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 3g4h_1_A DATA FIRST_RESID 3 DATA SEQUENCE SIKIECVLPE NCRCGESPVW EEVSNSLLFV DIPAKKVCRW DSFTKQVQRV DATA SEQUENCE TMDAPVSSVA LRQSGGYVAT IGTKFCALNW KEQSAVVLAT VDNDKKNNRF DATA SEQUENCE NDGKVDPAGR YFAGTMAEET APAVLERHQG ALYSLFPDHH VKKYFDQVDI DATA SEQUENCE SNGLDWSLDH KIFYYIDSLS YSVDAFDYDL QTGQISNRRS VYKLEKEEQI DATA SEQUENCE PDGMCIDAEG KLWVACYNGG RVIRLDPVTG KRLQTVKLPV DKTTSCCFGG DATA SEQUENCE KNYSEMYVTC ARDGMDPEGL LRQPEAGGIF KITGLGVKGI APYSYAG 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.596 174.600 -0.006 0.000 1.055 3 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 3 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 4 I N 2.953 123.518 120.570 -0.009 0.000 2.359 4 I HA 0.483 4.658 4.170 0.007 0.000 0.294 4 I C 0.014 176.115 176.117 -0.025 0.000 0.987 4 I CA -0.670 60.617 61.300 -0.020 0.000 1.225 4 I CB 1.731 39.722 38.000 -0.016 0.000 1.366 4 I HN 0.395 nan 8.210 nan 0.000 0.466 5 K N 6.880 127.258 120.400 -0.037 0.000 2.274 5 K HA 0.640 4.965 4.320 0.007 0.000 0.262 5 K C -1.228 175.347 176.600 -0.041 0.000 0.961 5 K CA -0.514 55.754 56.287 -0.032 0.000 0.833 5 K CB 1.428 33.911 32.500 -0.028 0.000 1.102 5 K HN 0.526 nan 8.250 nan 0.000 0.436 6 I N 4.563 125.124 120.570 -0.016 0.000 2.378 6 I HA 0.251 4.426 4.170 0.007 0.000 0.291 6 I C -0.371 175.785 176.117 0.065 0.000 0.992 6 I CA -0.526 60.782 61.300 0.014 0.000 1.154 6 I CB 1.665 39.670 38.000 0.008 0.000 1.315 6 I HN 0.661 nan 8.210 nan 0.000 0.448 7 E N 4.873 125.116 120.200 0.072 0.000 2.340 7 E HA 0.370 4.724 4.350 0.007 0.000 0.273 7 E C -1.467 175.059 176.600 -0.124 0.000 0.891 7 E CA -0.928 55.481 56.400 0.015 0.000 0.757 7 E CB 2.074 31.751 29.700 -0.038 0.000 1.231 7 E HN 0.511 nan 8.360 nan 0.000 0.439 8 C N 3.335 122.409 119.300 -0.376 0.000 2.464 8 C HA 0.220 4.685 4.460 0.007 0.000 0.370 8 C C 1.652 176.349 174.990 -0.487 0.000 1.267 8 C CA -0.024 58.460 59.018 -0.891 0.000 1.781 8 C CB -0.768 26.446 27.740 -0.876 0.000 2.431 8 C HN 0.666 nan 8.230 nan 0.000 0.556 9 V N 4.536 124.166 119.914 -0.472 0.000 2.725 9 V HA 0.253 4.377 4.120 0.007 0.000 0.247 9 V C 0.363 176.197 176.094 -0.434 0.000 1.058 9 V CA 0.932 63.014 62.300 -0.362 0.000 1.080 9 V CB -0.383 31.220 31.823 -0.368 0.000 0.713 9 V HN 0.697 nan 8.190 nan 0.000 0.465 10 L N 2.560 123.455 121.223 -0.547 0.000 2.518 10 L HA 0.634 4.979 4.340 0.007 0.000 0.262 10 L C -2.926 173.737 176.870 -0.345 0.000 0.982 10 L CA -1.646 52.930 54.840 -0.441 0.000 0.873 10 L CB 2.145 43.811 42.059 -0.656 0.000 1.198 10 L HN -0.040 nan 8.230 nan 0.000 0.427 11 P HA 0.146 nan 4.420 nan 0.000 0.231 11 P C -0.030 177.215 177.300 -0.092 0.000 1.811 11 P CA -0.026 62.964 63.100 -0.182 0.000 1.051 11 P CB 0.812 32.431 31.700 -0.135 0.000 1.951 12 E N 2.464 122.613 120.200 -0.085 0.000 2.481 12 E HA -0.061 4.293 4.350 0.007 0.000 0.195 12 E C 0.312 176.930 176.600 0.030 0.000 1.047 12 E CA 0.157 56.562 56.400 0.007 0.000 0.867 12 E CB -0.622 29.108 29.700 0.052 0.000 0.858 12 E HN 0.103 nan 8.360 nan 0.000 0.513 13 N N -0.201 118.503 118.700 0.006 0.000 2.716 13 N HA -0.215 4.529 4.740 0.007 0.000 0.250 13 N C -0.945 174.597 175.510 0.054 0.000 1.033 13 N CA 0.963 54.030 53.050 0.029 0.000 0.727 13 N CB -2.507 35.996 38.487 0.026 0.000 0.950 13 N HN 0.224 nan 8.380 nan 0.000 0.541 14 C N 0.193 119.536 119.300 0.070 0.000 2.657 14 C HA 0.078 4.542 4.460 0.007 0.000 0.420 14 C C 2.272 177.312 174.990 0.084 0.000 1.323 14 C CA -0.565 58.512 59.018 0.098 0.000 1.894 14 C CB 0.436 28.252 27.740 0.127 0.000 2.681 14 C HN 0.437 nan 8.230 nan 0.000 0.613 15 R N 0.940 121.489 120.500 0.081 0.000 2.073 15 R HA -0.075 4.269 4.340 0.007 0.000 0.234 15 R C 0.798 177.152 176.300 0.089 0.000 1.134 15 R CA 1.330 57.474 56.100 0.074 0.000 0.952 15 R CB -0.132 30.206 30.300 0.062 0.000 0.850 15 R HN 0.726 nan 8.270 nan 0.000 0.433 16 C N 1.591 120.949 119.300 0.097 0.000 3.233 16 C HA 0.458 4.923 4.460 0.007 0.000 0.299 16 C C 0.281 175.344 174.990 0.123 0.000 1.060 16 C CA -0.983 58.100 59.018 0.109 0.000 1.382 16 C CB -0.026 27.767 27.740 0.087 0.000 1.828 16 C HN 0.527 nan 8.230 nan 0.000 0.530 17 G N 3.828 112.705 108.800 0.128 0.000 2.398 17 G HA2 0.505 4.470 3.960 0.007 0.000 0.246 17 G HA3 0.505 4.470 3.960 0.007 0.000 0.246 17 G C -0.348 174.639 174.900 0.144 0.000 1.289 17 G CA 0.453 45.645 45.100 0.154 0.000 0.869 17 G HN 0.760 nan 8.290 nan 0.000 0.543 18 E N 0.181 120.492 120.200 0.186 0.000 2.459 18 E HA 0.432 4.787 4.350 0.007 0.000 0.275 18 E C 0.191 176.901 176.600 0.184 0.000 0.987 18 E CA -0.771 55.721 56.400 0.153 0.000 0.828 18 E CB 1.722 31.495 29.700 0.122 0.000 1.428 18 E HN 0.510 nan 8.360 nan 0.000 0.457 19 S N 1.001 116.793 115.700 0.154 0.000 3.631 19 S HA -0.102 4.372 4.470 0.007 0.000 0.366 19 S C -2.424 172.282 174.600 0.177 0.000 0.993 19 S CA 0.180 58.476 58.200 0.161 0.000 1.167 19 S CB -0.947 62.343 63.200 0.150 0.000 0.909 19 S HN 0.197 nan 8.310 nan 0.000 0.478 20 P HA 0.327 nan 4.420 nan 0.000 0.267 20 P C -0.454 176.955 177.300 0.180 0.000 1.209 20 P CA -0.012 63.201 63.100 0.188 0.000 0.763 20 P CB 1.025 32.814 31.700 0.149 0.000 0.816 21 V N 4.461 124.474 119.914 0.165 0.000 2.760 21 V HA 0.314 4.438 4.120 0.007 0.000 0.309 21 V C -0.532 175.673 176.094 0.184 0.000 1.077 21 V CA -0.721 61.678 62.300 0.166 0.000 0.910 21 V CB 2.849 34.725 31.823 0.089 0.000 1.008 21 V HN 0.659 nan 8.190 nan 0.000 0.424 22 W N 4.337 125.678 121.300 0.067 0.000 2.332 22 W HA 0.438 5.102 4.660 0.007 0.000 0.306 22 W C -0.072 176.476 176.519 0.050 0.000 1.149 22 W CA -0.333 57.042 57.345 0.051 0.000 1.271 22 W CB 1.265 30.832 29.460 0.178 0.000 1.243 22 W HN 0.778 nan 8.180 nan 0.000 0.459 23 E N 4.739 124.540 120.200 -0.665 0.000 1.986 23 E HA -0.041 4.313 4.350 0.007 0.000 0.264 23 E C 1.360 177.508 176.600 -0.753 0.000 1.023 23 E CA -0.025 56.051 56.400 -0.541 0.000 0.834 23 E CB 0.618 30.080 29.700 -0.397 0.000 1.111 23 E HN 0.668 nan 8.360 nan 0.000 0.417 24 E N 2.891 122.868 120.200 -0.372 0.000 2.204 24 E HA -0.169 4.185 4.350 0.007 0.000 0.194 24 E C 1.592 178.114 176.600 -0.129 0.000 0.989 24 E CA 1.346 57.666 56.400 -0.133 0.000 0.824 24 E CB -0.192 29.649 29.700 0.235 0.000 0.756 24 E HN 0.426 nan 8.360 nan 0.000 0.477 25 V N 0.124 119.957 119.914 -0.134 0.000 2.913 25 V HA -0.054 4.070 4.120 0.007 0.000 0.260 25 V C 1.930 177.945 176.094 -0.132 0.000 1.098 25 V CA 1.568 63.813 62.300 -0.092 0.000 1.121 25 V CB -0.244 31.532 31.823 -0.079 0.000 0.714 25 V HN 0.402 nan 8.190 nan 0.000 0.487 26 S N -1.490 114.063 115.700 -0.245 0.000 2.847 26 S HA 0.233 4.708 4.470 0.007 0.000 0.254 26 S C 0.339 174.688 174.600 -0.419 0.000 1.039 26 S CA 0.222 58.268 58.200 -0.258 0.000 1.113 26 S CB -0.837 62.216 63.200 -0.245 0.000 1.092 26 S HN 0.619 nan 8.310 nan 0.000 0.620 27 N N 1.199 119.552 118.700 -0.578 0.000 2.714 27 N HA -0.139 4.605 4.740 0.007 0.000 0.253 27 N C -0.979 173.858 175.510 -1.122 0.000 1.024 27 N CA 1.031 53.593 53.050 -0.814 0.000 0.726 27 N CB -1.555 36.507 38.487 -0.710 0.000 0.908 27 N HN 0.417 nan 8.380 nan 0.000 0.542 28 S N -0.084 114.843 115.700 -1.288 0.000 2.532 28 S HA 0.680 5.155 4.470 0.007 0.000 0.301 28 S C -0.475 173.515 174.600 -1.017 0.000 1.083 28 S CA -0.786 56.841 58.200 -0.955 0.000 1.025 28 S CB 2.078 64.915 63.200 -0.605 0.000 1.056 28 S HN 0.316 nan 8.310 nan 0.000 0.494 29 L N 3.331 124.327 121.223 -0.379 0.000 2.295 29 L HA 0.634 4.979 4.340 0.007 0.000 0.285 29 L C -1.370 175.515 176.870 0.025 0.000 1.035 29 L CA -0.286 54.523 54.840 -0.051 0.000 0.806 29 L CB 0.666 42.816 42.059 0.150 0.000 1.214 29 L HN 0.549 nan 8.230 nan 0.000 0.426 30 L N 5.573 126.759 121.223 -0.062 0.000 2.352 30 L HA 0.726 5.070 4.340 0.007 0.000 0.269 30 L C -0.604 176.358 176.870 0.153 0.000 1.034 30 L CA -0.219 54.544 54.840 -0.128 0.000 0.806 30 L CB 1.494 43.336 42.059 -0.362 0.000 1.244 30 L HN 0.697 nan 8.230 nan 0.000 0.447 31 F N -0.324 119.584 119.950 -0.070 0.000 2.807 31 F HA 0.758 5.289 4.527 0.007 0.000 0.316 31 F C -1.222 174.584 175.800 0.010 0.000 1.162 31 F CA -1.333 56.662 58.000 -0.009 0.000 0.910 31 F CB 0.819 39.825 39.000 0.010 0.000 1.314 31 F HN 0.294 nan 8.300 nan 0.000 0.454 32 V N -1.141 118.889 119.914 0.193 0.000 3.046 32 V HA 0.803 4.927 4.120 0.007 0.000 0.316 32 V C -1.767 174.446 176.094 0.197 0.000 1.104 32 V CA -0.477 61.878 62.300 0.092 0.000 1.006 32 V CB 1.876 33.749 31.823 0.083 0.000 1.058 32 V HN 0.973 nan 8.190 nan 0.000 0.440 33 D N 0.929 121.402 120.400 0.122 0.000 2.420 33 D HA 0.468 5.113 4.640 0.007 0.000 0.255 33 D C 0.838 177.191 176.300 0.088 0.000 1.185 33 D CA -0.443 53.638 54.000 0.134 0.000 0.904 33 D CB 1.097 41.980 40.800 0.137 0.000 1.102 33 D HN 0.553 nan 8.370 nan 0.000 0.534 34 I N 3.911 124.532 120.570 0.085 0.000 2.113 34 I HA -0.109 4.065 4.170 0.007 0.000 0.238 34 I C -0.500 175.647 176.117 0.049 0.000 1.070 34 I CA 0.791 62.130 61.300 0.064 0.000 1.332 34 I CB -1.111 36.924 38.000 0.058 0.000 1.044 34 I HN 0.383 nan 8.210 nan 0.000 0.402 35 P HA -0.087 nan 4.420 nan 0.000 0.223 35 P C 1.202 178.523 177.300 0.034 0.000 1.151 35 P CA 1.520 64.642 63.100 0.036 0.000 0.787 35 P CB 0.010 31.731 31.700 0.036 0.000 0.788 36 A N 0.415 123.260 122.820 0.041 0.000 2.209 36 A HA -0.040 4.284 4.320 0.007 0.000 0.212 36 A C 1.150 178.749 177.584 0.025 0.000 1.158 36 A CA 0.785 52.843 52.037 0.034 0.000 0.742 36 A CB -1.070 17.956 19.000 0.043 0.000 0.790 36 A HN 0.156 nan 8.150 nan 0.000 0.472 37 K N -1.400 119.017 120.400 0.028 0.000 3.160 37 K HA -0.182 4.143 4.320 0.007 0.000 0.280 37 K C -0.637 175.971 176.600 0.013 0.000 1.154 37 K CA 1.346 57.646 56.287 0.021 0.000 0.822 37 K CB -1.482 31.025 32.500 0.013 0.000 1.239 37 K HN 0.643 nan 8.250 nan 0.000 0.489 38 K N 0.818 121.227 120.400 0.014 0.000 2.138 38 K HA 0.491 4.816 4.320 0.007 0.000 0.263 38 K C -0.022 176.571 176.600 -0.012 0.000 0.965 38 K CA -0.867 55.416 56.287 -0.007 0.000 0.868 38 K CB 2.192 34.683 32.500 -0.015 0.000 1.083 38 K HN -0.151 nan 8.250 nan 0.000 0.443 39 V N 2.293 122.205 119.914 -0.003 0.000 2.472 39 V HA 0.308 4.433 4.120 0.007 0.000 0.290 39 V C -0.216 175.896 176.094 0.029 0.000 1.037 39 V CA -0.752 61.559 62.300 0.019 0.000 0.908 39 V CB 1.180 33.113 31.823 0.184 0.000 0.985 39 V HN 0.889 nan 8.190 nan 0.000 0.454 40 C N 4.279 123.410 119.300 -0.282 0.000 2.779 40 C HA 0.820 5.285 4.460 0.007 0.000 0.314 40 C C -0.026 174.684 174.990 -0.467 0.000 1.231 40 C CA -0.913 57.855 59.018 -0.417 0.000 1.652 40 C CB 1.881 29.021 27.740 -1.001 0.000 2.198 40 C HN 0.968 nan 8.230 nan 0.000 0.483 41 R N 0.864 121.236 120.500 -0.214 0.000 2.512 41 R HA 0.321 4.665 4.340 0.007 0.000 0.291 41 R C -2.366 173.955 176.300 0.036 0.000 1.097 41 R CA -0.232 55.735 56.100 -0.222 0.000 0.940 41 R CB 1.077 31.043 30.300 -0.555 0.000 1.198 41 R HN 0.898 nan 8.270 nan 0.000 0.429 42 W N 6.575 127.826 121.300 -0.081 0.000 2.318 42 W HA 0.290 4.955 4.660 0.007 0.000 0.315 42 W C -0.876 175.585 176.519 -0.096 0.000 1.033 42 W CA -0.803 56.547 57.345 0.009 0.000 1.275 42 W CB 1.227 30.782 29.460 0.159 0.000 1.250 42 W HN 0.431 nan 8.180 nan 0.000 0.421 43 D N 3.694 123.731 120.400 -0.604 0.000 2.336 43 D HA -0.011 4.634 4.640 0.007 0.000 0.249 43 D C 1.393 177.001 176.300 -1.153 0.000 1.213 43 D CA 0.449 54.024 54.000 -0.707 0.000 0.870 43 D CB 1.379 41.954 40.800 -0.374 0.000 1.076 43 D HN 0.528 nan 8.370 nan 0.000 0.483 44 S N 3.257 118.246 115.700 -1.184 0.000 2.469 44 S HA -0.137 4.337 4.470 0.007 0.000 0.238 44 S C 1.795 176.130 174.600 -0.442 0.000 0.998 44 S CA 0.580 58.107 58.200 -1.121 0.000 0.957 44 S CB -0.378 62.530 63.200 -0.488 0.000 0.764 44 S HN 0.587 nan 8.310 nan 0.000 0.514 45 F N 2.151 121.917 119.950 -0.306 0.000 2.164 45 F HA 0.010 4.541 4.527 0.008 0.000 0.287 45 F C 3.256 178.978 175.800 -0.131 0.000 1.086 45 F CA 0.807 58.717 58.000 -0.150 0.000 1.249 45 F CB -0.624 38.313 39.000 -0.105 0.000 1.059 45 F HN 0.352 nan 8.300 nan 0.000 0.490 46 T N -2.700 111.872 114.554 0.029 0.000 3.023 46 T HA -0.065 4.289 4.350 0.007 0.000 0.266 46 T C 0.849 175.539 174.700 -0.016 0.000 1.093 46 T CA 0.688 62.787 62.100 -0.001 0.000 1.129 46 T CB -0.088 68.770 68.868 -0.017 0.000 0.899 46 T HN 0.101 nan 8.240 nan 0.000 0.491 47 K N -0.177 120.145 120.400 -0.131 0.000 3.391 47 K HA -0.109 4.215 4.320 0.007 0.000 0.307 47 K C -0.561 176.099 176.600 0.100 0.000 1.304 47 K CA 0.717 57.010 56.287 0.009 0.000 0.904 47 K CB -2.147 30.506 32.500 0.254 0.000 1.293 47 K HN 0.520 nan 8.250 nan 0.000 0.470 48 Q N 0.430 120.219 119.800 -0.019 0.000 2.235 48 Q HA 0.521 4.865 4.340 0.007 0.000 0.250 48 Q C 0.055 176.137 176.000 0.137 0.000 0.909 48 Q CA -0.525 55.328 55.803 0.083 0.000 0.910 48 Q CB 2.180 30.941 28.738 0.040 0.000 1.223 48 Q HN 0.120 nan 8.270 nan 0.000 0.432 49 V N 2.520 122.571 119.914 0.228 0.000 2.513 49 V HA 0.402 4.526 4.120 0.007 0.000 0.299 49 V C -0.894 175.303 176.094 0.171 0.000 1.035 49 V CA -0.364 62.087 62.300 0.252 0.000 0.889 49 V CB 1.690 33.724 31.823 0.352 0.000 0.988 49 V HN 0.762 nan 8.190 nan 0.000 0.440 50 Q N 5.639 125.556 119.800 0.195 0.000 2.297 50 Q HA 0.714 5.058 4.340 0.007 0.000 0.268 50 Q C -1.166 174.965 176.000 0.218 0.000 1.045 50 Q CA -0.846 55.084 55.803 0.212 0.000 0.861 50 Q CB 2.472 31.423 28.738 0.355 0.000 1.344 50 Q HN 0.722 nan 8.270 nan 0.000 0.452 51 R N 0.511 121.046 120.500 0.059 0.000 2.538 51 R HA 0.515 4.859 4.340 0.007 0.000 0.292 51 R C -1.417 174.753 176.300 -0.216 0.000 1.008 51 R CA -0.598 55.480 56.100 -0.037 0.000 0.896 51 R CB 1.841 32.127 30.300 -0.023 0.000 1.187 51 R HN 0.304 nan 8.270 nan 0.000 0.440 52 V N 2.002 121.729 119.914 -0.312 0.000 2.513 52 V HA 0.419 4.543 4.120 0.007 0.000 0.299 52 V C 0.092 176.096 176.094 -0.150 0.000 1.035 52 V CA -0.650 61.445 62.300 -0.341 0.000 0.889 52 V CB 2.015 33.497 31.823 -0.568 0.000 0.988 52 V HN 0.723 nan 8.190 nan 0.000 0.440 53 T N 6.299 120.785 114.554 -0.112 0.000 2.795 53 T HA 0.588 4.942 4.350 0.007 0.000 0.282 53 T C -0.017 174.654 174.700 -0.047 0.000 0.980 53 T CA -0.525 61.540 62.100 -0.058 0.000 1.012 53 T CB 1.010 69.851 68.868 -0.045 0.000 0.936 53 T HN 0.397 nan 8.240 nan 0.000 0.457 54 M N 2.358 121.944 119.600 -0.022 0.000 2.527 54 M HA 0.340 4.824 4.480 0.007 0.000 0.283 54 M C 1.095 177.392 176.300 -0.004 0.000 1.188 54 M CA -1.037 54.257 55.300 -0.010 0.000 0.941 54 M CB 0.487 33.093 32.600 0.009 0.000 1.498 54 M HN 0.622 nan 8.290 nan 0.000 0.510 55 D N -0.648 119.753 120.400 0.001 0.000 2.340 55 D HA 0.350 4.994 4.640 0.007 0.000 0.220 55 D C -0.065 176.239 176.300 0.006 0.000 1.039 55 D CA 0.112 54.113 54.000 0.002 0.000 0.866 55 D CB 0.144 40.945 40.800 0.001 0.000 0.913 55 D HN 0.536 nan 8.370 nan 0.000 0.523 56 A N -0.346 122.482 122.820 0.012 0.000 2.594 56 A HA 0.618 4.943 4.320 0.007 0.000 0.291 56 A C -2.882 174.715 177.584 0.022 0.000 1.105 56 A CA -1.819 50.227 52.037 0.015 0.000 0.694 56 A CB 0.738 19.748 19.000 0.016 0.000 1.291 56 A HN -0.149 nan 8.150 nan 0.000 0.410 57 P HA 0.139 nan 4.420 nan 0.000 0.259 57 P C -0.644 176.683 177.300 0.045 0.000 1.163 57 P CA 0.458 63.578 63.100 0.033 0.000 0.760 57 P CB 0.249 31.967 31.700 0.031 0.000 0.762 58 V N 3.188 123.131 119.914 0.047 0.000 2.333 58 V HA 0.138 4.263 4.120 0.007 0.000 0.274 58 V C 1.339 177.473 176.094 0.066 0.000 1.028 58 V CA 0.232 62.564 62.300 0.055 0.000 0.851 58 V CB 0.799 32.651 31.823 0.048 0.000 1.000 58 V HN 0.631 nan 8.190 nan 0.000 0.456 59 S N 2.502 118.248 115.700 0.076 0.000 2.486 59 S HA 0.169 4.644 4.470 0.007 0.000 0.220 59 S C 0.758 175.418 174.600 0.101 0.000 1.011 59 S CA 0.400 58.654 58.200 0.091 0.000 0.921 59 S CB 0.202 63.473 63.200 0.118 0.000 0.785 59 S HN 1.076 nan 8.310 nan 0.000 0.517 60 S N -0.694 115.065 115.700 0.097 0.000 2.588 60 S HA 0.734 5.208 4.470 0.007 0.000 0.269 60 S C -1.456 173.233 174.600 0.149 0.000 1.157 60 S CA -0.435 57.848 58.200 0.139 0.000 0.824 60 S CB 1.615 64.924 63.200 0.183 0.000 1.126 60 S HN 0.830 nan 8.310 nan 0.000 0.464 61 V N 0.374 120.373 119.914 0.141 0.000 2.891 61 V HA 0.900 5.025 4.120 0.007 0.000 0.304 61 V C -0.700 175.404 176.094 0.016 0.000 1.171 61 V CA 0.276 62.617 62.300 0.068 0.000 0.943 61 V CB 1.466 33.260 31.823 -0.048 0.000 1.037 61 V HN 1.904 nan 8.190 nan 0.000 0.427 62 A N 5.590 128.366 122.820 -0.074 0.000 2.527 62 A HA 0.884 5.209 4.320 0.007 0.000 0.293 62 A C -1.042 176.545 177.584 0.005 0.000 1.117 62 A CA -0.925 51.043 52.037 -0.115 0.000 0.723 62 A CB 1.581 20.365 19.000 -0.360 0.000 1.313 62 A HN 0.984 nan 8.150 nan 0.000 0.411 63 L N 1.078 122.328 121.223 0.046 0.000 2.453 63 L HA 0.324 4.668 4.340 0.007 0.000 0.272 63 L C 0.831 177.728 176.870 0.045 0.000 1.182 63 L CA 0.193 55.091 54.840 0.097 0.000 0.858 63 L CB 0.200 42.291 42.059 0.054 0.000 1.120 63 L HN 0.745 nan 8.230 nan 0.000 0.474 64 R N 2.088 122.597 120.500 0.015 0.000 2.393 64 R HA 0.146 4.490 4.340 0.007 0.000 0.315 64 R C 0.412 176.687 176.300 -0.041 0.000 0.952 64 R CA -0.628 55.495 56.100 0.039 0.000 0.842 64 R CB 1.540 31.887 30.300 0.078 0.000 1.163 64 R HN 0.582 nan 8.270 nan 0.000 0.450 65 Q N 1.598 121.369 119.800 -0.048 0.000 2.119 65 Q HA -0.108 4.236 4.340 0.007 0.000 0.201 65 Q C 1.467 177.427 176.000 -0.068 0.000 0.972 65 Q CA 2.392 58.158 55.803 -0.062 0.000 0.847 65 Q CB 0.159 28.854 28.738 -0.071 0.000 0.903 65 Q HN 0.750 nan 8.270 nan 0.000 0.433 66 S N -1.643 114.019 115.700 -0.063 0.000 2.555 66 S HA 0.279 4.754 4.470 0.007 0.000 0.230 66 S C 0.681 175.245 174.600 -0.061 0.000 0.978 66 S CA 0.342 58.511 58.200 -0.051 0.000 0.934 66 S CB -0.207 62.974 63.200 -0.031 0.000 0.766 66 S HN 0.560 nan 8.310 nan 0.000 0.533 67 G N -1.068 107.676 108.800 -0.094 0.000 2.528 67 G HA2 0.494 4.459 3.960 0.007 0.000 0.681 67 G HA3 0.494 4.459 3.960 0.007 0.000 0.681 67 G C 0.171 174.944 174.900 -0.212 0.000 1.340 67 G CA -0.439 44.574 45.100 -0.145 0.000 0.855 67 G HN 1.685 nan 8.290 nan 0.000 0.649 68 G N 0.108 108.673 108.800 -0.391 0.000 2.598 68 G HA2 0.244 4.208 3.960 0.007 0.000 0.244 68 G HA3 0.244 4.208 3.960 0.007 0.000 0.244 68 G C -0.223 174.200 174.900 -0.796 0.000 1.302 68 G CA 0.866 45.611 45.100 -0.593 0.000 0.903 68 G HN 1.949 nan 8.290 nan 0.000 0.575 69 Y N -1.529 118.784 120.300 0.022 0.000 2.698 69 Y HA 0.683 5.237 4.550 0.007 0.000 0.332 69 Y C 0.670 176.577 175.900 0.012 0.000 1.119 69 Y CA -0.459 57.634 58.100 -0.013 0.000 1.109 69 Y CB 1.704 40.148 38.460 -0.026 0.000 1.308 69 Y HN 1.064 nan 8.280 nan 0.000 0.499 70 V N -1.030 118.980 119.914 0.160 0.000 2.769 70 V HA 1.059 5.183 4.120 0.007 0.000 0.312 70 V C -0.702 175.476 176.094 0.140 0.000 1.061 70 V CA -1.014 61.328 62.300 0.069 0.000 0.931 70 V CB 1.163 32.891 31.823 -0.159 0.000 1.010 70 V HN 1.059 nan 8.190 nan 0.000 0.433 71 A N 2.305 125.266 122.820 0.234 0.000 2.587 71 A HA 0.937 5.261 4.320 0.007 0.000 0.293 71 A C -0.212 177.442 177.584 0.117 0.000 1.087 71 A CA -0.168 51.991 52.037 0.203 0.000 0.692 71 A CB 1.975 21.050 19.000 0.126 0.000 1.291 71 A HN 1.668 nan 8.150 nan 0.000 0.407 72 T N -0.072 114.454 114.554 -0.047 0.000 2.788 72 T HA 0.686 5.040 4.350 0.007 0.000 0.296 72 T C -0.537 174.138 174.700 -0.040 0.000 1.009 72 T CA -0.113 61.796 62.100 -0.320 0.000 0.949 72 T CB -0.126 68.276 68.868 -0.777 0.000 0.946 72 T HN 0.429 nan 8.240 nan 0.000 0.453 73 I N 3.356 123.937 120.570 0.019 0.000 2.378 73 I HA 0.587 4.762 4.170 0.007 0.000 0.291 73 I C 1.324 177.490 176.117 0.082 0.000 0.992 73 I CA -0.394 60.940 61.300 0.057 0.000 1.154 73 I CB 1.209 39.236 38.000 0.045 0.000 1.315 73 I HN 1.008 nan 8.210 nan 0.000 0.448 74 G N 5.001 113.843 108.800 0.069 0.000 2.629 74 G HA2 -0.354 3.611 3.960 0.007 0.000 0.313 74 G HA3 -0.354 3.611 3.960 0.007 0.000 0.313 74 G C 0.616 175.544 174.900 0.047 0.000 1.217 74 G CA 0.706 45.828 45.100 0.037 0.000 0.994 74 G HN 0.796 nan 8.290 nan 0.000 0.549 75 T N -1.645 112.888 114.554 -0.035 0.000 3.248 75 T HA 0.625 4.980 4.350 0.007 0.000 0.271 75 T C 0.235 174.936 174.700 0.002 0.000 1.005 75 T CA 0.468 62.439 62.100 -0.215 0.000 0.902 75 T CB 0.240 68.909 68.868 -0.332 0.000 1.102 75 T HN 0.640 nan 8.240 nan 0.000 0.548 76 K N 0.844 121.348 120.400 0.173 0.000 2.259 76 K HA 0.577 4.901 4.320 0.007 0.000 0.252 76 K C -1.254 175.344 176.600 -0.002 0.000 0.936 76 K CA -0.848 55.520 56.287 0.134 0.000 0.810 76 K CB 1.502 34.045 32.500 0.073 0.000 1.143 76 K HN 0.060 nan 8.250 nan 0.000 0.427 77 F N 1.933 121.867 119.950 -0.026 0.000 2.445 77 F HA 0.186 4.717 4.527 0.007 0.000 0.359 77 F C 0.201 175.941 175.800 -0.099 0.000 1.101 77 F CA -0.290 57.590 58.000 -0.200 0.000 1.177 77 F CB 0.477 39.327 39.000 -0.250 0.000 1.110 77 F HN 0.372 nan 8.300 nan 0.000 0.522 78 C N 2.290 121.665 119.300 0.126 0.000 2.802 78 C HA 0.877 5.342 4.460 0.007 0.000 0.307 78 C C 0.120 175.158 174.990 0.081 0.000 1.222 78 C CA -1.177 57.889 59.018 0.080 0.000 1.580 78 C CB 1.194 28.978 27.740 0.073 0.000 2.119 78 C HN 0.933 nan 8.230 nan 0.000 0.479 79 A N 1.608 124.464 122.820 0.061 0.000 2.303 79 A HA 0.791 5.116 4.320 0.007 0.000 0.317 79 A C -1.067 176.584 177.584 0.111 0.000 1.149 79 A CA -0.252 51.835 52.037 0.083 0.000 0.822 79 A CB 0.637 19.676 19.000 0.066 0.000 1.131 79 A HN 0.802 nan 8.150 nan 0.000 0.493 80 L N 2.198 123.517 121.223 0.159 0.000 2.333 80 L HA 0.447 4.791 4.340 0.007 0.000 0.280 80 L C -0.573 176.416 176.870 0.199 0.000 1.004 80 L CA -0.556 54.410 54.840 0.209 0.000 0.820 80 L CB 1.448 43.717 42.059 0.350 0.000 1.247 80 L HN 0.735 nan 8.230 nan 0.000 0.416 81 N N 4.508 123.300 118.700 0.154 0.000 2.527 81 N HA 0.014 4.759 4.740 0.007 0.000 0.236 81 N C 0.651 176.274 175.510 0.188 0.000 0.999 81 N CA -0.277 52.853 53.050 0.133 0.000 0.935 81 N CB 0.401 38.929 38.487 0.068 0.000 1.132 81 N HN 0.831 nan 8.380 nan 0.000 0.511 82 W N 4.233 125.567 121.300 0.057 0.000 2.355 82 W HA -0.197 4.468 4.660 0.007 0.000 0.309 82 W C 0.625 177.172 176.519 0.047 0.000 1.206 82 W CA 1.134 58.543 57.345 0.107 0.000 1.284 82 W CB 0.356 29.932 29.460 0.194 0.000 1.145 82 W HN 0.457 nan 8.180 nan 0.000 0.502 83 K N 0.500 120.988 120.400 0.148 0.000 2.001 83 K HA -0.171 4.154 4.320 0.007 0.000 0.208 83 K C 1.692 178.263 176.600 -0.048 0.000 1.048 83 K CA 1.680 57.985 56.287 0.030 0.000 0.932 83 K CB -0.881 31.663 32.500 0.073 0.000 0.715 83 K HN -0.020 nan 8.250 nan 0.000 0.437 84 E N 1.086 121.276 120.200 -0.016 0.000 2.401 84 E HA -0.146 4.208 4.350 0.007 0.000 0.199 84 E C -0.201 176.358 176.600 -0.069 0.000 1.023 84 E CA 0.349 56.731 56.400 -0.031 0.000 0.859 84 E CB -0.156 29.541 29.700 -0.005 0.000 0.780 84 E HN 0.340 nan 8.360 nan 0.000 0.523 85 Q N 0.270 119.996 119.800 -0.123 0.000 2.434 85 Q HA -0.173 4.172 4.340 0.007 0.000 0.299 85 Q C -0.380 175.571 176.000 -0.081 0.000 1.286 85 Q CA 0.729 56.429 55.803 -0.171 0.000 0.872 85 Q CB -1.824 26.791 28.738 -0.204 0.000 1.193 85 Q HN 0.081 nan 8.270 nan 0.000 0.466 86 S N -1.061 114.623 115.700 -0.026 0.000 2.521 86 S HA 0.811 5.286 4.470 0.007 0.000 0.295 86 S C -0.847 173.774 174.600 0.034 0.000 1.098 86 S CA 0.025 58.226 58.200 0.001 0.000 0.999 86 S CB 1.979 65.183 63.200 0.007 0.000 1.034 86 S HN 0.446 nan 8.310 nan 0.000 0.483 87 A N 3.665 126.506 122.820 0.035 0.000 2.342 87 A HA 0.806 5.130 4.320 0.007 0.000 0.323 87 A C -0.982 176.629 177.584 0.046 0.000 1.125 87 A CA -0.629 51.439 52.037 0.053 0.000 0.785 87 A CB 1.486 20.520 19.000 0.057 0.000 1.221 87 A HN 0.812 nan 8.150 nan 0.000 0.463 88 V N 2.687 122.632 119.914 0.052 0.000 2.459 88 V HA 0.293 4.417 4.120 0.007 0.000 0.295 88 V C -0.042 176.078 176.094 0.043 0.000 1.029 88 V CA -0.577 61.751 62.300 0.046 0.000 0.874 88 V CB 1.792 33.646 31.823 0.052 0.000 0.985 88 V HN 0.663 nan 8.190 nan 0.000 0.438 89 V N 6.743 126.683 119.914 0.044 0.000 2.439 89 V HA 0.118 4.242 4.120 0.007 0.000 0.271 89 V C 1.174 177.292 176.094 0.039 0.000 1.040 89 V CA 0.248 62.577 62.300 0.048 0.000 1.002 89 V CB 0.798 32.651 31.823 0.049 0.000 1.000 89 V HN 0.734 nan 8.190 nan 0.000 0.477 90 L N 4.022 125.256 121.223 0.019 0.000 2.162 90 L HA 0.362 4.707 4.340 0.007 0.000 0.205 90 L C 0.955 177.849 176.870 0.040 0.000 1.086 90 L CA 1.149 55.959 54.840 -0.050 0.000 0.778 90 L CB -0.050 41.877 42.059 -0.220 0.000 0.928 90 L HN 0.786 nan 8.230 nan 0.000 0.446 91 A N -1.129 121.758 122.820 0.113 0.000 2.599 91 A HA 0.625 4.949 4.320 0.007 0.000 0.294 91 A C -0.855 176.833 177.584 0.173 0.000 1.055 91 A CA -0.447 51.680 52.037 0.150 0.000 0.683 91 A CB 1.175 20.281 19.000 0.177 0.000 1.278 91 A HN -0.073 nan 8.150 nan 0.000 0.412 92 T N 1.038 115.650 114.554 0.098 0.000 2.885 92 T HA 0.693 5.048 4.350 0.007 0.000 0.285 92 T C 0.493 175.147 174.700 -0.075 0.000 1.019 92 T CA 0.020 62.134 62.100 0.023 0.000 1.010 92 T CB 1.415 70.278 68.868 -0.008 0.000 1.022 92 T HN 1.672 nan 8.240 nan 0.000 0.466 93 V N -1.059 118.714 119.914 -0.235 0.000 3.770 93 V HA 0.578 4.702 4.120 0.007 0.000 0.288 93 V C -0.125 175.798 176.094 -0.285 0.000 1.291 93 V CA -1.018 61.023 62.300 -0.432 0.000 0.948 93 V CB 0.116 31.297 31.823 -1.071 0.000 1.269 93 V HN 0.738 nan 8.190 nan 0.000 0.469 94 D N 1.378 121.641 120.400 -0.229 0.000 2.805 94 D HA -0.196 4.449 4.640 0.007 0.000 0.221 94 D C 1.166 177.405 176.300 -0.101 0.000 1.197 94 D CA 1.124 55.053 54.000 -0.118 0.000 0.606 94 D CB -1.092 39.613 40.800 -0.157 0.000 1.024 94 D HN 0.673 nan 8.370 nan 0.000 0.408 95 N N 0.550 119.204 118.700 -0.076 0.000 2.223 95 N HA -0.129 4.616 4.740 0.007 0.000 0.185 95 N C 1.288 176.780 175.510 -0.031 0.000 1.016 95 N CA 1.350 54.370 53.050 -0.051 0.000 0.863 95 N CB -0.009 38.456 38.487 -0.037 0.000 0.983 95 N HN 0.541 nan 8.380 nan 0.000 0.429 96 D N 0.642 121.030 120.400 -0.019 0.000 2.310 96 D HA -0.097 4.547 4.640 0.007 0.000 0.212 96 D C 0.143 176.437 176.300 -0.010 0.000 0.965 96 D CA 0.848 54.844 54.000 -0.008 0.000 0.879 96 D CB -0.127 40.676 40.800 0.005 0.000 0.921 96 D HN 0.008 nan 8.370 nan 0.000 0.510 97 K N 1.219 121.607 120.400 -0.020 0.000 2.258 97 K HA 0.149 4.474 4.320 0.007 0.000 0.284 97 K C 1.065 177.649 176.600 -0.026 0.000 1.051 97 K CA -0.467 55.808 56.287 -0.021 0.000 0.923 97 K CB 1.700 34.183 32.500 -0.029 0.000 1.046 97 K HN -0.131 nan 8.250 nan 0.000 0.474 98 K N 1.016 121.406 120.400 -0.016 0.000 2.288 98 K HA -0.100 4.225 4.320 0.007 0.000 0.201 98 K C 0.583 177.170 176.600 -0.021 0.000 1.048 98 K CA 0.859 57.137 56.287 -0.016 0.000 0.956 98 K CB 0.106 32.601 32.500 -0.009 0.000 0.746 98 K HN 0.604 nan 8.250 nan 0.000 0.461 99 N N 1.076 119.761 118.700 -0.024 0.000 2.628 99 N HA 0.072 4.817 4.740 0.007 0.000 0.299 99 N C -1.047 174.441 175.510 -0.036 0.000 1.834 99 N CA -0.090 52.944 53.050 -0.026 0.000 0.871 99 N CB 0.278 38.756 38.487 -0.015 0.000 1.377 99 N HN -0.049 nan 8.380 nan 0.000 0.493 100 N N 1.080 119.746 118.700 -0.057 0.000 2.489 100 N HA 0.457 5.202 4.740 0.007 0.000 0.284 100 N C -0.570 174.879 175.510 -0.102 0.000 1.158 100 N CA -0.122 52.878 53.050 -0.083 0.000 0.965 100 N CB 1.086 39.505 38.487 -0.113 0.000 1.195 100 N HN 0.368 nan 8.380 nan 0.000 0.506 101 R N -0.607 119.828 120.500 -0.109 0.000 2.799 101 R HA 0.500 4.844 4.340 0.007 0.000 0.270 101 R C -1.009 175.190 176.300 -0.167 0.000 1.010 101 R CA -0.753 55.277 56.100 -0.116 0.000 0.916 101 R CB 0.656 30.942 30.300 -0.024 0.000 1.228 101 R HN 0.230 nan 8.270 nan 0.000 0.469 102 F N 0.901 120.796 119.950 -0.092 0.000 2.589 102 F HA 0.045 4.579 4.527 0.011 0.000 0.352 102 F C 1.247 177.023 175.800 -0.039 0.000 1.168 102 F CA 0.702 58.645 58.000 -0.095 0.000 1.353 102 F CB 0.510 39.393 39.000 -0.195 0.000 1.116 102 F HN 0.711 nan 8.300 nan 0.000 0.608 103 N N 0.177 119.026 118.700 0.248 0.000 2.297 103 N HA 0.116 4.861 4.740 0.007 0.000 0.173 103 N C -1.235 174.383 175.510 0.180 0.000 1.566 103 N CA -0.360 52.786 53.050 0.159 0.000 1.092 103 N CB -0.074 38.467 38.487 0.089 0.000 1.459 103 N HN 0.460 nan 8.380 nan 0.000 0.310 104 D N -0.746 119.753 120.400 0.165 0.000 2.414 104 D HA 0.462 5.107 4.640 0.007 0.000 0.242 104 D C -0.395 176.048 176.300 0.238 0.000 1.129 104 D CA 0.792 54.898 54.000 0.178 0.000 0.885 104 D CB 0.569 41.452 40.800 0.137 0.000 1.198 104 D HN 0.539 nan 8.370 nan 0.000 0.437 105 G N 1.489 110.442 108.800 0.256 0.000 2.704 105 G HA2 0.589 4.554 3.960 0.007 0.000 0.293 105 G HA3 0.589 4.554 3.960 0.007 0.000 0.293 105 G C -1.422 173.778 174.900 0.499 0.000 1.421 105 G CA -0.675 44.629 45.100 0.341 0.000 0.870 105 G HN 0.484 nan 8.290 nan 0.000 0.492 106 K N 0.066 120.862 120.400 0.660 0.000 2.598 106 K HA 0.479 4.803 4.320 0.007 0.000 0.271 106 K C -1.513 175.484 176.600 0.663 0.000 0.947 106 K CA -0.673 55.964 56.287 0.584 0.000 0.854 106 K CB 2.521 35.351 32.500 0.549 0.000 1.401 106 K HN 0.404 nan 8.250 nan 0.000 0.415 107 V N 3.072 123.223 119.914 0.395 0.000 2.432 107 V HA 0.118 4.243 4.120 0.007 0.000 0.275 107 V C -0.047 175.950 176.094 -0.162 0.000 1.043 107 V CA -0.487 61.934 62.300 0.202 0.000 0.925 107 V CB 1.243 33.120 31.823 0.090 0.000 0.985 107 V HN 0.805 nan 8.190 nan 0.000 0.466 108 D N 6.175 126.199 120.400 -0.626 0.000 2.560 108 D HA -0.063 4.582 4.640 0.007 0.000 0.226 108 D C -1.546 173.990 176.300 -1.274 0.000 1.222 108 D CA -0.598 52.607 54.000 -1.325 0.000 0.880 108 D CB 0.554 40.971 40.800 -0.639 0.000 1.234 108 D HN 0.331 nan 8.370 nan 0.000 0.515 109 P HA -0.044 nan 4.420 nan 0.000 0.229 109 P C -0.016 176.677 177.300 -1.012 0.000 1.150 109 P CA 1.193 63.133 63.100 -1.933 0.000 0.765 109 P CB 0.335 30.974 31.700 -1.768 0.000 0.783 110 A N -1.623 120.812 122.820 -0.643 0.000 2.571 110 A HA 0.574 4.898 4.320 0.007 0.000 0.274 110 A C 1.366 178.782 177.584 -0.280 0.000 1.196 110 A CA 0.318 52.137 52.037 -0.363 0.000 0.957 110 A CB -0.601 18.245 19.000 -0.256 0.000 1.150 110 A HN 0.155 nan 8.150 nan 0.000 0.539 111 G N 0.224 108.854 108.800 -0.283 0.000 2.143 111 G HA2 -0.263 3.702 3.960 0.007 0.000 0.248 111 G HA3 -0.263 3.702 3.960 0.007 0.000 0.248 111 G C 0.145 175.023 174.900 -0.036 0.000 0.991 111 G CA 0.315 45.328 45.100 -0.144 0.000 0.689 111 G HN 0.644 nan 8.290 nan 0.000 0.522 112 R N -0.575 119.886 120.500 -0.065 0.000 2.297 112 R HA 0.386 4.731 4.340 0.007 0.000 0.308 112 R C -0.423 176.025 176.300 0.248 0.000 1.029 112 R CA -0.902 55.206 56.100 0.014 0.000 0.929 112 R CB 1.030 31.158 30.300 -0.286 0.000 1.046 112 R HN 0.145 nan 8.270 nan 0.000 0.461 113 Y N 4.773 125.088 120.300 0.026 0.000 2.650 113 Y HA 0.194 4.750 4.550 0.009 0.000 0.343 113 Y C -0.968 175.011 175.900 0.131 0.000 1.078 113 Y CA -1.768 56.325 58.100 -0.013 0.000 1.356 113 Y CB -0.313 37.881 38.460 -0.444 0.000 1.204 113 Y HN 0.397 nan 8.280 nan 0.000 0.508 114 F N 3.592 123.751 119.950 0.348 0.000 2.456 114 F HA 0.504 5.036 4.527 0.008 0.000 0.358 114 F C 0.422 176.376 175.800 0.256 0.000 1.095 114 F CA -0.010 58.155 58.000 0.275 0.000 1.216 114 F CB 0.707 39.874 39.000 0.279 0.000 1.125 114 F HN 0.546 nan 8.300 nan 0.000 0.549 115 A N 2.241 125.298 122.820 0.396 0.000 2.547 115 A HA 0.769 5.094 4.320 0.007 0.000 0.297 115 A C -0.463 177.424 177.584 0.505 0.000 1.056 115 A CA -0.152 52.068 52.037 0.305 0.000 0.688 115 A CB 1.044 19.905 19.000 -0.231 0.000 1.282 115 A HN 0.912 nan 8.150 nan 0.000 0.400 116 G N -0.272 108.811 108.800 0.471 0.000 2.887 116 G HA2 0.793 4.758 3.960 0.007 0.000 0.277 116 G HA3 0.793 4.758 3.960 0.007 0.000 0.277 116 G C -0.015 175.086 174.900 0.335 0.000 1.346 116 G CA 0.136 45.485 45.100 0.416 0.000 1.058 116 G HN 1.458 nan 8.290 nan 0.000 0.535 117 T N -2.728 111.904 114.554 0.130 0.000 2.883 117 T HA 0.758 5.113 4.350 0.007 0.000 0.284 117 T C -0.201 174.514 174.700 0.024 0.000 1.041 117 T CA -0.589 61.491 62.100 -0.032 0.000 1.007 117 T CB 1.774 70.534 68.868 -0.181 0.000 1.220 117 T HN 1.290 nan 8.240 nan 0.000 0.552 118 M N -0.606 118.982 119.600 -0.019 0.000 2.694 118 M HA 0.739 5.224 4.480 0.007 0.000 0.276 118 M C -1.209 175.074 176.300 -0.029 0.000 1.167 118 M CA -1.285 54.010 55.300 -0.008 0.000 0.849 118 M CB 1.381 33.977 32.600 -0.007 0.000 1.705 118 M HN 0.896 nan 8.290 nan 0.000 0.504 119 A N 1.481 124.287 122.820 -0.023 0.000 2.477 119 A HA 0.429 4.753 4.320 0.007 0.000 0.246 119 A C -0.147 177.421 177.584 -0.027 0.000 1.078 119 A CA 0.103 52.125 52.037 -0.024 0.000 0.770 119 A CB 0.210 19.201 19.000 -0.016 0.000 1.011 119 A HN 0.846 nan 8.150 nan 0.000 0.494 120 E N 0.861 121.046 120.200 -0.025 0.000 2.373 120 E HA 0.479 4.833 4.350 0.007 0.000 0.267 120 E C 0.084 176.674 176.600 -0.016 0.000 1.032 120 E CA 1.170 57.558 56.400 -0.020 0.000 0.889 120 E CB 0.457 30.146 29.700 -0.018 0.000 0.984 120 E HN 0.942 nan 8.360 nan 0.000 0.425 121 E N 1.775 121.966 120.200 -0.015 0.000 2.597 121 E HA 0.552 4.907 4.350 0.007 0.000 0.310 121 E C -0.091 176.503 176.600 -0.010 0.000 0.970 121 E CA 0.030 56.423 56.400 -0.012 0.000 0.819 121 E CB 0.408 30.097 29.700 -0.019 0.000 1.267 121 E HN 0.637 nan 8.360 nan 0.000 0.411 122 T N -0.715 113.839 114.554 0.000 0.000 3.252 122 T HA 0.727 5.081 4.350 0.007 0.000 0.295 122 T C 1.303 176.012 174.700 0.016 0.000 0.897 122 T CA 1.120 63.225 62.100 0.008 0.000 0.905 122 T CB 0.048 68.924 68.868 0.014 0.000 1.202 122 T HN 2.095 nan 8.240 nan 0.000 0.592 123 A N 1.797 124.625 122.820 0.013 0.000 2.602 123 A HA 0.458 4.782 4.320 0.007 0.000 0.257 123 A C -1.505 176.086 177.584 0.011 0.000 0.973 123 A CA 0.929 52.973 52.037 0.012 0.000 0.862 123 A CB -1.297 17.708 19.000 0.009 0.000 0.855 123 A HN 1.020 nan 8.150 nan 0.000 0.492 124 P HA 0.732 nan 4.420 nan 0.000 0.332 124 P C -0.370 176.947 177.300 0.027 0.000 1.944 124 P CA 0.487 63.599 63.100 0.020 0.000 1.510 124 P CB 0.771 32.484 31.700 0.021 0.000 1.593 125 A N 0.947 123.781 122.820 0.025 0.000 3.256 125 A HA 0.284 4.608 4.320 0.007 0.000 0.244 125 A C 0.677 178.272 177.584 0.019 0.000 1.350 125 A CA 1.242 53.293 52.037 0.023 0.000 0.831 125 A CB -1.990 17.025 19.000 0.026 0.000 1.046 125 A HN 1.982 nan 8.150 nan 0.000 0.602 126 V N -3.166 116.758 119.914 0.017 0.000 2.864 126 V HA 0.873 4.998 4.120 0.007 0.000 0.378 126 V C 0.397 176.500 176.094 0.015 0.000 1.346 126 V CA 0.917 63.226 62.300 0.016 0.000 1.328 126 V CB 0.056 31.887 31.823 0.014 0.000 1.361 126 V HN 2.460 nan 8.190 nan 0.000 0.641 127 L N -1.973 119.260 121.223 0.016 0.000 2.866 127 L HA 1.090 5.434 4.340 0.007 0.000 0.298 127 L C -0.294 176.585 176.870 0.015 0.000 0.848 127 L CA 0.675 55.524 54.840 0.015 0.000 1.088 127 L CB 0.424 42.488 42.059 0.009 0.000 1.661 127 L HN 2.015 nan 8.230 nan 0.000 0.343 128 E N -0.819 119.384 120.200 0.006 0.000 2.421 128 E HA 0.877 5.231 4.350 0.007 0.000 0.278 128 E C -0.752 175.847 176.600 -0.001 0.000 1.141 128 E CA 0.145 56.552 56.400 0.012 0.000 0.880 128 E CB 1.235 30.954 29.700 0.031 0.000 1.381 128 E HN 1.484 nan 8.360 nan 0.000 0.436 129 R N -0.828 119.682 120.500 0.017 0.000 2.752 129 R HA 0.527 4.872 4.340 0.007 0.000 0.277 129 R C -0.635 175.716 176.300 0.085 0.000 1.024 129 R CA -0.433 55.639 56.100 -0.047 0.000 0.866 129 R CB 1.271 31.497 30.300 -0.123 0.000 1.278 129 R HN 0.862 nan 8.270 nan 0.000 0.473 130 H N 0.298 119.398 119.070 0.051 0.000 2.822 130 H HA -0.155 4.405 4.556 0.007 0.000 0.295 130 H C 0.232 175.596 175.328 0.059 0.000 1.151 130 H CA 0.649 56.735 56.048 0.063 0.000 1.151 130 H CB -0.806 28.994 29.762 0.064 0.000 1.343 130 H HN 0.464 nan 8.280 nan 0.000 0.382 131 Q N 0.105 119.956 119.800 0.085 0.000 2.360 131 Q HA 0.203 4.548 4.340 0.007 0.000 0.202 131 Q C 1.522 177.555 176.000 0.054 0.000 0.915 131 Q CA 0.814 56.655 55.803 0.063 0.000 0.943 131 Q CB 0.825 29.580 28.738 0.029 0.000 1.064 131 Q HN 0.544 nan 8.270 nan 0.000 0.511 132 G N -0.063 108.780 108.800 0.071 0.000 2.488 132 G HA2 0.672 4.637 3.960 0.007 0.000 0.318 132 G HA3 0.672 4.637 3.960 0.007 0.000 0.318 132 G C -1.131 173.807 174.900 0.064 0.000 1.188 132 G CA 0.059 45.199 45.100 0.066 0.000 0.944 132 G HN 0.170 nan 8.290 nan 0.000 0.495 133 A N -0.415 122.396 122.820 -0.016 0.000 2.604 133 A HA 0.623 4.948 4.320 0.007 0.000 0.295 133 A C -1.586 175.717 177.584 -0.468 0.000 1.067 133 A CA -0.568 51.327 52.037 -0.238 0.000 0.683 133 A CB 1.778 20.566 19.000 -0.353 0.000 1.281 133 A HN 1.219 nan 8.150 nan 0.000 0.407 134 L N 1.230 121.997 121.223 -0.760 0.000 2.307 134 L HA 0.816 5.160 4.340 0.007 0.000 0.282 134 L C -1.474 175.020 176.870 -0.627 0.000 1.051 134 L CA -0.095 54.357 54.840 -0.647 0.000 0.804 134 L CB 0.714 42.214 42.059 -0.933 0.000 1.197 134 L HN 0.630 nan 8.230 nan 0.000 0.431 135 Y N 1.854 122.210 120.300 0.094 0.000 2.570 135 Y HA 0.733 5.286 4.550 0.005 0.000 0.345 135 Y C -0.070 175.890 175.900 0.099 0.000 1.014 135 Y CA -0.694 57.526 58.100 0.200 0.000 1.063 135 Y CB 2.317 41.002 38.460 0.374 0.000 1.272 135 Y HN 0.615 nan 8.280 nan 0.000 0.477 136 S N 1.507 117.339 115.700 0.220 0.000 2.575 136 S HA 0.574 5.049 4.470 0.007 0.000 0.278 136 S C -1.869 172.675 174.600 -0.092 0.000 1.139 136 S CA -0.768 57.339 58.200 -0.155 0.000 0.954 136 S CB 1.413 64.090 63.200 -0.871 0.000 1.054 136 S HN 0.602 nan 8.310 nan 0.000 0.483 137 L N 4.264 125.204 121.223 -0.471 0.000 2.268 137 L HA 0.598 4.943 4.340 0.007 0.000 0.289 137 L C -1.148 175.663 176.870 -0.097 0.000 1.064 137 L CA -0.369 54.126 54.840 -0.574 0.000 0.824 137 L CB -0.553 40.636 42.059 -1.450 0.000 1.202 137 L HN 0.736 nan 8.230 nan 0.000 0.433 138 F N 6.499 126.307 119.950 -0.237 0.000 2.444 138 F HA 0.304 4.835 4.527 0.007 0.000 0.331 138 F C -0.948 174.882 175.800 0.051 0.000 1.167 138 F CA -1.408 56.488 58.000 -0.173 0.000 1.262 138 F CB -0.104 38.525 39.000 -0.619 0.000 1.196 138 F HN 0.486 nan 8.300 nan 0.000 0.583 139 P HA -0.233 nan 4.420 nan 0.000 0.218 139 P C 0.816 178.164 177.300 0.080 0.000 1.154 139 P CA 1.943 65.012 63.100 -0.052 0.000 0.872 139 P CB -0.056 31.576 31.700 -0.115 0.000 0.790 140 D N -1.897 118.567 120.400 0.108 0.000 2.358 140 D HA -0.163 4.481 4.640 0.007 0.000 0.241 140 D C 0.122 176.500 176.300 0.130 0.000 1.094 140 D CA 0.228 54.268 54.000 0.067 0.000 0.907 140 D CB -1.681 39.202 40.800 0.139 0.000 0.893 140 D HN 0.430 nan 8.370 nan 0.000 0.528 141 H N -1.749 117.394 119.070 0.122 0.000 3.395 141 H HA -0.217 4.344 4.556 0.007 0.000 0.222 141 H C 0.411 175.790 175.328 0.085 0.000 1.099 141 H CA 0.638 56.753 56.048 0.112 0.000 1.182 141 H CB -2.184 27.641 29.762 0.106 0.000 1.188 141 H HN 0.655 nan 8.280 nan 0.000 0.317 142 H N 0.253 119.415 119.070 0.152 0.000 2.615 142 H HA 0.487 5.047 4.556 0.007 0.000 0.363 142 H C -0.100 175.253 175.328 0.042 0.000 1.148 142 H CA -0.130 55.942 56.048 0.041 0.000 1.401 142 H CB 1.164 30.883 29.762 -0.072 0.000 1.461 142 H HN 0.014 nan 8.280 nan 0.000 0.588 143 V N 3.368 123.354 119.914 0.120 0.000 2.581 143 V HA 0.250 4.374 4.120 0.007 0.000 0.303 143 V C 0.253 176.408 176.094 0.102 0.000 1.041 143 V CA -0.864 61.495 62.300 0.099 0.000 0.907 143 V CB 1.646 33.552 31.823 0.139 0.000 0.994 143 V HN 0.745 nan 8.190 nan 0.000 0.442 144 K N 3.211 123.656 120.400 0.075 0.000 2.221 144 K HA 0.449 4.774 4.320 0.007 0.000 0.258 144 K C -0.643 175.917 176.600 -0.066 0.000 0.944 144 K CA -0.782 55.437 56.287 -0.113 0.000 0.823 144 K CB 1.529 33.804 32.500 -0.375 0.000 1.113 144 K HN 0.601 nan 8.250 nan 0.000 0.431 145 K N 3.562 123.908 120.400 -0.091 0.000 2.262 145 K HA 0.110 4.435 4.320 0.007 0.000 0.282 145 K C -0.017 176.344 176.600 -0.400 0.000 1.066 145 K CA -0.084 56.074 56.287 -0.215 0.000 0.901 145 K CB 0.510 32.967 32.500 -0.073 0.000 1.089 145 K HN 0.529 nan 8.250 nan 0.000 0.476 146 Y N 4.073 124.168 120.300 -0.342 0.000 2.269 146 Y HA 0.010 4.565 4.550 0.007 0.000 0.294 146 Y C 0.206 176.073 175.900 -0.054 0.000 1.120 146 Y CA 0.559 58.523 58.100 -0.226 0.000 1.159 146 Y CB 0.266 38.527 38.460 -0.333 0.000 1.024 146 Y HN 0.575 nan 8.280 nan 0.000 0.532 147 F N -1.722 118.238 119.950 0.017 0.000 2.740 147 F HA 0.376 4.906 4.527 0.005 0.000 0.312 147 F C -1.464 174.328 175.800 -0.013 0.000 1.121 147 F CA -2.105 55.917 58.000 0.036 0.000 0.977 147 F CB 0.409 39.483 39.000 0.124 0.000 1.265 147 F HN -0.104 nan 8.300 nan 0.000 0.443 148 D N 0.285 120.832 120.400 0.246 0.000 2.560 148 D HA 0.394 5.038 4.640 0.007 0.000 0.277 148 D C -0.269 176.196 176.300 0.275 0.000 1.194 148 D CA -0.100 53.998 54.000 0.164 0.000 1.092 148 D CB 0.236 41.087 40.800 0.086 0.000 1.169 148 D HN 0.618 nan 8.370 nan 0.000 0.607 149 Q N -2.102 117.827 119.800 0.215 0.000 2.503 149 Q HA -0.078 4.267 4.340 0.007 0.000 0.267 149 Q C -0.874 175.366 176.000 0.399 0.000 1.030 149 Q CA 0.322 56.282 55.803 0.263 0.000 1.041 149 Q CB -2.595 26.231 28.738 0.147 0.000 1.406 149 Q HN 0.401 nan 8.270 nan 0.000 0.524 150 V N 0.970 121.075 119.914 0.318 0.000 2.439 150 V HA 0.190 4.314 4.120 0.007 0.000 0.282 150 V C 1.395 177.575 176.094 0.143 0.000 1.039 150 V CA -0.309 62.176 62.300 0.307 0.000 0.913 150 V CB 1.734 33.757 31.823 0.333 0.000 0.983 150 V HN 0.094 nan 8.190 nan 0.000 0.460 151 D N 3.148 123.572 120.400 0.040 0.000 2.165 151 D HA 0.177 4.822 4.640 0.007 0.000 0.213 151 D C 0.393 176.668 176.300 -0.041 0.000 0.983 151 D CA 1.530 55.462 54.000 -0.114 0.000 0.881 151 D CB 0.445 41.131 40.800 -0.190 0.000 1.028 151 D HN 0.397 nan 8.370 nan 0.000 0.457 152 I N 0.896 121.450 120.570 -0.027 0.000 2.493 152 I HA 0.073 4.247 4.170 0.007 0.000 0.279 152 I C -0.266 175.854 176.117 0.006 0.000 1.045 152 I CA -0.386 60.898 61.300 -0.028 0.000 1.106 152 I CB 1.975 39.920 38.000 -0.092 0.000 1.216 152 I HN -0.225 nan 8.210 nan 0.000 0.459 153 S N 4.682 120.442 115.700 0.100 0.000 2.546 153 S HA 0.177 4.651 4.470 0.007 0.000 0.290 153 S C 0.101 174.739 174.600 0.064 0.000 1.262 153 S CA 0.371 58.681 58.200 0.183 0.000 1.083 153 S CB -0.131 63.255 63.200 0.310 0.000 0.859 153 S HN 0.569 nan 8.310 nan 0.000 0.495 154 N N 1.872 120.524 118.700 -0.081 0.000 3.550 154 N HA 0.496 5.241 4.740 0.007 0.000 0.357 154 N C 0.296 175.760 175.510 -0.076 0.000 1.585 154 N CA -0.183 52.813 53.050 -0.089 0.000 0.651 154 N CB -0.084 38.328 38.487 -0.125 0.000 2.273 154 N HN 0.623 nan 8.380 nan 0.000 0.631 155 G N 0.298 109.047 108.800 -0.085 0.000 2.559 155 G HA2 0.447 4.411 3.960 0.007 0.000 0.235 155 G HA3 0.447 4.411 3.960 0.007 0.000 0.235 155 G C -0.252 174.616 174.900 -0.053 0.000 1.266 155 G CA 0.324 45.410 45.100 -0.025 0.000 0.847 155 G HN 0.556 nan 8.290 nan 0.000 0.583 156 L N -1.495 119.727 121.223 -0.000 0.000 2.653 156 L HA 0.909 5.254 4.340 0.007 0.000 0.257 156 L C -1.576 175.212 176.870 -0.136 0.000 0.969 156 L CA -1.188 53.595 54.840 -0.094 0.000 0.869 156 L CB 2.620 44.753 42.059 0.122 0.000 1.439 156 L HN 0.509 nan 8.230 nan 0.000 0.414 157 D N 0.003 120.163 120.400 -0.400 0.000 2.827 157 D HA 0.507 5.151 4.640 0.007 0.000 0.336 157 D C -2.149 173.892 176.300 -0.432 0.000 1.374 157 D CA -0.059 53.792 54.000 -0.248 0.000 0.794 157 D CB 1.748 42.635 40.800 0.146 0.000 1.364 157 D HN 0.663 nan 8.370 nan 0.000 0.464 158 W N 0.825 122.239 121.300 0.190 0.000 3.127 158 W HA 0.340 5.004 4.660 0.007 0.000 0.330 158 W C 0.237 176.880 176.519 0.208 0.000 1.187 158 W CA -0.816 56.573 57.345 0.073 0.000 1.198 158 W CB 1.629 31.000 29.460 -0.148 0.000 1.408 158 W HN 0.410 nan 8.180 nan 0.000 0.529 159 S N 0.708 116.633 115.700 0.374 0.000 2.593 159 S HA 0.211 4.685 4.470 0.007 0.000 0.269 159 S C 0.940 175.717 174.600 0.297 0.000 1.334 159 S CA -0.464 57.958 58.200 0.369 0.000 1.015 159 S CB 1.044 64.408 63.200 0.273 0.000 0.912 159 S HN 0.476 nan 8.310 nan 0.000 0.541 160 L N 0.633 121.977 121.223 0.202 0.000 2.187 160 L HA -0.092 4.253 4.340 0.007 0.000 0.213 160 L C 1.913 178.726 176.870 -0.096 0.000 1.100 160 L CA 1.524 56.423 54.840 0.098 0.000 0.765 160 L CB -0.727 41.371 42.059 0.065 0.000 0.904 160 L HN 0.835 nan 8.230 nan 0.000 0.437 161 D N -1.446 118.927 120.400 -0.046 0.000 2.325 161 D HA -0.109 4.535 4.640 0.007 0.000 0.225 161 D C 0.405 176.640 176.300 -0.108 0.000 1.096 161 D CA -0.315 53.602 54.000 -0.137 0.000 0.844 161 D CB -0.638 40.155 40.800 -0.013 0.000 0.925 161 D HN 0.510 nan 8.370 nan 0.000 0.513 162 H N -0.454 118.711 119.070 0.160 0.000 2.822 162 H HA -0.145 4.415 4.556 0.008 0.000 0.295 162 H C 0.628 176.150 175.328 0.324 0.000 1.151 162 H CA 0.919 57.094 56.048 0.210 0.000 1.151 162 H CB -1.167 28.677 29.762 0.137 0.000 1.343 162 H HN 0.255 nan 8.280 nan 0.000 0.382 163 K N 0.129 120.730 120.400 0.337 0.000 2.360 163 K HA 0.331 4.655 4.320 0.007 0.000 0.196 163 K C 0.308 177.074 176.600 0.277 0.000 1.049 163 K CA 0.450 56.904 56.287 0.278 0.000 1.049 163 K CB 1.398 33.994 32.500 0.160 0.000 0.881 163 K HN 0.254 nan 8.250 nan 0.000 0.542 164 I N 0.824 121.526 120.570 0.221 0.000 2.569 164 I HA 0.222 4.397 4.170 0.007 0.000 0.290 164 I C -1.244 174.779 176.117 -0.158 0.000 1.088 164 I CA -1.113 60.195 61.300 0.013 0.000 1.047 164 I CB 2.013 39.883 38.000 -0.217 0.000 1.237 164 I HN -0.184 nan 8.210 nan 0.000 0.421 165 F N 7.218 126.959 119.950 -0.348 0.000 2.404 165 F HA 0.527 5.057 4.527 0.006 0.000 0.354 165 F C -1.058 174.430 175.800 -0.520 0.000 1.122 165 F CA -0.831 56.788 58.000 -0.635 0.000 1.080 165 F CB 0.455 39.157 39.000 -0.496 0.000 1.131 165 F HN 0.191 nan 8.300 nan 0.000 0.471 166 Y N 6.490 126.392 120.300 -0.662 0.000 2.308 166 Y HA 0.443 4.998 4.550 0.007 0.000 0.329 166 Y C -0.805 174.594 175.900 -0.835 0.000 1.111 166 Y CA -0.723 57.036 58.100 -0.568 0.000 1.179 166 Y CB 0.778 39.079 38.460 -0.265 0.000 1.201 166 Y HN 0.582 nan 8.280 nan 0.000 0.483 167 Y N 3.166 123.204 120.300 -0.437 0.000 2.479 167 Y HA 0.665 5.219 4.550 0.007 0.000 0.338 167 Y C -1.739 174.127 175.900 -0.057 0.000 1.055 167 Y CA -1.648 56.248 58.100 -0.339 0.000 1.023 167 Y CB 1.219 39.514 38.460 -0.275 0.000 1.287 167 Y HN 0.571 nan 8.280 nan 0.000 0.447 168 I N 5.361 125.517 120.570 -0.691 0.000 2.406 168 I HA 0.276 4.451 4.170 0.007 0.000 0.290 168 I C -1.162 174.485 176.117 -0.783 0.000 0.999 168 I CA -0.737 60.249 61.300 -0.525 0.000 1.124 168 I CB 1.606 39.436 38.000 -0.282 0.000 1.289 168 I HN 0.563 nan 8.210 nan 0.000 0.441 169 D N 4.076 124.215 120.400 -0.435 0.000 2.329 169 D HA 0.249 4.894 4.640 0.007 0.000 0.232 169 D C 0.675 176.866 176.300 -0.183 0.000 1.088 169 D CA -0.186 53.686 54.000 -0.212 0.000 0.835 169 D CB 1.773 42.623 40.800 0.082 0.000 1.078 169 D HN 0.384 nan 8.370 nan 0.000 0.495 170 S N 2.912 118.488 115.700 -0.207 0.000 2.370 170 S HA -0.094 4.381 4.470 0.007 0.000 0.226 170 S C 1.768 176.100 174.600 -0.447 0.000 1.033 170 S CA 0.746 58.773 58.200 -0.288 0.000 1.011 170 S CB -0.098 62.949 63.200 -0.255 0.000 0.852 170 S HN 0.620 nan 8.310 nan 0.000 0.457 171 L N 1.940 122.991 121.223 -0.288 0.000 2.650 171 L HA 0.071 4.416 4.340 0.007 0.000 0.235 171 L C 2.144 179.029 176.870 0.025 0.000 1.149 171 L CA 0.491 55.212 54.840 -0.199 0.000 0.887 171 L CB -0.553 41.478 42.059 -0.048 0.000 1.021 171 L HN 0.393 nan 8.230 nan 0.000 0.441 172 S N -1.602 114.078 115.700 -0.033 0.000 2.501 172 S HA -0.121 4.354 4.470 0.007 0.000 0.220 172 S C 0.879 175.605 174.600 0.209 0.000 0.997 172 S CA -0.151 58.115 58.200 0.109 0.000 0.919 172 S CB -0.272 62.967 63.200 0.064 0.000 0.778 172 S HN 0.478 nan 8.310 nan 0.000 0.523 173 Y N 1.084 121.371 120.300 -0.021 0.000 4.079 173 Y HA -0.191 4.363 4.550 0.006 0.000 0.223 173 Y C 0.419 176.290 175.900 -0.049 0.000 1.155 173 Y CA 0.638 58.720 58.100 -0.030 0.000 1.805 173 Y CB -2.217 36.223 38.460 -0.034 0.000 1.571 173 Y HN 0.482 nan 8.280 nan 0.000 0.654 174 S N -0.450 115.271 115.700 0.035 0.000 2.548 174 S HA 0.717 5.192 4.470 0.007 0.000 0.276 174 S C -0.628 173.972 174.600 -0.001 0.000 1.129 174 S CA -0.652 57.553 58.200 0.008 0.000 0.931 174 S CB 1.388 64.588 63.200 -0.000 0.000 1.068 174 S HN 0.119 nan 8.310 nan 0.000 0.480 175 V N 5.181 125.118 119.914 0.040 0.000 2.408 175 V HA 0.380 4.505 4.120 0.007 0.000 0.267 175 V C -0.146 175.965 176.094 0.029 0.000 1.047 175 V CA -0.330 61.984 62.300 0.023 0.000 0.937 175 V CB 0.800 32.644 31.823 0.035 0.000 0.999 175 V HN 0.815 nan 8.190 nan 0.000 0.472 176 D N 3.003 123.417 120.400 0.023 0.000 2.440 176 D HA 0.840 5.484 4.640 0.007 0.000 0.258 176 D C -0.077 176.256 176.300 0.055 0.000 1.092 176 D CA -0.201 53.785 54.000 -0.025 0.000 1.016 176 D CB 2.178 42.890 40.800 -0.147 0.000 1.141 176 D HN 0.701 nan 8.370 nan 0.000 0.552 177 A N 0.283 123.072 122.820 -0.051 0.000 2.475 177 A HA 0.766 5.090 4.320 0.007 0.000 0.301 177 A C -1.526 176.020 177.584 -0.063 0.000 1.059 177 A CA -0.687 51.364 52.037 0.024 0.000 0.710 177 A CB 1.056 20.129 19.000 0.123 0.000 1.288 177 A HN 0.448 nan 8.150 nan 0.000 0.408 178 F N 0.571 120.491 119.950 -0.050 0.000 2.599 178 F HA 0.344 4.874 4.527 0.006 0.000 0.311 178 F C -0.391 175.460 175.800 0.084 0.000 1.076 178 F CA -1.071 56.974 58.000 0.076 0.000 0.937 178 F CB 1.842 40.971 39.000 0.215 0.000 1.282 178 F HN 0.463 nan 8.300 nan 0.000 0.460 179 D N 1.526 122.117 120.400 0.317 0.000 2.458 179 D HA -0.035 4.609 4.640 0.007 0.000 0.243 179 D C -1.057 175.450 176.300 0.345 0.000 1.146 179 D CA 0.711 54.872 54.000 0.267 0.000 0.877 179 D CB 0.930 41.844 40.800 0.191 0.000 1.176 179 D HN 0.480 nan 8.370 nan 0.000 0.461 180 Y N 1.064 121.469 120.300 0.174 0.000 2.361 180 Y HA 0.229 4.783 4.550 0.007 0.000 0.337 180 Y C -1.055 174.927 175.900 0.137 0.000 0.965 180 Y CA -1.189 57.013 58.100 0.170 0.000 1.091 180 Y CB 1.581 40.174 38.460 0.222 0.000 1.182 180 Y HN 0.133 nan 8.280 nan 0.000 0.450 181 D N 5.776 125.929 120.400 -0.412 0.000 2.380 181 D HA 0.087 4.731 4.640 0.007 0.000 0.230 181 D C 0.779 176.587 176.300 -0.821 0.000 1.154 181 D CA -0.236 53.504 54.000 -0.434 0.000 0.859 181 D CB 1.108 41.802 40.800 -0.176 0.000 1.045 181 D HN 0.724 nan 8.370 nan 0.000 0.495 182 L N 3.802 124.651 121.223 -0.622 0.000 2.013 182 L HA -0.189 4.156 4.340 0.007 0.000 0.212 182 L C 1.862 178.577 176.870 -0.259 0.000 1.073 182 L CA 1.894 56.482 54.840 -0.420 0.000 0.753 182 L CB -0.538 41.492 42.059 -0.048 0.000 0.890 182 L HN 0.617 nan 8.230 nan 0.000 0.432 183 Q N -1.417 118.285 119.800 -0.163 0.000 2.297 183 Q HA -0.123 4.221 4.340 0.007 0.000 0.204 183 Q C 1.463 177.443 176.000 -0.034 0.000 0.962 183 Q CA 1.794 57.550 55.803 -0.077 0.000 0.879 183 Q CB 0.117 28.830 28.738 -0.041 0.000 0.947 183 Q HN 0.805 nan 8.270 nan 0.000 0.462 184 T N -6.613 107.913 114.554 -0.048 0.000 2.975 184 T HA 0.277 4.632 4.350 0.007 0.000 0.261 184 T C 1.163 175.965 174.700 0.169 0.000 0.984 184 T CA 0.640 62.786 62.100 0.077 0.000 0.911 184 T CB 0.815 69.721 68.868 0.063 0.000 1.127 184 T HN 0.288 nan 8.240 nan 0.000 0.514 185 G N 1.623 110.414 108.800 -0.014 0.000 2.155 185 G HA2 -0.288 3.677 3.960 0.007 0.000 0.257 185 G HA3 -0.288 3.677 3.960 0.007 0.000 0.257 185 G C -0.118 174.996 174.900 0.358 0.000 0.983 185 G CA 0.336 45.524 45.100 0.146 0.000 0.676 185 G HN 0.722 nan 8.290 nan 0.000 0.528 186 Q N 0.042 119.966 119.800 0.208 0.000 2.337 186 Q HA 0.541 4.886 4.340 0.007 0.000 0.270 186 Q C 1.035 177.179 176.000 0.240 0.000 1.002 186 Q CA 0.347 56.311 55.803 0.269 0.000 0.888 186 Q CB 0.765 29.598 28.738 0.158 0.000 1.222 186 Q HN 0.761 nan 8.270 nan 0.000 0.400 187 I N -0.974 119.786 120.570 0.318 0.000 2.530 187 I HA 0.752 4.927 4.170 0.007 0.000 0.297 187 I C -0.502 175.827 176.117 0.353 0.000 1.011 187 I CA -0.628 60.838 61.300 0.277 0.000 1.107 187 I CB 2.012 40.012 38.000 0.001 0.000 1.285 187 I HN 0.599 nan 8.210 nan 0.000 0.436 188 S N 2.474 118.416 115.700 0.404 0.000 2.720 188 S HA 0.507 4.982 4.470 0.007 0.000 0.287 188 S C -0.343 174.456 174.600 0.332 0.000 1.168 188 S CA -0.900 57.516 58.200 0.360 0.000 0.832 188 S CB 1.278 64.610 63.200 0.219 0.000 1.166 188 S HN 0.797 nan 8.310 nan 0.000 0.493 189 N N 0.723 119.530 118.700 0.178 0.000 2.714 189 N HA -0.157 4.588 4.740 0.007 0.000 0.253 189 N C -0.227 175.242 175.510 -0.068 0.000 1.024 189 N CA 0.733 53.817 53.050 0.058 0.000 0.726 189 N CB -1.011 37.516 38.487 0.066 0.000 0.908 189 N HN 0.738 nan 8.380 nan 0.000 0.542 190 R N 1.475 121.842 120.500 -0.222 0.000 2.538 190 R HA 0.045 4.389 4.340 0.007 0.000 0.282 190 R C 0.585 176.643 176.300 -0.405 0.000 1.009 190 R CA 0.274 55.928 56.100 -0.744 0.000 1.063 190 R CB 0.510 30.267 30.300 -0.906 0.000 0.945 190 R HN 0.333 nan 8.270 nan 0.000 0.414 191 R N 2.200 122.478 120.500 -0.371 0.000 2.668 191 R HA 0.190 4.534 4.340 0.007 0.000 0.272 191 R C -1.521 174.689 176.300 -0.150 0.000 1.019 191 R CA -0.682 55.304 56.100 -0.189 0.000 0.894 191 R CB 1.410 31.653 30.300 -0.095 0.000 1.228 191 R HN 0.524 nan 8.270 nan 0.000 0.460 192 S N 0.638 116.279 115.700 -0.098 0.000 2.531 192 S HA 0.199 4.673 4.470 0.007 0.000 0.279 192 S C 1.049 175.643 174.600 -0.009 0.000 1.305 192 S CA -0.082 58.086 58.200 -0.053 0.000 1.058 192 S CB 0.356 63.526 63.200 -0.051 0.000 0.899 192 S HN 0.541 nan 8.310 nan 0.000 0.493 193 V N 3.258 123.190 119.914 0.031 0.000 3.635 193 V HA 0.513 4.638 4.120 0.007 0.000 0.266 193 V C -0.306 175.865 176.094 0.128 0.000 1.316 193 V CA -0.112 62.228 62.300 0.067 0.000 1.060 193 V CB -0.759 31.119 31.823 0.091 0.000 0.820 193 V HN 0.813 nan 8.190 nan 0.000 0.447 194 Y N 0.495 120.766 120.300 -0.049 0.000 2.424 194 Y HA 0.619 5.174 4.550 0.008 0.000 0.323 194 Y C -1.012 174.867 175.900 -0.035 0.000 1.174 194 Y CA -1.324 56.745 58.100 -0.053 0.000 1.060 194 Y CB 1.691 40.102 38.460 -0.081 0.000 1.314 194 Y HN 0.033 nan 8.280 nan 0.000 0.439 195 K N 5.321 125.325 120.400 -0.660 0.000 2.274 195 K HA 0.544 4.869 4.320 0.007 0.000 0.262 195 K C -1.398 174.767 176.600 -0.725 0.000 0.961 195 K CA -0.761 55.259 56.287 -0.446 0.000 0.833 195 K CB 1.211 33.547 32.500 -0.273 0.000 1.102 195 K HN 0.502 nan 8.250 nan 0.000 0.436 196 L N 3.061 124.119 121.223 -0.274 0.000 2.456 196 L HA 0.075 4.419 4.340 0.007 0.000 0.272 196 L C 0.429 177.230 176.870 -0.115 0.000 1.189 196 L CA 0.474 55.254 54.840 -0.100 0.000 0.846 196 L CB 0.344 42.489 42.059 0.143 0.000 1.111 196 L HN 0.559 nan 8.230 nan 0.000 0.475 197 E N 2.981 123.144 120.200 -0.063 0.000 2.398 197 E HA 0.004 4.359 4.350 0.007 0.000 0.263 197 E C 0.630 177.237 176.600 0.012 0.000 1.046 197 E CA -0.534 55.850 56.400 -0.027 0.000 0.908 197 E CB 0.636 30.345 29.700 0.015 0.000 0.963 197 E HN 0.327 nan 8.360 nan 0.000 0.431 198 K N 2.542 122.930 120.400 -0.020 0.000 2.107 198 K HA -0.262 4.063 4.320 0.007 0.000 0.211 198 K C 1.660 178.268 176.600 0.013 0.000 1.049 198 K CA 2.113 58.388 56.287 -0.021 0.000 0.927 198 K CB -0.231 32.243 32.500 -0.043 0.000 0.714 198 K HN 0.605 nan 8.250 nan 0.000 0.452 199 E N 0.272 120.480 120.200 0.013 0.000 2.274 199 E HA -0.115 4.239 4.350 0.007 0.000 0.194 199 E C 1.547 178.164 176.600 0.029 0.000 0.996 199 E CA 0.811 57.219 56.400 0.014 0.000 0.840 199 E CB -0.208 29.495 29.700 0.006 0.000 0.772 199 E HN 0.392 nan 8.360 nan 0.000 0.491 200 E N 0.847 121.080 120.200 0.054 0.000 2.338 200 E HA -0.149 4.206 4.350 0.007 0.000 0.197 200 E C 0.285 176.945 176.600 0.100 0.000 1.007 200 E CA 0.435 56.882 56.400 0.078 0.000 0.849 200 E CB -0.016 29.755 29.700 0.119 0.000 0.774 200 E HN 0.145 nan 8.360 nan 0.000 0.506 201 Q N -0.911 118.959 119.800 0.117 0.000 1.261 201 Q HA -0.258 4.086 4.340 0.007 0.000 0.355 201 Q C 0.390 176.541 176.000 0.251 0.000 0.992 201 Q CA 1.449 57.353 55.803 0.170 0.000 0.652 201 Q CB -1.376 27.420 28.738 0.097 0.000 4.564 201 Q HN 0.293 nan 8.270 nan 0.000 0.538 202 I N 4.560 125.243 120.570 0.188 0.000 2.396 202 I HA 0.177 4.352 4.170 0.007 0.000 0.289 202 I C -1.952 174.162 176.117 -0.006 0.000 1.056 202 I CA -1.718 59.597 61.300 0.025 0.000 1.365 202 I CB 0.785 38.822 38.000 0.062 0.000 1.407 202 I HN 0.233 nan 8.210 nan 0.000 0.509 203 P HA 0.200 nan 4.420 nan 0.000 0.278 203 P C -0.676 176.580 177.300 -0.072 0.000 1.238 203 P CA -0.071 63.003 63.100 -0.043 0.000 0.794 203 P CB 2.030 33.701 31.700 -0.049 0.000 0.955 204 D N 1.159 121.545 120.400 -0.024 0.000 3.438 204 D HA 0.230 4.874 4.640 0.007 0.000 0.170 204 D C 0.320 176.607 176.300 -0.023 0.000 1.164 204 D CA -0.022 53.960 54.000 -0.031 0.000 1.482 204 D CB 0.005 40.828 40.800 0.039 0.000 1.147 204 D HN 0.348 nan 8.370 nan 0.000 0.187 205 G N 0.663 109.474 108.800 0.018 0.000 2.527 205 G HA2 0.448 4.412 3.960 0.007 0.000 0.248 205 G HA3 0.448 4.412 3.960 0.007 0.000 0.248 205 G C -0.312 174.614 174.900 0.043 0.000 1.231 205 G CA -0.061 45.063 45.100 0.039 0.000 0.838 205 G HN 0.376 nan 8.290 nan 0.000 0.570 206 M N 0.985 120.620 119.600 0.058 0.000 2.470 206 M HA 0.526 5.010 4.480 0.007 0.000 0.285 206 M C -0.689 175.689 176.300 0.129 0.000 1.213 206 M CA -0.738 54.608 55.300 0.076 0.000 0.901 206 M CB 1.975 34.588 32.600 0.021 0.000 1.718 206 M HN 0.847 nan 8.290 nan 0.000 0.469 207 C N 2.009 121.427 119.300 0.196 0.000 3.080 207 C HA 0.795 5.260 4.460 0.007 0.000 0.307 207 C C -0.587 174.601 174.990 0.330 0.000 1.311 207 C CA -1.085 58.086 59.018 0.255 0.000 1.533 207 C CB 0.944 28.847 27.740 0.271 0.000 1.970 207 C HN 1.043 nan 8.230 nan 0.000 0.467 208 I N 2.031 122.783 120.570 0.303 0.000 2.566 208 I HA 0.503 4.678 4.170 0.007 0.000 0.303 208 I C -0.352 175.936 176.117 0.284 0.000 0.983 208 I CA 0.258 61.721 61.300 0.272 0.000 1.235 208 I CB 1.401 39.536 38.000 0.225 0.000 1.386 208 I HN 1.024 nan 8.210 nan 0.000 0.494 209 D N 4.374 124.908 120.400 0.223 0.000 2.506 209 D HA 0.392 5.037 4.640 0.007 0.000 0.254 209 D C 0.285 176.551 176.300 -0.056 0.000 1.089 209 D CA -0.536 53.464 54.000 -0.001 0.000 1.050 209 D CB 1.361 42.220 40.800 0.098 0.000 1.221 209 D HN 0.457 nan 8.370 nan 0.000 0.589 210 A N -0.720 122.003 122.820 -0.161 0.000 2.206 210 A HA -0.028 4.296 4.320 0.007 0.000 0.211 210 A C 1.286 178.848 177.584 -0.036 0.000 1.158 210 A CA 0.585 52.567 52.037 -0.092 0.000 0.761 210 A CB -0.675 18.255 19.000 -0.116 0.000 0.801 210 A HN 0.619 nan 8.150 nan 0.000 0.473 211 E N -1.238 118.950 120.200 -0.020 0.000 2.479 211 E HA 0.291 4.646 4.350 0.007 0.000 0.193 211 E C 1.080 177.688 176.600 0.013 0.000 1.049 211 E CA 0.243 56.643 56.400 0.001 0.000 0.870 211 E CB 0.042 29.743 29.700 0.003 0.000 0.944 211 E HN 0.644 nan 8.360 nan 0.000 0.492 212 G N 1.735 110.553 108.800 0.030 0.000 2.159 212 G HA2 -0.242 3.723 3.960 0.007 0.000 0.256 212 G HA3 -0.242 3.723 3.960 0.007 0.000 0.256 212 G C 0.227 175.120 174.900 -0.011 0.000 0.977 212 G CA 0.048 45.175 45.100 0.046 0.000 0.652 212 G HN 0.003 nan 8.290 nan 0.000 0.531 213 K N -0.121 120.262 120.400 -0.027 0.000 2.090 213 K HA 0.743 5.067 4.320 0.007 0.000 0.250 213 K C 0.527 177.046 176.600 -0.134 0.000 1.004 213 K CA -0.532 55.670 56.287 -0.140 0.000 0.919 213 K CB 0.975 33.358 32.500 -0.196 0.000 1.045 213 K HN 0.281 nan 8.250 nan 0.000 0.471 214 L N 1.015 122.050 121.223 -0.314 0.000 2.356 214 L HA 0.411 4.756 4.340 0.007 0.000 0.277 214 L C -1.057 175.560 176.870 -0.422 0.000 0.996 214 L CA -0.825 53.861 54.840 -0.255 0.000 0.822 214 L CB 1.155 43.002 42.059 -0.354 0.000 1.256 214 L HN 0.434 nan 8.230 nan 0.000 0.413 215 W N 3.591 124.866 121.300 -0.042 0.000 2.318 215 W HA 0.581 5.245 4.660 0.007 0.000 0.315 215 W C -0.697 175.785 176.519 -0.061 0.000 1.033 215 W CA -0.571 56.748 57.345 -0.044 0.000 1.275 215 W CB 1.596 31.054 29.460 -0.004 0.000 1.250 215 W HN 0.024 nan 8.180 nan 0.000 0.421 216 V N 3.861 123.816 119.914 0.068 0.000 2.417 216 V HA 0.689 4.814 4.120 0.007 0.000 0.291 216 V C 0.359 176.487 176.094 0.057 0.000 1.024 216 V CA -1.236 61.082 62.300 0.031 0.000 0.861 216 V CB 0.992 32.794 31.823 -0.036 0.000 0.985 216 V HN 0.596 nan 8.190 nan 0.000 0.436 217 A N 3.823 126.677 122.820 0.056 0.000 2.401 217 A HA 0.484 4.809 4.320 0.007 0.000 0.259 217 A C -0.034 177.579 177.584 0.050 0.000 1.103 217 A CA -0.186 51.879 52.037 0.046 0.000 0.789 217 A CB 0.163 19.191 19.000 0.046 0.000 1.035 217 A HN 0.906 nan 8.150 nan 0.000 0.491 218 C N 2.686 122.012 119.300 0.042 0.000 2.294 218 C HA 0.352 4.817 4.460 0.007 0.000 0.319 218 C C -0.103 174.923 174.990 0.061 0.000 1.164 218 C CA -0.632 58.419 59.018 0.057 0.000 1.497 218 C CB -1.514 26.250 27.740 0.039 0.000 2.061 218 C HN 0.782 nan 8.230 nan 0.000 0.438 219 Y N 3.695 123.983 120.300 -0.019 0.000 2.526 219 Y HA 0.109 4.664 4.550 0.008 0.000 0.330 219 Y C 1.228 177.125 175.900 -0.005 0.000 1.156 219 Y CA 1.472 59.561 58.100 -0.018 0.000 1.419 219 Y CB 0.075 38.520 38.460 -0.025 0.000 1.250 219 Y HN 0.949 nan 8.280 nan 0.000 0.540 220 N N 1.341 119.668 118.700 -0.621 0.000 2.961 220 N HA -0.276 4.468 4.740 0.007 0.000 0.223 220 N C 1.193 176.605 175.510 -0.162 0.000 0.866 220 N CA 0.816 53.659 53.050 -0.346 0.000 1.030 220 N CB -1.267 37.117 38.487 -0.173 0.000 1.037 220 N HN 0.842 nan 8.380 nan 0.000 0.608 221 G N 0.175 108.909 108.800 -0.110 0.000 2.464 221 G HA2 0.262 4.227 3.960 0.007 0.000 0.217 221 G HA3 0.262 4.227 3.960 0.007 0.000 0.217 221 G C 1.178 176.030 174.900 -0.080 0.000 1.138 221 G CA 0.958 46.024 45.100 -0.057 0.000 0.793 221 G HN 0.845 nan 8.290 nan 0.000 0.539 222 G N 0.148 108.876 108.800 -0.121 0.000 2.249 222 G HA2 -0.250 3.715 3.960 0.007 0.000 0.273 222 G HA3 -0.250 3.715 3.960 0.007 0.000 0.273 222 G C 0.267 175.095 174.900 -0.119 0.000 1.036 222 G CA 0.882 45.900 45.100 -0.137 0.000 0.824 222 G HN 1.116 nan 8.290 nan 0.000 0.504 223 R N -2.365 118.081 120.500 -0.090 0.000 2.716 223 R HA 0.753 5.097 4.340 0.007 0.000 0.271 223 R C -0.814 175.471 176.300 -0.024 0.000 1.028 223 R CA -0.529 55.538 56.100 -0.054 0.000 0.883 223 R CB 1.517 31.799 30.300 -0.029 0.000 1.250 223 R HN 1.031 nan 8.270 nan 0.000 0.465 224 V N -0.800 119.122 119.914 0.015 0.000 2.823 224 V HA 0.794 4.919 4.120 0.007 0.000 0.312 224 V C -0.070 176.085 176.094 0.101 0.000 1.072 224 V CA -0.975 61.373 62.300 0.081 0.000 0.937 224 V CB 1.756 33.667 31.823 0.146 0.000 1.013 224 V HN 0.843 nan 8.190 nan 0.000 0.430 225 I N 0.516 121.106 120.570 0.033 0.000 2.545 225 I HA 0.696 4.870 4.170 0.007 0.000 0.292 225 I C -0.435 175.440 176.117 -0.402 0.000 1.040 225 I CA -0.923 60.290 61.300 -0.146 0.000 1.068 225 I CB 2.007 39.915 38.000 -0.153 0.000 1.251 225 I HN 0.845 nan 8.210 nan 0.000 0.424 226 R N 6.752 126.832 120.500 -0.700 0.000 2.229 226 R HA 0.680 5.025 4.340 0.007 0.000 0.328 226 R C -1.504 174.361 176.300 -0.726 0.000 1.009 226 R CA -0.582 54.835 56.100 -1.137 0.000 0.864 226 R CB 1.092 30.448 30.300 -1.574 0.000 1.085 226 R HN 0.783 nan 8.270 nan 0.000 0.453 227 L N 2.810 123.633 121.223 -0.666 0.000 2.329 227 L HA 0.366 4.710 4.340 0.007 0.000 0.279 227 L C -0.093 176.525 176.870 -0.420 0.000 1.014 227 L CA -1.044 53.460 54.840 -0.560 0.000 0.814 227 L CB 1.732 43.420 42.059 -0.619 0.000 1.257 227 L HN 0.470 nan 8.230 nan 0.000 0.424 228 D N 4.732 124.946 120.400 -0.311 0.000 2.344 228 D HA 0.101 4.746 4.640 0.007 0.000 0.253 228 D C -1.472 174.719 176.300 -0.182 0.000 1.255 228 D CA -1.402 52.470 54.000 -0.212 0.000 0.894 228 D CB 1.625 42.343 40.800 -0.136 0.000 1.067 228 D HN 0.352 nan 8.370 nan 0.000 0.492 229 P HA -0.101 nan 4.420 nan 0.000 0.229 229 P C 1.312 178.607 177.300 -0.007 0.000 1.160 229 P CA 0.232 63.228 63.100 -0.173 0.000 0.777 229 P CB 0.771 32.231 31.700 -0.400 0.000 0.814 230 V N 0.729 120.640 119.914 -0.005 0.000 2.992 230 V HA -0.048 4.076 4.120 0.007 0.000 0.250 230 V C 2.435 178.537 176.094 0.014 0.000 1.090 230 V CA 2.340 64.659 62.300 0.031 0.000 1.101 230 V CB -0.904 30.943 31.823 0.040 0.000 0.743 230 V HN 0.253 nan 8.190 nan 0.000 0.468 231 T N -3.507 111.042 114.554 -0.009 0.000 3.051 231 T HA 0.257 4.611 4.350 0.007 0.000 0.255 231 T C 1.616 176.319 174.700 0.006 0.000 1.085 231 T CA 1.122 63.219 62.100 -0.006 0.000 1.109 231 T CB 0.569 69.425 68.868 -0.020 0.000 0.921 231 T HN 1.217 nan 8.240 nan 0.000 0.488 232 G N 1.362 110.168 108.800 0.009 0.000 2.176 232 G HA2 -0.185 3.780 3.960 0.007 0.000 0.253 232 G HA3 -0.185 3.780 3.960 0.007 0.000 0.253 232 G C -0.037 174.931 174.900 0.114 0.000 0.979 232 G CA 0.111 45.248 45.100 0.061 0.000 0.641 232 G HN 0.627 nan 8.290 nan 0.000 0.530 233 K N 0.168 120.578 120.400 0.016 0.000 2.156 233 K HA 0.496 4.820 4.320 0.007 0.000 0.250 233 K C 0.498 176.999 176.600 -0.165 0.000 0.955 233 K CA -0.991 55.303 56.287 0.013 0.000 0.855 233 K CB 1.620 34.119 32.500 -0.002 0.000 1.101 233 K HN 0.376 nan 8.250 nan 0.000 0.434 234 R N 2.324 122.722 120.500 -0.170 0.000 2.491 234 R HA 0.116 4.461 4.340 0.007 0.000 0.283 234 R C 0.416 176.581 176.300 -0.224 0.000 1.072 234 R CA 0.069 55.966 56.100 -0.338 0.000 1.048 234 R CB 0.297 30.444 30.300 -0.255 0.000 0.983 234 R HN 0.605 nan 8.270 nan 0.000 0.450 235 L N 2.022 123.075 121.223 -0.282 0.000 2.515 235 L HA 0.242 4.586 4.340 0.007 0.000 0.223 235 L C 0.605 177.367 176.870 -0.180 0.000 1.079 235 L CA 0.337 55.049 54.840 -0.214 0.000 0.857 235 L CB 0.284 42.197 42.059 -0.244 0.000 1.050 235 L HN 0.698 nan 8.230 nan 0.000 0.476 236 Q N -1.216 118.453 119.800 -0.218 0.000 2.666 236 Q HA 0.275 4.619 4.340 0.007 0.000 0.276 236 Q C -1.611 174.311 176.000 -0.130 0.000 0.952 236 Q CA -0.351 55.368 55.803 -0.139 0.000 0.850 236 Q CB 2.405 31.075 28.738 -0.114 0.000 1.512 236 Q HN -0.148 nan 8.270 nan 0.000 0.395 237 T N 1.292 115.819 114.554 -0.046 0.000 2.879 237 T HA 0.501 4.856 4.350 0.007 0.000 0.290 237 T C -1.293 173.424 174.700 0.029 0.000 0.993 237 T CA -0.399 61.690 62.100 -0.018 0.000 0.975 237 T CB 1.341 70.196 68.868 -0.022 0.000 0.981 237 T HN 0.275 nan 8.240 nan 0.000 0.439 238 V N 4.813 124.765 119.914 0.064 0.000 2.334 238 V HA 0.353 4.478 4.120 0.007 0.000 0.281 238 V C 0.254 176.343 176.094 -0.008 0.000 1.016 238 V CA -0.920 61.409 62.300 0.048 0.000 0.832 238 V CB 1.219 33.099 31.823 0.096 0.000 0.999 238 V HN 0.704 nan 8.190 nan 0.000 0.439 239 K N 4.518 124.898 120.400 -0.033 0.000 2.270 239 K HA 0.547 4.871 4.320 0.007 0.000 0.276 239 K C -0.870 175.663 176.600 -0.111 0.000 1.023 239 K CA -0.378 55.870 56.287 -0.066 0.000 0.955 239 K CB 1.301 33.767 32.500 -0.056 0.000 0.975 239 K HN 0.365 nan 8.250 nan 0.000 0.471 240 L N 3.604 124.726 121.223 -0.168 0.000 2.322 240 L HA 0.320 4.665 4.340 0.007 0.000 0.269 240 L C -1.678 175.026 176.870 -0.277 0.000 1.012 240 L CA -1.670 52.996 54.840 -0.289 0.000 0.815 240 L CB 1.522 43.325 42.059 -0.427 0.000 1.295 240 L HN 0.517 nan 8.230 nan 0.000 0.438 241 P HA 0.062 nan 4.420 nan 0.000 0.258 241 P C -0.844 176.345 177.300 -0.186 0.000 1.403 241 P CA 0.310 63.302 63.100 -0.179 0.000 0.826 241 P CB -0.119 31.546 31.700 -0.060 0.000 1.414 242 V N -4.319 115.425 119.914 -0.284 0.000 2.841 242 V HA 0.462 4.586 4.120 0.007 0.000 0.310 242 V C 0.406 176.377 176.094 -0.204 0.000 1.090 242 V CA -0.750 61.420 62.300 -0.217 0.000 0.930 242 V CB 2.237 33.923 31.823 -0.227 0.000 1.014 242 V HN -0.334 nan 8.190 nan 0.000 0.425 243 D N 1.439 121.740 120.400 -0.165 0.000 2.162 243 D HA 0.034 4.679 4.640 0.007 0.000 0.203 243 D C 0.977 177.123 176.300 -0.256 0.000 0.967 243 D CA 1.339 55.228 54.000 -0.185 0.000 0.840 243 D CB 0.291 40.989 40.800 -0.170 0.000 0.972 243 D HN 0.680 nan 8.370 nan 0.000 0.482 244 K N 1.605 121.850 120.400 -0.259 0.000 3.141 244 K HA 0.109 4.433 4.320 0.007 0.000 0.248 244 K C -0.287 176.241 176.600 -0.121 0.000 1.282 244 K CA -0.154 55.924 56.287 -0.348 0.000 1.251 244 K CB 0.302 32.614 32.500 -0.313 0.000 1.533 244 K HN 0.076 nan 8.250 nan 0.000 0.409 245 T N -1.213 113.273 114.554 -0.114 0.000 2.866 245 T HA -0.054 4.301 4.350 0.007 0.000 0.293 245 T C 1.333 176.087 174.700 0.090 0.000 1.005 245 T CA -0.013 62.063 62.100 -0.041 0.000 1.162 245 T CB 0.870 69.685 68.868 -0.089 0.000 0.968 245 T HN 0.383 nan 8.240 nan 0.000 0.530 246 T N 0.053 114.672 114.554 0.108 0.000 3.056 246 T HA 0.364 4.719 4.350 0.007 0.000 0.243 246 T C 0.795 175.547 174.700 0.088 0.000 0.995 246 T CA 0.078 62.268 62.100 0.149 0.000 1.091 246 T CB 0.341 69.297 68.868 0.147 0.000 0.990 246 T HN 0.648 nan 8.240 nan 0.000 0.464 247 S N -0.440 115.298 115.700 0.064 0.000 2.656 247 S HA 0.712 5.187 4.470 0.007 0.000 0.273 247 S C -1.626 172.994 174.600 0.034 0.000 1.168 247 S CA -0.398 57.837 58.200 0.059 0.000 0.817 247 S CB 1.472 64.720 63.200 0.080 0.000 1.146 247 S HN 1.014 nan 8.310 nan 0.000 0.475 248 C N 0.803 120.123 119.300 0.033 0.000 3.239 248 C HA 0.966 5.430 4.460 0.007 0.000 0.317 248 C C -0.457 174.529 174.990 -0.006 0.000 1.310 248 C CA -0.864 58.139 59.018 -0.024 0.000 1.371 248 C CB -0.011 27.666 27.740 -0.105 0.000 1.714 248 C HN 1.375 nan 8.230 nan 0.000 0.473 249 C N 0.027 119.302 119.300 -0.043 0.000 3.291 249 C HA 0.884 5.349 4.460 0.007 0.000 0.316 249 C C -1.160 173.762 174.990 -0.113 0.000 1.391 249 C CA -0.653 58.377 59.018 0.021 0.000 1.394 249 C CB 0.587 28.443 27.740 0.194 0.000 1.744 249 C HN 0.915 nan 8.230 nan 0.000 0.461 250 F N 0.986 120.997 119.950 0.102 0.000 2.399 250 F HA 0.755 5.287 4.527 0.007 0.000 0.334 250 F C 1.027 176.943 175.800 0.194 0.000 1.097 250 F CA 1.553 59.594 58.000 0.068 0.000 1.076 250 F CB 2.051 41.072 39.000 0.035 0.000 1.162 250 F HN 1.195 nan 8.300 nan 0.000 0.495 251 G N 0.138 108.988 108.800 0.083 0.000 2.772 251 G HA2 0.557 4.521 3.960 0.007 0.000 0.284 251 G HA3 0.557 4.521 3.960 0.007 0.000 0.284 251 G C -0.209 173.999 174.900 -1.154 0.000 1.217 251 G CA -0.108 44.476 45.100 -0.860 0.000 0.831 251 G HN 1.182 nan 8.290 nan 0.000 0.523 252 G N -0.540 107.056 108.800 -2.006 0.000 2.697 252 G HA2 -0.111 3.853 3.960 0.007 0.000 0.240 252 G HA3 -0.111 3.853 3.960 0.007 0.000 0.240 252 G C 0.236 174.773 174.900 -0.604 0.000 1.346 252 G CA 0.340 44.902 45.100 -0.897 0.000 0.887 252 G HN 0.932 nan 8.290 nan 0.000 0.569 253 K N 1.247 121.496 120.400 -0.252 0.000 2.412 253 K HA 0.132 4.456 4.320 0.007 0.000 0.284 253 K C 0.819 177.329 176.600 -0.149 0.000 1.046 253 K CA 0.515 56.728 56.287 -0.122 0.000 0.999 253 K CB -0.283 32.213 32.500 -0.006 0.000 0.941 253 K HN 0.658 nan 8.250 nan 0.000 0.474 254 N N 3.652 122.271 118.700 -0.135 0.000 2.714 254 N HA -0.243 4.501 4.740 0.007 0.000 0.250 254 N C -0.867 174.633 175.510 -0.016 0.000 1.117 254 N CA 1.375 54.397 53.050 -0.047 0.000 0.719 254 N CB -1.730 36.754 38.487 -0.004 0.000 1.081 254 N HN 0.815 nan 8.380 nan 0.000 0.557 255 Y N -2.622 117.613 120.300 -0.108 0.000 3.825 255 Y HA -0.302 4.252 4.550 0.008 0.000 0.221 255 Y C 1.467 177.322 175.900 -0.076 0.000 1.195 255 Y CA 1.056 59.086 58.100 -0.117 0.000 1.699 255 Y CB -2.394 36.018 38.460 -0.080 0.000 1.531 255 Y HN 0.443 nan 8.280 nan 0.000 0.640 256 S N -2.427 113.250 115.700 -0.038 0.000 2.556 256 S HA 0.250 4.725 4.470 0.007 0.000 0.216 256 S C 0.327 174.924 174.600 -0.006 0.000 0.970 256 S CA -0.047 58.146 58.200 -0.011 0.000 0.912 256 S CB 0.467 63.639 63.200 -0.047 0.000 0.790 256 S HN 0.502 nan 8.310 nan 0.000 0.504 257 E N 1.034 121.185 120.200 -0.081 0.000 2.221 257 E HA 0.545 4.899 4.350 0.007 0.000 0.268 257 E C -1.047 175.330 176.600 -0.373 0.000 0.933 257 E CA -0.617 55.616 56.400 -0.279 0.000 0.809 257 E CB 1.688 31.120 29.700 -0.447 0.000 1.190 257 E HN 0.300 nan 8.360 nan 0.000 0.406 258 M N 2.529 121.756 119.600 -0.622 0.000 2.311 258 M HA 0.372 4.856 4.480 0.007 0.000 0.325 258 M C -1.869 173.990 176.300 -0.734 0.000 1.061 258 M CA -0.661 54.171 55.300 -0.781 0.000 0.957 258 M CB 0.918 32.899 32.600 -1.032 0.000 1.646 258 M HN 0.521 nan 8.290 nan 0.000 0.434 259 Y N 3.371 123.498 120.300 -0.288 0.000 2.330 259 Y HA 0.594 5.148 4.550 0.007 0.000 0.336 259 Y C -0.480 175.327 175.900 -0.156 0.000 1.036 259 Y CA -0.539 57.464 58.100 -0.161 0.000 1.125 259 Y CB 1.776 40.204 38.460 -0.053 0.000 1.194 259 Y HN 0.393 nan 8.280 nan 0.000 0.469 260 V N 2.993 122.924 119.914 0.029 0.000 2.531 260 V HA 0.414 4.539 4.120 0.007 0.000 0.301 260 V C -0.200 175.915 176.094 0.034 0.000 1.034 260 V CA -1.064 61.236 62.300 -0.000 0.000 0.865 260 V CB 1.902 33.685 31.823 -0.067 0.000 0.995 260 V HN 0.870 nan 8.190 nan 0.000 0.424 261 T N 1.016 115.579 114.554 0.015 0.000 2.899 261 T HA 0.731 5.086 4.350 0.007 0.000 0.284 261 T C -0.042 174.684 174.700 0.043 0.000 1.004 261 T CA -0.480 61.626 62.100 0.010 0.000 1.043 261 T CB 1.491 70.373 68.868 0.022 0.000 1.013 261 T HN 1.162 nan 8.240 nan 0.000 0.518 262 C N -0.668 118.668 119.300 0.061 0.000 3.336 262 C HA 0.974 5.438 4.460 0.007 0.000 0.339 262 C C -0.683 174.365 174.990 0.097 0.000 1.468 262 C CA -0.932 58.129 59.018 0.071 0.000 1.287 262 C CB 0.819 28.573 27.740 0.023 0.000 1.682 262 C HN 1.343 nan 8.230 nan 0.000 0.451 263 A N 0.299 123.182 122.820 0.105 0.000 2.356 263 A HA 0.815 5.140 4.320 0.007 0.000 0.310 263 A C 0.506 178.139 177.584 0.082 0.000 1.075 263 A CA -0.565 51.548 52.037 0.128 0.000 0.746 263 A CB 1.089 20.227 19.000 0.230 0.000 1.221 263 A HN 1.086 nan 8.150 nan 0.000 0.443 264 R N 1.145 121.690 120.500 0.076 0.000 2.223 264 R HA 0.031 4.376 4.340 0.007 0.000 0.198 264 R C -0.612 175.722 176.300 0.057 0.000 0.984 264 R CA 0.194 56.327 56.100 0.055 0.000 1.018 264 R CB 0.107 30.437 30.300 0.051 0.000 0.945 264 R HN 0.754 nan 8.270 nan 0.000 0.479 265 D N -0.126 120.320 120.400 0.076 0.000 2.399 265 D HA 0.166 4.811 4.640 0.007 0.000 0.241 265 D C 0.813 177.161 176.300 0.080 0.000 1.133 265 D CA 1.626 55.669 54.000 0.073 0.000 0.890 265 D CB 1.093 41.941 40.800 0.081 0.000 1.201 265 D HN 0.386 nan 8.370 nan 0.000 0.432 266 G N 1.438 110.275 108.800 0.062 0.000 2.184 266 G HA2 -0.316 3.648 3.960 0.007 0.000 0.264 266 G HA3 -0.316 3.648 3.960 0.007 0.000 0.264 266 G C 0.511 175.433 174.900 0.038 0.000 0.975 266 G CA 0.370 45.506 45.100 0.060 0.000 0.642 266 G HN 0.452 nan 8.290 nan 0.000 0.536 267 M N 1.424 121.040 119.600 0.026 0.000 2.226 267 M HA 0.410 4.895 4.480 0.007 0.000 0.324 267 M C 0.621 176.929 176.300 0.012 0.000 1.112 267 M CA -0.071 55.235 55.300 0.010 0.000 1.176 267 M CB 0.422 33.025 32.600 0.006 0.000 1.430 267 M HN 0.432 nan 8.290 nan 0.000 0.462 268 D N 1.419 121.823 120.400 0.006 0.000 2.385 268 D HA 0.361 5.006 4.640 0.007 0.000 0.254 268 D C -2.347 173.956 176.300 0.005 0.000 1.053 268 D CA -2.023 51.982 54.000 0.007 0.000 0.992 268 D CB 0.197 41.001 40.800 0.005 0.000 1.145 268 D HN 0.143 nan 8.370 nan 0.000 0.523 269 P HA -0.210 nan 4.420 nan 0.000 0.217 269 P C 0.916 178.218 177.300 0.003 0.000 1.162 269 P CA 1.881 64.984 63.100 0.005 0.000 0.901 269 P CB 0.177 31.880 31.700 0.006 0.000 0.793 270 E N -1.273 118.928 120.200 0.001 0.000 2.107 270 E HA -0.066 4.288 4.350 0.007 0.000 0.191 270 E C 2.336 178.934 176.600 -0.004 0.000 0.982 270 E CA 1.115 57.514 56.400 -0.001 0.000 0.809 270 E CB -0.889 28.809 29.700 -0.002 0.000 0.756 270 E HN 0.273 nan 8.360 nan 0.000 0.459 271 G N 1.941 110.737 108.800 -0.006 0.000 2.421 271 G HA2 -0.245 3.719 3.960 0.007 0.000 0.216 271 G HA3 -0.245 3.719 3.960 0.007 0.000 0.216 271 G C 1.635 176.532 174.900 -0.005 0.000 1.171 271 G CA 0.480 45.574 45.100 -0.011 0.000 0.775 271 G HN 0.074 nan 8.290 nan 0.000 0.543 272 L N -0.005 121.218 121.223 0.001 0.000 2.043 272 L HA -0.110 4.235 4.340 0.007 0.000 0.212 272 L C 2.963 179.837 176.870 0.007 0.000 1.075 272 L CA 0.672 55.516 54.840 0.007 0.000 0.752 272 L CB -0.424 41.641 42.059 0.011 0.000 0.891 272 L HN 0.215 nan 8.230 nan 0.000 0.432 273 L N -0.750 120.476 121.223 0.005 0.000 2.013 273 L HA -0.244 4.101 4.340 0.007 0.000 0.212 273 L C 2.384 179.256 176.870 0.004 0.000 1.073 273 L CA 1.406 56.248 54.840 0.004 0.000 0.753 273 L CB -0.380 41.681 42.059 0.002 0.000 0.890 273 L HN 0.273 nan 8.230 nan 0.000 0.432 274 R N -0.498 120.003 120.500 0.001 0.000 2.472 274 R HA 0.158 4.502 4.340 0.007 0.000 0.279 274 R C 0.070 176.372 176.300 0.002 0.000 0.953 274 R CA 0.110 56.211 56.100 0.001 0.000 1.088 274 R CB 0.612 30.910 30.300 -0.002 0.000 1.197 274 R HN 0.453 nan 8.270 nan 0.000 0.536 275 Q N 0.894 120.696 119.800 0.004 0.000 2.842 275 Q HA 0.195 4.540 4.340 0.007 0.000 0.323 275 Q C -1.879 174.141 176.000 0.033 0.000 1.111 275 Q CA -1.577 54.234 55.803 0.014 0.000 1.047 275 Q CB 1.280 30.015 28.738 -0.005 0.000 1.280 275 Q HN 0.004 nan 8.270 nan 0.000 0.475 276 P HA -0.133 nan 4.420 nan 0.000 0.226 276 P C 0.123 177.446 177.300 0.037 0.000 1.153 276 P CA 0.979 64.096 63.100 0.028 0.000 0.777 276 P CB 0.385 32.096 31.700 0.019 0.000 0.794 277 E N -0.276 119.968 120.200 0.073 0.000 2.437 277 E HA 0.270 4.624 4.350 0.007 0.000 0.189 277 E C 0.524 177.226 176.600 0.169 0.000 1.054 277 E CA -0.490 55.964 56.400 0.089 0.000 0.874 277 E CB -0.022 29.752 29.700 0.122 0.000 1.011 277 E HN 0.156 nan 8.360 nan 0.000 0.474 278 A N 0.574 123.467 122.820 0.121 0.000 2.540 278 A HA 0.317 4.641 4.320 0.007 0.000 0.239 278 A C 1.482 179.123 177.584 0.094 0.000 1.061 278 A CA 0.869 52.968 52.037 0.103 0.000 0.758 278 A CB -0.244 18.784 19.000 0.047 0.000 0.991 278 A HN 0.405 nan 8.150 nan 0.000 0.502 279 G N 1.365 110.228 108.800 0.105 0.000 2.234 279 G HA2 -0.038 3.927 3.960 0.007 0.000 0.260 279 G HA3 -0.038 3.927 3.960 0.007 0.000 0.260 279 G C 1.019 175.944 174.900 0.043 0.000 0.987 279 G CA 0.661 45.807 45.100 0.077 0.000 0.625 279 G HN 1.986 nan 8.290 nan 0.000 0.532 280 G N -0.472 108.363 108.800 0.058 0.000 2.616 280 G HA2 0.527 4.491 3.960 0.007 0.000 0.268 280 G HA3 0.527 4.491 3.960 0.007 0.000 0.268 280 G C 0.089 174.881 174.900 -0.181 0.000 1.213 280 G CA -0.368 44.636 45.100 -0.159 0.000 0.926 280 G HN 0.444 nan 8.290 nan 0.000 0.523 281 I N 0.474 120.789 120.570 -0.426 0.000 2.336 281 I HA 0.325 4.500 4.170 0.007 0.000 0.292 281 I C -0.675 175.195 176.117 -0.413 0.000 0.991 281 I CA -0.429 60.650 61.300 -0.369 0.000 1.227 281 I CB 0.904 38.544 38.000 -0.600 0.000 1.366 281 I HN 0.204 nan 8.210 nan 0.000 0.466 282 F N 4.877 124.713 119.950 -0.190 0.000 2.422 282 F HA 0.440 4.971 4.527 0.007 0.000 0.333 282 F C 0.595 176.268 175.800 -0.212 0.000 1.095 282 F CA -0.736 57.158 58.000 -0.177 0.000 1.038 282 F CB 1.569 40.474 39.000 -0.157 0.000 1.156 282 F HN 0.337 nan 8.300 nan 0.000 0.483 283 K N 3.931 124.268 120.400 -0.105 0.000 2.274 283 K HA 0.622 4.947 4.320 0.007 0.000 0.262 283 K C -1.413 175.026 176.600 -0.267 0.000 0.961 283 K CA -0.411 55.653 56.287 -0.372 0.000 0.833 283 K CB 0.922 33.197 32.500 -0.374 0.000 1.102 283 K HN 0.663 nan 8.250 nan 0.000 0.436 284 I N 4.384 124.740 120.570 -0.355 0.000 2.355 284 I HA 0.193 4.367 4.170 0.007 0.000 0.288 284 I C 0.104 176.065 176.117 -0.259 0.000 0.999 284 I CA -0.696 60.453 61.300 -0.252 0.000 1.163 284 I CB 1.756 39.600 38.000 -0.260 0.000 1.316 284 I HN 0.688 nan 8.210 nan 0.000 0.454 285 T N 1.115 115.568 114.554 -0.169 0.000 2.925 285 T HA 0.659 5.014 4.350 0.007 0.000 0.285 285 T C 0.799 175.450 174.700 -0.082 0.000 1.021 285 T CA -0.086 61.936 62.100 -0.129 0.000 1.042 285 T CB 1.802 70.608 68.868 -0.104 0.000 1.037 285 T HN 1.018 nan 8.240 nan 0.000 0.481 286 G N 0.971 109.737 108.800 -0.057 0.000 2.137 286 G HA2 -0.210 3.755 3.960 0.007 0.000 0.237 286 G HA3 -0.210 3.755 3.960 0.007 0.000 0.237 286 G C 0.631 175.525 174.900 -0.011 0.000 1.002 286 G CA 0.204 45.287 45.100 -0.027 0.000 0.702 286 G HN 0.814 nan 8.290 nan 0.000 0.515 287 L N 0.074 121.285 121.223 -0.020 0.000 2.265 287 L HA 0.172 4.516 4.340 0.007 0.000 0.215 287 L C 2.512 179.434 176.870 0.086 0.000 1.117 287 L CA 1.319 56.176 54.840 0.027 0.000 0.782 287 L CB -0.382 41.653 42.059 -0.040 0.000 0.914 287 L HN 1.196 nan 8.230 nan 0.000 0.441 288 G N 0.458 109.287 108.800 0.049 0.000 2.155 288 G HA2 -0.262 3.702 3.960 0.007 0.000 0.257 288 G HA3 -0.262 3.702 3.960 0.007 0.000 0.257 288 G C 0.210 175.140 174.900 0.051 0.000 0.983 288 G CA 0.396 45.523 45.100 0.044 0.000 0.676 288 G HN 0.380 nan 8.290 nan 0.000 0.528 289 V N -2.801 117.148 119.914 0.059 0.000 2.789 289 V HA 0.914 5.038 4.120 0.007 0.000 0.311 289 V C -0.110 175.892 176.094 -0.153 0.000 1.073 289 V CA -0.827 61.472 62.300 -0.002 0.000 0.921 289 V CB 1.909 33.797 31.823 0.109 0.000 1.009 289 V HN 0.774 nan 8.190 nan 0.000 0.426 290 K N 2.836 123.081 120.400 -0.259 0.000 2.118 290 K HA 0.881 5.206 4.320 0.007 0.000 0.254 290 K C 0.252 176.363 176.600 -0.815 0.000 0.961 290 K CA -0.075 55.981 56.287 -0.384 0.000 0.876 290 K CB 1.870 34.284 32.500 -0.143 0.000 1.077 290 K HN 1.035 nan 8.250 nan 0.000 0.440 291 G N 1.629 109.851 108.800 -0.964 0.000 2.606 291 G HA2 0.532 4.496 3.960 0.007 0.000 0.262 291 G HA3 0.532 4.496 3.960 0.007 0.000 0.262 291 G C -0.303 174.397 174.900 -0.333 0.000 1.394 291 G CA -1.039 43.562 45.100 -0.832 0.000 1.044 291 G HN 0.830 nan 8.290 nan 0.000 0.553 292 I N -3.195 117.178 120.570 -0.328 0.000 3.108 292 I HA 0.829 5.004 4.170 0.007 0.000 0.312 292 I C 0.111 175.717 176.117 -0.852 0.000 1.095 292 I CA -1.449 59.559 61.300 -0.487 0.000 1.000 292 I CB 2.054 39.914 38.000 -0.233 0.000 1.229 292 I HN 0.626 nan 8.210 nan 0.000 0.454 293 A N 3.255 125.504 122.820 -0.952 0.000 2.371 293 A HA 0.678 5.002 4.320 0.007 0.000 0.257 293 A C -2.267 175.027 177.584 -0.482 0.000 1.089 293 A CA -1.118 50.441 52.037 -0.796 0.000 0.794 293 A CB -0.586 18.178 19.000 -0.394 0.000 1.029 293 A HN 0.704 nan 8.150 nan 0.000 0.488 294 P HA 0.331 nan 4.420 nan 0.000 0.276 294 P C -1.138 175.913 177.300 -0.415 0.000 1.252 294 P CA -0.096 62.859 63.100 -0.242 0.000 0.802 294 P CB 0.372 32.074 31.700 0.003 0.000 1.035 295 Y N -0.903 119.389 120.300 -0.013 0.000 2.316 295 Y HA 0.315 4.870 4.550 0.007 0.000 0.324 295 Y C 1.136 177.011 175.900 -0.042 0.000 1.267 295 Y CA 0.083 58.145 58.100 -0.063 0.000 1.311 295 Y CB 0.758 39.123 38.460 -0.159 0.000 1.267 295 Y HN 0.205 nan 8.280 nan 0.000 0.516 296 S N 0.822 116.592 115.700 0.116 0.000 2.454 296 S HA 0.208 4.683 4.470 0.007 0.000 0.306 296 S C -1.283 173.342 174.600 0.042 0.000 1.100 296 S CA -0.738 57.493 58.200 0.051 0.000 1.087 296 S CB 0.499 63.707 63.200 0.014 0.000 1.019 296 S HN 0.483 nan 8.310 nan 0.000 0.480 297 Y N 2.749 122.990 120.300 -0.097 0.000 2.712 297 Y HA 0.229 4.784 4.550 0.008 0.000 0.333 297 Y C 0.952 176.815 175.900 -0.062 0.000 1.225 297 Y CA -0.427 57.608 58.100 -0.108 0.000 1.499 297 Y CB 0.324 38.685 38.460 -0.165 0.000 1.288 297 Y HN 0.749 nan 8.280 nan 0.000 0.575 298 A N 4.812 127.173 122.820 -0.764 0.000 2.251 298 A HA 0.375 4.699 4.320 0.007 0.000 0.209 298 A C 1.002 178.180 177.584 -0.677 0.000 1.187 298 A CA 0.559 52.246 52.037 -0.584 0.000 0.823 298 A CB -0.854 17.945 19.000 -0.335 0.000 0.846 298 A HN 0.898 nan 8.150 nan 0.000 0.486 299 G N 0.000 108.040 108.800 -1.266 0.000 5.446 299 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 299 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 299 G CA 0.000 44.884 45.100 -0.360 0.000 0.502 299 G HN 0.000 nan 8.290 nan 0.000 0.925