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 1i33_1_B DATA FIRST_RESID 1 DATA SEQUENCE APIKVGINGF GRIGRMVFQA ICDQGLIGTE IDVVAVVDMS TNAEYFAYQM DATA SEQUENCE KHDTVHGRPK YTVEAVKSSP SVETADVLVV NGHRIKCVKA QRNPADLPWG DATA SEQUENCE KLGVDYVIES TGLFTDKLKA EGHIKGGAKK VVISAPASGG AKTIVMGVNQ DATA SEQUENCE HEYSPASHHV VSNASCTTNC LAPIVHVLTK ENFGIETGLM TTIHSYTATQ DATA SEQUENCE KTVDGVSLKD WRGGRAAAVN IIPSTTGAAK AVGMVIPSTK GKLTGMSFRV DATA SEQUENCE PTPDVSVVDL TFRATRDTSI QEIDKAIKKA AQTYMKGILG FTDEELVSAD DATA SEQUENCE FINDNRSSVY DSKATLQNNL PGEKRFFKVV SWYDNEWAYS HRVVDLVRYM DATA SEQUENCE AAKDAASS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 P HA 0.119 nan 4.420 nan 0.000 0.257 2 P C -0.066 177.227 177.300 -0.011 0.000 1.162 2 P CA 0.458 63.545 63.100 -0.022 0.000 0.762 2 P CB 0.110 31.806 31.700 -0.007 0.000 0.753 3 I N 3.784 124.326 120.570 -0.045 0.000 2.581 3 I HA 0.001 4.171 4.170 -0.000 0.000 0.285 3 I C 0.933 177.059 176.117 0.016 0.000 1.129 3 I CA -0.156 61.120 61.300 -0.040 0.000 1.397 3 I CB 0.106 37.999 38.000 -0.179 0.000 1.399 3 I HN 0.082 nan 8.210 nan 0.000 0.537 4 K N 7.530 127.985 120.400 0.093 0.000 2.292 4 K HA 0.307 4.627 4.320 -0.000 0.000 0.290 4 K C -0.292 176.359 176.600 0.085 0.000 1.083 4 K CA -0.223 56.114 56.287 0.084 0.000 0.918 4 K CB 0.911 33.458 32.500 0.078 0.000 1.089 4 K HN 0.547 nan 8.250 nan 0.000 0.473 5 V N -0.906 119.031 119.914 0.038 0.000 2.919 5 V HA 0.961 5.081 4.120 -0.000 0.000 0.316 5 V C 0.111 176.173 176.094 -0.053 0.000 1.077 5 V CA -0.893 61.397 62.300 -0.017 0.000 0.977 5 V CB 2.082 33.892 31.823 -0.022 0.000 1.039 5 V HN 0.651 nan 8.190 nan 0.000 0.441 6 G N 3.293 111.975 108.800 -0.196 0.000 2.662 6 G HA2 0.652 4.612 3.960 -0.000 0.000 0.302 6 G HA3 0.652 4.612 3.960 -0.000 0.000 0.302 6 G C -1.170 173.649 174.900 -0.136 0.000 1.389 6 G CA -0.720 44.286 45.100 -0.156 0.000 0.998 6 G HN 0.657 nan 8.290 nan 0.000 0.502 7 I N 2.041 122.639 120.570 0.046 0.000 2.304 7 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 7 I C -0.295 175.940 176.117 0.195 0.000 1.018 7 I CA -1.128 60.227 61.300 0.091 0.000 1.260 7 I CB 1.112 39.196 38.000 0.141 0.000 1.390 7 I HN 0.399 nan 8.210 nan 0.000 0.475 8 N N 4.899 123.720 118.700 0.202 0.000 2.457 8 N HA 0.558 5.297 4.740 -0.000 0.000 0.250 8 N C -0.021 175.649 175.510 0.268 0.000 0.982 8 N CA 0.135 53.368 53.050 0.305 0.000 0.941 8 N CB 1.011 39.741 38.487 0.406 0.000 1.120 8 N HN 0.858 nan 8.380 nan 0.000 0.505 9 G N 3.085 112.037 108.800 0.254 0.000 2.860 9 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.547 9 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.547 9 G C -0.847 174.196 174.900 0.238 0.000 1.103 9 G CA -0.780 44.460 45.100 0.234 0.000 1.126 9 G HN 0.493 nan 8.290 nan 0.000 0.490 10 F N 3.535 123.488 119.950 0.004 0.000 2.560 10 F HA 0.558 5.084 4.527 -0.000 0.000 0.338 10 F C 1.068 176.873 175.800 0.008 0.000 1.201 10 F CA 0.063 58.000 58.000 -0.105 0.000 1.291 10 F CB 0.090 38.821 39.000 -0.449 0.000 1.627 10 F HN 0.608 nan 8.300 nan 0.000 0.588 11 G N 1.648 110.432 108.800 -0.027 0.000 2.990 11 G HA2 0.217 4.177 3.960 -0.000 0.000 0.208 11 G HA3 0.217 4.177 3.960 -0.000 0.000 0.208 11 G C 0.901 175.750 174.900 -0.085 0.000 1.334 11 G CA -0.467 44.627 45.100 -0.009 0.000 1.024 11 G HN 0.108 nan 8.290 nan 0.000 0.574 12 R N -0.594 119.906 120.500 0.001 0.000 2.122 12 R HA -0.137 4.203 4.340 -0.000 0.000 0.236 12 R C 2.521 178.830 176.300 0.014 0.000 1.129 12 R CA 1.360 57.473 56.100 0.023 0.000 0.925 12 R CB -1.032 29.318 30.300 0.083 0.000 0.850 12 R HN 0.518 nan 8.270 nan 0.000 0.431 13 I N -0.379 120.220 120.570 0.048 0.000 2.127 13 I HA -0.170 4.000 4.170 -0.000 0.000 0.241 13 I C 2.461 178.586 176.117 0.014 0.000 1.075 13 I CA 1.742 63.086 61.300 0.074 0.000 1.334 13 I CB -2.086 35.984 38.000 0.117 0.000 1.040 13 I HN 0.230 nan 8.210 nan 0.000 0.405 14 G N 1.266 110.054 108.800 -0.020 0.000 2.514 14 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 14 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 14 G C 1.896 176.675 174.900 -0.202 0.000 1.198 14 G CA 0.784 45.856 45.100 -0.045 0.000 0.780 14 G HN 0.342 nan 8.290 nan 0.000 0.565 15 R N -0.757 119.419 120.500 -0.541 0.000 2.081 15 R HA 0.002 4.342 4.340 -0.000 0.000 0.235 15 R C 2.777 179.009 176.300 -0.113 0.000 1.131 15 R CA 1.328 57.080 56.100 -0.581 0.000 0.960 15 R CB -0.400 29.539 30.300 -0.601 0.000 0.856 15 R HN 0.278 nan 8.270 nan 0.000 0.436 16 M N 0.362 119.919 119.600 -0.072 0.000 2.082 16 M HA -0.168 4.312 4.480 -0.000 0.000 0.258 16 M C 2.400 178.614 176.300 -0.144 0.000 1.069 16 M CA 1.554 56.829 55.300 -0.042 0.000 1.102 16 M CB -0.687 31.924 32.600 0.018 0.000 1.336 16 M HN 0.017 nan 8.290 nan 0.000 0.404 17 V N -0.347 119.507 119.914 -0.100 0.000 2.343 17 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 17 V C 2.194 178.219 176.094 -0.115 0.000 1.051 17 V CA 1.691 63.904 62.300 -0.144 0.000 1.036 17 V CB -0.914 30.868 31.823 -0.069 0.000 0.654 17 V HN 0.277 nan 8.190 nan 0.000 0.451 18 F N 1.182 121.066 119.950 -0.111 0.000 2.102 18 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 18 F C 2.574 178.291 175.800 -0.137 0.000 1.105 18 F CA 1.902 59.865 58.000 -0.062 0.000 1.239 18 F CB -0.465 38.615 39.000 0.135 0.000 0.991 18 F HN 0.168 nan 8.300 nan 0.000 0.474 19 Q N 0.021 119.738 119.800 -0.137 0.000 2.181 19 Q HA -0.188 4.152 4.340 -0.000 0.000 0.205 19 Q C 2.420 178.218 176.000 -0.336 0.000 0.980 19 Q CA 1.357 57.071 55.803 -0.148 0.000 0.862 19 Q CB -0.573 28.244 28.738 0.131 0.000 0.905 19 Q HN 0.544 nan 8.270 nan 0.000 0.429 20 A N 1.178 123.696 122.820 -0.503 0.000 1.902 20 A HA -0.163 4.156 4.320 -0.000 0.000 0.217 20 A C 2.049 179.277 177.584 -0.593 0.000 1.181 20 A CA 1.054 52.613 52.037 -0.796 0.000 0.623 20 A CB -0.550 17.890 19.000 -0.933 0.000 0.818 20 A HN 0.283 nan 8.150 nan 0.000 0.443 21 I N -0.534 119.730 120.570 -0.510 0.000 2.179 21 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 21 I C 2.542 178.378 176.117 -0.468 0.000 1.088 21 I CA 1.286 62.316 61.300 -0.450 0.000 1.357 21 I CB -0.648 37.092 38.000 -0.433 0.000 1.051 21 I HN 0.384 nan 8.210 nan 0.000 0.409 22 C N 0.513 119.418 119.300 -0.659 0.000 2.432 22 C HA -0.198 4.262 4.460 -0.000 0.000 0.277 22 C C 2.587 177.403 174.990 -0.290 0.000 1.249 22 C CA 1.098 59.724 59.018 -0.652 0.000 1.725 22 C CB -1.073 25.877 27.740 -1.316 0.000 2.028 22 C HN 0.560 nan 8.230 nan 0.000 0.477 23 D N 0.348 120.664 120.400 -0.141 0.000 2.133 23 D HA -0.199 4.441 4.640 -0.000 0.000 0.192 23 D C 2.069 178.386 176.300 0.028 0.000 1.001 23 D CA 1.484 55.532 54.000 0.080 0.000 0.844 23 D CB -0.228 40.658 40.800 0.144 0.000 0.944 23 D HN 0.570 nan 8.370 nan 0.000 0.447 24 Q N -1.001 118.758 119.800 -0.068 0.000 2.515 24 Q HA 0.124 4.464 4.340 -0.000 0.000 0.212 24 Q C 1.142 177.104 176.000 -0.063 0.000 0.970 24 Q CA 0.500 56.277 55.803 -0.043 0.000 0.941 24 Q CB 0.254 28.942 28.738 -0.082 0.000 0.998 24 Q HN 0.457 nan 8.270 nan 0.000 0.518 25 G N 0.744 109.492 108.800 -0.086 0.000 2.198 25 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 25 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 25 G C 0.358 175.188 174.900 -0.117 0.000 1.025 25 G CA 0.124 45.173 45.100 -0.086 0.000 0.769 25 G HN 0.269 nan 8.290 nan 0.000 0.507 26 L N -0.431 120.694 121.223 -0.164 0.000 2.375 26 L HA 0.425 4.764 4.340 -0.000 0.000 0.215 26 L C 1.680 178.426 176.870 -0.208 0.000 1.108 26 L CA -0.100 54.639 54.840 -0.168 0.000 0.830 26 L CB -0.237 41.715 42.059 -0.179 0.000 0.959 26 L HN 0.445 nan 8.230 nan 0.000 0.457 27 I N 0.969 121.380 120.570 -0.264 0.000 2.845 27 I HA 0.231 4.401 4.170 -0.000 0.000 0.290 27 I C 1.395 177.320 176.117 -0.318 0.000 1.202 27 I CA 1.108 62.213 61.300 -0.324 0.000 1.406 27 I CB -0.365 37.425 38.000 -0.349 0.000 1.383 27 I HN 0.440 nan 8.210 nan 0.000 0.549 28 G N 3.923 112.442 108.800 -0.469 0.000 2.812 28 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.219 28 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.219 28 G C 0.936 175.733 174.900 -0.172 0.000 1.275 28 G CA 1.012 45.891 45.100 -0.368 0.000 0.769 28 G HN 0.905 nan 8.290 nan 0.000 0.527 29 T N -1.404 113.070 114.554 -0.134 0.000 2.623 29 T HA 0.156 4.506 4.350 -0.000 0.000 0.254 29 T C 1.856 176.503 174.700 -0.088 0.000 1.075 29 T CA 1.966 64.015 62.100 -0.086 0.000 1.177 29 T CB -0.298 68.528 68.868 -0.071 0.000 0.869 29 T HN 0.425 nan 8.240 nan 0.000 0.403 30 E N 0.740 120.877 120.200 -0.104 0.000 2.042 30 E HA 0.247 4.597 4.350 -0.000 0.000 0.189 30 E C 0.753 177.283 176.600 -0.116 0.000 0.974 30 E CA 0.459 56.799 56.400 -0.100 0.000 0.806 30 E CB 0.160 29.798 29.700 -0.103 0.000 0.769 30 E HN 0.560 nan 8.360 nan 0.000 0.451 31 I N 1.584 122.066 120.570 -0.147 0.000 2.412 31 I HA 0.152 4.322 4.170 -0.000 0.000 0.296 31 I C -0.260 175.757 176.117 -0.167 0.000 0.987 31 I CA -0.599 60.613 61.300 -0.146 0.000 1.180 31 I CB 1.625 39.529 38.000 -0.160 0.000 1.340 31 I HN -0.174 nan 8.210 nan 0.000 0.455 32 D N 6.319 126.664 120.400 -0.092 0.000 2.464 32 D HA 0.185 4.825 4.640 -0.000 0.000 0.243 32 D C -0.715 175.639 176.300 0.089 0.000 1.104 32 D CA -0.398 53.580 54.000 -0.037 0.000 0.883 32 D CB 1.470 42.307 40.800 0.060 0.000 1.050 32 D HN 0.091 nan 8.370 nan 0.000 0.524 33 V N 5.154 125.153 119.914 0.141 0.000 2.359 33 V HA -0.021 4.099 4.120 -0.000 0.000 0.248 33 V C 1.904 178.137 176.094 0.232 0.000 1.091 33 V CA -0.197 62.224 62.300 0.201 0.000 1.103 33 V CB 0.638 32.661 31.823 0.332 0.000 1.176 33 V HN 0.415 nan 8.190 nan 0.000 0.488 34 V N 3.885 123.892 119.914 0.154 0.000 2.343 34 V HA 0.006 4.126 4.120 -0.000 0.000 0.247 34 V C 1.078 177.213 176.094 0.069 0.000 1.051 34 V CA 1.975 64.347 62.300 0.119 0.000 1.036 34 V CB -0.462 31.434 31.823 0.121 0.000 0.654 34 V HN 0.962 nan 8.190 nan 0.000 0.451 35 A N -1.082 121.782 122.820 0.074 0.000 2.586 35 A HA 0.673 4.993 4.320 -0.000 0.000 0.291 35 A C -1.178 176.393 177.584 -0.023 0.000 1.062 35 A CA 0.109 52.152 52.037 0.010 0.000 0.666 35 A CB 1.645 20.684 19.000 0.065 0.000 1.281 35 A HN 0.767 nan 8.150 nan 0.000 0.421 36 V N -1.320 118.488 119.914 -0.176 0.000 2.680 36 V HA 0.922 5.041 4.120 -0.000 0.000 0.309 36 V C -0.745 175.266 176.094 -0.137 0.000 1.052 36 V CA -0.776 61.373 62.300 -0.251 0.000 0.908 36 V CB 1.354 32.669 31.823 -0.846 0.000 1.001 36 V HN 1.060 nan 8.190 nan 0.000 0.431 37 V N 3.416 123.332 119.914 0.004 0.000 2.540 37 V HA 0.759 4.879 4.120 -0.000 0.000 0.302 37 V C -0.574 175.589 176.094 0.114 0.000 1.035 37 V CA -0.095 62.235 62.300 0.049 0.000 0.873 37 V CB 1.403 33.272 31.823 0.077 0.000 0.992 37 V HN 1.156 nan 8.190 nan 0.000 0.428 38 D N 2.793 123.283 120.400 0.150 0.000 2.671 38 D HA 0.252 4.892 4.640 -0.000 0.000 0.273 38 D C 0.558 176.989 176.300 0.218 0.000 1.264 38 D CA -0.558 53.582 54.000 0.232 0.000 0.788 38 D CB 2.078 43.092 40.800 0.357 0.000 1.324 38 D HN 0.285 nan 8.370 nan 0.000 0.424 39 M N 0.145 119.870 119.600 0.209 0.000 2.617 39 M HA -0.053 4.427 4.480 -0.000 0.000 0.258 39 M C 0.911 177.298 176.300 0.144 0.000 1.067 39 M CA 1.131 56.524 55.300 0.154 0.000 1.057 39 M CB -1.240 31.444 32.600 0.140 0.000 1.397 39 M HN 0.203 nan 8.290 nan 0.000 0.499 40 S N -0.465 115.359 115.700 0.207 0.000 2.569 40 S HA 0.493 4.963 4.470 -0.000 0.000 0.280 40 S C 0.507 175.214 174.600 0.179 0.000 1.111 40 S CA -0.502 57.779 58.200 0.136 0.000 0.887 40 S CB 1.702 64.945 63.200 0.073 0.000 1.095 40 S HN 0.363 nan 8.310 nan 0.000 0.476 41 T N -0.004 114.594 114.554 0.073 0.000 3.252 41 T HA 0.305 4.655 4.350 -0.000 0.000 0.286 41 T C 0.044 174.750 174.700 0.011 0.000 1.013 41 T CA -0.439 61.725 62.100 0.106 0.000 0.914 41 T CB -0.423 68.486 68.868 0.068 0.000 1.131 41 T HN 0.428 nan 8.240 nan 0.000 0.529 42 N N 1.974 120.589 118.700 -0.142 0.000 2.549 42 N HA 0.317 5.057 4.740 -0.000 0.000 0.267 42 N C 1.459 176.843 175.510 -0.211 0.000 1.182 42 N CA 0.246 53.203 53.050 -0.155 0.000 1.019 42 N CB 0.843 39.237 38.487 -0.154 0.000 1.380 42 N HN 0.470 nan 8.380 nan 0.000 0.505 43 A N 3.631 126.445 122.820 -0.010 0.000 2.032 43 A HA -0.172 4.148 4.320 -0.000 0.000 0.221 43 A C 1.882 179.537 177.584 0.117 0.000 1.165 43 A CA 1.312 53.421 52.037 0.120 0.000 0.645 43 A CB -0.185 18.883 19.000 0.113 0.000 0.807 43 A HN 0.756 nan 8.150 nan 0.000 0.453 44 E N -1.753 118.493 120.200 0.076 0.000 2.106 44 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 44 E C 1.886 178.609 176.600 0.205 0.000 0.984 44 E CA 1.284 57.761 56.400 0.127 0.000 0.806 44 E CB -0.299 29.455 29.700 0.090 0.000 0.750 44 E HN 0.771 nan 8.360 nan 0.000 0.458 45 Y N 0.972 121.249 120.300 -0.039 0.000 2.114 45 Y HA -0.237 4.313 4.550 -0.000 0.000 0.284 45 Y C 1.942 177.951 175.900 0.182 0.000 1.143 45 Y CA 1.203 59.310 58.100 0.012 0.000 1.135 45 Y CB -0.561 37.797 38.460 -0.170 0.000 0.980 45 Y HN -0.068 nan 8.280 nan 0.000 0.499 46 F N 0.078 120.128 119.950 0.167 0.000 2.154 46 F HA -0.214 4.313 4.527 -0.000 0.000 0.301 46 F C 2.675 178.566 175.800 0.152 0.000 1.087 46 F CA 1.085 59.173 58.000 0.146 0.000 1.274 46 F CB -1.625 37.507 39.000 0.219 0.000 1.009 46 F HN 0.131 nan 8.300 nan 0.000 0.485 47 A N -0.520 122.506 122.820 0.343 0.000 1.883 47 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 47 A C 2.177 179.895 177.584 0.222 0.000 1.186 47 A CA 1.860 54.056 52.037 0.265 0.000 0.624 47 A CB -1.643 17.492 19.000 0.226 0.000 0.822 47 A HN 0.486 nan 8.150 nan 0.000 0.444 48 Y N 0.399 120.785 120.300 0.143 0.000 2.181 48 Y HA -0.209 4.341 4.550 -0.000 0.000 0.288 48 Y C 2.358 178.331 175.900 0.121 0.000 1.146 48 Y CA 2.265 60.465 58.100 0.167 0.000 1.164 48 Y CB -0.451 38.133 38.460 0.206 0.000 0.982 48 Y HN 0.430 nan 8.280 nan 0.000 0.515 49 Q N -0.617 119.103 119.800 -0.133 0.000 2.364 49 Q HA -0.120 4.220 4.340 -0.000 0.000 0.207 49 Q C 1.912 177.853 176.000 -0.099 0.000 0.970 49 Q CA 1.435 57.102 55.803 -0.227 0.000 0.888 49 Q CB -0.023 28.620 28.738 -0.157 0.000 0.951 49 Q HN 0.609 nan 8.270 nan 0.000 0.469 50 M N -0.984 118.622 119.600 0.011 0.000 2.534 50 M HA 0.003 4.482 4.480 -0.000 0.000 0.263 50 M C 1.548 177.831 176.300 -0.029 0.000 1.152 50 M CA 0.679 56.033 55.300 0.090 0.000 1.145 50 M CB 0.367 33.139 32.600 0.285 0.000 1.333 50 M HN -0.097 nan 8.290 nan 0.000 0.477 51 K N -0.283 120.013 120.400 -0.175 0.000 2.366 51 K HA 0.018 4.338 4.320 -0.000 0.000 0.198 51 K C -0.159 176.004 176.600 -0.727 0.000 1.044 51 K CA 0.707 56.730 56.287 -0.439 0.000 0.973 51 K CB 0.232 32.423 32.500 -0.515 0.000 0.767 51 K HN 0.329 nan 8.250 nan 0.000 0.475 52 H N -0.080 118.885 119.070 -0.174 0.000 2.840 52 H HA 0.236 4.791 4.556 -0.000 0.000 0.340 52 H C -1.335 173.903 175.328 -0.150 0.000 1.004 52 H CA -0.668 55.275 56.048 -0.175 0.000 1.288 52 H CB 1.677 31.287 29.762 -0.254 0.000 1.607 52 H HN -0.004 nan 8.280 nan 0.000 0.522 53 D N 1.854 122.270 120.400 0.027 0.000 2.757 53 D HA 0.138 4.777 4.640 -0.000 0.000 0.249 53 D C 0.629 176.923 176.300 -0.010 0.000 1.168 53 D CA -0.415 53.595 54.000 0.017 0.000 0.870 53 D CB 2.187 43.026 40.800 0.065 0.000 1.411 53 D HN 0.410 nan 8.370 nan 0.000 0.525 54 T N 1.855 116.398 114.554 -0.018 0.000 2.759 54 T HA -0.077 4.272 4.350 -0.000 0.000 0.269 54 T C 1.765 176.404 174.700 -0.102 0.000 1.042 54 T CA 1.039 63.118 62.100 -0.035 0.000 1.140 54 T CB 0.328 69.191 68.868 -0.008 0.000 0.864 54 T HN 0.297 nan 8.240 nan 0.000 0.455 55 V N 0.092 119.886 119.914 -0.201 0.000 2.672 55 V HA 0.038 4.158 4.120 -0.000 0.000 0.242 55 V C 1.930 177.736 176.094 -0.481 0.000 1.059 55 V CA 0.833 62.904 62.300 -0.381 0.000 1.081 55 V CB -0.283 31.203 31.823 -0.562 0.000 0.752 55 V HN 0.485 nan 8.190 nan 0.000 0.472 56 H N 0.337 119.355 119.070 -0.087 0.000 2.551 56 H HA 0.431 4.987 4.556 -0.000 0.000 0.271 56 H C 1.347 176.568 175.328 -0.178 0.000 0.984 56 H CA 0.801 56.729 56.048 -0.201 0.000 1.164 56 H CB 0.248 29.886 29.762 -0.206 0.000 1.437 56 H HN 0.475 nan 8.280 nan 0.000 0.550 57 G N 1.383 110.154 108.800 -0.048 0.000 2.681 57 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 57 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 57 G C -0.374 174.505 174.900 -0.035 0.000 1.353 57 G CA -0.559 44.513 45.100 -0.046 0.000 0.872 57 G HN 0.359 nan 8.290 nan 0.000 0.557 58 R N 1.550 122.015 120.500 -0.058 0.000 2.441 58 R HA 0.551 4.891 4.340 -0.000 0.000 0.284 58 R C -1.443 174.763 176.300 -0.157 0.000 1.070 58 R CA -0.625 55.409 56.100 -0.110 0.000 1.047 58 R CB 0.610 30.852 30.300 -0.097 0.000 1.016 58 R HN 0.577 nan 8.270 nan 0.000 0.477 59 P HA 0.094 nan 4.420 nan 0.000 0.274 59 P C -0.735 176.260 177.300 -0.508 0.000 1.231 59 P CA -0.329 62.458 63.100 -0.522 0.000 0.790 59 P CB 0.910 31.951 31.700 -1.098 0.000 0.951 60 K N 0.915 121.098 120.400 -0.361 0.000 2.487 60 K HA 0.050 4.370 4.320 -0.000 0.000 0.192 60 K C 0.699 177.254 176.600 -0.075 0.000 1.027 60 K CA 0.580 56.789 56.287 -0.130 0.000 1.054 60 K CB -0.676 31.840 32.500 0.026 0.000 0.824 60 K HN 0.605 nan 8.250 nan 0.000 0.510 61 Y N -0.910 119.401 120.300 0.019 0.000 2.587 61 Y HA 0.511 5.061 4.550 -0.000 0.000 0.337 61 Y C 0.254 176.173 175.900 0.031 0.000 1.065 61 Y CA -1.748 56.364 58.100 0.020 0.000 1.126 61 Y CB 0.178 38.644 38.460 0.009 0.000 1.279 61 Y HN -0.139 nan 8.280 nan 0.000 0.489 62 T N -0.078 114.617 114.554 0.236 0.000 2.806 62 T HA 0.674 5.024 4.350 -0.000 0.000 0.290 62 T C -0.728 174.125 174.700 0.254 0.000 0.966 62 T CA -0.675 61.524 62.100 0.165 0.000 1.060 62 T CB 1.000 69.936 68.868 0.113 0.000 0.927 62 T HN 0.618 nan 8.240 nan 0.000 0.485 63 V N 2.902 122.943 119.914 0.211 0.000 2.540 63 V HA 0.652 4.772 4.120 -0.000 0.000 0.302 63 V C -0.160 176.032 176.094 0.165 0.000 1.035 63 V CA -0.744 61.698 62.300 0.237 0.000 0.873 63 V CB 1.504 33.501 31.823 0.290 0.000 0.992 63 V HN 1.067 nan 8.190 nan 0.000 0.428 64 E N 2.744 123.035 120.200 0.152 0.000 2.331 64 E HA 0.760 5.109 4.350 -0.000 0.000 0.275 64 E C -1.115 175.552 176.600 0.112 0.000 0.895 64 E CA -0.770 55.703 56.400 0.121 0.000 0.753 64 E CB 2.363 32.122 29.700 0.098 0.000 1.216 64 E HN 0.831 nan 8.360 nan 0.000 0.434 65 A N 2.707 125.590 122.820 0.105 0.000 2.290 65 A HA 0.672 4.992 4.320 -0.000 0.000 0.310 65 A C -0.408 177.215 177.584 0.065 0.000 1.202 65 A CA -0.385 51.707 52.037 0.092 0.000 0.837 65 A CB 0.734 19.795 19.000 0.102 0.000 1.139 65 A HN 0.506 nan 8.150 nan 0.000 0.509 66 V N -0.352 119.592 119.914 0.051 0.000 3.181 66 V HA 0.676 4.796 4.120 -0.000 0.000 0.308 66 V C -0.738 175.371 176.094 0.026 0.000 1.214 66 V CA -1.261 61.060 62.300 0.036 0.000 1.053 66 V CB 1.703 33.544 31.823 0.030 0.000 1.069 66 V HN 0.813 nan 8.190 nan 0.000 0.441 67 K N 0.990 121.401 120.400 0.019 0.000 2.130 67 K HA 0.473 4.793 4.320 -0.000 0.000 0.268 67 K C 1.153 177.757 176.600 0.006 0.000 0.983 67 K CA 0.164 56.458 56.287 0.012 0.000 0.893 67 K CB 1.815 34.321 32.500 0.010 0.000 1.066 67 K HN 0.939 nan 8.250 nan 0.000 0.450 68 S N 0.464 116.166 115.700 0.002 0.000 2.387 68 S HA -0.038 4.432 4.470 -0.000 0.000 0.226 68 S C 0.570 175.169 174.600 -0.002 0.000 1.026 68 S CA 0.341 58.539 58.200 -0.003 0.000 0.972 68 S CB 0.149 63.345 63.200 -0.007 0.000 0.814 68 S HN 0.385 nan 8.310 nan 0.000 0.477 69 S N 2.450 118.149 115.700 -0.000 0.000 2.614 69 S HA 0.459 4.929 4.470 -0.000 0.000 0.288 69 S C -2.332 172.269 174.600 0.002 0.000 1.137 69 S CA -1.243 56.957 58.200 -0.000 0.000 0.992 69 S CB 2.247 65.446 63.200 -0.002 0.000 1.026 69 S HN 0.150 nan 8.310 nan 0.000 0.486 70 P HA -0.134 nan 4.420 nan 0.000 0.223 70 P C 0.897 178.198 177.300 0.002 0.000 1.140 70 P CA 1.062 64.165 63.100 0.004 0.000 0.783 70 P CB -0.041 31.661 31.700 0.004 0.000 0.759 71 S N 0.136 115.837 115.700 0.001 0.000 2.371 71 S HA -0.035 4.435 4.470 -0.000 0.000 0.224 71 S C 1.379 175.979 174.600 -0.001 0.000 1.029 71 S CA 0.644 58.843 58.200 -0.000 0.000 0.978 71 S CB -1.322 61.877 63.200 -0.001 0.000 0.833 71 S HN 0.222 nan 8.310 nan 0.000 0.466 72 V N 2.583 122.497 119.914 -0.000 0.000 2.872 72 V HA 0.154 4.274 4.120 -0.000 0.000 0.307 72 V C 1.601 177.694 176.094 -0.000 0.000 1.072 72 V CA -0.316 61.983 62.300 -0.001 0.000 1.148 72 V CB 0.555 32.378 31.823 0.000 0.000 0.954 72 V HN 0.359 nan 8.190 nan 0.000 0.490 73 E N 3.318 123.517 120.200 -0.003 0.000 2.046 73 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 73 E C 0.997 177.596 176.600 -0.003 0.000 0.982 73 E CA 1.517 57.914 56.400 -0.004 0.000 0.800 73 E CB -0.889 28.807 29.700 -0.007 0.000 0.756 73 E HN 1.024 nan 8.360 nan 0.000 0.449 74 T N -1.359 113.193 114.554 -0.004 0.000 2.856 74 T HA 0.745 5.095 4.350 -0.000 0.000 0.283 74 T C 0.059 174.762 174.700 0.005 0.000 1.008 74 T CA -0.442 61.657 62.100 -0.002 0.000 0.997 74 T CB 1.923 70.784 68.868 -0.012 0.000 0.992 74 T HN 0.378 nan 8.240 nan 0.000 0.454 75 A N 2.822 125.650 122.820 0.013 0.000 2.587 75 A HA 0.358 4.678 4.320 -0.000 0.000 0.233 75 A C 0.862 178.459 177.584 0.023 0.000 1.049 75 A CA 0.300 52.351 52.037 0.022 0.000 0.754 75 A CB -0.221 18.801 19.000 0.037 0.000 0.977 75 A HN 1.022 nan 8.150 nan 0.000 0.509 76 D N 0.021 120.436 120.400 0.025 0.000 2.651 76 D HA 0.307 4.947 4.640 -0.000 0.000 0.280 76 D C -0.664 175.651 176.300 0.025 0.000 1.496 76 D CA -0.049 53.968 54.000 0.029 0.000 0.792 76 D CB -0.575 40.235 40.800 0.016 0.000 1.144 76 D HN 0.209 nan 8.370 nan 0.000 0.470 77 V N 0.483 120.413 119.914 0.027 0.000 2.841 77 V HA 0.462 4.582 4.120 -0.000 0.000 0.310 77 V C -1.179 174.930 176.094 0.024 0.000 1.090 77 V CA -0.856 61.449 62.300 0.007 0.000 0.930 77 V CB 2.488 34.309 31.823 -0.004 0.000 1.014 77 V HN 0.046 nan 8.190 nan 0.000 0.425 78 L N 4.261 125.483 121.223 -0.002 0.000 2.313 78 L HA 0.695 5.035 4.340 -0.000 0.000 0.283 78 L C -0.442 176.452 176.870 0.040 0.000 1.013 78 L CA -0.207 54.649 54.840 0.027 0.000 0.816 78 L CB 1.924 43.961 42.059 -0.038 0.000 1.236 78 L HN 0.484 nan 8.230 nan 0.000 0.419 79 V N 5.416 125.381 119.914 0.084 0.000 2.350 79 V HA 0.508 4.628 4.120 -0.000 0.000 0.285 79 V C -0.433 175.754 176.094 0.154 0.000 1.014 79 V CA -0.710 61.647 62.300 0.095 0.000 0.831 79 V CB 1.744 33.610 31.823 0.071 0.000 1.000 79 V HN 0.422 nan 8.190 nan 0.000 0.433 80 V N 5.040 125.069 119.914 0.191 0.000 2.409 80 V HA 0.459 4.579 4.120 -0.000 0.000 0.291 80 V C 0.507 176.689 176.094 0.147 0.000 1.020 80 V CA -0.807 61.612 62.300 0.199 0.000 0.848 80 V CB 1.392 33.343 31.823 0.213 0.000 0.990 80 V HN 0.958 nan 8.190 nan 0.000 0.430 81 N N 4.282 123.066 118.700 0.140 0.000 2.710 81 N HA -0.248 4.492 4.740 -0.000 0.000 0.249 81 N C 1.233 176.803 175.510 0.100 0.000 1.059 81 N CA 1.638 54.751 53.050 0.106 0.000 0.720 81 N CB -0.950 37.578 38.487 0.068 0.000 0.983 81 N HN 1.459 nan 8.380 nan 0.000 0.544 82 G N -1.301 107.564 108.800 0.108 0.000 2.383 82 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.229 82 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.229 82 G C 0.017 174.987 174.900 0.117 0.000 1.089 82 G CA 0.578 45.736 45.100 0.096 0.000 0.640 82 G HN 0.795 nan 8.290 nan 0.000 0.510 83 H N 2.149 121.243 119.070 0.040 0.000 2.928 83 H HA 0.595 5.151 4.556 -0.000 0.000 0.338 83 H C 0.848 176.207 175.328 0.051 0.000 1.047 83 H CA 0.400 56.472 56.048 0.041 0.000 1.435 83 H CB 0.333 30.119 29.762 0.040 0.000 1.428 83 H HN 0.393 nan 8.280 nan 0.000 0.590 84 R N 4.587 124.847 120.500 -0.399 0.000 2.294 84 R HA 0.329 4.668 4.340 -0.000 0.000 0.319 84 R C -0.831 175.294 176.300 -0.292 0.000 0.984 84 R CA -0.858 55.096 56.100 -0.244 0.000 0.861 84 R CB 0.858 31.052 30.300 -0.178 0.000 1.104 84 R HN 0.476 nan 8.270 nan 0.000 0.451 85 I N 3.280 123.774 120.570 -0.128 0.000 2.389 85 I HA 0.209 4.379 4.170 -0.000 0.000 0.288 85 I C 0.107 176.154 176.117 -0.117 0.000 0.999 85 I CA -0.567 60.664 61.300 -0.115 0.000 1.129 85 I CB 1.480 39.396 38.000 -0.141 0.000 1.288 85 I HN 0.145 nan 8.210 nan 0.000 0.444 86 K N 3.987 124.332 120.400 -0.092 0.000 2.350 86 K HA 0.278 4.598 4.320 -0.000 0.000 0.279 86 K C -0.818 175.728 176.600 -0.091 0.000 1.027 86 K CA -0.213 56.033 56.287 -0.068 0.000 0.969 86 K CB 0.975 33.451 32.500 -0.040 0.000 0.954 86 K HN 0.599 nan 8.250 nan 0.000 0.474 87 C N 4.054 123.323 119.300 -0.053 0.000 2.125 87 C HA 0.215 4.675 4.460 -0.000 0.000 0.355 87 C C 0.527 175.516 174.990 -0.003 0.000 1.047 87 C CA -1.024 57.978 59.018 -0.027 0.000 1.501 87 C CB -0.872 26.924 27.740 0.093 0.000 1.783 87 C HN 0.376 nan 8.230 nan 0.000 0.455 88 V N 3.273 123.165 119.914 -0.037 0.000 2.686 88 V HA 0.154 4.274 4.120 -0.000 0.000 0.295 88 V C 0.480 176.565 176.094 -0.015 0.000 1.055 88 V CA -0.230 62.041 62.300 -0.047 0.000 1.050 88 V CB 0.878 32.632 31.823 -0.114 0.000 0.984 88 V HN 0.701 nan 8.190 nan 0.000 0.482 89 K N 3.803 124.191 120.400 -0.020 0.000 2.401 89 K HA 0.422 4.742 4.320 -0.000 0.000 0.278 89 K C 0.138 176.735 176.600 -0.004 0.000 1.018 89 K CA 0.373 56.663 56.287 0.005 0.000 0.981 89 K CB 0.544 33.040 32.500 -0.007 0.000 0.933 89 K HN 0.868 nan 8.250 nan 0.000 0.477 90 A N 4.148 126.993 122.820 0.042 0.000 2.425 90 A HA 0.265 4.585 4.320 -0.000 0.000 0.242 90 A C -0.533 177.071 177.584 0.033 0.000 1.077 90 A CA -0.158 51.914 52.037 0.058 0.000 0.781 90 A CB 0.268 19.334 19.000 0.110 0.000 1.020 90 A HN 0.723 nan 8.150 nan 0.000 0.494 91 Q N -0.087 119.736 119.800 0.038 0.000 2.433 91 Q HA 0.375 4.714 4.340 -0.000 0.000 0.279 91 Q C 0.660 176.708 176.000 0.081 0.000 1.105 91 Q CA -0.785 55.029 55.803 0.019 0.000 0.815 91 Q CB 1.806 30.513 28.738 -0.052 0.000 1.403 91 Q HN 0.850 nan 8.270 nan 0.000 0.435 92 R N 0.462 121.004 120.500 0.069 0.000 2.055 92 R HA -0.031 4.309 4.340 -0.000 0.000 0.228 92 R C 0.534 176.912 176.300 0.130 0.000 1.143 92 R CA 0.961 57.135 56.100 0.123 0.000 0.945 92 R CB -0.096 30.251 30.300 0.078 0.000 0.841 92 R HN 0.492 nan 8.270 nan 0.000 0.429 93 N N 0.979 119.684 118.700 0.009 0.000 2.422 93 N HA 0.098 4.838 4.740 -0.000 0.000 0.266 93 N C -2.164 173.214 175.510 -0.220 0.000 1.007 93 N CA -1.931 51.065 53.050 -0.090 0.000 0.941 93 N CB 1.663 40.114 38.487 -0.060 0.000 1.115 93 N HN -0.252 nan 8.380 nan 0.000 0.492 94 P HA -0.178 nan 4.420 nan 0.000 0.217 94 P C 0.634 177.770 177.300 -0.273 0.000 1.151 94 P CA 1.472 64.246 63.100 -0.543 0.000 0.849 94 P CB 0.113 31.127 31.700 -1.144 0.000 0.787 95 A N -0.493 122.201 122.820 -0.210 0.000 2.131 95 A HA -0.187 4.132 4.320 -0.000 0.000 0.220 95 A C 1.588 179.115 177.584 -0.095 0.000 1.158 95 A CA 1.647 53.622 52.037 -0.103 0.000 0.665 95 A CB -1.047 17.904 19.000 -0.081 0.000 0.795 95 A HN 0.137 nan 8.150 nan 0.000 0.460 96 D N -0.477 119.848 120.400 -0.125 0.000 2.328 96 D HA 0.182 4.822 4.640 -0.000 0.000 0.221 96 D C 0.043 176.233 176.300 -0.182 0.000 1.072 96 D CA 0.137 54.066 54.000 -0.118 0.000 0.850 96 D CB 0.084 40.830 40.800 -0.090 0.000 0.922 96 D HN 0.381 nan 8.370 nan 0.000 0.516 97 L N 2.435 123.493 121.223 -0.274 0.000 2.305 97 L HA 0.197 4.537 4.340 -0.000 0.000 0.281 97 L C -1.541 175.043 176.870 -0.478 0.000 1.085 97 L CA -1.553 52.967 54.840 -0.534 0.000 0.813 97 L CB 1.251 42.722 42.059 -0.979 0.000 1.157 97 L HN -0.255 nan 8.230 nan 0.000 0.436 98 P HA -0.062 nan 4.420 nan 0.000 0.261 98 P C 0.633 177.882 177.300 -0.085 0.000 1.650 98 P CA 0.163 63.142 63.100 -0.201 0.000 0.846 98 P CB -0.184 31.418 31.700 -0.164 0.000 1.758 99 W N 0.885 122.189 121.300 0.005 0.000 2.333 99 W HA -0.133 4.527 4.660 -0.000 0.000 0.316 99 W C 2.609 179.123 176.519 -0.009 0.000 1.215 99 W CA 0.902 58.248 57.345 0.001 0.000 1.278 99 W CB -1.203 28.262 29.460 0.009 0.000 1.154 99 W HN 0.127 nan 8.180 nan 0.000 0.486 100 G N 0.650 109.590 108.800 0.233 0.000 2.459 100 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.217 100 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.217 100 G C 1.407 176.357 174.900 0.084 0.000 1.183 100 G CA 1.365 46.538 45.100 0.121 0.000 0.776 100 G HN 0.267 nan 8.290 nan 0.000 0.552 101 K N 0.123 120.558 120.400 0.060 0.000 2.360 101 K HA 0.110 4.430 4.320 -0.000 0.000 0.201 101 K C 2.088 178.716 176.600 0.047 0.000 1.046 101 K CA 0.664 56.972 56.287 0.034 0.000 0.945 101 K CB -0.175 32.328 32.500 0.006 0.000 0.750 101 K HN 0.391 nan 8.250 nan 0.000 0.464 102 L N -0.626 120.649 121.223 0.087 0.000 2.513 102 L HA 0.195 4.535 4.340 -0.000 0.000 0.222 102 L C 1.080 178.014 176.870 0.106 0.000 1.096 102 L CA 0.485 55.386 54.840 0.102 0.000 0.857 102 L CB 0.399 42.555 42.059 0.161 0.000 1.026 102 L HN 0.521 nan 8.230 nan 0.000 0.469 103 G N 0.484 109.349 108.800 0.107 0.000 2.132 103 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.228 103 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.228 103 G C 0.065 175.010 174.900 0.075 0.000 1.000 103 G CA -0.059 45.088 45.100 0.078 0.000 0.693 103 G HN 0.065 nan 8.290 nan 0.000 0.515 104 V N 1.104 121.081 119.914 0.106 0.000 2.432 104 V HA 0.319 4.439 4.120 -0.000 0.000 0.271 104 V C 0.936 176.973 176.094 -0.096 0.000 1.046 104 V CA 0.220 62.530 62.300 0.018 0.000 0.945 104 V CB 1.451 33.284 31.823 0.017 0.000 0.992 104 V HN 0.290 nan 8.190 nan 0.000 0.471 105 D N 2.449 122.781 120.400 -0.114 0.000 2.369 105 D HA 0.055 4.695 4.640 -0.000 0.000 0.231 105 D C -0.068 175.916 176.300 -0.528 0.000 0.967 105 D CA 1.121 54.956 54.000 -0.276 0.000 0.905 105 D CB 0.335 41.005 40.800 -0.217 0.000 1.044 105 D HN 0.544 nan 8.370 nan 0.000 0.487 106 Y N 0.965 121.146 120.300 -0.199 0.000 2.331 106 Y HA 0.393 4.943 4.550 -0.000 0.000 0.338 106 Y C 0.034 175.713 175.900 -0.369 0.000 0.976 106 Y CA -0.700 57.263 58.100 -0.227 0.000 1.137 106 Y CB 1.789 40.155 38.460 -0.155 0.000 1.172 106 Y HN -0.368 nan 8.280 nan 0.000 0.478 107 V N 5.777 125.468 119.914 -0.372 0.000 2.370 107 V HA 0.312 4.432 4.120 -0.000 0.000 0.283 107 V C 0.071 175.965 176.094 -0.333 0.000 1.023 107 V CA -0.847 61.102 62.300 -0.586 0.000 0.857 107 V CB 1.370 32.590 31.823 -1.005 0.000 0.985 107 V HN 0.635 nan 8.190 nan 0.000 0.443 108 I N 4.235 124.661 120.570 -0.240 0.000 2.281 108 I HA 0.217 4.387 4.170 -0.000 0.000 0.293 108 I C 0.360 176.442 176.117 -0.059 0.000 1.085 108 I CA -0.246 60.990 61.300 -0.107 0.000 1.257 108 I CB 0.859 38.828 38.000 -0.052 0.000 1.430 108 I HN 0.609 nan 8.210 nan 0.000 0.489 109 E N 5.728 125.914 120.200 -0.023 0.000 2.003 109 E HA 0.109 4.459 4.350 -0.000 0.000 0.279 109 E C 0.016 176.712 176.600 0.160 0.000 1.132 109 E CA -0.230 56.237 56.400 0.112 0.000 0.888 109 E CB 0.413 30.233 29.700 0.200 0.000 1.056 109 E HN 0.507 nan 8.360 nan 0.000 0.399 110 S N 1.583 117.388 115.700 0.175 0.000 2.740 110 S HA 0.084 4.554 4.470 -0.000 0.000 0.244 110 S C 0.781 175.479 174.600 0.162 0.000 1.101 110 S CA -0.033 58.260 58.200 0.156 0.000 1.123 110 S CB -0.065 63.210 63.200 0.126 0.000 1.012 110 S HN 0.435 nan 8.310 nan 0.000 0.491 111 T N -2.931 111.740 114.554 0.195 0.000 3.037 111 T HA 0.453 4.803 4.350 -0.000 0.000 0.252 111 T C 1.760 176.491 174.700 0.052 0.000 1.073 111 T CA 0.781 62.968 62.100 0.146 0.000 1.091 111 T CB -0.367 68.619 68.868 0.197 0.000 0.935 111 T HN 1.385 nan 8.240 nan 0.000 0.488 112 G N 1.472 110.303 108.800 0.052 0.000 2.162 112 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.260 112 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.260 112 G C 0.574 175.417 174.900 -0.094 0.000 0.976 112 G CA 0.472 45.574 45.100 0.003 0.000 0.655 112 G HN 0.585 nan 8.290 nan 0.000 0.533 113 L N -1.324 119.742 121.223 -0.261 0.000 2.766 113 L HA 0.478 4.818 4.340 -0.000 0.000 0.242 113 L C 0.359 176.780 176.870 -0.749 0.000 1.136 113 L CA -0.020 54.492 54.840 -0.546 0.000 0.933 113 L CB 0.256 41.834 42.059 -0.801 0.000 1.241 113 L HN 0.127 nan 8.230 nan 0.000 0.522 114 F N -0.681 119.319 119.950 0.083 0.000 2.623 114 F HA 0.159 4.686 4.527 -0.000 0.000 0.361 114 F C 1.402 177.252 175.800 0.084 0.000 1.469 114 F CA -0.710 57.339 58.000 0.081 0.000 1.126 114 F CB 0.050 39.114 39.000 0.106 0.000 1.221 114 F HN -0.146 nan 8.300 nan 0.000 0.536 115 T N -4.187 110.459 114.554 0.155 0.000 3.219 115 T HA 0.068 4.418 4.350 -0.000 0.000 0.249 115 T C 0.027 174.790 174.700 0.105 0.000 1.099 115 T CA -0.061 62.109 62.100 0.117 0.000 0.988 115 T CB -0.283 68.623 68.868 0.063 0.000 0.999 115 T HN 0.166 nan 8.240 nan 0.000 0.550 116 D N 0.671 121.149 120.400 0.131 0.000 2.344 116 D HA 0.352 4.992 4.640 -0.000 0.000 0.239 116 D C 1.155 177.520 176.300 0.109 0.000 1.064 116 D CA -0.750 53.312 54.000 0.103 0.000 0.829 116 D CB 1.732 42.589 40.800 0.095 0.000 1.129 116 D HN -0.061 nan 8.370 nan 0.000 0.506 117 K N 3.176 123.627 120.400 0.086 0.000 2.090 117 K HA -0.261 4.059 4.320 -0.000 0.000 0.218 117 K C 1.284 177.933 176.600 0.080 0.000 1.055 117 K CA 1.919 58.256 56.287 0.083 0.000 0.941 117 K CB -0.506 32.035 32.500 0.068 0.000 0.722 117 K HN 0.518 nan 8.250 nan 0.000 0.458 118 L N 0.910 122.175 121.223 0.070 0.000 1.976 118 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 118 L C 2.350 179.251 176.870 0.051 0.000 1.071 118 L CA 2.089 56.963 54.840 0.057 0.000 0.746 118 L CB -0.686 41.403 42.059 0.050 0.000 0.890 118 L HN 0.177 nan 8.230 nan 0.000 0.432 119 K N -0.494 119.952 120.400 0.078 0.000 2.103 119 K HA -0.148 4.171 4.320 -0.000 0.000 0.207 119 K C 2.127 178.725 176.600 -0.003 0.000 1.048 119 K CA 1.339 57.673 56.287 0.079 0.000 0.930 119 K CB -0.409 32.233 32.500 0.236 0.000 0.716 119 K HN 0.348 nan 8.250 nan 0.000 0.444 120 A N 1.615 124.483 122.820 0.079 0.000 1.969 120 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 120 A C 1.691 179.303 177.584 0.047 0.000 1.169 120 A CA 1.246 53.338 52.037 0.091 0.000 0.635 120 A CB -0.294 18.811 19.000 0.176 0.000 0.810 120 A HN 0.296 nan 8.150 nan 0.000 0.445 121 E N -0.382 119.840 120.200 0.038 0.000 2.463 121 E HA -0.093 4.257 4.350 -0.000 0.000 0.201 121 E C 1.846 178.440 176.600 -0.010 0.000 1.045 121 E CA 0.343 56.766 56.400 0.038 0.000 0.872 121 E CB -0.289 29.437 29.700 0.042 0.000 0.797 121 E HN 0.656 nan 8.360 nan 0.000 0.538 122 G N 0.678 109.413 108.800 -0.107 0.000 2.448 122 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 122 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 122 G C 1.216 176.059 174.900 -0.096 0.000 1.127 122 G CA 0.487 45.493 45.100 -0.156 0.000 0.766 122 G HN 0.327 nan 8.290 nan 0.000 0.552 123 H N 0.351 119.445 119.070 0.040 0.000 2.421 123 H HA 0.047 4.603 4.556 -0.000 0.000 0.298 123 H C 2.608 178.007 175.328 0.118 0.000 1.087 123 H CA 0.935 57.085 56.048 0.170 0.000 1.330 123 H CB 0.008 29.799 29.762 0.049 0.000 1.388 123 H HN 0.370 nan 8.280 nan 0.000 0.526 124 I N 0.621 121.270 120.570 0.132 0.000 2.439 124 I HA -0.180 3.989 4.170 -0.000 0.000 0.251 124 I C 2.005 178.148 176.117 0.042 0.000 1.139 124 I CA 0.931 62.258 61.300 0.045 0.000 1.438 124 I CB -0.075 37.922 38.000 -0.005 0.000 1.085 124 I HN 0.091 nan 8.210 nan 0.000 0.427 125 K N 0.744 121.168 120.400 0.039 0.000 2.439 125 K HA 0.010 4.329 4.320 -0.000 0.000 0.197 125 K C 1.735 178.360 176.600 0.042 0.000 1.041 125 K CA 0.871 57.169 56.287 0.019 0.000 0.970 125 K CB -0.056 32.440 32.500 -0.006 0.000 0.773 125 K HN 0.364 nan 8.250 nan 0.000 0.479 126 G N -0.234 108.632 108.800 0.111 0.000 3.088 126 G HA2 0.204 4.164 3.960 -0.000 0.000 0.217 126 G HA3 0.204 4.164 3.960 -0.000 0.000 0.217 126 G C 0.790 175.811 174.900 0.202 0.000 1.159 126 G CA 0.343 45.527 45.100 0.140 0.000 0.760 126 G HN 0.354 nan 8.290 nan 0.000 0.550 127 G N -1.289 107.607 108.800 0.161 0.000 2.255 127 G HA2 0.167 4.127 3.960 -0.000 0.000 0.196 127 G HA3 0.167 4.127 3.960 -0.000 0.000 0.196 127 G C 0.597 175.552 174.900 0.091 0.000 0.998 127 G CA 0.101 45.279 45.100 0.130 0.000 0.656 127 G HN 1.163 nan 8.290 nan 0.000 0.490 128 A N 0.156 123.027 122.820 0.084 0.000 2.313 128 A HA 0.760 5.080 4.320 -0.000 0.000 0.261 128 A C 1.184 178.686 177.584 -0.138 0.000 1.090 128 A CA 1.171 53.142 52.037 -0.111 0.000 0.807 128 A CB 0.802 19.646 19.000 -0.260 0.000 1.055 128 A HN 0.395 nan 8.150 nan 0.000 0.492 129 K N -0.588 119.663 120.400 -0.248 0.000 2.286 129 K HA 0.124 4.444 4.320 -0.000 0.000 0.203 129 K C -0.172 176.288 176.600 -0.233 0.000 1.078 129 K CA 0.611 56.745 56.287 -0.255 0.000 0.957 129 K CB 0.105 32.404 32.500 -0.335 0.000 1.018 129 K HN 0.555 nan 8.250 nan 0.000 0.484 130 K N 0.997 121.192 120.400 -0.342 0.000 2.435 130 K HA 0.394 4.714 4.320 -0.000 0.000 0.251 130 K C -1.280 175.243 176.600 -0.129 0.000 0.954 130 K CA -0.804 55.383 56.287 -0.166 0.000 0.820 130 K CB 2.550 34.952 32.500 -0.163 0.000 1.292 130 K HN -0.128 nan 8.250 nan 0.000 0.436 131 V N 1.371 121.274 119.914 -0.019 0.000 2.577 131 V HA 0.380 4.500 4.120 -0.000 0.000 0.303 131 V C -0.606 175.489 176.094 0.001 0.000 1.042 131 V CA -1.022 61.259 62.300 -0.033 0.000 0.872 131 V CB 2.092 33.936 31.823 0.036 0.000 0.998 131 V HN 0.423 nan 8.190 nan 0.000 0.423 132 V N 6.055 125.954 119.914 -0.026 0.000 2.357 132 V HA 0.458 4.578 4.120 -0.000 0.000 0.284 132 V C -0.007 176.092 176.094 0.007 0.000 1.018 132 V CA -0.350 61.937 62.300 -0.022 0.000 0.841 132 V CB 1.561 33.351 31.823 -0.055 0.000 0.991 132 V HN 0.692 nan 8.190 nan 0.000 0.437 133 I N 4.539 125.135 120.570 0.042 0.000 2.337 133 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 133 I C 1.121 177.302 176.117 0.106 0.000 1.046 133 I CA 0.020 61.374 61.300 0.089 0.000 1.324 133 I CB 1.519 39.581 38.000 0.104 0.000 1.409 133 I HN 0.714 nan 8.210 nan 0.000 0.494 134 S N 5.195 120.975 115.700 0.134 0.000 3.227 134 S HA 0.573 5.043 4.470 -0.000 0.000 0.249 134 S C 0.164 174.945 174.600 0.302 0.000 1.322 134 S CA -0.277 58.065 58.200 0.236 0.000 1.253 134 S CB -0.377 62.952 63.200 0.214 0.000 1.076 134 S HN 0.777 nan 8.310 nan 0.000 0.471 135 A N 0.721 123.669 122.820 0.213 0.000 2.456 135 A HA 0.711 5.031 4.320 -0.000 0.000 0.294 135 A C -3.440 174.190 177.584 0.077 0.000 1.057 135 A CA -1.445 50.655 52.037 0.104 0.000 0.623 135 A CB -0.056 18.980 19.000 0.061 0.000 1.338 135 A HN 0.298 nan 8.150 nan 0.000 0.464 136 P HA 0.503 nan 4.420 nan 0.000 0.276 136 P C -0.520 176.799 177.300 0.032 0.000 1.235 136 P CA 0.431 63.545 63.100 0.023 0.000 0.772 136 P CB 1.309 33.008 31.700 -0.002 0.000 0.871 137 A N 2.828 125.668 122.820 0.034 0.000 2.322 137 A HA 0.774 5.094 4.320 -0.000 0.000 0.327 137 A C 0.102 177.705 177.584 0.031 0.000 1.134 137 A CA -0.245 51.818 52.037 0.042 0.000 0.831 137 A CB 0.893 19.925 19.000 0.052 0.000 1.288 137 A HN 0.523 nan 8.150 nan 0.000 0.472 138 S N -0.981 114.742 115.700 0.038 0.000 2.798 138 S HA 0.766 5.236 4.470 -0.000 0.000 0.312 138 S C 0.821 175.444 174.600 0.039 0.000 1.122 138 S CA 0.098 58.317 58.200 0.031 0.000 0.949 138 S CB 1.038 64.255 63.200 0.029 0.000 1.235 138 S HN 2.623 nan 8.310 nan 0.000 0.552 139 G N -0.622 108.199 108.800 0.034 0.000 2.179 139 G HA2 0.210 4.170 3.960 -0.000 0.000 0.260 139 G HA3 0.210 4.170 3.960 -0.000 0.000 0.260 139 G C 1.212 176.135 174.900 0.037 0.000 0.977 139 G CA 0.527 45.651 45.100 0.039 0.000 0.641 139 G HN 2.453 nan 8.290 nan 0.000 0.533 140 G N -1.240 107.579 108.800 0.030 0.000 2.203 140 G HA2 0.304 4.264 3.960 -0.000 0.000 0.231 140 G HA3 0.304 4.264 3.960 -0.000 0.000 0.231 140 G C 0.495 175.413 174.900 0.030 0.000 1.058 140 G CA 0.956 46.073 45.100 0.027 0.000 0.781 140 G HN 2.250 nan 8.290 nan 0.000 0.496 141 A N -0.305 122.530 122.820 0.026 0.000 2.327 141 A HA 0.754 5.074 4.320 -0.000 0.000 0.283 141 A C 0.619 178.187 177.584 -0.027 0.000 1.127 141 A CA 0.038 52.087 52.037 0.021 0.000 0.810 141 A CB 0.654 19.675 19.000 0.036 0.000 1.066 141 A HN 0.844 nan 8.150 nan 0.000 0.492 142 K N 1.589 121.940 120.400 -0.082 0.000 2.436 142 K HA 0.200 4.520 4.320 -0.000 0.000 0.282 142 K C -0.307 176.207 176.600 -0.143 0.000 1.044 142 K CA 0.772 56.936 56.287 -0.205 0.000 1.028 142 K CB -0.142 32.019 32.500 -0.566 0.000 0.919 142 K HN 0.577 nan 8.250 nan 0.000 0.474 143 T N 5.918 120.405 114.554 -0.112 0.000 2.767 143 T HA 0.467 4.817 4.350 -0.000 0.000 0.288 143 T C -0.036 174.604 174.700 -0.101 0.000 0.963 143 T CA -0.461 61.591 62.100 -0.079 0.000 1.019 143 T CB 0.240 69.080 68.868 -0.048 0.000 0.923 143 T HN 0.449 nan 8.240 nan 0.000 0.468 144 I N 2.688 123.198 120.570 -0.100 0.000 2.608 144 I HA 0.444 4.614 4.170 -0.000 0.000 0.295 144 I C -0.675 175.380 176.117 -0.103 0.000 1.049 144 I CA -1.129 60.100 61.300 -0.119 0.000 1.063 144 I CB 2.402 40.309 38.000 -0.154 0.000 1.248 144 I HN 0.256 nan 8.210 nan 0.000 0.424 145 V N 6.492 126.342 119.914 -0.108 0.000 2.289 145 V HA 0.243 4.363 4.120 -0.000 0.000 0.272 145 V C 0.331 176.351 176.094 -0.123 0.000 1.026 145 V CA -0.731 61.513 62.300 -0.093 0.000 0.807 145 V CB 0.998 32.777 31.823 -0.073 0.000 1.044 145 V HN 0.635 nan 8.190 nan 0.000 0.443 146 M N 3.068 122.581 119.600 -0.145 0.000 2.234 146 M HA 0.047 4.526 4.480 -0.000 0.000 0.409 146 M C 1.490 177.718 176.300 -0.121 0.000 1.378 146 M CA 1.754 56.955 55.300 -0.166 0.000 0.815 146 M CB -1.096 31.411 32.600 -0.155 0.000 1.971 146 M HN 0.980 nan 8.290 nan 0.000 0.506 147 G N 2.531 111.257 108.800 -0.122 0.000 2.213 147 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.226 147 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.226 147 G C 0.487 175.305 174.900 -0.136 0.000 0.992 147 G CA 0.108 45.160 45.100 -0.079 0.000 0.632 147 G HN 0.562 nan 8.290 nan 0.000 0.511 148 V N 0.411 120.211 119.914 -0.191 0.000 3.251 148 V HA 0.270 4.390 4.120 -0.000 0.000 0.239 148 V C 1.025 177.018 176.094 -0.168 0.000 1.332 148 V CA 1.416 63.500 62.300 -0.361 0.000 1.224 148 V CB 0.660 32.299 31.823 -0.306 0.000 1.004 148 V HN 0.740 nan 8.190 nan 0.000 0.464 149 N N 0.410 119.065 118.700 -0.076 0.000 2.527 149 N HA -0.007 4.733 4.740 -0.000 0.000 0.279 149 N C 1.158 176.571 175.510 -0.161 0.000 1.571 149 N CA 0.019 53.036 53.050 -0.054 0.000 0.858 149 N CB 0.014 38.425 38.487 -0.126 0.000 1.422 149 N HN 0.479 nan 8.380 nan 0.000 0.491 150 Q N 1.035 120.769 119.800 -0.109 0.000 2.230 150 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 150 Q C 1.324 177.287 176.000 -0.062 0.000 0.963 150 Q CA 1.182 56.815 55.803 -0.283 0.000 0.866 150 Q CB -0.948 27.333 28.738 -0.762 0.000 0.931 150 Q HN 0.651 nan 8.270 nan 0.000 0.452 151 H N 1.296 120.370 119.070 0.006 0.000 2.457 151 H HA -0.016 4.540 4.556 -0.000 0.000 0.297 151 H C 0.817 176.240 175.328 0.158 0.000 1.092 151 H CA 1.420 57.562 56.048 0.156 0.000 1.309 151 H CB -0.370 29.444 29.762 0.087 0.000 1.382 151 H HN 0.481 nan 8.280 nan 0.000 0.535 152 E N 0.345 120.228 120.200 -0.528 0.000 2.516 152 E HA -0.105 4.245 4.350 -0.000 0.000 0.199 152 E C -0.221 176.425 176.600 0.077 0.000 1.069 152 E CA -0.191 56.050 56.400 -0.265 0.000 0.876 152 E CB -0.207 29.293 29.700 -0.333 0.000 0.843 152 E HN 0.402 nan 8.360 nan 0.000 0.530 153 Y N 1.919 122.260 120.300 0.068 0.000 2.402 153 Y HA 0.093 4.643 4.550 -0.000 0.000 0.333 153 Y C -0.260 175.786 175.900 0.242 0.000 1.076 153 Y CA -0.956 57.286 58.100 0.236 0.000 1.299 153 Y CB 0.934 39.547 38.460 0.255 0.000 1.197 153 Y HN -0.286 nan 8.280 nan 0.000 0.517 154 S N 8.332 123.792 115.700 -0.401 0.000 2.498 154 S HA 0.404 4.873 4.470 -0.000 0.000 0.324 154 S C -1.948 172.116 174.600 -0.893 0.000 1.071 154 S CA -1.752 56.042 58.200 -0.677 0.000 1.113 154 S CB 1.167 63.978 63.200 -0.648 0.000 0.976 154 S HN 0.611 nan 8.310 nan 0.000 0.462 155 P HA -0.020 nan 4.420 nan 0.000 0.219 155 P C 0.945 178.147 177.300 -0.163 0.000 1.146 155 P CA 1.027 63.911 63.100 -0.360 0.000 0.808 155 P CB 0.190 31.785 31.700 -0.174 0.000 0.779 156 A N -1.664 121.024 122.820 -0.221 0.000 2.044 156 A HA 0.067 4.386 4.320 -0.000 0.000 0.213 156 A C 2.070 179.533 177.584 -0.201 0.000 1.169 156 A CA 1.198 53.172 52.037 -0.106 0.000 0.724 156 A CB -0.551 18.390 19.000 -0.099 0.000 0.840 156 A HN 0.096 nan 8.150 nan 0.000 0.463 157 S N -0.936 114.498 115.700 -0.444 0.000 2.502 157 S HA 0.121 4.591 4.470 -0.000 0.000 0.228 157 S C 0.195 174.426 174.600 -0.615 0.000 1.061 157 S CA -0.192 57.712 58.200 -0.494 0.000 0.935 157 S CB -0.176 62.697 63.200 -0.546 0.000 0.809 157 S HN 0.726 nan 8.310 nan 0.000 0.510 158 H N 1.364 120.187 119.070 -0.413 0.000 2.640 158 H HA 0.360 4.916 4.556 -0.000 0.000 0.297 158 H C 0.451 175.631 175.328 -0.246 0.000 1.073 158 H CA -0.374 55.546 56.048 -0.213 0.000 1.305 158 H CB 0.547 30.389 29.762 0.133 0.000 1.404 158 H HN 0.238 nan 8.280 nan 0.000 0.459 159 H N 1.930 121.141 119.070 0.235 0.000 2.788 159 H HA 0.154 4.709 4.556 -0.000 0.000 0.262 159 H C 0.011 175.403 175.328 0.107 0.000 0.968 159 H CA 0.260 56.395 56.048 0.145 0.000 1.218 159 H CB 1.052 30.859 29.762 0.075 0.000 1.443 159 H HN 0.278 nan 8.280 nan 0.000 0.478 160 V N 3.079 123.104 119.914 0.184 0.000 2.284 160 V HA 0.223 4.343 4.120 -0.000 0.000 0.274 160 V C -0.047 176.089 176.094 0.070 0.000 1.023 160 V CA -0.540 61.831 62.300 0.118 0.000 0.808 160 V CB 1.691 33.583 31.823 0.115 0.000 1.035 160 V HN -0.096 nan 8.190 nan 0.000 0.445 161 V N 3.338 123.271 119.914 0.032 0.000 2.617 161 V HA 0.599 4.719 4.120 -0.000 0.000 0.298 161 V C 0.374 176.454 176.094 -0.022 0.000 1.048 161 V CA -0.300 61.982 62.300 -0.030 0.000 0.964 161 V CB 2.032 33.785 31.823 -0.116 0.000 1.004 161 V HN 0.763 nan 8.190 nan 0.000 0.466 162 S N 2.120 117.802 115.700 -0.030 0.000 2.473 162 S HA 0.314 4.784 4.470 -0.000 0.000 0.307 162 S C 0.511 175.105 174.600 -0.010 0.000 1.094 162 S CA -0.691 57.511 58.200 0.002 0.000 1.070 162 S CB 0.835 64.046 63.200 0.018 0.000 1.019 162 S HN 0.839 nan 8.310 nan 0.000 0.480 163 N N 3.143 121.858 118.700 0.025 0.000 2.383 163 N HA 0.285 5.025 4.740 -0.000 0.000 0.192 163 N C 0.708 176.305 175.510 0.146 0.000 1.141 163 N CA 0.436 53.497 53.050 0.019 0.000 0.851 163 N CB -0.189 38.250 38.487 -0.080 0.000 0.976 163 N HN 0.906 nan 8.380 nan 0.000 0.465 164 A N 0.168 123.060 122.820 0.120 0.000 5.950 164 A HA -0.227 4.093 4.320 -0.000 0.000 0.259 164 A C 0.135 177.790 177.584 0.119 0.000 2.176 164 A CA 0.578 52.672 52.037 0.095 0.000 0.709 164 A CB -1.847 17.186 19.000 0.055 0.000 1.054 164 A HN 0.541 nan 8.150 nan 0.000 0.357 165 S N -1.296 114.407 115.700 0.005 0.000 2.664 165 S HA 0.524 4.994 4.470 -0.000 0.000 0.304 165 S C 1.422 175.883 174.600 -0.232 0.000 1.099 165 S CA 0.274 58.362 58.200 -0.186 0.000 1.003 165 S CB 1.002 64.129 63.200 -0.122 0.000 1.092 165 S HN 2.434 nan 8.310 nan 0.000 0.525 166 C N 0.471 119.490 119.300 -0.468 0.000 2.401 166 C HA -0.065 4.395 4.460 -0.000 0.000 0.276 166 C C 2.480 177.434 174.990 -0.061 0.000 1.233 166 C CA 1.438 60.374 59.018 -0.136 0.000 1.753 166 C CB -2.350 25.413 27.740 0.037 0.000 2.029 166 C HN 0.912 nan 8.230 nan 0.000 0.478 167 T N 1.222 115.761 114.554 -0.025 0.000 2.708 167 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 167 T C 1.870 176.414 174.700 -0.261 0.000 1.037 167 T CA 2.435 64.428 62.100 -0.177 0.000 1.146 167 T CB -0.840 68.070 68.868 0.070 0.000 0.865 167 T HN 0.692 nan 8.240 nan 0.000 0.435 168 T N 2.469 116.947 114.554 -0.127 0.000 2.759 168 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 168 T C 1.828 176.463 174.700 -0.108 0.000 1.042 168 T CA 0.837 62.878 62.100 -0.097 0.000 1.140 168 T CB -0.368 68.472 68.868 -0.047 0.000 0.864 168 T HN 0.365 nan 8.240 nan 0.000 0.455 169 N N 0.211 118.858 118.700 -0.089 0.000 2.609 169 N HA -0.032 4.708 4.740 -0.000 0.000 0.190 169 N C 1.743 177.172 175.510 -0.136 0.000 1.157 169 N CA 0.368 53.384 53.050 -0.057 0.000 0.918 169 N CB -0.123 38.402 38.487 0.063 0.000 0.978 169 N HN 0.419 nan 8.380 nan 0.000 0.448 170 C N -0.601 118.524 119.300 -0.292 0.000 2.535 170 C HA 0.213 4.673 4.460 -0.000 0.000 0.310 170 C C 2.397 177.274 174.990 -0.187 0.000 1.344 170 C CA -0.238 58.588 59.018 -0.321 0.000 1.831 170 C CB -0.832 26.439 27.740 -0.783 0.000 2.284 170 C HN 0.279 nan 8.230 nan 0.000 0.523 171 L N 2.456 123.568 121.223 -0.184 0.000 2.049 171 L HA 0.276 4.615 4.340 -0.000 0.000 0.203 171 L C 2.671 179.491 176.870 -0.084 0.000 1.074 171 L CA 2.593 57.364 54.840 -0.115 0.000 0.749 171 L CB -1.249 40.750 42.059 -0.100 0.000 0.907 171 L HN 0.345 nan 8.230 nan 0.000 0.439 172 A N 0.297 123.074 122.820 -0.073 0.000 1.903 172 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 172 A C 0.132 177.711 177.584 -0.008 0.000 1.191 172 A CA 2.401 54.414 52.037 -0.041 0.000 0.638 172 A CB -2.196 16.776 19.000 -0.047 0.000 0.823 172 A HN 0.443 nan 8.150 nan 0.000 0.451 173 P HA -0.163 nan 4.420 nan 0.000 0.214 173 P C 1.461 178.775 177.300 0.023 0.000 1.163 173 P CA 1.081 64.195 63.100 0.024 0.000 0.883 173 P CB -0.103 31.597 31.700 -0.001 0.000 0.788 174 I N -0.904 119.639 120.570 -0.045 0.000 2.127 174 I HA -0.185 3.984 4.170 -0.000 0.000 0.241 174 I C 2.287 178.322 176.117 -0.137 0.000 1.075 174 I CA 1.720 62.951 61.300 -0.115 0.000 1.334 174 I CB -1.577 36.342 38.000 -0.135 0.000 1.040 174 I HN -0.143 nan 8.210 nan 0.000 0.405 175 V N 0.489 120.334 119.914 -0.115 0.000 2.392 175 V HA -0.313 3.807 4.120 -0.000 0.000 0.249 175 V C 2.560 178.632 176.094 -0.037 0.000 1.059 175 V CA 2.114 64.338 62.300 -0.126 0.000 1.051 175 V CB -1.104 30.667 31.823 -0.088 0.000 0.658 175 V HN 0.470 nan 8.190 nan 0.000 0.455 176 H N 0.791 119.825 119.070 -0.060 0.000 2.293 176 H HA -0.162 4.394 4.556 -0.000 0.000 0.300 176 H C 2.260 177.605 175.328 0.028 0.000 1.082 176 H CA 2.508 58.553 56.048 -0.005 0.000 1.308 176 H CB -0.417 29.362 29.762 0.028 0.000 1.375 176 H HN 0.265 nan 8.280 nan 0.000 0.495 177 V N -0.137 119.748 119.914 -0.048 0.000 2.515 177 V HA -0.138 3.982 4.120 -0.000 0.000 0.250 177 V C 2.325 178.395 176.094 -0.040 0.000 1.058 177 V CA 1.784 64.050 62.300 -0.056 0.000 1.064 177 V CB -0.763 31.045 31.823 -0.026 0.000 0.675 177 V HN 0.457 nan 8.190 nan 0.000 0.461 178 L N 1.280 122.441 121.223 -0.103 0.000 2.046 178 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 178 L C 2.961 179.864 176.870 0.055 0.000 1.077 178 L CA 2.406 57.199 54.840 -0.079 0.000 0.747 178 L CB -0.872 40.984 42.059 -0.339 0.000 0.896 178 L HN 0.685 nan 8.230 nan 0.000 0.432 179 T N -3.331 111.201 114.554 -0.037 0.000 2.937 179 T HA -0.179 4.171 4.350 -0.000 0.000 0.260 179 T C 1.846 176.505 174.700 -0.069 0.000 1.051 179 T CA 0.783 62.868 62.100 -0.026 0.000 1.141 179 T CB -0.095 68.758 68.868 -0.025 0.000 0.879 179 T HN 0.170 nan 8.240 nan 0.000 0.459 180 K N 0.972 121.271 120.400 -0.168 0.000 2.148 180 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 180 K C 1.541 178.063 176.600 -0.129 0.000 1.050 180 K CA 1.130 57.286 56.287 -0.218 0.000 0.942 180 K CB 0.035 32.276 32.500 -0.432 0.000 0.724 180 K HN 0.185 nan 8.250 nan 0.000 0.446 181 E N 1.291 121.466 120.200 -0.040 0.000 2.403 181 E HA -0.007 4.343 4.350 -0.000 0.000 0.187 181 E C -0.353 176.093 176.600 -0.257 0.000 1.073 181 E CA -0.005 56.356 56.400 -0.064 0.000 0.888 181 E CB -0.063 29.728 29.700 0.152 0.000 1.035 181 E HN 0.294 nan 8.360 nan 0.000 0.471 182 N N -0.052 118.558 118.700 -0.151 0.000 2.725 182 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 182 N C 0.294 175.688 175.510 -0.194 0.000 1.103 182 N CA 0.491 53.448 53.050 -0.156 0.000 0.707 182 N CB -1.635 36.745 38.487 -0.178 0.000 1.043 182 N HN 0.219 nan 8.380 nan 0.000 0.553 183 F N 0.483 120.426 119.950 -0.011 0.000 2.367 183 F HA 0.148 4.674 4.527 -0.000 0.000 0.298 183 F C 2.025 177.885 175.800 0.099 0.000 1.094 183 F CA 1.398 59.423 58.000 0.042 0.000 1.409 183 F CB -0.068 38.955 39.000 0.037 0.000 1.064 183 F HN 0.293 nan 8.300 nan 0.000 0.528 184 G N 1.028 109.959 108.800 0.219 0.000 2.755 184 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.686 184 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.686 184 G C -0.799 174.245 174.900 0.240 0.000 1.427 184 G CA -0.284 44.919 45.100 0.172 0.000 0.873 184 G HN 0.403 nan 8.290 nan 0.000 0.580 185 I N 0.695 121.372 120.570 0.178 0.000 2.642 185 I HA 0.306 4.476 4.170 -0.000 0.000 0.273 185 I C 1.012 177.223 176.117 0.157 0.000 1.208 185 I CA -0.270 61.162 61.300 0.221 0.000 1.037 185 I CB 0.657 38.710 38.000 0.089 0.000 1.253 185 I HN 0.980 nan 8.210 nan 0.000 0.504 186 E N 3.633 123.930 120.200 0.161 0.000 2.021 186 E HA -0.168 4.182 4.350 -0.000 0.000 0.200 186 E C 0.257 176.912 176.600 0.093 0.000 1.015 186 E CA 2.245 58.709 56.400 0.106 0.000 0.824 186 E CB 0.227 29.984 29.700 0.095 0.000 0.762 186 E HN 0.689 nan 8.360 nan 0.000 0.454 187 T N -3.308 111.309 114.554 0.106 0.000 2.843 187 T HA 0.706 5.056 4.350 -0.000 0.000 0.302 187 T C -0.361 174.403 174.700 0.106 0.000 1.232 187 T CA -0.529 61.622 62.100 0.086 0.000 1.009 187 T CB 2.048 70.957 68.868 0.068 0.000 1.254 187 T HN 0.267 nan 8.240 nan 0.000 0.504 188 G N 0.408 109.256 108.800 0.081 0.000 2.755 188 G HA2 0.558 4.518 3.960 -0.000 0.000 0.297 188 G HA3 0.558 4.518 3.960 -0.000 0.000 0.297 188 G C -2.319 172.611 174.900 0.050 0.000 1.441 188 G CA -0.727 44.425 45.100 0.087 0.000 0.964 188 G HN 0.692 nan 8.290 nan 0.000 0.540 189 L N 1.547 122.794 121.223 0.041 0.000 2.365 189 L HA 0.882 5.222 4.340 -0.000 0.000 0.273 189 L C 0.109 177.002 176.870 0.037 0.000 1.000 189 L CA -0.894 53.968 54.840 0.037 0.000 0.819 189 L CB 1.898 43.984 42.059 0.046 0.000 1.284 189 L HN 0.835 nan 8.230 nan 0.000 0.418 190 M N 0.686 120.307 119.600 0.034 0.000 2.464 190 M HA 0.809 5.289 4.480 -0.000 0.000 0.308 190 M C -0.852 175.481 176.300 0.054 0.000 1.127 190 M CA -0.155 55.168 55.300 0.038 0.000 0.913 190 M CB 2.165 34.776 32.600 0.019 0.000 1.689 190 M HN 0.341 nan 8.290 nan 0.000 0.445 191 T N 1.323 115.924 114.554 0.078 0.000 2.823 191 T HA 0.636 4.986 4.350 -0.000 0.000 0.279 191 T C -0.867 173.909 174.700 0.126 0.000 0.998 191 T CA -0.585 61.594 62.100 0.132 0.000 0.994 191 T CB 1.628 70.613 68.868 0.195 0.000 0.960 191 T HN 0.790 nan 8.240 nan 0.000 0.448 192 T N 2.961 117.610 114.554 0.159 0.000 2.815 192 T HA 0.532 4.882 4.350 -0.000 0.000 0.289 192 T C -0.636 174.184 174.700 0.200 0.000 1.000 192 T CA -0.658 61.540 62.100 0.163 0.000 0.958 192 T CB -0.075 68.915 68.868 0.204 0.000 0.944 192 T HN 0.323 nan 8.240 nan 0.000 0.442 193 I N 6.588 127.225 120.570 0.112 0.000 2.308 193 I HA 0.306 4.476 4.170 -0.000 0.000 0.293 193 I C 0.706 176.857 176.117 0.057 0.000 1.078 193 I CA -0.260 61.100 61.300 0.101 0.000 1.292 193 I CB 0.148 38.141 38.000 -0.013 0.000 1.423 193 I HN 0.554 nan 8.210 nan 0.000 0.493 194 H N 4.655 123.744 119.070 0.031 0.000 2.533 194 H HA 0.502 5.058 4.556 -0.000 0.000 0.343 194 H C -0.451 174.858 175.328 -0.031 0.000 1.160 194 H CA -0.539 55.497 56.048 -0.021 0.000 1.218 194 H CB 1.726 31.504 29.762 0.026 0.000 1.566 194 H HN 0.487 nan 8.280 nan 0.000 0.522 195 S N 2.930 118.565 115.700 -0.108 0.000 2.592 195 S HA 0.096 4.566 4.470 -0.000 0.000 0.271 195 S C -0.526 174.143 174.600 0.114 0.000 1.326 195 S CA -0.624 57.510 58.200 -0.111 0.000 1.024 195 S CB 0.104 63.149 63.200 -0.259 0.000 0.921 195 S HN 0.452 nan 8.310 nan 0.000 0.527 196 Y N 0.457 120.836 120.300 0.132 0.000 2.550 196 Y HA 0.471 5.021 4.550 -0.000 0.000 0.343 196 Y C 0.887 176.859 175.900 0.119 0.000 1.245 196 Y CA -0.964 57.207 58.100 0.119 0.000 1.462 196 Y CB -0.654 37.852 38.460 0.077 0.000 1.340 196 Y HN 0.652 nan 8.280 nan 0.000 0.604 197 T N -2.090 112.664 114.554 0.333 0.000 2.841 197 T HA 0.688 5.037 4.350 -0.000 0.000 0.276 197 T C 1.007 175.815 174.700 0.181 0.000 1.003 197 T CA -0.596 61.643 62.100 0.232 0.000 0.995 197 T CB 1.202 70.156 68.868 0.142 0.000 1.260 197 T HN 0.882 nan 8.240 nan 0.000 0.581 198 A N 0.361 123.261 122.820 0.134 0.000 2.121 198 A HA 0.077 4.397 4.320 -0.000 0.000 0.218 198 A C 2.292 179.917 177.584 0.068 0.000 1.154 198 A CA 1.729 53.825 52.037 0.100 0.000 0.679 198 A CB -1.553 17.504 19.000 0.095 0.000 0.795 198 A HN 1.066 nan 8.150 nan 0.000 0.458 199 T N -2.654 111.937 114.554 0.060 0.000 3.085 199 T HA 0.086 4.436 4.350 -0.000 0.000 0.263 199 T C 0.884 175.603 174.700 0.033 0.000 1.127 199 T CA 0.358 62.482 62.100 0.040 0.000 1.103 199 T CB -0.166 68.718 68.868 0.028 0.000 0.921 199 T HN 0.550 nan 8.240 nan 0.000 0.510 200 Q N 0.601 120.424 119.800 0.038 0.000 2.249 200 Q HA 0.542 4.882 4.340 -0.000 0.000 0.226 200 Q C -0.843 175.147 176.000 -0.017 0.000 0.983 200 Q CA -0.663 55.150 55.803 0.016 0.000 0.930 200 Q CB 0.753 29.508 28.738 0.028 0.000 1.193 200 Q HN 0.096 nan 8.270 nan 0.000 0.508 201 K N -0.277 120.101 120.400 -0.035 0.000 2.207 201 K HA 0.185 4.504 4.320 -0.000 0.000 0.255 201 K C 0.616 177.164 176.600 -0.087 0.000 0.941 201 K CA -0.234 56.025 56.287 -0.047 0.000 0.825 201 K CB 1.514 33.997 32.500 -0.027 0.000 1.119 201 K HN 0.704 nan 8.250 nan 0.000 0.430 202 T N -1.821 112.681 114.554 -0.086 0.000 2.737 202 T HA -0.052 4.298 4.350 -0.000 0.000 0.265 202 T C 0.951 175.607 174.700 -0.074 0.000 1.038 202 T CA 1.031 63.068 62.100 -0.105 0.000 1.144 202 T CB -0.375 68.448 68.868 -0.075 0.000 0.866 202 T HN 0.320 nan 8.240 nan 0.000 0.434 203 V N -1.159 118.726 119.914 -0.048 0.000 2.960 203 V HA 0.493 4.612 4.120 -0.000 0.000 0.315 203 V C -0.940 175.136 176.094 -0.030 0.000 1.087 203 V CA -1.568 60.712 62.300 -0.034 0.000 0.982 203 V CB 1.613 33.420 31.823 -0.026 0.000 1.039 203 V HN 0.115 nan 8.190 nan 0.000 0.437 204 D N 2.786 123.172 120.400 -0.025 0.000 2.660 204 D HA 0.243 4.883 4.640 -0.000 0.000 0.253 204 D C 0.520 176.801 176.300 -0.032 0.000 1.256 204 D CA 1.528 55.513 54.000 -0.025 0.000 0.914 204 D CB 0.726 41.511 40.800 -0.025 0.000 1.137 204 D HN 1.011 nan 8.370 nan 0.000 0.542 205 G N 0.969 109.750 108.800 -0.032 0.000 3.122 205 G HA2 0.530 4.490 3.960 -0.000 0.000 0.180 205 G HA3 0.530 4.490 3.960 -0.000 0.000 0.180 205 G C -0.512 174.361 174.900 -0.045 0.000 1.279 205 G CA -0.404 44.675 45.100 -0.034 0.000 0.987 205 G HN 0.310 nan 8.290 nan 0.000 0.589 206 V N 0.131 120.023 119.914 -0.037 0.000 2.539 206 V HA 0.660 4.780 4.120 -0.000 0.000 0.292 206 V C 0.151 176.235 176.094 -0.016 0.000 1.045 206 V CA -0.236 62.037 62.300 -0.045 0.000 0.945 206 V CB 1.428 33.227 31.823 -0.039 0.000 0.993 206 V HN 0.730 nan 8.190 nan 0.000 0.464 207 S N 3.449 119.143 115.700 -0.009 0.000 2.769 207 S HA 0.297 4.767 4.470 -0.000 0.000 0.150 207 S C 0.450 175.130 174.600 0.133 0.000 1.034 207 S CA -0.533 57.699 58.200 0.054 0.000 1.096 207 S CB 0.073 63.315 63.200 0.070 0.000 1.567 207 S HN 0.602 nan 8.310 nan 0.000 0.435 208 L N 2.532 123.827 121.223 0.121 0.000 2.187 208 L HA -0.107 4.233 4.340 -0.000 0.000 0.213 208 L C 2.299 179.354 176.870 0.309 0.000 1.100 208 L CA 1.350 56.327 54.840 0.228 0.000 0.765 208 L CB -0.164 41.978 42.059 0.138 0.000 0.904 208 L HN 0.531 nan 8.230 nan 0.000 0.437 209 K N -0.832 119.676 120.400 0.180 0.000 2.098 209 K HA -0.061 4.259 4.320 -0.000 0.000 0.203 209 K C 0.401 177.056 176.600 0.092 0.000 1.051 209 K CA 0.785 57.134 56.287 0.104 0.000 0.957 209 K CB 0.047 32.580 32.500 0.054 0.000 0.738 209 K HN 0.014 nan 8.250 nan 0.000 0.447 210 D N -0.491 119.996 120.400 0.145 0.000 2.434 210 D HA 0.063 4.703 4.640 -0.000 0.000 0.275 210 D C 0.158 176.609 176.300 0.251 0.000 1.172 210 D CA -0.578 53.495 54.000 0.123 0.000 0.916 210 D CB 0.158 40.993 40.800 0.058 0.000 1.041 210 D HN -0.018 nan 8.370 nan 0.000 0.501 211 W N 2.191 123.486 121.300 -0.009 0.000 2.290 211 W HA -0.195 4.465 4.660 -0.000 0.000 0.323 211 W C 2.001 178.519 176.519 -0.002 0.000 1.260 211 W CA 0.902 58.244 57.345 -0.005 0.000 1.266 211 W CB -0.686 28.772 29.460 -0.003 0.000 1.149 211 W HN 0.427 nan 8.180 nan 0.000 0.482 212 R N -0.878 119.768 120.500 0.244 0.000 2.081 212 R HA -0.087 4.252 4.340 -0.000 0.000 0.235 212 R C 2.429 178.788 176.300 0.097 0.000 1.131 212 R CA 1.483 57.667 56.100 0.139 0.000 0.960 212 R CB -1.356 29.000 30.300 0.094 0.000 0.856 212 R HN 0.273 nan 8.270 nan 0.000 0.436 213 G N 0.212 109.064 108.800 0.088 0.000 2.535 213 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.218 213 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.218 213 G C 1.169 176.101 174.900 0.053 0.000 1.122 213 G CA 0.670 45.807 45.100 0.061 0.000 0.769 213 G HN 0.457 nan 8.290 nan 0.000 0.549 214 G N -0.290 108.546 108.800 0.060 0.000 3.141 214 G HA2 0.172 4.132 3.960 -0.000 0.000 0.218 214 G HA3 0.172 4.132 3.960 -0.000 0.000 0.218 214 G C 0.784 175.690 174.900 0.010 0.000 1.170 214 G CA -0.519 44.598 45.100 0.027 0.000 0.769 214 G HN 0.159 nan 8.290 nan 0.000 0.546 215 R N 0.338 120.852 120.500 0.023 0.000 2.500 215 R HA 0.498 4.838 4.340 -0.000 0.000 0.277 215 R C 0.286 176.588 176.300 0.003 0.000 1.026 215 R CA -0.616 55.492 56.100 0.014 0.000 1.058 215 R CB 0.853 31.172 30.300 0.032 0.000 1.078 215 R HN 0.057 nan 8.270 nan 0.000 0.509 216 A N 1.771 124.586 122.820 -0.007 0.000 2.520 216 A HA 0.014 4.334 4.320 -0.000 0.000 0.279 216 A C 1.433 179.003 177.584 -0.024 0.000 1.031 216 A CA 0.951 52.974 52.037 -0.024 0.000 0.943 216 A CB -0.415 18.577 19.000 -0.014 0.000 0.899 216 A HN 0.866 nan 8.150 nan 0.000 0.508 217 A N 3.515 126.289 122.820 -0.075 0.000 1.873 217 A HA 0.167 4.487 4.320 -0.000 0.000 0.215 217 A C 2.230 179.786 177.584 -0.047 0.000 1.186 217 A CA 1.824 53.812 52.037 -0.082 0.000 0.616 217 A CB -0.620 18.241 19.000 -0.232 0.000 0.823 217 A HN 1.847 nan 8.150 nan 0.000 0.442 218 A N -1.270 121.458 122.820 -0.154 0.000 2.235 218 A HA 0.362 4.682 4.320 -0.000 0.000 0.208 218 A C 1.305 178.934 177.584 0.075 0.000 1.172 218 A CA 1.199 53.244 52.037 0.013 0.000 0.786 218 A CB -0.260 18.708 19.000 -0.053 0.000 0.804 218 A HN 0.950 nan 8.150 nan 0.000 0.479 219 V N -0.363 119.579 119.914 0.048 0.000 3.172 219 V HA 0.316 4.436 4.120 -0.000 0.000 0.343 219 V C -1.072 175.056 176.094 0.055 0.000 1.429 219 V CA -0.313 62.017 62.300 0.050 0.000 1.149 219 V CB -0.315 31.524 31.823 0.027 0.000 1.106 219 V HN 0.496 nan 8.190 nan 0.000 0.526 220 N N 0.221 118.966 118.700 0.075 0.000 2.494 220 N HA 0.530 5.269 4.740 -0.000 0.000 0.270 220 N C -1.179 174.396 175.510 0.108 0.000 1.285 220 N CA -0.397 52.700 53.050 0.079 0.000 0.812 220 N CB 2.565 41.094 38.487 0.070 0.000 1.557 220 N HN 0.099 nan 8.380 nan 0.000 0.487 221 I N 2.166 122.802 120.570 0.109 0.000 2.291 221 I HA 0.358 4.528 4.170 -0.000 0.000 0.290 221 I C -0.145 176.082 176.117 0.183 0.000 1.050 221 I CA -0.299 61.089 61.300 0.146 0.000 1.245 221 I CB 0.495 38.564 38.000 0.116 0.000 1.405 221 I HN 0.254 nan 8.210 nan 0.000 0.478 222 I N 8.941 129.623 120.570 0.188 0.000 2.330 222 I HA 0.322 4.492 4.170 -0.000 0.000 0.286 222 I C -2.241 173.944 176.117 0.114 0.000 1.025 222 I CA -1.932 59.455 61.300 0.145 0.000 1.197 222 I CB 1.062 39.124 38.000 0.105 0.000 1.358 222 I HN 0.231 nan 8.210 nan 0.000 0.467 223 P HA 0.207 nan 4.420 nan 0.000 0.273 223 P C -0.657 176.546 177.300 -0.162 0.000 1.250 223 P CA -0.165 62.816 63.100 -0.198 0.000 0.793 223 P CB 0.793 32.373 31.700 -0.200 0.000 1.011 224 S N -2.254 113.295 115.700 -0.251 0.000 2.611 224 S HA 0.490 4.960 4.470 -0.000 0.000 0.270 224 S C -0.663 173.833 174.600 -0.173 0.000 1.131 224 S CA -0.814 57.292 58.200 -0.156 0.000 0.826 224 S CB 0.251 63.389 63.200 -0.103 0.000 1.095 224 S HN 0.525 nan 8.310 nan 0.000 0.461 225 T N -0.916 113.565 114.554 -0.122 0.000 2.847 225 T HA 0.752 5.102 4.350 -0.000 0.000 0.279 225 T C 0.037 174.682 174.700 -0.092 0.000 0.984 225 T CA -0.253 61.784 62.100 -0.106 0.000 0.988 225 T CB 1.392 70.211 68.868 -0.082 0.000 1.040 225 T HN 1.333 nan 8.240 nan 0.000 0.528 226 T N -0.774 113.735 114.554 -0.074 0.000 3.295 226 T HA 0.524 4.874 4.350 -0.000 0.000 0.331 226 T C 0.965 175.638 174.700 -0.045 0.000 1.142 226 T CA -0.093 61.970 62.100 -0.061 0.000 1.078 226 T CB 0.799 69.634 68.868 -0.054 0.000 1.150 226 T HN 0.925 nan 8.240 nan 0.000 0.465 227 G N 1.942 110.717 108.800 -0.041 0.000 2.813 227 G HA2 0.296 4.256 3.960 -0.000 0.000 0.209 227 G HA3 0.296 4.256 3.960 -0.000 0.000 0.209 227 G C 1.688 176.571 174.900 -0.029 0.000 1.150 227 G CA 0.736 45.817 45.100 -0.031 0.000 0.785 227 G HN 1.040 nan 8.290 nan 0.000 0.535 228 A N 1.282 124.083 122.820 -0.032 0.000 1.958 228 A HA 0.033 4.353 4.320 -0.000 0.000 0.221 228 A C 2.737 180.303 177.584 -0.030 0.000 1.178 228 A CA 2.442 54.459 52.037 -0.032 0.000 0.642 228 A CB -0.694 18.289 19.000 -0.028 0.000 0.816 228 A HN 0.718 nan 8.150 nan 0.000 0.453 229 A N 0.854 123.660 122.820 -0.024 0.000 1.828 229 A HA -0.175 4.144 4.320 -0.000 0.000 0.215 229 A C 2.135 179.708 177.584 -0.018 0.000 1.203 229 A CA 2.214 54.239 52.037 -0.020 0.000 0.614 229 A CB -0.675 18.317 19.000 -0.014 0.000 0.844 229 A HN 0.705 nan 8.150 nan 0.000 0.445 230 K N -0.164 120.227 120.400 -0.015 0.000 2.044 230 K HA -0.123 4.197 4.320 -0.000 0.000 0.210 230 K C 2.043 178.635 176.600 -0.014 0.000 1.049 230 K CA 1.838 58.117 56.287 -0.012 0.000 0.927 230 K CB -0.762 31.731 32.500 -0.012 0.000 0.713 230 K HN 0.306 nan 8.250 nan 0.000 0.443 231 A N 1.840 124.650 122.820 -0.018 0.000 1.927 231 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 231 A C 2.423 179.995 177.584 -0.021 0.000 1.185 231 A CA 2.021 54.047 52.037 -0.019 0.000 0.639 231 A CB -1.084 17.903 19.000 -0.022 0.000 0.820 231 A HN 0.279 nan 8.150 nan 0.000 0.451 232 V N 0.090 119.990 119.914 -0.023 0.000 2.828 232 V HA -0.157 3.963 4.120 -0.000 0.000 0.260 232 V C 2.275 178.360 176.094 -0.015 0.000 1.101 232 V CA 2.205 64.490 62.300 -0.024 0.000 1.123 232 V CB -0.863 30.943 31.823 -0.028 0.000 0.704 232 V HN 0.607 nan 8.190 nan 0.000 0.493 233 G N -0.947 107.847 108.800 -0.011 0.000 2.408 233 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 233 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 233 G C 1.522 176.418 174.900 -0.006 0.000 1.150 233 G CA 0.971 46.068 45.100 -0.005 0.000 0.776 233 G HN 0.499 nan 8.290 nan 0.000 0.542 234 M N 0.050 119.643 119.600 -0.012 0.000 2.254 234 M HA 0.007 4.487 4.480 -0.000 0.000 0.265 234 M C 2.485 178.770 176.300 -0.025 0.000 1.066 234 M CA 0.759 56.049 55.300 -0.017 0.000 1.123 234 M CB 0.036 32.622 32.600 -0.022 0.000 1.388 234 M HN 0.105 nan 8.290 nan 0.000 0.425 235 V N -0.172 119.726 119.914 -0.027 0.000 2.788 235 V HA -0.011 4.109 4.120 -0.000 0.000 0.251 235 V C 1.135 177.220 176.094 -0.014 0.000 1.068 235 V CA 1.025 63.304 62.300 -0.036 0.000 1.090 235 V CB 0.026 31.822 31.823 -0.045 0.000 0.710 235 V HN 0.351 nan 8.190 nan 0.000 0.467 236 I N 0.460 121.032 120.570 0.004 0.000 2.782 236 I HA 0.227 4.397 4.170 -0.000 0.000 0.279 236 I C -1.811 174.321 176.117 0.024 0.000 1.247 236 I CA -1.523 59.796 61.300 0.031 0.000 1.062 236 I CB 1.805 39.835 38.000 0.049 0.000 1.421 236 I HN 0.101 nan 8.210 nan 0.000 0.558 237 P HA -0.304 nan 4.420 nan 0.000 0.222 237 P C 1.667 178.979 177.300 0.020 0.000 1.155 237 P CA 1.790 64.901 63.100 0.018 0.000 0.890 237 P CB 0.096 31.808 31.700 0.021 0.000 0.790 238 S N -2.111 113.605 115.700 0.026 0.000 2.537 238 S HA -0.095 4.375 4.470 -0.000 0.000 0.240 238 S C 1.438 176.051 174.600 0.022 0.000 0.981 238 S CA 1.501 59.715 58.200 0.024 0.000 0.948 238 S CB -1.585 61.631 63.200 0.026 0.000 0.759 238 S HN 0.334 nan 8.310 nan 0.000 0.531 239 T N -1.879 112.686 114.554 0.019 0.000 3.092 239 T HA 0.305 4.655 4.350 -0.000 0.000 0.258 239 T C 0.326 175.034 174.700 0.013 0.000 1.031 239 T CA -0.641 61.468 62.100 0.015 0.000 0.925 239 T CB -0.098 68.774 68.868 0.007 0.000 1.036 239 T HN 0.038 nan 8.240 nan 0.000 0.544 240 K N 1.912 122.319 120.400 0.012 0.000 2.484 240 K HA 0.276 4.596 4.320 -0.000 0.000 0.280 240 K C 1.467 178.075 176.600 0.012 0.000 1.013 240 K CA 1.037 57.330 56.287 0.010 0.000 1.029 240 K CB 0.313 32.819 32.500 0.009 0.000 0.902 240 K HN 0.527 nan 8.250 nan 0.000 0.481 241 G N 3.070 111.876 108.800 0.010 0.000 2.180 241 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.263 241 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.263 241 G C 0.751 175.662 174.900 0.018 0.000 0.989 241 G CA 0.902 46.009 45.100 0.012 0.000 0.692 241 G HN 0.667 nan 8.290 nan 0.000 0.526 242 K N -1.615 118.797 120.400 0.020 0.000 2.367 242 K HA 0.389 4.709 4.320 -0.000 0.000 0.195 242 K C 0.338 176.955 176.600 0.029 0.000 1.060 242 K CA 0.025 56.329 56.287 0.029 0.000 1.022 242 K CB 0.543 33.064 32.500 0.034 0.000 0.894 242 K HN 0.258 nan 8.250 nan 0.000 0.540 243 L N -0.195 121.039 121.223 0.018 0.000 2.323 243 L HA 0.513 4.853 4.340 -0.000 0.000 0.265 243 L C -0.324 176.550 176.870 0.008 0.000 1.012 243 L CA -0.286 54.562 54.840 0.013 0.000 0.820 243 L CB 2.100 44.160 42.059 0.001 0.000 1.334 243 L HN -0.159 nan 8.230 nan 0.000 0.427 244 T N -0.208 114.350 114.554 0.008 0.000 3.168 244 T HA 0.668 5.018 4.350 -0.000 0.000 0.373 244 T C -1.022 173.681 174.700 0.004 0.000 1.681 244 T CA 0.028 62.130 62.100 0.002 0.000 1.135 244 T CB 0.960 69.830 68.868 0.003 0.000 1.477 244 T HN 0.999 nan 8.240 nan 0.000 0.480 245 G N 2.261 111.057 108.800 -0.006 0.000 2.721 245 G HA2 0.786 4.746 3.960 -0.000 0.000 0.296 245 G HA3 0.786 4.746 3.960 -0.000 0.000 0.296 245 G C -1.045 173.838 174.900 -0.028 0.000 1.383 245 G CA -0.534 44.565 45.100 -0.003 0.000 0.788 245 G HN 1.051 nan 8.290 nan 0.000 0.500 246 M N -1.279 118.298 119.600 -0.038 0.000 2.719 246 M HA 0.874 5.354 4.480 -0.000 0.000 0.291 246 M C -0.842 175.379 176.300 -0.133 0.000 1.264 246 M CA -0.906 54.322 55.300 -0.120 0.000 0.811 246 M CB 2.143 34.627 32.600 -0.193 0.000 1.756 246 M HN 0.665 nan 8.290 nan 0.000 0.464 247 S N -0.144 115.403 115.700 -0.255 0.000 2.542 247 S HA 0.823 5.293 4.470 -0.000 0.000 0.293 247 S C -2.001 172.379 174.600 -0.367 0.000 1.089 247 S CA -0.552 57.545 58.200 -0.171 0.000 0.961 247 S CB 1.201 64.345 63.200 -0.094 0.000 1.062 247 S HN 0.555 nan 8.310 nan 0.000 0.483 248 F N 3.690 123.671 119.950 0.051 0.000 2.513 248 F HA 0.487 5.014 4.527 -0.000 0.000 0.358 248 F C 0.456 176.301 175.800 0.075 0.000 1.118 248 F CA -0.806 57.224 58.000 0.050 0.000 1.037 248 F CB 1.203 40.225 39.000 0.036 0.000 1.276 248 F HN 0.336 nan 8.300 nan 0.000 0.446 249 R N 2.824 123.451 120.500 0.211 0.000 2.401 249 R HA 0.482 4.821 4.340 -0.000 0.000 0.299 249 R C -0.434 175.991 176.300 0.208 0.000 1.064 249 R CA -0.265 55.955 56.100 0.199 0.000 1.000 249 R CB 0.845 31.240 30.300 0.157 0.000 0.973 249 R HN 0.466 nan 8.270 nan 0.000 0.438 250 V N 0.427 120.450 119.914 0.181 0.000 2.962 250 V HA 0.481 4.600 4.120 -0.000 0.000 0.313 250 V C -2.428 173.755 176.094 0.149 0.000 1.099 250 V CA -2.911 59.479 62.300 0.150 0.000 0.971 250 V CB 2.380 34.259 31.823 0.094 0.000 1.028 250 V HN 0.416 nan 8.190 nan 0.000 0.430 251 P HA 0.069 nan 4.420 nan 0.000 0.188 251 P C -0.171 177.153 177.300 0.040 0.000 1.353 251 P CA 1.200 64.458 63.100 0.263 0.000 1.027 251 P CB -0.963 30.851 31.700 0.189 0.000 1.709 252 T N -2.943 111.402 114.554 -0.349 0.000 3.032 252 T HA 0.339 4.689 4.350 -0.000 0.000 0.312 252 T C -2.308 171.837 174.700 -0.924 0.000 1.078 252 T CA -2.255 59.578 62.100 -0.444 0.000 1.028 252 T CB 2.410 71.149 68.868 -0.215 0.000 1.091 252 T HN -0.188 nan 8.240 nan 0.000 0.457 253 P HA 0.008 nan 4.420 nan 0.000 0.218 253 P C 0.058 177.190 177.300 -0.281 0.000 1.148 253 P CA 1.264 64.092 63.100 -0.454 0.000 0.822 253 P CB 0.101 31.729 31.700 -0.120 0.000 0.784 254 D N -2.667 117.590 120.400 -0.239 0.000 2.685 254 D HA 0.373 5.012 4.640 -0.000 0.000 0.236 254 D C -1.707 174.511 176.300 -0.137 0.000 1.233 254 D CA -0.476 53.437 54.000 -0.145 0.000 0.760 254 D CB 1.377 42.134 40.800 -0.070 0.000 1.410 254 D HN -0.207 nan 8.370 nan 0.000 0.439 255 V N 0.896 120.717 119.914 -0.154 0.000 3.148 255 V HA 0.077 4.197 4.120 -0.000 0.000 0.455 255 V C -0.669 175.246 176.094 -0.298 0.000 0.682 255 V CA 0.040 62.240 62.300 -0.166 0.000 1.992 255 V CB -0.887 30.918 31.823 -0.030 0.000 2.465 255 V HN 0.672 nan 8.190 nan 0.000 0.494 256 S N 2.939 118.286 115.700 -0.587 0.000 2.634 256 S HA 0.910 5.380 4.470 -0.000 0.000 0.296 256 S C -0.456 173.817 174.600 -0.544 0.000 1.104 256 S CA -0.430 57.357 58.200 -0.688 0.000 0.920 256 S CB 2.626 65.112 63.200 -1.190 0.000 1.111 256 S HN 1.398 nan 8.310 nan 0.000 0.493 257 V N 1.380 121.080 119.914 -0.358 0.000 2.864 257 V HA 0.785 4.905 4.120 -0.000 0.000 0.314 257 V C -1.395 174.624 176.094 -0.124 0.000 1.073 257 V CA -0.513 61.545 62.300 -0.403 0.000 0.956 257 V CB 2.014 33.273 31.823 -0.939 0.000 1.023 257 V HN 0.690 nan 8.190 nan 0.000 0.435 258 V N 4.248 124.107 119.914 -0.092 0.000 2.487 258 V HA 0.457 4.577 4.120 -0.000 0.000 0.298 258 V C -0.943 175.107 176.094 -0.074 0.000 1.028 258 V CA -0.474 61.823 62.300 -0.005 0.000 0.860 258 V CB 1.863 33.713 31.823 0.045 0.000 0.991 258 V HN 1.010 nan 8.190 nan 0.000 0.427 259 D N 4.396 124.775 120.400 -0.035 0.000 2.477 259 D HA 0.363 5.003 4.640 -0.000 0.000 0.239 259 D C -0.700 175.610 176.300 0.017 0.000 1.102 259 D CA -0.362 53.624 54.000 -0.023 0.000 0.901 259 D CB 1.028 41.815 40.800 -0.022 0.000 1.026 259 D HN 0.326 nan 8.370 nan 0.000 0.515 260 L N 3.348 124.585 121.223 0.024 0.000 2.290 260 L HA 0.526 4.866 4.340 -0.000 0.000 0.284 260 L C -0.605 176.321 176.870 0.093 0.000 1.078 260 L CA 0.224 55.089 54.840 0.042 0.000 0.815 260 L CB 1.392 43.454 42.059 0.005 0.000 1.162 260 L HN 0.321 nan 8.230 nan 0.000 0.435 261 T N 6.979 121.578 114.554 0.074 0.000 2.833 261 T HA 0.613 4.963 4.350 -0.000 0.000 0.297 261 T C -0.831 173.866 174.700 -0.006 0.000 1.015 261 T CA -0.140 61.953 62.100 -0.011 0.000 0.963 261 T CB 0.312 69.134 68.868 -0.077 0.000 0.955 261 T HN 0.452 nan 8.240 nan 0.000 0.449 262 F N 0.624 120.409 119.950 -0.275 0.000 2.664 262 F HA 0.818 5.344 4.527 -0.000 0.000 0.317 262 F C -0.916 174.744 175.800 -0.235 0.000 1.108 262 F CA -1.890 55.985 58.000 -0.209 0.000 0.957 262 F CB 1.570 40.524 39.000 -0.077 0.000 1.365 262 F HN 0.360 nan 8.300 nan 0.000 0.475 263 R N 2.050 122.388 120.500 -0.269 0.000 2.343 263 R HA 0.801 5.141 4.340 -0.000 0.000 0.320 263 R C -0.514 175.788 176.300 0.004 0.000 0.956 263 R CA -0.624 55.323 56.100 -0.254 0.000 0.836 263 R CB 1.367 31.642 30.300 -0.041 0.000 1.151 263 R HN 1.118 nan 8.270 nan 0.000 0.450 264 A N 2.535 125.361 122.820 0.009 0.000 2.327 264 A HA 0.188 4.508 4.320 -0.000 0.000 0.255 264 A C 0.711 178.409 177.584 0.191 0.000 1.099 264 A CA -0.219 51.985 52.037 0.278 0.000 0.801 264 A CB 0.529 19.759 19.000 0.383 0.000 1.062 264 A HN 0.871 nan 8.150 nan 0.000 0.496 265 T N 0.041 114.711 114.554 0.194 0.000 2.976 265 T HA 0.071 4.421 4.350 -0.000 0.000 0.257 265 T C 0.928 175.687 174.700 0.098 0.000 1.051 265 T CA 1.424 63.598 62.100 0.122 0.000 1.141 265 T CB -0.144 68.785 68.868 0.101 0.000 0.881 265 T HN 0.817 nan 8.240 nan 0.000 0.461 266 R N 1.010 121.578 120.500 0.113 0.000 2.892 266 R HA 0.546 4.886 4.340 -0.000 0.000 0.265 266 R C -1.514 174.860 176.300 0.123 0.000 1.025 266 R CA -0.952 55.200 56.100 0.086 0.000 0.982 266 R CB 0.829 31.157 30.300 0.045 0.000 1.185 266 R HN -0.134 nan 8.270 nan 0.000 0.484 267 D N 0.551 121.010 120.400 0.098 0.000 2.423 267 D HA 0.175 4.815 4.640 -0.000 0.000 0.238 267 D C -0.099 176.298 176.300 0.163 0.000 1.142 267 D CA 0.791 54.867 54.000 0.127 0.000 0.884 267 D CB 1.511 42.362 40.800 0.086 0.000 1.199 267 D HN 0.576 nan 8.370 nan 0.000 0.438 268 T N -1.065 113.635 114.554 0.243 0.000 2.661 268 T HA 0.508 4.858 4.350 -0.000 0.000 0.305 268 T C -1.523 173.348 174.700 0.285 0.000 1.535 268 T CA -0.434 61.811 62.100 0.242 0.000 1.000 268 T CB 0.695 69.748 68.868 0.310 0.000 1.811 268 T HN 0.419 nan 8.240 nan 0.000 0.471 269 S N -0.058 115.731 115.700 0.149 0.000 2.651 269 S HA 0.609 5.078 4.470 -0.000 0.000 0.279 269 S C 0.583 175.081 174.600 -0.170 0.000 1.148 269 S CA -0.571 57.707 58.200 0.130 0.000 0.837 269 S CB 1.269 64.541 63.200 0.121 0.000 1.138 269 S HN 0.660 nan 8.310 nan 0.000 0.478 270 I N 1.205 121.749 120.570 -0.045 0.000 2.546 270 I HA 0.005 4.175 4.170 -0.000 0.000 0.255 270 I C 2.139 178.202 176.117 -0.089 0.000 1.163 270 I CA 1.615 62.824 61.300 -0.152 0.000 1.457 270 I CB -0.715 37.340 38.000 0.091 0.000 1.092 270 I HN 0.754 nan 8.210 nan 0.000 0.434 271 Q N 0.251 120.043 119.800 -0.014 0.000 2.123 271 Q HA -0.135 4.205 4.340 -0.000 0.000 0.199 271 Q C 2.133 178.123 176.000 -0.016 0.000 0.966 271 Q CA 1.488 57.292 55.803 0.002 0.000 0.845 271 Q CB -0.295 28.461 28.738 0.030 0.000 0.907 271 Q HN 0.531 nan 8.270 nan 0.000 0.439 272 E N 0.076 120.274 120.200 -0.004 0.000 2.077 272 E HA -0.157 4.192 4.350 -0.000 0.000 0.193 272 E C 1.867 178.466 176.600 -0.001 0.000 0.989 272 E CA 0.951 57.393 56.400 0.069 0.000 0.800 272 E CB -0.113 29.703 29.700 0.193 0.000 0.746 272 E HN 0.356 nan 8.360 nan 0.000 0.452 273 I N 1.037 121.446 120.570 -0.269 0.000 2.179 273 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 273 I C 2.339 178.223 176.117 -0.387 0.000 1.088 273 I CA 1.384 62.324 61.300 -0.600 0.000 1.357 273 I CB -0.332 37.253 38.000 -0.691 0.000 1.051 273 I HN 0.107 nan 8.210 nan 0.000 0.409 274 D N 1.178 121.453 120.400 -0.207 0.000 2.116 274 D HA -0.224 4.416 4.640 -0.000 0.000 0.193 274 D C 2.158 178.381 176.300 -0.129 0.000 0.998 274 D CA 1.687 55.643 54.000 -0.073 0.000 0.836 274 D CB 0.091 40.931 40.800 0.068 0.000 0.951 274 D HN 0.176 nan 8.370 nan 0.000 0.449 275 K N -0.167 120.173 120.400 -0.100 0.000 2.097 275 K HA 0.006 4.326 4.320 -0.000 0.000 0.205 275 K C 2.220 178.743 176.600 -0.128 0.000 1.050 275 K CA 0.905 57.132 56.287 -0.099 0.000 0.938 275 K CB -0.129 32.350 32.500 -0.035 0.000 0.718 275 K HN 0.147 nan 8.250 nan 0.000 0.442 276 A N 1.912 124.675 122.820 -0.094 0.000 1.865 276 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 276 A C 2.152 179.626 177.584 -0.183 0.000 1.191 276 A CA 1.395 53.401 52.037 -0.052 0.000 0.623 276 A CB -0.723 18.346 19.000 0.115 0.000 0.826 276 A HN 0.162 nan 8.150 nan 0.000 0.444 277 I N -0.321 120.050 120.570 -0.331 0.000 2.151 277 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 277 I C 2.502 178.393 176.117 -0.378 0.000 1.080 277 I CA 2.012 63.058 61.300 -0.423 0.000 1.339 277 I CB -0.462 37.067 38.000 -0.786 0.000 1.039 277 I HN 0.349 nan 8.210 nan 0.000 0.409 278 K N 0.534 120.654 120.400 -0.467 0.000 2.032 278 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 278 K C 2.267 178.637 176.600 -0.384 0.000 1.048 278 K CA 1.122 56.963 56.287 -0.743 0.000 0.927 278 K CB -0.229 31.700 32.500 -0.951 0.000 0.712 278 K HN 0.152 nan 8.250 nan 0.000 0.441 279 K N 1.246 121.498 120.400 -0.246 0.000 2.009 279 K HA -0.128 4.192 4.320 -0.000 0.000 0.210 279 K C 2.140 178.643 176.600 -0.161 0.000 1.049 279 K CA 1.658 57.865 56.287 -0.132 0.000 0.929 279 K CB -0.277 32.183 32.500 -0.067 0.000 0.714 279 K HN 0.143 nan 8.250 nan 0.000 0.440 280 A N 0.947 123.614 122.820 -0.254 0.000 1.940 280 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 280 A C 2.322 179.629 177.584 -0.461 0.000 1.176 280 A CA 2.147 53.840 52.037 -0.572 0.000 0.631 280 A CB -0.633 18.011 19.000 -0.594 0.000 0.814 280 A HN 0.439 nan 8.150 nan 0.000 0.446 281 A N -0.967 121.715 122.820 -0.231 0.000 2.019 281 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 281 A C 1.918 179.510 177.584 0.013 0.000 1.164 281 A CA 1.513 53.518 52.037 -0.053 0.000 0.644 281 A CB -0.360 18.726 19.000 0.143 0.000 0.805 281 A HN 0.663 nan 8.150 nan 0.000 0.449 282 Q N -0.777 119.020 119.800 -0.005 0.000 2.280 282 Q HA 0.091 4.430 4.340 -0.000 0.000 0.201 282 Q C 1.168 177.171 176.000 0.004 0.000 0.890 282 Q CA 0.773 56.602 55.803 0.045 0.000 0.947 282 Q CB 0.393 29.176 28.738 0.076 0.000 1.081 282 Q HN 0.869 nan 8.270 nan 0.000 0.502 283 T N -3.309 111.209 114.554 -0.060 0.000 2.232 283 T HA -0.030 4.320 4.350 -0.000 0.000 0.164 283 T C 1.185 175.893 174.700 0.013 0.000 0.764 283 T CA -0.053 62.046 62.100 -0.002 0.000 0.938 283 T CB -0.880 68.026 68.868 0.063 0.000 2.863 283 T HN 0.190 nan 8.240 nan 0.000 0.384 284 Y N 1.096 121.412 120.300 0.026 0.000 2.639 284 Y HA 0.426 4.976 4.550 -0.000 0.000 0.297 284 Y C 1.847 177.771 175.900 0.039 0.000 1.151 284 Y CA 0.190 58.308 58.100 0.029 0.000 1.335 284 Y CB -0.653 37.825 38.460 0.030 0.000 0.994 284 Y HN 0.088 nan 8.280 nan 0.000 0.548 285 M N 0.466 119.930 119.600 -0.225 0.000 2.308 285 M HA 0.160 4.640 4.480 -0.000 0.000 0.269 285 M C 0.388 176.659 176.300 -0.048 0.000 1.040 285 M CA -0.221 55.008 55.300 -0.119 0.000 1.024 285 M CB -0.149 32.317 32.600 -0.224 0.000 1.465 285 M HN 0.135 nan 8.290 nan 0.000 0.517 286 K N 1.129 121.508 120.400 -0.036 0.000 2.530 286 K HA 0.126 4.446 4.320 -0.000 0.000 0.280 286 K C 1.205 177.813 176.600 0.013 0.000 1.004 286 K CA 1.495 57.785 56.287 0.005 0.000 1.071 286 K CB 0.216 32.725 32.500 0.016 0.000 0.876 286 K HN 0.471 nan 8.250 nan 0.000 0.487 287 G N 3.772 112.582 108.800 0.018 0.000 2.358 287 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.224 287 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.224 287 G C 0.673 175.580 174.900 0.012 0.000 1.073 287 G CA 0.169 45.276 45.100 0.011 0.000 0.635 287 G HN 0.536 nan 8.290 nan 0.000 0.509 288 I N 0.333 120.911 120.570 0.013 0.000 2.729 288 I HA 0.391 4.561 4.170 -0.000 0.000 0.256 288 I C 1.098 177.235 176.117 0.033 0.000 1.115 288 I CA 0.655 61.963 61.300 0.013 0.000 1.446 288 I CB -0.213 37.786 38.000 -0.001 0.000 1.176 288 I HN 0.275 nan 8.210 nan 0.000 0.446 289 L N 1.348 122.591 121.223 0.033 0.000 2.333 289 L HA 0.666 5.006 4.340 -0.000 0.000 0.280 289 L C -0.412 176.524 176.870 0.110 0.000 1.004 289 L CA -0.092 54.784 54.840 0.061 0.000 0.820 289 L CB 1.407 43.475 42.059 0.015 0.000 1.247 289 L HN 0.122 nan 8.230 nan 0.000 0.416 290 G N 3.237 112.144 108.800 0.179 0.000 2.816 290 G HA2 0.726 4.686 3.960 -0.000 0.000 0.288 290 G HA3 0.726 4.686 3.960 -0.000 0.000 0.288 290 G C -1.499 173.645 174.900 0.407 0.000 1.334 290 G CA -0.563 44.682 45.100 0.243 0.000 0.978 290 G HN 0.639 nan 8.290 nan 0.000 0.493 291 F N -2.170 117.874 119.950 0.157 0.000 2.726 291 F HA 0.894 5.421 4.527 -0.000 0.000 0.324 291 F C -0.615 175.263 175.800 0.130 0.000 1.140 291 F CA -1.367 56.755 58.000 0.204 0.000 0.964 291 F CB 1.805 40.974 39.000 0.281 0.000 1.399 291 F HN 0.692 nan 8.300 nan 0.000 0.491 292 T N -0.562 114.086 114.554 0.158 0.000 2.932 292 T HA 0.331 4.681 4.350 -0.000 0.000 0.318 292 T C -1.129 173.622 174.700 0.085 0.000 1.265 292 T CA -0.426 61.657 62.100 -0.027 0.000 1.036 292 T CB 1.566 70.443 68.868 0.016 0.000 1.209 292 T HN 0.733 nan 8.240 nan 0.000 0.484 293 D N 2.031 122.446 120.400 0.025 0.000 2.398 293 D HA 0.204 4.844 4.640 -0.000 0.000 0.210 293 D C 0.287 176.596 176.300 0.016 0.000 1.094 293 D CA 0.191 54.229 54.000 0.063 0.000 0.839 293 D CB 0.857 41.705 40.800 0.080 0.000 0.963 293 D HN 0.627 nan 8.370 nan 0.000 0.506 294 E N 0.938 121.125 120.200 -0.022 0.000 2.280 294 E HA 0.151 4.500 4.350 -0.000 0.000 0.264 294 E C 0.023 176.613 176.600 -0.017 0.000 1.064 294 E CA -0.485 55.891 56.400 -0.041 0.000 0.900 294 E CB 1.088 30.729 29.700 -0.098 0.000 1.123 294 E HN -0.103 nan 8.360 nan 0.000 0.418 295 E N 2.071 122.258 120.200 -0.021 0.000 1.972 295 E HA 0.122 4.472 4.350 -0.000 0.000 0.292 295 E C -0.326 176.259 176.600 -0.025 0.000 1.193 295 E CA 0.101 56.503 56.400 0.003 0.000 1.228 295 E CB -0.478 29.222 29.700 0.000 0.000 1.167 295 E HN 0.295 nan 8.360 nan 0.000 0.479 296 L N 0.778 121.982 121.223 -0.031 0.000 2.416 296 L HA 0.497 4.837 4.340 -0.000 0.000 0.262 296 L C 0.573 177.390 176.870 -0.087 0.000 1.093 296 L CA -1.126 53.628 54.840 -0.142 0.000 0.801 296 L CB 1.109 42.958 42.059 -0.350 0.000 1.191 296 L HN 0.051 nan 8.230 nan 0.000 0.459 297 V N -2.636 117.161 119.914 -0.194 0.000 3.074 297 V HA 0.400 4.520 4.120 -0.000 0.000 0.314 297 V C 0.886 176.789 176.094 -0.318 0.000 1.117 297 V CA -0.052 62.145 62.300 -0.172 0.000 1.014 297 V CB 1.459 33.260 31.823 -0.036 0.000 1.057 297 V HN 0.921 nan 8.190 nan 0.000 0.438 298 S N 1.925 117.472 115.700 -0.255 0.000 2.406 298 S HA -0.324 4.146 4.470 -0.000 0.000 0.242 298 S C 1.948 176.526 174.600 -0.037 0.000 1.079 298 S CA 2.564 60.699 58.200 -0.108 0.000 1.133 298 S CB -1.336 61.929 63.200 0.109 0.000 1.005 298 S HN 2.089 nan 8.310 nan 0.000 0.443 299 A N 1.995 124.768 122.820 -0.077 0.000 2.076 299 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 299 A C 1.805 179.289 177.584 -0.167 0.000 1.160 299 A CA 1.681 53.657 52.037 -0.101 0.000 0.653 299 A CB -0.807 18.132 19.000 -0.102 0.000 0.801 299 A HN 0.638 nan 8.150 nan 0.000 0.455 300 D N -1.424 118.811 120.400 -0.275 0.000 2.371 300 D HA 0.005 4.645 4.640 -0.000 0.000 0.221 300 D C 0.514 176.390 176.300 -0.706 0.000 0.986 300 D CA 0.714 54.410 54.000 -0.507 0.000 0.899 300 D CB -0.146 40.250 40.800 -0.673 0.000 0.902 300 D HN 0.606 nan 8.370 nan 0.000 0.530 301 F N 0.203 119.986 119.950 -0.278 0.000 2.678 301 F HA 0.273 4.799 4.527 -0.000 0.000 0.305 301 F C 1.104 176.830 175.800 -0.124 0.000 1.090 301 F CA -0.486 57.395 58.000 -0.198 0.000 1.272 301 F CB 0.336 39.215 39.000 -0.201 0.000 1.060 301 F HN -0.252 nan 8.300 nan 0.000 0.576 302 I N 2.384 122.941 120.570 -0.022 0.000 2.742 302 I HA -0.166 4.004 4.170 -0.000 0.000 0.287 302 I C 0.338 176.369 176.117 -0.144 0.000 1.186 302 I CA 0.617 61.891 61.300 -0.045 0.000 1.417 302 I CB -0.051 37.888 38.000 -0.100 0.000 1.377 302 I HN 0.373 nan 8.210 nan 0.000 0.556 303 N N 2.849 121.415 118.700 -0.223 0.000 2.901 303 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 303 N C -0.187 175.177 175.510 -0.244 0.000 1.044 303 N CA 0.715 53.350 53.050 -0.690 0.000 0.847 303 N CB -1.033 37.023 38.487 -0.718 0.000 1.127 303 N HN 0.671 nan 8.380 nan 0.000 0.562 304 D N 1.360 121.773 120.400 0.021 0.000 2.316 304 D HA 0.125 4.765 4.640 -0.000 0.000 0.245 304 D C 0.919 177.363 176.300 0.240 0.000 1.171 304 D CA -0.210 53.857 54.000 0.112 0.000 0.856 304 D CB 0.100 40.993 40.800 0.154 0.000 1.090 304 D HN 0.439 nan 8.370 nan 0.000 0.476 305 N N 2.682 121.481 118.700 0.166 0.000 2.313 305 N HA 0.012 4.751 4.740 -0.000 0.000 0.207 305 N C -0.095 175.421 175.510 0.011 0.000 1.141 305 N CA -0.553 52.511 53.050 0.024 0.000 0.830 305 N CB 0.442 38.651 38.487 -0.463 0.000 1.008 305 N HN -0.033 nan 8.380 nan 0.000 0.481 306 R N 0.342 120.894 120.500 0.087 0.000 2.410 306 R HA 0.224 4.564 4.340 -0.000 0.000 0.288 306 R C 0.981 177.355 176.300 0.123 0.000 1.051 306 R CA -0.242 55.911 56.100 0.087 0.000 1.021 306 R CB 1.128 31.493 30.300 0.109 0.000 1.032 306 R HN 0.002 nan 8.270 nan 0.000 0.481 307 S N 0.087 115.839 115.700 0.087 0.000 2.399 307 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 307 S C 0.510 175.165 174.600 0.091 0.000 1.022 307 S CA 1.327 59.579 58.200 0.086 0.000 0.983 307 S CB 0.013 63.232 63.200 0.031 0.000 0.803 307 S HN 0.573 nan 8.310 nan 0.000 0.480 308 S N -0.026 115.736 115.700 0.103 0.000 2.603 308 S HA 0.466 4.936 4.470 -0.000 0.000 0.274 308 S C -1.381 173.329 174.600 0.183 0.000 1.168 308 S CA -0.636 57.637 58.200 0.121 0.000 0.963 308 S CB 1.776 65.001 63.200 0.042 0.000 1.078 308 S HN 0.054 nan 8.310 nan 0.000 0.477 309 V N 7.467 127.530 119.914 0.249 0.000 2.325 309 V HA 0.531 4.651 4.120 -0.000 0.000 0.280 309 V C -0.865 175.458 176.094 0.381 0.000 1.016 309 V CA -0.639 61.853 62.300 0.319 0.000 0.818 309 V CB 0.581 32.627 31.823 0.371 0.000 1.019 309 V HN 0.938 nan 8.190 nan 0.000 0.434 310 Y N 5.281 125.720 120.300 0.232 0.000 2.810 310 Y HA 0.156 4.706 4.550 -0.000 0.000 0.332 310 Y C 0.543 176.618 175.900 0.291 0.000 1.243 310 Y CA 0.313 58.535 58.100 0.202 0.000 1.537 310 Y CB 0.572 39.119 38.460 0.146 0.000 1.265 310 Y HN 0.764 nan 8.280 nan 0.000 0.572 311 D N 4.781 125.039 120.400 -0.238 0.000 2.479 311 D HA 0.059 4.699 4.640 -0.000 0.000 0.218 311 D C 0.792 176.710 176.300 -0.637 0.000 1.131 311 D CA 0.237 54.123 54.000 -0.191 0.000 0.916 311 D CB 1.186 42.059 40.800 0.122 0.000 1.022 311 D HN 0.793 nan 8.370 nan 0.000 0.515 312 S N 3.725 119.049 115.700 -0.626 0.000 2.351 312 S HA -0.157 4.313 4.470 -0.000 0.000 0.220 312 S C 1.793 176.310 174.600 -0.138 0.000 1.035 312 S CA 1.017 58.957 58.200 -0.433 0.000 1.031 312 S CB 0.152 63.324 63.200 -0.046 0.000 0.928 312 S HN 0.387 nan 8.310 nan 0.000 0.433 313 K N 1.447 121.821 120.400 -0.044 0.000 2.009 313 K HA 0.000 4.320 4.320 -0.000 0.000 0.210 313 K C 2.393 179.001 176.600 0.013 0.000 1.049 313 K CA 1.381 57.674 56.287 0.009 0.000 0.929 313 K CB -1.233 31.287 32.500 0.034 0.000 0.714 313 K HN 0.448 nan 8.250 nan 0.000 0.440 314 A N 0.988 123.817 122.820 0.015 0.000 1.883 314 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 314 A C 2.427 180.020 177.584 0.015 0.000 1.186 314 A CA 2.539 54.592 52.037 0.026 0.000 0.624 314 A CB -1.072 17.952 19.000 0.039 0.000 0.822 314 A HN 0.375 nan 8.150 nan 0.000 0.444 315 T N 0.359 114.906 114.554 -0.012 0.000 2.668 315 T HA -0.063 4.287 4.350 -0.000 0.000 0.262 315 T C 1.861 176.610 174.700 0.082 0.000 1.045 315 T CA 1.439 63.576 62.100 0.061 0.000 1.152 315 T CB -0.446 68.514 68.868 0.153 0.000 0.864 315 T HN 0.348 nan 8.240 nan 0.000 0.419 316 L N 0.804 122.068 121.223 0.068 0.000 2.043 316 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 316 L C 2.818 179.728 176.870 0.067 0.000 1.075 316 L CA 1.508 56.393 54.840 0.074 0.000 0.752 316 L CB -0.548 41.548 42.059 0.062 0.000 0.891 316 L HN 0.341 nan 8.230 nan 0.000 0.432 317 Q N -0.675 119.157 119.800 0.053 0.000 2.311 317 Q HA -0.046 4.294 4.340 -0.000 0.000 0.203 317 Q C 0.721 176.751 176.000 0.051 0.000 0.954 317 Q CA 0.602 56.434 55.803 0.048 0.000 0.885 317 Q CB 0.194 28.956 28.738 0.040 0.000 0.963 317 Q HN 0.455 nan 8.270 nan 0.000 0.471 318 N N 0.564 119.299 118.700 0.058 0.000 2.328 318 N HA 0.135 4.874 4.740 -0.000 0.000 0.247 318 N C -0.873 174.683 175.510 0.077 0.000 1.165 318 N CA 0.064 53.148 53.050 0.057 0.000 0.873 318 N CB 0.553 39.067 38.487 0.046 0.000 1.125 318 N HN 0.126 nan 8.380 nan 0.000 0.513 319 N N 0.565 119.322 118.700 0.094 0.000 2.319 319 N HA 0.355 5.094 4.740 -0.000 0.000 0.305 319 N C -0.076 175.492 175.510 0.097 0.000 1.103 319 N CA -0.498 52.626 53.050 0.123 0.000 0.815 319 N CB 2.263 40.865 38.487 0.192 0.000 1.288 319 N HN 0.010 nan 8.380 nan 0.000 0.493 320 L N 3.317 124.586 121.223 0.077 0.000 2.578 320 L HA -0.025 4.315 4.340 -0.000 0.000 0.279 320 L C -0.549 176.358 176.870 0.061 0.000 1.227 320 L CA -0.845 54.020 54.840 0.043 0.000 0.900 320 L CB 0.141 42.200 42.059 0.001 0.000 1.144 320 L HN 0.421 nan 8.230 nan 0.000 0.496 321 P HA -0.186 nan 4.420 nan 0.000 0.215 321 P C 0.912 178.249 177.300 0.062 0.000 1.163 321 P CA 1.867 64.999 63.100 0.052 0.000 0.894 321 P CB 0.207 31.927 31.700 0.034 0.000 0.791 322 G N -1.106 107.721 108.800 0.045 0.000 3.575 322 G HA2 0.089 4.048 3.960 -0.000 0.000 0.273 322 G HA3 0.089 4.048 3.960 -0.000 0.000 0.273 322 G C 0.175 175.103 174.900 0.047 0.000 1.053 322 G CA -0.095 45.036 45.100 0.051 0.000 0.803 322 G HN 0.196 nan 8.290 nan 0.000 0.528 323 E N 0.881 121.100 120.200 0.032 0.000 2.437 323 E HA 0.184 4.533 4.350 -0.000 0.000 0.263 323 E C 1.004 177.609 176.600 0.009 0.000 1.030 323 E CA 0.496 56.859 56.400 -0.060 0.000 0.934 323 E CB 0.596 30.182 29.700 -0.190 0.000 0.943 323 E HN 0.200 nan 8.360 nan 0.000 0.444 324 K N 2.779 123.131 120.400 -0.080 0.000 2.481 324 K HA 0.241 4.560 4.320 -0.000 0.000 0.210 324 K C 0.740 177.382 176.600 0.070 0.000 1.161 324 K CA -0.257 56.104 56.287 0.124 0.000 1.023 324 K CB 0.881 33.438 32.500 0.095 0.000 0.971 324 K HN 0.247 nan 8.250 nan 0.000 0.577 325 R N -0.650 119.629 120.500 -0.369 0.000 2.716 325 R HA 0.183 4.523 4.340 -0.000 0.000 0.186 325 R C -0.107 175.795 176.300 -0.663 0.000 0.830 325 R CA -0.020 55.928 56.100 -0.254 0.000 1.059 325 R CB 0.008 30.263 30.300 -0.075 0.000 1.531 325 R HN -0.041 nan 8.270 nan 0.000 0.633 326 F N 2.247 121.658 119.950 -0.899 0.000 2.413 326 F HA 0.396 4.923 4.527 -0.000 0.000 0.359 326 F C -0.655 174.561 175.800 -0.973 0.000 1.122 326 F CA -0.287 57.278 58.000 -0.725 0.000 1.160 326 F CB 0.173 38.923 39.000 -0.417 0.000 1.146 326 F HN -0.221 nan 8.300 nan 0.000 0.514 327 F N 4.083 123.633 119.950 -0.668 0.000 2.640 327 F HA 0.508 5.034 4.527 -0.000 0.000 0.324 327 F C -0.533 175.093 175.800 -0.290 0.000 1.077 327 F CA -1.233 56.523 58.000 -0.407 0.000 0.965 327 F CB 1.799 40.539 39.000 -0.433 0.000 1.351 327 F HN 0.123 nan 8.300 nan 0.000 0.487 328 K N 1.649 122.155 120.400 0.177 0.000 2.545 328 K HA 0.690 5.010 4.320 -0.000 0.000 0.252 328 K C -2.216 174.491 176.600 0.178 0.000 0.948 328 K CA -0.371 55.999 56.287 0.138 0.000 0.827 328 K CB 1.772 34.327 32.500 0.092 0.000 1.128 328 K HN 0.520 nan 8.250 nan 0.000 0.429 329 V N 4.137 124.156 119.914 0.174 0.000 2.513 329 V HA 0.420 4.540 4.120 -0.000 0.000 0.299 329 V C -0.504 175.656 176.094 0.111 0.000 1.035 329 V CA -0.882 61.517 62.300 0.165 0.000 0.889 329 V CB 1.837 33.719 31.823 0.098 0.000 0.988 329 V HN 0.512 nan 8.190 nan 0.000 0.440 330 V N 3.633 123.622 119.914 0.126 0.000 2.417 330 V HA 0.669 4.789 4.120 -0.000 0.000 0.291 330 V C -0.041 176.063 176.094 0.016 0.000 1.024 330 V CA -0.100 62.191 62.300 -0.015 0.000 0.861 330 V CB 1.785 33.543 31.823 -0.109 0.000 0.985 330 V HN 0.886 nan 8.190 nan 0.000 0.436 331 S N 3.922 119.582 115.700 -0.066 0.000 2.541 331 S HA 0.735 5.205 4.470 -0.000 0.000 0.280 331 S C -1.567 172.980 174.600 -0.087 0.000 1.112 331 S CA -0.549 57.668 58.200 0.027 0.000 0.925 331 S CB 1.021 64.299 63.200 0.130 0.000 1.067 331 S HN 0.524 nan 8.310 nan 0.000 0.479 332 W N 2.966 124.186 121.300 -0.133 0.000 2.485 332 W HA 0.723 5.382 4.660 -0.000 0.000 0.364 332 W C -0.666 175.846 176.519 -0.012 0.000 1.171 332 W CA -0.370 56.794 57.345 -0.302 0.000 1.304 332 W CB 0.704 29.468 29.460 -1.160 0.000 1.335 332 W HN 0.678 nan 8.180 nan 0.000 0.643 333 Y N -1.293 119.036 120.300 0.049 0.000 2.474 333 Y HA 0.244 4.794 4.550 -0.000 0.000 0.326 333 Y C -1.110 174.846 175.900 0.094 0.000 1.160 333 Y CA -1.982 56.165 58.100 0.079 0.000 1.056 333 Y CB 0.650 39.151 38.460 0.069 0.000 1.330 333 Y HN 0.383 nan 8.280 nan 0.000 0.447 334 D N 4.332 124.870 120.400 0.229 0.000 2.517 334 D HA 0.031 4.670 4.640 -0.000 0.000 0.220 334 D C 0.683 177.123 176.300 0.233 0.000 1.158 334 D CA 0.234 54.344 54.000 0.184 0.000 0.992 334 D CB 0.209 41.182 40.800 0.287 0.000 1.058 334 D HN 0.814 nan 8.370 nan 0.000 0.516 335 N N 3.216 121.954 118.700 0.064 0.000 2.165 335 N HA -0.295 4.445 4.740 -0.000 0.000 0.198 335 N C 0.897 176.572 175.510 0.276 0.000 0.999 335 N CA 1.565 54.732 53.050 0.196 0.000 0.893 335 N CB -0.125 38.342 38.487 -0.034 0.000 1.025 335 N HN 0.569 nan 8.380 nan 0.000 0.456 336 E N -0.301 120.068 120.200 0.281 0.000 2.024 336 E HA -0.018 4.332 4.350 -0.000 0.000 0.190 336 E C 1.891 178.684 176.600 0.322 0.000 0.974 336 E CA 0.170 56.763 56.400 0.322 0.000 0.810 336 E CB -0.356 29.593 29.700 0.414 0.000 0.775 336 E HN 0.356 nan 8.360 nan 0.000 0.453 337 W N 1.756 123.086 121.300 0.050 0.000 2.332 337 W HA -0.273 4.387 4.660 -0.000 0.000 0.321 337 W C 2.407 179.026 176.519 0.168 0.000 1.219 337 W CA 1.849 59.191 57.345 -0.006 0.000 1.277 337 W CB -0.187 29.222 29.460 -0.086 0.000 1.161 337 W HN 0.116 nan 8.180 nan 0.000 0.476 338 A N -0.233 122.782 122.820 0.325 0.000 1.859 338 A HA -0.336 3.984 4.320 -0.000 0.000 0.217 338 A C 1.765 179.444 177.584 0.159 0.000 1.198 338 A CA 2.034 54.190 52.037 0.199 0.000 0.629 338 A CB -1.961 17.186 19.000 0.246 0.000 0.830 338 A HN 0.526 nan 8.150 nan 0.000 0.446 339 Y N 1.580 121.942 120.300 0.104 0.000 2.139 339 Y HA -0.272 4.278 4.550 -0.000 0.000 0.282 339 Y C 2.785 178.678 175.900 -0.011 0.000 1.179 339 Y CA 1.690 59.822 58.100 0.054 0.000 1.161 339 Y CB -0.524 37.990 38.460 0.089 0.000 0.970 339 Y HN 0.319 nan 8.280 nan 0.000 0.511 340 S N -0.679 114.994 115.700 -0.044 0.000 2.353 340 S HA -0.275 4.194 4.470 -0.000 0.000 0.222 340 S C 1.621 176.000 174.600 -0.369 0.000 1.035 340 S CA 1.765 59.821 58.200 -0.240 0.000 1.025 340 S CB -0.640 62.378 63.200 -0.303 0.000 0.902 340 S HN 0.652 nan 8.310 nan 0.000 0.440 341 H N 1.090 119.932 119.070 -0.380 0.000 2.387 341 H HA 0.066 4.622 4.556 -0.000 0.000 0.299 341 H C 2.396 177.563 175.328 -0.268 0.000 1.099 341 H CA 1.270 57.118 56.048 -0.333 0.000 1.315 341 H CB 0.037 29.616 29.762 -0.304 0.000 1.380 341 H HN 0.067 nan 8.280 nan 0.000 0.513 342 R N 0.169 120.572 120.500 -0.162 0.000 2.081 342 R HA -0.082 4.257 4.340 -0.000 0.000 0.235 342 R C 2.391 178.516 176.300 -0.292 0.000 1.131 342 R CA 0.865 56.838 56.100 -0.210 0.000 0.960 342 R CB -0.980 29.186 30.300 -0.224 0.000 0.856 342 R HN 0.251 nan 8.270 nan 0.000 0.436 343 V N 0.882 120.544 119.914 -0.419 0.000 2.282 343 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 343 V C 2.613 178.554 176.094 -0.254 0.000 1.057 343 V CA 1.906 63.988 62.300 -0.364 0.000 1.032 343 V CB -0.622 30.982 31.823 -0.365 0.000 0.645 343 V HN 0.031 nan 8.190 nan 0.000 0.447 344 V N 0.120 119.879 119.914 -0.258 0.000 2.295 344 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 344 V C 2.307 178.292 176.094 -0.181 0.000 1.049 344 V CA 2.275 64.440 62.300 -0.226 0.000 1.024 344 V CB -0.806 30.853 31.823 -0.273 0.000 0.648 344 V HN 0.543 nan 8.190 nan 0.000 0.447 345 D N -0.089 120.215 120.400 -0.160 0.000 2.116 345 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 345 D C 1.950 178.191 176.300 -0.098 0.000 0.998 345 D CA 1.343 55.278 54.000 -0.109 0.000 0.836 345 D CB -0.417 40.324 40.800 -0.098 0.000 0.951 345 D HN 0.343 nan 8.370 nan 0.000 0.449 346 L N 0.478 121.614 121.223 -0.145 0.000 2.017 346 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 346 L C 2.245 179.040 176.870 -0.125 0.000 1.073 346 L CA 1.319 56.073 54.840 -0.144 0.000 0.745 346 L CB -0.497 41.450 42.059 -0.187 0.000 0.894 346 L HN -0.101 nan 8.230 nan 0.000 0.432 347 V N 0.065 119.881 119.914 -0.164 0.000 2.255 347 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 347 V C 2.715 178.651 176.094 -0.264 0.000 1.051 347 V CA 2.295 64.463 62.300 -0.220 0.000 1.018 347 V CB -0.661 31.027 31.823 -0.225 0.000 0.641 347 V HN 0.472 nan 8.190 nan 0.000 0.445 348 R N -1.246 119.138 120.500 -0.193 0.000 2.103 348 R HA -0.240 4.100 4.340 -0.000 0.000 0.242 348 R C 2.301 178.544 176.300 -0.094 0.000 1.142 348 R CA 2.291 58.291 56.100 -0.165 0.000 0.960 348 R CB -0.654 29.581 30.300 -0.109 0.000 0.858 348 R HN 0.638 nan 8.270 nan 0.000 0.439 349 Y N 1.215 121.427 120.300 -0.147 0.000 2.114 349 Y HA -0.232 4.317 4.550 -0.000 0.000 0.284 349 Y C 2.356 178.225 175.900 -0.050 0.000 1.143 349 Y CA 1.782 59.835 58.100 -0.079 0.000 1.135 349 Y CB -0.195 38.225 38.460 -0.067 0.000 0.980 349 Y HN -0.079 nan 8.280 nan 0.000 0.499 350 M N -0.243 119.380 119.600 0.038 0.000 2.082 350 M HA -0.308 4.171 4.480 -0.000 0.000 0.258 350 M C 2.480 178.797 176.300 0.028 0.000 1.069 350 M CA 1.933 57.233 55.300 0.000 0.000 1.102 350 M CB -0.676 31.817 32.600 -0.179 0.000 1.336 350 M HN 0.470 nan 8.290 nan 0.000 0.404 351 A N 0.419 123.094 122.820 -0.243 0.000 1.873 351 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 351 A C 2.359 179.886 177.584 -0.095 0.000 1.193 351 A CA 2.470 54.327 52.037 -0.300 0.000 0.629 351 A CB -1.271 17.420 19.000 -0.516 0.000 0.826 351 A HN 0.546 nan 8.150 nan 0.000 0.447 352 A N -0.512 122.224 122.820 -0.139 0.000 1.859 352 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 352 A C 2.177 179.691 177.584 -0.117 0.000 1.198 352 A CA 2.352 54.312 52.037 -0.129 0.000 0.629 352 A CB -0.602 18.297 19.000 -0.169 0.000 0.830 352 A HN 0.564 nan 8.150 nan 0.000 0.446 353 K N -0.868 119.425 120.400 -0.179 0.000 2.097 353 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 353 K C 1.350 177.941 176.600 -0.015 0.000 1.049 353 K CA 1.554 57.761 56.287 -0.134 0.000 0.933 353 K CB -0.161 32.226 32.500 -0.188 0.000 0.717 353 K HN 0.422 nan 8.250 nan 0.000 0.442 354 D N -0.006 120.446 120.400 0.087 0.000 2.178 354 D HA -0.113 4.527 4.640 -0.000 0.000 0.202 354 D C 1.618 177.960 176.300 0.069 0.000 0.974 354 D CA 1.163 55.239 54.000 0.126 0.000 0.841 354 D CB 0.089 41.051 40.800 0.271 0.000 0.953 354 D HN 0.353 nan 8.370 nan 0.000 0.478 355 A N 0.957 123.804 122.820 0.044 0.000 1.874 355 A HA 0.124 4.444 4.320 -0.000 0.000 0.214 355 A C 2.309 179.891 177.584 -0.002 0.000 1.189 355 A CA 1.592 53.642 52.037 0.022 0.000 0.615 355 A CB -0.590 18.415 19.000 0.009 0.000 0.830 355 A HN 0.196 nan 8.150 nan 0.000 0.443 356 A N 0.695 123.502 122.820 -0.022 0.000 1.865 356 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 356 A C 2.427 179.996 177.584 -0.026 0.000 1.191 356 A CA 2.533 54.552 52.037 -0.030 0.000 0.623 356 A CB -1.216 17.756 19.000 -0.048 0.000 0.826 356 A HN 1.122 nan 8.150 nan 0.000 0.444 357 S N -0.760 114.921 115.700 -0.031 0.000 2.584 357 S HA 0.168 4.638 4.470 -0.000 0.000 0.240 357 S C 0.735 175.324 174.600 -0.020 0.000 0.975 357 S CA 0.744 58.925 58.200 -0.033 0.000 0.949 357 S CB -0.933 62.237 63.200 -0.050 0.000 0.761 357 S HN 0.979 nan 8.310 nan 0.000 0.536 358 S N 0.000 115.694 115.700 -0.010 0.000 2.498 358 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 358 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 358 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517