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 2vqq_1_B DATA FIRST_RESID 7 DATA SEQUENCE RFTTGLVYDT LMLKHXXXXX XXXXXXXXXG RIQSIWSRLQ ETGLRGKCEA DATA SEQUENCE IRGRKATLEE LQTVHSEAHT LLYGTNPLXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXDSDT IWNEVHSAGA ARLAVGCVVE LVFKVATGEL KNGFAVVRPP DATA SEQUENCE GHHAEESTPM GFCYFNSVAV AAKLLQQRLS VSKILIVDWD VHHGNGTQQA DATA SEQUENCE FYSDPSVLYM SLHRYDDGNF FPGSGAPDEV GTGPGVGFNV NMAFTGGLDP DATA SEQUENCE PMGDAEYLAA FRTVVMPIAS EFAPDVVLVS SGFDAVEGHP TPLGGYNLSA DATA SEQUENCE RCFGYLTKQL MGLAGGRIVL ALEGGHDLTA ICDASEACVS ALLGNELDPL DATA SEQUENCE PEKVLQQRPN ANAVRSMEKV MEIHSKYWRC LQRTTSTAGR SLIEAQTCE 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.399 176.300 0.165 0.000 0.893 7 R CA 0.000 56.169 56.100 0.116 0.000 0.921 7 R CB 0.000 30.351 30.300 0.084 0.000 0.687 8 F N 3.444 123.414 119.950 0.033 0.000 2.652 8 F HA 0.456 4.993 4.527 0.017 0.000 0.352 8 F C 0.421 176.243 175.800 0.036 0.000 1.259 8 F CA 0.918 58.938 58.000 0.034 0.000 1.249 8 F CB 0.261 39.278 39.000 0.028 0.000 1.628 8 F HN 0.895 nan 8.300 nan 0.000 0.654 9 T N -0.781 113.672 114.554 -0.168 0.000 2.645 9 T HA 0.363 4.723 4.350 0.016 0.000 0.273 9 T C -0.062 174.534 174.700 -0.173 0.000 0.960 9 T CA -0.958 61.033 62.100 -0.182 0.000 1.051 9 T CB 1.012 69.848 68.868 -0.053 0.000 1.366 9 T HN 0.022 nan 8.240 nan 0.000 0.536 10 T N 1.464 115.962 114.554 -0.093 0.000 2.853 10 T HA 0.499 4.859 4.350 0.016 0.000 0.298 10 T C 0.702 175.415 174.700 0.021 0.000 0.978 10 T CA -0.164 61.917 62.100 -0.032 0.000 1.152 10 T CB 0.115 68.982 68.868 -0.002 0.000 0.914 10 T HN 0.889 nan 8.240 nan 0.000 0.539 11 G N 2.447 111.280 108.800 0.055 0.000 2.412 11 G HA2 0.648 4.618 3.960 0.016 0.000 0.318 11 G HA3 0.648 4.618 3.960 0.016 0.000 0.318 11 G C -0.902 174.102 174.900 0.174 0.000 1.146 11 G CA -0.719 44.445 45.100 0.106 0.000 0.882 11 G HN 0.663 nan 8.290 nan 0.000 0.501 12 L N 0.738 122.096 121.223 0.226 0.000 2.370 12 L HA 0.690 5.039 4.340 0.016 0.000 0.266 12 L C -0.610 176.456 176.870 0.327 0.000 1.002 12 L CA -1.199 53.848 54.840 0.346 0.000 0.818 12 L CB 2.350 44.682 42.059 0.456 0.000 1.325 12 L HN 0.363 nan 8.230 nan 0.000 0.418 13 V N 2.404 122.503 119.914 0.309 0.000 2.656 13 V HA 0.650 4.779 4.120 0.016 0.000 0.307 13 V C -1.865 174.320 176.094 0.153 0.000 1.051 13 V CA -0.298 62.114 62.300 0.187 0.000 0.893 13 V CB 2.143 34.034 31.823 0.114 0.000 0.999 13 V HN 0.642 nan 8.190 nan 0.000 0.426 14 Y N 4.632 124.789 120.300 -0.239 0.000 2.592 14 Y HA 0.675 5.233 4.550 0.014 0.000 0.334 14 Y C -1.607 174.068 175.900 -0.376 0.000 1.136 14 Y CA -0.888 56.930 58.100 -0.470 0.000 1.042 14 Y CB 2.152 39.808 38.460 -1.340 0.000 1.325 14 Y HN 0.664 nan 8.280 nan 0.000 0.457 15 D N 2.371 122.193 120.400 -0.964 0.000 2.764 15 D HA 0.132 4.782 4.640 0.016 0.000 0.227 15 D C 0.408 176.235 176.300 -0.787 0.000 1.347 15 D CA 0.324 53.915 54.000 -0.681 0.000 0.953 15 D CB 2.071 42.676 40.800 -0.325 0.000 1.476 15 D HN 0.777 nan 8.370 nan 0.000 0.585 16 T N 0.952 115.133 114.554 -0.621 0.000 2.946 16 T HA -0.103 4.257 4.350 0.016 0.000 0.271 16 T C 2.053 176.644 174.700 -0.182 0.000 1.104 16 T CA 0.582 62.466 62.100 -0.360 0.000 1.114 16 T CB -0.093 68.686 68.868 -0.149 0.000 0.867 16 T HN 0.450 nan 8.240 nan 0.000 0.513 17 L N -0.473 120.656 121.223 -0.157 0.000 2.456 17 L HA 0.156 4.505 4.340 0.016 0.000 0.224 17 L C 2.624 179.483 176.870 -0.019 0.000 1.148 17 L CA 0.819 55.631 54.840 -0.047 0.000 0.825 17 L CB -0.509 41.524 42.059 -0.043 0.000 0.937 17 L HN 0.348 nan 8.230 nan 0.000 0.450 18 M N -0.731 118.799 119.600 -0.117 0.000 2.558 18 M HA 0.008 4.497 4.480 0.016 0.000 0.255 18 M C 0.583 176.874 176.300 -0.015 0.000 1.113 18 M CA 0.496 55.735 55.300 -0.102 0.000 1.097 18 M CB 0.122 32.641 32.600 -0.136 0.000 1.426 18 M HN 0.125 nan 8.290 nan 0.000 0.488 19 L N 0.704 121.943 121.223 0.026 0.000 2.456 19 L HA -0.027 4.323 4.340 0.016 0.000 0.272 19 L C 1.403 178.400 176.870 0.212 0.000 1.189 19 L CA 0.001 54.895 54.840 0.090 0.000 0.846 19 L CB 0.382 42.478 42.059 0.061 0.000 1.111 19 L HN 0.158 nan 8.230 nan 0.000 0.475 20 K N 1.106 121.606 120.400 0.166 0.000 2.026 20 K HA -0.126 4.204 4.320 0.016 0.000 0.208 20 K C 1.181 177.850 176.600 0.114 0.000 1.048 20 K CA 1.307 57.716 56.287 0.203 0.000 0.929 20 K CB -0.305 32.271 32.500 0.127 0.000 0.713 20 K HN 0.777 nan 8.250 nan 0.000 0.439 37 R N -0.509 120.061 120.500 0.116 0.000 2.070 37 R HA -0.028 4.322 4.340 0.016 0.000 0.232 37 R C 2.670 179.075 176.300 0.176 0.000 1.138 37 R CA 2.058 58.242 56.100 0.140 0.000 0.936 37 R CB -0.593 29.793 30.300 0.143 0.000 0.839 37 R HN 0.626 nan 8.270 nan 0.000 0.429 38 I N -1.167 119.528 120.570 0.210 0.000 2.315 38 I HA -0.226 3.954 4.170 0.016 0.000 0.248 38 I C 2.524 178.826 176.117 0.307 0.000 1.117 38 I CA 1.483 62.962 61.300 0.299 0.000 1.404 38 I CB -0.535 37.679 38.000 0.357 0.000 1.071 38 I HN 0.176 nan 8.210 nan 0.000 0.419 39 Q N 1.521 121.492 119.800 0.284 0.000 2.084 39 Q HA -0.175 4.175 4.340 0.016 0.000 0.202 39 Q C 2.325 178.418 176.000 0.154 0.000 0.978 39 Q CA 2.446 58.394 55.803 0.242 0.000 0.844 39 Q CB 0.023 28.888 28.738 0.211 0.000 0.898 39 Q HN 0.639 nan 8.270 nan 0.000 0.426 40 S N 0.477 116.253 115.700 0.127 0.000 2.368 40 S HA -0.121 4.359 4.470 0.016 0.000 0.225 40 S C 1.857 176.492 174.600 0.059 0.000 1.030 40 S CA 1.202 59.450 58.200 0.080 0.000 0.999 40 S CB -0.228 63.014 63.200 0.069 0.000 0.844 40 S HN 0.374 nan 8.310 nan 0.000 0.459 41 I N 0.326 120.953 120.570 0.094 0.000 2.179 41 I HA -0.223 3.957 4.170 0.016 0.000 0.242 41 I C 2.336 178.473 176.117 0.033 0.000 1.088 41 I CA 1.223 62.566 61.300 0.072 0.000 1.357 41 I CB -0.273 37.827 38.000 0.167 0.000 1.051 41 I HN 0.483 nan 8.210 nan 0.000 0.409 42 W N 1.525 122.699 121.300 -0.210 0.000 2.335 42 W HA -0.239 4.430 4.660 0.015 0.000 0.311 42 W C 2.693 179.082 176.519 -0.216 0.000 1.213 42 W CA 1.756 58.885 57.345 -0.361 0.000 1.274 42 W CB -0.080 28.862 29.460 -0.862 0.000 1.148 42 W HN 0.109 nan 8.180 nan 0.000 0.498 43 S N 0.289 115.970 115.700 -0.032 0.000 2.370 43 S HA -0.266 4.213 4.470 0.016 0.000 0.226 43 S C 1.664 176.181 174.600 -0.138 0.000 1.033 43 S CA 1.873 60.028 58.200 -0.076 0.000 1.011 43 S CB -0.492 62.707 63.200 -0.002 0.000 0.852 43 S HN 0.169 nan 8.310 nan 0.000 0.457 44 R N 1.613 122.040 120.500 -0.121 0.000 2.083 44 R HA 0.026 4.375 4.340 0.016 0.000 0.237 44 R C 2.001 178.178 176.300 -0.205 0.000 1.137 44 R CA 1.461 57.477 56.100 -0.138 0.000 0.951 44 R CB -0.906 29.323 30.300 -0.117 0.000 0.851 44 R HN 0.420 nan 8.270 nan 0.000 0.434 45 L N 0.217 121.266 121.223 -0.290 0.000 2.093 45 L HA -0.175 4.174 4.340 0.016 0.000 0.208 45 L C 2.580 179.217 176.870 -0.389 0.000 1.085 45 L CA 1.427 56.046 54.840 -0.368 0.000 0.755 45 L CB -0.536 41.225 42.059 -0.497 0.000 0.904 45 L HN 0.347 nan 8.230 nan 0.000 0.435 46 Q N 0.279 119.814 119.800 -0.441 0.000 2.016 46 Q HA -0.232 4.117 4.340 0.016 0.000 0.200 46 Q C 2.097 177.977 176.000 -0.201 0.000 0.978 46 Q CA 1.901 57.503 55.803 -0.335 0.000 0.833 46 Q CB -0.181 28.373 28.738 -0.307 0.000 0.895 46 Q HN 0.666 nan 8.270 nan 0.000 0.427 47 E N 0.745 120.846 120.200 -0.165 0.000 2.204 47 E HA -0.136 4.223 4.350 0.016 0.000 0.194 47 E C 1.632 178.168 176.600 -0.106 0.000 0.989 47 E CA 1.613 57.946 56.400 -0.112 0.000 0.824 47 E CB -0.291 29.356 29.700 -0.088 0.000 0.756 47 E HN 0.307 nan 8.360 nan 0.000 0.477 48 T N -3.277 111.201 114.554 -0.127 0.000 3.113 48 T HA 0.302 4.662 4.350 0.016 0.000 0.256 48 T C 1.585 176.220 174.700 -0.108 0.000 1.131 48 T CA 0.399 62.432 62.100 -0.112 0.000 1.074 48 T CB 0.280 69.074 68.868 -0.123 0.000 0.944 48 T HN 0.457 nan 8.240 nan 0.000 0.516 49 G N 1.136 109.863 108.800 -0.122 0.000 2.179 49 G HA2 -0.278 3.691 3.960 0.016 0.000 0.260 49 G HA3 -0.278 3.691 3.960 0.016 0.000 0.260 49 G C 0.727 175.554 174.900 -0.121 0.000 0.977 49 G CA 0.378 45.413 45.100 -0.109 0.000 0.641 49 G HN 0.543 nan 8.290 nan 0.000 0.533 50 L N 0.062 121.194 121.223 -0.151 0.000 2.056 50 L HA -0.035 4.314 4.340 0.016 0.000 0.207 50 L C 3.038 179.804 176.870 -0.174 0.000 1.078 50 L CA 2.074 56.823 54.840 -0.151 0.000 0.749 50 L CB -0.453 41.504 42.059 -0.170 0.000 0.901 50 L HN 0.487 nan 8.230 nan 0.000 0.433 51 R N 0.989 121.333 120.500 -0.260 0.000 2.105 51 R HA -0.109 4.241 4.340 0.016 0.000 0.239 51 R C 2.083 178.291 176.300 -0.153 0.000 1.135 51 R CA 1.754 57.676 56.100 -0.297 0.000 0.967 51 R CB -1.407 28.566 30.300 -0.545 0.000 0.861 51 R HN 0.182 nan 8.270 nan 0.000 0.442 52 G N 0.482 109.206 108.800 -0.127 0.000 2.448 52 G HA2 -0.176 3.794 3.960 0.016 0.000 0.219 52 G HA3 -0.176 3.794 3.960 0.016 0.000 0.219 52 G C 1.133 176.007 174.900 -0.044 0.000 1.127 52 G CA 0.475 45.534 45.100 -0.069 0.000 0.766 52 G HN 0.234 nan 8.290 nan 0.000 0.552 53 K N -0.471 119.896 120.400 -0.054 0.000 2.400 53 K HA 0.158 4.487 4.320 0.016 0.000 0.194 53 K C 0.575 177.162 176.600 -0.023 0.000 1.033 53 K CA -0.061 56.205 56.287 -0.035 0.000 1.021 53 K CB 0.028 32.503 32.500 -0.042 0.000 0.808 53 K HN 0.275 nan 8.250 nan 0.000 0.505 54 C N 1.635 120.920 119.300 -0.025 0.000 2.345 54 C HA 0.342 4.811 4.460 0.016 0.000 0.370 54 C C 0.325 175.337 174.990 0.036 0.000 1.209 54 C CA -0.929 58.091 59.018 0.004 0.000 2.133 54 C CB 1.418 29.162 27.740 0.006 0.000 2.293 54 C HN 0.262 nan 8.230 nan 0.000 0.544 55 E N 1.417 121.653 120.200 0.061 0.000 2.055 55 E HA 0.396 4.756 4.350 0.016 0.000 0.274 55 E C -0.332 176.349 176.600 0.135 0.000 0.949 55 E CA 0.122 56.574 56.400 0.087 0.000 0.775 55 E CB 1.290 31.036 29.700 0.077 0.000 1.097 55 E HN 0.716 nan 8.360 nan 0.000 0.404 56 A N 4.785 127.711 122.820 0.175 0.000 2.404 56 A HA 0.415 4.745 4.320 0.016 0.000 0.273 56 A C 0.500 178.192 177.584 0.181 0.000 1.144 56 A CA -0.422 51.770 52.037 0.258 0.000 0.806 56 A CB -0.340 18.888 19.000 0.379 0.000 1.080 56 A HN 0.676 nan 8.150 nan 0.000 0.509 57 I N 0.892 121.558 120.570 0.160 0.000 2.793 57 I HA 0.698 4.877 4.170 0.016 0.000 0.313 57 I C 0.533 176.698 176.117 0.081 0.000 0.998 57 I CA -1.246 60.120 61.300 0.110 0.000 1.140 57 I CB 1.276 39.336 38.000 0.101 0.000 1.327 57 I HN 0.679 nan 8.210 nan 0.000 0.491 58 R N 3.707 124.241 120.500 0.056 0.000 2.234 58 R HA 0.509 4.859 4.340 0.016 0.000 0.324 58 R C -0.233 176.075 176.300 0.013 0.000 1.054 58 R CA -0.214 55.902 56.100 0.028 0.000 0.912 58 R CB 0.463 30.777 30.300 0.023 0.000 1.030 58 R HN 0.958 nan 8.270 nan 0.000 0.455 59 G N 2.875 111.669 108.800 -0.010 0.000 2.557 59 G HA2 0.581 4.551 3.960 0.016 0.000 0.292 59 G HA3 0.581 4.551 3.960 0.016 0.000 0.292 59 G C -0.619 174.262 174.900 -0.030 0.000 1.237 59 G CA -0.957 44.131 45.100 -0.021 0.000 0.978 59 G HN 0.844 nan 8.290 nan 0.000 0.498 60 R N -1.522 118.957 120.500 -0.035 0.000 2.712 60 R HA 0.408 4.758 4.340 0.016 0.000 0.272 60 R C -1.092 175.181 176.300 -0.046 0.000 1.032 60 R CA -1.073 55.003 56.100 -0.040 0.000 0.874 60 R CB 1.079 31.355 30.300 -0.040 0.000 1.256 60 R HN 0.369 nan 8.270 nan 0.000 0.468 61 K N 0.925 121.296 120.400 -0.049 0.000 2.401 61 K HA 0.281 4.611 4.320 0.016 0.000 0.278 61 K C 0.150 176.708 176.600 -0.070 0.000 1.018 61 K CA 0.262 56.514 56.287 -0.058 0.000 0.981 61 K CB 0.959 33.426 32.500 -0.056 0.000 0.933 61 K HN 0.627 nan 8.250 nan 0.000 0.477 62 A N 2.395 125.162 122.820 -0.087 0.000 2.483 62 A HA 0.095 4.424 4.320 0.016 0.000 0.238 62 A C 0.556 178.071 177.584 -0.115 0.000 1.070 62 A CA -0.251 51.724 52.037 -0.105 0.000 0.770 62 A CB -0.011 18.910 19.000 -0.130 0.000 1.008 62 A HN 0.785 nan 8.150 nan 0.000 0.497 63 T N 0.046 114.540 114.554 -0.101 0.000 2.849 63 T HA 0.367 4.727 4.350 0.016 0.000 0.284 63 T C 1.046 175.684 174.700 -0.103 0.000 1.004 63 T CA -0.590 61.456 62.100 -0.089 0.000 1.021 63 T CB 0.428 69.254 68.868 -0.069 0.000 1.013 63 T HN 0.280 nan 8.240 nan 0.000 0.527 64 L N 0.788 121.961 121.223 -0.083 0.000 2.042 64 L HA -0.001 4.349 4.340 0.016 0.000 0.210 64 L C 2.830 179.673 176.870 -0.046 0.000 1.076 64 L CA 1.901 56.697 54.840 -0.073 0.000 0.749 64 L CB -1.336 40.698 42.059 -0.041 0.000 0.893 64 L HN 0.989 nan 8.230 nan 0.000 0.432 65 E N -0.310 119.868 120.200 -0.036 0.000 2.085 65 E HA -0.253 4.107 4.350 0.016 0.000 0.194 65 E C 1.954 178.541 176.600 -0.021 0.000 0.994 65 E CA 1.465 57.853 56.400 -0.021 0.000 0.801 65 E CB 0.034 29.721 29.700 -0.022 0.000 0.743 65 E HN 0.577 nan 8.360 nan 0.000 0.453 66 E N 0.374 120.551 120.200 -0.039 0.000 2.077 66 E HA -0.173 4.186 4.350 0.016 0.000 0.193 66 E C 2.288 178.878 176.600 -0.015 0.000 0.989 66 E CA 1.129 57.510 56.400 -0.032 0.000 0.800 66 E CB -0.077 29.591 29.700 -0.054 0.000 0.746 66 E HN 0.329 nan 8.360 nan 0.000 0.452 67 L N 0.768 121.962 121.223 -0.049 0.000 2.127 67 L HA -0.232 4.118 4.340 0.016 0.000 0.211 67 L C 2.251 179.186 176.870 0.108 0.000 1.089 67 L CA 1.176 56.009 54.840 -0.011 0.000 0.757 67 L CB -0.317 41.605 42.059 -0.228 0.000 0.899 67 L HN 0.147 nan 8.230 nan 0.000 0.434 68 Q N -0.690 119.145 119.800 0.058 0.000 2.515 68 Q HA -0.110 4.240 4.340 0.016 0.000 0.212 68 Q C 2.071 178.082 176.000 0.019 0.000 0.970 68 Q CA 1.318 57.161 55.803 0.066 0.000 0.941 68 Q CB -0.045 28.722 28.738 0.048 0.000 0.998 68 Q HN 0.633 nan 8.270 nan 0.000 0.518 69 T N -3.454 111.102 114.554 0.004 0.000 2.881 69 T HA -0.070 4.289 4.350 0.016 0.000 0.270 69 T C 1.660 176.302 174.700 -0.097 0.000 1.068 69 T CA 1.111 63.196 62.100 -0.025 0.000 1.131 69 T CB 0.010 68.879 68.868 0.003 0.000 0.871 69 T HN 0.069 nan 8.240 nan 0.000 0.479 70 V N -0.320 119.509 119.914 -0.141 0.000 3.013 70 V HA 0.257 4.387 4.120 0.016 0.000 0.238 70 V C 0.829 176.670 176.094 -0.422 0.000 1.161 70 V CA 0.072 62.159 62.300 -0.355 0.000 1.170 70 V CB -0.032 31.491 31.823 -0.499 0.000 0.917 70 V HN 0.534 nan 8.190 nan 0.000 0.478 71 H N 0.622 119.698 119.070 0.010 0.000 2.567 71 H HA 0.518 5.084 4.556 0.017 0.000 0.345 71 H C 0.233 175.598 175.328 0.062 0.000 1.169 71 H CA 0.153 56.219 56.048 0.030 0.000 1.227 71 H CB 1.735 31.610 29.762 0.189 0.000 1.607 71 H HN 0.361 nan 8.280 nan 0.000 0.534 72 S N 1.176 116.992 115.700 0.194 0.000 2.589 72 S HA -0.035 4.444 4.470 0.016 0.000 0.265 72 S C 1.269 175.987 174.600 0.195 0.000 1.342 72 S CA -0.603 57.688 58.200 0.151 0.000 1.005 72 S CB 0.959 64.233 63.200 0.123 0.000 0.909 72 S HN 0.656 nan 8.310 nan 0.000 0.555 73 E N 2.205 122.480 120.200 0.126 0.000 2.077 73 E HA -0.146 4.213 4.350 0.016 0.000 0.193 73 E C 2.222 178.894 176.600 0.121 0.000 0.989 73 E CA 1.513 57.977 56.400 0.107 0.000 0.800 73 E CB -1.479 28.258 29.700 0.062 0.000 0.746 73 E HN 0.789 nan 8.360 nan 0.000 0.452 74 A N 1.666 124.558 122.820 0.121 0.000 1.877 74 A HA -0.254 4.075 4.320 0.016 0.000 0.216 74 A C 2.202 179.877 177.584 0.151 0.000 1.186 74 A CA 2.012 54.111 52.037 0.105 0.000 0.620 74 A CB -1.090 17.964 19.000 0.089 0.000 0.822 74 A HN 0.459 nan 8.150 nan 0.000 0.443 75 H N 0.366 119.525 119.070 0.150 0.000 2.319 75 H HA -0.153 4.413 4.556 0.016 0.000 0.299 75 H C 2.407 177.934 175.328 0.330 0.000 1.092 75 H CA 3.194 59.396 56.048 0.256 0.000 1.302 75 H CB -0.280 29.633 29.762 0.252 0.000 1.373 75 H HN 0.545 nan 8.280 nan 0.000 0.497 76 T N -1.496 113.279 114.554 0.367 0.000 2.821 76 T HA -0.107 4.253 4.350 0.016 0.000 0.267 76 T C 2.239 177.028 174.700 0.149 0.000 1.046 76 T CA 1.343 63.626 62.100 0.306 0.000 1.139 76 T CB -0.553 68.431 68.868 0.195 0.000 0.871 76 T HN 0.326 nan 8.240 nan 0.000 0.454 77 L N -0.113 121.162 121.223 0.086 0.000 2.056 77 L HA 0.067 4.417 4.340 0.016 0.000 0.207 77 L C 2.630 179.481 176.870 -0.032 0.000 1.078 77 L CA 0.895 55.748 54.840 0.022 0.000 0.749 77 L CB -0.596 41.470 42.059 0.011 0.000 0.901 77 L HN 0.257 nan 8.230 nan 0.000 0.433 78 L N -0.723 120.439 121.223 -0.100 0.000 1.976 78 L HA -0.232 4.118 4.340 0.016 0.000 0.209 78 L C 2.147 178.790 176.870 -0.378 0.000 1.071 78 L CA 2.047 56.703 54.840 -0.307 0.000 0.746 78 L CB -0.728 41.029 42.059 -0.503 0.000 0.890 78 L HN 0.146 nan 8.230 nan 0.000 0.432 79 Y N -1.163 119.076 120.300 -0.100 0.000 2.510 79 Y HA 0.237 4.796 4.550 0.014 0.000 0.273 79 Y C 2.256 178.212 175.900 0.094 0.000 1.119 79 Y CA 0.501 58.531 58.100 -0.117 0.000 1.286 79 Y CB -0.274 37.964 38.460 -0.370 0.000 1.061 79 Y HN 0.259 nan 8.280 nan 0.000 0.542 80 G N -0.543 108.430 108.800 0.289 0.000 2.838 80 G HA2 0.004 3.973 3.960 0.016 0.000 0.210 80 G HA3 0.004 3.973 3.960 0.016 0.000 0.210 80 G C 0.439 175.369 174.900 0.050 0.000 1.153 80 G CA 0.474 45.679 45.100 0.176 0.000 0.778 80 G HN 0.256 nan 8.290 nan 0.000 0.539 81 T N -1.575 112.996 114.554 0.029 0.000 2.823 81 T HA 0.431 4.790 4.350 0.016 0.000 0.279 81 T C -0.526 174.183 174.700 0.015 0.000 0.998 81 T CA -0.991 61.114 62.100 0.008 0.000 0.994 81 T CB 2.219 71.085 68.868 -0.004 0.000 0.960 81 T HN -0.043 nan 8.240 nan 0.000 0.448 82 N N 2.975 121.689 118.700 0.023 0.000 2.497 82 N HA 0.196 4.946 4.740 0.016 0.000 0.271 82 N C -1.435 174.105 175.510 0.051 0.000 1.142 82 N CA -1.507 51.570 53.050 0.046 0.000 0.965 82 N CB 1.494 40.006 38.487 0.041 0.000 1.077 82 N HN 0.479 nan 8.380 nan 0.000 0.462 83 P HA 0.068 nan 4.420 nan 0.000 0.223 83 P C 0.037 177.382 177.300 0.074 0.000 1.151 83 P CA 0.970 64.131 63.100 0.102 0.000 0.787 83 P CB 0.378 32.204 31.700 0.210 0.000 0.788 114 S N -0.482 115.253 115.700 0.059 0.000 2.442 114 S HA -0.147 4.333 4.470 0.016 0.000 0.236 114 S C 0.590 175.231 174.600 0.068 0.000 1.007 114 S CA 1.340 59.581 58.200 0.068 0.000 0.965 114 S CB -0.144 63.088 63.200 0.053 0.000 0.773 114 S HN 0.371 nan 8.310 nan 0.000 0.504 115 D N 1.388 121.824 120.400 0.060 0.000 2.328 115 D HA 0.113 4.762 4.640 0.016 0.000 0.226 115 D C 0.961 177.295 176.300 0.056 0.000 1.066 115 D CA 0.420 54.450 54.000 0.051 0.000 0.861 115 D CB 0.259 41.083 40.800 0.039 0.000 0.912 115 D HN 0.635 nan 8.370 nan 0.000 0.521 116 T N -2.646 111.957 114.554 0.083 0.000 2.936 116 T HA 0.317 4.677 4.350 0.016 0.000 0.282 116 T C 1.408 176.129 174.700 0.035 0.000 1.003 116 T CA -0.791 61.360 62.100 0.085 0.000 1.005 116 T CB 1.620 70.604 68.868 0.193 0.000 1.097 116 T HN -0.097 nan 8.240 nan 0.000 0.532 117 I N -0.375 120.141 120.570 -0.090 0.000 2.567 117 I HA -0.014 4.166 4.170 0.016 0.000 0.257 117 I C 1.248 177.205 176.117 -0.267 0.000 1.184 117 I CA 1.021 62.183 61.300 -0.231 0.000 1.451 117 I CB -0.050 37.709 38.000 -0.402 0.000 1.089 117 I HN 0.745 nan 8.210 nan 0.000 0.441 118 W N 0.563 121.880 121.300 0.029 0.000 2.595 118 W HA -0.096 4.567 4.660 0.005 0.000 0.257 118 W C 2.327 178.880 176.519 0.057 0.000 1.267 118 W CA 0.493 57.855 57.345 0.030 0.000 1.300 118 W CB -0.667 28.800 29.460 0.011 0.000 1.120 118 W HN 0.212 nan 8.180 nan 0.000 0.618 119 N N 1.171 120.001 118.700 0.216 0.000 2.120 119 N HA -0.187 4.563 4.740 0.016 0.000 0.188 119 N C 1.200 176.805 175.510 0.159 0.000 1.024 119 N CA 1.538 54.699 53.050 0.185 0.000 0.852 119 N CB 0.124 38.690 38.487 0.132 0.000 1.003 119 N HN 0.129 nan 8.380 nan 0.000 0.424 120 E N 0.157 120.416 120.200 0.099 0.000 2.152 120 E HA -0.034 4.326 4.350 0.016 0.000 0.192 120 E C 2.079 178.682 176.600 0.004 0.000 0.983 120 E CA 0.319 56.769 56.400 0.083 0.000 0.818 120 E CB -0.102 29.655 29.700 0.094 0.000 0.758 120 E HN 0.128 nan 8.360 nan 0.000 0.467 121 V N 0.608 120.539 119.914 0.029 0.000 2.295 121 V HA -0.289 3.840 4.120 0.016 0.000 0.246 121 V C 2.225 178.370 176.094 0.085 0.000 1.049 121 V CA 2.213 64.544 62.300 0.051 0.000 1.024 121 V CB -0.592 31.340 31.823 0.181 0.000 0.648 121 V HN 0.356 nan 8.190 nan 0.000 0.447 122 H N 0.571 119.680 119.070 0.064 0.000 2.353 122 H HA -0.131 4.435 4.556 0.016 0.000 0.300 122 H C 2.433 177.755 175.328 -0.009 0.000 1.090 122 H CA 1.989 58.060 56.048 0.040 0.000 1.327 122 H CB -0.273 29.526 29.762 0.062 0.000 1.383 122 H HN 0.345 nan 8.280 nan 0.000 0.508 123 S N -0.150 115.470 115.700 -0.134 0.000 2.383 123 S HA -0.172 4.307 4.470 0.016 0.000 0.229 123 S C 2.374 176.797 174.600 -0.295 0.000 1.030 123 S CA 0.983 59.081 58.200 -0.171 0.000 1.002 123 S CB -0.581 62.646 63.200 0.044 0.000 0.829 123 S HN 0.683 nan 8.310 nan 0.000 0.467 124 A N 1.307 123.812 122.820 -0.526 0.000 1.930 124 A HA 0.123 4.452 4.320 0.016 0.000 0.217 124 A C 2.316 179.785 177.584 -0.192 0.000 1.175 124 A CA 1.623 53.225 52.037 -0.725 0.000 0.627 124 A CB -1.321 17.199 19.000 -0.801 0.000 0.815 124 A HN 0.516 nan 8.150 nan 0.000 0.443 125 G N -0.342 108.378 108.800 -0.133 0.000 2.421 125 G HA2 -0.004 3.965 3.960 0.016 0.000 0.216 125 G HA3 -0.004 3.965 3.960 0.016 0.000 0.216 125 G C 1.749 176.601 174.900 -0.081 0.000 1.171 125 G CA 1.407 46.476 45.100 -0.051 0.000 0.775 125 G HN 0.790 nan 8.290 nan 0.000 0.543 126 A N 1.137 123.832 122.820 -0.208 0.000 1.940 126 A HA 0.224 4.553 4.320 0.016 0.000 0.219 126 A C 2.790 180.350 177.584 -0.040 0.000 1.176 126 A CA 2.263 54.192 52.037 -0.181 0.000 0.631 126 A CB -0.702 18.118 19.000 -0.301 0.000 0.814 126 A HN 0.796 nan 8.150 nan 0.000 0.446 127 A N -0.338 122.498 122.820 0.027 0.000 1.933 127 A HA -0.154 4.176 4.320 0.016 0.000 0.218 127 A C 2.227 179.967 177.584 0.259 0.000 1.175 127 A CA 1.701 53.850 52.037 0.186 0.000 0.628 127 A CB -0.473 18.678 19.000 0.252 0.000 0.814 127 A HN 0.568 nan 8.150 nan 0.000 0.444 128 R N -0.862 119.764 120.500 0.211 0.000 2.081 128 R HA -0.127 4.223 4.340 0.016 0.000 0.235 128 R C 2.016 178.304 176.300 -0.021 0.000 1.131 128 R CA 1.662 57.771 56.100 0.016 0.000 0.960 128 R CB -0.381 29.899 30.300 -0.034 0.000 0.856 128 R HN 0.432 nan 8.270 nan 0.000 0.436 129 L N 0.601 121.817 121.223 -0.013 0.000 2.056 129 L HA -0.009 4.341 4.340 0.016 0.000 0.207 129 L C 2.209 179.067 176.870 -0.020 0.000 1.078 129 L CA 2.071 56.891 54.840 -0.033 0.000 0.749 129 L CB -0.687 41.340 42.059 -0.052 0.000 0.901 129 L HN 0.243 nan 8.230 nan 0.000 0.433 130 A N -1.058 121.766 122.820 0.007 0.000 1.902 130 A HA -0.151 4.179 4.320 0.016 0.000 0.217 130 A C 2.245 179.850 177.584 0.035 0.000 1.181 130 A CA 2.032 54.083 52.037 0.022 0.000 0.623 130 A CB -1.106 17.924 19.000 0.050 0.000 0.818 130 A HN 0.309 nan 8.150 nan 0.000 0.443 131 V N -0.067 119.878 119.914 0.052 0.000 2.295 131 V HA -0.194 3.936 4.120 0.016 0.000 0.246 131 V C 2.815 178.918 176.094 0.015 0.000 1.049 131 V CA 2.024 64.353 62.300 0.048 0.000 1.024 131 V CB -1.540 30.303 31.823 0.034 0.000 0.648 131 V HN 0.606 nan 8.190 nan 0.000 0.447 132 G N -1.371 107.421 108.800 -0.014 0.000 2.422 132 G HA2 -0.246 3.724 3.960 0.016 0.000 0.218 132 G HA3 -0.246 3.724 3.960 0.016 0.000 0.218 132 G C 1.725 176.619 174.900 -0.010 0.000 1.146 132 G CA 1.224 46.307 45.100 -0.027 0.000 0.769 132 G HN 0.526 nan 8.290 nan 0.000 0.547 133 C N -0.123 119.175 119.300 -0.004 0.000 2.432 133 C HA -0.019 4.451 4.460 0.016 0.000 0.277 133 C C 3.071 178.082 174.990 0.034 0.000 1.249 133 C CA 0.824 59.847 59.018 0.008 0.000 1.725 133 C CB -0.875 26.862 27.740 -0.005 0.000 2.028 133 C HN 0.294 nan 8.230 nan 0.000 0.477 134 V N 0.441 120.376 119.914 0.036 0.000 2.358 134 V HA -0.166 3.963 4.120 0.016 0.000 0.246 134 V C 2.402 178.547 176.094 0.084 0.000 1.047 134 V CA 1.881 64.210 62.300 0.047 0.000 1.035 134 V CB -0.669 31.176 31.823 0.036 0.000 0.658 134 V HN 0.454 nan 8.190 nan 0.000 0.452 135 V N -0.271 119.694 119.914 0.084 0.000 2.287 135 V HA -0.230 3.900 4.120 0.016 0.000 0.248 135 V C 2.634 178.821 176.094 0.155 0.000 1.053 135 V CA 1.899 64.277 62.300 0.131 0.000 1.027 135 V CB -0.622 31.218 31.823 0.028 0.000 0.646 135 V HN 0.539 nan 8.190 nan 0.000 0.447 136 E N -0.266 119.977 120.200 0.072 0.000 2.085 136 E HA -0.223 4.137 4.350 0.016 0.000 0.194 136 E C 2.122 178.805 176.600 0.137 0.000 0.994 136 E CA 1.246 57.693 56.400 0.079 0.000 0.801 136 E CB -0.405 29.319 29.700 0.039 0.000 0.743 136 E HN 0.439 nan 8.360 nan 0.000 0.453 137 L N 0.532 121.827 121.223 0.120 0.000 2.056 137 L HA -0.112 4.237 4.340 0.016 0.000 0.207 137 L C 2.336 179.281 176.870 0.125 0.000 1.078 137 L CA 1.214 56.124 54.840 0.116 0.000 0.749 137 L CB -0.560 41.556 42.059 0.096 0.000 0.901 137 L HN -0.106 nan 8.230 nan 0.000 0.433 138 V N -0.770 119.229 119.914 0.141 0.000 2.343 138 V HA -0.286 3.843 4.120 0.016 0.000 0.247 138 V C 2.342 178.489 176.094 0.087 0.000 1.051 138 V CA 1.910 64.273 62.300 0.105 0.000 1.036 138 V CB -0.700 31.192 31.823 0.115 0.000 0.654 138 V HN 0.324 nan 8.190 nan 0.000 0.451 139 F N 0.500 120.470 119.950 0.033 0.000 2.186 139 F HA -0.104 4.432 4.527 0.016 0.000 0.299 139 F C 2.360 178.188 175.800 0.046 0.000 1.090 139 F CA 1.496 59.518 58.000 0.036 0.000 1.307 139 F CB -0.374 38.644 39.000 0.031 0.000 1.019 139 F HN 0.048 nan 8.300 nan 0.000 0.489 140 K N -0.324 120.202 120.400 0.210 0.000 2.148 140 K HA -0.102 4.228 4.320 0.016 0.000 0.204 140 K C 2.028 178.696 176.600 0.114 0.000 1.050 140 K CA 1.240 57.615 56.287 0.148 0.000 0.942 140 K CB -0.370 32.209 32.500 0.130 0.000 0.724 140 K HN 0.125 nan 8.250 nan 0.000 0.446 141 V N 1.104 121.069 119.914 0.085 0.000 2.323 141 V HA -0.170 3.959 4.120 0.016 0.000 0.244 141 V C 2.278 178.400 176.094 0.047 0.000 1.041 141 V CA 1.908 64.245 62.300 0.063 0.000 1.025 141 V CB -0.511 31.334 31.823 0.036 0.000 0.656 141 V HN 0.306 nan 8.190 nan 0.000 0.451 142 A N 0.655 123.463 122.820 -0.019 0.000 2.019 142 A HA -0.198 4.132 4.320 0.016 0.000 0.219 142 A C 2.292 179.853 177.584 -0.039 0.000 1.164 142 A CA 2.285 54.276 52.037 -0.077 0.000 0.644 142 A CB -0.727 18.132 19.000 -0.235 0.000 0.805 142 A HN 0.652 nan 8.150 nan 0.000 0.449 143 T N -5.279 109.281 114.554 0.010 0.000 3.086 143 T HA 0.419 4.778 4.350 0.016 0.000 0.250 143 T C 1.384 176.129 174.700 0.074 0.000 1.074 143 T CA 1.037 63.162 62.100 0.042 0.000 0.988 143 T CB 0.276 69.191 68.868 0.078 0.000 0.988 143 T HN 1.631 nan 8.240 nan 0.000 0.530 144 G N 1.524 110.398 108.800 0.122 0.000 2.176 144 G HA2 -0.328 3.642 3.960 0.016 0.000 0.253 144 G HA3 -0.328 3.642 3.960 0.016 0.000 0.253 144 G C 0.594 175.648 174.900 0.257 0.000 0.979 144 G CA 0.587 45.808 45.100 0.202 0.000 0.641 144 G HN 0.594 nan 8.290 nan 0.000 0.530 145 E N -0.528 119.786 120.200 0.191 0.000 2.085 145 E HA 0.055 4.415 4.350 0.016 0.000 0.194 145 E C 1.112 177.871 176.600 0.265 0.000 0.994 145 E CA 0.891 57.406 56.400 0.192 0.000 0.801 145 E CB -0.034 29.748 29.700 0.136 0.000 0.743 145 E HN 0.627 nan 8.360 nan 0.000 0.453 146 L N -0.415 120.936 121.223 0.212 0.000 2.301 146 L HA 0.302 4.652 4.340 0.016 0.000 0.264 146 L C 0.917 177.728 176.870 -0.097 0.000 1.016 146 L CA -0.767 54.114 54.840 0.068 0.000 0.821 146 L CB 1.591 43.671 42.059 0.035 0.000 1.346 146 L HN -0.172 nan 8.230 nan 0.000 0.429 147 K N 0.552 120.621 120.400 -0.550 0.000 2.044 147 K HA 0.120 4.450 4.320 0.016 0.000 0.204 147 K C 0.158 176.629 176.600 -0.215 0.000 1.045 147 K CA 0.930 56.801 56.287 -0.693 0.000 0.951 147 K CB 0.318 32.225 32.500 -0.989 0.000 0.738 147 K HN 0.646 nan 8.250 nan 0.000 0.443 148 N N -1.858 116.754 118.700 -0.147 0.000 2.571 148 N HA 0.459 5.208 4.740 0.016 0.000 0.273 148 N C -1.456 174.068 175.510 0.023 0.000 1.340 148 N CA -0.890 52.140 53.050 -0.032 0.000 0.789 148 N CB 2.295 40.771 38.487 -0.019 0.000 1.514 148 N HN 0.175 nan 8.380 nan 0.000 0.499 149 G N 0.049 108.896 108.800 0.079 0.000 2.720 149 G HA2 0.564 4.534 3.960 0.016 0.000 0.295 149 G HA3 0.564 4.534 3.960 0.016 0.000 0.295 149 G C -2.293 172.734 174.900 0.211 0.000 1.437 149 G CA -0.415 44.764 45.100 0.131 0.000 0.886 149 G HN 0.393 nan 8.290 nan 0.000 0.509 150 F N 1.510 121.523 119.950 0.104 0.000 2.539 150 F HA 0.698 5.234 4.527 0.015 0.000 0.318 150 F C 0.080 175.974 175.800 0.156 0.000 1.135 150 F CA -0.727 57.352 58.000 0.132 0.000 0.915 150 F CB 2.152 41.245 39.000 0.154 0.000 1.176 150 F HN 0.726 nan 8.300 nan 0.000 0.440 151 A N 5.529 128.288 122.820 -0.101 0.000 2.249 151 A HA 0.617 4.947 4.320 0.016 0.000 0.314 151 A C -1.203 176.434 177.584 0.089 0.000 1.290 151 A CA -0.569 51.494 52.037 0.043 0.000 0.893 151 A CB 0.665 19.645 19.000 -0.034 0.000 1.165 151 A HN 0.554 nan 8.150 nan 0.000 0.530 152 V N 4.906 125.024 119.914 0.340 0.000 2.221 152 V HA 0.355 4.485 4.120 0.016 0.000 0.258 152 V C 0.161 176.424 176.094 0.282 0.000 1.179 152 V CA -0.066 62.491 62.300 0.429 0.000 1.022 152 V CB -0.321 31.853 31.823 0.584 0.000 1.228 152 V HN 0.805 nan 8.190 nan 0.000 0.487 153 V N 2.958 122.969 119.914 0.162 0.000 2.962 153 V HA 1.044 5.173 4.120 0.016 0.000 0.313 153 V C -0.674 175.467 176.094 0.079 0.000 1.099 153 V CA -1.121 61.231 62.300 0.086 0.000 0.971 153 V CB 2.428 34.273 31.823 0.037 0.000 1.028 153 V HN 0.868 nan 8.190 nan 0.000 0.430 154 R N 2.434 122.967 120.500 0.055 0.000 2.710 154 R HA 0.836 5.185 4.340 0.016 0.000 0.270 154 R C -3.269 173.056 176.300 0.041 0.000 1.021 154 R CA -1.392 54.742 56.100 0.056 0.000 0.889 154 R CB 1.293 31.631 30.300 0.064 0.000 1.243 154 R HN 0.531 nan 8.270 nan 0.000 0.464 155 P HA 0.225 nan 4.420 nan 0.000 0.274 155 P C -2.316 175.044 177.300 0.100 0.000 1.260 155 P CA -1.091 62.068 63.100 0.098 0.000 0.793 155 P CB -0.281 31.515 31.700 0.160 0.000 1.048 156 P HA 0.095 nan 4.420 nan 0.000 0.274 156 P C 0.512 177.887 177.300 0.126 0.000 1.260 156 P CA 0.186 63.343 63.100 0.095 0.000 0.793 156 P CB 0.259 32.033 31.700 0.124 0.000 1.048 157 G N -1.210 107.659 108.800 0.115 0.000 2.695 157 G HA2 -0.035 3.935 3.960 0.016 0.000 0.205 157 G HA3 -0.035 3.935 3.960 0.016 0.000 0.205 157 G C 1.049 176.037 174.900 0.146 0.000 1.068 157 G CA 0.268 45.450 45.100 0.137 0.000 0.842 157 G HN 0.740 nan 8.290 nan 0.000 0.628 158 H N -1.527 117.487 119.070 -0.094 0.000 2.545 158 H HA 0.132 4.697 4.556 0.015 0.000 0.282 158 H C 1.768 176.970 175.328 -0.210 0.000 1.020 158 H CA 0.864 56.815 56.048 -0.163 0.000 1.243 158 H CB -0.056 29.596 29.762 -0.183 0.000 1.377 158 H HN 0.297 nan 8.280 nan 0.000 0.581 159 H N 0.857 119.865 119.070 -0.103 0.000 2.562 159 H HA 0.357 4.922 4.556 0.015 0.000 0.267 159 H C 0.915 176.163 175.328 -0.133 0.000 0.959 159 H CA 0.431 56.363 56.048 -0.194 0.000 1.204 159 H CB 0.043 29.722 29.762 -0.139 0.000 1.430 159 H HN 0.489 nan 8.280 nan 0.000 0.545 160 A N 2.201 125.040 122.820 0.032 0.000 2.491 160 A HA 0.103 4.432 4.320 0.016 0.000 0.261 160 A C 0.467 178.071 177.584 0.033 0.000 1.101 160 A CA -0.002 52.037 52.037 0.002 0.000 0.772 160 A CB 0.173 19.192 19.000 0.032 0.000 1.043 160 A HN 0.328 nan 8.150 nan 0.000 0.501 161 E N 1.140 121.309 120.200 -0.052 0.000 2.302 161 E HA 0.133 4.493 4.350 0.016 0.000 0.255 161 E C 0.733 177.279 176.600 -0.090 0.000 1.099 161 E CA -0.688 55.656 56.400 -0.094 0.000 0.929 161 E CB 0.778 30.406 29.700 -0.120 0.000 1.203 161 E HN 0.843 nan 8.360 nan 0.000 0.459 162 E N 0.441 120.555 120.200 -0.143 0.000 2.086 162 E HA -0.229 4.130 4.350 0.016 0.000 0.200 162 E C 1.131 177.670 176.600 -0.101 0.000 1.012 162 E CA 1.515 57.833 56.400 -0.136 0.000 0.812 162 E CB 0.073 29.695 29.700 -0.130 0.000 0.743 162 E HN 0.273 nan 8.360 nan 0.000 0.453 163 S N -0.740 114.882 115.700 -0.130 0.000 2.855 163 S HA 0.154 4.634 4.470 0.016 0.000 0.249 163 S C -1.050 173.526 174.600 -0.039 0.000 1.033 163 S CA -0.387 57.763 58.200 -0.084 0.000 1.038 163 S CB 0.772 63.991 63.200 0.032 0.000 0.960 163 S HN 0.090 nan 8.310 nan 0.000 0.548 164 T N 4.475 118.933 114.554 -0.159 0.000 2.965 164 T HA 0.436 4.796 4.350 0.016 0.000 0.306 164 T C -3.080 171.537 174.700 -0.139 0.000 0.991 164 T CA -1.034 61.020 62.100 -0.076 0.000 1.001 164 T CB 2.042 70.862 68.868 -0.081 0.000 0.984 164 T HN 0.111 nan 8.240 nan 0.000 0.446 165 P HA 0.581 nan 4.420 nan 0.000 0.278 165 P C -0.745 176.361 177.300 -0.322 0.000 1.238 165 P CA -0.638 62.254 63.100 -0.346 0.000 0.794 165 P CB 0.829 32.111 31.700 -0.696 0.000 0.955 166 M N -2.437 116.966 119.600 -0.329 0.000 2.853 166 M HA 0.540 5.029 4.480 0.016 0.000 0.273 166 M C 0.016 176.181 176.300 -0.224 0.000 1.128 166 M CA -0.451 54.693 55.300 -0.260 0.000 0.814 166 M CB 0.960 33.455 32.600 -0.175 0.000 1.667 166 M HN 0.435 nan 8.290 nan 0.000 0.519 167 G N 1.126 109.746 108.800 -0.300 0.000 2.366 167 G HA2 -0.222 3.748 3.960 0.016 0.000 0.299 167 G HA3 -0.222 3.748 3.960 0.016 0.000 0.299 167 G C 0.045 174.765 174.900 -0.299 0.000 1.020 167 G CA 0.892 45.737 45.100 -0.424 0.000 1.026 167 G HN 1.503 nan 8.290 nan 0.000 0.512 168 F N -4.499 115.359 119.950 -0.154 0.000 2.748 168 F HA -0.299 4.238 4.527 0.017 0.000 0.370 168 F C 1.410 177.104 175.800 -0.178 0.000 0.620 168 F CA 0.486 58.399 58.000 -0.145 0.000 1.233 168 F CB -2.095 36.877 39.000 -0.045 0.000 1.708 168 F HN 0.524 nan 8.300 nan 0.000 0.298 169 C N 0.202 119.430 119.300 -0.120 0.000 2.341 169 C HA 0.522 4.991 4.460 0.016 0.000 0.338 169 C C 1.364 176.082 174.990 -0.453 0.000 1.257 169 C CA -0.329 58.619 59.018 -0.117 0.000 1.883 169 C CB 0.490 28.250 27.740 0.033 0.000 2.334 169 C HN 0.358 nan 8.230 nan 0.000 0.524 170 Y N -0.270 119.862 120.300 -0.279 0.000 2.539 170 Y HA 0.386 4.944 4.550 0.013 0.000 0.284 170 Y C 0.439 175.819 175.900 -0.866 0.000 1.134 170 Y CA 0.341 58.029 58.100 -0.686 0.000 1.251 170 Y CB 0.284 38.195 38.460 -0.915 0.000 1.260 170 Y HN 0.538 nan 8.280 nan 0.000 0.528 171 F N -0.155 119.838 119.950 0.071 0.000 2.565 171 F HA 0.287 4.824 4.527 0.016 0.000 0.313 171 F C -0.223 175.687 175.800 0.184 0.000 1.091 171 F CA -1.192 56.814 58.000 0.011 0.000 0.915 171 F CB 1.246 40.264 39.000 0.030 0.000 1.208 171 F HN -0.245 nan 8.300 nan 0.000 0.453 172 N N 1.342 120.376 118.700 0.557 0.000 2.663 172 N HA 0.083 4.833 4.740 0.016 0.000 0.250 172 N C 0.504 176.154 175.510 0.234 0.000 1.129 172 N CA -0.128 53.100 53.050 0.296 0.000 0.995 172 N CB 0.556 39.154 38.487 0.185 0.000 1.324 172 N HN 0.621 nan 8.380 nan 0.000 0.512 173 S N 1.235 117.050 115.700 0.192 0.000 2.365 173 S HA -0.174 4.306 4.470 0.016 0.000 0.225 173 S C 1.921 176.586 174.600 0.108 0.000 1.039 173 S CA 1.062 59.344 58.200 0.137 0.000 1.033 173 S CB -0.068 63.191 63.200 0.097 0.000 0.887 173 S HN 0.406 nan 8.310 nan 0.000 0.447 174 V N 2.074 122.039 119.914 0.084 0.000 2.295 174 V HA -0.211 3.918 4.120 0.016 0.000 0.246 174 V C 2.700 178.875 176.094 0.135 0.000 1.049 174 V CA 1.703 64.046 62.300 0.072 0.000 1.024 174 V CB -1.334 30.507 31.823 0.031 0.000 0.648 174 V HN 0.563 nan 8.190 nan 0.000 0.447 175 A N -0.257 122.669 122.820 0.177 0.000 1.908 175 A HA -0.177 4.153 4.320 0.016 0.000 0.218 175 A C 2.405 180.131 177.584 0.237 0.000 1.181 175 A CA 2.200 54.412 52.037 0.291 0.000 0.627 175 A CB -0.736 18.334 19.000 0.116 0.000 0.818 175 A HN 0.336 nan 8.150 nan 0.000 0.445 176 V N -0.188 119.813 119.914 0.145 0.000 2.295 176 V HA -0.247 3.882 4.120 0.016 0.000 0.246 176 V C 3.072 179.261 176.094 0.157 0.000 1.049 176 V CA 1.913 64.286 62.300 0.121 0.000 1.024 176 V CB -1.269 30.620 31.823 0.110 0.000 0.648 176 V HN 0.634 nan 8.190 nan 0.000 0.447 177 A N 0.102 123.019 122.820 0.161 0.000 1.892 177 A HA -0.213 4.117 4.320 0.016 0.000 0.218 177 A C 2.443 180.139 177.584 0.186 0.000 1.188 177 A CA 2.449 54.600 52.037 0.191 0.000 0.631 177 A CB -0.912 18.174 19.000 0.144 0.000 0.822 177 A HN 0.594 nan 8.150 nan 0.000 0.447 178 A N -0.489 122.429 122.820 0.163 0.000 1.877 178 A HA -0.167 4.162 4.320 0.016 0.000 0.216 178 A C 2.107 179.815 177.584 0.207 0.000 1.186 178 A CA 1.878 53.990 52.037 0.125 0.000 0.620 178 A CB -0.413 18.605 19.000 0.029 0.000 0.822 178 A HN 0.376 nan 8.150 nan 0.000 0.443 179 K N -0.164 120.418 120.400 0.303 0.000 2.074 179 K HA -0.108 4.222 4.320 0.016 0.000 0.209 179 K C 1.896 178.601 176.600 0.175 0.000 1.048 179 K CA 1.391 57.813 56.287 0.226 0.000 0.926 179 K CB -0.733 31.843 32.500 0.127 0.000 0.713 179 K HN 0.574 nan 8.250 nan 0.000 0.444 180 L N 0.593 121.941 121.223 0.207 0.000 2.109 180 L HA -0.100 4.249 4.340 0.016 0.000 0.207 180 L C 2.457 179.540 176.870 0.356 0.000 1.086 180 L CA 0.540 55.547 54.840 0.278 0.000 0.760 180 L CB -0.394 41.854 42.059 0.315 0.000 0.910 180 L HN 0.091 nan 8.230 nan 0.000 0.437 181 L N -0.563 120.776 121.223 0.193 0.000 2.042 181 L HA -0.273 4.077 4.340 0.016 0.000 0.210 181 L C 2.720 179.596 176.870 0.010 0.000 1.076 181 L CA 1.502 56.304 54.840 -0.062 0.000 0.749 181 L CB -0.458 41.513 42.059 -0.147 0.000 0.893 181 L HN 0.393 nan 8.230 nan 0.000 0.432 182 Q N -0.667 119.170 119.800 0.062 0.000 2.046 182 Q HA -0.233 4.116 4.340 0.016 0.000 0.200 182 Q C 2.232 178.273 176.000 0.068 0.000 0.975 182 Q CA 1.442 57.279 55.803 0.057 0.000 0.836 182 Q CB -0.095 28.693 28.738 0.084 0.000 0.896 182 Q HN 0.574 nan 8.270 nan 0.000 0.428 183 Q N -0.093 119.765 119.800 0.096 0.000 2.137 183 Q HA -0.041 4.308 4.340 0.016 0.000 0.198 183 Q C 1.941 177.998 176.000 0.095 0.000 0.960 183 Q CA 0.872 56.726 55.803 0.084 0.000 0.847 183 Q CB 0.209 28.995 28.738 0.080 0.000 0.915 183 Q HN 0.235 nan 8.270 nan 0.000 0.448 184 R N -0.530 120.061 120.500 0.152 0.000 2.146 184 R HA 0.172 4.522 4.340 0.016 0.000 0.206 184 R C 1.601 177.992 176.300 0.151 0.000 1.049 184 R CA 0.458 56.665 56.100 0.178 0.000 1.029 184 R CB 0.432 30.909 30.300 0.295 0.000 0.949 184 R HN 0.151 nan 8.270 nan 0.000 0.471 185 L N 0.286 121.572 121.223 0.105 0.000 2.766 185 L HA 0.227 4.577 4.340 0.016 0.000 0.242 185 L C -0.013 176.859 176.870 0.003 0.000 1.136 185 L CA -0.082 54.775 54.840 0.029 0.000 0.933 185 L CB 0.610 42.623 42.059 -0.077 0.000 1.241 185 L HN 0.044 nan 8.230 nan 0.000 0.522 186 S N 0.215 115.923 115.700 0.015 0.000 3.581 186 S HA -0.130 4.350 4.470 0.016 0.000 0.354 186 S C 0.413 175.003 174.600 -0.017 0.000 1.059 186 S CA 0.055 58.257 58.200 0.004 0.000 1.060 186 S CB -1.864 61.338 63.200 0.004 0.000 0.908 186 S HN 0.163 nan 8.310 nan 0.000 0.475 187 V N 1.886 121.782 119.914 -0.031 0.000 2.485 187 V HA 0.050 4.179 4.120 0.016 0.000 0.287 187 V C 1.558 177.630 176.094 -0.038 0.000 1.022 187 V CA 0.630 62.902 62.300 -0.047 0.000 1.067 187 V CB 1.293 33.073 31.823 -0.072 0.000 0.967 187 V HN 0.603 nan 8.190 nan 0.000 0.479 188 S N 3.691 119.361 115.700 -0.049 0.000 2.371 188 S HA 0.027 4.507 4.470 0.016 0.000 0.224 188 S C 0.717 175.274 174.600 -0.072 0.000 1.029 188 S CA 1.079 59.243 58.200 -0.061 0.000 0.978 188 S CB 0.013 63.167 63.200 -0.078 0.000 0.833 188 S HN 0.720 nan 8.310 nan 0.000 0.466 189 K N 0.657 121.007 120.400 -0.084 0.000 2.507 189 K HA 0.533 4.863 4.320 0.016 0.000 0.252 189 K C -1.544 175.099 176.600 0.072 0.000 0.943 189 K CA -0.139 56.107 56.287 -0.068 0.000 0.808 189 K CB 1.923 34.157 32.500 -0.444 0.000 1.142 189 K HN 0.087 nan 8.250 nan 0.000 0.426 190 I N 3.819 124.505 120.570 0.193 0.000 2.436 190 I HA 0.266 4.446 4.170 0.016 0.000 0.289 190 I C -0.933 175.271 176.117 0.145 0.000 1.010 190 I CA -1.182 60.179 61.300 0.103 0.000 1.098 190 I CB 1.572 39.535 38.000 -0.061 0.000 1.266 190 I HN 0.302 nan 8.210 nan 0.000 0.434 191 L N 8.249 129.539 121.223 0.111 0.000 2.275 191 L HA 0.569 4.919 4.340 0.016 0.000 0.288 191 L C -0.735 176.088 176.870 -0.078 0.000 1.046 191 L CA 0.042 54.870 54.840 -0.020 0.000 0.805 191 L CB 0.792 42.864 42.059 0.022 0.000 1.193 191 L HN 0.398 nan 8.230 nan 0.000 0.426 192 I N 6.178 126.686 120.570 -0.104 0.000 2.355 192 I HA 0.355 4.534 4.170 0.016 0.000 0.288 192 I C -0.710 175.346 176.117 -0.103 0.000 0.999 192 I CA -0.782 60.485 61.300 -0.055 0.000 1.163 192 I CB 1.657 39.693 38.000 0.060 0.000 1.316 192 I HN 0.258 nan 8.210 nan 0.000 0.454 193 V N 5.067 124.892 119.914 -0.148 0.000 2.427 193 V HA 0.318 4.447 4.120 0.016 0.000 0.286 193 V C -0.346 175.635 176.094 -0.189 0.000 1.034 193 V CA -0.361 61.829 62.300 -0.183 0.000 0.893 193 V CB 1.857 33.604 31.823 -0.127 0.000 0.982 193 V HN 0.629 nan 8.190 nan 0.000 0.452 194 D N 4.515 124.849 120.400 -0.110 0.000 2.454 194 D HA 0.249 4.898 4.640 0.016 0.000 0.247 194 D C -0.102 176.332 176.300 0.224 0.000 1.129 194 D CA -0.625 53.377 54.000 0.004 0.000 0.877 194 D CB 1.224 42.131 40.800 0.177 0.000 1.082 194 D HN 0.597 nan 8.370 nan 0.000 0.537 195 W N 3.315 124.753 121.300 0.230 0.000 2.991 195 W HA 0.384 5.053 4.660 0.015 0.000 0.391 195 W C 0.121 176.854 176.519 0.357 0.000 1.054 195 W CA -0.986 56.589 57.345 0.382 0.000 1.856 195 W CB -0.838 28.927 29.460 0.507 0.000 1.132 195 W HN 0.124 nan 8.180 nan 0.000 0.601 196 D N 1.495 122.185 120.400 0.482 0.000 2.506 196 D HA -0.139 4.510 4.640 0.016 0.000 0.234 196 D C 1.320 177.913 176.300 0.489 0.000 1.143 196 D CA 0.491 54.715 54.000 0.375 0.000 0.871 196 D CB 2.223 43.137 40.800 0.190 0.000 1.190 196 D HN 0.041 nan 8.370 nan 0.000 0.459 197 V N 4.060 124.198 119.914 0.373 0.000 2.759 197 V HA -0.176 3.953 4.120 0.016 0.000 0.256 197 V C 0.246 176.515 176.094 0.291 0.000 1.080 197 V CA 1.528 63.992 62.300 0.273 0.000 1.101 197 V CB -0.507 31.313 31.823 -0.004 0.000 0.698 197 V HN 0.487 nan 8.190 nan 0.000 0.477 198 H N -0.564 118.867 119.070 0.602 0.000 2.472 198 H HA 0.358 4.924 4.556 0.016 0.000 0.335 198 H C 0.288 175.923 175.328 0.512 0.000 1.136 198 H CA -0.559 55.864 56.048 0.626 0.000 1.264 198 H CB 0.374 30.529 29.762 0.655 0.000 1.486 198 H HN 0.333 nan 8.280 nan 0.000 0.517 199 H N 1.737 120.977 119.070 0.283 0.000 3.034 199 H HA 0.003 4.568 4.556 0.016 0.000 0.324 199 H C 0.332 175.667 175.328 0.011 0.000 1.015 199 H CA 0.029 56.018 56.048 -0.099 0.000 1.429 199 H CB 0.526 30.006 29.762 -0.469 0.000 1.429 199 H HN 0.952 nan 8.280 nan 0.000 0.585 200 G N 5.432 113.977 108.800 -0.425 0.000 3.064 200 G HA2 -0.100 3.870 3.960 0.016 0.000 0.286 200 G HA3 -0.100 3.870 3.960 0.016 0.000 0.286 200 G C 1.194 175.716 174.900 -0.631 0.000 0.834 200 G CA -0.398 44.446 45.100 -0.426 0.000 1.856 200 G HN 0.852 nan 8.290 nan 0.000 0.559 201 N N 1.675 120.061 118.700 -0.523 0.000 2.166 201 N HA -0.136 4.614 4.740 0.016 0.000 0.186 201 N C 2.099 177.464 175.510 -0.241 0.000 1.019 201 N CA 1.433 54.307 53.050 -0.294 0.000 0.856 201 N CB -0.465 37.972 38.487 -0.083 0.000 0.993 201 N HN 0.337 nan 8.380 nan 0.000 0.426 202 G N 0.524 109.195 108.800 -0.215 0.000 2.418 202 G HA2 -0.222 3.748 3.960 0.016 0.000 0.217 202 G HA3 -0.222 3.748 3.960 0.016 0.000 0.217 202 G C 1.504 176.266 174.900 -0.229 0.000 1.158 202 G CA 1.536 46.530 45.100 -0.178 0.000 0.771 202 G HN 0.427 nan 8.290 nan 0.000 0.545 203 T N 0.213 114.592 114.554 -0.291 0.000 2.812 203 T HA -0.092 4.268 4.350 0.016 0.000 0.264 203 T C 2.249 176.665 174.700 -0.474 0.000 1.042 203 T CA 1.405 63.302 62.100 -0.338 0.000 1.140 203 T CB -0.212 68.411 68.868 -0.409 0.000 0.870 203 T HN 0.445 nan 8.240 nan 0.000 0.445 204 Q N 1.081 120.486 119.800 -0.658 0.000 2.045 204 Q HA -0.263 4.086 4.340 0.016 0.000 0.206 204 Q C 2.447 178.423 176.000 -0.041 0.000 0.991 204 Q CA 1.828 57.479 55.803 -0.254 0.000 0.851 204 Q CB -0.202 28.540 28.738 0.008 0.000 0.911 204 Q HN 0.596 nan 8.270 nan 0.000 0.418 205 Q N -0.497 119.207 119.800 -0.161 0.000 2.061 205 Q HA -0.226 4.123 4.340 0.016 0.000 0.204 205 Q C 1.972 177.875 176.000 -0.162 0.000 0.984 205 Q CA 1.708 57.412 55.803 -0.166 0.000 0.846 205 Q CB -0.317 28.303 28.738 -0.196 0.000 0.902 205 Q HN 0.534 nan 8.270 nan 0.000 0.421 206 A N -0.446 122.198 122.820 -0.293 0.000 1.978 206 A HA -0.130 4.200 4.320 0.016 0.000 0.220 206 A C 0.926 178.059 177.584 -0.751 0.000 1.170 206 A CA 1.200 52.880 52.037 -0.595 0.000 0.636 206 A CB -0.273 18.224 19.000 -0.839 0.000 0.810 206 A HN 0.483 nan 8.150 nan 0.000 0.448 207 F N -3.562 116.371 119.950 -0.028 0.000 2.791 207 F HA 0.280 4.817 4.527 0.016 0.000 0.316 207 F C 1.054 176.899 175.800 0.076 0.000 1.134 207 F CA -0.949 57.058 58.000 0.011 0.000 1.222 207 F CB -0.314 38.683 39.000 -0.006 0.000 1.034 207 F HN 0.272 nan 8.300 nan 0.000 0.516 208 Y N 1.009 121.346 120.300 0.062 0.000 2.352 208 Y HA -0.214 4.346 4.550 0.016 0.000 0.292 208 Y C 2.328 178.272 175.900 0.073 0.000 1.136 208 Y CA 1.656 59.798 58.100 0.069 0.000 1.227 208 Y CB 0.314 38.787 38.460 0.022 0.000 0.991 208 Y HN 0.146 nan 8.280 nan 0.000 0.545 209 S N -1.651 114.102 115.700 0.089 0.000 2.557 209 S HA 0.077 4.557 4.470 0.016 0.000 0.223 209 S C -0.232 174.379 174.600 0.019 0.000 0.969 209 S CA -0.322 57.890 58.200 0.020 0.000 0.927 209 S CB 0.097 63.322 63.200 0.043 0.000 0.806 209 S HN 0.256 nan 8.310 nan 0.000 0.489 210 D N 2.977 123.410 120.400 0.055 0.000 2.373 210 D HA 0.351 5.001 4.640 0.016 0.000 0.227 210 D C -1.737 174.525 176.300 -0.063 0.000 1.091 210 D CA -2.318 51.706 54.000 0.040 0.000 0.840 210 D CB 1.970 42.868 40.800 0.164 0.000 1.060 210 D HN 0.042 nan 8.370 nan 0.000 0.502 211 P HA -0.047 nan 4.420 nan 0.000 0.241 211 P C 0.808 177.738 177.300 -0.616 0.000 1.191 211 P CA 0.360 63.019 63.100 -0.735 0.000 0.771 211 P CB 0.204 31.496 31.700 -0.679 0.000 0.929 212 S N -1.465 114.109 115.700 -0.209 0.000 2.593 212 S HA 0.116 4.596 4.470 0.016 0.000 0.217 212 S C 0.633 175.289 174.600 0.093 0.000 0.966 212 S CA -0.160 58.019 58.200 -0.035 0.000 0.914 212 S CB -0.541 62.641 63.200 -0.031 0.000 0.776 212 S HN -0.094 nan 8.310 nan 0.000 0.523 213 V N 2.679 122.583 119.914 -0.017 0.000 2.409 213 V HA 0.491 4.621 4.120 0.016 0.000 0.290 213 V C -0.764 175.231 176.094 -0.164 0.000 1.017 213 V CA -0.868 61.355 62.300 -0.128 0.000 0.841 213 V CB 1.400 32.940 31.823 -0.473 0.000 1.003 213 V HN 0.457 nan 8.190 nan 0.000 0.426 214 L N 6.206 127.208 121.223 -0.368 0.000 2.260 214 L HA 0.486 4.835 4.340 0.016 0.000 0.289 214 L C -0.864 175.895 176.870 -0.184 0.000 1.057 214 L CA 0.014 54.612 54.840 -0.403 0.000 0.811 214 L CB 0.466 41.883 42.059 -1.070 0.000 1.184 214 L HN 0.658 nan 8.230 nan 0.000 0.429 215 Y N 6.455 126.667 120.300 -0.147 0.000 2.335 215 Y HA 0.642 5.201 4.550 0.016 0.000 0.339 215 Y C -0.771 175.087 175.900 -0.071 0.000 0.987 215 Y CA -0.844 57.205 58.100 -0.084 0.000 1.140 215 Y CB 1.109 39.587 38.460 0.030 0.000 1.173 215 Y HN 0.599 nan 8.280 nan 0.000 0.486 216 M N 6.155 125.357 119.600 -0.664 0.000 2.142 216 M HA 0.265 4.755 4.480 0.016 0.000 0.299 216 M C -0.850 175.080 176.300 -0.617 0.000 0.960 216 M CA -0.565 54.404 55.300 -0.551 0.000 0.920 216 M CB 1.902 34.261 32.600 -0.402 0.000 1.541 216 M HN 0.554 nan 8.290 nan 0.000 0.429 217 S N 3.885 119.322 115.700 -0.439 0.000 2.449 217 S HA 0.734 5.214 4.470 0.016 0.000 0.310 217 S C -1.044 173.645 174.600 0.148 0.000 1.096 217 S CA -0.659 57.501 58.200 -0.067 0.000 1.095 217 S CB 0.643 63.972 63.200 0.216 0.000 1.007 217 S HN 0.596 nan 8.310 nan 0.000 0.474 218 L N 7.612 128.987 121.223 0.253 0.000 2.275 218 L HA 0.613 4.963 4.340 0.016 0.000 0.288 218 L C 0.346 177.515 176.870 0.498 0.000 1.046 218 L CA -0.219 54.766 54.840 0.242 0.000 0.805 218 L CB 0.976 43.227 42.059 0.319 0.000 1.193 218 L HN 0.736 nan 8.230 nan 0.000 0.426 219 H N 1.809 121.123 119.070 0.407 0.000 3.042 219 H HA 0.382 4.948 4.556 0.016 0.000 0.346 219 H C -1.099 174.549 175.328 0.532 0.000 1.294 219 H CA -1.187 55.160 56.048 0.498 0.000 1.141 219 H CB 1.199 31.246 29.762 0.476 0.000 1.872 219 H HN 0.512 nan 8.280 nan 0.000 0.541 220 R N 1.358 122.151 120.500 0.488 0.000 2.449 220 R HA 0.064 4.414 4.340 0.016 0.000 0.296 220 R C -0.600 175.961 176.300 0.435 0.000 1.047 220 R CA 0.195 56.425 56.100 0.216 0.000 1.018 220 R CB 0.134 30.030 30.300 -0.673 0.000 0.962 220 R HN 0.736 nan 8.270 nan 0.000 0.428 221 Y N 2.819 123.268 120.300 0.248 0.000 2.673 221 Y HA 0.084 4.644 4.550 0.016 0.000 0.278 221 Y C -0.072 175.951 175.900 0.206 0.000 1.127 221 Y CA 0.039 58.316 58.100 0.295 0.000 1.261 221 Y CB 0.883 39.469 38.460 0.210 0.000 1.412 221 Y HN 0.725 nan 8.280 nan 0.000 0.496 222 D N 2.770 123.203 120.400 0.056 0.000 2.686 222 D HA -0.224 4.426 4.640 0.016 0.000 0.235 222 D C -0.852 175.316 176.300 -0.220 0.000 1.160 222 D CA 1.652 55.630 54.000 -0.037 0.000 0.645 222 D CB -1.510 39.287 40.800 -0.005 0.000 1.039 222 D HN 0.561 nan 8.370 nan 0.000 0.423 223 D N -1.008 119.190 120.400 -0.336 0.000 2.686 223 D HA -0.170 4.480 4.640 0.016 0.000 0.235 223 D C 1.350 177.354 176.300 -0.493 0.000 1.160 223 D CA 1.992 55.789 54.000 -0.339 0.000 0.645 223 D CB -1.297 39.477 40.800 -0.042 0.000 1.039 223 D HN 0.858 nan 8.370 nan 0.000 0.423 224 G N 0.047 108.220 108.800 -1.046 0.000 2.176 224 G HA2 -0.332 3.638 3.960 0.016 0.000 0.253 224 G HA3 -0.332 3.638 3.960 0.016 0.000 0.253 224 G C 0.533 175.316 174.900 -0.196 0.000 0.979 224 G CA 0.166 44.975 45.100 -0.484 0.000 0.641 224 G HN 0.431 nan 8.290 nan 0.000 0.530 225 N N -0.185 118.426 118.700 -0.148 0.000 2.376 225 N HA 0.419 5.169 4.740 0.016 0.000 0.249 225 N C -0.802 174.825 175.510 0.196 0.000 1.140 225 N CA 0.246 53.307 53.050 0.019 0.000 0.870 225 N CB 0.214 38.714 38.487 0.021 0.000 1.124 225 N HN 0.403 nan 8.380 nan 0.000 0.505 226 F N 0.171 120.121 119.950 0.001 0.000 2.615 226 F HA 0.303 4.840 4.527 0.017 0.000 0.312 226 F C -0.814 175.099 175.800 0.187 0.000 1.119 226 F CA -1.495 56.577 58.000 0.119 0.000 0.979 226 F CB 0.988 40.069 39.000 0.134 0.000 1.266 226 F HN -0.129 nan 8.300 nan 0.000 0.444 227 F N 7.902 127.585 119.950 -0.444 0.000 2.607 227 F HA 0.257 4.796 4.527 0.020 0.000 0.374 227 F C -1.463 174.323 175.800 -0.023 0.000 1.104 227 F CA -0.924 56.912 58.000 -0.273 0.000 1.296 227 F CB 0.866 39.612 39.000 -0.423 0.000 1.085 227 F HN 0.306 nan 8.300 nan 0.000 0.584 228 P HA 0.195 nan 4.420 nan 0.000 0.257 228 P C 0.646 177.669 177.300 -0.462 0.000 1.281 228 P CA 1.067 63.404 63.100 -1.272 0.000 0.826 228 P CB 0.402 31.293 31.700 -1.350 0.000 1.237 229 G N -0.044 108.666 108.800 -0.150 0.000 2.194 229 G HA2 -0.225 3.745 3.960 0.016 0.000 0.236 229 G HA3 -0.225 3.745 3.960 0.016 0.000 0.236 229 G C 0.335 175.278 174.900 0.071 0.000 0.987 229 G CA 0.273 45.354 45.100 -0.031 0.000 0.635 229 G HN 0.600 nan 8.290 nan 0.000 0.520 230 S N -0.827 114.901 115.700 0.045 0.000 2.758 230 S HA 0.749 5.229 4.470 0.016 0.000 0.292 230 S C 1.137 175.571 174.600 -0.276 0.000 1.131 230 S CA 0.274 58.470 58.200 -0.008 0.000 0.997 230 S CB 1.876 65.088 63.200 0.021 0.000 1.111 230 S HN 2.204 nan 8.310 nan 0.000 0.552 231 G N -0.637 107.786 108.800 -0.629 0.000 2.270 231 G HA2 0.228 4.197 3.960 0.016 0.000 0.224 231 G HA3 0.228 4.197 3.960 0.016 0.000 0.224 231 G C 0.159 174.696 174.900 -0.606 0.000 1.079 231 G CA -0.326 44.163 45.100 -1.018 0.000 0.807 231 G HN 1.381 nan 8.290 nan 0.000 0.492 232 A N 0.578 123.047 122.820 -0.584 0.000 2.445 232 A HA 0.691 5.021 4.320 0.016 0.000 0.242 232 A C 0.153 177.545 177.584 -0.321 0.000 1.075 232 A CA -0.314 51.310 52.037 -0.689 0.000 0.777 232 A CB 0.506 19.380 19.000 -0.209 0.000 1.013 232 A HN 0.172 nan 8.150 nan 0.000 0.493 233 P HA -0.183 nan 4.420 nan 0.000 0.219 233 P C 0.484 177.773 177.300 -0.018 0.000 1.146 233 P CA 1.655 64.693 63.100 -0.104 0.000 0.808 233 P CB -0.087 31.556 31.700 -0.094 0.000 0.779 234 D N -0.548 119.836 120.400 -0.027 0.000 2.349 234 D HA -0.093 4.556 4.640 0.016 0.000 0.224 234 D C 0.226 176.550 176.300 0.040 0.000 1.029 234 D CA 0.200 54.203 54.000 0.004 0.000 0.879 234 D CB -0.955 39.853 40.800 0.013 0.000 0.906 234 D HN 0.194 nan 8.370 nan 0.000 0.528 235 E N 0.391 120.631 120.200 0.068 0.000 1.932 235 E HA 0.185 4.544 4.350 0.016 0.000 0.275 235 E C 0.721 177.447 176.600 0.210 0.000 1.159 235 E CA -0.318 56.191 56.400 0.181 0.000 0.905 235 E CB 1.363 31.172 29.700 0.181 0.000 1.059 235 E HN 0.205 nan 8.360 nan 0.000 0.400 236 V N 0.511 120.478 119.914 0.088 0.000 3.528 236 V HA 0.527 4.657 4.120 0.016 0.000 0.294 236 V C 0.661 176.606 176.094 -0.249 0.000 1.404 236 V CA 0.327 62.598 62.300 -0.048 0.000 1.065 236 V CB -0.242 31.435 31.823 -0.243 0.000 0.904 236 V HN 0.657 nan 8.190 nan 0.000 0.435 237 G N -0.362 108.112 108.800 -0.543 0.000 2.462 237 G HA2 0.225 4.194 3.960 0.016 0.000 0.685 237 G HA3 0.225 4.194 3.960 0.016 0.000 0.685 237 G C -0.527 173.953 174.900 -0.700 0.000 1.295 237 G CA -0.100 44.301 45.100 -1.164 0.000 0.941 237 G HN 0.898 nan 8.290 nan 0.000 0.554 238 T N -0.803 113.451 114.554 -0.501 0.000 2.903 238 T HA 0.792 5.152 4.350 0.016 0.000 0.299 238 T C 1.199 175.858 174.700 -0.067 0.000 1.093 238 T CA 1.758 63.784 62.100 -0.123 0.000 1.002 238 T CB 0.980 69.903 68.868 0.091 0.000 1.127 238 T HN 2.779 nan 8.240 nan 0.000 0.488 239 G N 4.337 113.125 108.800 -0.020 0.000 2.611 239 G HA2 -0.217 3.752 3.960 0.016 0.000 0.301 239 G HA3 -0.217 3.752 3.960 0.016 0.000 0.301 239 G C -1.625 173.270 174.900 -0.007 0.000 1.233 239 G CA 0.354 45.451 45.100 -0.005 0.000 0.993 239 G HN 0.703 nan 8.290 nan 0.000 0.553 240 P HA 0.081 nan 4.420 nan 0.000 0.222 240 P C 1.721 179.043 177.300 0.036 0.000 1.147 240 P CA 2.031 65.138 63.100 0.011 0.000 0.790 240 P CB -0.447 31.249 31.700 -0.007 0.000 0.780 241 G N -0.504 108.302 108.800 0.009 0.000 2.848 241 G HA2 -0.006 3.964 3.960 0.016 0.000 0.208 241 G HA3 -0.006 3.964 3.960 0.016 0.000 0.208 241 G C 0.371 175.298 174.900 0.046 0.000 1.152 241 G CA -0.135 44.997 45.100 0.054 0.000 0.789 241 G HN 0.157 nan 8.290 nan 0.000 0.531 242 V N 0.909 120.781 119.914 -0.071 0.000 2.557 242 V HA 0.370 4.500 4.120 0.016 0.000 0.301 242 V C 1.645 177.438 176.094 -0.502 0.000 1.026 242 V CA 1.832 63.966 62.300 -0.278 0.000 1.137 242 V CB 0.462 32.154 31.823 -0.219 0.000 0.917 242 V HN 0.747 nan 8.190 nan 0.000 0.484 243 G N 4.896 113.214 108.800 -0.803 0.000 2.234 243 G HA2 -0.280 3.689 3.960 0.016 0.000 0.235 243 G HA3 -0.280 3.689 3.960 0.016 0.000 0.235 243 G C 0.274 174.940 174.900 -0.390 0.000 0.997 243 G CA 0.309 44.857 45.100 -0.921 0.000 0.623 243 G HN 0.650 nan 8.290 nan 0.000 0.514 244 F N 1.660 121.592 119.950 -0.030 0.000 2.639 244 F HA 0.417 4.953 4.527 0.016 0.000 0.300 244 F C 0.973 176.788 175.800 0.025 0.000 1.109 244 F CA -0.226 57.812 58.000 0.064 0.000 1.335 244 F CB 0.600 39.600 39.000 0.000 0.000 1.014 244 F HN 0.128 nan 8.300 nan 0.000 0.537 245 N N 1.053 119.846 118.700 0.154 0.000 2.491 245 N HA 0.343 5.093 4.740 0.016 0.000 0.274 245 N C -1.733 173.882 175.510 0.176 0.000 1.023 245 N CA 0.006 53.173 53.050 0.195 0.000 0.902 245 N CB 2.015 40.626 38.487 0.206 0.000 1.267 245 N HN -0.182 nan 8.380 nan 0.000 0.503 246 V N 3.819 123.739 119.914 0.010 0.000 2.349 246 V HA 0.321 4.450 4.120 0.016 0.000 0.284 246 V C -0.229 175.819 176.094 -0.077 0.000 1.014 246 V CA -0.841 61.358 62.300 -0.167 0.000 0.826 246 V CB 0.861 32.368 31.823 -0.528 0.000 1.009 246 V HN 0.581 nan 8.190 nan 0.000 0.431 247 N N 4.439 123.165 118.700 0.043 0.000 2.645 247 N HA 0.291 5.040 4.740 0.016 0.000 0.233 247 N C 0.064 175.479 175.510 -0.158 0.000 1.058 247 N CA -0.609 52.471 53.050 0.050 0.000 0.942 247 N CB 0.786 39.334 38.487 0.100 0.000 1.210 247 N HN 0.612 nan 8.380 nan 0.000 0.512 248 M N 3.439 122.886 119.600 -0.256 0.000 3.268 248 M HA 0.203 4.693 4.480 0.016 0.000 0.249 248 M C -0.517 175.373 176.300 -0.684 0.000 1.527 248 M CA -0.626 54.408 55.300 -0.442 0.000 1.645 248 M CB -0.845 31.505 32.600 -0.417 0.000 1.193 248 M HN 0.353 nan 8.290 nan 0.000 0.534 249 A N 4.233 126.678 122.820 -0.626 0.000 2.269 249 A HA 0.546 4.876 4.320 0.016 0.000 0.302 249 A C -0.884 176.476 177.584 -0.374 0.000 1.266 249 A CA -0.480 51.188 52.037 -0.616 0.000 0.894 249 A CB -0.207 18.509 19.000 -0.473 0.000 1.147 249 A HN 0.678 nan 8.150 nan 0.000 0.537 250 F N 1.934 121.851 119.950 -0.054 0.000 2.410 250 F HA 0.434 4.970 4.527 0.016 0.000 0.348 250 F C 1.026 176.902 175.800 0.127 0.000 1.106 250 F CA 0.583 58.606 58.000 0.040 0.000 1.163 250 F CB 1.842 40.894 39.000 0.086 0.000 1.129 250 F HN 0.488 nan 8.300 nan 0.000 0.516 251 T N 1.061 115.782 114.554 0.280 0.000 2.916 251 T HA 0.611 4.971 4.350 0.016 0.000 0.292 251 T C 0.449 175.239 174.700 0.149 0.000 1.055 251 T CA -0.113 62.107 62.100 0.201 0.000 1.009 251 T CB 1.727 70.703 68.868 0.180 0.000 1.118 251 T HN 0.847 nan 8.240 nan 0.000 0.497 252 G N 0.178 109.040 108.800 0.104 0.000 2.192 252 G HA2 0.266 4.236 3.960 0.016 0.000 0.193 252 G HA3 0.266 4.236 3.960 0.016 0.000 0.193 252 G C 0.776 175.715 174.900 0.065 0.000 0.999 252 G CA 0.324 45.468 45.100 0.074 0.000 0.659 252 G HN 1.718 nan 8.290 nan 0.000 0.503 253 G N -0.213 108.632 108.800 0.075 0.000 2.547 253 G HA2 -0.144 3.825 3.960 0.016 0.000 0.271 253 G HA3 -0.144 3.825 3.960 0.016 0.000 0.271 253 G C 0.398 175.350 174.900 0.086 0.000 1.209 253 G CA 0.207 45.346 45.100 0.066 0.000 0.959 253 G HN 1.282 nan 8.290 nan 0.000 0.563 254 L N 0.912 122.177 121.223 0.070 0.000 3.096 254 L HA 0.441 4.791 4.340 0.016 0.000 0.247 254 L C -0.107 176.785 176.870 0.037 0.000 1.321 254 L CA 0.024 54.907 54.840 0.071 0.000 1.044 254 L CB 0.561 42.670 42.059 0.083 0.000 1.434 254 L HN 0.466 nan 8.230 nan 0.000 0.533 255 D N 1.806 122.220 120.400 0.024 0.000 2.607 255 D HA 0.268 4.918 4.640 0.016 0.000 0.318 255 D C -2.263 174.036 176.300 -0.003 0.000 1.212 255 D CA -1.313 52.694 54.000 0.013 0.000 0.861 255 D CB 1.303 42.114 40.800 0.019 0.000 1.064 255 D HN 0.071 nan 8.370 nan 0.000 0.500 256 P HA 0.515 nan 4.420 nan 0.000 0.284 256 P C -2.812 174.460 177.300 -0.046 0.000 1.287 256 P CA -1.771 61.314 63.100 -0.024 0.000 0.824 256 P CB 0.407 32.085 31.700 -0.037 0.000 1.180 257 P HA 0.082 nan 4.420 nan 0.000 0.268 257 P C 0.103 177.251 177.300 -0.254 0.000 1.208 257 P CA 0.374 63.444 63.100 -0.048 0.000 0.777 257 P CB 0.067 31.787 31.700 0.034 0.000 0.875 258 M N 1.617 120.827 119.600 -0.651 0.000 2.238 258 M HA 0.373 4.862 4.480 0.016 0.000 0.347 258 M C 0.997 176.988 176.300 -0.515 0.000 1.173 258 M CA 0.525 55.334 55.300 -0.818 0.000 1.147 258 M CB -0.090 31.571 32.600 -1.565 0.000 1.547 258 M HN 0.509 nan 8.290 nan 0.000 0.455 259 G N 1.487 110.084 108.800 -0.337 0.000 3.166 259 G HA2 0.395 4.365 3.960 0.016 0.000 0.267 259 G HA3 0.395 4.365 3.960 0.016 0.000 0.267 259 G C -0.015 174.753 174.900 -0.220 0.000 1.256 259 G CA -0.386 44.567 45.100 -0.244 0.000 0.859 259 G HN 0.523 nan 8.290 nan 0.000 0.590 260 D N 0.148 120.424 120.400 -0.207 0.000 2.104 260 D HA -0.102 4.548 4.640 0.016 0.000 0.194 260 D C 2.702 178.907 176.300 -0.159 0.000 0.994 260 D CA 1.749 55.617 54.000 -0.218 0.000 0.830 260 D CB -0.482 40.186 40.800 -0.220 0.000 0.959 260 D HN 0.373 nan 8.370 nan 0.000 0.452 261 A N 0.756 123.496 122.820 -0.134 0.000 1.940 261 A HA -0.228 4.102 4.320 0.016 0.000 0.219 261 A C 2.089 179.637 177.584 -0.059 0.000 1.176 261 A CA 1.772 53.748 52.037 -0.102 0.000 0.631 261 A CB -0.469 18.477 19.000 -0.089 0.000 0.814 261 A HN 0.110 nan 8.150 nan 0.000 0.446 262 E N -1.194 118.969 120.200 -0.062 0.000 2.047 262 E HA -0.109 4.251 4.350 0.016 0.000 0.191 262 E C 1.738 178.380 176.600 0.069 0.000 0.987 262 E CA 1.402 57.782 56.400 -0.033 0.000 0.799 262 E CB -0.448 29.135 29.700 -0.195 0.000 0.752 262 E HN 0.794 nan 8.360 nan 0.000 0.449 263 Y N 0.241 120.468 120.300 -0.123 0.000 2.242 263 Y HA -0.103 4.457 4.550 0.017 0.000 0.291 263 Y C 1.994 177.885 175.900 -0.015 0.000 1.137 263 Y CA 0.656 58.742 58.100 -0.023 0.000 1.181 263 Y CB -0.010 38.329 38.460 -0.201 0.000 0.989 263 Y HN -0.013 nan 8.280 nan 0.000 0.527 264 L N -0.958 120.275 121.223 0.017 0.000 2.083 264 L HA -0.241 4.109 4.340 0.016 0.000 0.209 264 L C 2.662 179.578 176.870 0.077 0.000 1.083 264 L CA 1.076 55.901 54.840 -0.025 0.000 0.752 264 L CB -0.714 41.248 42.059 -0.161 0.000 0.899 264 L HN 0.206 nan 8.230 nan 0.000 0.433 265 A N -0.090 122.764 122.820 0.056 0.000 1.930 265 A HA -0.115 4.215 4.320 0.016 0.000 0.217 265 A C 2.518 180.152 177.584 0.083 0.000 1.175 265 A CA 1.566 53.639 52.037 0.059 0.000 0.627 265 A CB -0.633 18.388 19.000 0.035 0.000 0.815 265 A HN 0.385 nan 8.150 nan 0.000 0.443 266 A N -1.359 121.531 122.820 0.117 0.000 1.930 266 A HA 0.042 4.372 4.320 0.016 0.000 0.217 266 A C 1.905 179.554 177.584 0.110 0.000 1.175 266 A CA 1.363 53.442 52.037 0.070 0.000 0.627 266 A CB -0.661 18.367 19.000 0.046 0.000 0.815 266 A HN 0.420 nan 8.150 nan 0.000 0.443 267 F N -0.050 119.895 119.950 -0.009 0.000 2.134 267 F HA -0.091 4.446 4.527 0.016 0.000 0.299 267 F C 2.437 178.238 175.800 0.001 0.000 1.097 267 F CA 1.633 59.641 58.000 0.014 0.000 1.264 267 F CB -0.348 38.697 39.000 0.076 0.000 1.001 267 F HN 0.217 nan 8.300 nan 0.000 0.479 268 R N -0.143 120.464 120.500 0.178 0.000 2.075 268 R HA -0.142 4.208 4.340 0.016 0.000 0.232 268 R C 2.105 178.417 176.300 0.019 0.000 1.126 268 R CA 2.062 58.217 56.100 0.092 0.000 0.963 268 R CB -0.388 29.961 30.300 0.083 0.000 0.858 268 R HN 0.417 nan 8.270 nan 0.000 0.435 269 T N -3.400 111.152 114.554 -0.004 0.000 3.031 269 T HA 0.118 4.478 4.350 0.016 0.000 0.254 269 T C 1.654 176.298 174.700 -0.092 0.000 1.060 269 T CA 0.584 62.662 62.100 -0.038 0.000 1.135 269 T CB 0.359 69.209 68.868 -0.030 0.000 0.896 269 T HN 0.046 nan 8.240 nan 0.000 0.472 270 V N 0.405 120.236 119.914 -0.138 0.000 2.840 270 V HA 0.170 4.300 4.120 0.016 0.000 0.234 270 V C 2.691 178.591 176.094 -0.324 0.000 1.159 270 V CA 0.375 62.538 62.300 -0.228 0.000 1.194 270 V CB 0.108 31.785 31.823 -0.242 0.000 0.971 270 V HN 0.264 nan 8.190 nan 0.000 0.494 271 V N 0.173 119.868 119.914 -0.365 0.000 2.270 271 V HA -0.228 3.902 4.120 0.016 0.000 0.245 271 V C 2.531 178.365 176.094 -0.433 0.000 1.043 271 V CA 1.948 63.938 62.300 -0.516 0.000 1.014 271 V CB -0.575 30.711 31.823 -0.895 0.000 0.645 271 V HN 0.373 nan 8.190 nan 0.000 0.447 272 M N -0.764 118.641 119.600 -0.325 0.000 2.156 272 M HA -0.004 4.486 4.480 0.016 0.000 0.264 272 M C 0.085 176.298 176.300 -0.146 0.000 1.067 272 M CA 1.651 56.840 55.300 -0.185 0.000 1.131 272 M CB -2.442 30.128 32.600 -0.050 0.000 1.368 272 M HN 0.267 nan 8.290 nan 0.000 0.416 273 P HA -0.099 nan 4.420 nan 0.000 0.214 273 P C 1.857 179.043 177.300 -0.191 0.000 1.163 273 P CA 1.331 64.359 63.100 -0.121 0.000 0.883 273 P CB -0.110 31.527 31.700 -0.105 0.000 0.788 274 I N -0.663 119.682 120.570 -0.376 0.000 2.179 274 I HA -0.261 3.919 4.170 0.016 0.000 0.242 274 I C 2.375 178.182 176.117 -0.515 0.000 1.088 274 I CA 1.606 62.479 61.300 -0.712 0.000 1.357 274 I CB -0.906 36.413 38.000 -1.135 0.000 1.051 274 I HN -0.095 nan 8.210 nan 0.000 0.409 275 A N 0.143 122.749 122.820 -0.357 0.000 1.908 275 A HA -0.211 4.119 4.320 0.016 0.000 0.218 275 A C 2.481 180.069 177.584 0.008 0.000 1.181 275 A CA 2.320 54.261 52.037 -0.159 0.000 0.627 275 A CB -0.742 18.155 19.000 -0.171 0.000 0.818 275 A HN 0.408 nan 8.150 nan 0.000 0.445 276 S N -0.880 114.804 115.700 -0.026 0.000 2.368 276 S HA -0.156 4.324 4.470 0.016 0.000 0.224 276 S C 1.940 176.586 174.600 0.077 0.000 1.029 276 S CA 1.345 59.561 58.200 0.027 0.000 0.988 276 S CB -0.243 62.961 63.200 0.007 0.000 0.838 276 S HN 0.755 nan 8.310 nan 0.000 0.462 277 E N 0.298 120.556 120.200 0.097 0.000 2.077 277 E HA -0.174 4.186 4.350 0.016 0.000 0.193 277 E C 1.811 178.606 176.600 0.324 0.000 0.989 277 E CA 0.978 57.502 56.400 0.207 0.000 0.800 277 E CB -0.207 29.669 29.700 0.294 0.000 0.746 277 E HN 0.470 nan 8.360 nan 0.000 0.452 278 F N 1.130 121.210 119.950 0.217 0.000 2.126 278 F HA -0.086 4.450 4.527 0.016 0.000 0.299 278 F C 0.956 176.847 175.800 0.151 0.000 1.096 278 F CA 1.549 59.719 58.000 0.283 0.000 1.255 278 F CB -0.305 38.831 39.000 0.227 0.000 0.997 278 F HN 0.106 nan 8.300 nan 0.000 0.479 279 A N 0.067 122.946 122.820 0.099 0.000 2.429 279 A HA -0.160 4.170 4.320 0.016 0.000 0.290 279 A C -2.307 175.198 177.584 -0.133 0.000 1.439 279 A CA 0.341 52.362 52.037 -0.026 0.000 0.731 279 A CB -2.746 16.224 19.000 -0.049 0.000 1.138 279 A HN 0.348 nan 8.150 nan 0.000 0.384 280 P HA 0.247 nan 4.420 nan 0.000 0.274 280 P C 0.195 177.486 177.300 -0.016 0.000 1.231 280 P CA -0.048 63.065 63.100 0.022 0.000 0.790 280 P CB 0.716 32.556 31.700 0.233 0.000 0.951 281 D N -0.030 120.350 120.400 -0.033 0.000 2.213 281 D HA 0.056 4.705 4.640 0.016 0.000 0.205 281 D C 0.375 176.667 176.300 -0.012 0.000 0.961 281 D CA 1.162 55.144 54.000 -0.030 0.000 0.853 281 D CB 0.417 41.187 40.800 -0.049 0.000 0.967 281 D HN 0.131 nan 8.370 nan 0.000 0.496 282 V N 1.007 120.920 119.914 -0.002 0.000 2.888 282 V HA 0.291 4.421 4.120 0.016 0.000 0.309 282 V C -0.335 175.763 176.094 0.006 0.000 1.114 282 V CA -0.897 61.397 62.300 -0.009 0.000 0.940 282 V CB 2.992 34.789 31.823 -0.043 0.000 1.021 282 V HN -0.288 nan 8.190 nan 0.000 0.426 283 V N 5.330 125.246 119.914 0.002 0.000 2.417 283 V HA 0.546 4.676 4.120 0.016 0.000 0.291 283 V C -0.356 175.717 176.094 -0.035 0.000 1.024 283 V CA -0.443 61.853 62.300 -0.008 0.000 0.861 283 V CB 1.559 33.388 31.823 0.009 0.000 0.985 283 V HN 0.634 nan 8.190 nan 0.000 0.436 284 L N 5.176 126.362 121.223 -0.062 0.000 2.329 284 L HA 0.721 5.070 4.340 0.016 0.000 0.279 284 L C -0.766 176.019 176.870 -0.142 0.000 1.014 284 L CA -0.873 53.915 54.840 -0.086 0.000 0.814 284 L CB 2.121 44.139 42.059 -0.069 0.000 1.257 284 L HN 0.332 nan 8.230 nan 0.000 0.424 285 V N 1.263 121.050 119.914 -0.212 0.000 2.444 285 V HA 0.227 4.357 4.120 0.016 0.000 0.294 285 V C 0.169 176.026 176.094 -0.394 0.000 1.022 285 V CA -0.476 61.595 62.300 -0.381 0.000 0.850 285 V CB 1.705 33.173 31.823 -0.591 0.000 0.992 285 V HN 0.768 nan 8.190 nan 0.000 0.426 286 S N 3.086 118.574 115.700 -0.353 0.000 2.700 286 S HA 0.080 4.559 4.470 0.016 0.000 0.321 286 S C 0.655 174.944 174.600 -0.519 0.000 1.161 286 S CA 0.152 58.144 58.200 -0.347 0.000 1.078 286 S CB 0.263 63.339 63.200 -0.207 0.000 1.302 286 S HN 0.773 nan 8.310 nan 0.000 0.540 287 S N 4.074 119.446 115.700 -0.547 0.000 3.489 287 S HA 0.441 4.920 4.470 0.016 0.000 0.227 287 S C 0.632 174.876 174.600 -0.594 0.000 1.360 287 S CA -0.830 57.027 58.200 -0.571 0.000 0.934 287 S CB -0.467 62.492 63.200 -0.401 0.000 1.410 287 S HN 0.745 nan 8.310 nan 0.000 0.483 288 G N 1.647 110.235 108.800 -0.353 0.000 2.476 288 G HA2 0.513 4.483 3.960 0.016 0.000 0.269 288 G HA3 0.513 4.483 3.960 0.016 0.000 0.269 288 G C -0.219 174.436 174.900 -0.408 0.000 1.195 288 G CA -0.587 44.327 45.100 -0.311 0.000 0.843 288 G HN 0.706 nan 8.290 nan 0.000 0.545 289 F N -0.082 119.825 119.950 -0.071 0.000 2.764 289 F HA 0.144 4.680 4.527 0.014 0.000 0.310 289 F C 1.238 176.827 175.800 -0.351 0.000 1.124 289 F CA -0.626 57.189 58.000 -0.307 0.000 1.252 289 F CB 0.981 39.807 39.000 -0.291 0.000 1.010 289 F HN 0.478 nan 8.300 nan 0.000 0.518 290 D N 0.327 120.588 120.400 -0.232 0.000 2.371 290 D HA -0.082 4.567 4.640 0.016 0.000 0.221 290 D C 1.824 177.936 176.300 -0.313 0.000 0.986 290 D CA 0.615 54.224 54.000 -0.652 0.000 0.899 290 D CB -0.249 40.425 40.800 -0.211 0.000 0.902 290 D HN 0.226 nan 8.370 nan 0.000 0.530 291 A N 0.402 123.217 122.820 -0.009 0.000 2.167 291 A HA 0.164 4.494 4.320 0.016 0.000 0.214 291 A C 1.059 178.733 177.584 0.150 0.000 1.151 291 A CA -0.112 51.994 52.037 0.115 0.000 0.735 291 A CB -0.188 18.915 19.000 0.172 0.000 0.802 291 A HN 0.149 nan 8.150 nan 0.000 0.467 292 V N 1.281 121.303 119.914 0.181 0.000 2.715 292 V HA 0.030 4.160 4.120 0.016 0.000 0.299 292 V C 0.692 176.939 176.094 0.255 0.000 1.054 292 V CA -0.477 61.958 62.300 0.225 0.000 1.077 292 V CB 0.787 32.725 31.823 0.192 0.000 0.972 292 V HN 0.654 nan 8.190 nan 0.000 0.484 293 E N 2.821 123.096 120.200 0.125 0.000 2.568 293 E HA 0.231 4.590 4.350 0.016 0.000 0.262 293 E C 1.113 177.737 176.600 0.039 0.000 0.961 293 E CA 1.013 57.461 56.400 0.080 0.000 0.945 293 E CB 0.096 29.810 29.700 0.023 0.000 0.924 293 E HN 1.033 nan 8.360 nan 0.000 0.467 294 G N 3.682 112.486 108.800 0.007 0.000 2.184 294 G HA2 -0.208 3.762 3.960 0.016 0.000 0.206 294 G HA3 -0.208 3.762 3.960 0.016 0.000 0.206 294 G C -0.569 174.189 174.900 -0.236 0.000 0.995 294 G CA 0.034 45.066 45.100 -0.114 0.000 0.651 294 G HN 0.704 nan 8.290 nan 0.000 0.511 295 H N 2.050 121.124 119.070 0.008 0.000 2.581 295 H HA 0.489 5.054 4.556 0.016 0.000 0.308 295 H C -2.146 173.248 175.328 0.109 0.000 1.040 295 H CA -1.365 54.699 56.048 0.026 0.000 1.231 295 H CB 1.720 31.462 29.762 -0.034 0.000 1.396 295 H HN 0.171 nan 8.280 nan 0.000 0.467 296 P HA -0.040 nan 4.420 nan 0.000 0.272 296 P C 0.943 178.365 177.300 0.203 0.000 1.223 296 P CA -0.254 62.953 63.100 0.179 0.000 0.784 296 P CB 1.165 32.953 31.700 0.145 0.000 0.923 297 T N 2.548 117.200 114.554 0.162 0.000 2.780 297 T HA -0.179 4.180 4.350 0.016 0.000 0.255 297 T C -0.726 174.117 174.700 0.238 0.000 1.065 297 T CA 2.862 65.061 62.100 0.165 0.000 1.155 297 T CB -1.627 67.317 68.868 0.127 0.000 0.837 297 T HN 0.598 nan 8.240 nan 0.000 0.479 298 P HA 0.203 nan 4.420 nan 0.000 0.217 298 P C 0.767 178.263 177.300 0.326 0.000 1.153 298 P CA 0.667 63.934 63.100 0.278 0.000 0.843 298 P CB -0.073 31.715 31.700 0.146 0.000 0.794 299 L N -0.383 121.023 121.223 0.305 0.000 2.990 299 L HA 0.532 4.882 4.340 0.016 0.000 0.231 299 L C 1.065 178.221 176.870 0.476 0.000 1.341 299 L CA -0.168 54.913 54.840 0.401 0.000 1.208 299 L CB -0.489 41.777 42.059 0.345 0.000 1.571 299 L HN 0.182 nan 8.230 nan 0.000 0.453 300 G N -0.728 108.312 108.800 0.400 0.000 2.249 300 G HA2 0.257 4.227 3.960 0.016 0.000 0.089 300 G HA3 0.257 4.227 3.960 0.016 0.000 0.089 300 G C 0.344 175.296 174.900 0.086 0.000 1.206 300 G CA 0.038 45.264 45.100 0.210 0.000 1.190 300 G HN 0.388 nan 8.290 nan 0.000 0.454 301 G N -1.439 107.423 108.800 0.104 0.000 2.211 301 G HA2 -0.137 3.833 3.960 0.016 0.000 0.201 301 G HA3 -0.137 3.833 3.960 0.016 0.000 0.201 301 G C 0.424 175.442 174.900 0.197 0.000 0.997 301 G CA 0.619 45.775 45.100 0.093 0.000 0.652 301 G HN 1.102 nan 8.290 nan 0.000 0.500 302 Y N -0.107 120.204 120.300 0.018 0.000 2.458 302 Y HA 0.502 5.062 4.550 0.017 0.000 0.322 302 Y C 1.165 177.050 175.900 -0.026 0.000 1.259 302 Y CA -0.644 57.433 58.100 -0.037 0.000 1.302 302 Y CB 1.218 39.629 38.460 -0.081 0.000 1.314 302 Y HN 0.058 nan 8.280 nan 0.000 0.509 303 N N 1.029 119.773 118.700 0.074 0.000 2.480 303 N HA 0.197 4.947 4.740 0.016 0.000 0.281 303 N C -1.314 174.163 175.510 -0.056 0.000 1.381 303 N CA -0.285 52.770 53.050 0.007 0.000 0.903 303 N CB 0.406 38.878 38.487 -0.025 0.000 1.274 303 N HN 0.226 nan 8.380 nan 0.000 0.505 304 L N 1.242 122.419 121.223 -0.076 0.000 2.467 304 L HA 0.113 4.463 4.340 0.016 0.000 0.270 304 L C 0.964 177.806 176.870 -0.048 0.000 1.205 304 L CA 0.292 55.045 54.840 -0.146 0.000 0.828 304 L CB 0.610 42.511 42.059 -0.262 0.000 1.101 304 L HN 0.172 nan 8.230 nan 0.000 0.479 305 S N 1.251 116.898 115.700 -0.088 0.000 2.610 305 S HA 0.555 5.035 4.470 0.016 0.000 0.273 305 S C 1.003 175.618 174.600 0.026 0.000 1.274 305 S CA -0.281 57.893 58.200 -0.044 0.000 1.023 305 S CB 1.440 64.593 63.200 -0.079 0.000 0.962 305 S HN 0.716 nan 8.310 nan 0.000 0.523 306 A N 2.219 125.050 122.820 0.019 0.000 1.902 306 A HA -0.107 4.223 4.320 0.016 0.000 0.217 306 A C 2.248 179.845 177.584 0.021 0.000 1.181 306 A CA 1.595 53.640 52.037 0.013 0.000 0.623 306 A CB -0.913 18.022 19.000 -0.108 0.000 0.818 306 A HN 0.963 nan 8.150 nan 0.000 0.443 307 R N -0.714 119.768 120.500 -0.030 0.000 2.133 307 R HA -0.231 4.119 4.340 0.016 0.000 0.247 307 R C 2.282 178.555 176.300 -0.045 0.000 1.151 307 R CA 1.861 57.939 56.100 -0.036 0.000 0.971 307 R CB -0.866 29.403 30.300 -0.051 0.000 0.866 307 R HN 0.622 nan 8.270 nan 0.000 0.447 308 C N 0.086 119.315 119.300 -0.117 0.000 2.413 308 C HA -0.113 4.357 4.460 0.016 0.000 0.277 308 C C 2.339 177.136 174.990 -0.322 0.000 1.265 308 C CA 0.658 59.523 59.018 -0.256 0.000 1.752 308 C CB -1.323 26.168 27.740 -0.415 0.000 1.998 308 C HN 0.582 nan 8.230 nan 0.000 0.489 309 F N 1.159 120.965 119.950 -0.241 0.000 2.293 309 F HA 0.085 4.623 4.527 0.018 0.000 0.300 309 F C 2.502 178.229 175.800 -0.122 0.000 1.086 309 F CA 1.476 59.294 58.000 -0.303 0.000 1.375 309 F CB -0.848 38.021 39.000 -0.219 0.000 1.045 309 F HN 0.343 nan 8.300 nan 0.000 0.516 310 G N -1.180 107.677 108.800 0.095 0.000 2.418 310 G HA2 -0.339 3.631 3.960 0.016 0.000 0.217 310 G HA3 -0.339 3.631 3.960 0.016 0.000 0.217 310 G C 1.549 176.493 174.900 0.074 0.000 1.158 310 G CA 0.776 45.930 45.100 0.089 0.000 0.771 310 G HN 0.402 nan 8.290 nan 0.000 0.545 311 Y N 0.933 121.183 120.300 -0.083 0.000 2.200 311 Y HA 0.023 4.583 4.550 0.016 0.000 0.290 311 Y C 2.677 178.505 175.900 -0.120 0.000 1.137 311 Y CA 1.197 59.237 58.100 -0.099 0.000 1.163 311 Y CB -0.081 38.291 38.460 -0.147 0.000 0.988 311 Y HN 0.079 nan 8.280 nan 0.000 0.518 312 L N -1.049 120.128 121.223 -0.077 0.000 2.046 312 L HA -0.248 4.101 4.340 0.016 0.000 0.208 312 L C 2.282 179.257 176.870 0.175 0.000 1.077 312 L CA 1.796 56.486 54.840 -0.250 0.000 0.747 312 L CB -1.035 40.555 42.059 -0.782 0.000 0.896 312 L HN 0.221 nan 8.230 nan 0.000 0.432 313 T N -0.506 114.200 114.554 0.254 0.000 2.708 313 T HA -0.250 4.109 4.350 0.016 0.000 0.266 313 T C 1.933 176.760 174.700 0.211 0.000 1.037 313 T CA 1.551 63.891 62.100 0.401 0.000 1.146 313 T CB -0.132 68.977 68.868 0.401 0.000 0.865 313 T HN 0.237 nan 8.240 nan 0.000 0.435 314 K N 0.743 121.186 120.400 0.071 0.000 2.063 314 K HA -0.161 4.169 4.320 0.016 0.000 0.208 314 K C 2.480 179.067 176.600 -0.022 0.000 1.048 314 K CA 1.296 57.570 56.287 -0.021 0.000 0.928 314 K CB -0.061 32.350 32.500 -0.148 0.000 0.713 314 K HN 0.399 nan 8.250 nan 0.000 0.442 315 Q N 0.293 120.081 119.800 -0.018 0.000 2.050 315 Q HA -0.165 4.185 4.340 0.016 0.000 0.202 315 Q C 2.230 178.326 176.000 0.159 0.000 0.980 315 Q CA 1.596 57.446 55.803 0.078 0.000 0.840 315 Q CB -0.128 28.748 28.738 0.231 0.000 0.898 315 Q HN 0.382 nan 8.270 nan 0.000 0.424 316 L N -0.033 121.340 121.223 0.251 0.000 2.201 316 L HA -0.143 4.207 4.340 0.016 0.000 0.212 316 L C 2.358 179.302 176.870 0.125 0.000 1.105 316 L CA 0.668 55.630 54.840 0.203 0.000 0.775 316 L CB -0.318 41.900 42.059 0.266 0.000 0.913 316 L HN 0.309 nan 8.230 nan 0.000 0.440 317 M N -0.441 119.226 119.600 0.112 0.000 2.446 317 M HA -0.098 4.392 4.480 0.016 0.000 0.263 317 M C 2.027 178.360 176.300 0.054 0.000 1.066 317 M CA 1.418 56.762 55.300 0.075 0.000 1.087 317 M CB -0.577 32.061 32.600 0.063 0.000 1.406 317 M HN 0.311 nan 8.290 nan 0.000 0.459 318 G N 0.003 108.834 108.800 0.051 0.000 2.679 318 G HA2 0.109 4.079 3.960 0.016 0.000 0.212 318 G HA3 0.109 4.079 3.960 0.016 0.000 0.212 318 G C 0.376 175.301 174.900 0.041 0.000 1.137 318 G CA 0.192 45.315 45.100 0.039 0.000 0.787 318 G HN 0.121 nan 8.290 nan 0.000 0.534 319 L N -1.085 120.167 121.223 0.048 0.000 2.334 319 L HA 0.693 5.043 4.340 0.016 0.000 0.270 319 L C 1.137 178.032 176.870 0.042 0.000 1.018 319 L CA -0.386 54.481 54.840 0.044 0.000 0.811 319 L CB 1.129 43.217 42.059 0.049 0.000 1.271 319 L HN 0.298 nan 8.230 nan 0.000 0.443 320 A N 1.863 124.704 122.820 0.035 0.000 2.826 320 A HA -0.047 4.283 4.320 0.016 0.000 0.274 320 A C 1.372 178.976 177.584 0.034 0.000 1.443 320 A CA 1.507 53.560 52.037 0.028 0.000 0.833 320 A CB -2.203 16.814 19.000 0.028 0.000 1.023 320 A HN 2.051 nan 8.150 nan 0.000 0.600 321 G N -2.296 106.526 108.800 0.037 0.000 2.233 321 G HA2 0.205 4.175 3.960 0.016 0.000 0.270 321 G HA3 0.205 4.175 3.960 0.016 0.000 0.270 321 G C 1.244 176.181 174.900 0.062 0.000 1.011 321 G CA 1.090 46.218 45.100 0.048 0.000 0.762 321 G HN 2.964 nan 8.290 nan 0.000 0.511 322 G N -1.339 107.493 108.800 0.053 0.000 2.141 322 G HA2 -0.258 3.712 3.960 0.016 0.000 0.242 322 G HA3 -0.258 3.712 3.960 0.016 0.000 0.242 322 G C 0.364 175.291 174.900 0.044 0.000 0.982 322 G CA 0.969 46.099 45.100 0.050 0.000 0.662 322 G HN 1.192 nan 8.290 nan 0.000 0.527 323 R N 0.444 120.971 120.500 0.045 0.000 2.893 323 R HA 0.622 4.971 4.340 0.016 0.000 0.243 323 R C -0.131 176.183 176.300 0.023 0.000 1.481 323 R CA -0.215 55.907 56.100 0.036 0.000 1.250 323 R CB -0.335 29.986 30.300 0.035 0.000 1.213 323 R HN 0.456 nan 8.270 nan 0.000 0.609 324 I N 2.752 123.337 120.570 0.025 0.000 2.647 324 I HA 0.384 4.563 4.170 0.016 0.000 0.295 324 I C -1.430 174.702 176.117 0.026 0.000 1.078 324 I CA -1.013 60.302 61.300 0.026 0.000 1.048 324 I CB 2.246 40.276 38.000 0.050 0.000 1.239 324 I HN 0.102 nan 8.210 nan 0.000 0.421 325 V N 7.485 127.401 119.914 0.003 0.000 2.577 325 V HA 0.435 4.565 4.120 0.016 0.000 0.303 325 V C -0.699 175.355 176.094 -0.067 0.000 1.042 325 V CA -0.582 61.715 62.300 -0.005 0.000 0.872 325 V CB 1.751 33.570 31.823 -0.007 0.000 0.998 325 V HN 0.444 nan 8.190 nan 0.000 0.423 326 L N 4.060 125.230 121.223 -0.088 0.000 2.307 326 L HA 0.853 5.202 4.340 0.016 0.000 0.282 326 L C 0.378 176.960 176.870 -0.481 0.000 1.051 326 L CA -0.032 54.652 54.840 -0.261 0.000 0.804 326 L CB 1.603 43.582 42.059 -0.133 0.000 1.197 326 L HN 0.805 nan 8.230 nan 0.000 0.431 327 A N 3.248 125.796 122.820 -0.454 0.000 2.330 327 A HA 0.635 4.964 4.320 0.016 0.000 0.313 327 A C -0.888 176.444 177.584 -0.421 0.000 1.124 327 A CA -0.684 51.109 52.037 -0.407 0.000 0.774 327 A CB 0.941 19.813 19.000 -0.214 0.000 1.198 327 A HN 0.607 nan 8.150 nan 0.000 0.465 328 L N 2.285 123.283 121.223 -0.375 0.000 2.540 328 L HA 0.161 4.510 4.340 0.016 0.000 0.276 328 L C 0.700 177.465 176.870 -0.175 0.000 1.212 328 L CA 1.142 55.856 54.840 -0.211 0.000 0.893 328 L CB 0.022 42.103 42.059 0.036 0.000 1.138 328 L HN 0.848 nan 8.230 nan 0.000 0.491 329 E N 3.174 123.239 120.200 -0.225 0.000 3.770 329 E HA 0.387 4.747 4.350 0.016 0.000 0.331 329 E C 0.314 176.872 176.600 -0.069 0.000 0.714 329 E CA 0.180 56.459 56.400 -0.202 0.000 1.547 329 E CB -0.584 28.844 29.700 -0.453 0.000 2.420 329 E HN 0.705 nan 8.360 nan 0.000 0.501 330 G N -0.644 108.137 108.800 -0.031 0.000 2.509 330 G HA2 0.459 4.429 3.960 0.016 0.000 0.269 330 G HA3 0.459 4.429 3.960 0.016 0.000 0.269 330 G C 0.061 175.009 174.900 0.080 0.000 1.416 330 G CA 0.233 45.394 45.100 0.102 0.000 1.052 330 G HN 0.555 nan 8.290 nan 0.000 0.542 331 G N -2.490 106.375 108.800 0.108 0.000 2.788 331 G HA2 0.324 4.293 3.960 0.016 0.000 0.686 331 G HA3 0.324 4.293 3.960 0.016 0.000 0.686 331 G C -0.180 174.867 174.900 0.245 0.000 1.147 331 G CA 0.759 45.888 45.100 0.048 0.000 0.755 331 G HN 2.054 nan 8.290 nan 0.000 0.634 332 H N -0.647 118.684 119.070 0.434 0.000 3.881 332 H HA 0.341 4.908 4.556 0.018 0.000 0.256 332 H C 0.533 175.944 175.328 0.138 0.000 1.069 332 H CA 0.392 56.574 56.048 0.225 0.000 1.145 332 H CB -0.019 29.825 29.762 0.138 0.000 1.445 332 H HN 0.666 nan 8.280 nan 0.000 0.700 333 D N 1.651 121.976 120.400 -0.125 0.000 2.382 333 D HA 0.030 4.679 4.640 0.016 0.000 0.259 333 D C 1.193 177.466 176.300 -0.046 0.000 1.224 333 D CA 0.005 53.890 54.000 -0.192 0.000 0.894 333 D CB 0.821 41.268 40.800 -0.588 0.000 1.127 333 D HN 0.343 nan 8.370 nan 0.000 0.487 334 L N 2.839 124.063 121.223 0.000 0.000 2.046 334 L HA -0.164 4.186 4.340 0.016 0.000 0.208 334 L C 2.332 179.195 176.870 -0.011 0.000 1.077 334 L CA 1.020 55.873 54.840 0.022 0.000 0.747 334 L CB -0.625 41.451 42.059 0.028 0.000 0.896 334 L HN 0.534 nan 8.230 nan 0.000 0.432 335 T N 0.021 114.552 114.554 -0.038 0.000 2.684 335 T HA -0.199 4.161 4.350 0.016 0.000 0.267 335 T C 2.009 176.666 174.700 -0.071 0.000 1.036 335 T CA 1.480 63.548 62.100 -0.053 0.000 1.148 335 T CB -0.244 68.591 68.868 -0.056 0.000 0.863 335 T HN 0.457 nan 8.240 nan 0.000 0.436 336 A N 1.849 124.623 122.820 -0.076 0.000 1.877 336 A HA -0.053 4.277 4.320 0.016 0.000 0.216 336 A C 2.340 179.868 177.584 -0.093 0.000 1.186 336 A CA 1.729 53.728 52.037 -0.064 0.000 0.620 336 A CB -0.819 18.171 19.000 -0.016 0.000 0.822 336 A HN 0.732 nan 8.150 nan 0.000 0.443 337 I N -2.926 117.633 120.570 -0.018 0.000 2.546 337 I HA -0.159 4.021 4.170 0.016 0.000 0.255 337 I C 2.195 178.238 176.117 -0.123 0.000 1.163 337 I CA 1.414 62.706 61.300 -0.013 0.000 1.457 337 I CB -0.773 37.352 38.000 0.207 0.000 1.092 337 I HN 0.247 nan 8.210 nan 0.000 0.434 338 C N 1.681 120.928 119.300 -0.088 0.000 2.466 338 C HA -0.076 4.394 4.460 0.016 0.000 0.278 338 C C 2.412 177.294 174.990 -0.180 0.000 1.288 338 C CA 0.878 59.831 59.018 -0.109 0.000 1.722 338 C CB -1.005 26.695 27.740 -0.066 0.000 2.017 338 C HN 0.552 nan 8.230 nan 0.000 0.488 339 D N 1.241 121.536 120.400 -0.176 0.000 2.116 339 D HA -0.116 4.533 4.640 0.016 0.000 0.193 339 D C 2.262 178.396 176.300 -0.276 0.000 0.998 339 D CA 1.919 55.808 54.000 -0.186 0.000 0.836 339 D CB -0.478 40.236 40.800 -0.143 0.000 0.951 339 D HN 0.505 nan 8.370 nan 0.000 0.449 340 A N 0.230 122.774 122.820 -0.460 0.000 1.897 340 A HA -0.099 4.231 4.320 0.016 0.000 0.215 340 A C 2.424 179.548 177.584 -0.767 0.000 1.181 340 A CA 1.647 53.214 52.037 -0.783 0.000 0.620 340 A CB -0.530 17.508 19.000 -1.604 0.000 0.821 340 A HN 0.149 nan 8.150 nan 0.000 0.443 341 S N -0.546 114.749 115.700 -0.676 0.000 2.370 341 S HA -0.201 4.279 4.470 0.016 0.000 0.226 341 S C 1.965 176.325 174.600 -0.400 0.000 1.033 341 S CA 1.484 59.422 58.200 -0.436 0.000 1.011 341 S CB -0.297 62.745 63.200 -0.262 0.000 0.852 341 S HN 0.735 nan 8.310 nan 0.000 0.457 342 E N 1.172 121.193 120.200 -0.298 0.000 2.051 342 E HA -0.173 4.187 4.350 0.016 0.000 0.192 342 E C 2.176 178.674 176.600 -0.171 0.000 0.991 342 E CA 1.070 57.337 56.400 -0.223 0.000 0.799 342 E CB -0.259 29.335 29.700 -0.176 0.000 0.748 342 E HN 0.474 nan 8.360 nan 0.000 0.449 343 A N 0.520 123.247 122.820 -0.154 0.000 1.902 343 A HA -0.206 4.124 4.320 0.016 0.000 0.217 343 A C 2.506 180.080 177.584 -0.016 0.000 1.181 343 A CA 1.524 53.516 52.037 -0.076 0.000 0.623 343 A CB -0.945 18.019 19.000 -0.060 0.000 0.818 343 A HN 0.530 nan 8.150 nan 0.000 0.443 344 C N -1.380 117.924 119.300 0.008 0.000 2.453 344 C HA -0.038 4.432 4.460 0.016 0.000 0.277 344 C C 2.757 177.795 174.990 0.080 0.000 1.262 344 C CA 1.030 60.144 59.018 0.159 0.000 1.718 344 C CB -1.174 26.811 27.740 0.409 0.000 2.031 344 C HN 0.455 nan 8.230 nan 0.000 0.480 345 V N 0.820 120.683 119.914 -0.086 0.000 2.427 345 V HA -0.171 3.959 4.120 0.016 0.000 0.248 345 V C 2.455 178.522 176.094 -0.045 0.000 1.051 345 V CA 2.211 64.460 62.300 -0.084 0.000 1.048 345 V CB -0.820 30.876 31.823 -0.213 0.000 0.666 345 V HN 0.551 nan 8.190 nan 0.000 0.456 346 S N 0.531 116.195 115.700 -0.060 0.000 2.370 346 S HA -0.225 4.255 4.470 0.016 0.000 0.226 346 S C 2.243 176.837 174.600 -0.010 0.000 1.033 346 S CA 1.577 59.752 58.200 -0.041 0.000 1.011 346 S CB -0.519 62.652 63.200 -0.048 0.000 0.852 346 S HN 0.665 nan 8.310 nan 0.000 0.457 347 A N 1.493 124.322 122.820 0.016 0.000 1.877 347 A HA -0.008 4.322 4.320 0.016 0.000 0.216 347 A C 2.130 179.739 177.584 0.042 0.000 1.186 347 A CA 1.210 53.269 52.037 0.035 0.000 0.620 347 A CB -0.801 18.241 19.000 0.070 0.000 0.822 347 A HN 0.451 nan 8.150 nan 0.000 0.443 348 L N -0.734 120.527 121.223 0.064 0.000 2.079 348 L HA -0.176 4.173 4.340 0.016 0.000 0.210 348 L C 2.305 179.184 176.870 0.014 0.000 1.081 348 L CA 0.985 55.860 54.840 0.059 0.000 0.752 348 L CB -0.510 41.607 42.059 0.096 0.000 0.896 348 L HN 0.344 nan 8.230 nan 0.000 0.433 349 L N -0.326 120.898 121.223 0.001 0.000 2.465 349 L HA 0.004 4.353 4.340 0.016 0.000 0.224 349 L C 1.497 178.359 176.870 -0.013 0.000 1.145 349 L CA 0.686 55.517 54.840 -0.016 0.000 0.834 349 L CB -0.530 41.514 42.059 -0.025 0.000 0.944 349 L HN 0.532 nan 8.230 nan 0.000 0.451 350 G N -0.389 108.408 108.800 -0.005 0.000 2.136 350 G HA2 -0.255 3.715 3.960 0.016 0.000 0.242 350 G HA3 -0.255 3.715 3.960 0.016 0.000 0.242 350 G C 0.048 174.945 174.900 -0.006 0.000 0.989 350 G CA -0.134 44.964 45.100 -0.003 0.000 0.682 350 G HN 0.338 nan 8.290 nan 0.000 0.522 351 N N 0.613 119.308 118.700 -0.010 0.000 2.482 351 N HA 0.325 5.075 4.740 0.016 0.000 0.260 351 N C 0.379 175.884 175.510 -0.010 0.000 1.236 351 N CA -0.163 52.880 53.050 -0.013 0.000 0.938 351 N CB 0.666 39.141 38.487 -0.021 0.000 1.128 351 N HN 0.562 nan 8.380 nan 0.000 0.448 352 E N 1.281 121.475 120.200 -0.009 0.000 2.351 352 E HA 0.056 4.416 4.350 0.016 0.000 0.266 352 E C -0.382 176.215 176.600 -0.005 0.000 1.031 352 E CA -0.269 56.127 56.400 -0.005 0.000 0.911 352 E CB 0.339 30.037 29.700 -0.004 0.000 0.986 352 E HN 0.330 nan 8.360 nan 0.000 0.446 353 L N 4.076 125.300 121.223 0.003 0.000 2.417 353 L HA 0.132 4.482 4.340 0.016 0.000 0.268 353 L C 0.627 177.502 176.870 0.009 0.000 1.158 353 L CA -0.336 54.509 54.840 0.009 0.000 0.819 353 L CB 0.611 42.687 42.059 0.029 0.000 1.112 353 L HN 0.508 nan 8.230 nan 0.000 0.458 354 D N 3.359 123.759 120.400 -0.001 0.000 2.450 354 D HA 0.102 4.752 4.640 0.016 0.000 0.247 354 D C -2.134 174.167 176.300 0.002 0.000 1.162 354 D CA -0.745 53.251 54.000 -0.007 0.000 0.879 354 D CB 0.976 41.764 40.800 -0.020 0.000 1.163 354 D HN 0.216 nan 8.370 nan 0.000 0.472 355 P HA 0.011 nan 4.420 nan 0.000 0.266 355 P C 0.064 177.350 177.300 -0.023 0.000 1.195 355 P CA -0.082 63.021 63.100 0.004 0.000 0.768 355 P CB 0.651 32.350 31.700 -0.002 0.000 0.838 356 L N 5.061 126.258 121.223 -0.043 0.000 2.456 356 L HA 0.149 4.499 4.340 0.016 0.000 0.272 356 L C -1.680 175.143 176.870 -0.079 0.000 1.189 356 L CA -1.622 53.162 54.840 -0.093 0.000 0.846 356 L CB -0.451 41.499 42.059 -0.182 0.000 1.111 356 L HN 0.281 nan 8.230 nan 0.000 0.475 357 P HA -0.057 nan 4.420 nan 0.000 0.265 357 P C 0.349 177.609 177.300 -0.066 0.000 1.187 357 P CA -0.054 63.008 63.100 -0.064 0.000 0.766 357 P CB 0.611 32.273 31.700 -0.064 0.000 0.820 358 E N 4.046 124.216 120.200 -0.050 0.000 2.114 358 E HA -0.294 4.066 4.350 0.016 0.000 0.199 358 E C 1.676 178.245 176.600 -0.052 0.000 1.008 358 E CA 1.958 58.331 56.400 -0.046 0.000 0.810 358 E CB -0.370 29.309 29.700 -0.034 0.000 0.739 358 E HN 0.397 nan 8.360 nan 0.000 0.456 359 K N -0.392 119.977 120.400 -0.052 0.000 2.032 359 K HA -0.151 4.178 4.320 0.016 0.000 0.209 359 K C 2.041 178.601 176.600 -0.066 0.000 1.048 359 K CA 1.689 57.944 56.287 -0.053 0.000 0.927 359 K CB -0.171 32.299 32.500 -0.050 0.000 0.712 359 K HN 0.129 nan 8.250 nan 0.000 0.441 360 V N 1.706 121.570 119.914 -0.083 0.000 2.295 360 V HA -0.245 3.885 4.120 0.016 0.000 0.246 360 V C 2.286 178.314 176.094 -0.111 0.000 1.049 360 V CA 1.586 63.823 62.300 -0.106 0.000 1.024 360 V CB -0.342 31.400 31.823 -0.136 0.000 0.648 360 V HN 0.335 nan 8.190 nan 0.000 0.447 361 L N -0.343 120.816 121.223 -0.107 0.000 2.127 361 L HA -0.193 4.156 4.340 0.016 0.000 0.211 361 L C 2.469 179.298 176.870 -0.068 0.000 1.089 361 L CA 1.310 56.092 54.840 -0.097 0.000 0.757 361 L CB -0.513 41.497 42.059 -0.081 0.000 0.899 361 L HN 0.384 nan 8.230 nan 0.000 0.434 362 Q N -0.485 119.280 119.800 -0.058 0.000 2.392 362 Q HA 0.018 4.368 4.340 0.016 0.000 0.203 362 Q C 0.618 176.592 176.000 -0.043 0.000 0.917 362 Q CA 0.192 55.969 55.803 -0.044 0.000 0.939 362 Q CB 0.393 29.109 28.738 -0.037 0.000 1.063 362 Q HN 0.510 nan 8.270 nan 0.000 0.516 363 Q N 1.334 121.102 119.800 -0.054 0.000 2.279 363 Q HA 0.157 4.507 4.340 0.016 0.000 0.256 363 Q C -0.641 175.331 176.000 -0.046 0.000 0.937 363 Q CA -0.184 55.588 55.803 -0.052 0.000 0.933 363 Q CB 0.708 29.407 28.738 -0.064 0.000 1.189 363 Q HN 0.062 nan 8.270 nan 0.000 0.417 364 R N 4.530 125.008 120.500 -0.036 0.000 2.491 364 R HA 0.228 4.578 4.340 0.016 0.000 0.283 364 R C -2.195 174.085 176.300 -0.034 0.000 1.072 364 R CA -1.580 54.502 56.100 -0.029 0.000 1.048 364 R CB 0.113 30.400 30.300 -0.022 0.000 0.983 364 R HN 0.496 nan 8.270 nan 0.000 0.450 365 P HA -0.040 nan 4.420 nan 0.000 0.268 365 P C -0.847 176.438 177.300 -0.026 0.000 1.205 365 P CA -0.345 62.737 63.100 -0.030 0.000 0.771 365 P CB 0.401 32.097 31.700 -0.007 0.000 0.858 366 N N 1.398 120.074 118.700 -0.040 0.000 2.381 366 N HA 0.053 4.803 4.740 0.016 0.000 0.241 366 N C 1.116 176.620 175.510 -0.010 0.000 1.279 366 N CA 0.229 53.260 53.050 -0.032 0.000 0.896 366 N CB -0.118 38.339 38.487 -0.050 0.000 1.118 366 N HN 0.338 nan 8.380 nan 0.000 0.438 367 A N 1.522 124.339 122.820 -0.004 0.000 1.908 367 A HA -0.256 4.074 4.320 0.016 0.000 0.218 367 A C 1.837 179.433 177.584 0.021 0.000 1.181 367 A CA 1.788 53.830 52.037 0.007 0.000 0.627 367 A CB -1.241 17.762 19.000 0.006 0.000 0.818 367 A HN 0.888 nan 8.150 nan 0.000 0.445 368 N N -0.108 118.607 118.700 0.024 0.000 2.166 368 N HA -0.050 4.700 4.740 0.016 0.000 0.186 368 N C 1.934 177.498 175.510 0.090 0.000 1.019 368 N CA 0.989 54.069 53.050 0.049 0.000 0.856 368 N CB -0.235 38.279 38.487 0.045 0.000 0.993 368 N HN 0.513 nan 8.380 nan 0.000 0.426 369 A N 0.713 123.587 122.820 0.089 0.000 1.898 369 A HA -0.064 4.266 4.320 0.016 0.000 0.216 369 A C 2.389 180.043 177.584 0.116 0.000 1.181 369 A CA 0.971 53.120 52.037 0.187 0.000 0.620 369 A CB -0.717 18.356 19.000 0.122 0.000 0.819 369 A HN 0.083 nan 8.150 nan 0.000 0.442 370 V N 0.182 120.130 119.914 0.057 0.000 2.287 370 V HA -0.307 3.823 4.120 0.016 0.000 0.248 370 V C 2.670 178.775 176.094 0.020 0.000 1.053 370 V CA 2.365 64.683 62.300 0.029 0.000 1.027 370 V CB -0.820 31.013 31.823 0.016 0.000 0.646 370 V HN 0.534 nan 8.190 nan 0.000 0.447 371 R N -0.137 120.379 120.500 0.026 0.000 2.083 371 R HA -0.158 4.192 4.340 0.016 0.000 0.237 371 R C 2.575 178.880 176.300 0.009 0.000 1.137 371 R CA 1.834 57.946 56.100 0.020 0.000 0.951 371 R CB -0.557 29.761 30.300 0.029 0.000 0.851 371 R HN 0.494 nan 8.270 nan 0.000 0.434 372 S N 0.908 116.618 115.700 0.017 0.000 2.356 372 S HA -0.152 4.327 4.470 0.016 0.000 0.223 372 S C 1.979 176.508 174.600 -0.119 0.000 1.032 372 S CA 1.398 59.573 58.200 -0.042 0.000 1.005 372 S CB -0.141 63.040 63.200 -0.032 0.000 0.867 372 S HN 0.252 nan 8.310 nan 0.000 0.449 373 M N 1.059 120.595 119.600 -0.107 0.000 2.117 373 M HA -0.146 4.344 4.480 0.016 0.000 0.262 373 M C 2.214 178.471 176.300 -0.072 0.000 1.065 373 M CA 1.437 56.666 55.300 -0.119 0.000 1.114 373 M CB -0.491 32.068 32.600 -0.068 0.000 1.361 373 M HN 0.335 nan 8.290 nan 0.000 0.408 374 E N -0.024 120.152 120.200 -0.039 0.000 2.150 374 E HA -0.189 4.171 4.350 0.016 0.000 0.193 374 E C 1.982 178.571 176.600 -0.019 0.000 0.985 374 E CA 0.868 57.255 56.400 -0.022 0.000 0.814 374 E CB -0.062 29.632 29.700 -0.010 0.000 0.752 374 E HN 0.392 nan 8.360 nan 0.000 0.466 375 K N 0.875 121.261 120.400 -0.024 0.000 2.026 375 K HA -0.143 4.187 4.320 0.016 0.000 0.208 375 K C 2.074 178.665 176.600 -0.014 0.000 1.048 375 K CA 1.111 57.388 56.287 -0.017 0.000 0.929 375 K CB 0.067 32.558 32.500 -0.015 0.000 0.713 375 K HN -0.036 nan 8.250 nan 0.000 0.439 376 V N 1.480 121.374 119.914 -0.033 0.000 2.343 376 V HA -0.274 3.856 4.120 0.016 0.000 0.247 376 V C 2.392 178.524 176.094 0.064 0.000 1.051 376 V CA 1.837 64.141 62.300 0.006 0.000 1.036 376 V CB -0.358 31.415 31.823 -0.084 0.000 0.654 376 V HN 0.394 nan 8.190 nan 0.000 0.451 377 M N -0.481 119.126 119.600 0.012 0.000 2.117 377 M HA -0.219 4.271 4.480 0.016 0.000 0.262 377 M C 2.298 178.625 176.300 0.045 0.000 1.065 377 M CA 2.049 57.366 55.300 0.029 0.000 1.114 377 M CB -0.516 32.080 32.600 -0.005 0.000 1.361 377 M HN 0.423 nan 8.290 nan 0.000 0.408 378 E N 1.139 121.349 120.200 0.016 0.000 2.058 378 E HA -0.226 4.134 4.350 0.016 0.000 0.194 378 E C 1.846 178.438 176.600 -0.013 0.000 0.997 378 E CA 1.522 57.921 56.400 -0.002 0.000 0.801 378 E CB -0.107 29.587 29.700 -0.010 0.000 0.746 378 E HN 0.485 nan 8.360 nan 0.000 0.450 379 I N 0.420 120.987 120.570 -0.005 0.000 2.179 379 I HA -0.272 3.907 4.170 0.016 0.000 0.242 379 I C 2.254 178.323 176.117 -0.079 0.000 1.088 379 I CA 1.182 62.450 61.300 -0.054 0.000 1.357 379 I CB -0.304 37.660 38.000 -0.061 0.000 1.051 379 I HN 0.255 nan 8.210 nan 0.000 0.409 380 H N -0.059 119.084 119.070 0.122 0.000 2.539 380 H HA 0.063 4.629 4.556 0.016 0.000 0.267 380 H C 2.354 177.803 175.328 0.203 0.000 0.982 380 H CA 1.000 57.218 56.048 0.285 0.000 1.146 380 H CB 0.227 30.163 29.762 0.291 0.000 1.382 380 H HN 0.378 nan 8.280 nan 0.000 0.577 381 S N 0.567 116.336 115.700 0.114 0.000 2.419 381 S HA -0.160 4.320 4.470 0.016 0.000 0.233 381 S C 1.990 176.535 174.600 -0.093 0.000 1.016 381 S CA 0.947 59.171 58.200 0.040 0.000 0.974 381 S CB -0.011 63.188 63.200 -0.002 0.000 0.786 381 S HN 0.316 nan 8.310 nan 0.000 0.492 382 K N 0.248 120.470 120.400 -0.296 0.000 2.209 382 K HA -0.091 4.239 4.320 0.016 0.000 0.204 382 K C 0.940 177.133 176.600 -0.679 0.000 1.048 382 K CA 1.411 57.341 56.287 -0.596 0.000 0.940 382 K CB -0.155 31.755 32.500 -0.984 0.000 0.729 382 K HN 0.673 nan 8.250 nan 0.000 0.451 383 Y N -2.560 117.653 120.300 -0.145 0.000 2.430 383 Y HA 0.189 4.749 4.550 0.016 0.000 0.248 383 Y C -0.329 175.139 175.900 -0.720 0.000 1.108 383 Y CA -0.970 56.857 58.100 -0.454 0.000 1.264 383 Y CB 0.571 38.686 38.460 -0.576 0.000 1.172 383 Y HN -0.028 nan 8.280 nan 0.000 0.520 384 W N 0.579 121.911 121.300 0.052 0.000 2.683 384 W HA 0.491 5.161 4.660 0.016 0.000 0.329 384 W C 0.754 177.274 176.519 0.003 0.000 1.037 384 W CA -0.995 56.364 57.345 0.023 0.000 1.232 384 W CB 1.073 30.543 29.460 0.017 0.000 1.390 384 W HN -0.259 nan 8.180 nan 0.000 0.465 385 R N 1.100 121.719 120.500 0.199 0.000 2.105 385 R HA -0.172 4.177 4.340 0.016 0.000 0.239 385 R C 1.993 178.362 176.300 0.116 0.000 1.135 385 R CA 2.082 58.251 56.100 0.114 0.000 0.967 385 R CB -0.691 29.663 30.300 0.091 0.000 0.861 385 R HN 0.738 nan 8.270 nan 0.000 0.442 386 C N -0.352 119.039 119.300 0.151 0.000 2.419 386 C HA 0.040 4.510 4.460 0.016 0.000 0.283 386 C C 2.003 177.034 174.990 0.069 0.000 1.373 386 C CA 0.211 59.284 59.018 0.092 0.000 1.781 386 C CB -1.018 26.764 27.740 0.070 0.000 1.886 386 C HN 0.350 nan 8.230 nan 0.000 0.520 387 L N 0.047 121.331 121.223 0.101 0.000 2.640 387 L HA 0.148 4.497 4.340 0.016 0.000 0.230 387 L C 2.497 179.397 176.870 0.049 0.000 1.123 387 L CA 0.406 55.288 54.840 0.071 0.000 0.900 387 L CB -0.448 41.672 42.059 0.102 0.000 1.146 387 L HN 0.399 nan 8.230 nan 0.000 0.484 388 Q N -0.199 119.629 119.800 0.046 0.000 2.396 388 Q HA 0.046 4.396 4.340 0.016 0.000 0.209 388 Q C 2.401 178.409 176.000 0.012 0.000 0.906 388 Q CA 0.513 56.327 55.803 0.019 0.000 0.927 388 Q CB 0.317 29.062 28.738 0.011 0.000 1.069 388 Q HN 0.491 nan 8.270 nan 0.000 0.523 389 R N 0.985 121.497 120.500 0.019 0.000 2.297 389 R HA 0.090 4.439 4.340 0.016 0.000 0.197 389 R C 0.936 177.241 176.300 0.009 0.000 0.943 389 R CA 1.249 57.357 56.100 0.014 0.000 1.038 389 R CB -0.357 29.954 30.300 0.018 0.000 0.957 389 R HN 0.336 nan 8.270 nan 0.000 0.484 390 T N -3.778 110.782 114.554 0.009 0.000 2.816 390 T HA 0.554 4.914 4.350 0.016 0.000 0.299 390 T C -0.252 174.450 174.700 0.003 0.000 1.230 390 T CA -0.002 62.101 62.100 0.006 0.000 1.007 390 T CB 1.636 70.508 68.868 0.007 0.000 1.289 390 T HN 0.281 nan 8.240 nan 0.000 0.508 391 T N -1.512 113.043 114.554 0.001 0.000 2.950 391 T HA 0.678 5.037 4.350 0.016 0.000 0.288 391 T C 0.325 175.024 174.700 -0.001 0.000 1.035 391 T CA -0.826 61.273 62.100 -0.001 0.000 1.028 391 T CB 1.456 70.323 68.868 -0.002 0.000 1.109 391 T HN 0.835 nan 8.240 nan 0.000 0.514 392 S N 0.666 116.364 115.700 -0.002 0.000 2.537 392 S HA 0.275 4.755 4.470 0.016 0.000 0.286 392 S C 0.947 175.546 174.600 -0.002 0.000 1.299 392 S CA 0.030 58.228 58.200 -0.003 0.000 1.067 392 S CB -0.335 62.862 63.200 -0.005 0.000 0.864 392 S HN 1.013 nan 8.310 nan 0.000 0.494 393 T N 2.036 116.589 114.554 -0.002 0.000 3.296 393 T HA 0.471 4.830 4.350 0.016 0.000 0.285 393 T C 1.220 175.920 174.700 0.000 0.000 1.014 393 T CA 0.040 62.140 62.100 -0.000 0.000 0.920 393 T CB 0.193 69.062 68.868 0.001 0.000 1.143 393 T HN 0.630 nan 8.240 nan 0.000 0.522 394 A N 1.303 124.123 122.820 -0.001 0.000 2.070 394 A HA 0.289 4.618 4.320 0.016 0.000 0.220 394 A C 2.294 179.880 177.584 0.003 0.000 1.159 394 A CA 1.281 53.318 52.037 0.001 0.000 0.656 394 A CB -1.062 17.936 19.000 -0.003 0.000 0.800 394 A HN 0.660 nan 8.150 nan 0.000 0.453 395 G N -1.054 107.746 108.800 0.001 0.000 2.985 395 G HA2 0.135 4.104 3.960 0.016 0.000 0.209 395 G HA3 0.135 4.104 3.960 0.016 0.000 0.209 395 G C 0.818 175.715 174.900 -0.005 0.000 1.165 395 G CA -0.410 44.689 45.100 -0.001 0.000 0.776 395 G HN 0.471 nan 8.290 nan 0.000 0.541 396 R N 0.996 121.493 120.500 -0.004 0.000 2.490 396 R HA 0.383 4.732 4.340 0.016 0.000 0.278 396 R C 0.833 177.126 176.300 -0.011 0.000 1.069 396 R CA -0.102 55.994 56.100 -0.007 0.000 1.080 396 R CB 1.005 31.303 30.300 -0.003 0.000 1.030 396 R HN 0.287 nan 8.270 nan 0.000 0.491 397 S N 1.779 117.469 115.700 -0.017 0.000 2.606 397 S HA 0.051 4.531 4.470 0.016 0.000 0.257 397 S C 1.498 176.085 174.600 -0.022 0.000 1.327 397 S CA -0.631 57.554 58.200 -0.026 0.000 0.984 397 S CB 0.499 63.680 63.200 -0.031 0.000 0.941 397 S HN 0.586 nan 8.310 nan 0.000 0.576 398 L N 0.366 121.568 121.223 -0.035 0.000 2.046 398 L HA -0.099 4.251 4.340 0.016 0.000 0.208 398 L C 2.479 179.341 176.870 -0.013 0.000 1.077 398 L CA 1.441 56.265 54.840 -0.027 0.000 0.747 398 L CB -0.586 41.438 42.059 -0.059 0.000 0.896 398 L HN 0.711 nan 8.230 nan 0.000 0.432 399 I N -0.427 120.131 120.570 -0.020 0.000 2.252 399 I HA -0.275 3.905 4.170 0.016 0.000 0.245 399 I C 2.432 178.546 176.117 -0.006 0.000 1.102 399 I CA 1.257 62.550 61.300 -0.011 0.000 1.385 399 I CB -0.222 37.768 38.000 -0.017 0.000 1.064 399 I HN 0.268 nan 8.210 nan 0.000 0.414 400 E N 0.881 121.075 120.200 -0.009 0.000 2.077 400 E HA -0.237 4.123 4.350 0.016 0.000 0.193 400 E C 2.355 178.955 176.600 -0.000 0.000 0.989 400 E CA 1.328 57.725 56.400 -0.005 0.000 0.800 400 E CB -0.226 29.470 29.700 -0.008 0.000 0.746 400 E HN 0.524 nan 8.360 nan 0.000 0.452 401 A N 1.317 124.138 122.820 0.001 0.000 1.908 401 A HA -0.298 4.032 4.320 0.016 0.000 0.218 401 A C 2.144 179.735 177.584 0.012 0.000 1.181 401 A CA 1.782 53.824 52.037 0.008 0.000 0.627 401 A CB -0.560 18.447 19.000 0.012 0.000 0.818 401 A HN 0.251 nan 8.150 nan 0.000 0.445 402 Q N -0.848 118.959 119.800 0.013 0.000 2.050 402 Q HA -0.162 4.187 4.340 0.016 0.000 0.202 402 Q C 2.100 178.107 176.000 0.012 0.000 0.980 402 Q CA 2.169 57.982 55.803 0.016 0.000 0.840 402 Q CB -0.336 28.413 28.738 0.018 0.000 0.898 402 Q HN 0.598 nan 8.270 nan 0.000 0.424 403 T N 0.474 115.033 114.554 0.007 0.000 2.652 403 T HA -0.152 4.208 4.350 0.016 0.000 0.267 403 T C 0.954 175.657 174.700 0.005 0.000 1.039 403 T CA 1.101 63.204 62.100 0.005 0.000 1.153 403 T CB -0.359 68.510 68.868 0.002 0.000 0.863 403 T HN 0.345 nan 8.240 nan 0.000 0.428 404 C N 2.791 122.094 119.300 0.005 0.000 2.573 404 C HA 0.638 5.108 4.460 0.016 0.000 0.369 404 C C 0.869 175.864 174.990 0.007 0.000 1.205 404 C CA 0.135 59.156 59.018 0.005 0.000 1.535 404 C CB -2.397 25.346 27.740 0.004 0.000 2.159 404 C HN 0.820 nan 8.230 nan 0.000 0.558 405 E N 0.000 120.204 120.200 0.007 0.000 2.725 405 E HA 0.000 4.360 4.350 0.016 0.000 0.291 405 E CA 0.000 56.405 56.400 0.009 0.000 0.976 405 E CB 0.000 nan 29.700 nan 0.000 0.812 405 E HN 0.000 nan 8.360 nan 0.000 0.440