2.568 332 S HA 0.300 4.771 4.470 0.002 0.000 0.302 332 S C 0.242 174.682 174.600 -0.268 0.000 1.082 332 S CA -0.572 57.266 58.200 -0.603 0.000 1.009 332 S CB 1.065 63.441 63.200 -1.373 0.000 1.069 332 S HN 0.566 nan 8.310 nan 0.000 0.500 333 D N 1.153 121.448 120.400 -0.175 0.000 2.317 333 D HA 0.087 4.728 4.640 0.002 0.000 0.211 333 D C 0.911 177.182 176.300 -0.050 0.000 0.966 333 D CA 0.731 54.680 54.000 -0.086 0.000 0.876 333 D CB -0.170 40.596 40.800 -0.058 0.000 0.927 333 D HN 0.623 nan 8.370 nan 0.000 0.519 334 C N 0.000 119.272 119.300 -0.046 0.000 2.653 334 C HA 0.000 4.461 4.460 0.002 0.000 0.325 334 C CA 0.000 59.051 59.018 0.055 0.000 1.963 334 C CB 0.000 27.792 27.740 0.087 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568