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 2j4k_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNIILKISGK FFDEDNVDNL IVLRQSIKEL ADNGFRVGIV TGGGSTARRY DATA SEQUENCE IKLAREIGIG EAYLDLLGIW ASRLNAYLVM FSLQDLAYMH VPQSLEEFIQ DATA SEQUENCE DWSHGKVVVT GGFQPGQSTA AVAALVAEAS SSKTLVVATN VDGVYEKDPR DATA SEQUENCE IYADVKLIPH LTTQDLRKIL EGSQSVQAGT YELLDPLAIK IVERSKIRVI DATA SEQUENCE VMNYRKLNRI IDILKGEEVS SIIEPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.048 176.300 -0.421 0.000 1.140 1 M CA 0.000 54.850 55.300 -0.749 0.000 0.988 1 M CB 0.000 32.413 32.600 -0.311 0.000 1.302 2 N N 1.689 120.311 118.700 -0.130 0.000 2.426 2 N HA 0.686 5.467 4.740 0.068 0.000 0.275 2 N C -1.007 174.547 175.510 0.072 0.000 1.019 2 N CA -0.007 53.095 53.050 0.087 0.000 0.941 2 N CB 2.080 40.679 38.487 0.187 0.000 1.123 2 N HN 0.406 nan 8.380 nan 0.000 0.486 3 I N 1.964 122.625 120.570 0.153 0.000 2.769 3 I HA 0.470 4.680 4.170 0.068 0.000 0.298 3 I C -1.424 174.748 176.117 0.092 0.000 1.128 3 I CA -0.811 60.561 61.300 0.120 0.000 1.031 3 I CB 1.578 39.694 38.000 0.193 0.000 1.235 3 I HN 0.201 nan 8.210 nan 0.000 0.423 4 I N 7.367 127.947 120.570 0.017 0.000 2.474 4 I HA 0.406 4.617 4.170 0.068 0.000 0.294 4 I C -0.715 175.392 176.117 -0.017 0.000 1.005 4 I CA -0.710 60.575 61.300 -0.026 0.000 1.113 4 I CB 1.735 39.663 38.000 -0.121 0.000 1.289 4 I HN 0.490 nan 8.210 nan 0.000 0.436 5 L N 5.951 127.166 121.223 -0.014 0.000 2.325 5 L HA 0.423 4.803 4.340 0.068 0.000 0.281 5 L C -0.554 176.278 176.870 -0.063 0.000 1.004 5 L CA -0.847 53.976 54.840 -0.028 0.000 0.823 5 L CB 1.538 43.589 42.059 -0.013 0.000 1.236 5 L HN 0.532 nan 8.230 nan 0.000 0.415 6 K N 6.065 126.422 120.400 -0.071 0.000 2.263 6 K HA 0.420 4.780 4.320 0.068 0.000 0.272 6 K C -1.050 175.507 176.600 -0.072 0.000 1.033 6 K CA -0.392 55.845 56.287 -0.084 0.000 0.884 6 K CB 0.716 33.163 32.500 -0.089 0.000 1.107 6 K HN 0.392 nan 8.250 nan 0.000 0.460 7 I N 3.634 124.153 120.570 -0.084 0.000 2.304 7 I HA 0.155 4.366 4.170 0.068 0.000 0.291 7 I C 0.434 176.558 176.117 0.012 0.000 1.018 7 I CA -0.330 60.894 61.300 -0.127 0.000 1.260 7 I CB 0.596 38.424 38.000 -0.288 0.000 1.390 7 I HN 0.749 nan 8.210 nan 0.000 0.475 8 S N 4.328 120.063 115.700 0.058 0.000 2.559 8 S HA 0.106 4.617 4.470 0.068 0.000 0.282 8 S C 1.593 176.324 174.600 0.218 0.000 1.336 8 S CA 0.373 58.658 58.200 0.142 0.000 1.037 8 S CB 0.869 64.212 63.200 0.238 0.000 0.853 8 S HN 0.867 nan 8.310 nan 0.000 0.523 9 G N 3.176 112.113 108.800 0.228 0.000 2.448 9 G HA2 -0.148 3.853 3.960 0.068 0.000 0.219 9 G HA3 -0.148 3.853 3.960 0.068 0.000 0.219 9 G C 1.358 176.449 174.900 0.319 0.000 1.127 9 G CA 0.567 45.855 45.100 0.313 0.000 0.766 9 G HN 0.820 nan 8.290 nan 0.000 0.552 10 K N -0.424 120.126 120.400 0.250 0.000 2.103 10 K HA -0.130 4.231 4.320 0.068 0.000 0.207 10 K C 2.059 178.720 176.600 0.101 0.000 1.048 10 K CA 1.161 57.582 56.287 0.224 0.000 0.930 10 K CB -0.362 32.326 32.500 0.312 0.000 0.716 10 K HN 0.344 nan 8.250 nan 0.000 0.444 11 F N 1.001 120.748 119.950 -0.339 0.000 2.147 11 F HA -0.244 4.324 4.527 0.067 0.000 0.301 11 F C 1.395 176.802 175.800 -0.655 0.000 1.084 11 F CA 1.583 59.021 58.000 -0.937 0.000 1.268 11 F CB -0.175 38.059 39.000 -1.277 0.000 1.009 11 F HN -0.080 nan 8.300 nan 0.000 0.486 12 F N -0.156 119.784 119.950 -0.016 0.000 2.797 12 F HA 0.054 4.623 4.527 0.070 0.000 0.302 12 F C 1.531 177.300 175.800 -0.051 0.000 1.130 12 F CA 0.190 58.160 58.000 -0.050 0.000 1.387 12 F CB -0.343 38.690 39.000 0.055 0.000 1.107 12 F HN -0.060 nan 8.300 nan 0.000 0.577 13 D N -0.160 120.284 120.400 0.074 0.000 2.360 13 D HA 0.035 4.716 4.640 0.068 0.000 0.210 13 D C 0.498 176.805 176.300 0.012 0.000 1.047 13 D CA 0.289 54.331 54.000 0.069 0.000 0.854 13 D CB 0.120 40.978 40.800 0.098 0.000 0.936 13 D HN 0.344 nan 8.370 nan 0.000 0.514 14 E N 0.940 121.102 120.200 -0.063 0.000 2.314 14 E HA 0.055 4.446 4.350 0.068 0.000 0.262 14 E C 0.650 177.206 176.600 -0.074 0.000 1.093 14 E CA -0.541 55.819 56.400 -0.066 0.000 0.908 14 E CB 1.175 30.816 29.700 -0.099 0.000 1.091 14 E HN -0.131 nan 8.360 nan 0.000 0.425 15 D N 0.949 121.321 120.400 -0.046 0.000 2.218 15 D HA -0.186 4.494 4.640 0.068 0.000 0.194 15 D C 0.416 176.684 176.300 -0.054 0.000 1.007 15 D CA 1.559 55.538 54.000 -0.036 0.000 0.879 15 D CB -0.114 40.672 40.800 -0.024 0.000 0.918 15 D HN 0.486 nan 8.370 nan 0.000 0.449 16 N N -1.640 116.999 118.700 -0.102 0.000 2.972 16 N HA 0.195 4.976 4.740 0.068 0.000 0.262 16 N C -0.212 175.150 175.510 -0.247 0.000 1.478 16 N CA -0.520 52.459 53.050 -0.119 0.000 0.841 16 N CB 2.135 40.575 38.487 -0.078 0.000 1.512 16 N HN -0.082 nan 8.380 nan 0.000 0.548 17 V N -3.605 116.180 119.914 -0.216 0.000 2.991 17 V HA 0.331 4.492 4.120 0.068 0.000 0.355 17 V C 0.044 176.056 176.094 -0.137 0.000 1.384 17 V CA -0.180 61.913 62.300 -0.344 0.000 1.171 17 V CB -0.214 31.483 31.823 -0.209 0.000 1.190 17 V HN 0.443 nan 8.190 nan 0.000 0.540 18 D N 2.021 122.367 120.400 -0.090 0.000 2.239 18 D HA -0.190 4.491 4.640 0.068 0.000 0.202 18 D C 1.844 178.161 176.300 0.028 0.000 0.993 18 D CA 1.829 55.820 54.000 -0.014 0.000 0.874 18 D CB -0.213 40.579 40.800 -0.014 0.000 0.922 18 D HN 0.575 nan 8.370 nan 0.000 0.464 19 N N 0.192 118.905 118.700 0.022 0.000 2.348 19 N HA -0.139 4.642 4.740 0.068 0.000 0.185 19 N C 1.788 177.426 175.510 0.213 0.000 1.019 19 N CA 0.509 53.651 53.050 0.154 0.000 0.880 19 N CB -0.104 38.560 38.487 0.295 0.000 0.965 19 N HN 0.340 nan 8.380 nan 0.000 0.437 20 L N 0.860 122.209 121.223 0.210 0.000 2.093 20 L HA -0.050 4.331 4.340 0.068 0.000 0.208 20 L C 2.154 179.094 176.870 0.116 0.000 1.085 20 L CA 0.745 55.697 54.840 0.186 0.000 0.755 20 L CB -0.330 41.844 42.059 0.192 0.000 0.904 20 L HN 0.073 nan 8.230 nan 0.000 0.435 21 I N -1.070 119.555 120.570 0.092 0.000 2.394 21 I HA -0.212 3.999 4.170 0.068 0.000 0.251 21 I C 2.311 178.467 176.117 0.065 0.000 1.136 21 I CA 0.731 62.073 61.300 0.070 0.000 1.425 21 I CB -0.367 37.666 38.000 0.055 0.000 1.079 21 I HN 0.022 nan 8.210 nan 0.000 0.425 22 V N 0.680 120.638 119.914 0.073 0.000 2.255 22 V HA -0.236 3.925 4.120 0.068 0.000 0.243 22 V C 2.406 178.536 176.094 0.060 0.000 1.038 22 V CA 1.432 63.771 62.300 0.065 0.000 1.008 22 V CB -0.751 31.118 31.823 0.077 0.000 0.645 22 V HN 0.328 nan 8.190 nan 0.000 0.449 23 L N 0.798 122.063 121.223 0.070 0.000 2.089 23 L HA -0.222 4.159 4.340 0.068 0.000 0.213 23 L C 2.576 179.476 176.870 0.050 0.000 1.079 23 L CA 2.307 57.175 54.840 0.047 0.000 0.758 23 L CB -0.879 41.196 42.059 0.027 0.000 0.891 23 L HN 0.301 nan 8.230 nan 0.000 0.433 24 R N -0.933 119.604 120.500 0.062 0.000 2.083 24 R HA -0.245 4.135 4.340 0.068 0.000 0.237 24 R C 2.439 178.769 176.300 0.050 0.000 1.137 24 R CA 2.183 58.320 56.100 0.061 0.000 0.951 24 R CB -0.353 29.986 30.300 0.067 0.000 0.851 24 R HN 0.617 nan 8.270 nan 0.000 0.434 25 Q N -0.455 119.371 119.800 0.044 0.000 2.137 25 Q HA -0.053 4.327 4.340 0.068 0.000 0.198 25 Q C 1.926 177.943 176.000 0.028 0.000 0.960 25 Q CA 1.561 57.385 55.803 0.034 0.000 0.847 25 Q CB 0.237 28.993 28.738 0.030 0.000 0.915 25 Q HN 0.342 nan 8.270 nan 0.000 0.448 26 S N 0.681 116.399 115.700 0.029 0.000 2.359 26 S HA -0.169 4.342 4.470 0.068 0.000 0.224 26 S C 1.812 176.426 174.600 0.024 0.000 1.035 26 S CA 1.223 59.435 58.200 0.019 0.000 1.018 26 S CB -0.244 62.969 63.200 0.021 0.000 0.876 26 S HN 0.379 nan 8.310 nan 0.000 0.448 27 I N 1.454 122.048 120.570 0.040 0.000 2.226 27 I HA -0.199 4.011 4.170 0.068 0.000 0.245 27 I C 2.363 178.511 176.117 0.053 0.000 1.100 27 I CA 1.119 62.453 61.300 0.056 0.000 1.374 27 I CB -0.286 37.754 38.000 0.066 0.000 1.057 27 I HN 0.236 nan 8.210 nan 0.000 0.413 28 K N 0.502 120.928 120.400 0.043 0.000 2.057 28 K HA -0.165 4.196 4.320 0.068 0.000 0.207 28 K C 1.904 178.521 176.600 0.028 0.000 1.049 28 K CA 1.098 57.407 56.287 0.038 0.000 0.931 28 K CB -0.240 32.279 32.500 0.032 0.000 0.714 28 K HN 0.352 nan 8.250 nan 0.000 0.440 29 E N 1.351 121.560 120.200 0.016 0.000 2.002 29 E HA -0.207 4.184 4.350 0.068 0.000 0.205 29 E C 2.256 178.846 176.600 -0.016 0.000 1.020 29 E CA 1.251 57.647 56.400 -0.007 0.000 0.856 29 E CB -0.564 29.124 29.700 -0.020 0.000 0.788 29 E HN 0.209 nan 8.360 nan 0.000 0.477 30 L N 0.789 121.999 121.223 -0.022 0.000 2.064 30 L HA -0.312 4.069 4.340 0.068 0.000 0.216 30 L C 2.629 179.551 176.870 0.088 0.000 1.077 30 L CA 1.536 56.362 54.840 -0.022 0.000 0.766 30 L CB -0.670 41.418 42.059 0.048 0.000 0.890 30 L HN 0.169 nan 8.230 nan 0.000 0.435 31 A N 0.080 122.953 122.820 0.088 0.000 1.841 31 A HA -0.269 4.092 4.320 0.068 0.000 0.216 31 A C 1.967 179.604 177.584 0.090 0.000 1.199 31 A CA 2.160 54.256 52.037 0.098 0.000 0.621 31 A CB -0.775 18.265 19.000 0.066 0.000 0.835 31 A HN 0.457 nan 8.150 nan 0.000 0.445 32 D N 0.422 120.855 120.400 0.055 0.000 2.221 32 D HA -0.128 4.553 4.640 0.068 0.000 0.204 32 D C 0.746 177.081 176.300 0.059 0.000 0.982 32 D CA 1.075 55.102 54.000 0.045 0.000 0.857 32 D CB -0.471 40.344 40.800 0.024 0.000 0.934 32 D HN 0.452 nan 8.370 nan 0.000 0.475 33 N N 0.204 118.940 118.700 0.060 0.000 2.449 33 N HA 0.063 4.844 4.740 0.068 0.000 0.191 33 N C 1.173 176.863 175.510 0.300 0.000 1.161 33 N CA 0.633 53.725 53.050 0.070 0.000 0.863 33 N CB 0.796 39.199 38.487 -0.141 0.000 0.980 33 N HN 0.201 nan 8.380 nan 0.000 0.458 34 G N 0.691 109.656 108.800 0.275 0.000 2.182 34 G HA2 -0.262 3.739 3.960 0.068 0.000 0.248 34 G HA3 -0.262 3.739 3.960 0.068 0.000 0.248 34 G C -0.579 174.525 174.900 0.339 0.000 1.042 34 G CA -0.303 44.956 45.100 0.264 0.000 0.775 34 G HN 0.221 nan 8.290 nan 0.000 0.501 35 F N 0.534 120.504 119.950 0.033 0.000 2.449 35 F HA 0.591 5.158 4.527 0.068 0.000 0.342 35 F C 0.899 176.740 175.800 0.068 0.000 1.127 35 F CA -1.291 56.742 58.000 0.055 0.000 0.975 35 F CB 1.383 40.415 39.000 0.054 0.000 1.146 35 F HN -0.012 nan 8.300 nan 0.000 0.444 36 R N 2.078 122.679 120.500 0.169 0.000 2.410 36 R HA 0.722 5.103 4.340 0.068 0.000 0.288 36 R C -1.142 175.354 176.300 0.325 0.000 1.051 36 R CA -0.741 55.461 56.100 0.170 0.000 1.021 36 R CB 1.814 32.159 30.300 0.075 0.000 1.032 36 R HN 0.376 nan 8.270 nan 0.000 0.481 37 V N 1.319 121.426 119.914 0.322 0.000 2.604 37 V HA 0.564 4.725 4.120 0.068 0.000 0.305 37 V C 0.265 176.640 176.094 0.468 0.000 1.043 37 V CA -0.798 61.709 62.300 0.345 0.000 0.888 37 V CB 2.109 34.061 31.823 0.215 0.000 0.995 37 V HN 0.962 nan 8.190 nan 0.000 0.429 38 G N 3.718 112.752 108.800 0.391 0.000 2.452 38 G HA2 0.816 4.817 3.960 0.068 0.000 0.324 38 G HA3 0.816 4.817 3.960 0.068 0.000 0.324 38 G C -1.198 173.796 174.900 0.158 0.000 1.214 38 G CA -0.554 44.769 45.100 0.371 0.000 0.947 38 G HN 0.581 nan 8.290 nan 0.000 0.478 39 I N 0.885 121.533 120.570 0.130 0.000 2.545 39 I HA 0.438 4.649 4.170 0.068 0.000 0.292 39 I C -0.755 175.338 176.117 -0.040 0.000 1.040 39 I CA -1.119 60.198 61.300 0.028 0.000 1.068 39 I CB 2.583 40.605 38.000 0.036 0.000 1.251 39 I HN 0.088 nan 8.210 nan 0.000 0.424 40 V N 3.418 123.274 119.914 -0.097 0.000 2.531 40 V HA 0.468 4.629 4.120 0.068 0.000 0.301 40 V C -0.019 176.004 176.094 -0.118 0.000 1.034 40 V CA -0.538 61.665 62.300 -0.161 0.000 0.865 40 V CB 2.094 33.775 31.823 -0.235 0.000 0.995 40 V HN 0.875 nan 8.190 nan 0.000 0.424 41 T N 1.493 115.968 114.554 -0.132 0.000 2.859 41 T HA 0.772 5.162 4.350 0.068 0.000 0.281 41 T C 0.378 175.005 174.700 -0.122 0.000 1.005 41 T CA -0.246 61.811 62.100 -0.072 0.000 1.025 41 T CB 1.805 70.571 68.868 -0.169 0.000 0.977 41 T HN 0.874 nan 8.240 nan 0.000 0.458 42 G N 0.318 109.107 108.800 -0.018 0.000 2.557 42 G HA2 0.508 4.509 3.960 0.068 0.000 0.292 42 G HA3 0.508 4.509 3.960 0.068 0.000 0.292 42 G C 0.911 175.765 174.900 -0.077 0.000 1.237 42 G CA -0.531 44.545 45.100 -0.040 0.000 0.978 42 G HN 1.004 nan 8.290 nan 0.000 0.498 43 G N -1.371 107.403 108.800 -0.043 0.000 2.492 43 G HA2 0.424 4.425 3.960 0.068 0.000 0.214 43 G HA3 0.424 4.425 3.960 0.068 0.000 0.214 43 G C 1.199 176.115 174.900 0.027 0.000 1.147 43 G CA 0.996 46.072 45.100 -0.040 0.000 0.809 43 G HN 1.880 nan 8.290 nan 0.000 0.533 44 G N 0.086 108.941 108.800 0.091 0.000 2.633 44 G HA2 -0.202 3.799 3.960 0.068 0.000 0.263 44 G HA3 -0.202 3.799 3.960 0.068 0.000 0.263 44 G C 1.510 176.481 174.900 0.120 0.000 1.310 44 G CA 1.343 46.527 45.100 0.140 0.000 0.914 44 G HN 1.362 nan 8.290 nan 0.000 0.569 45 S N -1.754 114.022 115.700 0.127 0.000 2.387 45 S HA -0.182 4.329 4.470 0.068 0.000 0.230 45 S C 2.239 176.916 174.600 0.128 0.000 1.035 45 S CA 2.819 61.088 58.200 0.114 0.000 1.014 45 S CB -0.929 62.333 63.200 0.103 0.000 0.836 45 S HN 1.288 nan 8.310 nan 0.000 0.466 46 T N 2.488 117.122 114.554 0.135 0.000 2.759 46 T HA 0.062 4.453 4.350 0.068 0.000 0.269 46 T C 2.183 177.018 174.700 0.226 0.000 1.042 46 T CA 1.422 63.633 62.100 0.185 0.000 1.140 46 T CB -0.770 68.165 68.868 0.113 0.000 0.864 46 T HN 0.676 nan 8.240 nan 0.000 0.455 47 A N 1.657 124.558 122.820 0.136 0.000 1.872 47 A HA -0.020 4.340 4.320 0.068 0.000 0.214 47 A C 2.381 180.057 177.584 0.154 0.000 1.187 47 A CA 1.027 53.142 52.037 0.129 0.000 0.614 47 A CB -0.419 18.621 19.000 0.066 0.000 0.826 47 A HN 0.362 nan 8.150 nan 0.000 0.442 48 R N -0.979 119.596 120.500 0.126 0.000 2.120 48 R HA -0.082 4.299 4.340 0.068 0.000 0.234 48 R C 2.459 178.821 176.300 0.103 0.000 1.123 48 R CA 1.177 57.341 56.100 0.107 0.000 0.975 48 R CB -0.270 30.086 30.300 0.092 0.000 0.866 48 R HN 0.409 nan 8.270 nan 0.000 0.446 49 R N 0.199 120.772 120.500 0.120 0.000 2.073 49 R HA -0.128 4.253 4.340 0.068 0.000 0.229 49 R C 1.586 177.895 176.300 0.014 0.000 1.120 49 R CA 1.580 57.716 56.100 0.061 0.000 0.967 49 R CB -0.214 30.123 30.300 0.062 0.000 0.862 49 R HN 0.244 nan 8.270 nan 0.000 0.436 50 Y N 0.430 120.758 120.300 0.046 0.000 2.286 50 Y HA 0.005 4.595 4.550 0.066 0.000 0.293 50 Y C 2.267 178.200 175.900 0.054 0.000 1.124 50 Y CA 0.962 59.091 58.100 0.050 0.000 1.178 50 Y CB -0.109 38.387 38.460 0.061 0.000 1.010 50 Y HN -0.026 nan 8.280 nan 0.000 0.536 51 I N 0.007 120.697 120.570 0.200 0.000 2.286 51 I HA -0.323 3.888 4.170 0.068 0.000 0.248 51 I C 2.492 178.663 176.117 0.089 0.000 1.115 51 I CA 1.499 62.881 61.300 0.136 0.000 1.392 51 I CB -0.261 37.807 38.000 0.113 0.000 1.065 51 I HN 0.137 nan 8.210 nan 0.000 0.418 52 K N 0.922 121.361 120.400 0.065 0.000 2.057 52 K HA -0.218 4.143 4.320 0.068 0.000 0.206 52 K C 2.219 178.829 176.600 0.016 0.000 1.050 52 K CA 1.284 57.593 56.287 0.036 0.000 0.935 52 K CB -0.064 32.450 32.500 0.024 0.000 0.715 52 K HN 0.096 nan 8.250 nan 0.000 0.439 53 L N 1.182 122.399 121.223 -0.009 0.000 2.017 53 L HA -0.069 4.311 4.340 0.068 0.000 0.208 53 L C 2.203 179.075 176.870 0.002 0.000 1.073 53 L CA 2.148 56.967 54.840 -0.035 0.000 0.745 53 L CB -0.827 41.162 42.059 -0.117 0.000 0.894 53 L HN 0.224 nan 8.230 nan 0.000 0.432 54 A N -0.611 122.233 122.820 0.040 0.000 1.972 54 A HA -0.220 4.141 4.320 0.068 0.000 0.219 54 A C 2.538 180.154 177.584 0.053 0.000 1.169 54 A CA 1.645 53.719 52.037 0.062 0.000 0.635 54 A CB -0.626 18.441 19.000 0.111 0.000 0.810 54 A HN 0.520 nan 8.150 nan 0.000 0.446 55 R N -0.105 120.426 120.500 0.051 0.000 2.090 55 R HA -0.073 4.307 4.340 0.068 0.000 0.228 55 R C 1.655 177.972 176.300 0.029 0.000 1.110 55 R CA 1.350 57.477 56.100 0.045 0.000 0.973 55 R CB -0.204 30.124 30.300 0.045 0.000 0.869 55 R HN 0.614 nan 8.270 nan 0.000 0.440 56 E N 0.484 120.696 120.200 0.019 0.000 2.409 56 E HA -0.126 4.264 4.350 0.068 0.000 0.198 56 E C 1.376 177.981 176.600 0.008 0.000 1.024 56 E CA 0.986 57.392 56.400 0.010 0.000 0.861 56 E CB 0.089 29.790 29.700 0.001 0.000 0.788 56 E HN 0.593 nan 8.360 nan 0.000 0.521 57 I N -4.872 115.704 120.570 0.011 0.000 3.974 57 I HA 0.424 4.635 4.170 0.068 0.000 0.334 57 I C 1.115 177.237 176.117 0.009 0.000 1.437 57 I CA 0.237 61.541 61.300 0.006 0.000 1.113 57 I CB 0.678 38.679 38.000 0.002 0.000 1.063 57 I HN 0.031 nan 8.210 nan 0.000 0.400 58 G N 1.831 110.642 108.800 0.018 0.000 2.195 58 G HA2 -0.194 3.807 3.960 0.068 0.000 0.246 58 G HA3 -0.194 3.807 3.960 0.068 0.000 0.246 58 G C 0.208 175.126 174.900 0.030 0.000 0.984 58 G CA -0.093 45.019 45.100 0.021 0.000 0.633 58 G HN 0.285 nan 8.290 nan 0.000 0.525 59 I N 2.242 122.834 120.570 0.036 0.000 2.845 59 I HA 0.254 4.464 4.170 0.068 0.000 0.296 59 I C 1.687 177.870 176.117 0.108 0.000 1.216 59 I CA 0.653 61.988 61.300 0.057 0.000 1.438 59 I CB -0.461 37.587 38.000 0.081 0.000 1.342 59 I HN 0.243 nan 8.210 nan 0.000 0.577 60 G N 4.076 112.980 108.800 0.173 0.000 2.569 60 G HA2 0.098 4.099 3.960 0.068 0.000 0.249 60 G HA3 0.098 4.099 3.960 0.068 0.000 0.249 60 G C 0.845 175.863 174.900 0.196 0.000 1.216 60 G CA -0.269 44.953 45.100 0.203 0.000 0.845 60 G HN 0.764 nan 8.290 nan 0.000 0.568 61 E N 1.012 121.281 120.200 0.113 0.000 2.097 61 E HA -0.180 4.210 4.350 0.068 0.000 0.196 61 E C 2.668 179.287 176.600 0.031 0.000 1.000 61 E CA 2.047 58.489 56.400 0.069 0.000 0.804 61 E CB -0.299 29.425 29.700 0.040 0.000 0.740 61 E HN 0.519 nan 8.360 nan 0.000 0.454 62 A N -0.541 122.261 122.820 -0.030 0.000 1.908 62 A HA -0.205 4.156 4.320 0.068 0.000 0.218 62 A C 2.015 179.458 177.584 -0.234 0.000 1.181 62 A CA 1.772 53.693 52.037 -0.193 0.000 0.627 62 A CB -0.987 17.787 19.000 -0.378 0.000 0.818 62 A HN 0.456 nan 8.150 nan 0.000 0.445 63 Y N -0.101 120.232 120.300 0.054 0.000 2.373 63 Y HA 0.030 4.592 4.550 0.020 0.000 0.293 63 Y C 2.112 178.061 175.900 0.082 0.000 1.129 63 Y CA 0.818 58.962 58.100 0.074 0.000 1.226 63 Y CB -0.364 38.138 38.460 0.070 0.000 1.000 63 Y HN 0.170 nan 8.280 nan 0.000 0.549 64 L N -0.472 120.862 121.223 0.186 0.000 2.027 64 L HA -0.209 4.171 4.340 0.068 0.000 0.206 64 L C 1.871 178.802 176.870 0.101 0.000 1.074 64 L CA 1.298 56.223 54.840 0.141 0.000 0.745 64 L CB -0.466 41.658 42.059 0.108 0.000 0.898 64 L HN 0.140 nan 8.230 nan 0.000 0.433 65 D N 0.031 120.462 120.400 0.051 0.000 2.144 65 D HA -0.158 4.523 4.640 0.068 0.000 0.199 65 D C 2.189 178.495 176.300 0.009 0.000 0.984 65 D CA 1.009 55.016 54.000 0.012 0.000 0.834 65 D CB -0.054 40.731 40.800 -0.026 0.000 0.955 65 D HN 0.070 nan 8.370 nan 0.000 0.465 66 L N 0.443 121.686 121.223 0.034 0.000 2.083 66 L HA -0.093 4.288 4.340 0.068 0.000 0.209 66 L C 2.393 179.365 176.870 0.169 0.000 1.083 66 L CA 1.083 55.962 54.840 0.065 0.000 0.752 66 L CB -0.898 41.253 42.059 0.155 0.000 0.899 66 L HN 0.105 nan 8.230 nan 0.000 0.433 67 L N -1.448 119.899 121.223 0.208 0.000 2.141 67 L HA -0.091 4.290 4.340 0.068 0.000 0.209 67 L C 2.403 179.353 176.870 0.134 0.000 1.094 67 L CA 1.033 56.008 54.840 0.224 0.000 0.763 67 L CB -0.901 41.289 42.059 0.218 0.000 0.908 67 L HN 0.369 nan 8.230 nan 0.000 0.437 68 G N 0.041 108.889 108.800 0.080 0.000 2.403 68 G HA2 -0.153 3.848 3.960 0.068 0.000 0.216 68 G HA3 -0.153 3.848 3.960 0.068 0.000 0.216 68 G C 1.589 176.468 174.900 -0.034 0.000 1.154 68 G CA 0.335 45.453 45.100 0.030 0.000 0.784 68 G HN 0.245 nan 8.290 nan 0.000 0.538 69 I N -0.985 119.535 120.570 -0.083 0.000 2.202 69 I HA -0.124 4.087 4.170 0.068 0.000 0.242 69 I C 2.544 178.509 176.117 -0.253 0.000 1.091 69 I CA 0.887 62.058 61.300 -0.215 0.000 1.368 69 I CB -0.232 37.583 38.000 -0.308 0.000 1.058 69 I HN 0.246 nan 8.210 nan 0.000 0.410 70 W N 0.783 122.050 121.300 -0.054 0.000 2.374 70 W HA -0.157 4.538 4.660 0.057 0.000 0.288 70 W C 2.728 179.179 176.519 -0.114 0.000 1.218 70 W CA 1.046 58.351 57.345 -0.067 0.000 1.245 70 W CB -0.205 29.213 29.460 -0.070 0.000 1.126 70 W HN 0.089 nan 8.180 nan 0.000 0.545 71 A N 0.119 122.975 122.820 0.060 0.000 1.898 71 A HA -0.235 4.126 4.320 0.068 0.000 0.216 71 A C 2.049 179.578 177.584 -0.092 0.000 1.181 71 A CA 2.242 54.256 52.037 -0.039 0.000 0.620 71 A CB -1.345 17.633 19.000 -0.038 0.000 0.819 71 A HN 0.252 nan 8.150 nan 0.000 0.442 72 S N -0.312 115.315 115.700 -0.122 0.000 2.423 72 S HA -0.150 4.361 4.470 0.068 0.000 0.231 72 S C 1.953 176.413 174.600 -0.234 0.000 1.014 72 S CA 1.204 59.283 58.200 -0.202 0.000 0.965 72 S CB -0.408 62.672 63.200 -0.200 0.000 0.785 72 S HN 0.595 nan 8.310 nan 0.000 0.495 73 R N -0.020 120.381 120.500 -0.165 0.000 2.115 73 R HA 0.181 4.562 4.340 0.068 0.000 0.226 73 R C 2.242 178.522 176.300 -0.033 0.000 1.100 73 R CA 0.972 56.981 56.100 -0.151 0.000 0.980 73 R CB -0.495 29.762 30.300 -0.072 0.000 0.875 73 R HN 0.381 nan 8.270 nan 0.000 0.445 74 L N 1.377 122.624 121.223 0.039 0.000 2.083 74 L HA -0.128 4.253 4.340 0.068 0.000 0.209 74 L C 1.087 177.897 176.870 -0.099 0.000 1.083 74 L CA 1.827 56.706 54.840 0.065 0.000 0.752 74 L CB -0.478 41.586 42.059 0.008 0.000 0.899 74 L HN 0.137 nan 8.230 nan 0.000 0.433 75 N N -0.795 117.724 118.700 -0.302 0.000 2.270 75 N HA -0.094 4.686 4.740 0.068 0.000 0.181 75 N C 1.810 177.056 175.510 -0.440 0.000 1.016 75 N CA 0.862 53.535 53.050 -0.628 0.000 0.870 75 N CB -0.170 37.545 38.487 -1.287 0.000 0.979 75 N HN 0.481 nan 8.380 nan 0.000 0.431 76 A N 0.376 122.979 122.820 -0.361 0.000 1.930 76 A HA -0.121 4.239 4.320 0.068 0.000 0.217 76 A C 1.562 178.914 177.584 -0.386 0.000 1.175 76 A CA 1.040 52.877 52.037 -0.332 0.000 0.627 76 A CB -0.675 18.085 19.000 -0.398 0.000 0.815 76 A HN 0.284 nan 8.150 nan 0.000 0.443 77 Y N -0.802 119.287 120.300 -0.353 0.000 2.242 77 Y HA -0.108 4.482 4.550 0.066 0.000 0.291 77 Y C 2.192 177.620 175.900 -0.785 0.000 1.137 77 Y CA 1.235 58.916 58.100 -0.697 0.000 1.181 77 Y CB -0.470 37.581 38.460 -0.681 0.000 0.989 77 Y HN 0.339 nan 8.280 nan 0.000 0.527 78 L N -0.764 120.345 121.223 -0.190 0.000 2.017 78 L HA -0.162 4.219 4.340 0.068 0.000 0.208 78 L C 2.128 179.056 176.870 0.096 0.000 1.073 78 L CA 1.538 56.390 54.840 0.021 0.000 0.745 78 L CB -0.857 41.273 42.059 0.119 0.000 0.894 78 L HN 0.026 nan 8.230 nan 0.000 0.432 79 V N -0.500 119.464 119.914 0.083 0.000 2.307 79 V HA -0.316 3.845 4.120 0.068 0.000 0.245 79 V C 2.580 178.723 176.094 0.083 0.000 1.045 79 V CA 2.112 64.492 62.300 0.133 0.000 1.024 79 V CB -0.526 31.381 31.823 0.139 0.000 0.651 79 V HN 0.587 nan 8.190 nan 0.000 0.449 80 M N -0.538 119.051 119.600 -0.018 0.000 2.080 80 M HA -0.227 4.294 4.480 0.068 0.000 0.260 80 M C 2.178 178.604 176.300 0.211 0.000 1.068 80 M CA 2.218 57.537 55.300 0.031 0.000 1.109 80 M CB -0.315 32.233 32.600 -0.086 0.000 1.342 80 M HN 0.338 nan 8.290 nan 0.000 0.405 81 F N -0.223 119.793 119.950 0.109 0.000 2.216 81 F HA -0.214 4.354 4.527 0.069 0.000 0.300 81 F C 2.680 178.528 175.800 0.079 0.000 1.085 81 F CA 0.873 58.930 58.000 0.094 0.000 1.326 81 F CB -0.431 38.630 39.000 0.102 0.000 1.027 81 F HN 0.408 nan 8.300 nan 0.000 0.497 82 S N -0.054 115.809 115.700 0.271 0.000 2.562 82 S HA 0.028 4.538 4.470 0.068 0.000 0.221 82 S C 0.980 175.666 174.600 0.143 0.000 0.975 82 S CA 0.260 58.570 58.200 0.183 0.000 0.918 82 S CB -0.466 62.834 63.200 0.168 0.000 0.772 82 S HN 0.410 nan 8.310 nan 0.000 0.531 83 L N 1.446 122.759 121.223 0.149 0.000 3.062 83 L HA 0.314 4.695 4.340 0.068 0.000 0.255 83 L C 0.021 176.958 176.870 0.111 0.000 1.274 83 L CA -0.385 54.525 54.840 0.116 0.000 1.047 83 L CB -0.076 42.048 42.059 0.108 0.000 1.402 83 L HN 0.261 nan 8.230 nan 0.000 0.550 84 Q N 0.687 120.555 119.800 0.114 0.000 2.283 84 Q HA -0.063 4.318 4.340 0.068 0.000 0.301 84 Q C -0.002 176.037 176.000 0.065 0.000 1.063 84 Q CA 0.794 56.650 55.803 0.088 0.000 0.952 84 Q CB 0.566 29.344 28.738 0.067 0.000 1.166 84 Q HN 0.297 nan 8.270 nan 0.000 0.381 85 D N 0.008 120.442 120.400 0.057 0.000 2.206 85 D HA -0.226 4.455 4.640 0.068 0.000 0.204 85 D C 0.588 176.920 176.300 0.053 0.000 1.368 85 D CA 1.350 55.378 54.000 0.047 0.000 1.622 85 D CB -0.993 39.831 40.800 0.040 0.000 1.406 85 D HN 0.457 nan 8.370 nan 0.000 0.592 86 L N 0.006 121.266 121.223 0.062 0.000 2.307 86 L HA 0.431 4.812 4.340 0.068 0.000 0.211 86 L C 1.087 178.003 176.870 0.077 0.000 1.099 86 L CA 0.901 55.779 54.840 0.064 0.000 0.816 86 L CB 0.010 42.109 42.059 0.067 0.000 0.952 86 L HN 0.198 nan 8.230 nan 0.000 0.455 87 A N -1.382 121.493 122.820 0.091 0.000 2.320 87 A HA 0.372 4.732 4.320 0.068 0.000 0.334 87 A C -1.340 176.319 177.584 0.125 0.000 1.147 87 A CA -0.386 51.720 52.037 0.115 0.000 0.820 87 A CB 0.394 19.464 19.000 0.116 0.000 1.218 87 A HN 0.116 nan 8.150 nan 0.000 0.482 88 Y N 2.826 123.139 120.300 0.022 0.000 2.465 88 Y HA 0.253 4.843 4.550 0.067 0.000 0.331 88 Y C 0.505 176.430 175.900 0.042 0.000 1.102 88 Y CA -0.701 57.385 58.100 -0.023 0.000 1.358 88 Y CB 0.587 38.996 38.460 -0.086 0.000 1.213 88 Y HN 0.529 nan 8.280 nan 0.000 0.525 89 M N 8.188 127.538 119.600 -0.416 0.000 3.709 89 M HA 0.068 4.588 4.480 0.068 0.000 0.197 89 M C -0.656 175.532 176.300 -0.185 0.000 1.511 89 M CA 0.735 55.917 55.300 -0.196 0.000 1.688 89 M CB -1.871 30.680 32.600 -0.081 0.000 1.109 89 M HN 0.666 nan 8.290 nan 0.000 0.561 90 H N -0.440 118.477 119.070 -0.256 0.000 3.129 90 H HA 0.314 4.910 4.556 0.067 0.000 0.342 90 H C -1.948 173.393 175.328 0.022 0.000 1.092 90 H CA -0.359 55.639 56.048 -0.083 0.000 1.310 90 H CB 1.909 31.585 29.762 -0.143 0.000 1.932 90 H HN 0.026 nan 8.280 nan 0.000 0.507 91 V N 7.784 127.348 119.914 -0.583 0.000 2.334 91 V HA 0.211 4.371 4.120 0.068 0.000 0.267 91 V C -1.930 173.867 176.094 -0.494 0.000 1.040 91 V CA -1.308 60.691 62.300 -0.501 0.000 0.866 91 V CB 0.912 32.267 31.823 -0.781 0.000 1.019 91 V HN 0.555 nan 8.190 nan 0.000 0.468 92 P HA 0.137 nan 4.420 nan 0.000 0.271 92 P C -0.217 177.134 177.300 0.085 0.000 1.216 92 P CA -0.051 63.099 63.100 0.083 0.000 0.771 92 P CB 0.997 32.872 31.700 0.292 0.000 0.864 93 Q N 0.677 120.495 119.800 0.031 0.000 2.319 93 Q HA 0.128 4.508 4.340 0.068 0.000 0.202 93 Q C 0.592 176.533 176.000 -0.099 0.000 0.896 93 Q CA 0.134 55.937 55.803 -0.001 0.000 0.942 93 Q CB 0.348 29.057 28.738 -0.047 0.000 1.083 93 Q HN 0.619 nan 8.270 nan 0.000 0.510 94 S N -1.542 113.906 115.700 -0.420 0.000 2.625 94 S HA 0.273 4.783 4.470 0.068 0.000 0.271 94 S C 0.135 173.948 174.600 -1.310 0.000 1.161 94 S CA -0.825 56.812 58.200 -0.938 0.000 0.820 94 S CB 1.031 63.995 63.200 -0.394 0.000 1.137 94 S HN 0.077 nan 8.310 nan 0.000 0.470 95 L N 1.328 121.781 121.223 -1.284 0.000 2.083 95 L HA 0.105 4.485 4.340 0.068 0.000 0.209 95 L C 2.342 179.113 176.870 -0.165 0.000 1.083 95 L CA 1.945 56.424 54.840 -0.602 0.000 0.752 95 L CB -0.830 41.076 42.059 -0.255 0.000 0.899 95 L HN 0.901 nan 8.230 nan 0.000 0.433 96 E N -0.565 119.531 120.200 -0.173 0.000 2.077 96 E HA -0.234 4.156 4.350 0.068 0.000 0.193 96 E C 2.030 178.620 176.600 -0.016 0.000 0.989 96 E CA 1.484 57.847 56.400 -0.062 0.000 0.800 96 E CB -0.164 29.497 29.700 -0.065 0.000 0.746 96 E HN 0.621 nan 8.360 nan 0.000 0.452 97 E N 0.258 120.440 120.200 -0.029 0.000 2.106 97 E HA -0.177 4.214 4.350 0.068 0.000 0.192 97 E C 1.898 178.571 176.600 0.121 0.000 0.984 97 E CA 0.675 57.114 56.400 0.064 0.000 0.806 97 E CB -0.188 29.579 29.700 0.112 0.000 0.750 97 E HN 0.198 nan 8.360 nan 0.000 0.458 98 F N 1.811 121.762 119.950 0.001 0.000 2.126 98 F HA -0.218 4.350 4.527 0.067 0.000 0.299 98 F C 2.015 177.891 175.800 0.126 0.000 1.096 98 F CA 1.357 59.415 58.000 0.097 0.000 1.255 98 F CB -0.172 38.881 39.000 0.088 0.000 0.997 98 F HN -0.096 nan 8.300 nan 0.000 0.479 99 I N 0.036 120.615 120.570 0.014 0.000 2.264 99 I HA -0.324 3.887 4.170 0.068 0.000 0.248 99 I C 2.566 178.642 176.117 -0.069 0.000 1.111 99 I CA 1.670 62.945 61.300 -0.042 0.000 1.382 99 I CB -0.634 37.392 38.000 0.045 0.000 1.060 99 I HN 0.363 nan 8.210 nan 0.000 0.418 100 Q N 0.809 120.583 119.800 -0.042 0.000 2.020 100 Q HA -0.221 4.160 4.340 0.068 0.000 0.198 100 Q C 1.741 177.705 176.000 -0.059 0.000 0.974 100 Q CA 1.783 57.557 55.803 -0.048 0.000 0.829 100 Q CB 0.113 28.850 28.738 -0.000 0.000 0.894 100 Q HN 0.417 nan 8.270 nan 0.000 0.433 101 D N 0.009 120.395 120.400 -0.023 0.000 2.123 101 D HA -0.211 4.470 4.640 0.068 0.000 0.196 101 D C 1.319 177.552 176.300 -0.112 0.000 0.992 101 D CA 0.863 54.817 54.000 -0.076 0.000 0.833 101 D CB -0.663 40.230 40.800 0.155 0.000 0.954 101 D HN 0.480 nan 8.370 nan 0.000 0.455 102 W N 1.353 122.372 121.300 -0.469 0.000 2.364 102 W HA -0.160 4.541 4.660 0.068 0.000 0.281 102 W C 1.898 178.255 176.519 -0.270 0.000 1.219 102 W CA 1.077 58.143 57.345 -0.465 0.000 1.220 102 W CB -0.064 28.932 29.460 -0.774 0.000 1.127 102 W HN -0.070 nan 8.180 nan 0.000 0.556 103 S N -0.043 115.540 115.700 -0.194 0.000 2.500 103 S HA -0.200 4.311 4.470 0.068 0.000 0.239 103 S C 0.872 175.195 174.600 -0.462 0.000 0.989 103 S CA 1.146 59.162 58.200 -0.307 0.000 0.951 103 S CB -0.475 62.545 63.200 -0.300 0.000 0.759 103 S HN 0.397 nan 8.310 nan 0.000 0.523 104 H N -0.309 118.506 119.070 -0.425 0.000 2.539 104 H HA 0.340 4.936 4.556 0.067 0.000 0.267 104 H C 1.739 176.885 175.328 -0.304 0.000 0.982 104 H CA 0.357 56.184 56.048 -0.368 0.000 1.146 104 H CB -0.115 29.346 29.762 -0.501 0.000 1.382 104 H HN 0.402 nan 8.280 nan 0.000 0.577 105 G N 0.187 108.789 108.800 -0.330 0.000 2.189 105 G HA2 -0.345 3.656 3.960 0.068 0.000 0.267 105 G HA3 -0.345 3.656 3.960 0.068 0.000 0.267 105 G C 0.459 175.192 174.900 -0.279 0.000 0.975 105 G CA 0.637 45.537 45.100 -0.333 0.000 0.644 105 G HN 0.413 nan 8.290 nan 0.000 0.537 106 K N -0.744 119.531 120.400 -0.209 0.000 2.288 106 K HA 0.685 5.046 4.320 0.068 0.000 0.234 106 K C 0.500 177.040 176.600 -0.099 0.000 1.037 106 K CA -0.898 55.334 56.287 -0.092 0.000 0.914 106 K CB 1.697 34.225 32.500 0.047 0.000 1.197 106 K HN 0.007 nan 8.250 nan 0.000 0.471 107 V N 1.881 121.815 119.914 0.032 0.000 2.637 107 V HA 0.080 4.240 4.120 0.068 0.000 0.296 107 V C -0.238 175.984 176.094 0.214 0.000 1.046 107 V CA -0.231 62.148 62.300 0.133 0.000 1.066 107 V CB 1.005 32.910 31.823 0.135 0.000 0.968 107 V HN 0.337 nan 8.190 nan 0.000 0.483 108 V N 5.469 125.591 119.914 0.346 0.000 2.495 108 V HA 0.492 4.653 4.120 0.068 0.000 0.298 108 V C -0.256 176.021 176.094 0.304 0.000 1.031 108 V CA -0.578 61.943 62.300 0.368 0.000 0.871 108 V CB 1.984 34.106 31.823 0.499 0.000 0.988 108 V HN 0.605 nan 8.190 nan 0.000 0.432 109 V N 3.326 123.345 119.914 0.176 0.000 2.459 109 V HA 0.735 4.895 4.120 0.068 0.000 0.295 109 V C 0.037 176.126 176.094 -0.007 0.000 1.029 109 V CA -0.254 62.080 62.300 0.056 0.000 0.874 109 V CB 1.734 33.539 31.823 -0.030 0.000 0.985 109 V HN 0.950 nan 8.190 nan 0.000 0.438 110 T N 2.779 117.305 114.554 -0.048 0.000 2.903 110 T HA 0.775 5.166 4.350 0.068 0.000 0.299 110 T C 0.187 174.750 174.700 -0.228 0.000 1.093 110 T CA 0.334 62.374 62.100 -0.099 0.000 1.002 110 T CB 1.881 70.767 68.868 0.030 0.000 1.127 110 T HN 0.938 nan 8.240 nan 0.000 0.488 111 G N 0.932 109.572 108.800 -0.267 0.000 2.890 111 G HA2 0.672 4.673 3.960 0.068 0.000 0.189 111 G HA3 0.672 4.673 3.960 0.068 0.000 0.189 111 G C 0.519 175.172 174.900 -0.412 0.000 1.342 111 G CA -0.208 44.704 45.100 -0.314 0.000 1.026 111 G HN 0.990 nan 8.290 nan 0.000 0.579 112 G N -1.831 106.752 108.800 -0.361 0.000 2.684 112 G HA2 0.394 4.394 3.960 0.068 0.000 0.255 112 G HA3 0.394 4.394 3.960 0.068 0.000 0.255 112 G C -0.238 174.529 174.900 -0.222 0.000 1.219 112 G CA -0.088 44.783 45.100 -0.382 0.000 0.901 112 G HN 0.213 nan 8.290 nan 0.000 0.548 113 F N -1.508 118.326 119.950 -0.194 0.000 2.531 113 F HA 0.371 4.936 4.527 0.064 0.000 0.273 113 F C 0.986 176.692 175.800 -0.156 0.000 0.960 113 F CA 0.023 57.919 58.000 -0.172 0.000 1.207 113 F CB -0.009 38.911 39.000 -0.133 0.000 1.012 113 F HN 0.409 nan 8.300 nan 0.000 0.738 114 Q N 0.487 120.334 119.800 0.078 0.000 2.340 114 Q HA 0.392 4.772 4.340 0.068 0.000 0.276 114 Q C -2.927 173.050 176.000 -0.038 0.000 1.048 114 Q CA -2.041 53.763 55.803 0.002 0.000 0.832 114 Q CB 2.953 31.704 28.738 0.021 0.000 1.373 114 Q HN -0.165 nan 8.270 nan 0.000 0.409 115 P HA 0.134 nan 4.420 nan 0.000 0.269 115 P C 0.120 177.391 177.300 -0.048 0.000 1.217 115 P CA 1.318 64.381 63.100 -0.061 0.000 0.783 115 P CB 0.472 32.123 31.700 -0.083 0.000 0.898 116 G N -0.265 108.509 108.800 -0.043 0.000 2.157 116 G HA2 -0.172 3.828 3.960 0.068 0.000 0.248 116 G HA3 -0.172 3.828 3.960 0.068 0.000 0.248 116 G C -0.113 174.763 174.900 -0.039 0.000 0.979 116 G CA 0.388 45.467 45.100 -0.035 0.000 0.650 116 G HN 0.808 nan 8.290 nan 0.000 0.529 117 Q N -0.834 118.935 119.800 -0.052 0.000 2.626 117 Q HA 0.768 5.148 4.340 0.068 0.000 0.300 117 Q C -0.162 175.785 176.000 -0.089 0.000 0.988 117 Q CA -0.267 55.496 55.803 -0.067 0.000 0.761 117 Q CB 1.226 29.924 28.738 -0.067 0.000 1.494 117 Q HN 0.847 nan 8.270 nan 0.000 0.439 118 S N -0.804 114.829 115.700 -0.112 0.000 2.767 118 S HA 0.378 4.889 4.470 0.068 0.000 0.300 118 S C 0.902 175.397 174.600 -0.176 0.000 1.123 118 S CA 0.078 58.197 58.200 -0.135 0.000 0.992 118 S CB 1.042 64.153 63.200 -0.148 0.000 1.138 118 S HN 0.835 nan 8.310 nan 0.000 0.550 119 T N -2.395 112.044 114.554 -0.191 0.000 3.072 119 T HA 0.107 4.497 4.350 0.068 0.000 0.266 119 T C 1.761 176.324 174.700 -0.229 0.000 1.127 119 T CA 0.702 62.655 62.100 -0.244 0.000 1.107 119 T CB -0.762 67.973 68.868 -0.222 0.000 0.910 119 T HN 0.817 nan 8.240 nan 0.000 0.513 120 A N 1.556 124.265 122.820 -0.185 0.000 1.930 120 A HA 0.425 4.785 4.320 0.068 0.000 0.217 120 A C 2.759 180.245 177.584 -0.164 0.000 1.175 120 A CA 1.381 53.320 52.037 -0.163 0.000 0.627 120 A CB -1.214 17.700 19.000 -0.144 0.000 0.815 120 A HN 0.684 nan 8.150 nan 0.000 0.443 121 A N -0.434 122.289 122.820 -0.162 0.000 1.898 121 A HA 0.036 4.397 4.320 0.068 0.000 0.216 121 A C 2.208 179.683 177.584 -0.182 0.000 1.181 121 A CA 1.658 53.611 52.037 -0.140 0.000 0.620 121 A CB -0.894 18.038 19.000 -0.112 0.000 0.819 121 A HN 0.346 nan 8.150 nan 0.000 0.442 122 V N 0.032 119.778 119.914 -0.280 0.000 2.255 122 V HA -0.292 3.868 4.120 0.068 0.000 0.247 122 V C 3.080 178.941 176.094 -0.388 0.000 1.051 122 V CA 2.105 64.129 62.300 -0.459 0.000 1.018 122 V CB -1.338 30.033 31.823 -0.753 0.000 0.641 122 V HN 0.611 nan 8.190 nan 0.000 0.445 123 A N -0.186 122.440 122.820 -0.324 0.000 1.940 123 A HA -0.143 4.218 4.320 0.068 0.000 0.219 123 A C 2.396 179.841 177.584 -0.231 0.000 1.176 123 A CA 2.249 54.121 52.037 -0.275 0.000 0.631 123 A CB -0.747 18.131 19.000 -0.203 0.000 0.814 123 A HN 0.601 nan 8.150 nan 0.000 0.446 124 A N -0.329 122.380 122.820 -0.185 0.000 1.873 124 A HA 0.007 4.367 4.320 0.068 0.000 0.215 124 A C 2.169 179.666 177.584 -0.146 0.000 1.186 124 A CA 1.401 53.352 52.037 -0.143 0.000 0.616 124 A CB -0.594 18.340 19.000 -0.109 0.000 0.823 124 A HN 0.458 nan 8.150 nan 0.000 0.442 125 L N -0.652 120.487 121.223 -0.140 0.000 2.046 125 L HA -0.167 4.214 4.340 0.068 0.000 0.208 125 L C 2.527 179.292 176.870 -0.175 0.000 1.077 125 L CA 1.106 55.886 54.840 -0.101 0.000 0.747 125 L CB -0.475 41.581 42.059 -0.005 0.000 0.896 125 L HN 0.252 nan 8.230 nan 0.000 0.432 126 V N -0.236 119.482 119.914 -0.326 0.000 2.427 126 V HA -0.239 3.922 4.120 0.068 0.000 0.248 126 V C 2.656 178.468 176.094 -0.469 0.000 1.051 126 V CA 1.656 63.558 62.300 -0.664 0.000 1.048 126 V CB -0.492 30.734 31.823 -0.996 0.000 0.666 126 V HN 0.471 nan 8.190 nan 0.000 0.456 127 A N -0.397 122.233 122.820 -0.316 0.000 1.930 127 A HA -0.260 4.101 4.320 0.068 0.000 0.217 127 A C 2.261 179.745 177.584 -0.167 0.000 1.175 127 A CA 1.948 53.851 52.037 -0.224 0.000 0.627 127 A CB -0.426 18.479 19.000 -0.158 0.000 0.815 127 A HN 0.658 nan 8.150 nan 0.000 0.443 128 E N -0.051 120.065 120.200 -0.140 0.000 2.072 128 E HA -0.070 4.321 4.350 0.068 0.000 0.191 128 E C 2.059 178.614 176.600 -0.075 0.000 0.985 128 E CA 0.985 57.331 56.400 -0.090 0.000 0.801 128 E CB -0.277 29.381 29.700 -0.071 0.000 0.750 128 E HN 0.490 nan 8.360 nan 0.000 0.452 129 A N 0.824 123.599 122.820 -0.076 0.000 1.969 129 A HA -0.124 4.237 4.320 0.068 0.000 0.218 129 A C 2.209 179.767 177.584 -0.043 0.000 1.169 129 A CA 1.637 53.666 52.037 -0.013 0.000 0.635 129 A CB -0.420 18.630 19.000 0.083 0.000 0.810 129 A HN 0.391 nan 8.150 nan 0.000 0.445 130 S N -1.915 113.686 115.700 -0.165 0.000 2.605 130 S HA 0.261 4.772 4.470 0.068 0.000 0.217 130 S C 0.594 175.136 174.600 -0.096 0.000 0.958 130 S CA 0.670 58.667 58.200 -0.338 0.000 0.919 130 S CB -0.356 62.273 63.200 -0.952 0.000 0.780 130 S HN 0.643 nan 8.310 nan 0.000 0.507 131 S N 0.904 116.568 115.700 -0.061 0.000 3.641 131 S HA -0.145 4.366 4.470 0.068 0.000 0.346 131 S C 0.110 174.694 174.600 -0.026 0.000 1.074 131 S CA 0.633 58.819 58.200 -0.023 0.000 1.026 131 S CB -2.102 61.109 63.200 0.017 0.000 0.908 131 S HN 0.732 nan 8.310 nan 0.000 0.479 132 S N 0.857 116.520 115.700 -0.062 0.000 2.499 132 S HA 0.230 4.741 4.470 0.068 0.000 0.275 132 S C 1.149 175.724 174.600 -0.041 0.000 1.257 132 S CA -0.645 57.527 58.200 -0.047 0.000 1.050 132 S CB 1.172 64.327 63.200 -0.076 0.000 0.937 132 S HN 0.423 nan 8.310 nan 0.000 0.490 133 K N 1.372 121.756 120.400 -0.026 0.000 2.404 133 K HA 0.106 4.466 4.320 0.068 0.000 0.194 133 K C -0.130 176.462 176.600 -0.014 0.000 1.023 133 K CA 0.424 56.699 56.287 -0.022 0.000 1.094 133 K CB 0.406 32.896 32.500 -0.017 0.000 0.841 133 K HN 0.409 nan 8.250 nan 0.000 0.523 134 T N 1.384 115.934 114.554 -0.006 0.000 2.928 134 T HA 0.335 4.726 4.350 0.068 0.000 0.296 134 T C -1.653 173.044 174.700 -0.005 0.000 1.000 134 T CA -0.709 61.394 62.100 0.005 0.000 0.989 134 T CB 1.725 70.616 68.868 0.038 0.000 1.005 134 T HN -0.085 nan 8.240 nan 0.000 0.442 135 L N 4.690 125.902 121.223 -0.019 0.000 2.325 135 L HA 0.748 5.128 4.340 0.068 0.000 0.281 135 L C -1.119 175.738 176.870 -0.022 0.000 1.004 135 L CA -0.634 54.185 54.840 -0.034 0.000 0.823 135 L CB 1.344 43.368 42.059 -0.058 0.000 1.236 135 L HN 0.449 nan 8.230 nan 0.000 0.415 136 V N 6.224 126.129 119.914 -0.016 0.000 2.350 136 V HA 0.408 4.569 4.120 0.068 0.000 0.276 136 V C -0.161 175.920 176.094 -0.022 0.000 1.028 136 V CA -0.638 61.655 62.300 -0.010 0.000 0.860 136 V CB 1.520 33.345 31.823 0.004 0.000 0.990 136 V HN 0.537 nan 8.190 nan 0.000 0.453 137 V N 4.965 124.868 119.914 -0.019 0.000 2.348 137 V HA 0.608 4.768 4.120 0.068 0.000 0.270 137 V C 0.592 176.692 176.094 0.009 0.000 1.037 137 V CA -0.378 61.913 62.300 -0.015 0.000 0.872 137 V CB 1.399 33.211 31.823 -0.019 0.000 1.002 137 V HN 0.939 nan 8.190 nan 0.000 0.464 138 A N 4.069 126.903 122.820 0.025 0.000 2.253 138 A HA 0.729 5.089 4.320 0.068 0.000 0.316 138 A C 0.104 177.813 177.584 0.208 0.000 1.327 138 A CA -0.209 51.879 52.037 0.086 0.000 0.917 138 A CB 1.093 20.130 19.000 0.063 0.000 1.162 138 A HN 0.728 nan 8.150 nan 0.000 0.535 139 T N 0.376 115.029 114.554 0.165 0.000 2.724 139 T HA 0.341 4.732 4.350 0.068 0.000 0.274 139 T C 0.915 175.502 174.700 -0.187 0.000 0.984 139 T CA 0.012 62.232 62.100 0.200 0.000 1.024 139 T CB 0.884 69.824 68.868 0.120 0.000 1.320 139 T HN 0.758 nan 8.240 nan 0.000 0.555 140 N N 0.310 118.897 118.700 -0.188 0.000 2.362 140 N HA 0.258 5.038 4.740 0.068 0.000 0.211 140 N C -0.100 175.271 175.510 -0.232 0.000 1.170 140 N CA -0.339 52.414 53.050 -0.495 0.000 0.828 140 N CB -0.071 38.341 38.487 -0.125 0.000 1.034 140 N HN 0.405 nan 8.380 nan 0.000 0.475 141 V N -4.336 115.500 119.914 -0.129 0.000 3.078 141 V HA 0.411 4.572 4.120 0.068 0.000 0.311 141 V C -0.073 176.013 176.094 -0.012 0.000 1.138 141 V CA -0.934 61.363 62.300 -0.005 0.000 1.007 141 V CB 1.872 33.763 31.823 0.112 0.000 1.045 141 V HN -0.183 nan 8.190 nan 0.000 0.432 142 D N 1.592 122.015 120.400 0.039 0.000 2.263 142 D HA 0.337 5.018 4.640 0.068 0.000 0.208 142 D C 0.945 177.174 176.300 -0.118 0.000 0.971 142 D CA 2.300 56.283 54.000 -0.029 0.000 0.867 142 D CB 0.219 41.026 40.800 0.011 0.000 0.929 142 D HN 1.280 nan 8.370 nan 0.000 0.492 143 G N -1.639 107.064 108.800 -0.162 0.000 2.398 143 G HA2 0.161 4.161 3.960 0.068 0.000 0.251 143 G HA3 0.161 4.161 3.960 0.068 0.000 0.251 143 G C -1.625 173.124 174.900 -0.251 0.000 1.277 143 G CA -0.509 44.468 45.100 -0.205 0.000 0.927 143 G HN -0.049 nan 8.290 nan 0.000 0.477 144 V N 1.260 121.026 119.914 -0.247 0.000 2.383 144 V HA 0.552 4.713 4.120 0.068 0.000 0.275 144 V C -0.716 175.225 176.094 -0.254 0.000 1.036 144 V CA -0.394 61.817 62.300 -0.149 0.000 0.889 144 V CB 0.510 32.292 31.823 -0.068 0.000 0.985 144 V HN 0.512 nan 8.190 nan 0.000 0.459 145 Y N 2.460 122.755 120.300 -0.008 0.000 2.352 145 Y HA 0.218 4.809 4.550 0.067 0.000 0.326 145 Y C 1.672 177.555 175.900 -0.028 0.000 1.166 145 Y CA -0.655 57.435 58.100 -0.015 0.000 1.182 145 Y CB 1.056 39.513 38.460 -0.005 0.000 1.216 145 Y HN 0.801 nan 8.280 nan 0.000 0.474 146 E N 0.721 120.990 120.200 0.116 0.000 2.209 146 E HA -0.144 4.247 4.350 0.068 0.000 0.196 146 E C -0.289 176.314 176.600 0.004 0.000 0.993 146 E CA 1.260 57.677 56.400 0.028 0.000 0.819 146 E CB 0.269 29.971 29.700 0.003 0.000 0.745 146 E HN 0.445 nan 8.360 nan 0.000 0.477 147 K N 0.572 120.991 120.400 0.033 0.000 2.508 147 K HA 0.110 4.470 4.320 0.068 0.000 0.260 147 K C -1.412 175.215 176.600 0.044 0.000 0.949 147 K CA -0.886 55.378 56.287 -0.039 0.000 0.834 147 K CB 1.832 34.228 32.500 -0.173 0.000 1.365 147 K HN -0.084 nan 8.250 nan 0.000 0.437 148 D N 3.229 123.669 120.400 0.066 0.000 2.502 148 D HA -0.014 4.667 4.640 0.068 0.000 0.249 148 D C -1.872 174.473 176.300 0.075 0.000 1.188 148 D CA -1.154 52.905 54.000 0.099 0.000 0.890 148 D CB 1.063 41.942 40.800 0.132 0.000 1.140 148 D HN 0.134 nan 8.370 nan 0.000 0.505 149 P HA -0.210 nan 4.420 nan 0.000 0.200 149 P C 1.288 178.543 177.300 -0.074 0.000 1.007 149 P CA 1.479 64.479 63.100 -0.166 0.000 0.916 149 P CB -0.067 31.441 31.700 -0.321 0.000 0.696 150 R N -0.050 120.404 120.500 -0.077 0.000 2.257 150 R HA -0.213 4.168 4.340 0.068 0.000 0.265 150 R C 1.990 178.253 176.300 -0.061 0.000 1.191 150 R CA 1.974 58.037 56.100 -0.062 0.000 1.010 150 R CB -1.891 28.380 30.300 -0.050 0.000 0.883 150 R HN 0.276 nan 8.270 nan 0.000 0.473 151 I N -0.587 119.963 120.570 -0.034 0.000 2.260 151 I HA -0.072 4.139 4.170 0.068 0.000 0.237 151 I C 0.577 176.560 176.117 -0.223 0.000 1.075 151 I CA 0.592 61.827 61.300 -0.108 0.000 1.376 151 I CB -0.140 37.848 38.000 -0.020 0.000 1.107 151 I HN -0.037 nan 8.210 nan 0.000 0.420 152 Y N 1.329 121.600 120.300 -0.050 0.000 2.320 152 Y HA 0.535 5.126 4.550 0.067 0.000 0.334 152 Y C 0.650 176.513 175.900 -0.060 0.000 1.055 152 Y CA -1.227 56.846 58.100 -0.045 0.000 1.143 152 Y CB 0.725 39.165 38.460 -0.033 0.000 1.193 152 Y HN 0.054 nan 8.280 nan 0.000 0.477 153 A N 2.488 125.342 122.820 0.058 0.000 2.507 153 A HA 0.044 4.405 4.320 0.068 0.000 0.235 153 A C 0.147 177.744 177.584 0.022 0.000 1.070 153 A CA -0.325 51.720 52.037 0.014 0.000 0.768 153 A CB -0.197 18.805 19.000 0.003 0.000 1.011 153 A HN 0.852 nan 8.150 nan 0.000 0.502 154 D N -0.412 119.980 120.400 -0.013 0.000 5.175 154 D HA -0.107 4.574 4.640 0.068 0.000 0.188 154 D C -0.401 175.899 176.300 0.000 0.000 1.098 154 D CA 1.110 55.101 54.000 -0.014 0.000 0.982 154 D CB -0.523 40.278 40.800 0.001 0.000 1.103 154 D HN 0.303 nan 8.370 nan 0.000 0.615 155 V N 2.302 122.200 119.914 -0.027 0.000 2.919 155 V HA 0.451 4.612 4.120 0.068 0.000 0.316 155 V C 0.511 176.683 176.094 0.131 0.000 1.077 155 V CA -0.836 61.479 62.300 0.024 0.000 0.977 155 V CB 2.548 34.365 31.823 -0.010 0.000 1.039 155 V HN 0.194 nan 8.190 nan 0.000 0.441 156 K N 1.224 121.731 120.400 0.178 0.000 2.139 156 K HA 0.670 5.031 4.320 0.068 0.000 0.243 156 K C -0.946 175.796 176.600 0.238 0.000 0.983 156 K CA -0.474 55.931 56.287 0.197 0.000 0.890 156 K CB 1.293 33.840 32.500 0.079 0.000 1.090 156 K HN 0.527 nan 8.250 nan 0.000 0.445 157 L N 3.036 124.286 121.223 0.045 0.000 2.326 157 L HA 0.310 4.690 4.340 0.068 0.000 0.278 157 L C -0.189 176.597 176.870 -0.139 0.000 1.092 157 L CA -0.665 54.036 54.840 -0.232 0.000 0.810 157 L CB 0.681 42.545 42.059 -0.325 0.000 1.153 157 L HN 0.420 nan 8.230 nan 0.000 0.439 158 I N 5.842 126.314 120.570 -0.163 0.000 2.337 158 I HA 0.116 4.326 4.170 0.068 0.000 0.291 158 I C -1.038 175.003 176.117 -0.126 0.000 1.046 158 I CA -2.051 59.170 61.300 -0.132 0.000 1.324 158 I CB 1.016 38.945 38.000 -0.118 0.000 1.409 158 I HN 0.433 nan 8.210 nan 0.000 0.494 159 P HA -0.125 nan 4.420 nan 0.000 0.218 159 P C -0.037 177.337 177.300 0.124 0.000 1.148 159 P CA 1.678 64.786 63.100 0.014 0.000 0.822 159 P CB 0.236 31.987 31.700 0.086 0.000 0.784 160 H N -2.687 116.359 119.070 -0.041 0.000 3.005 160 H HA 0.559 5.155 4.556 0.068 0.000 0.311 160 H C -0.803 174.508 175.328 -0.028 0.000 1.366 160 H CA -1.028 55.000 56.048 -0.034 0.000 1.210 160 H CB 0.494 30.241 29.762 -0.026 0.000 1.894 160 H HN -0.042 nan 8.280 nan 0.000 0.520 161 L N -0.947 120.316 121.223 0.067 0.000 2.669 161 L HA 0.837 5.217 4.340 0.068 0.000 0.255 161 L C -0.482 176.418 176.870 0.050 0.000 1.123 161 L CA -0.973 53.877 54.840 0.016 0.000 0.941 161 L CB 1.871 43.919 42.059 -0.018 0.000 1.552 161 L HN 0.921 nan 8.230 nan 0.000 0.394 162 T N -4.291 110.279 114.554 0.026 0.000 2.940 162 T HA 0.379 4.770 4.350 0.068 0.000 0.288 162 T C 0.967 175.672 174.700 0.008 0.000 1.045 162 T CA 0.135 62.248 62.100 0.022 0.000 1.018 162 T CB 1.502 70.382 68.868 0.020 0.000 1.151 162 T HN 0.901 nan 8.240 nan 0.000 0.529 163 T N -1.734 112.822 114.554 0.003 0.000 2.915 163 T HA -0.144 4.246 4.350 0.068 0.000 0.269 163 T C 1.786 176.485 174.700 -0.003 0.000 1.071 163 T CA 1.231 63.329 62.100 -0.003 0.000 1.132 163 T CB -0.610 68.252 68.868 -0.009 0.000 0.878 163 T HN 0.679 nan 8.240 nan 0.000 0.479 164 Q N 0.769 120.568 119.800 -0.001 0.000 2.234 164 Q HA -0.190 4.191 4.340 0.068 0.000 0.206 164 Q C 1.334 177.333 176.000 -0.000 0.000 0.980 164 Q CA 1.742 57.544 55.803 -0.001 0.000 0.869 164 Q CB -0.159 28.578 28.738 -0.000 0.000 0.912 164 Q HN 0.602 nan 8.270 nan 0.000 0.436 165 D N -0.140 120.260 120.400 -0.000 0.000 2.162 165 D HA -0.107 4.574 4.640 0.068 0.000 0.203 165 D C 1.717 178.020 176.300 0.004 0.000 0.967 165 D CA 0.558 54.558 54.000 0.000 0.000 0.840 165 D CB -0.111 40.687 40.800 -0.003 0.000 0.972 165 D HN 0.191 nan 8.370 nan 0.000 0.482 166 L N 1.088 122.313 121.223 0.003 0.000 2.187 166 L HA -0.122 4.258 4.340 0.068 0.000 0.213 166 L C 2.290 179.164 176.870 0.007 0.000 1.100 166 L CA 1.415 56.259 54.840 0.006 0.000 0.765 166 L CB -0.556 41.502 42.059 -0.002 0.000 0.904 166 L HN 0.147 nan 8.230 nan 0.000 0.437 167 R N -1.078 119.423 120.500 0.003 0.000 2.254 167 R HA 0.024 4.404 4.340 0.068 0.000 0.195 167 R C 1.850 178.153 176.300 0.006 0.000 0.957 167 R CA 0.310 56.411 56.100 0.003 0.000 1.024 167 R CB -0.354 29.945 30.300 -0.002 0.000 0.952 167 R HN 0.211 nan 8.270 nan 0.000 0.484 168 K N 0.915 121.319 120.400 0.006 0.000 2.365 168 K HA 0.091 4.452 4.320 0.068 0.000 0.199 168 K C 1.723 178.330 176.600 0.011 0.000 1.045 168 K CA 0.726 57.017 56.287 0.006 0.000 0.962 168 K CB 0.086 32.588 32.500 0.003 0.000 0.759 168 K HN 0.234 nan 8.250 nan 0.000 0.469 169 I N 0.445 121.025 120.570 0.016 0.000 2.385 169 I HA -0.191 4.020 4.170 0.068 0.000 0.244 169 I C 1.875 178.010 176.117 0.029 0.000 1.089 169 I CA 0.707 62.022 61.300 0.026 0.000 1.410 169 I CB -0.118 37.905 38.000 0.037 0.000 1.117 169 I HN 0.056 nan 8.210 nan 0.000 0.429 170 L N 0.833 122.072 121.223 0.026 0.000 2.351 170 L HA -0.226 4.154 4.340 0.068 0.000 0.220 170 L C 2.302 179.184 176.870 0.020 0.000 1.127 170 L CA 1.332 56.187 54.840 0.025 0.000 0.786 170 L CB -0.529 41.539 42.059 0.015 0.000 0.914 170 L HN 0.355 nan 8.230 nan 0.000 0.443 171 E N -0.610 119.600 120.200 0.016 0.000 2.042 171 E HA 0.001 4.392 4.350 0.068 0.000 0.189 171 E C 1.595 178.204 176.600 0.015 0.000 0.974 171 E CA 0.819 57.227 56.400 0.013 0.000 0.806 171 E CB 0.058 29.763 29.700 0.009 0.000 0.769 171 E HN 0.480 nan 8.360 nan 0.000 0.451 172 G N 0.892 109.702 108.800 0.017 0.000 2.321 172 G HA2 -0.193 3.807 3.960 0.068 0.000 0.174 172 G HA3 -0.193 3.807 3.960 0.068 0.000 0.174 172 G C 0.867 175.776 174.900 0.015 0.000 1.008 172 G CA 0.337 45.447 45.100 0.018 0.000 0.739 172 G HN 0.261 nan 8.290 nan 0.000 0.502 173 S N -0.899 114.808 115.700 0.012 0.000 2.605 173 S HA 0.500 5.011 4.470 0.068 0.000 0.217 173 S C 0.467 175.071 174.600 0.006 0.000 0.958 173 S CA 0.579 58.784 58.200 0.008 0.000 0.919 173 S CB 0.694 63.897 63.200 0.005 0.000 0.780 173 S HN 0.625 nan 8.310 nan 0.000 0.507 174 Q N 2.119 121.926 119.800 0.011 0.000 2.334 174 Q HA 0.300 4.681 4.340 0.068 0.000 0.249 174 Q C -1.141 174.872 176.000 0.021 0.000 0.909 174 Q CA -0.335 55.474 55.803 0.011 0.000 0.823 174 Q CB 1.733 30.476 28.738 0.008 0.000 1.353 174 Q HN 0.450 nan 8.270 nan 0.000 0.433 175 S N 1.344 117.058 115.700 0.023 0.000 2.563 175 S HA 0.122 4.632 4.470 0.068 0.000 0.294 175 S C 0.625 175.250 174.600 0.042 0.000 1.279 175 S CA -0.616 57.605 58.200 0.034 0.000 1.069 175 S CB 1.068 64.294 63.200 0.043 0.000 0.828 175 S HN 0.543 nan 8.310 nan 0.000 0.497 176 V N 2.450 122.392 119.914 0.047 0.000 3.681 176 V HA 0.278 4.439 4.120 0.068 0.000 0.298 176 V C 0.158 176.289 176.094 0.062 0.000 1.097 176 V CA 0.284 62.625 62.300 0.067 0.000 1.125 176 V CB 1.188 33.055 31.823 0.074 0.000 1.140 176 V HN 1.098 nan 8.190 nan 0.000 0.476 177 Q N 1.004 120.856 119.800 0.087 0.000 2.545 177 Q HA 0.516 4.897 4.340 0.068 0.000 0.273 177 Q C -1.081 174.991 176.000 0.120 0.000 0.975 177 Q CA -0.307 55.549 55.803 0.088 0.000 0.876 177 Q CB 1.658 30.459 28.738 0.105 0.000 1.472 177 Q HN 1.154 nan 8.270 nan 0.000 0.389 178 A N 1.243 124.125 122.820 0.102 0.000 2.496 178 A HA 0.503 4.864 4.320 0.068 0.000 0.278 178 A C 1.020 178.689 177.584 0.143 0.000 1.137 178 A CA 1.350 53.464 52.037 0.128 0.000 0.805 178 A CB -0.944 18.110 19.000 0.090 0.000 1.077 178 A HN 1.261 nan 8.150 nan 0.000 0.513 179 G N 1.220 110.109 108.800 0.148 0.000 2.480 179 G HA2 -0.193 3.807 3.960 0.068 0.000 0.193 179 G HA3 -0.193 3.807 3.960 0.068 0.000 0.193 179 G C 0.974 175.921 174.900 0.079 0.000 1.004 179 G CA 0.704 45.862 45.100 0.097 0.000 0.696 179 G HN 1.009 nan 8.290 nan 0.000 0.478 180 T N -1.032 113.588 114.554 0.109 0.000 3.000 180 T HA 0.207 4.598 4.350 0.068 0.000 0.248 180 T C 1.627 176.397 174.700 0.117 0.000 1.034 180 T CA 1.368 63.519 62.100 0.085 0.000 1.060 180 T CB 0.072 68.988 68.868 0.080 0.000 0.983 180 T HN 0.382 nan 8.240 nan 0.000 0.482 181 Y N 2.400 122.714 120.300 0.024 0.000 2.224 181 Y HA 0.036 4.626 4.550 0.068 0.000 0.289 181 Y C 2.028 177.939 175.900 0.017 0.000 1.146 181 Y CA 1.299 59.412 58.100 0.023 0.000 1.182 181 Y CB -0.105 38.373 38.460 0.032 0.000 0.983 181 Y HN 0.135 nan 8.280 nan 0.000 0.524 182 E N 0.301 120.467 120.200 -0.057 0.000 2.463 182 E HA -0.094 4.297 4.350 0.068 0.000 0.201 182 E C 1.068 177.578 176.600 -0.149 0.000 1.045 182 E CA 0.998 57.312 56.400 -0.143 0.000 0.872 182 E CB -0.086 29.604 29.700 -0.016 0.000 0.797 182 E HN 0.573 nan 8.360 nan 0.000 0.538 183 L N -0.111 121.044 121.223 -0.114 0.000 3.298 183 L HA 0.214 4.595 4.340 0.068 0.000 0.296 183 L C 0.460 177.280 176.870 -0.083 0.000 1.237 183 L CA -0.161 54.624 54.840 -0.092 0.000 1.038 183 L CB 0.500 42.528 42.059 -0.051 0.000 1.423 183 L HN -0.111 nan 8.230 nan 0.000 0.605 184 L N 2.314 123.477 121.223 -0.102 0.000 2.376 184 L HA 0.180 4.560 4.340 0.068 0.000 0.250 184 L C -0.359 176.467 176.870 -0.074 0.000 1.335 184 L CA 0.564 55.369 54.840 -0.058 0.000 1.214 184 L CB -0.479 41.575 42.059 -0.009 0.000 1.395 184 L HN 0.179 nan 8.230 nan 0.000 0.424 185 D N 3.060 123.419 120.400 -0.068 0.000 2.736 185 D HA 0.192 4.873 4.640 0.068 0.000 0.243 185 D C -2.037 174.233 176.300 -0.050 0.000 1.304 185 D CA -1.399 52.562 54.000 -0.066 0.000 0.934 185 D CB 3.027 43.773 40.800 -0.091 0.000 1.382 185 D HN -0.022 nan 8.370 nan 0.000 0.571 186 P HA -0.164 nan 4.420 nan 0.000 0.216 186 P C 1.680 178.960 177.300 -0.034 0.000 1.153 186 P CA 0.444 63.526 63.100 -0.030 0.000 0.858 186 P CB 0.603 32.290 31.700 -0.022 0.000 0.789 187 L N 0.048 121.247 121.223 -0.040 0.000 2.056 187 L HA -0.033 4.347 4.340 0.068 0.000 0.207 187 L C 2.542 179.382 176.870 -0.050 0.000 1.078 187 L CA 1.984 56.800 54.840 -0.041 0.000 0.749 187 L CB -1.594 40.440 42.059 -0.042 0.000 0.901 187 L HN -0.088 nan 8.230 nan 0.000 0.433 188 A N -0.069 122.714 122.820 -0.061 0.000 1.883 188 A HA -0.211 4.150 4.320 0.068 0.000 0.217 188 A C 2.276 179.827 177.584 -0.056 0.000 1.186 188 A CA 2.273 54.268 52.037 -0.070 0.000 0.624 188 A CB -0.932 18.018 19.000 -0.083 0.000 0.822 188 A HN 0.512 nan 8.150 nan 0.000 0.444 189 I N -0.459 120.083 120.570 -0.046 0.000 2.179 189 I HA -0.275 3.936 4.170 0.068 0.000 0.242 189 I C 2.569 178.667 176.117 -0.032 0.000 1.088 189 I CA 1.904 63.183 61.300 -0.035 0.000 1.357 189 I CB -0.282 37.701 38.000 -0.028 0.000 1.051 189 I HN 0.415 nan 8.210 nan 0.000 0.409 190 K N 1.284 121.666 120.400 -0.031 0.000 2.063 190 K HA -0.204 4.157 4.320 0.068 0.000 0.208 190 K C 2.132 178.714 176.600 -0.030 0.000 1.048 190 K CA 1.520 57.791 56.287 -0.027 0.000 0.928 190 K CB 0.063 32.548 32.500 -0.025 0.000 0.713 190 K HN 0.176 nan 8.250 nan 0.000 0.442 191 I N 1.668 122.216 120.570 -0.038 0.000 2.202 191 I HA -0.203 4.008 4.170 0.068 0.000 0.242 191 I C 2.585 178.676 176.117 -0.043 0.000 1.091 191 I CA 1.128 62.403 61.300 -0.042 0.000 1.368 191 I CB -1.255 36.713 38.000 -0.053 0.000 1.058 191 I HN 0.189 nan 8.210 nan 0.000 0.410 192 V N -0.963 118.924 119.914 -0.045 0.000 2.515 192 V HA -0.177 3.984 4.120 0.068 0.000 0.250 192 V C 2.107 178.182 176.094 -0.031 0.000 1.058 192 V CA 1.461 63.736 62.300 -0.041 0.000 1.064 192 V CB -0.861 30.937 31.823 -0.042 0.000 0.675 192 V HN 0.369 nan 8.190 nan 0.000 0.461 193 E N 1.342 121.526 120.200 -0.028 0.000 2.046 193 E HA -0.171 4.219 4.350 0.068 0.000 0.190 193 E C 2.448 179.036 176.600 -0.021 0.000 0.982 193 E CA 1.465 57.852 56.400 -0.021 0.000 0.800 193 E CB -0.260 29.429 29.700 -0.018 0.000 0.756 193 E HN 0.796 nan 8.360 nan 0.000 0.449 194 R N 0.283 120.769 120.500 -0.022 0.000 2.148 194 R HA 0.035 4.416 4.340 0.068 0.000 0.227 194 R C 1.642 177.929 176.300 -0.022 0.000 1.103 194 R CA 1.469 57.557 56.100 -0.020 0.000 0.983 194 R CB -0.060 30.227 30.300 -0.020 0.000 0.874 194 R HN -0.111 nan 8.270 nan 0.000 0.451 195 S N 0.053 115.738 115.700 -0.026 0.000 2.540 195 S HA 0.189 4.700 4.470 0.068 0.000 0.218 195 S C -0.517 174.067 174.600 -0.026 0.000 0.977 195 S CA -0.388 57.796 58.200 -0.027 0.000 0.918 195 S CB 0.295 63.474 63.200 -0.035 0.000 0.806 195 S HN 0.323 nan 8.310 nan 0.000 0.496 196 K N 1.329 121.714 120.400 -0.024 0.000 3.653 196 K HA -0.163 4.197 4.320 0.068 0.000 0.275 196 K C -0.985 175.600 176.600 -0.024 0.000 0.962 196 K CA 0.380 56.654 56.287 -0.022 0.000 0.773 196 K CB -1.665 30.825 32.500 -0.018 0.000 1.463 196 K HN 0.413 nan 8.250 nan 0.000 0.450 197 I N 1.190 121.743 120.570 -0.029 0.000 2.315 197 I HA 0.180 4.391 4.170 0.068 0.000 0.291 197 I C 0.855 176.956 176.117 -0.027 0.000 1.006 197 I CA -0.665 60.616 61.300 -0.032 0.000 1.265 197 I CB 1.201 39.174 38.000 -0.045 0.000 1.387 197 I HN 0.194 nan 8.210 nan 0.000 0.475 198 R N 5.079 125.567 120.500 -0.021 0.000 2.491 198 R HA 0.472 4.853 4.340 0.068 0.000 0.283 198 R C -1.179 175.111 176.300 -0.016 0.000 1.072 198 R CA -0.242 55.848 56.100 -0.016 0.000 1.048 198 R CB 0.862 31.155 30.300 -0.011 0.000 0.983 198 R HN 0.454 nan 8.270 nan 0.000 0.450 199 V N 6.587 126.492 119.914 -0.015 0.000 2.495 199 V HA 0.400 4.561 4.120 0.068 0.000 0.298 199 V C -0.114 175.973 176.094 -0.010 0.000 1.031 199 V CA -0.668 61.621 62.300 -0.017 0.000 0.871 199 V CB 1.791 33.600 31.823 -0.023 0.000 0.988 199 V HN 0.674 nan 8.190 nan 0.000 0.432 200 I N 4.846 125.410 120.570 -0.010 0.000 2.382 200 I HA 0.416 4.627 4.170 0.068 0.000 0.286 200 I C -0.549 175.561 176.117 -0.012 0.000 1.002 200 I CA -0.760 60.535 61.300 -0.008 0.000 1.135 200 I CB 1.960 39.959 38.000 -0.002 0.000 1.288 200 I HN 0.271 nan 8.210 nan 0.000 0.448 201 V N 7.688 127.592 119.914 -0.017 0.000 2.383 201 V HA 0.512 4.673 4.120 0.068 0.000 0.275 201 V C 0.152 176.229 176.094 -0.029 0.000 1.036 201 V CA -0.268 62.021 62.300 -0.019 0.000 0.889 201 V CB 1.125 32.935 31.823 -0.022 0.000 0.985 201 V HN 0.810 nan 8.190 nan 0.000 0.459 202 M N 2.931 122.520 119.600 -0.019 0.000 2.843 202 M HA 0.589 5.109 4.480 0.068 0.000 0.273 202 M C -0.781 175.500 176.300 -0.032 0.000 1.286 202 M CA -0.710 54.573 55.300 -0.028 0.000 0.807 202 M CB 1.220 33.809 32.600 -0.018 0.000 1.684 202 M HN 0.245 nan 8.290 nan 0.000 0.458 203 N N 0.610 119.278 118.700 -0.054 0.000 2.472 203 N HA 0.189 4.969 4.740 0.068 0.000 0.277 203 N C -0.292 175.182 175.510 -0.060 0.000 1.081 203 N CA -0.204 52.771 53.050 -0.125 0.000 0.973 203 N CB 0.769 39.184 38.487 -0.120 0.000 1.105 203 N HN 0.863 nan 8.380 nan 0.000 0.470 204 Y N 2.629 122.956 120.300 0.045 0.000 2.632 204 Y HA 0.208 4.799 4.550 0.068 0.000 0.301 204 Y C 1.403 177.359 175.900 0.093 0.000 1.172 204 Y CA 0.294 58.422 58.100 0.048 0.000 1.328 204 Y CB -0.272 38.228 38.460 0.066 0.000 1.016 204 Y HN 0.436 nan 8.280 nan 0.000 0.529 205 R N 0.838 121.417 120.500 0.132 0.000 2.297 205 R HA 0.122 4.502 4.340 0.068 0.000 0.197 205 R C 0.813 177.165 176.300 0.086 0.000 0.943 205 R CA 0.390 56.575 56.100 0.141 0.000 1.038 205 R CB 0.054 30.378 30.300 0.040 0.000 0.957 205 R HN 0.361 nan 8.270 nan 0.000 0.484 206 K N 0.459 120.897 120.400 0.063 0.000 2.399 206 K HA 0.189 4.550 4.320 0.068 0.000 0.204 206 K C 1.184 177.809 176.600 0.042 0.000 1.023 206 K CA -0.152 56.157 56.287 0.038 0.000 1.127 206 K CB 0.502 33.009 32.500 0.012 0.000 0.856 206 K HN 0.050 nan 8.250 nan 0.000 0.514 207 L N 1.678 122.942 121.223 0.068 0.000 2.081 207 L HA -0.279 4.102 4.340 0.068 0.000 0.212 207 L C 1.785 178.674 176.870 0.032 0.000 1.080 207 L CA 1.415 56.284 54.840 0.048 0.000 0.754 207 L CB -0.708 41.386 42.059 0.058 0.000 0.893 207 L HN 0.411 nan 8.230 nan 0.000 0.433 208 N N 0.490 119.213 118.700 0.039 0.000 2.519 208 N HA -0.215 4.566 4.740 0.068 0.000 0.186 208 N C 1.279 176.795 175.510 0.010 0.000 1.062 208 N CA 1.131 54.196 53.050 0.026 0.000 0.910 208 N CB -0.275 38.230 38.487 0.030 0.000 0.958 208 N HN 0.323 nan 8.380 nan 0.000 0.445 209 R N -0.508 119.997 120.500 0.008 0.000 2.629 209 R HA 0.344 4.725 4.340 0.068 0.000 0.386 209 R C 1.048 177.340 176.300 -0.012 0.000 1.071 209 R CA -0.212 55.885 56.100 -0.005 0.000 1.104 209 R CB -0.017 30.282 30.300 -0.001 0.000 1.370 209 R HN 0.195 nan 8.270 nan 0.000 0.574 210 I N 0.790 121.354 120.570 -0.011 0.000 2.423 210 I HA -0.270 3.940 4.170 0.068 0.000 0.254 210 I C 1.635 177.730 176.117 -0.038 0.000 1.151 210 I CA 1.533 62.825 61.300 -0.015 0.000 1.421 210 I CB 0.192 38.189 38.000 -0.006 0.000 1.079 210 I HN 0.231 nan 8.210 nan 0.000 0.431 211 I N 0.459 120.992 120.570 -0.062 0.000 2.252 211 I HA -0.269 3.942 4.170 0.068 0.000 0.245 211 I C 1.978 178.050 176.117 -0.075 0.000 1.102 211 I CA 1.181 62.417 61.300 -0.106 0.000 1.385 211 I CB -0.713 37.206 38.000 -0.134 0.000 1.064 211 I HN 0.249 nan 8.210 nan 0.000 0.414 212 D N 1.252 121.623 120.400 -0.048 0.000 2.123 212 D HA -0.162 4.519 4.640 0.068 0.000 0.196 212 D C 2.301 178.585 176.300 -0.025 0.000 0.992 212 D CA 1.287 55.267 54.000 -0.033 0.000 0.833 212 D CB 0.002 40.789 40.800 -0.022 0.000 0.954 212 D HN 0.240 nan 8.370 nan 0.000 0.455 213 I N 1.304 121.861 120.570 -0.022 0.000 2.099 213 I HA -0.253 3.958 4.170 0.068 0.000 0.239 213 I C 2.687 178.799 176.117 -0.009 0.000 1.066 213 I CA 0.961 62.252 61.300 -0.014 0.000 1.324 213 I CB -1.197 36.797 38.000 -0.009 0.000 1.037 213 I HN 0.052 nan 8.210 nan 0.000 0.401 214 L N 0.082 121.298 121.223 -0.011 0.000 2.261 214 L HA -0.224 4.157 4.340 0.068 0.000 0.216 214 L C 2.457 179.331 176.870 0.007 0.000 1.114 214 L CA 1.340 56.185 54.840 0.009 0.000 0.777 214 L CB -0.506 41.558 42.059 0.008 0.000 0.910 214 L HN 0.281 nan 8.230 nan 0.000 0.440 215 K N -0.881 119.512 120.400 -0.013 0.000 2.099 215 K HA 0.149 4.509 4.320 0.068 0.000 0.203 215 K C 1.394 177.990 176.600 -0.006 0.000 1.047 215 K CA 0.866 57.148 56.287 -0.009 0.000 0.963 215 K CB 0.221 32.708 32.500 -0.022 0.000 0.759 215 K HN 0.308 nan 8.250 nan 0.000 0.451 216 G N 0.918 109.712 108.800 -0.009 0.000 2.273 216 G HA2 -0.167 3.834 3.960 0.068 0.000 0.162 216 G HA3 -0.167 3.834 3.960 0.068 0.000 0.162 216 G C 0.047 174.942 174.900 -0.008 0.000 1.006 216 G CA -0.271 44.824 45.100 -0.008 0.000 0.704 216 G HN 0.243 nan 8.290 nan 0.000 0.487 217 E N 0.273 120.467 120.200 -0.011 0.000 2.382 217 E HA 0.322 4.712 4.350 0.068 0.000 0.190 217 E C 0.411 177.005 176.600 -0.009 0.000 1.125 217 E CA 0.561 56.955 56.400 -0.010 0.000 0.929 217 E CB 0.317 30.009 29.700 -0.012 0.000 1.053 217 E HN 0.439 nan 8.360 nan 0.000 0.475 218 E N -0.570 119.624 120.200 -0.010 0.000 2.390 218 E HA 0.156 4.547 4.350 0.068 0.000 0.280 218 E C -1.264 175.328 176.600 -0.014 0.000 0.992 218 E CA -0.697 55.697 56.400 -0.010 0.000 0.790 218 E CB 1.505 31.199 29.700 -0.011 0.000 1.248 218 E HN -0.152 nan 8.360 nan 0.000 0.447 219 V N 3.077 122.982 119.914 -0.016 0.000 2.673 219 V HA 0.492 4.653 4.120 0.068 0.000 0.303 219 V C 0.243 176.313 176.094 -0.040 0.000 1.046 219 V CA 1.263 63.546 62.300 -0.028 0.000 1.126 219 V CB 0.026 31.833 31.823 -0.027 0.000 0.934 219 V HN 0.810 nan 8.190 nan 0.000 0.487 220 S N 3.124 118.791 115.700 -0.056 0.000 2.690 220 S HA 0.424 4.935 4.470 0.068 0.000 0.264 220 S C -1.062 173.497 174.600 -0.067 0.000 1.040 220 S CA -0.832 57.330 58.200 -0.063 0.000 0.869 220 S CB 1.258 64.436 63.200 -0.036 0.000 1.132 220 S HN 0.637 nan 8.310 nan 0.000 0.474 221 S N 0.287 115.949 115.700 -0.063 0.000 2.526 221 S HA 0.704 5.214 4.470 0.068 0.000 0.293 221 S C -0.829 173.766 174.600 -0.008 0.000 1.092 221 S CA -0.760 57.413 58.200 -0.045 0.000 0.980 221 S CB 0.973 64.122 63.200 -0.084 0.000 1.048 221 S HN 0.647 nan 8.310 nan 0.000 0.483 222 I N 2.901 123.490 120.570 0.033 0.000 2.354 222 I HA 0.428 4.639 4.170 0.068 0.000 0.292 222 I C -0.764 175.384 176.117 0.051 0.000 0.989 222 I CA -0.564 60.758 61.300 0.036 0.000 1.188 222 I CB 1.164 39.184 38.000 0.033 0.000 1.342 222 I HN 0.458 nan 8.210 nan 0.000 0.457 223 I N 5.941 126.524 120.570 0.022 0.000 2.328 223 I HA 0.267 4.477 4.170 0.068 0.000 0.287 223 I C 0.137 176.262 176.117 0.013 0.000 1.012 223 I CA -0.401 60.911 61.300 0.020 0.000 1.195 223 I CB 1.122 39.123 38.000 0.002 0.000 1.350 223 I HN 0.608 nan 8.210 nan 0.000 0.464 224 E N 8.958 129.172 120.200 0.024 0.000 2.200 224 E HA 0.329 4.720 4.350 0.068 0.000 0.283 224 E C -2.314 174.289 176.600 0.004 0.000 1.015 224 E CA -2.034 54.372 56.400 0.009 0.000 0.819 224 E CB 1.277 30.985 29.700 0.013 0.000 1.081 224 E HN 0.266 nan 8.360 nan 0.000 0.397 225 P HA 0.017 nan 4.420 nan 0.000 0.276 225 P C -0.666 176.630 177.300 -0.006 0.000 1.230 225 P CA -0.098 62.997 63.100 -0.009 0.000 0.776 225 P CB 1.072 32.763 31.700 -0.015 0.000 0.888 226 V N 0.000 119.911 119.914 -0.005 0.000 2.409 226 V HA 0.000 4.161 4.120 0.068 0.000 0.244 226 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 226 V CB 0.000 31.824 31.823 0.001 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556