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 2uxr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIQMKTPLV ELDGDEMTRV LWPLIKDKLL LPFIDLQTEY YDLGIEERDR DATA SEQUENCE TNDQITIDAA EAIKKYGVGV KNATITPNQD RVEEYGLKEQ WKSPNATVRA DATA SEQUENCE MLDGTVFRKP IMVKNIKPSV RSWQKPIVVG RHAYGDFYKN AEIFAEAGGK DATA SEQUENCE LEIVVTDKNG KETRQTIMEV DEPAIVQGIH NTVASIGHFA RACFEYSLDQ DATA SEQUENCE KIDCWFATKD TISKQYDQRF KIIFEEIFAQ EYKEKFAAAG IEYFYTLIDD DATA SEQUENCE VVARMMKTEG GMLWACKNYD GDVMSDMVAS AFGSLAMMSS VLVSPYGYFE DATA SEQUENCE YEAAHGTVQR HYYQHLKGER TSTNPVALIY AWTGALRKRG ELDGTPDLCA DATA SEQUENCE FCDSLEAITI ECIESGYMTG DLARICEPAA IKVLDSIEFI DELGKRLQQL DATA SEQUENCE NK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N 2.533 122.913 120.400 -0.033 0.000 2.258 2 K HA 0.485 4.807 4.320 0.003 0.000 0.264 2 K C -0.275 176.301 176.600 -0.039 0.000 1.007 2 K CA -0.202 56.059 56.287 -0.043 0.000 0.941 2 K CB 1.010 33.459 32.500 -0.084 0.000 0.966 2 K HN 0.142 nan 8.250 nan 0.000 0.480 3 I N 3.181 123.722 120.570 -0.048 0.000 2.683 3 I HA -0.118 4.053 4.170 0.003 0.000 0.286 3 I C 0.637 176.715 176.117 -0.064 0.000 1.175 3 I CA 0.260 61.528 61.300 -0.053 0.000 1.429 3 I CB 0.194 38.145 38.000 -0.080 0.000 1.371 3 I HN 0.304 nan 8.210 nan 0.000 0.569 4 Q N 7.044 126.819 119.800 -0.042 0.000 2.230 4 Q HA 0.561 4.902 4.340 0.003 0.000 0.253 4 Q C -0.627 175.354 176.000 -0.031 0.000 0.919 4 Q CA -0.413 55.368 55.803 -0.036 0.000 0.908 4 Q CB 2.298 31.022 28.738 -0.023 0.000 1.245 4 Q HN 0.580 nan 8.270 nan 0.000 0.437 5 M N 1.416 120.998 119.600 -0.029 0.000 2.436 5 M HA 0.302 4.783 4.480 0.003 0.000 0.331 5 M C 1.104 177.401 176.300 -0.006 0.000 1.135 5 M CA -0.412 54.878 55.300 -0.018 0.000 0.987 5 M CB 2.134 34.721 32.600 -0.022 0.000 1.687 5 M HN 0.544 nan 8.290 nan 0.000 0.445 6 K N 1.216 121.620 120.400 0.006 0.000 2.099 6 K HA 0.098 4.420 4.320 0.003 0.000 0.203 6 K C -0.113 176.504 176.600 0.028 0.000 1.047 6 K CA 0.967 57.265 56.287 0.019 0.000 0.963 6 K CB 0.496 33.012 32.500 0.027 0.000 0.759 6 K HN 0.714 nan 8.250 nan 0.000 0.451 7 T N 3.400 117.973 114.554 0.031 0.000 2.855 7 T HA 0.367 4.719 4.350 0.003 0.000 0.281 7 T C -2.776 171.903 174.700 -0.035 0.000 1.007 7 T CA -1.830 60.293 62.100 0.038 0.000 1.009 7 T CB 1.804 70.736 68.868 0.106 0.000 0.983 7 T HN 0.080 nan 8.240 nan 0.000 0.455 8 P HA 0.206 nan 4.420 nan 0.000 0.271 8 P C -0.546 176.654 177.300 -0.168 0.000 1.216 8 P CA -0.733 62.236 63.100 -0.218 0.000 0.776 8 P CB 0.438 31.896 31.700 -0.404 0.000 0.881 9 L N 4.405 125.599 121.223 -0.049 0.000 2.380 9 L HA 0.106 4.447 4.340 0.003 0.000 0.273 9 L C -0.312 176.566 176.870 0.014 0.000 1.138 9 L CA -0.173 54.672 54.840 0.008 0.000 0.832 9 L CB 0.620 42.710 42.059 0.051 0.000 1.124 9 L HN 0.100 nan 8.230 nan 0.000 0.454 10 V N 5.085 125.034 119.914 0.059 0.000 2.455 10 V HA 0.231 4.353 4.120 0.003 0.000 0.273 10 V C 0.271 176.435 176.094 0.117 0.000 1.045 10 V CA -0.479 61.898 62.300 0.129 0.000 0.976 10 V CB 0.744 32.656 31.823 0.148 0.000 0.993 10 V HN 0.783 nan 8.190 nan 0.000 0.475 11 E N 4.684 125.002 120.200 0.198 0.000 2.145 11 E HA 0.483 4.835 4.350 0.003 0.000 0.270 11 E C -1.722 174.969 176.600 0.151 0.000 0.906 11 E CA -0.868 55.660 56.400 0.214 0.000 0.761 11 E CB 1.466 31.420 29.700 0.424 0.000 1.116 11 E HN 0.484 nan 8.360 nan 0.000 0.408 12 L N 4.776 126.033 121.223 0.056 0.000 2.294 12 L HA 0.298 4.640 4.340 0.003 0.000 0.283 12 L C 0.111 176.824 176.870 -0.261 0.000 1.015 12 L CA -0.399 54.374 54.840 -0.111 0.000 0.831 12 L CB 1.090 43.072 42.059 -0.128 0.000 1.217 12 L HN 0.560 nan 8.230 nan 0.000 0.420 13 D N 1.170 121.363 120.400 -0.345 0.000 2.411 13 D HA 0.653 5.294 4.640 0.003 0.000 0.251 13 D C 0.243 176.291 176.300 -0.420 0.000 1.201 13 D CA 0.202 53.929 54.000 -0.453 0.000 0.996 13 D CB 1.888 42.590 40.800 -0.164 0.000 1.101 13 D HN 0.562 nan 8.370 nan 0.000 0.504 14 G N -0.076 108.467 108.800 -0.428 0.000 3.137 14 G HA2 0.353 4.315 3.960 0.003 0.000 0.196 14 G HA3 0.353 4.315 3.960 0.003 0.000 0.196 14 G C -1.152 173.605 174.900 -0.237 0.000 1.135 14 G CA -0.359 44.547 45.100 -0.323 0.000 0.803 14 G HN 0.466 nan 8.290 nan 0.000 0.619 15 D N -0.232 120.030 120.400 -0.230 0.000 2.490 15 D HA 0.450 5.091 4.640 0.003 0.000 0.232 15 D C 0.103 176.219 176.300 -0.308 0.000 1.053 15 D CA -0.156 53.703 54.000 -0.235 0.000 0.914 15 D CB 2.531 43.197 40.800 -0.225 0.000 1.431 15 D HN 0.601 nan 8.370 nan 0.000 0.483 16 E N -0.550 119.331 120.200 -0.532 0.000 3.229 16 E HA -0.334 4.017 4.350 0.003 0.000 0.354 16 E C 0.884 177.105 176.600 -0.632 0.000 1.487 16 E CA 0.957 56.706 56.400 -1.086 0.000 1.617 16 E CB -0.795 28.497 29.700 -0.679 0.000 1.768 16 E HN 0.321 nan 8.360 nan 0.000 0.497 17 M N 1.025 120.459 119.600 -0.277 0.000 2.236 17 M HA -0.043 4.439 4.480 0.003 0.000 0.266 17 M C 2.345 178.643 176.300 -0.005 0.000 1.070 17 M CA 2.702 57.985 55.300 -0.029 0.000 1.137 17 M CB -0.534 32.104 32.600 0.064 0.000 1.378 17 M HN 0.582 nan 8.290 nan 0.000 0.426 18 T N -2.340 112.208 114.554 -0.009 0.000 2.951 18 T HA -0.108 4.243 4.350 0.003 0.000 0.268 18 T C 1.984 176.725 174.700 0.069 0.000 1.073 18 T CA 1.219 63.367 62.100 0.081 0.000 1.134 18 T CB -0.487 68.427 68.868 0.077 0.000 0.884 18 T HN 0.479 nan 8.240 nan 0.000 0.479 19 R N 0.823 121.297 120.500 -0.043 0.000 2.090 19 R HA 0.027 4.368 4.340 0.003 0.000 0.228 19 R C 2.167 178.530 176.300 0.105 0.000 1.110 19 R CA 0.857 56.947 56.100 -0.016 0.000 0.973 19 R CB -0.476 29.770 30.300 -0.090 0.000 0.869 19 R HN 0.324 nan 8.270 nan 0.000 0.440 20 V N 1.603 121.549 119.914 0.054 0.000 2.295 20 V HA -0.254 3.867 4.120 0.003 0.000 0.246 20 V C 2.350 178.519 176.094 0.125 0.000 1.049 20 V CA 1.693 64.025 62.300 0.054 0.000 1.024 20 V CB -0.359 31.366 31.823 -0.163 0.000 0.648 20 V HN 0.345 nan 8.190 nan 0.000 0.447 21 L N -1.572 119.747 121.223 0.161 0.000 2.109 21 L HA -0.164 4.177 4.340 0.003 0.000 0.207 21 L C 2.404 179.452 176.870 0.298 0.000 1.086 21 L CA 1.529 56.496 54.840 0.213 0.000 0.760 21 L CB -0.576 41.623 42.059 0.234 0.000 0.910 21 L HN 0.510 nan 8.230 nan 0.000 0.437 22 W N 3.032 124.411 121.300 0.132 0.000 2.302 22 W HA -0.208 4.453 4.660 0.002 0.000 0.320 22 W C -0.486 176.091 176.519 0.097 0.000 1.241 22 W CA 2.008 59.462 57.345 0.181 0.000 1.264 22 W CB -1.262 28.336 29.460 0.230 0.000 1.154 22 W HN 0.131 nan 8.180 nan 0.000 0.483 23 P HA -0.174 nan 4.420 nan 0.000 0.220 23 P C 1.770 179.069 177.300 -0.001 0.000 1.148 23 P CA 1.646 64.795 63.100 0.081 0.000 0.803 23 P CB -0.457 31.312 31.700 0.115 0.000 0.782 24 L N -1.263 119.987 121.223 0.045 0.000 2.056 24 L HA -0.103 4.238 4.340 0.003 0.000 0.207 24 L C 2.697 179.547 176.870 -0.034 0.000 1.078 24 L CA 1.149 56.003 54.840 0.023 0.000 0.749 24 L CB -0.900 41.204 42.059 0.075 0.000 0.901 24 L HN -0.141 nan 8.230 nan 0.000 0.433 25 I N 0.081 120.613 120.570 -0.063 0.000 2.127 25 I HA -0.309 3.863 4.170 0.003 0.000 0.241 25 I C 2.614 178.536 176.117 -0.325 0.000 1.075 25 I CA 1.537 62.738 61.300 -0.164 0.000 1.334 25 I CB -0.295 37.585 38.000 -0.200 0.000 1.040 25 I HN 0.200 nan 8.210 nan 0.000 0.405 26 K N 0.457 120.570 120.400 -0.477 0.000 2.002 26 K HA -0.198 4.124 4.320 0.003 0.000 0.209 26 K C 1.788 178.212 176.600 -0.292 0.000 1.048 26 K CA 1.813 57.782 56.287 -0.529 0.000 0.930 26 K CB -0.350 31.811 32.500 -0.565 0.000 0.714 26 K HN 0.251 nan 8.250 nan 0.000 0.438 27 D N 0.696 120.980 120.400 -0.193 0.000 2.117 27 D HA -0.111 4.531 4.640 0.003 0.000 0.197 27 D C 1.785 178.018 176.300 -0.111 0.000 0.987 27 D CA 1.201 55.120 54.000 -0.134 0.000 0.829 27 D CB 0.062 40.812 40.800 -0.083 0.000 0.961 27 D HN 0.065 nan 8.370 nan 0.000 0.460 28 K N -0.271 120.087 120.400 -0.070 0.000 2.314 28 K HA 0.176 4.497 4.320 0.003 0.000 0.198 28 K C 1.894 178.539 176.600 0.076 0.000 1.045 28 K CA 0.238 56.517 56.287 -0.014 0.000 0.988 28 K CB 0.686 33.189 32.500 0.005 0.000 0.783 28 K HN 0.242 nan 8.250 nan 0.000 0.484 29 L N -0.560 120.697 121.223 0.056 0.000 2.685 29 L HA 0.184 4.525 4.340 0.003 0.000 0.235 29 L C 1.833 178.912 176.870 0.349 0.000 1.070 29 L CA 0.202 55.168 54.840 0.209 0.000 0.888 29 L CB 0.137 42.240 42.059 0.074 0.000 1.203 29 L HN -0.047 nan 8.230 nan 0.000 0.499 30 L N -1.070 120.176 121.223 0.039 0.000 2.541 30 L HA 0.109 4.450 4.340 0.003 0.000 0.187 30 L C 2.175 178.925 176.870 -0.199 0.000 1.098 30 L CA 0.207 54.965 54.840 -0.137 0.000 0.846 30 L CB -0.223 41.610 42.059 -0.376 0.000 1.151 30 L HN 0.066 nan 8.230 nan 0.000 0.492 31 L N 0.746 121.825 121.223 -0.240 0.000 2.079 31 L HA -0.141 4.200 4.340 0.003 0.000 0.210 31 L C -0.406 176.268 176.870 -0.326 0.000 1.081 31 L CA 1.369 56.056 54.840 -0.255 0.000 0.752 31 L CB -1.521 40.405 42.059 -0.222 0.000 0.896 31 L HN 0.218 nan 8.230 nan 0.000 0.433 32 P HA -0.140 nan 4.420 nan 0.000 0.225 32 P C 0.822 177.543 177.300 -0.965 0.000 1.148 32 P CA 1.495 64.094 63.100 -0.834 0.000 0.779 32 P CB 0.062 30.994 31.700 -1.281 0.000 0.780 33 F N -2.537 117.315 119.950 -0.163 0.000 2.711 33 F HA 0.321 4.849 4.527 0.003 0.000 0.296 33 F C 1.043 176.662 175.800 -0.301 0.000 1.096 33 F CA -0.214 57.669 58.000 -0.195 0.000 1.280 33 F CB 0.149 39.060 39.000 -0.149 0.000 1.060 33 F HN -0.307 nan 8.300 nan 0.000 0.608 34 I N 0.467 120.897 120.570 -0.234 0.000 2.545 34 I HA 0.244 4.416 4.170 0.003 0.000 0.292 34 I C -0.887 175.120 176.117 -0.183 0.000 1.040 34 I CA -0.840 60.313 61.300 -0.246 0.000 1.068 34 I CB 1.835 39.623 38.000 -0.353 0.000 1.251 34 I HN -0.208 nan 8.210 nan 0.000 0.424 35 D N 6.175 126.496 120.400 -0.132 0.000 2.470 35 D HA 0.169 4.810 4.640 0.003 0.000 0.226 35 D C -0.338 175.905 176.300 -0.095 0.000 1.196 35 D CA -0.206 53.729 54.000 -0.108 0.000 0.979 35 D CB 0.834 41.587 40.800 -0.079 0.000 1.059 35 D HN 0.157 nan 8.370 nan 0.000 0.515 36 L N 2.650 123.808 121.223 -0.109 0.000 2.433 36 L HA 0.050 4.392 4.340 0.003 0.000 0.275 36 L C 0.128 176.974 176.870 -0.040 0.000 1.128 36 L CA 0.243 55.033 54.840 -0.082 0.000 0.875 36 L CB 0.446 42.432 42.059 -0.121 0.000 1.171 36 L HN 0.144 nan 8.230 nan 0.000 0.463 37 Q N 4.186 123.975 119.800 -0.019 0.000 2.340 37 Q HA 0.466 4.807 4.340 0.003 0.000 0.259 37 Q C -0.317 175.689 176.000 0.010 0.000 0.964 37 Q CA -0.410 55.383 55.803 -0.018 0.000 0.900 37 Q CB 1.347 30.063 28.738 -0.036 0.000 1.228 37 Q HN 0.751 nan 8.270 nan 0.000 0.449 38 T N -0.739 113.834 114.554 0.032 0.000 2.906 38 T HA 0.400 4.751 4.350 0.003 0.000 0.295 38 T C -0.594 174.126 174.700 0.034 0.000 1.075 38 T CA -1.003 61.137 62.100 0.067 0.000 1.005 38 T CB 1.935 70.934 68.868 0.218 0.000 1.136 38 T HN 0.298 nan 8.240 nan 0.000 0.498 39 E N 2.016 122.235 120.200 0.031 0.000 2.092 39 E HA 0.208 4.559 4.350 0.003 0.000 0.271 39 E C -1.504 175.151 176.600 0.091 0.000 0.919 39 E CA -0.412 56.014 56.400 0.043 0.000 0.760 39 E CB 1.352 31.119 29.700 0.112 0.000 1.106 39 E HN 0.704 nan 8.360 nan 0.000 0.408 40 Y N 3.276 123.475 120.300 -0.169 0.000 2.313 40 Y HA 0.240 4.791 4.550 0.002 0.000 0.332 40 Y C -1.300 174.331 175.900 -0.447 0.000 1.071 40 Y CA -0.526 57.505 58.100 -0.116 0.000 1.169 40 Y CB 0.564 39.001 38.460 -0.039 0.000 1.192 40 Y HN 0.339 nan 8.280 nan 0.000 0.487 41 Y N 4.363 124.327 120.300 -0.560 0.000 2.338 41 Y HA 0.220 4.772 4.550 0.003 0.000 0.333 41 Y C -0.632 174.797 175.900 -0.784 0.000 0.968 41 Y CA -1.291 56.513 58.100 -0.495 0.000 1.123 41 Y CB 1.282 39.591 38.460 -0.252 0.000 1.165 41 Y HN 0.558 nan 8.280 nan 0.000 0.452 42 D N 3.623 123.726 120.400 -0.494 0.000 2.365 42 D HA 0.195 4.836 4.640 0.003 0.000 0.237 42 D C -0.471 175.716 176.300 -0.189 0.000 1.190 42 D CA -0.035 53.756 54.000 -0.349 0.000 0.867 42 D CB 0.947 41.720 40.800 -0.044 0.000 1.050 42 D HN 0.422 nan 8.370 nan 0.000 0.491 43 L N 3.652 124.747 121.223 -0.212 0.000 2.848 43 L HA 0.379 4.720 4.340 0.003 0.000 0.240 43 L C 1.272 178.030 176.870 -0.187 0.000 1.232 43 L CA -0.266 54.460 54.840 -0.189 0.000 1.031 43 L CB 0.331 42.275 42.059 -0.193 0.000 1.338 43 L HN 0.438 nan 8.230 nan 0.000 0.509 44 G N -0.766 107.939 108.800 -0.159 0.000 2.491 44 G HA2 0.142 4.103 3.960 0.003 0.000 0.242 44 G HA3 0.142 4.103 3.960 0.003 0.000 0.242 44 G C 1.139 175.943 174.900 -0.160 0.000 1.266 44 G CA -0.346 44.668 45.100 -0.144 0.000 0.844 44 G HN 0.180 nan 8.290 nan 0.000 0.571 45 I N 0.607 121.052 120.570 -0.208 0.000 2.335 45 I HA -0.135 4.037 4.170 0.003 0.000 0.251 45 I C 2.351 178.376 176.117 -0.154 0.000 1.129 45 I CA 1.586 62.744 61.300 -0.237 0.000 1.402 45 I CB -0.181 37.556 38.000 -0.440 0.000 1.069 45 I HN 0.751 nan 8.210 nan 0.000 0.424 46 E N -0.421 119.724 120.200 -0.092 0.000 2.107 46 E HA -0.239 4.113 4.350 0.003 0.000 0.191 46 E C 1.952 178.538 176.600 -0.024 0.000 0.982 46 E CA 1.034 57.439 56.400 0.008 0.000 0.809 46 E CB -0.077 29.674 29.700 0.086 0.000 0.756 46 E HN 0.435 nan 8.360 nan 0.000 0.459 47 E N 1.086 121.253 120.200 -0.055 0.000 2.208 47 E HA -0.095 4.256 4.350 0.003 0.000 0.193 47 E C 1.783 178.292 176.600 -0.153 0.000 0.988 47 E CA 0.902 57.260 56.400 -0.070 0.000 0.828 47 E CB 0.144 29.814 29.700 -0.049 0.000 0.763 47 E HN 0.062 nan 8.360 nan 0.000 0.478 48 R N -0.161 120.201 120.500 -0.230 0.000 2.093 48 R HA -0.055 4.287 4.340 0.003 0.000 0.224 48 R C 1.825 177.750 176.300 -0.626 0.000 1.101 48 R CA 1.373 57.224 56.100 -0.416 0.000 0.979 48 R CB -0.213 29.818 30.300 -0.447 0.000 0.877 48 R HN 0.198 nan 8.270 nan 0.000 0.441 49 D N 0.442 120.618 120.400 -0.373 0.000 2.117 49 D HA -0.156 4.486 4.640 0.003 0.000 0.197 49 D C 1.960 178.247 176.300 -0.022 0.000 0.987 49 D CA 1.118 55.080 54.000 -0.064 0.000 0.829 49 D CB 0.123 41.067 40.800 0.241 0.000 0.961 49 D HN -0.012 nan 8.370 nan 0.000 0.460 50 R N -0.781 119.696 120.500 -0.038 0.000 2.120 50 R HA -0.080 4.261 4.340 0.003 0.000 0.234 50 R C 1.318 177.594 176.300 -0.040 0.000 1.123 50 R CA 1.702 57.799 56.100 -0.005 0.000 0.975 50 R CB -0.178 30.124 30.300 0.003 0.000 0.866 50 R HN 0.315 nan 8.270 nan 0.000 0.446 51 T N -2.051 112.432 114.554 -0.119 0.000 3.186 51 T HA 0.144 4.496 4.350 0.003 0.000 0.257 51 T C 0.038 174.622 174.700 -0.194 0.000 1.029 51 T CA -0.362 61.665 62.100 -0.121 0.000 0.916 51 T CB 0.029 68.828 68.868 -0.115 0.000 1.041 51 T HN 0.217 nan 8.240 nan 0.000 0.562 52 N N 2.267 120.799 118.700 -0.280 0.000 2.727 52 N HA -0.201 4.540 4.740 0.003 0.000 0.249 52 N C 0.137 175.262 175.510 -0.642 0.000 1.048 52 N CA 1.320 54.141 53.050 -0.381 0.000 0.714 52 N CB -1.542 36.957 38.487 0.019 0.000 0.959 52 N HN 0.692 nan 8.380 nan 0.000 0.544 53 D N -1.723 118.154 120.400 -0.873 0.000 3.028 53 D HA -0.233 4.408 4.640 0.003 0.000 0.207 53 D C 1.119 177.240 176.300 -0.299 0.000 1.100 53 D CA 1.897 55.530 54.000 -0.612 0.000 0.995 53 D CB -0.740 39.745 40.800 -0.526 0.000 1.108 53 D HN 0.598 nan 8.370 nan 0.000 0.421 54 Q N 0.155 119.820 119.800 -0.226 0.000 2.119 54 Q HA 0.044 4.385 4.340 0.003 0.000 0.201 54 Q C 2.063 177.993 176.000 -0.116 0.000 0.972 54 Q CA 1.552 57.277 55.803 -0.130 0.000 0.847 54 Q CB -0.401 28.286 28.738 -0.086 0.000 0.903 54 Q HN 0.583 nan 8.270 nan 0.000 0.433 55 I N 0.181 120.679 120.570 -0.120 0.000 2.315 55 I HA -0.278 3.893 4.170 0.003 0.000 0.251 55 I C 1.607 177.656 176.117 -0.114 0.000 1.125 55 I CA 1.818 63.078 61.300 -0.068 0.000 1.392 55 I CB -0.559 37.407 38.000 -0.056 0.000 1.065 55 I HN 0.246 nan 8.210 nan 0.000 0.424 56 T N 0.510 114.968 114.554 -0.160 0.000 2.788 56 T HA -0.130 4.221 4.350 0.003 0.000 0.268 56 T C 1.981 176.575 174.700 -0.177 0.000 1.044 56 T CA 2.004 64.001 62.100 -0.172 0.000 1.139 56 T CB -0.355 68.414 68.868 -0.164 0.000 0.867 56 T HN 0.336 nan 8.240 nan 0.000 0.454 57 I N 1.348 121.828 120.570 -0.149 0.000 2.202 57 I HA -0.149 4.023 4.170 0.003 0.000 0.242 57 I C 2.333 178.344 176.117 -0.176 0.000 1.091 57 I CA 1.094 62.310 61.300 -0.139 0.000 1.368 57 I CB -0.388 37.553 38.000 -0.098 0.000 1.058 57 I HN 0.096 nan 8.210 nan 0.000 0.410 58 D N 1.428 121.731 120.400 -0.162 0.000 2.126 58 D HA -0.265 4.376 4.640 0.003 0.000 0.190 58 D C 2.232 178.212 176.300 -0.533 0.000 1.001 58 D CA 1.903 55.784 54.000 -0.199 0.000 0.841 58 D CB -0.494 40.303 40.800 -0.004 0.000 0.949 58 D HN 0.395 nan 8.370 nan 0.000 0.446 59 A N 1.096 123.484 122.820 -0.721 0.000 1.883 59 A HA -0.106 4.216 4.320 0.003 0.000 0.217 59 A C 2.372 179.637 177.584 -0.532 0.000 1.186 59 A CA 2.848 54.300 52.037 -0.976 0.000 0.624 59 A CB -0.954 17.691 19.000 -0.592 0.000 0.822 59 A HN 0.271 nan 8.150 nan 0.000 0.444 60 A N -0.483 122.131 122.820 -0.343 0.000 1.883 60 A HA -0.185 4.136 4.320 0.003 0.000 0.217 60 A C 1.931 179.354 177.584 -0.268 0.000 1.186 60 A CA 1.768 53.654 52.037 -0.252 0.000 0.624 60 A CB -0.496 18.393 19.000 -0.184 0.000 0.822 60 A HN 0.505 nan 8.150 nan 0.000 0.444 61 E N -0.119 119.928 120.200 -0.255 0.000 2.110 61 E HA -0.147 4.205 4.350 0.003 0.000 0.193 61 E C 2.284 178.750 176.600 -0.223 0.000 0.988 61 E CA 1.210 57.476 56.400 -0.223 0.000 0.804 61 E CB -0.519 29.084 29.700 -0.163 0.000 0.745 61 E HN 0.609 nan 8.360 nan 0.000 0.458 62 A N 1.047 123.723 122.820 -0.241 0.000 1.930 62 A HA -0.098 4.223 4.320 0.003 0.000 0.217 62 A C 2.293 179.860 177.584 -0.029 0.000 1.175 62 A CA 0.757 52.741 52.037 -0.087 0.000 0.627 62 A CB -0.520 18.466 19.000 -0.024 0.000 0.815 62 A HN 0.144 nan 8.150 nan 0.000 0.443 63 I N -0.412 120.075 120.570 -0.138 0.000 2.179 63 I HA -0.286 3.886 4.170 0.003 0.000 0.242 63 I C 2.394 178.352 176.117 -0.265 0.000 1.088 63 I CA 1.666 62.899 61.300 -0.113 0.000 1.357 63 I CB -0.271 37.646 38.000 -0.137 0.000 1.051 63 I HN 0.250 nan 8.210 nan 0.000 0.409 64 K N 0.658 120.754 120.400 -0.506 0.000 2.147 64 K HA -0.226 4.095 4.320 0.003 0.000 0.205 64 K C 2.159 178.555 176.600 -0.340 0.000 1.049 64 K CA 1.293 57.093 56.287 -0.811 0.000 0.936 64 K CB -0.125 31.979 32.500 -0.660 0.000 0.722 64 K HN 0.241 nan 8.250 nan 0.000 0.446 65 K N -0.008 120.241 120.400 -0.251 0.000 2.031 65 K HA -0.117 4.205 4.320 0.003 0.000 0.205 65 K C 1.633 178.082 176.600 -0.251 0.000 1.049 65 K CA 1.340 57.463 56.287 -0.273 0.000 0.939 65 K CB 0.026 32.274 32.500 -0.420 0.000 0.717 65 K HN 0.085 nan 8.250 nan 0.000 0.438 66 Y N -1.189 119.120 120.300 0.014 0.000 2.397 66 Y HA 0.174 4.725 4.550 0.002 0.000 0.292 66 Y C 1.820 177.779 175.900 0.098 0.000 1.115 66 Y CA 0.915 59.050 58.100 0.060 0.000 1.208 66 Y CB 0.727 39.227 38.460 0.066 0.000 1.046 66 Y HN 0.448 nan 8.280 nan 0.000 0.552 67 G N -0.920 108.024 108.800 0.239 0.000 2.481 67 G HA2 -0.189 3.773 3.960 0.003 0.000 0.200 67 G HA3 -0.189 3.773 3.960 0.003 0.000 0.200 67 G C -0.465 174.633 174.900 0.330 0.000 1.012 67 G CA -0.082 45.196 45.100 0.296 0.000 0.676 67 G HN 0.079 nan 8.290 nan 0.000 0.488 68 V N 0.963 121.044 119.914 0.279 0.000 2.686 68 V HA 0.827 4.948 4.120 0.003 0.000 0.306 68 V C 0.482 176.697 176.094 0.200 0.000 1.065 68 V CA -0.076 62.402 62.300 0.296 0.000 0.894 68 V CB 1.518 33.514 31.823 0.287 0.000 1.004 68 V HN 1.050 nan 8.190 nan 0.000 0.424 69 G N 1.659 110.573 108.800 0.190 0.000 2.498 69 G HA2 0.688 4.649 3.960 0.003 0.000 0.312 69 G HA3 0.688 4.649 3.960 0.003 0.000 0.312 69 G C -1.668 173.295 174.900 0.105 0.000 1.230 69 G CA -0.822 44.340 45.100 0.103 0.000 0.968 69 G HN 0.677 nan 8.290 nan 0.000 0.481 70 V N 0.510 120.419 119.914 -0.009 0.000 2.540 70 V HA 0.782 4.904 4.120 0.003 0.000 0.302 70 V C -0.681 175.416 176.094 0.004 0.000 1.035 70 V CA -0.930 61.327 62.300 -0.073 0.000 0.873 70 V CB 1.720 33.242 31.823 -0.502 0.000 0.992 70 V HN 0.753 nan 8.190 nan 0.000 0.428 71 K N 4.830 125.247 120.400 0.027 0.000 2.397 71 K HA 0.486 4.807 4.320 0.003 0.000 0.253 71 K C -0.778 175.699 176.600 -0.204 0.000 0.932 71 K CA -0.692 55.541 56.287 -0.091 0.000 0.795 71 K CB 1.561 33.999 32.500 -0.102 0.000 1.159 71 K HN 0.754 nan 8.250 nan 0.000 0.424 72 N N 1.472 119.820 118.700 -0.586 0.000 2.476 72 N HA 0.358 5.100 4.740 0.003 0.000 0.275 72 N C -1.195 174.079 175.510 -0.392 0.000 1.190 72 N CA -0.349 52.236 53.050 -0.774 0.000 0.977 72 N CB 1.471 39.072 38.487 -1.477 0.000 1.200 72 N HN 0.653 nan 8.380 nan 0.000 0.515 73 A N 0.545 123.195 122.820 -0.284 0.000 2.440 73 A HA 0.440 4.761 4.320 0.003 0.000 0.251 73 A C 0.107 177.574 177.584 -0.195 0.000 1.089 73 A CA -0.085 51.837 52.037 -0.192 0.000 0.779 73 A CB -0.486 18.445 19.000 -0.114 0.000 1.022 73 A HN 0.716 nan 8.150 nan 0.000 0.492 74 T N 0.171 114.629 114.554 -0.159 0.000 2.932 74 T HA 0.670 5.021 4.350 0.003 0.000 0.289 74 T C -0.171 174.460 174.700 -0.115 0.000 1.039 74 T CA -0.582 61.425 62.100 -0.155 0.000 1.024 74 T CB 0.925 69.702 68.868 -0.152 0.000 1.090 74 T HN 0.386 nan 8.240 nan 0.000 0.496 75 I N 2.016 122.512 120.570 -0.124 0.000 2.441 75 I HA 0.228 4.400 4.170 0.003 0.000 0.287 75 I C 0.415 176.497 176.117 -0.058 0.000 1.049 75 I CA -0.263 60.984 61.300 -0.088 0.000 1.381 75 I CB 1.064 38.989 38.000 -0.125 0.000 1.409 75 I HN 0.687 nan 8.210 nan 0.000 0.523 76 T N 7.935 122.474 114.554 -0.024 0.000 2.738 76 T HA 0.300 4.651 4.350 0.003 0.000 0.298 76 T C -2.335 172.373 174.700 0.013 0.000 0.962 76 T CA -1.217 60.883 62.100 -0.001 0.000 0.972 76 T CB 0.587 69.454 68.868 -0.002 0.000 0.928 76 T HN 0.333 nan 8.240 nan 0.000 0.474 77 P HA 0.239 nan 4.420 nan 0.000 0.282 77 P C -0.466 176.840 177.300 0.010 0.000 1.262 77 P CA -0.579 62.542 63.100 0.036 0.000 0.773 77 P CB 0.655 32.393 31.700 0.063 0.000 0.879 78 N N 1.961 120.669 118.700 0.014 0.000 2.681 78 N HA 0.129 4.870 4.740 0.003 0.000 0.311 78 N C 1.055 176.566 175.510 0.002 0.000 1.303 78 N CA -0.568 52.480 53.050 -0.004 0.000 0.926 78 N CB 0.015 38.503 38.487 0.002 0.000 1.136 78 N HN 0.261 nan 8.380 nan 0.000 0.592 79 Q N -0.874 118.922 119.800 -0.007 0.000 2.135 79 Q HA -0.141 4.201 4.340 0.003 0.000 0.204 79 Q C 0.452 176.466 176.000 0.022 0.000 0.981 79 Q CA 1.642 57.443 55.803 -0.003 0.000 0.856 79 Q CB -0.232 28.499 28.738 -0.011 0.000 0.902 79 Q HN 0.576 nan 8.270 nan 0.000 0.425 80 D N 0.141 120.563 120.400 0.037 0.000 2.117 80 D HA -0.130 4.512 4.640 0.003 0.000 0.197 80 D C 1.947 178.307 176.300 0.101 0.000 0.987 80 D CA 0.924 54.961 54.000 0.061 0.000 0.829 80 D CB -0.082 40.759 40.800 0.068 0.000 0.961 80 D HN 0.123 nan 8.370 nan 0.000 0.460 81 R N 0.602 121.172 120.500 0.117 0.000 2.092 81 R HA -0.022 4.319 4.340 0.003 0.000 0.231 81 R C 2.473 178.895 176.300 0.203 0.000 1.119 81 R CA 0.306 56.522 56.100 0.194 0.000 0.970 81 R CB -1.034 29.354 30.300 0.148 0.000 0.864 81 R HN 0.174 nan 8.270 nan 0.000 0.440 82 V N 1.620 121.597 119.914 0.106 0.000 2.332 82 V HA -0.276 3.846 4.120 0.003 0.000 0.248 82 V C 2.515 178.663 176.094 0.091 0.000 1.055 82 V CA 2.231 64.576 62.300 0.076 0.000 1.038 82 V CB -0.537 31.282 31.823 -0.007 0.000 0.651 82 V HN 0.421 nan 8.190 nan 0.000 0.450 83 E N 0.458 120.701 120.200 0.072 0.000 2.028 83 E HA -0.289 4.063 4.350 0.003 0.000 0.191 83 E C 2.284 178.923 176.600 0.064 0.000 0.988 83 E CA 1.649 58.081 56.400 0.054 0.000 0.799 83 E CB -0.320 29.400 29.700 0.034 0.000 0.755 83 E HN 0.692 nan 8.360 nan 0.000 0.447 84 E N -0.953 119.301 120.200 0.091 0.000 2.097 84 E HA -0.237 4.115 4.350 0.003 0.000 0.196 84 E C 1.342 177.910 176.600 -0.053 0.000 1.000 84 E CA 1.463 57.881 56.400 0.029 0.000 0.804 84 E CB -0.102 29.655 29.700 0.095 0.000 0.740 84 E HN 0.471 nan 8.360 nan 0.000 0.454 85 Y N -1.293 119.055 120.300 0.080 0.000 2.458 85 Y HA 0.274 4.826 4.550 0.003 0.000 0.254 85 Y C 1.208 177.155 175.900 0.079 0.000 1.120 85 Y CA 0.489 58.643 58.100 0.090 0.000 1.282 85 Y CB 1.544 40.069 38.460 0.109 0.000 1.109 85 Y HN 0.216 nan 8.280 nan 0.000 0.526 86 G N 1.134 110.038 108.800 0.174 0.000 2.204 86 G HA2 -0.255 3.706 3.960 0.003 0.000 0.244 86 G HA3 -0.255 3.706 3.960 0.003 0.000 0.244 86 G C -0.123 174.858 174.900 0.135 0.000 1.062 86 G CA -0.113 45.060 45.100 0.121 0.000 0.798 86 G HN 0.207 nan 8.290 nan 0.000 0.496 87 L N -0.997 120.310 121.223 0.139 0.000 2.464 87 L HA 0.343 4.684 4.340 0.003 0.000 0.264 87 L C 1.945 178.831 176.870 0.027 0.000 1.199 87 L CA -0.294 54.623 54.840 0.129 0.000 0.818 87 L CB 0.436 42.566 42.059 0.119 0.000 1.102 87 L HN 0.115 nan 8.230 nan 0.000 0.473 88 K N 0.388 120.801 120.400 0.023 0.000 2.217 88 K HA -0.038 4.284 4.320 0.003 0.000 0.202 88 K C 0.177 176.585 176.600 -0.319 0.000 1.051 88 K CA 0.842 57.080 56.287 -0.081 0.000 0.952 88 K CB 0.159 32.688 32.500 0.048 0.000 0.736 88 K HN 0.697 nan 8.250 nan 0.000 0.453 89 E N -0.723 119.109 120.200 -0.612 0.000 2.429 89 E HA 0.060 4.412 4.350 0.003 0.000 0.277 89 E C -1.489 174.663 176.600 -0.747 0.000 1.130 89 E CA -0.761 55.235 56.400 -0.674 0.000 0.875 89 E CB 0.473 29.718 29.700 -0.757 0.000 1.443 89 E HN -0.129 nan 8.360 nan 0.000 0.444 90 Q N 1.175 120.696 119.800 -0.466 0.000 2.553 90 Q HA 0.199 4.541 4.340 0.003 0.000 0.221 90 Q C -1.065 174.803 176.000 -0.220 0.000 1.219 90 Q CA -0.278 55.363 55.803 -0.269 0.000 0.955 90 Q CB -0.019 28.631 28.738 -0.147 0.000 1.399 90 Q HN 0.253 nan 8.270 nan 0.000 0.551 91 W N 2.270 123.547 121.300 -0.037 0.000 2.187 91 W HA -0.002 4.660 4.660 0.002 0.000 0.348 91 W C 0.719 177.203 176.519 -0.057 0.000 1.282 91 W CA -0.367 56.950 57.345 -0.047 0.000 1.271 91 W CB 0.436 29.864 29.460 -0.053 0.000 1.170 91 W HN 0.247 nan 8.180 nan 0.000 0.583 92 K N 1.512 122.048 120.400 0.226 0.000 2.258 92 K HA 0.118 4.439 4.320 0.003 0.000 0.264 92 K C 0.433 177.070 176.600 0.061 0.000 1.007 92 K CA -0.568 55.770 56.287 0.084 0.000 0.941 92 K CB 0.826 33.356 32.500 0.050 0.000 0.966 92 K HN 0.369 nan 8.250 nan 0.000 0.480 93 S N 2.992 118.701 115.700 0.015 0.000 2.737 93 S HA -0.007 4.465 4.470 0.003 0.000 0.315 93 S C -1.426 173.164 174.600 -0.018 0.000 1.236 93 S CA -1.171 57.032 58.200 0.005 0.000 1.093 93 S CB 0.256 63.475 63.200 0.032 0.000 0.832 93 S HN 0.371 nan 8.310 nan 0.000 0.507 94 P HA -0.071 nan 4.420 nan 0.000 0.220 94 P C 0.674 177.922 177.300 -0.086 0.000 1.148 94 P CA 1.231 64.282 63.100 -0.082 0.000 0.803 94 P CB -0.115 31.517 31.700 -0.114 0.000 0.782 95 N N 0.410 119.062 118.700 -0.079 0.000 2.058 95 N HA -0.116 4.626 4.740 0.003 0.000 0.191 95 N C 2.027 177.473 175.510 -0.107 0.000 1.037 95 N CA 1.309 54.299 53.050 -0.099 0.000 0.848 95 N CB -0.732 37.694 38.487 -0.101 0.000 1.021 95 N HN 0.022 nan 8.380 nan 0.000 0.422 96 A N 0.657 123.440 122.820 -0.061 0.000 1.892 96 A HA -0.203 4.119 4.320 0.003 0.000 0.218 96 A C 2.286 179.832 177.584 -0.062 0.000 1.188 96 A CA 2.103 54.113 52.037 -0.045 0.000 0.631 96 A CB -1.237 17.813 19.000 0.084 0.000 0.822 96 A HN 0.278 nan 8.150 nan 0.000 0.447 97 T N -0.307 114.216 114.554 -0.052 0.000 2.674 97 T HA -0.130 4.221 4.350 0.003 0.000 0.265 97 T C 1.907 176.568 174.700 -0.065 0.000 1.039 97 T CA 1.695 63.762 62.100 -0.055 0.000 1.150 97 T CB -0.597 68.235 68.868 -0.060 0.000 0.864 97 T HN 0.166 nan 8.240 nan 0.000 0.427 98 V N 1.600 121.464 119.914 -0.085 0.000 2.332 98 V HA -0.216 3.905 4.120 0.003 0.000 0.248 98 V C 2.573 178.633 176.094 -0.058 0.000 1.055 98 V CA 1.764 64.011 62.300 -0.088 0.000 1.038 98 V CB -0.631 31.128 31.823 -0.106 0.000 0.651 98 V HN 0.391 nan 8.190 nan 0.000 0.450 99 R N 0.119 120.577 120.500 -0.069 0.000 2.115 99 R HA 0.004 4.345 4.340 0.003 0.000 0.226 99 R C 2.388 178.713 176.300 0.041 0.000 1.100 99 R CA 1.216 57.287 56.100 -0.048 0.000 0.980 99 R CB -0.527 29.693 30.300 -0.134 0.000 0.875 99 R HN 0.533 nan 8.270 nan 0.000 0.445 100 A N 0.933 123.762 122.820 0.016 0.000 1.930 100 A HA -0.113 4.208 4.320 0.003 0.000 0.217 100 A C 2.059 179.757 177.584 0.190 0.000 1.175 100 A CA 1.191 53.291 52.037 0.105 0.000 0.627 100 A CB -0.302 18.690 19.000 -0.012 0.000 0.815 100 A HN 0.180 nan 8.150 nan 0.000 0.443 101 M N -0.847 118.799 119.600 0.077 0.000 2.419 101 M HA 0.094 4.576 4.480 0.003 0.000 0.264 101 M C 1.611 177.955 176.300 0.074 0.000 1.082 101 M CA 0.848 56.175 55.300 0.044 0.000 1.119 101 M CB -0.144 32.435 32.600 -0.035 0.000 1.398 101 M HN 0.341 nan 8.290 nan 0.000 0.453 102 L N -1.464 119.829 121.223 0.117 0.000 2.316 102 L HA 0.160 4.501 4.340 0.003 0.000 0.207 102 L C 0.368 177.407 176.870 0.282 0.000 1.070 102 L CA -0.190 54.787 54.840 0.228 0.000 0.820 102 L CB -0.196 41.971 42.059 0.179 0.000 0.992 102 L HN 0.197 nan 8.230 nan 0.000 0.466 103 D N -0.655 119.880 120.400 0.224 0.000 10.877 103 D HA 0.009 4.651 4.640 0.003 0.000 0.363 103 D C -0.033 176.312 176.300 0.075 0.000 3.090 103 D CA 1.434 55.538 54.000 0.175 0.000 2.557 103 D CB -0.218 40.661 40.800 0.132 0.000 1.149 103 D HN 0.488 nan 8.370 nan 0.000 0.960 104 G N -0.843 107.989 108.800 0.053 0.000 2.270 104 G HA2 0.428 4.390 3.960 0.003 0.000 0.268 104 G HA3 0.428 4.390 3.960 0.003 0.000 0.268 104 G C -1.117 173.791 174.900 0.012 0.000 1.312 104 G CA 0.267 45.363 45.100 -0.006 0.000 1.050 104 G HN 0.836 nan 8.290 nan 0.000 0.474 105 T N 0.104 114.611 114.554 -0.078 0.000 2.881 105 T HA 0.570 4.921 4.350 0.003 0.000 0.290 105 T C -0.281 174.169 174.700 -0.417 0.000 1.000 105 T CA -0.307 61.646 62.100 -0.245 0.000 0.978 105 T CB 1.863 70.571 68.868 -0.266 0.000 0.997 105 T HN 1.032 nan 8.240 nan 0.000 0.443 106 V N 4.120 123.776 119.914 -0.431 0.000 2.368 106 V HA 0.391 4.513 4.120 0.003 0.000 0.266 106 V C -0.565 175.237 176.094 -0.487 0.000 1.045 106 V CA -0.646 61.446 62.300 -0.347 0.000 0.899 106 V CB -0.460 31.223 31.823 -0.233 0.000 1.006 106 V HN 0.728 nan 8.190 nan 0.000 0.470 107 F N 4.626 124.520 119.950 -0.094 0.000 2.404 107 F HA 0.550 5.078 4.527 0.002 0.000 0.358 107 F C 0.902 176.653 175.800 -0.082 0.000 1.120 107 F CA -0.349 57.563 58.000 -0.147 0.000 1.144 107 F CB 0.719 39.586 39.000 -0.223 0.000 1.133 107 F HN 0.314 nan 8.300 nan 0.000 0.495 108 R N 3.286 123.815 120.500 0.048 0.000 2.409 108 R HA 0.456 4.797 4.340 0.003 0.000 0.313 108 R C -0.782 175.535 176.300 0.029 0.000 0.953 108 R CA -0.913 55.203 56.100 0.027 0.000 0.849 108 R CB 2.085 32.371 30.300 -0.024 0.000 1.171 108 R HN 0.538 nan 8.270 nan 0.000 0.458 109 K N 4.203 124.621 120.400 0.031 0.000 2.443 109 K HA 0.441 4.762 4.320 0.003 0.000 0.252 109 K C -2.633 173.922 176.600 -0.075 0.000 0.933 109 K CA -2.196 54.079 56.287 -0.020 0.000 0.792 109 K CB 2.123 34.645 32.500 0.037 0.000 1.185 109 K HN 0.206 nan 8.250 nan 0.000 0.425 110 P HA 0.079 nan 4.420 nan 0.000 0.269 110 P C -0.539 176.656 177.300 -0.173 0.000 1.209 110 P CA 0.070 63.047 63.100 -0.205 0.000 0.776 110 P CB 0.528 31.948 31.700 -0.466 0.000 0.876 111 I N 3.252 123.740 120.570 -0.136 0.000 2.291 111 I HA 0.230 4.401 4.170 0.003 0.000 0.290 111 I C 0.858 176.927 176.117 -0.080 0.000 1.050 111 I CA -0.180 61.022 61.300 -0.164 0.000 1.245 111 I CB 0.014 37.788 38.000 -0.378 0.000 1.405 111 I HN 0.133 nan 8.210 nan 0.000 0.478 112 M N 7.029 126.601 119.600 -0.046 0.000 2.233 112 M HA 0.445 4.927 4.480 0.003 0.000 0.355 112 M C -0.358 175.971 176.300 0.049 0.000 1.191 112 M CA -0.615 54.696 55.300 0.017 0.000 1.101 112 M CB 1.494 34.102 32.600 0.014 0.000 1.592 112 M HN 0.407 nan 8.290 nan 0.000 0.461 113 V N 0.432 120.388 119.914 0.071 0.000 2.864 113 V HA 0.544 4.665 4.120 0.003 0.000 0.314 113 V C 0.477 176.617 176.094 0.077 0.000 1.073 113 V CA -1.005 61.339 62.300 0.074 0.000 0.956 113 V CB 1.882 33.750 31.823 0.075 0.000 1.023 113 V HN 0.736 nan 8.190 nan 0.000 0.435 114 K N 2.126 122.567 120.400 0.068 0.000 2.365 114 K HA 0.000 4.322 4.320 0.003 0.000 0.199 114 K C 1.078 177.712 176.600 0.057 0.000 1.045 114 K CA 1.200 57.524 56.287 0.062 0.000 0.962 114 K CB -0.343 32.188 32.500 0.052 0.000 0.759 114 K HN 0.945 nan 8.250 nan 0.000 0.469 115 N N 0.305 119.038 118.700 0.055 0.000 2.251 115 N HA 0.064 4.806 4.740 0.003 0.000 0.217 115 N C -0.110 175.426 175.510 0.043 0.000 1.124 115 N CA -0.090 52.986 53.050 0.043 0.000 0.843 115 N CB 0.275 38.784 38.487 0.036 0.000 1.024 115 N HN 0.047 nan 8.380 nan 0.000 0.501 116 I N 1.077 121.682 120.570 0.058 0.000 2.478 116 I HA 0.258 4.430 4.170 0.003 0.000 0.287 116 I C -0.944 175.219 176.117 0.078 0.000 1.042 116 I CA -1.089 60.247 61.300 0.060 0.000 1.067 116 I CB 1.791 39.833 38.000 0.069 0.000 1.233 116 I HN -0.173 nan 8.210 nan 0.000 0.431 117 K N 6.109 126.542 120.400 0.055 0.000 2.110 117 K HA 0.692 5.013 4.320 0.003 0.000 0.263 117 K C -2.780 173.838 176.600 0.029 0.000 0.975 117 K CA -2.700 53.617 56.287 0.050 0.000 0.895 117 K CB -0.270 32.244 32.500 0.022 0.000 1.060 117 K HN 0.074 nan 8.250 nan 0.000 0.448 118 P HA 0.142 nan 4.420 nan 0.000 0.271 118 P C 0.105 177.311 177.300 -0.157 0.000 1.218 118 P CA -0.150 62.893 63.100 -0.094 0.000 0.780 118 P CB 0.707 32.284 31.700 -0.205 0.000 0.901 119 S N 0.293 115.882 115.700 -0.185 0.000 2.420 119 S HA -0.054 4.418 4.470 0.003 0.000 0.237 119 S C 0.845 175.232 174.600 -0.356 0.000 1.023 119 S CA 0.823 58.890 58.200 -0.222 0.000 0.991 119 S CB -0.246 62.838 63.200 -0.193 0.000 0.792 119 S HN 0.293 nan 8.310 nan 0.000 0.488 120 V N 2.514 122.064 119.914 -0.607 0.000 2.364 120 V HA 0.256 4.378 4.120 0.003 0.000 0.272 120 V C 1.125 176.896 176.094 -0.538 0.000 1.036 120 V CA -0.533 61.285 62.300 -0.803 0.000 0.880 120 V CB 1.280 32.070 31.823 -1.722 0.000 0.991 120 V HN 0.248 nan 8.190 nan 0.000 0.460 121 R N 2.461 122.766 120.500 -0.325 0.000 2.113 121 R HA -0.190 4.151 4.340 0.003 0.000 0.244 121 R C 2.203 178.444 176.300 -0.097 0.000 1.142 121 R CA 2.000 57.999 56.100 -0.168 0.000 0.953 121 R CB -0.317 29.910 30.300 -0.122 0.000 0.860 121 R HN 0.839 nan 8.270 nan 0.000 0.438 122 S N -0.866 114.782 115.700 -0.085 0.000 2.481 122 S HA -0.055 4.416 4.470 0.003 0.000 0.231 122 S C 0.079 174.788 174.600 0.181 0.000 0.996 122 S CA 0.092 58.320 58.200 0.048 0.000 0.942 122 S CB -0.053 63.194 63.200 0.077 0.000 0.768 122 S HN 0.228 nan 8.310 nan 0.000 0.520 123 W N 3.173 124.407 121.300 -0.111 0.000 2.529 123 W HA 0.435 5.095 4.660 0.001 0.000 0.319 123 W C 1.201 177.693 176.519 -0.046 0.000 1.362 123 W CA -1.295 55.972 57.345 -0.129 0.000 1.348 123 W CB -0.181 29.056 29.460 -0.372 0.000 1.403 123 W HN 0.401 nan 8.180 nan 0.000 0.519 124 Q N 1.890 121.819 119.800 0.214 0.000 2.471 124 Q HA 0.107 4.448 4.340 0.003 0.000 0.241 124 Q C 0.351 176.471 176.000 0.201 0.000 0.886 124 Q CA 0.464 56.370 55.803 0.172 0.000 0.953 124 Q CB 0.749 29.551 28.738 0.107 0.000 1.108 124 Q HN 0.291 nan 8.270 nan 0.000 0.575 125 K N 1.922 122.423 120.400 0.168 0.000 2.156 125 K HA 0.400 4.721 4.320 0.003 0.000 0.250 125 K C -2.606 174.078 176.600 0.140 0.000 0.955 125 K CA -2.105 54.249 56.287 0.111 0.000 0.855 125 K CB 1.222 33.738 32.500 0.026 0.000 1.101 125 K HN -0.120 nan 8.250 nan 0.000 0.434 126 P HA 0.088 nan 4.420 nan 0.000 0.268 126 P C -0.565 176.612 177.300 -0.205 0.000 1.205 126 P CA 0.266 63.190 63.100 -0.293 0.000 0.771 126 P CB 0.401 31.942 31.700 -0.265 0.000 0.858 127 I N 2.482 122.880 120.570 -0.288 0.000 2.362 127 I HA 0.227 4.399 4.170 0.003 0.000 0.289 127 I C -0.051 176.009 176.117 -0.094 0.000 0.994 127 I CA -0.969 60.228 61.300 -0.171 0.000 1.158 127 I CB 1.730 39.602 38.000 -0.213 0.000 1.315 127 I HN -0.019 nan 8.210 nan 0.000 0.451 128 V N 7.289 127.203 119.914 0.001 0.000 2.394 128 V HA 0.317 4.438 4.120 0.003 0.000 0.282 128 V C 0.098 176.257 176.094 0.109 0.000 1.031 128 V CA -0.712 61.619 62.300 0.051 0.000 0.881 128 V CB 1.750 33.625 31.823 0.088 0.000 0.982 128 V HN 0.365 nan 8.190 nan 0.000 0.451 129 V N 3.893 123.844 119.914 0.062 0.000 2.407 129 V HA 0.596 4.717 4.120 0.003 0.000 0.278 129 V C 0.839 176.911 176.094 -0.037 0.000 1.037 129 V CA -0.166 62.140 62.300 0.009 0.000 0.900 129 V CB 1.574 33.329 31.823 -0.114 0.000 0.983 129 V HN 0.987 nan 8.190 nan 0.000 0.459 130 G N 4.836 113.632 108.800 -0.006 0.000 2.655 130 G HA2 0.452 4.413 3.960 0.003 0.000 0.334 130 G HA3 0.452 4.413 3.960 0.003 0.000 0.334 130 G C -0.181 174.678 174.900 -0.069 0.000 1.099 130 G CA -0.587 44.414 45.100 -0.165 0.000 1.075 130 G HN 0.657 nan 8.290 nan 0.000 0.463 131 R N 2.366 122.717 120.500 -0.249 0.000 2.229 131 R HA 0.204 4.546 4.340 0.003 0.000 0.328 131 R C -0.429 175.676 176.300 -0.325 0.000 1.009 131 R CA -0.694 55.271 56.100 -0.226 0.000 0.864 131 R CB 0.367 30.524 30.300 -0.238 0.000 1.085 131 R HN 0.674 nan 8.270 nan 0.000 0.453 132 H N 3.289 121.919 119.070 -0.733 0.000 3.107 132 H HA 0.012 4.569 4.556 0.003 0.000 0.301 132 H C 0.367 175.441 175.328 -0.423 0.000 0.981 132 H CA 0.419 55.907 56.048 -0.933 0.000 1.443 132 H CB 1.141 30.088 29.762 -1.358 0.000 1.479 132 H HN 0.818 nan 8.280 nan 0.000 0.564 133 A N 5.409 128.054 122.820 -0.293 0.000 2.275 133 A HA -0.024 4.297 4.320 0.003 0.000 0.212 133 A C -0.095 177.305 177.584 -0.307 0.000 1.201 133 A CA 0.033 51.896 52.037 -0.291 0.000 0.843 133 A CB 0.053 18.947 19.000 -0.178 0.000 0.873 133 A HN 0.695 nan 8.150 nan 0.000 0.492 134 Y N -0.121 119.796 120.300 -0.639 0.000 2.352 134 Y HA 0.476 5.028 4.550 0.002 0.000 0.339 134 Y C 0.842 176.467 175.900 -0.458 0.000 0.992 134 Y CA 0.223 58.036 58.100 -0.478 0.000 1.100 134 Y CB 0.980 39.257 38.460 -0.304 0.000 1.192 134 Y HN 0.653 nan 8.280 nan 0.000 0.458 135 G N 4.322 112.659 108.800 -0.772 0.000 2.525 135 G HA2 -0.212 3.749 3.960 0.003 0.000 0.248 135 G HA3 -0.212 3.749 3.960 0.003 0.000 0.248 135 G C -0.248 174.618 174.900 -0.056 0.000 1.238 135 G CA -0.103 44.704 45.100 -0.487 0.000 0.926 135 G HN 0.940 nan 8.290 nan 0.000 0.574 136 D N -1.692 118.766 120.400 0.096 0.000 3.215 136 D HA -0.256 4.385 4.640 0.003 0.000 0.194 136 D C 1.314 177.765 176.300 0.251 0.000 1.369 136 D CA 2.519 56.678 54.000 0.264 0.000 1.068 136 D CB -1.361 39.636 40.800 0.329 0.000 0.604 136 D HN 1.504 nan 8.370 nan 0.000 0.683 137 F N -0.725 119.228 119.950 0.005 0.000 2.771 137 F HA 0.081 4.609 4.527 0.003 0.000 0.299 137 F C 1.905 177.596 175.800 -0.183 0.000 1.177 137 F CA -0.054 57.878 58.000 -0.114 0.000 1.450 137 F CB -0.349 38.518 39.000 -0.221 0.000 1.114 137 F HN 0.187 nan 8.300 nan 0.000 0.587 138 Y N 1.057 121.222 120.300 -0.224 0.000 2.578 138 Y HA 0.144 4.695 4.550 0.002 0.000 0.297 138 Y C 0.456 176.231 175.900 -0.208 0.000 1.176 138 Y CA 0.306 58.221 58.100 -0.310 0.000 1.315 138 Y CB -0.078 38.250 38.460 -0.220 0.000 1.031 138 Y HN -0.069 nan 8.280 nan 0.000 0.524 139 K N 1.331 121.719 120.400 -0.020 0.000 3.029 139 K HA 0.173 4.495 4.320 0.003 0.000 0.169 139 K C -1.157 175.457 176.600 0.023 0.000 1.090 139 K CA -0.258 56.026 56.287 -0.005 0.000 0.883 139 K CB -0.009 32.519 32.500 0.046 0.000 1.080 139 K HN 0.342 nan 8.250 nan 0.000 0.613 140 N N -0.295 118.380 118.700 -0.041 0.000 2.493 140 N HA 0.504 5.245 4.740 0.003 0.000 0.275 140 N C -0.665 174.835 175.510 -0.016 0.000 1.186 140 N CA -0.649 52.393 53.050 -0.013 0.000 0.978 140 N CB 1.257 39.720 38.487 -0.040 0.000 1.184 140 N HN 0.122 nan 8.380 nan 0.000 0.487 141 A N 0.455 123.276 122.820 0.000 0.000 2.342 141 A HA 0.627 4.948 4.320 0.003 0.000 0.323 141 A C -0.738 176.844 177.584 -0.003 0.000 1.125 141 A CA -0.642 51.392 52.037 -0.005 0.000 0.785 141 A CB 0.568 19.569 19.000 0.002 0.000 1.221 141 A HN 0.807 nan 8.150 nan 0.000 0.463 142 E N 0.853 121.050 120.200 -0.005 0.000 2.383 142 E HA 0.648 4.999 4.350 0.003 0.000 0.275 142 E C -1.628 174.984 176.600 0.020 0.000 0.918 142 E CA -0.470 55.931 56.400 0.002 0.000 0.764 142 E CB 2.624 32.316 29.700 -0.013 0.000 1.252 142 E HN 0.595 nan 8.360 nan 0.000 0.449 143 I N 2.218 122.813 120.570 0.041 0.000 2.534 143 I HA 0.224 4.395 4.170 0.003 0.000 0.288 143 I C -1.226 174.986 176.117 0.158 0.000 1.077 143 I CA -0.820 60.525 61.300 0.076 0.000 1.051 143 I CB 1.523 39.553 38.000 0.049 0.000 1.234 143 I HN 0.445 nan 8.210 nan 0.000 0.425 144 F N 7.042 126.979 119.950 -0.022 0.000 2.405 144 F HA 0.508 5.036 4.527 0.003 0.000 0.358 144 F C 0.433 176.222 175.800 -0.018 0.000 1.151 144 F CA -1.535 56.453 58.000 -0.020 0.000 1.161 144 F CB 0.546 39.533 39.000 -0.021 0.000 1.245 144 F HN 0.464 nan 8.300 nan 0.000 0.545 145 A N 6.030 128.953 122.820 0.171 0.000 2.922 145 A HA 0.226 4.548 4.320 0.003 0.000 0.298 145 A C 1.156 178.650 177.584 -0.150 0.000 1.588 145 A CA -0.282 51.747 52.037 -0.012 0.000 1.288 145 A CB -0.695 18.326 19.000 0.034 0.000 1.130 145 A HN 0.827 nan 8.150 nan 0.000 0.557 146 E N 1.397 121.358 120.200 -0.399 0.000 2.515 146 E HA -0.072 4.279 4.350 0.003 0.000 0.201 146 E C 1.136 177.606 176.600 -0.217 0.000 1.071 146 E CA 0.868 56.973 56.400 -0.492 0.000 0.880 146 E CB 0.155 29.476 29.700 -0.631 0.000 0.828 146 E HN 0.763 nan 8.360 nan 0.000 0.540 147 A N 0.211 122.952 122.820 -0.132 0.000 2.624 147 A HA 0.484 4.805 4.320 0.003 0.000 0.287 147 A C 0.803 178.360 177.584 -0.044 0.000 1.087 147 A CA 0.270 52.261 52.037 -0.077 0.000 0.964 147 A CB 0.290 19.247 19.000 -0.071 0.000 1.231 147 A HN 0.228 nan 8.150 nan 0.000 0.551 148 G N -0.559 108.221 108.800 -0.033 0.000 2.601 148 G HA2 0.379 4.341 3.960 0.003 0.000 0.252 148 G HA3 0.379 4.341 3.960 0.003 0.000 0.252 148 G C 0.892 175.785 174.900 -0.011 0.000 1.294 148 G CA 0.283 45.379 45.100 -0.008 0.000 0.912 148 G HN 2.547 nan 8.290 nan 0.000 0.574 149 G N -1.723 107.075 108.800 -0.005 0.000 2.357 149 G HA2 0.509 4.470 3.960 0.003 0.000 0.289 149 G HA3 0.509 4.470 3.960 0.003 0.000 0.289 149 G C -0.651 174.249 174.900 -0.000 0.000 1.302 149 G CA 0.444 45.541 45.100 -0.005 0.000 0.936 149 G HN 1.194 nan 8.290 nan 0.000 0.513 150 K N 0.451 120.851 120.400 -0.001 0.000 2.276 150 K HA 0.590 4.912 4.320 0.003 0.000 0.285 150 K C -0.325 176.277 176.600 0.004 0.000 1.062 150 K CA -0.467 55.821 56.287 0.002 0.000 0.918 150 K CB 0.173 32.674 32.500 0.001 0.000 1.055 150 K HN 0.405 nan 8.250 nan 0.000 0.477 151 L N 5.680 126.906 121.223 0.006 0.000 2.298 151 L HA 0.428 4.769 4.340 0.003 0.000 0.284 151 L C -0.088 176.786 176.870 0.008 0.000 1.013 151 L CA -0.612 54.232 54.840 0.007 0.000 0.824 151 L CB 1.163 43.227 42.059 0.008 0.000 1.221 151 L HN 0.736 nan 8.230 nan 0.000 0.418 152 E N 4.108 124.314 120.200 0.009 0.000 2.429 152 E HA 0.683 5.035 4.350 0.003 0.000 0.276 152 E C -1.109 175.499 176.600 0.015 0.000 0.953 152 E CA -1.047 55.360 56.400 0.012 0.000 0.787 152 E CB 2.807 32.514 29.700 0.012 0.000 1.307 152 E HN 0.541 nan 8.360 nan 0.000 0.458 153 I N -1.045 119.537 120.570 0.020 0.000 2.412 153 I HA 0.677 4.848 4.170 0.003 0.000 0.296 153 I C -0.900 175.233 176.117 0.028 0.000 0.987 153 I CA -1.240 60.076 61.300 0.027 0.000 1.180 153 I CB 1.783 39.806 38.000 0.039 0.000 1.340 153 I HN 0.238 nan 8.210 nan 0.000 0.455 154 V N 6.113 126.043 119.914 0.027 0.000 2.577 154 V HA 0.418 4.539 4.120 0.003 0.000 0.303 154 V C -0.144 175.966 176.094 0.026 0.000 1.042 154 V CA -0.634 61.681 62.300 0.023 0.000 0.872 154 V CB 1.981 33.814 31.823 0.016 0.000 0.998 154 V HN 0.609 nan 8.190 nan 0.000 0.423 155 V N 3.487 123.418 119.914 0.029 0.000 2.417 155 V HA 0.591 4.713 4.120 0.003 0.000 0.291 155 V C 0.240 176.347 176.094 0.021 0.000 1.024 155 V CA -0.284 62.032 62.300 0.028 0.000 0.861 155 V CB 1.917 33.763 31.823 0.039 0.000 0.985 155 V HN 0.942 nan 8.190 nan 0.000 0.436 156 T N 2.908 117.471 114.554 0.015 0.000 2.833 156 T HA 0.428 4.779 4.350 0.003 0.000 0.297 156 T C -0.273 174.434 174.700 0.011 0.000 1.015 156 T CA -0.814 61.293 62.100 0.012 0.000 0.963 156 T CB 0.673 69.546 68.868 0.009 0.000 0.955 156 T HN 0.878 nan 8.240 nan 0.000 0.449 157 D N 3.645 124.052 120.400 0.012 0.000 2.380 157 D HA 0.180 4.822 4.640 0.003 0.000 0.254 157 D C 1.147 177.452 176.300 0.008 0.000 1.288 157 D CA -0.373 53.634 54.000 0.012 0.000 1.008 157 D CB 0.657 41.465 40.800 0.013 0.000 1.099 157 D HN 0.474 nan 8.370 nan 0.000 0.537 158 K N -1.325 119.080 120.400 0.008 0.000 2.365 158 K HA 0.011 4.333 4.320 0.003 0.000 0.199 158 K C 0.919 177.522 176.600 0.005 0.000 1.045 158 K CA 0.388 56.678 56.287 0.006 0.000 0.962 158 K CB 0.015 32.518 32.500 0.006 0.000 0.759 158 K HN 0.289 nan 8.250 nan 0.000 0.469 159 N N -0.531 118.172 118.700 0.006 0.000 2.412 159 N HA 0.008 4.750 4.740 0.003 0.000 0.184 159 N C 0.840 176.353 175.510 0.005 0.000 1.101 159 N CA 0.984 54.037 53.050 0.005 0.000 0.881 159 N CB 1.128 39.618 38.487 0.005 0.000 0.969 159 N HN 0.335 nan 8.380 nan 0.000 0.459 160 G N 0.506 109.310 108.800 0.006 0.000 2.176 160 G HA2 -0.278 3.684 3.960 0.003 0.000 0.232 160 G HA3 -0.278 3.684 3.960 0.003 0.000 0.232 160 G C 0.156 175.060 174.900 0.007 0.000 0.986 160 G CA -0.170 44.933 45.100 0.005 0.000 0.643 160 G HN 0.348 nan 8.290 nan 0.000 0.522 161 K N 1.750 122.154 120.400 0.008 0.000 2.419 161 K HA 0.255 4.576 4.320 0.003 0.000 0.282 161 K C 0.753 177.360 176.600 0.011 0.000 1.056 161 K CA 0.533 56.825 56.287 0.009 0.000 1.035 161 K CB 0.031 32.537 32.500 0.010 0.000 0.921 161 K HN 0.686 nan 8.250 nan 0.000 0.472 162 E N 2.728 122.935 120.200 0.011 0.000 2.214 162 E HA 0.308 4.659 4.350 0.003 0.000 0.274 162 E C -1.165 175.444 176.600 0.015 0.000 0.977 162 E CA -0.826 55.582 56.400 0.013 0.000 0.827 162 E CB 1.586 31.293 29.700 0.011 0.000 1.130 162 E HN 0.280 nan 8.360 nan 0.000 0.394 163 T N 2.599 117.164 114.554 0.019 0.000 2.886 163 T HA 0.524 4.876 4.350 0.003 0.000 0.292 163 T C -0.651 174.063 174.700 0.024 0.000 1.012 163 T CA -0.945 61.168 62.100 0.022 0.000 0.982 163 T CB 1.159 70.043 68.868 0.027 0.000 1.018 163 T HN 0.433 nan 8.240 nan 0.000 0.451 164 R N 1.791 122.305 120.500 0.022 0.000 2.673 164 R HA 0.616 4.957 4.340 0.003 0.000 0.281 164 R C -1.129 175.185 176.300 0.023 0.000 0.991 164 R CA -1.129 54.984 56.100 0.022 0.000 0.896 164 R CB 2.074 32.383 30.300 0.016 0.000 1.201 164 R HN 0.427 nan 8.270 nan 0.000 0.457 165 Q N 1.022 120.837 119.800 0.025 0.000 2.359 165 Q HA 0.340 4.682 4.340 0.003 0.000 0.274 165 Q C -0.963 175.048 176.000 0.019 0.000 1.074 165 Q CA -0.589 55.228 55.803 0.024 0.000 0.810 165 Q CB 3.085 31.841 28.738 0.031 0.000 1.342 165 Q HN 0.529 nan 8.270 nan 0.000 0.427 166 T N 2.705 117.268 114.554 0.015 0.000 2.771 166 T HA 0.345 4.697 4.350 0.003 0.000 0.291 166 T C 1.632 176.338 174.700 0.010 0.000 0.954 166 T CA -0.137 61.970 62.100 0.011 0.000 1.045 166 T CB 0.443 69.317 68.868 0.009 0.000 0.917 166 T HN 0.420 nan 8.240 nan 0.000 0.484 167 I N 1.945 122.519 120.570 0.007 0.000 2.235 167 I HA 0.117 4.289 4.170 0.003 0.000 0.241 167 I C 0.708 176.825 176.117 0.001 0.000 1.085 167 I CA 0.966 62.268 61.300 0.003 0.000 1.378 167 I CB 0.097 38.096 38.000 -0.001 0.000 1.076 167 I HN 0.457 nan 8.210 nan 0.000 0.415 168 M N -0.789 118.812 119.600 0.003 0.000 2.694 168 M HA 0.287 4.768 4.480 0.003 0.000 0.276 168 M C -1.712 174.590 176.300 0.004 0.000 1.167 168 M CA -0.580 54.721 55.300 0.002 0.000 0.849 168 M CB 1.641 34.242 32.600 0.001 0.000 1.705 168 M HN 0.003 nan 8.290 nan 0.000 0.504 169 E N 1.978 122.180 120.200 0.003 0.000 2.185 169 E HA 0.720 5.071 4.350 0.003 0.000 0.261 169 E C -1.719 174.883 176.600 0.003 0.000 0.879 169 E CA -0.757 55.645 56.400 0.003 0.000 0.756 169 E CB 1.385 31.086 29.700 0.002 0.000 1.152 169 E HN 0.713 nan 8.360 nan 0.000 0.416 170 V N 1.066 120.983 119.914 0.004 0.000 3.102 170 V HA 0.603 4.724 4.120 0.003 0.000 0.312 170 V C -0.815 175.281 176.094 0.002 0.000 1.135 170 V CA -0.822 61.481 62.300 0.005 0.000 1.022 170 V CB 2.130 33.959 31.823 0.009 0.000 1.056 170 V HN 0.673 nan 8.190 nan 0.000 0.436 171 D N 1.232 121.633 120.400 0.002 0.000 3.010 171 D HA 0.414 5.055 4.640 0.003 0.000 0.347 171 D C -0.199 176.101 176.300 -0.000 0.000 1.340 171 D CA 0.081 54.080 54.000 -0.001 0.000 0.858 171 D CB 0.069 40.868 40.800 -0.003 0.000 1.111 171 D HN 0.936 nan 8.370 nan 0.000 0.482 172 E N -1.553 118.649 120.200 0.005 0.000 2.416 172 E HA 0.481 4.832 4.350 0.003 0.000 0.280 172 E C -2.907 173.706 176.600 0.023 0.000 1.055 172 E CA -2.255 54.151 56.400 0.011 0.000 0.825 172 E CB 0.508 30.218 29.700 0.016 0.000 1.312 172 E HN -0.186 nan 8.360 nan 0.000 0.452 173 P HA 0.179 nan 4.420 nan 0.000 0.262 173 P C -1.199 176.185 177.300 0.140 0.000 1.182 173 P CA 0.444 63.593 63.100 0.082 0.000 0.761 173 P CB 0.588 32.366 31.700 0.129 0.000 0.795 174 A N 3.557 126.479 122.820 0.170 0.000 2.569 174 A HA 0.835 5.157 4.320 0.003 0.000 0.290 174 A C -0.737 176.972 177.584 0.207 0.000 1.136 174 A CA -0.789 51.335 52.037 0.144 0.000 0.710 174 A CB 1.166 20.208 19.000 0.070 0.000 1.303 174 A HN 0.546 nan 8.150 nan 0.000 0.413 175 I N -1.383 119.250 120.570 0.104 0.000 2.603 175 I HA 0.866 5.037 4.170 0.003 0.000 0.300 175 I C -1.095 175.044 176.117 0.037 0.000 1.017 175 I CA -1.120 60.224 61.300 0.074 0.000 1.098 175 I CB 1.938 39.915 38.000 -0.038 0.000 1.279 175 I HN 0.250 nan 8.210 nan 0.000 0.437 176 V N 4.325 124.260 119.914 0.036 0.000 2.709 176 V HA 0.516 4.637 4.120 0.003 0.000 0.308 176 V C -0.550 175.545 176.094 0.002 0.000 1.062 176 V CA -0.449 61.860 62.300 0.015 0.000 0.901 176 V CB 1.647 33.484 31.823 0.023 0.000 1.003 176 V HN 0.903 nan 8.190 nan 0.000 0.425 177 Q N 1.726 121.518 119.800 -0.013 0.000 2.372 177 Q HA 0.748 5.090 4.340 0.003 0.000 0.273 177 Q C -0.689 175.302 176.000 -0.016 0.000 1.078 177 Q CA -0.550 55.243 55.803 -0.015 0.000 0.806 177 Q CB 2.542 31.264 28.738 -0.027 0.000 1.332 177 Q HN 0.989 nan 8.270 nan 0.000 0.435 178 G N 3.267 112.067 108.800 0.000 0.000 2.591 178 G HA2 0.667 4.629 3.960 0.003 0.000 0.306 178 G HA3 0.667 4.629 3.960 0.003 0.000 0.306 178 G C -0.862 174.062 174.900 0.039 0.000 1.334 178 G CA -0.655 44.451 45.100 0.010 0.000 0.981 178 G HN 0.716 nan 8.290 nan 0.000 0.491 179 I N -0.493 120.106 120.570 0.048 0.000 3.145 179 I HA 0.784 4.956 4.170 0.003 0.000 0.313 179 I C -0.936 175.362 176.117 0.303 0.000 1.122 179 I CA -1.211 60.171 61.300 0.137 0.000 0.987 179 I CB 2.859 40.904 38.000 0.075 0.000 1.236 179 I HN 0.701 nan 8.210 nan 0.000 0.453 180 H N 1.523 120.741 119.070 0.247 0.000 2.977 180 H HA 0.616 5.173 4.556 0.003 0.000 0.350 180 H C -2.053 173.488 175.328 0.355 0.000 1.238 180 H CA -0.755 55.494 56.048 0.335 0.000 1.124 180 H CB 2.249 32.128 29.762 0.195 0.000 1.866 180 H HN 0.819 nan 8.280 nan 0.000 0.550 181 N N -0.476 118.157 118.700 -0.111 0.000 2.853 181 N HA 0.263 5.004 4.740 0.003 0.000 0.258 181 N C -1.253 174.229 175.510 -0.047 0.000 1.444 181 N CA 0.012 52.928 53.050 -0.223 0.000 0.837 181 N CB 2.860 41.342 38.487 -0.008 0.000 1.489 181 N HN 0.890 nan 8.380 nan 0.000 0.529 182 T N -2.121 112.449 114.554 0.027 0.000 2.885 182 T HA 0.394 4.746 4.350 0.003 0.000 0.285 182 T C 1.496 176.126 174.700 -0.117 0.000 1.019 182 T CA -0.638 61.468 62.100 0.010 0.000 1.010 182 T CB 1.268 70.162 68.868 0.045 0.000 1.022 182 T HN 0.091 nan 8.240 nan 0.000 0.466 183 V N 1.954 121.792 119.914 -0.126 0.000 2.324 183 V HA -0.191 3.930 4.120 0.003 0.000 0.250 183 V C 3.045 179.005 176.094 -0.223 0.000 1.060 183 V CA 2.598 64.793 62.300 -0.175 0.000 1.042 183 V CB -1.497 30.253 31.823 -0.122 0.000 0.650 183 V HN 1.090 nan 8.190 nan 0.000 0.450 184 A N -1.021 121.667 122.820 -0.221 0.000 1.873 184 A HA -0.226 4.095 4.320 0.003 0.000 0.215 184 A C 2.548 179.804 177.584 -0.547 0.000 1.186 184 A CA 2.196 54.013 52.037 -0.367 0.000 0.616 184 A CB -0.805 18.043 19.000 -0.254 0.000 0.823 184 A HN 0.469 nan 8.150 nan 0.000 0.442 185 S N -0.440 115.075 115.700 -0.308 0.000 2.368 185 S HA -0.112 4.359 4.470 0.003 0.000 0.225 185 S C 1.878 176.412 174.600 -0.111 0.000 1.030 185 S CA 1.420 59.533 58.200 -0.145 0.000 0.999 185 S CB -0.530 62.600 63.200 -0.117 0.000 0.844 185 S HN 0.484 nan 8.310 nan 0.000 0.459 186 I N 1.139 121.586 120.570 -0.204 0.000 2.286 186 I HA -0.106 4.065 4.170 0.003 0.000 0.248 186 I C 2.621 178.576 176.117 -0.269 0.000 1.115 186 I CA 1.091 62.227 61.300 -0.274 0.000 1.392 186 I CB -0.814 36.898 38.000 -0.479 0.000 1.065 186 I HN 0.416 nan 8.210 nan 0.000 0.418 187 G N 0.232 108.837 108.800 -0.326 0.000 2.421 187 G HA2 -0.236 3.725 3.960 0.003 0.000 0.216 187 G HA3 -0.236 3.725 3.960 0.003 0.000 0.216 187 G C 1.473 176.193 174.900 -0.300 0.000 1.171 187 G CA 0.635 45.526 45.100 -0.348 0.000 0.775 187 G HN 0.345 nan 8.290 nan 0.000 0.543 188 H N -0.396 118.554 119.070 -0.200 0.000 2.353 188 H HA -0.064 4.493 4.556 0.002 0.000 0.300 188 H C 2.188 177.413 175.328 -0.172 0.000 1.090 188 H CA 1.095 57.032 56.048 -0.186 0.000 1.327 188 H CB -0.754 28.898 29.762 -0.183 0.000 1.383 188 H HN 0.371 nan 8.280 nan 0.000 0.508 189 F N 1.630 121.433 119.950 -0.246 0.000 2.095 189 F HA -0.148 4.381 4.527 0.003 0.000 0.298 189 F C 2.499 177.962 175.800 -0.561 0.000 1.104 189 F CA 1.253 59.047 58.000 -0.342 0.000 1.232 189 F CB -0.783 37.894 39.000 -0.538 0.000 0.987 189 F HN 0.112 nan 8.300 nan 0.000 0.475 190 A N 1.091 123.202 122.820 -1.181 0.000 1.858 190 A HA -0.192 4.130 4.320 0.003 0.000 0.216 190 A C 2.417 179.101 177.584 -1.499 0.000 1.190 190 A CA 1.839 52.552 52.037 -2.207 0.000 0.617 190 A CB -0.867 16.801 19.000 -2.220 0.000 0.827 190 A HN 0.460 nan 8.150 nan 0.000 0.443 191 R N -0.567 119.490 120.500 -0.739 0.000 2.103 191 R HA -0.185 4.156 4.340 0.003 0.000 0.242 191 R C 2.452 178.601 176.300 -0.252 0.000 1.142 191 R CA 1.395 57.282 56.100 -0.354 0.000 0.960 191 R CB -0.596 29.673 30.300 -0.052 0.000 0.858 191 R HN 0.537 nan 8.270 nan 0.000 0.439 192 A N 0.577 123.301 122.820 -0.161 0.000 1.933 192 A HA -0.184 4.138 4.320 0.003 0.000 0.218 192 A C 2.451 180.146 177.584 0.185 0.000 1.175 192 A CA 1.498 53.583 52.037 0.081 0.000 0.628 192 A CB -0.710 18.403 19.000 0.188 0.000 0.814 192 A HN 0.451 nan 8.150 nan 0.000 0.444 193 C N -1.602 117.649 119.300 -0.081 0.000 2.462 193 C HA -0.013 4.448 4.460 0.003 0.000 0.278 193 C C 2.408 177.454 174.990 0.094 0.000 1.253 193 C CA 0.690 59.707 59.018 -0.002 0.000 1.713 193 C CB -1.595 25.956 27.740 -0.316 0.000 2.049 193 C HN 0.634 nan 8.230 nan 0.000 0.477 194 F N 1.416 121.249 119.950 -0.194 0.000 2.171 194 F HA -0.082 4.447 4.527 0.003 0.000 0.300 194 F C 2.454 178.217 175.800 -0.062 0.000 1.090 194 F CA 1.004 58.863 58.000 -0.235 0.000 1.293 194 F CB -1.252 37.066 39.000 -1.136 0.000 1.013 194 F HN 0.266 nan 8.300 nan 0.000 0.486 195 E N -0.745 119.503 120.200 0.082 0.000 2.072 195 E HA -0.236 4.115 4.350 0.003 0.000 0.191 195 E C 2.227 178.905 176.600 0.130 0.000 0.985 195 E CA 1.124 57.617 56.400 0.155 0.000 0.801 195 E CB -0.997 28.783 29.700 0.132 0.000 0.750 195 E HN 0.506 nan 8.360 nan 0.000 0.452 196 Y N 1.656 121.959 120.300 0.005 0.000 2.181 196 Y HA -0.224 4.328 4.550 0.002 0.000 0.288 196 Y C 2.575 178.462 175.900 -0.022 0.000 1.146 196 Y CA 1.892 59.926 58.100 -0.110 0.000 1.164 196 Y CB -0.065 38.212 38.460 -0.305 0.000 0.982 196 Y HN -0.061 nan 8.280 nan 0.000 0.515 197 S N 0.352 116.222 115.700 0.283 0.000 2.368 197 S HA -0.181 4.290 4.470 0.003 0.000 0.225 197 S C 2.009 176.576 174.600 -0.054 0.000 1.030 197 S CA 1.513 59.822 58.200 0.181 0.000 0.999 197 S CB -0.524 62.871 63.200 0.325 0.000 0.844 197 S HN 0.427 nan 8.310 nan 0.000 0.459 198 L N 1.046 122.241 121.223 -0.046 0.000 2.046 198 L HA -0.162 4.180 4.340 0.003 0.000 0.208 198 L C 2.423 179.237 176.870 -0.092 0.000 1.077 198 L CA 1.616 56.398 54.840 -0.097 0.000 0.747 198 L CB -0.581 41.511 42.059 0.056 0.000 0.896 198 L HN 0.303 nan 8.230 nan 0.000 0.432 199 D N -0.788 119.550 120.400 -0.104 0.000 2.117 199 D HA -0.215 4.426 4.640 0.003 0.000 0.197 199 D C 2.117 178.299 176.300 -0.197 0.000 0.987 199 D CA 1.194 55.103 54.000 -0.152 0.000 0.829 199 D CB 0.207 40.883 40.800 -0.207 0.000 0.961 199 D HN 0.147 nan 8.370 nan 0.000 0.460 200 Q N -0.155 119.486 119.800 -0.264 0.000 2.392 200 Q HA 0.093 4.435 4.340 0.003 0.000 0.203 200 Q C 0.064 175.987 176.000 -0.130 0.000 0.917 200 Q CA 0.196 55.856 55.803 -0.239 0.000 0.939 200 Q CB 0.388 28.919 28.738 -0.346 0.000 1.063 200 Q HN 0.360 nan 8.270 nan 0.000 0.516 201 K N 1.016 121.345 120.400 -0.119 0.000 3.244 201 K HA -0.176 4.146 4.320 0.003 0.000 0.270 201 K C -0.174 176.387 176.600 -0.066 0.000 1.016 201 K CA 0.440 56.666 56.287 -0.101 0.000 0.754 201 K CB -2.160 30.293 32.500 -0.078 0.000 1.326 201 K HN 0.387 nan 8.250 nan 0.000 0.465 202 I N -3.497 117.047 120.570 -0.043 0.000 2.892 202 I HA 0.492 4.663 4.170 0.003 0.000 0.306 202 I C -0.032 176.125 176.117 0.067 0.000 1.078 202 I CA -1.321 59.989 61.300 0.017 0.000 1.032 202 I CB 1.758 39.787 38.000 0.048 0.000 1.229 202 I HN -0.199 nan 8.210 nan 0.000 0.435 203 D N 2.148 122.625 120.400 0.129 0.000 2.378 203 D HA 0.121 4.762 4.640 0.003 0.000 0.238 203 D C -0.700 175.855 176.300 0.424 0.000 1.180 203 D CA 0.044 54.228 54.000 0.306 0.000 0.895 203 D CB 1.510 42.545 40.800 0.392 0.000 1.192 203 D HN 0.611 nan 8.370 nan 0.000 0.438 204 C N 2.731 122.448 119.300 0.695 0.000 2.345 204 C HA 0.510 4.971 4.460 0.003 0.000 0.323 204 C C -1.254 174.314 174.990 0.963 0.000 1.276 204 C CA -0.693 58.795 59.018 0.784 0.000 1.543 204 C CB -0.773 27.516 27.740 0.915 0.000 2.211 204 C HN 0.436 nan 8.230 nan 0.000 0.493 205 W N 5.418 126.986 121.300 0.447 0.000 2.573 205 W HA 0.660 5.321 4.660 0.001 0.000 0.326 205 W C -0.504 176.288 176.519 0.455 0.000 1.049 205 W CA -0.665 56.874 57.345 0.324 0.000 1.220 205 W CB 1.103 30.670 29.460 0.178 0.000 1.373 205 W HN 0.593 nan 8.180 nan 0.000 0.507 206 F N 1.544 121.635 119.950 0.235 0.000 2.599 206 F HA 0.855 5.383 4.527 0.002 0.000 0.311 206 F C -1.046 174.585 175.800 -0.283 0.000 1.076 206 F CA -1.742 56.324 58.000 0.110 0.000 0.937 206 F CB 1.615 40.653 39.000 0.064 0.000 1.282 206 F HN 0.432 nan 8.300 nan 0.000 0.460 207 A N 2.215 124.401 122.820 -1.056 0.000 2.577 207 A HA 0.708 5.029 4.320 0.003 0.000 0.297 207 A C -0.952 176.066 177.584 -0.944 0.000 1.060 207 A CA 0.056 51.465 52.037 -1.046 0.000 0.697 207 A CB 1.264 19.977 19.000 -0.479 0.000 1.281 207 A HN 1.245 nan 8.150 nan 0.000 0.402 208 T N -1.437 112.747 114.554 -0.618 0.000 2.618 208 T HA 0.710 5.061 4.350 0.003 0.000 0.286 208 T C -0.537 174.070 174.700 -0.154 0.000 1.027 208 T CA -0.498 61.408 62.100 -0.325 0.000 1.063 208 T CB 1.387 70.125 68.868 -0.216 0.000 1.440 208 T HN 0.620 nan 8.240 nan 0.000 0.505 209 K N 1.158 121.520 120.400 -0.062 0.000 2.901 209 K HA 0.329 4.650 4.320 0.003 0.000 0.199 209 K C 0.312 176.929 176.600 0.029 0.000 1.140 209 K CA -0.197 56.077 56.287 -0.022 0.000 1.030 209 K CB -0.554 31.929 32.500 -0.028 0.000 1.437 209 K HN 0.702 nan 8.250 nan 0.000 0.552 210 D N -1.643 118.797 120.400 0.066 0.000 2.348 210 D HA -0.163 4.479 4.640 0.003 0.000 0.216 210 D C 1.151 177.490 176.300 0.065 0.000 0.970 210 D CA 1.184 55.238 54.000 0.091 0.000 0.889 210 D CB 0.252 41.119 40.800 0.112 0.000 0.912 210 D HN 0.384 nan 8.370 nan 0.000 0.524 211 T N -2.173 112.408 114.554 0.046 0.000 3.043 211 T HA 0.049 4.401 4.350 0.003 0.000 0.263 211 T C 1.677 176.393 174.700 0.027 0.000 1.094 211 T CA 0.295 62.415 62.100 0.032 0.000 1.127 211 T CB -0.171 68.709 68.868 0.020 0.000 0.905 211 T HN 0.113 nan 8.240 nan 0.000 0.490 212 I N 0.706 121.291 120.570 0.025 0.000 2.810 212 I HA 0.235 4.406 4.170 0.003 0.000 0.262 212 I C 1.437 177.574 176.117 0.033 0.000 1.131 212 I CA 0.433 61.744 61.300 0.018 0.000 1.453 212 I CB 0.221 38.221 38.000 0.001 0.000 1.161 212 I HN 0.112 nan 8.210 nan 0.000 0.444 213 S N 1.221 116.953 115.700 0.053 0.000 3.170 213 S HA 0.199 4.670 4.470 0.003 0.000 0.257 213 S C 1.095 175.770 174.600 0.126 0.000 1.284 213 S CA -0.355 57.902 58.200 0.095 0.000 0.973 213 S CB -0.238 63.034 63.200 0.120 0.000 1.330 213 S HN 0.133 nan 8.310 nan 0.000 0.493 214 K N 1.761 122.221 120.400 0.100 0.000 2.366 214 K HA 0.070 4.392 4.320 0.003 0.000 0.198 214 K C 1.540 178.202 176.600 0.105 0.000 1.044 214 K CA 0.807 57.147 56.287 0.088 0.000 0.973 214 K CB 0.209 32.746 32.500 0.062 0.000 0.767 214 K HN 0.608 nan 8.250 nan 0.000 0.475 215 Q N -1.831 118.053 119.800 0.141 0.000 2.322 215 Q HA 0.043 4.384 4.340 0.003 0.000 0.250 215 Q C 1.005 177.120 176.000 0.191 0.000 0.853 215 Q CA 0.128 56.015 55.803 0.140 0.000 0.951 215 Q CB 0.305 29.117 28.738 0.123 0.000 1.114 215 Q HN 0.244 nan 8.270 nan 0.000 0.523 216 Y N 2.024 122.405 120.300 0.135 0.000 2.186 216 Y HA -0.065 4.486 4.550 0.002 0.000 0.286 216 Y C 1.636 177.737 175.900 0.335 0.000 1.109 216 Y CA 1.489 59.711 58.100 0.203 0.000 1.099 216 Y CB 0.301 38.866 38.460 0.174 0.000 1.030 216 Y HN -0.053 nan 8.280 nan 0.000 0.495 217 D N -0.020 120.678 120.400 0.498 0.000 2.144 217 D HA -0.195 4.446 4.640 0.003 0.000 0.200 217 D C 1.990 178.489 176.300 0.331 0.000 0.978 217 D CA 1.365 55.602 54.000 0.396 0.000 0.833 217 D CB -0.377 40.549 40.800 0.210 0.000 0.961 217 D HN 0.448 nan 8.370 nan 0.000 0.470 218 Q N 0.173 120.108 119.800 0.225 0.000 2.170 218 Q HA -0.201 4.141 4.340 0.003 0.000 0.203 218 Q C 2.025 178.110 176.000 0.143 0.000 0.976 218 Q CA 1.176 57.068 55.803 0.147 0.000 0.858 218 Q CB 0.123 28.920 28.738 0.098 0.000 0.907 218 Q HN -0.089 nan 8.270 nan 0.000 0.433 219 R N -0.141 120.445 120.500 0.144 0.000 2.103 219 R HA -0.160 4.182 4.340 0.003 0.000 0.242 219 R C 1.651 178.014 176.300 0.104 0.000 1.142 219 R CA 1.858 57.996 56.100 0.064 0.000 0.960 219 R CB -0.838 29.432 30.300 -0.049 0.000 0.858 219 R HN 0.350 nan 8.270 nan 0.000 0.439 220 F N 0.695 120.724 119.950 0.131 0.000 2.075 220 F HA -0.125 4.404 4.527 0.002 0.000 0.297 220 F C 2.398 178.386 175.800 0.314 0.000 1.113 220 F CA 2.059 60.223 58.000 0.272 0.000 1.218 220 F CB -0.490 38.767 39.000 0.428 0.000 0.984 220 F HN 0.091 nan 8.300 nan 0.000 0.472 221 K N 0.529 121.170 120.400 0.401 0.000 2.044 221 K HA -0.226 4.096 4.320 0.003 0.000 0.210 221 K C 1.999 178.637 176.600 0.062 0.000 1.049 221 K CA 1.848 58.153 56.287 0.030 0.000 0.927 221 K CB -0.287 32.027 32.500 -0.311 0.000 0.713 221 K HN 0.094 nan 8.250 nan 0.000 0.443 222 I N 1.675 122.291 120.570 0.077 0.000 2.127 222 I HA -0.281 3.890 4.170 0.003 0.000 0.241 222 I C 2.449 178.624 176.117 0.096 0.000 1.075 222 I CA 1.433 62.770 61.300 0.061 0.000 1.334 222 I CB -1.030 36.994 38.000 0.039 0.000 1.040 222 I HN 0.287 nan 8.210 nan 0.000 0.405 223 I N -0.212 120.422 120.570 0.106 0.000 2.208 223 I HA -0.336 3.835 4.170 0.003 0.000 0.245 223 I C 2.537 178.714 176.117 0.100 0.000 1.097 223 I CA 1.488 62.826 61.300 0.062 0.000 1.363 223 I CB -0.433 37.558 38.000 -0.015 0.000 1.051 223 I HN 0.029 nan 8.210 nan 0.000 0.413 224 F N 1.169 121.107 119.950 -0.019 0.000 2.084 224 F HA -0.193 4.335 4.527 0.002 0.000 0.296 224 F C 2.575 178.451 175.800 0.128 0.000 1.111 224 F CA 1.542 59.532 58.000 -0.016 0.000 1.224 224 F CB -0.653 38.331 39.000 -0.026 0.000 0.991 224 F HN 0.025 nan 8.300 nan 0.000 0.471 225 E N -0.077 120.324 120.200 0.335 0.000 2.086 225 E HA -0.265 4.086 4.350 0.003 0.000 0.200 225 E C 2.118 178.832 176.600 0.190 0.000 1.012 225 E CA 1.939 58.499 56.400 0.267 0.000 0.812 225 E CB -0.135 29.663 29.700 0.164 0.000 0.743 225 E HN 0.520 nan 8.360 nan 0.000 0.453 226 E N 0.126 120.400 120.200 0.123 0.000 2.028 226 E HA -0.134 4.218 4.350 0.003 0.000 0.190 226 E C 2.261 178.893 176.600 0.053 0.000 0.984 226 E CA 0.730 57.169 56.400 0.065 0.000 0.800 226 E CB -0.075 29.643 29.700 0.032 0.000 0.758 226 E HN 0.249 nan 8.360 nan 0.000 0.448 227 I N 0.857 121.468 120.570 0.070 0.000 2.118 227 I HA -0.304 3.867 4.170 0.003 0.000 0.241 227 I C 2.366 178.577 176.117 0.158 0.000 1.070 227 I CA 1.196 62.560 61.300 0.107 0.000 1.327 227 I CB -0.309 37.743 38.000 0.086 0.000 1.034 227 I HN 0.070 nan 8.210 nan 0.000 0.405 228 F N 1.726 121.666 119.950 -0.016 0.000 2.025 228 F HA -0.336 4.192 4.527 0.002 0.000 0.297 228 F C 2.531 178.211 175.800 -0.201 0.000 1.132 228 F CA 1.917 59.690 58.000 -0.379 0.000 1.191 228 F CB -0.580 38.010 39.000 -0.682 0.000 0.963 228 F HN 0.034 nan 8.300 nan 0.000 0.481 229 A N -0.592 122.179 122.820 -0.083 0.000 1.978 229 A HA -0.243 4.078 4.320 0.003 0.000 0.220 229 A C 2.047 179.523 177.584 -0.180 0.000 1.170 229 A CA 1.958 53.917 52.037 -0.130 0.000 0.636 229 A CB -0.779 18.235 19.000 0.023 0.000 0.810 229 A HN 0.675 nan 8.150 nan 0.000 0.448 230 Q N -1.529 118.186 119.800 -0.142 0.000 2.398 230 Q HA 0.033 4.374 4.340 0.003 0.000 0.204 230 Q C 1.004 176.874 176.000 -0.216 0.000 0.932 230 Q CA 1.115 56.833 55.803 -0.141 0.000 0.916 230 Q CB 0.270 28.956 28.738 -0.088 0.000 1.024 230 Q HN 0.809 nan 8.270 nan 0.000 0.504 231 E N -2.290 117.723 120.200 -0.311 0.000 2.576 231 E HA 0.077 4.429 4.350 0.003 0.000 0.214 231 E C 0.092 176.179 176.600 -0.855 0.000 0.859 231 E CA 0.178 56.260 56.400 -0.529 0.000 1.399 231 E CB 0.688 30.061 29.700 -0.544 0.000 1.374 231 E HN 0.198 nan 8.360 nan 0.000 0.718 232 Y N 0.241 120.235 120.300 -0.510 0.000 2.437 232 Y HA 0.244 4.795 4.550 0.002 0.000 0.266 232 Y C 1.852 177.255 175.900 -0.829 0.000 1.077 232 Y CA -0.282 57.465 58.100 -0.589 0.000 1.235 232 Y CB 0.584 38.595 38.460 -0.749 0.000 1.303 232 Y HN -0.184 nan 8.280 nan 0.000 0.536 233 K N 1.392 121.149 120.400 -1.072 0.000 2.074 233 K HA -0.267 4.054 4.320 0.003 0.000 0.209 233 K C 1.317 177.766 176.600 -0.251 0.000 1.048 233 K CA 2.316 58.029 56.287 -0.956 0.000 0.926 233 K CB 0.024 32.150 32.500 -0.622 0.000 0.713 233 K HN 0.425 nan 8.250 nan 0.000 0.444 234 E N -0.039 120.051 120.200 -0.183 0.000 2.076 234 E HA -0.105 4.247 4.350 0.003 0.000 0.190 234 E C 1.972 178.587 176.600 0.024 0.000 0.979 234 E CA 0.967 57.335 56.400 -0.053 0.000 0.807 234 E CB 0.212 29.865 29.700 -0.078 0.000 0.761 234 E HN 0.246 nan 8.360 nan 0.000 0.454 235 K N 0.101 120.521 120.400 0.033 0.000 2.063 235 K HA -0.168 4.153 4.320 0.003 0.000 0.208 235 K C 1.854 178.577 176.600 0.206 0.000 1.048 235 K CA 1.311 57.664 56.287 0.110 0.000 0.928 235 K CB -0.221 32.368 32.500 0.147 0.000 0.713 235 K HN 0.023 nan 8.250 nan 0.000 0.442 236 F N 1.143 121.121 119.950 0.047 0.000 2.043 236 F HA -0.262 4.266 4.527 0.002 0.000 0.297 236 F C 2.566 178.434 175.800 0.114 0.000 1.121 236 F CA 1.509 59.593 58.000 0.140 0.000 1.199 236 F CB -1.011 38.170 39.000 0.302 0.000 0.968 236 F HN 0.048 nan 8.300 nan 0.000 0.478 237 A N -0.144 122.833 122.820 0.261 0.000 1.883 237 A HA -0.145 4.177 4.320 0.003 0.000 0.217 237 A C 2.436 180.075 177.584 0.092 0.000 1.186 237 A CA 2.201 54.333 52.037 0.157 0.000 0.624 237 A CB -1.478 17.592 19.000 0.117 0.000 0.822 237 A HN 0.363 nan 8.150 nan 0.000 0.444 238 A N -0.325 122.537 122.820 0.070 0.000 1.917 238 A HA 0.075 4.396 4.320 0.003 0.000 0.219 238 A C 2.403 180.002 177.584 0.025 0.000 1.182 238 A CA 2.378 54.438 52.037 0.039 0.000 0.633 238 A CB -0.926 18.090 19.000 0.027 0.000 0.819 238 A HN 1.216 nan 8.150 nan 0.000 0.448 239 A N -2.118 120.712 122.820 0.017 0.000 2.169 239 A HA 0.412 4.733 4.320 0.003 0.000 0.212 239 A C 1.770 179.341 177.584 -0.022 0.000 1.153 239 A CA 1.223 53.245 52.037 -0.024 0.000 0.756 239 A CB -0.880 18.072 19.000 -0.079 0.000 0.813 239 A HN 2.032 nan 8.150 nan 0.000 0.471 240 G N -0.265 108.545 108.800 0.017 0.000 2.182 240 G HA2 -0.204 3.758 3.960 0.003 0.000 0.248 240 G HA3 -0.204 3.758 3.960 0.003 0.000 0.248 240 G C 0.047 174.971 174.900 0.040 0.000 1.042 240 G CA 0.506 45.628 45.100 0.037 0.000 0.775 240 G HN 1.402 nan 8.290 nan 0.000 0.501 241 I N -4.320 116.270 120.570 0.034 0.000 3.108 241 I HA 0.985 5.157 4.170 0.003 0.000 0.312 241 I C -0.331 175.948 176.117 0.270 0.000 1.095 241 I CA -1.606 59.716 61.300 0.037 0.000 1.000 241 I CB 2.029 39.918 38.000 -0.185 0.000 1.229 241 I HN 0.065 nan 8.210 nan 0.000 0.454 242 E N 1.174 121.620 120.200 0.410 0.000 2.340 242 E HA 0.315 4.667 4.350 0.003 0.000 0.273 242 E C -1.995 174.992 176.600 0.645 0.000 0.891 242 E CA -0.811 55.909 56.400 0.534 0.000 0.757 242 E CB 2.768 32.651 29.700 0.304 0.000 1.231 242 E HN 0.583 nan 8.360 nan 0.000 0.439 243 Y N 2.295 122.676 120.300 0.135 0.000 2.326 243 Y HA 0.443 4.994 4.550 0.003 0.000 0.337 243 Y C -1.554 174.366 175.900 0.033 0.000 1.023 243 Y CA -1.412 56.608 58.100 -0.134 0.000 1.143 243 Y CB 0.561 38.280 38.460 -1.234 0.000 1.183 243 Y HN 0.496 nan 8.280 nan 0.000 0.485 244 F N 8.711 128.355 119.950 -0.510 0.000 2.477 244 F HA 0.393 4.923 4.527 0.005 0.000 0.335 244 F C -2.131 173.201 175.800 -0.779 0.000 1.130 244 F CA -1.449 56.152 58.000 -0.665 0.000 0.948 244 F CB 0.572 39.128 39.000 -0.740 0.000 1.154 244 F HN 0.496 nan 8.300 nan 0.000 0.439 245 Y N 5.411 124.929 120.300 -1.303 0.000 2.341 245 Y HA 0.606 5.157 4.550 0.002 0.000 0.337 245 Y C -0.248 174.978 175.900 -1.122 0.000 1.014 245 Y CA -0.025 57.467 58.100 -1.013 0.000 1.111 245 Y CB 1.500 39.655 38.460 -0.508 0.000 1.194 245 Y HN 0.802 nan 8.280 nan 0.000 0.462 246 T N 4.712 118.247 114.554 -1.697 0.000 2.647 246 T HA 0.505 4.857 4.350 0.003 0.000 0.295 246 T C -1.300 172.818 174.700 -0.969 0.000 1.126 246 T CA -0.736 60.700 62.100 -1.106 0.000 1.040 246 T CB 0.620 68.981 68.868 -0.846 0.000 1.472 246 T HN 0.604 nan 8.240 nan 0.000 0.500 247 L N 2.156 123.096 121.223 -0.472 0.000 2.399 247 L HA 0.420 4.761 4.340 0.003 0.000 0.266 247 L C 1.457 178.173 176.870 -0.257 0.000 1.114 247 L CA -0.425 54.233 54.840 -0.302 0.000 0.804 247 L CB 0.850 42.824 42.059 -0.141 0.000 1.146 247 L HN 0.680 nan 8.230 nan 0.000 0.451 248 I N 1.427 121.884 120.570 -0.189 0.000 2.252 248 I HA -0.234 3.937 4.170 0.003 0.000 0.245 248 I C 2.039 178.150 176.117 -0.009 0.000 1.102 248 I CA 1.601 62.845 61.300 -0.093 0.000 1.385 248 I CB -0.334 37.623 38.000 -0.072 0.000 1.064 248 I HN 0.832 nan 8.210 nan 0.000 0.414 249 D N -0.332 120.055 120.400 -0.020 0.000 2.144 249 D HA -0.280 4.361 4.640 0.003 0.000 0.199 249 D C 1.789 178.090 176.300 0.001 0.000 0.984 249 D CA 1.659 55.662 54.000 0.005 0.000 0.834 249 D CB -0.900 39.899 40.800 -0.002 0.000 0.955 249 D HN 0.515 nan 8.370 nan 0.000 0.465 250 D N 0.258 120.637 120.400 -0.035 0.000 2.123 250 D HA -0.135 4.507 4.640 0.003 0.000 0.200 250 D C 2.095 178.382 176.300 -0.023 0.000 0.976 250 D CA 0.967 54.945 54.000 -0.037 0.000 0.831 250 D CB -0.172 40.586 40.800 -0.072 0.000 0.974 250 D HN 0.069 nan 8.370 nan 0.000 0.469 251 V N -0.274 119.610 119.914 -0.049 0.000 2.392 251 V HA -0.202 3.919 4.120 0.003 0.000 0.249 251 V C 2.329 178.425 176.094 0.004 0.000 1.059 251 V CA 1.625 63.912 62.300 -0.021 0.000 1.051 251 V CB -0.136 31.666 31.823 -0.035 0.000 0.658 251 V HN 0.202 nan 8.190 nan 0.000 0.455 252 V N 0.148 120.104 119.914 0.071 0.000 2.453 252 V HA -0.149 3.972 4.120 0.003 0.000 0.247 252 V C 2.724 178.866 176.094 0.081 0.000 1.048 252 V CA 1.655 64.022 62.300 0.113 0.000 1.049 252 V CB -1.282 30.668 31.823 0.211 0.000 0.672 252 V HN 0.604 nan 8.190 nan 0.000 0.457 253 A N 0.670 123.525 122.820 0.058 0.000 1.884 253 A HA -0.302 4.020 4.320 0.003 0.000 0.219 253 A C 2.391 180.011 177.584 0.060 0.000 1.197 253 A CA 2.391 54.455 52.037 0.046 0.000 0.637 253 A CB -0.561 18.454 19.000 0.026 0.000 0.827 253 A HN 0.535 nan 8.150 nan 0.000 0.450 254 R N -2.083 118.463 120.500 0.078 0.000 2.115 254 R HA -0.061 4.280 4.340 0.003 0.000 0.230 254 R C 2.119 178.526 176.300 0.179 0.000 1.111 254 R CA 1.474 57.653 56.100 0.131 0.000 0.976 254 R CB -0.345 30.052 30.300 0.162 0.000 0.870 254 R HN 0.494 nan 8.270 nan 0.000 0.445 255 M N 0.063 119.739 119.600 0.126 0.000 2.279 255 M HA -0.071 4.410 4.480 0.003 0.000 0.264 255 M C 1.660 178.140 176.300 0.300 0.000 1.062 255 M CA 1.521 56.877 55.300 0.093 0.000 1.099 255 M CB 0.041 32.563 32.600 -0.131 0.000 1.394 255 M HN 0.027 nan 8.290 nan 0.000 0.426 256 M N -0.774 118.926 119.600 0.168 0.000 2.394 256 M HA -0.052 4.430 4.480 0.003 0.000 0.264 256 M C 1.202 177.523 176.300 0.034 0.000 1.073 256 M CA 1.183 56.520 55.300 0.061 0.000 1.111 256 M CB -0.692 31.907 32.600 -0.002 0.000 1.401 256 M HN 0.050 nan 8.290 nan 0.000 0.448 257 K N -1.137 119.321 120.400 0.098 0.000 2.374 257 K HA 0.193 4.515 4.320 0.003 0.000 0.202 257 K C 0.679 177.356 176.600 0.128 0.000 1.040 257 K CA 0.112 56.445 56.287 0.076 0.000 1.085 257 K CB 0.323 32.854 32.500 0.051 0.000 0.873 257 K HN 0.159 nan 8.250 nan 0.000 0.539 258 T N 1.557 116.232 114.554 0.201 0.000 2.882 258 T HA 0.046 4.397 4.350 0.003 0.000 0.287 258 T C 1.178 176.007 174.700 0.216 0.000 1.014 258 T CA -0.236 61.958 62.100 0.156 0.000 1.049 258 T CB 1.147 70.037 68.868 0.036 0.000 1.001 258 T HN 0.344 nan 8.240 nan 0.000 0.525 259 E N 2.016 122.278 120.200 0.103 0.000 2.502 259 E HA 0.350 4.702 4.350 0.003 0.000 0.194 259 E C 1.033 177.635 176.600 0.003 0.000 1.062 259 E CA 0.118 56.583 56.400 0.108 0.000 0.867 259 E CB -0.320 29.420 29.700 0.066 0.000 0.888 259 E HN 0.931 nan 8.360 nan 0.000 0.510 260 G N 0.295 108.993 108.800 -0.171 0.000 2.568 260 G HA2 -0.065 3.897 3.960 0.003 0.000 0.222 260 G HA3 -0.065 3.897 3.960 0.003 0.000 0.222 260 G C 0.692 175.456 174.900 -0.226 0.000 1.321 260 G CA -0.002 44.900 45.100 -0.330 0.000 0.893 260 G HN 1.113 nan 8.290 nan 0.000 0.569 261 G N -1.862 106.829 108.800 -0.182 0.000 2.132 261 G HA2 0.211 4.173 3.960 0.003 0.000 0.228 261 G HA3 0.211 4.173 3.960 0.003 0.000 0.228 261 G C 0.369 175.190 174.900 -0.132 0.000 1.000 261 G CA 1.701 46.732 45.100 -0.114 0.000 0.693 261 G HN 2.410 nan 8.290 nan 0.000 0.515 262 M N -1.081 118.386 119.600 -0.222 0.000 2.761 262 M HA 0.918 5.399 4.480 0.003 0.000 0.305 262 M C -0.861 175.410 176.300 -0.049 0.000 1.235 262 M CA -1.990 53.191 55.300 -0.198 0.000 0.850 262 M CB 1.452 33.700 32.600 -0.586 0.000 1.744 262 M HN 0.456 nan 8.290 nan 0.000 0.480 263 L N 2.595 123.882 121.223 0.107 0.000 2.257 263 L HA 0.441 4.782 4.340 0.003 0.000 0.290 263 L C -1.629 175.444 176.870 0.337 0.000 1.044 263 L CA 0.234 55.220 54.840 0.242 0.000 0.810 263 L CB 0.745 43.014 42.059 0.350 0.000 1.193 263 L HN 0.706 nan 8.230 nan 0.000 0.425 264 W N 7.016 128.373 121.300 0.096 0.000 2.316 264 W HA 0.624 5.286 4.660 0.004 0.000 0.339 264 W C -0.323 176.336 176.519 0.234 0.000 1.002 264 W CA -1.638 55.806 57.345 0.165 0.000 1.465 264 W CB 0.444 29.945 29.460 0.068 0.000 1.300 264 W HN 0.766 nan 8.180 nan 0.000 0.378 265 A N 5.012 128.208 122.820 0.626 0.000 2.450 265 A HA 0.503 4.824 4.320 0.003 0.000 0.255 265 A C -0.563 177.345 177.584 0.539 0.000 1.096 265 A CA 0.144 52.477 52.037 0.492 0.000 0.778 265 A CB 0.021 19.223 19.000 0.336 0.000 1.031 265 A HN 0.592 nan 8.150 nan 0.000 0.494 266 C N 2.538 122.081 119.300 0.406 0.000 2.626 266 C HA 0.462 4.924 4.460 0.003 0.000 0.310 266 C C 0.470 175.621 174.990 0.268 0.000 1.191 266 C CA -0.999 58.148 59.018 0.214 0.000 1.517 266 C CB 1.540 29.137 27.740 -0.238 0.000 2.102 266 C HN 0.988 nan 8.230 nan 0.000 0.479 267 K N 1.612 122.144 120.400 0.219 0.000 2.397 267 K HA -0.010 4.311 4.320 0.003 0.000 0.265 267 K C 1.228 177.816 176.600 -0.020 0.000 0.982 267 K CA -0.015 56.296 56.287 0.039 0.000 0.931 267 K CB 0.427 32.860 32.500 -0.111 0.000 0.943 267 K HN 0.623 nan 8.250 nan 0.000 0.501 268 N N 1.204 119.900 118.700 -0.007 0.000 2.036 268 N HA -0.274 4.468 4.740 0.003 0.000 0.199 268 N C 1.633 177.229 175.510 0.143 0.000 1.036 268 N CA 1.820 54.861 53.050 -0.015 0.000 0.870 268 N CB -0.342 38.152 38.487 0.011 0.000 1.055 268 N HN 0.605 nan 8.380 nan 0.000 0.436 269 Y N 1.612 121.998 120.300 0.143 0.000 2.114 269 Y HA -0.147 4.405 4.550 0.003 0.000 0.284 269 Y C 1.983 177.879 175.900 -0.008 0.000 1.143 269 Y CA 2.006 60.184 58.100 0.129 0.000 1.135 269 Y CB -0.638 37.749 38.460 -0.121 0.000 0.980 269 Y HN 0.105 nan 8.280 nan 0.000 0.499 270 D N -0.242 120.059 120.400 -0.165 0.000 2.133 270 D HA -0.198 4.443 4.640 0.003 0.000 0.195 270 D C 2.318 178.408 176.300 -0.350 0.000 0.997 270 D CA 1.695 55.519 54.000 -0.293 0.000 0.840 270 D CB -0.915 39.785 40.800 -0.167 0.000 0.947 270 D HN 0.559 nan 8.370 nan 0.000 0.452 271 G N 0.548 109.187 108.800 -0.267 0.000 2.448 271 G HA2 -0.276 3.685 3.960 0.003 0.000 0.219 271 G HA3 -0.276 3.685 3.960 0.003 0.000 0.219 271 G C 1.391 176.150 174.900 -0.236 0.000 1.127 271 G CA 0.993 45.922 45.100 -0.285 0.000 0.766 271 G HN 0.230 nan 8.290 nan 0.000 0.552 272 D N -0.039 120.245 120.400 -0.194 0.000 2.097 272 D HA -0.097 4.544 4.640 0.003 0.000 0.197 272 D C 2.620 178.817 176.300 -0.171 0.000 0.984 272 D CA 1.029 54.950 54.000 -0.131 0.000 0.826 272 D CB -0.116 40.686 40.800 0.003 0.000 0.973 272 D HN 0.134 nan 8.370 nan 0.000 0.460 273 V N 0.417 120.155 119.914 -0.295 0.000 2.261 273 V HA -0.213 3.908 4.120 0.003 0.000 0.246 273 V C 2.428 178.423 176.094 -0.165 0.000 1.047 273 V CA 1.478 63.625 62.300 -0.256 0.000 1.015 273 V CB -0.445 31.140 31.823 -0.396 0.000 0.642 273 V HN 0.317 nan 8.190 nan 0.000 0.446 274 M N 0.778 120.231 119.600 -0.246 0.000 2.254 274 M HA -0.059 4.423 4.480 0.003 0.000 0.265 274 M C 2.527 178.746 176.300 -0.135 0.000 1.066 274 M CA 1.914 57.070 55.300 -0.240 0.000 1.123 274 M CB -1.562 30.605 32.600 -0.722 0.000 1.388 274 M HN 0.643 nan 8.290 nan 0.000 0.425 275 S N 0.118 115.723 115.700 -0.157 0.000 2.382 275 S HA -0.154 4.317 4.470 0.003 0.000 0.228 275 S C 1.572 176.184 174.600 0.019 0.000 1.027 275 S CA 1.482 59.645 58.200 -0.061 0.000 0.991 275 S CB -0.344 62.805 63.200 -0.085 0.000 0.823 275 S HN 0.316 nan 8.310 nan 0.000 0.469 276 D N 1.035 121.440 120.400 0.007 0.000 2.097 276 D HA 0.000 4.642 4.640 0.003 0.000 0.197 276 D C 2.020 178.375 176.300 0.092 0.000 0.984 276 D CA 1.017 55.045 54.000 0.047 0.000 0.826 276 D CB -0.390 40.424 40.800 0.023 0.000 0.973 276 D HN 0.244 nan 8.370 nan 0.000 0.460 277 M N 0.560 120.217 119.600 0.095 0.000 2.088 277 M HA -0.191 4.291 4.480 0.003 0.000 0.256 277 M C 2.038 178.507 176.300 0.281 0.000 1.071 277 M CA 1.358 56.756 55.300 0.163 0.000 1.097 277 M CB -0.489 32.220 32.600 0.182 0.000 1.315 277 M HN -0.075 nan 8.290 nan 0.000 0.406 278 V N 0.442 120.552 119.914 0.328 0.000 2.358 278 V HA -0.242 3.879 4.120 0.003 0.000 0.246 278 V C 2.673 179.049 176.094 0.469 0.000 1.047 278 V CA 1.814 64.400 62.300 0.477 0.000 1.035 278 V CB -1.300 30.738 31.823 0.360 0.000 0.658 278 V HN 0.632 nan 8.190 nan 0.000 0.452 279 A N -0.931 122.053 122.820 0.274 0.000 1.877 279 A HA -0.247 4.075 4.320 0.003 0.000 0.216 279 A C 2.560 180.282 177.584 0.230 0.000 1.186 279 A CA 2.342 54.512 52.037 0.222 0.000 0.620 279 A CB -0.877 18.203 19.000 0.133 0.000 0.822 279 A HN 0.473 nan 8.150 nan 0.000 0.443 280 S N -0.528 115.282 115.700 0.182 0.000 2.348 280 S HA -0.067 4.405 4.470 0.003 0.000 0.221 280 S C 2.221 176.900 174.600 0.132 0.000 1.033 280 S CA 1.670 59.945 58.200 0.126 0.000 1.010 280 S CB -0.522 62.730 63.200 0.087 0.000 0.891 280 S HN 0.843 nan 8.310 nan 0.000 0.442 281 A N -0.014 122.906 122.820 0.167 0.000 1.933 281 A HA 0.014 4.336 4.320 0.003 0.000 0.218 281 A C 1.873 179.516 177.584 0.100 0.000 1.175 281 A CA 1.445 53.520 52.037 0.064 0.000 0.628 281 A CB -0.922 18.049 19.000 -0.047 0.000 0.814 281 A HN 0.611 nan 8.150 nan 0.000 0.444 282 F N -1.114 118.993 119.950 0.263 0.000 2.456 282 F HA 0.258 4.786 4.527 0.002 0.000 0.298 282 F C 1.849 177.718 175.800 0.115 0.000 1.104 282 F CA 1.087 59.219 58.000 0.220 0.000 1.435 282 F CB 0.293 39.411 39.000 0.197 0.000 1.078 282 F HN 0.410 nan 8.300 nan 0.000 0.546 283 G N -1.448 107.499 108.800 0.245 0.000 3.141 283 G HA2 0.312 4.273 3.960 0.003 0.000 0.140 283 G HA3 0.312 4.273 3.960 0.003 0.000 0.140 283 G C -0.766 174.189 174.900 0.093 0.000 1.162 283 G CA 0.159 45.346 45.100 0.145 0.000 1.485 283 G HN 0.245 nan 8.290 nan 0.000 0.713 284 S N -0.744 115.002 115.700 0.076 0.000 2.618 284 S HA 0.599 5.071 4.470 0.003 0.000 0.277 284 S C 0.964 175.596 174.600 0.053 0.000 1.138 284 S CA -0.356 57.871 58.200 0.045 0.000 0.844 284 S CB 1.520 64.722 63.200 0.003 0.000 1.127 284 S HN 0.527 nan 8.310 nan 0.000 0.474 285 L N 0.592 121.835 121.223 0.034 0.000 2.189 285 L HA -0.137 4.204 4.340 0.003 0.000 0.214 285 L C 2.757 179.677 176.870 0.083 0.000 1.097 285 L CA 1.800 56.673 54.840 0.054 0.000 0.764 285 L CB -0.805 41.269 42.059 0.024 0.000 0.900 285 L HN 0.951 nan 8.230 nan 0.000 0.436 286 A N -1.290 121.534 122.820 0.007 0.000 2.119 286 A HA -0.015 4.307 4.320 0.003 0.000 0.216 286 A C 1.489 179.120 177.584 0.077 0.000 1.152 286 A CA 0.535 52.608 52.037 0.059 0.000 0.708 286 A CB -0.079 18.876 19.000 -0.074 0.000 0.805 286 A HN 0.231 nan 8.150 nan 0.000 0.460 287 M N 0.255 119.874 119.600 0.031 0.000 3.690 287 M HA 0.426 4.908 4.480 0.003 0.000 0.209 287 M C -0.352 175.936 176.300 -0.020 0.000 1.403 287 M CA 0.562 55.851 55.300 -0.017 0.000 1.621 287 M CB -0.898 31.701 32.600 -0.001 0.000 1.056 287 M HN 0.507 nan 8.290 nan 0.000 0.593 288 M N 1.072 120.669 119.600 -0.005 0.000 2.322 288 M HA 0.384 4.865 4.480 0.003 0.000 0.286 288 M C -0.647 175.663 176.300 0.016 0.000 1.111 288 M CA -0.244 55.057 55.300 0.002 0.000 0.941 288 M CB 2.112 34.740 32.600 0.048 0.000 1.671 288 M HN 0.355 nan 8.290 nan 0.000 0.470 289 S N 2.468 118.187 115.700 0.033 0.000 2.616 289 S HA 0.784 5.255 4.470 0.003 0.000 0.277 289 S C -0.498 174.174 174.600 0.119 0.000 1.234 289 S CA -0.611 57.667 58.200 0.130 0.000 1.028 289 S CB 1.755 65.087 63.200 0.219 0.000 0.988 289 S HN 0.700 nan 8.310 nan 0.000 0.522 290 S N 0.964 116.749 115.700 0.142 0.000 2.720 290 S HA 0.552 5.024 4.470 0.003 0.000 0.278 290 S C -1.533 173.111 174.600 0.073 0.000 1.172 290 S CA -0.601 57.648 58.200 0.082 0.000 1.019 290 S CB 1.062 64.275 63.200 0.022 0.000 1.049 290 S HN 1.190 nan 8.310 nan 0.000 0.483 291 V N 6.544 126.477 119.914 0.032 0.000 2.577 291 V HA 0.671 4.792 4.120 0.003 0.000 0.303 291 V C -0.942 175.110 176.094 -0.070 0.000 1.042 291 V CA -0.886 61.325 62.300 -0.149 0.000 0.872 291 V CB 1.641 33.306 31.823 -0.262 0.000 0.998 291 V HN 0.879 nan 8.190 nan 0.000 0.423 292 L N 7.884 129.029 121.223 -0.131 0.000 2.313 292 L HA 0.544 4.885 4.340 0.003 0.000 0.282 292 L C -0.502 176.328 176.870 -0.066 0.000 1.092 292 L CA 0.601 55.384 54.840 -0.095 0.000 0.831 292 L CB 1.280 43.279 42.059 -0.099 0.000 1.159 292 L HN 0.515 nan 8.230 nan 0.000 0.442 293 V N 5.381 125.285 119.914 -0.017 0.000 2.311 293 V HA 0.359 4.481 4.120 0.003 0.000 0.275 293 V C 0.300 176.290 176.094 -0.173 0.000 1.022 293 V CA -0.335 61.915 62.300 -0.082 0.000 0.830 293 V CB 1.019 32.990 31.823 0.248 0.000 1.012 293 V HN 0.901 nan 8.190 nan 0.000 0.452 294 S N 7.294 122.802 115.700 -0.320 0.000 2.562 294 S HA 0.438 4.909 4.470 0.003 0.000 0.275 294 S C -1.090 173.238 174.600 -0.454 0.000 1.281 294 S CA -1.299 56.735 58.200 -0.276 0.000 1.045 294 S CB 1.528 64.654 63.200 -0.124 0.000 0.962 294 S HN 0.580 nan 8.310 nan 0.000 0.503 295 P HA 0.004 nan 4.420 nan 0.000 0.230 295 P C 0.008 176.702 177.300 -1.011 0.000 1.158 295 P CA 0.884 63.455 63.100 -0.882 0.000 0.769 295 P CB -0.179 30.659 31.700 -1.437 0.000 0.807 296 Y N -0.664 119.301 120.300 -0.559 0.000 2.468 296 Y HA 0.425 4.976 4.550 0.003 0.000 0.268 296 Y C 1.923 177.310 175.900 -0.855 0.000 1.177 296 Y CA 0.323 58.017 58.100 -0.677 0.000 1.265 296 Y CB -0.445 37.554 38.460 -0.769 0.000 1.103 296 Y HN 0.063 nan 8.280 nan 0.000 0.522 297 G N -1.215 107.217 108.800 -0.615 0.000 2.157 297 G HA2 -0.293 3.669 3.960 0.003 0.000 0.239 297 G HA3 -0.293 3.669 3.960 0.003 0.000 0.239 297 G C -0.246 174.429 174.900 -0.375 0.000 0.982 297 G CA -0.253 44.593 45.100 -0.424 0.000 0.650 297 G HN 0.247 nan 8.290 nan 0.000 0.527 298 Y N -0.481 119.692 120.300 -0.211 0.000 2.326 298 Y HA 0.765 5.316 4.550 0.003 0.000 0.324 298 Y C 0.530 176.136 175.900 -0.488 0.000 1.291 298 Y CA -1.747 56.254 58.100 -0.166 0.000 1.348 298 Y CB 0.469 38.898 38.460 -0.052 0.000 1.294 298 Y HN 0.051 nan 8.280 nan 0.000 0.525 299 F N -0.038 120.041 119.950 0.216 0.000 2.578 299 F HA 0.420 4.948 4.527 0.002 0.000 0.311 299 F C -0.323 175.503 175.800 0.043 0.000 1.094 299 F CA -1.060 56.983 58.000 0.072 0.000 0.923 299 F CB 2.151 41.225 39.000 0.124 0.000 1.230 299 F HN 0.403 nan 8.300 nan 0.000 0.450 300 E N 2.733 122.950 120.200 0.028 0.000 2.241 300 E HA 0.322 4.674 4.350 0.003 0.000 0.263 300 E C -1.986 174.523 176.600 -0.150 0.000 0.882 300 E CA -0.595 55.815 56.400 0.018 0.000 0.769 300 E CB 1.500 31.194 29.700 -0.009 0.000 1.185 300 E HN 0.620 nan 8.360 nan 0.000 0.415 301 Y N 2.304 122.648 120.300 0.073 0.000 2.342 301 Y HA 0.305 4.856 4.550 0.002 0.000 0.334 301 Y C 0.546 176.458 175.900 0.020 0.000 1.067 301 Y CA -0.354 57.783 58.100 0.062 0.000 1.128 301 Y CB 1.484 39.975 38.460 0.051 0.000 1.200 301 Y HN 0.498 nan 8.280 nan 0.000 0.464 302 E N 1.081 121.362 120.200 0.136 0.000 2.449 302 E HA 0.840 5.192 4.350 0.003 0.000 0.278 302 E C -1.682 174.946 176.600 0.047 0.000 0.992 302 E CA -1.482 54.953 56.400 0.058 0.000 0.807 302 E CB 1.544 31.229 29.700 -0.025 0.000 1.350 302 E HN 0.591 nan 8.360 nan 0.000 0.462 303 A N 0.426 123.225 122.820 -0.036 0.000 2.340 303 A HA 0.597 4.918 4.320 0.003 0.000 0.268 303 A C 0.721 178.175 177.584 -0.215 0.000 1.100 303 A CA 0.183 52.111 52.037 -0.183 0.000 0.803 303 A CB 0.780 19.504 19.000 -0.460 0.000 1.043 303 A HN 0.788 nan 8.150 nan 0.000 0.488 304 A N 1.120 123.847 122.820 -0.155 0.000 2.132 304 A HA 0.276 4.597 4.320 0.003 0.000 0.213 304 A C 0.960 178.518 177.584 -0.043 0.000 1.154 304 A CA 1.177 53.167 52.037 -0.078 0.000 0.753 304 A CB -0.745 18.245 19.000 -0.016 0.000 0.826 304 A HN 1.084 nan 8.150 nan 0.000 0.469 305 H N -2.130 116.942 119.070 0.003 0.000 2.417 305 H HA 0.692 5.249 4.556 0.002 0.000 0.325 305 H C 0.799 176.115 175.328 -0.021 0.000 1.549 305 H CA -0.493 55.550 56.048 -0.007 0.000 1.476 305 H CB -0.211 29.549 29.762 -0.004 0.000 1.732 305 H HN 0.080 nan 8.280 nan 0.000 0.695 306 G N -1.795 107.158 108.800 0.254 0.000 2.671 306 G HA2 0.337 4.298 3.960 0.003 0.000 0.275 306 G HA3 0.337 4.298 3.960 0.003 0.000 0.275 306 G C 0.337 175.323 174.900 0.144 0.000 1.368 306 G CA -0.347 44.824 45.100 0.117 0.000 1.044 306 G HN 0.921 nan 8.290 nan 0.000 0.543 307 T N -2.185 112.378 114.554 0.016 0.000 3.188 307 T HA 0.199 4.551 4.350 0.003 0.000 0.250 307 T C 0.660 175.315 174.700 -0.075 0.000 1.077 307 T CA 0.406 62.482 62.100 -0.040 0.000 0.967 307 T CB -0.433 68.371 68.868 -0.107 0.000 1.006 307 T HN 1.355 nan 8.240 nan 0.000 0.552 308 V N 1.130 120.991 119.914 -0.089 0.000 5.825 308 V HA -0.342 3.779 4.120 0.003 0.000 0.234 308 V C 1.709 177.723 176.094 -0.132 0.000 0.670 308 V CA 1.135 63.327 62.300 -0.180 0.000 0.559 308 V CB -2.975 28.664 31.823 -0.307 0.000 0.240 308 V HN 0.756 nan 8.190 nan 0.000 0.545 309 Q N 1.674 121.392 119.800 -0.136 0.000 2.112 309 Q HA -0.248 4.093 4.340 0.003 0.000 0.206 309 Q C 2.350 178.127 176.000 -0.372 0.000 0.987 309 Q CA 2.570 58.228 55.803 -0.242 0.000 0.858 309 Q CB 0.082 28.716 28.738 -0.173 0.000 0.905 309 Q HN 0.855 nan 8.270 nan 0.000 0.420 310 R N -1.106 119.322 120.500 -0.120 0.000 2.090 310 R HA -0.080 4.262 4.340 0.003 0.000 0.228 310 R C 2.224 178.634 176.300 0.183 0.000 1.110 310 R CA 1.447 57.578 56.100 0.051 0.000 0.973 310 R CB -0.331 30.059 30.300 0.149 0.000 0.869 310 R HN 0.558 nan 8.270 nan 0.000 0.440 311 H N -1.185 117.892 119.070 0.011 0.000 2.387 311 H HA -0.171 4.387 4.556 0.002 0.000 0.299 311 H C 1.818 177.220 175.328 0.124 0.000 1.090 311 H CA 1.171 57.257 56.048 0.064 0.000 1.332 311 H CB -0.013 29.781 29.762 0.053 0.000 1.386 311 H HN 0.186 nan 8.280 nan 0.000 0.516 312 Y N 1.355 121.684 120.300 0.049 0.000 2.128 312 Y HA -0.332 4.220 4.550 0.003 0.000 0.284 312 Y C 1.930 177.924 175.900 0.157 0.000 1.154 312 Y CA 1.313 59.433 58.100 0.033 0.000 1.149 312 Y CB -0.669 37.723 38.460 -0.113 0.000 0.976 312 Y HN 0.131 nan 8.280 nan 0.000 0.505 313 Y N 0.098 120.444 120.300 0.077 0.000 2.207 313 Y HA -0.264 4.288 4.550 0.003 0.000 0.287 313 Y C 2.535 178.416 175.900 -0.032 0.000 1.156 313 Y CA 1.251 59.327 58.100 -0.041 0.000 1.182 313 Y CB -1.167 37.313 38.460 0.033 0.000 0.979 313 Y HN 0.190 nan 8.280 nan 0.000 0.521 314 Q N -0.715 119.192 119.800 0.179 0.000 2.050 314 Q HA -0.210 4.131 4.340 0.003 0.000 0.202 314 Q C 2.343 178.393 176.000 0.084 0.000 0.980 314 Q CA 1.653 57.519 55.803 0.105 0.000 0.840 314 Q CB -1.013 27.770 28.738 0.075 0.000 0.898 314 Q HN 0.642 nan 8.270 nan 0.000 0.424 315 H N 0.621 119.703 119.070 0.020 0.000 2.319 315 H HA -0.096 4.462 4.556 0.003 0.000 0.297 315 H C 2.005 177.299 175.328 -0.055 0.000 1.097 315 H CA 1.371 57.424 56.048 0.008 0.000 1.285 315 H CB 0.011 29.819 29.762 0.077 0.000 1.368 315 H HN 0.170 nan 8.280 nan 0.000 0.495 316 L N 0.472 121.599 121.223 -0.162 0.000 2.265 316 L HA -0.160 4.181 4.340 0.003 0.000 0.215 316 L C 2.273 179.062 176.870 -0.135 0.000 1.117 316 L CA 1.166 55.886 54.840 -0.201 0.000 0.782 316 L CB -0.176 41.761 42.059 -0.203 0.000 0.914 316 L HN 0.198 nan 8.230 nan 0.000 0.441 317 K N -0.135 120.214 120.400 -0.085 0.000 2.444 317 K HA 0.137 4.459 4.320 0.003 0.000 0.193 317 K C 1.134 177.690 176.600 -0.074 0.000 1.024 317 K CA 0.550 56.801 56.287 -0.061 0.000 1.077 317 K CB 0.312 32.798 32.500 -0.023 0.000 0.833 317 K HN 0.360 nan 8.250 nan 0.000 0.517 318 G N 1.740 110.467 108.800 -0.122 0.000 2.131 318 G HA2 -0.238 3.723 3.960 0.003 0.000 0.223 318 G HA3 -0.238 3.723 3.960 0.003 0.000 0.223 318 G C -0.442 174.421 174.900 -0.062 0.000 0.990 318 G CA -0.300 44.732 45.100 -0.112 0.000 0.671 318 G HN 0.301 nan 8.290 nan 0.000 0.521 319 E N 0.430 120.607 120.200 -0.039 0.000 2.266 319 E HA 0.599 4.951 4.350 0.003 0.000 0.277 319 E C 0.874 177.502 176.600 0.047 0.000 1.018 319 E CA -0.763 55.640 56.400 0.005 0.000 0.840 319 E CB 0.575 30.282 29.700 0.011 0.000 1.082 319 E HN 0.236 nan 8.360 nan 0.000 0.395 320 R N 1.231 121.760 120.500 0.048 0.000 2.539 320 R HA 0.276 4.617 4.340 0.003 0.000 0.275 320 R C 0.049 176.377 176.300 0.046 0.000 1.077 320 R CA -0.123 56.022 56.100 0.073 0.000 1.097 320 R CB 0.719 31.055 30.300 0.061 0.000 1.018 320 R HN 0.707 nan 8.270 nan 0.000 0.483 321 T N -2.880 111.708 114.554 0.058 0.000 2.916 321 T HA 0.282 4.633 4.350 0.003 0.000 0.292 321 T C -0.065 174.639 174.700 0.007 0.000 1.064 321 T CA -0.733 61.353 62.100 -0.024 0.000 1.011 321 T CB 1.893 70.740 68.868 -0.036 0.000 1.152 321 T HN 0.276 nan 8.240 nan 0.000 0.510 322 S N 1.238 116.912 115.700 -0.043 0.000 2.514 322 S HA 0.412 4.883 4.470 0.003 0.000 0.179 322 S C -0.280 174.362 174.600 0.070 0.000 1.409 322 S CA -0.594 57.614 58.200 0.013 0.000 1.138 322 S CB -0.804 62.391 63.200 -0.008 0.000 1.217 322 S HN 0.790 nan 8.310 nan 0.000 0.493 323 T N 3.579 118.219 114.554 0.144 0.000 2.749 323 T HA 0.210 4.561 4.350 0.003 0.000 0.295 323 T C 0.236 174.974 174.700 0.063 0.000 0.936 323 T CA -0.475 61.750 62.100 0.209 0.000 1.060 323 T CB 0.387 69.415 68.868 0.266 0.000 0.904 323 T HN 0.426 nan 8.240 nan 0.000 0.500 324 N N 5.130 123.820 118.700 -0.016 0.000 2.416 324 N HA 0.068 4.810 4.740 0.003 0.000 0.271 324 N C -1.498 174.021 175.510 0.015 0.000 1.245 324 N CA -1.857 51.138 53.050 -0.092 0.000 0.940 324 N CB 0.897 39.309 38.487 -0.124 0.000 1.175 324 N HN 0.321 nan 8.380 nan 0.000 0.483 325 P HA 0.054 nan 4.420 nan 0.000 0.261 325 P C 0.994 178.468 177.300 0.291 0.000 1.352 325 P CA -0.005 63.235 63.100 0.234 0.000 0.891 325 P CB 0.502 32.371 31.700 0.282 0.000 1.383 326 V N 1.053 121.106 119.914 0.231 0.000 2.358 326 V HA -0.214 3.908 4.120 0.003 0.000 0.246 326 V C 2.739 179.000 176.094 0.278 0.000 1.047 326 V CA 2.324 64.783 62.300 0.265 0.000 1.035 326 V CB -1.326 30.576 31.823 0.132 0.000 0.658 326 V HN 0.157 nan 8.190 nan 0.000 0.452 327 A N -0.329 122.641 122.820 0.251 0.000 1.969 327 A HA -0.111 4.210 4.320 0.003 0.000 0.218 327 A C 2.179 179.950 177.584 0.312 0.000 1.169 327 A CA 1.506 53.691 52.037 0.246 0.000 0.635 327 A CB -0.437 18.714 19.000 0.252 0.000 0.810 327 A HN 0.515 nan 8.150 nan 0.000 0.445 328 L N -0.664 120.784 121.223 0.375 0.000 2.056 328 L HA -0.165 4.176 4.340 0.003 0.000 0.207 328 L C 2.464 179.622 176.870 0.481 0.000 1.078 328 L CA 1.206 56.330 54.840 0.473 0.000 0.749 328 L CB -0.644 41.741 42.059 0.544 0.000 0.901 328 L HN 0.363 nan 8.230 nan 0.000 0.433 329 I N -1.207 119.613 120.570 0.417 0.000 2.163 329 I HA -0.335 3.837 4.170 0.003 0.000 0.243 329 I C 2.445 178.784 176.117 0.371 0.000 1.085 329 I CA 1.618 63.140 61.300 0.369 0.000 1.347 329 I CB -0.391 37.812 38.000 0.339 0.000 1.044 329 I HN 0.127 nan 8.210 nan 0.000 0.408 330 Y N 0.804 121.225 120.300 0.202 0.000 2.352 330 Y HA -0.136 4.415 4.550 0.002 0.000 0.292 330 Y C 2.530 178.525 175.900 0.158 0.000 1.136 330 Y CA 0.854 59.049 58.100 0.159 0.000 1.227 330 Y CB -0.719 37.829 38.460 0.146 0.000 0.991 330 Y HN 0.123 nan 8.280 nan 0.000 0.545 331 A N -0.766 122.249 122.820 0.325 0.000 1.858 331 A HA -0.210 4.112 4.320 0.003 0.000 0.216 331 A C 1.995 179.610 177.584 0.053 0.000 1.190 331 A CA 1.584 53.753 52.037 0.221 0.000 0.617 331 A CB -1.300 17.835 19.000 0.224 0.000 0.827 331 A HN 0.601 nan 8.150 nan 0.000 0.443 332 W N 0.567 121.890 121.300 0.038 0.000 2.333 332 W HA -0.203 4.458 4.660 0.002 0.000 0.316 332 W C 3.029 179.485 176.519 -0.105 0.000 1.215 332 W CA 2.571 59.872 57.345 -0.073 0.000 1.278 332 W CB -0.720 28.654 29.460 -0.143 0.000 1.154 332 W HN 0.496 nan 8.180 nan 0.000 0.486 333 T N -3.015 111.626 114.554 0.146 0.000 2.867 333 T HA -0.016 4.336 4.350 0.003 0.000 0.268 333 T C 1.940 176.541 174.700 -0.164 0.000 1.057 333 T CA 1.336 63.429 62.100 -0.011 0.000 1.136 333 T CB -1.054 67.735 68.868 -0.131 0.000 0.874 333 T HN 0.179 nan 8.240 nan 0.000 0.466 334 G N 1.305 109.972 108.800 -0.221 0.000 2.421 334 G HA2 0.069 4.031 3.960 0.003 0.000 0.216 334 G HA3 0.069 4.031 3.960 0.003 0.000 0.216 334 G C 1.910 176.051 174.900 -1.266 0.000 1.171 334 G CA 0.819 45.596 45.100 -0.539 0.000 0.775 334 G HN 0.731 nan 8.290 nan 0.000 0.543 335 A N 0.573 122.782 122.820 -1.018 0.000 1.873 335 A HA 0.133 4.454 4.320 0.003 0.000 0.215 335 A C 2.441 179.839 177.584 -0.309 0.000 1.186 335 A CA 1.232 52.847 52.037 -0.704 0.000 0.616 335 A CB -0.470 18.374 19.000 -0.260 0.000 0.823 335 A HN 0.332 nan 8.150 nan 0.000 0.442 336 L N -0.883 120.250 121.223 -0.151 0.000 2.083 336 L HA -0.190 4.152 4.340 0.003 0.000 0.209 336 L C 2.787 179.610 176.870 -0.079 0.000 1.083 336 L CA 1.694 56.509 54.840 -0.042 0.000 0.752 336 L CB -0.447 41.646 42.059 0.056 0.000 0.899 336 L HN 0.494 nan 8.230 nan 0.000 0.433 337 R N 0.882 121.296 120.500 -0.144 0.000 2.073 337 R HA -0.243 4.099 4.340 0.003 0.000 0.234 337 R C 2.350 178.572 176.300 -0.130 0.000 1.134 337 R CA 1.976 58.002 56.100 -0.123 0.000 0.952 337 R CB -0.079 30.134 30.300 -0.144 0.000 0.850 337 R HN 0.099 nan 8.270 nan 0.000 0.433 338 K N 0.228 120.508 120.400 -0.200 0.000 2.057 338 K HA -0.150 4.172 4.320 0.003 0.000 0.207 338 K C 2.268 178.824 176.600 -0.073 0.000 1.049 338 K CA 1.167 57.356 56.287 -0.163 0.000 0.931 338 K CB -0.156 32.245 32.500 -0.166 0.000 0.714 338 K HN -0.038 nan 8.250 nan 0.000 0.440 339 R N 0.411 120.887 120.500 -0.040 0.000 2.094 339 R HA -0.059 4.282 4.340 0.003 0.000 0.239 339 R C 2.280 178.583 176.300 0.004 0.000 1.137 339 R CA 2.115 58.221 56.100 0.011 0.000 0.943 339 R CB -1.433 28.875 30.300 0.013 0.000 0.850 339 R HN 0.450 nan 8.270 nan 0.000 0.433 340 G N 0.369 109.160 108.800 -0.014 0.000 2.432 340 G HA2 -0.266 3.696 3.960 0.003 0.000 0.219 340 G HA3 -0.266 3.696 3.960 0.003 0.000 0.219 340 G C 1.438 176.333 174.900 -0.008 0.000 1.135 340 G CA 0.720 45.815 45.100 -0.008 0.000 0.767 340 G HN 0.502 nan 8.290 nan 0.000 0.550 341 E N 0.213 120.400 120.200 -0.023 0.000 2.028 341 E HA -0.070 4.282 4.350 0.003 0.000 0.191 341 E C 2.553 179.152 176.600 -0.002 0.000 0.988 341 E CA 0.580 56.966 56.400 -0.023 0.000 0.799 341 E CB -0.220 29.449 29.700 -0.052 0.000 0.755 341 E HN 0.439 nan 8.360 nan 0.000 0.447 342 L N 1.004 122.233 121.223 0.009 0.000 2.079 342 L HA -0.203 4.138 4.340 0.003 0.000 0.210 342 L C 1.829 178.726 176.870 0.045 0.000 1.081 342 L CA 1.190 56.056 54.840 0.044 0.000 0.752 342 L CB -0.325 41.782 42.059 0.081 0.000 0.896 342 L HN 0.104 nan 8.230 nan 0.000 0.433 343 D N -0.208 120.214 120.400 0.036 0.000 2.349 343 D HA 0.061 4.702 4.640 0.003 0.000 0.215 343 D C 1.480 177.794 176.300 0.024 0.000 1.016 343 D CA 0.935 54.956 54.000 0.035 0.000 0.870 343 D CB 0.228 41.046 40.800 0.031 0.000 0.917 343 D HN 0.338 nan 8.370 nan 0.000 0.524 344 G N 1.798 110.608 108.800 0.016 0.000 2.246 344 G HA2 -0.253 3.708 3.960 0.003 0.000 0.273 344 G HA3 -0.253 3.708 3.960 0.003 0.000 0.273 344 G C 0.396 175.301 174.900 0.008 0.000 1.055 344 G CA 0.740 45.846 45.100 0.011 0.000 0.851 344 G HN 0.392 nan 8.290 nan 0.000 0.500 345 T N -1.839 112.719 114.554 0.006 0.000 3.332 345 T HA 0.649 5.001 4.350 0.003 0.000 0.385 345 T C -0.936 173.765 174.700 0.002 0.000 1.695 345 T CA -1.079 61.023 62.100 0.004 0.000 1.397 345 T CB 2.157 71.026 68.868 0.002 0.000 1.100 345 T HN 0.089 nan 8.240 nan 0.000 0.669 346 P HA 0.055 nan 4.420 nan 0.000 0.233 346 P C 0.610 177.915 177.300 0.009 0.000 1.167 346 P CA 0.514 63.614 63.100 0.001 0.000 0.770 346 P CB 0.329 32.028 31.700 -0.003 0.000 0.837 347 D N 0.020 120.428 120.400 0.014 0.000 2.144 347 D HA -0.126 4.515 4.640 0.003 0.000 0.199 347 D C 1.948 178.281 176.300 0.055 0.000 0.984 347 D CA 0.668 54.686 54.000 0.030 0.000 0.834 347 D CB -0.782 40.033 40.800 0.026 0.000 0.955 347 D HN 0.072 nan 8.370 nan 0.000 0.465 348 L N 0.991 122.233 121.223 0.032 0.000 1.989 348 L HA -0.201 4.140 4.340 0.003 0.000 0.211 348 L C 2.282 179.195 176.870 0.072 0.000 1.071 348 L CA 1.597 56.460 54.840 0.038 0.000 0.749 348 L CB -0.792 41.267 42.059 -0.001 0.000 0.890 348 L HN 0.089 nan 8.230 nan 0.000 0.431 349 C N -0.676 118.640 119.300 0.027 0.000 2.413 349 C HA -0.188 4.274 4.460 0.003 0.000 0.276 349 C C 2.974 177.968 174.990 0.007 0.000 1.236 349 C CA 0.686 59.706 59.018 0.004 0.000 1.735 349 C CB -1.801 25.929 27.740 -0.017 0.000 2.031 349 C HN 0.728 nan 8.230 nan 0.000 0.474 350 A N 0.087 122.917 122.820 0.016 0.000 1.892 350 A HA -0.257 4.065 4.320 0.003 0.000 0.218 350 A C 1.983 179.563 177.584 -0.006 0.000 1.188 350 A CA 2.058 54.093 52.037 -0.002 0.000 0.631 350 A CB -0.981 18.024 19.000 0.007 0.000 0.822 350 A HN 0.591 nan 8.150 nan 0.000 0.447 351 F N 0.416 120.316 119.950 -0.084 0.000 2.126 351 F HA -0.255 4.274 4.527 0.003 0.000 0.299 351 F C 2.425 178.147 175.800 -0.130 0.000 1.096 351 F CA 1.783 59.717 58.000 -0.111 0.000 1.255 351 F CB -0.505 38.442 39.000 -0.088 0.000 0.997 351 F HN 0.312 nan 8.300 nan 0.000 0.479 352 C N 0.694 120.015 119.300 0.035 0.000 2.429 352 C HA -0.175 4.287 4.460 0.003 0.000 0.277 352 C C 2.479 177.339 174.990 -0.217 0.000 1.262 352 C CA 1.162 60.136 59.018 -0.073 0.000 1.733 352 C CB -1.141 26.587 27.740 -0.021 0.000 2.010 352 C HN 0.500 nan 8.230 nan 0.000 0.483 353 D N 0.942 121.240 120.400 -0.170 0.000 2.133 353 D HA -0.105 4.537 4.640 0.003 0.000 0.195 353 D C 2.298 178.466 176.300 -0.220 0.000 0.997 353 D CA 1.577 55.477 54.000 -0.167 0.000 0.840 353 D CB -0.445 40.288 40.800 -0.112 0.000 0.947 353 D HN 0.427 nan 8.370 nan 0.000 0.452 354 S N 0.395 115.914 115.700 -0.301 0.000 2.355 354 S HA -0.099 4.373 4.470 0.003 0.000 0.222 354 S C 1.836 176.183 174.600 -0.420 0.000 1.031 354 S CA 0.267 58.254 58.200 -0.355 0.000 0.993 354 S CB -0.244 62.691 63.200 -0.443 0.000 0.859 354 S HN 0.150 nan 8.310 nan 0.000 0.453 355 L N 2.306 123.167 121.223 -0.603 0.000 2.083 355 L HA -0.044 4.298 4.340 0.003 0.000 0.209 355 L C 1.961 178.655 176.870 -0.294 0.000 1.083 355 L CA 1.736 56.270 54.840 -0.509 0.000 0.752 355 L CB -0.922 40.784 42.059 -0.590 0.000 0.899 355 L HN 0.271 nan 8.230 nan 0.000 0.433 356 E N -0.351 119.659 120.200 -0.317 0.000 2.051 356 E HA -0.214 4.138 4.350 0.003 0.000 0.192 356 E C 2.174 178.744 176.600 -0.050 0.000 0.991 356 E CA 1.235 57.472 56.400 -0.272 0.000 0.799 356 E CB -0.324 29.106 29.700 -0.449 0.000 0.748 356 E HN 0.645 nan 8.360 nan 0.000 0.449 357 A N 1.148 123.912 122.820 -0.093 0.000 1.933 357 A HA -0.166 4.156 4.320 0.003 0.000 0.218 357 A C 2.173 179.731 177.584 -0.043 0.000 1.175 357 A CA 1.030 53.039 52.037 -0.047 0.000 0.628 357 A CB -0.557 18.396 19.000 -0.079 0.000 0.814 357 A HN 0.141 nan 8.150 nan 0.000 0.444 358 I N -0.371 120.138 120.570 -0.102 0.000 2.226 358 I HA -0.233 3.939 4.170 0.003 0.000 0.245 358 I C 2.605 178.693 176.117 -0.049 0.000 1.100 358 I CA 1.728 62.966 61.300 -0.103 0.000 1.374 358 I CB -0.579 37.311 38.000 -0.184 0.000 1.057 358 I HN 0.281 nan 8.210 nan 0.000 0.413 359 T N 1.362 115.915 114.554 -0.002 0.000 2.635 359 T HA -0.172 4.180 4.350 0.003 0.000 0.267 359 T C 1.945 176.757 174.700 0.187 0.000 1.040 359 T CA 1.354 63.526 62.100 0.119 0.000 1.156 359 T CB -0.166 68.865 68.868 0.272 0.000 0.863 359 T HN 0.110 nan 8.240 nan 0.000 0.430 360 I N 1.694 122.365 120.570 0.168 0.000 2.142 360 I HA -0.138 4.034 4.170 0.003 0.000 0.240 360 I C 2.756 178.940 176.117 0.112 0.000 1.078 360 I CA 1.492 62.879 61.300 0.145 0.000 1.343 360 I CB -1.357 36.717 38.000 0.125 0.000 1.046 360 I HN 0.493 nan 8.210 nan 0.000 0.405 361 E N 0.533 120.777 120.200 0.073 0.000 2.110 361 E HA -0.274 4.078 4.350 0.003 0.000 0.193 361 E C 2.479 179.132 176.600 0.088 0.000 0.988 361 E CA 1.693 58.129 56.400 0.060 0.000 0.804 361 E CB -0.347 29.365 29.700 0.021 0.000 0.745 361 E HN 0.498 nan 8.360 nan 0.000 0.458 362 C N 0.499 119.850 119.300 0.084 0.000 2.413 362 C HA -0.114 4.348 4.460 0.003 0.000 0.277 362 C C 2.701 177.849 174.990 0.262 0.000 1.228 362 C CA 0.959 60.056 59.018 0.131 0.000 1.731 362 C CB -1.122 26.628 27.740 0.016 0.000 2.042 362 C HN 0.569 nan 8.230 nan 0.000 0.468 363 I N 0.650 121.384 120.570 0.274 0.000 2.226 363 I HA -0.197 3.974 4.170 0.003 0.000 0.245 363 I C 2.587 178.798 176.117 0.156 0.000 1.100 363 I CA 1.978 63.430 61.300 0.252 0.000 1.374 363 I CB -0.621 37.507 38.000 0.214 0.000 1.057 363 I HN 0.462 nan 8.210 nan 0.000 0.413 364 E N 0.282 120.561 120.200 0.131 0.000 2.204 364 E HA -0.158 4.194 4.350 0.003 0.000 0.195 364 E C 2.113 178.765 176.600 0.087 0.000 0.990 364 E CA 1.210 57.665 56.400 0.092 0.000 0.821 364 E CB -0.037 29.711 29.700 0.079 0.000 0.750 364 E HN 0.358 nan 8.360 nan 0.000 0.477 365 S N -0.746 115.033 115.700 0.131 0.000 2.555 365 S HA 0.037 4.508 4.470 0.003 0.000 0.230 365 S C 1.294 175.933 174.600 0.065 0.000 0.978 365 S CA 0.654 58.949 58.200 0.157 0.000 0.934 365 S CB 0.423 63.797 63.200 0.291 0.000 0.766 365 S HN 0.533 nan 8.310 nan 0.000 0.533 366 G N 0.373 109.176 108.800 0.004 0.000 2.134 366 G HA2 -0.232 3.729 3.960 0.003 0.000 0.209 366 G HA3 -0.232 3.729 3.960 0.003 0.000 0.209 366 G C -0.345 174.312 174.900 -0.405 0.000 0.993 366 G CA -0.490 44.496 45.100 -0.190 0.000 0.669 366 G HN 0.496 nan 8.290 nan 0.000 0.519 367 Y N 0.756 121.122 120.300 0.111 0.000 2.402 367 Y HA 0.738 5.290 4.550 0.002 0.000 0.332 367 Y C 0.749 176.808 175.900 0.264 0.000 0.960 367 Y CA -0.433 57.761 58.100 0.157 0.000 1.228 367 Y CB 0.998 39.540 38.460 0.137 0.000 1.120 367 Y HN 0.478 nan 8.280 nan 0.000 0.491 368 M N 0.237 120.001 119.600 0.273 0.000 2.732 368 M HA 0.596 5.078 4.480 0.003 0.000 0.272 368 M C -1.008 175.282 176.300 -0.018 0.000 1.203 368 M CA -0.954 54.413 55.300 0.113 0.000 0.841 368 M CB 2.019 34.644 32.600 0.042 0.000 1.685 368 M HN 0.406 nan 8.290 nan 0.000 0.492 369 T N -1.041 113.376 114.554 -0.228 0.000 2.788 369 T HA 0.460 4.812 4.350 0.003 0.000 0.287 369 T C 1.149 175.803 174.700 -0.077 0.000 1.007 369 T CA -0.028 61.978 62.100 -0.158 0.000 1.005 369 T CB 0.921 69.638 68.868 -0.252 0.000 1.012 369 T HN 0.926 nan 8.240 nan 0.000 0.530 370 G N 0.685 109.463 108.800 -0.037 0.000 2.422 370 G HA2 -0.198 3.763 3.960 0.003 0.000 0.218 370 G HA3 -0.198 3.763 3.960 0.003 0.000 0.218 370 G C 1.272 176.166 174.900 -0.011 0.000 1.140 370 G CA 0.887 45.978 45.100 -0.015 0.000 0.775 370 G HN 0.942 nan 8.290 nan 0.000 0.545 371 D N 1.224 121.617 120.400 -0.012 0.000 2.123 371 D HA -0.162 4.480 4.640 0.003 0.000 0.196 371 D C 2.367 178.657 176.300 -0.015 0.000 0.992 371 D CA 0.853 54.847 54.000 -0.009 0.000 0.833 371 D CB -0.692 40.097 40.800 -0.019 0.000 0.954 371 D HN 0.412 nan 8.370 nan 0.000 0.455 372 L N 0.210 121.414 121.223 -0.032 0.000 2.209 372 L HA 0.125 4.467 4.340 0.003 0.000 0.207 372 L C 2.891 179.754 176.870 -0.011 0.000 1.094 372 L CA 0.706 55.534 54.840 -0.020 0.000 0.790 372 L CB -0.472 41.568 42.059 -0.032 0.000 0.932 372 L HN 0.035 nan 8.230 nan 0.000 0.447 373 A N 0.462 123.272 122.820 -0.017 0.000 1.940 373 A HA -0.232 4.089 4.320 0.003 0.000 0.219 373 A C 2.355 179.934 177.584 -0.009 0.000 1.176 373 A CA 1.523 53.552 52.037 -0.013 0.000 0.631 373 A CB -0.530 18.461 19.000 -0.014 0.000 0.814 373 A HN 0.305 nan 8.150 nan 0.000 0.446 374 R N -0.612 119.884 120.500 -0.006 0.000 2.241 374 R HA -0.061 4.280 4.340 0.003 0.000 0.224 374 R C 1.468 177.766 176.300 -0.003 0.000 1.101 374 R CA 1.556 57.654 56.100 -0.003 0.000 0.995 374 R CB -0.290 30.010 30.300 -0.000 0.000 0.870 374 R HN 0.861 nan 8.270 nan 0.000 0.463 375 I N -3.695 116.875 120.570 -0.001 0.000 4.442 375 I HA 0.206 4.377 4.170 0.003 0.000 0.331 375 I C 0.532 176.652 176.117 0.006 0.000 1.364 375 I CA -0.740 60.561 61.300 0.002 0.000 1.207 375 I CB -0.062 37.941 38.000 0.006 0.000 1.298 375 I HN -0.089 nan 8.210 nan 0.000 0.463 376 C N 1.069 120.372 119.300 0.005 0.000 2.580 376 C HA 0.616 5.078 4.460 0.003 0.000 0.371 376 C C 0.156 175.148 174.990 0.004 0.000 1.308 376 C CA -0.104 58.919 59.018 0.009 0.000 2.428 376 C CB 0.540 28.284 27.740 0.007 0.000 2.529 376 C HN 0.498 nan 8.230 nan 0.000 0.657 377 E N 1.970 122.174 120.200 0.008 0.000 2.281 377 E HA 0.452 4.804 4.350 0.003 0.000 0.266 377 E C -2.372 174.233 176.600 0.007 0.000 0.893 377 E CA -1.127 55.276 56.400 0.005 0.000 0.798 377 E CB 2.057 31.761 29.700 0.006 0.000 1.245 377 E HN 0.692 nan 8.360 nan 0.000 0.410 378 P HA 0.177 nan 4.420 nan 0.000 0.277 378 P C -0.513 176.779 177.300 -0.013 0.000 1.276 378 P CA -0.497 62.600 63.100 -0.005 0.000 0.788 378 P CB 0.515 32.211 31.700 -0.007 0.000 1.114 379 A N 0.080 122.889 122.820 -0.018 0.000 2.507 379 A HA 0.403 4.725 4.320 0.003 0.000 0.235 379 A C 0.789 178.346 177.584 -0.045 0.000 1.070 379 A CA 0.171 52.192 52.037 -0.025 0.000 0.768 379 A CB -0.867 18.119 19.000 -0.023 0.000 1.011 379 A HN 0.695 nan 8.150 nan 0.000 0.502 380 A N 1.114 123.903 122.820 -0.053 0.000 2.507 380 A HA 0.364 4.685 4.320 0.003 0.000 0.235 380 A C 1.042 178.547 177.584 -0.132 0.000 1.070 380 A CA 0.261 52.242 52.037 -0.092 0.000 0.768 380 A CB -0.171 18.787 19.000 -0.070 0.000 1.011 380 A HN 0.776 nan 8.150 nan 0.000 0.502 381 I N -0.354 120.066 120.570 -0.252 0.000 2.400 381 I HA 0.039 4.211 4.170 0.003 0.000 0.248 381 I C 1.033 177.028 176.117 -0.204 0.000 1.109 381 I CA 1.187 62.325 61.300 -0.270 0.000 1.425 381 I CB 0.014 37.754 38.000 -0.433 0.000 1.094 381 I HN 0.545 nan 8.210 nan 0.000 0.425 382 K N 0.533 120.784 120.400 -0.247 0.000 2.535 382 K HA 0.422 4.744 4.320 0.003 0.000 0.250 382 K C -1.315 175.294 176.600 0.016 0.000 0.948 382 K CA -0.469 55.792 56.287 -0.043 0.000 0.796 382 K CB 2.906 35.480 32.500 0.123 0.000 1.216 382 K HN -0.280 nan 8.250 nan 0.000 0.432 383 V N 5.753 125.688 119.914 0.035 0.000 2.322 383 V HA 0.241 4.362 4.120 0.003 0.000 0.258 383 V C 0.070 176.211 176.094 0.079 0.000 1.074 383 V CA -0.602 61.723 62.300 0.042 0.000 0.909 383 V CB 0.059 31.891 31.823 0.016 0.000 1.090 383 V HN 0.589 nan 8.190 nan 0.000 0.486 384 L N 4.503 125.801 121.223 0.125 0.000 2.350 384 L HA 0.444 4.785 4.340 0.003 0.000 0.275 384 L C 0.526 177.468 176.870 0.119 0.000 1.099 384 L CA -0.674 54.266 54.840 0.166 0.000 0.808 384 L CB 1.199 43.434 42.059 0.294 0.000 1.149 384 L HN 0.670 nan 8.230 nan 0.000 0.442 385 D N 0.786 121.255 120.400 0.115 0.000 2.377 385 D HA 0.076 4.717 4.640 0.003 0.000 0.245 385 D C 0.873 177.259 176.300 0.143 0.000 1.196 385 D CA -0.535 53.522 54.000 0.096 0.000 0.962 385 D CB 0.957 41.803 40.800 0.077 0.000 1.127 385 D HN 0.390 nan 8.370 nan 0.000 0.471 386 S N 0.006 115.786 115.700 0.133 0.000 2.368 386 S HA -0.205 4.267 4.470 0.003 0.000 0.226 386 S C 1.965 176.693 174.600 0.213 0.000 1.044 386 S CA 1.139 59.446 58.200 0.178 0.000 1.062 386 S CB -0.527 62.767 63.200 0.157 0.000 0.931 386 S HN 0.557 nan 8.310 nan 0.000 0.440 387 I N 1.350 122.017 120.570 0.162 0.000 2.163 387 I HA -0.228 3.944 4.170 0.003 0.000 0.243 387 I C 2.568 178.761 176.117 0.128 0.000 1.085 387 I CA 1.386 62.767 61.300 0.134 0.000 1.347 387 I CB -0.311 37.755 38.000 0.110 0.000 1.044 387 I HN 0.356 nan 8.210 nan 0.000 0.408 388 E N 0.039 120.322 120.200 0.139 0.000 2.051 388 E HA -0.267 4.085 4.350 0.003 0.000 0.192 388 E C 2.082 178.772 176.600 0.150 0.000 0.991 388 E CA 1.472 57.948 56.400 0.127 0.000 0.799 388 E CB -0.251 29.530 29.700 0.135 0.000 0.748 388 E HN 0.398 nan 8.360 nan 0.000 0.449 389 F N 1.513 121.506 119.950 0.071 0.000 2.095 389 F HA -0.220 4.308 4.527 0.002 0.000 0.298 389 F C 2.027 177.864 175.800 0.062 0.000 1.104 389 F CA 1.476 59.523 58.000 0.077 0.000 1.232 389 F CB -0.122 38.932 39.000 0.090 0.000 0.987 389 F HN -0.079 nan 8.300 nan 0.000 0.475 390 I N -0.004 120.639 120.570 0.121 0.000 2.252 390 I HA -0.288 3.883 4.170 0.003 0.000 0.245 390 I C 2.021 178.110 176.117 -0.047 0.000 1.102 390 I CA 1.414 62.724 61.300 0.016 0.000 1.385 390 I CB -0.622 37.449 38.000 0.119 0.000 1.064 390 I HN 0.097 nan 8.210 nan 0.000 0.414 391 D N 0.570 120.965 120.400 -0.007 0.000 2.123 391 D HA -0.233 4.408 4.640 0.003 0.000 0.196 391 D C 2.002 178.261 176.300 -0.069 0.000 0.992 391 D CA 1.260 55.248 54.000 -0.021 0.000 0.833 391 D CB -0.197 40.606 40.800 0.006 0.000 0.954 391 D HN 0.275 nan 8.370 nan 0.000 0.455 392 E N 0.851 120.980 120.200 -0.117 0.000 2.051 392 E HA -0.122 4.230 4.350 0.003 0.000 0.192 392 E C 2.271 178.738 176.600 -0.221 0.000 0.991 392 E CA 0.819 57.111 56.400 -0.180 0.000 0.799 392 E CB -0.424 29.154 29.700 -0.203 0.000 0.748 392 E HN 0.279 nan 8.360 nan 0.000 0.449 393 L N -0.633 120.409 121.223 -0.301 0.000 2.083 393 L HA -0.030 4.311 4.340 0.003 0.000 0.209 393 L C 2.504 179.284 176.870 -0.149 0.000 1.083 393 L CA 1.129 55.813 54.840 -0.260 0.000 0.752 393 L CB -0.931 40.947 42.059 -0.301 0.000 0.899 393 L HN 0.274 nan 8.230 nan 0.000 0.433 394 G N 0.767 109.521 108.800 -0.077 0.000 2.459 394 G HA2 -0.334 3.628 3.960 0.003 0.000 0.217 394 G HA3 -0.334 3.628 3.960 0.003 0.000 0.217 394 G C 1.640 176.567 174.900 0.045 0.000 1.183 394 G CA 1.091 46.214 45.100 0.039 0.000 0.776 394 G HN 0.371 nan 8.290 nan 0.000 0.552 395 K N 0.486 120.877 120.400 -0.016 0.000 2.044 395 K HA -0.154 4.167 4.320 0.003 0.000 0.210 395 K C 2.621 179.191 176.600 -0.050 0.000 1.049 395 K CA 1.496 57.767 56.287 -0.027 0.000 0.927 395 K CB -0.247 32.218 32.500 -0.060 0.000 0.713 395 K HN 0.263 nan 8.250 nan 0.000 0.443 396 R N 0.449 120.889 120.500 -0.100 0.000 2.096 396 R HA -0.087 4.255 4.340 0.003 0.000 0.235 396 R C 2.511 178.724 176.300 -0.145 0.000 1.127 396 R CA 1.534 57.560 56.100 -0.123 0.000 0.968 396 R CB -0.464 29.747 30.300 -0.150 0.000 0.861 396 R HN 0.255 nan 8.270 nan 0.000 0.440 397 L N 0.638 121.750 121.223 -0.185 0.000 2.017 397 L HA -0.236 4.105 4.340 0.003 0.000 0.208 397 L C 2.566 179.332 176.870 -0.173 0.000 1.073 397 L CA 1.529 56.165 54.840 -0.340 0.000 0.745 397 L CB -0.360 41.309 42.059 -0.648 0.000 0.894 397 L HN 0.210 nan 8.230 nan 0.000 0.432 398 Q N -0.450 119.386 119.800 0.061 0.000 2.084 398 Q HA -0.269 4.072 4.340 0.003 0.000 0.202 398 Q C 1.856 177.887 176.000 0.053 0.000 0.978 398 Q CA 1.463 57.364 55.803 0.162 0.000 0.844 398 Q CB -0.061 28.777 28.738 0.167 0.000 0.898 398 Q HN 0.297 nan 8.270 nan 0.000 0.426 399 Q N 0.181 119.979 119.800 -0.003 0.000 2.476 399 Q HA -0.038 4.304 4.340 0.003 0.000 0.215 399 Q C 0.444 176.422 176.000 -0.036 0.000 0.966 399 Q CA 0.787 56.577 55.803 -0.022 0.000 0.976 399 Q CB -0.026 28.689 28.738 -0.037 0.000 0.988 399 Q HN 0.399 nan 8.270 nan 0.000 0.526 400 L N -0.823 120.378 121.223 -0.038 0.000 3.039 400 L HA 0.235 4.577 4.340 0.003 0.000 0.269 400 L C -0.418 176.446 176.870 -0.009 0.000 1.169 400 L CA -0.330 54.483 54.840 -0.045 0.000 0.986 400 L CB 0.003 42.005 42.059 -0.095 0.000 1.377 400 L HN 0.194 nan 8.230 nan 0.000 0.575 401 N N 2.434 121.152 118.700 0.030 0.000 2.527 401 N HA -0.172 4.570 4.740 0.003 0.000 0.293 401 N C -0.383 175.187 175.510 0.100 0.000 1.283 401 N CA 0.836 53.937 53.050 0.084 0.000 0.702 401 N CB -0.418 38.103 38.487 0.057 0.000 0.937 401 N HN 0.278 nan 8.380 nan 0.000 0.536 402 K N 0.000 120.498 120.400 0.164 0.000 2.780 402 K HA 0.000 4.322 4.320 0.003 0.000 0.191 402 K CA 0.000 56.345 56.287 0.096 0.000 0.838 402 K CB 0.000 32.367 32.500 -0.222 0.000 1.064 402 K HN 0.000 nan 8.250 nan 0.000 0.543