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 1xrt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKLIVKNGY VIDPSQNLEG EFDILVENGK IKKIDKNILV PEAEIIDAKG DATA SEQUENCE LIVCPGFIDI HVHLRDPGQT YKEDIESGSR CAVAGGFTTI VCMPNTNPPI DATA SEQUENCE DNTTVVNYIL QKSKSVGLCR VLPTGTITKG RKGKEIADFY SLKEAGCVAF DATA SEQUENCE TDDGSPVMDS SVMRKALELA SQLGVPIMDH CEDDKLAYXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXAE EIQIARDGIL AQRTGGHVHI QHVSTKLSLE IIEFFKEKGV DATA SEQUENCE KITCEVNPNH LLXXXXXXXX XXXXXXXXXX XXXXEDRLAL IEGVKRGIID DATA SEQUENCE CFATDHAPHQ TXXXXXXXXX XXGIIGLQTA LPSALELYRK GIISLKKLIE DATA SEQUENCE MFTINPARII GVDLGTLKLG SPADITIFDP NKEWILNEET NLSKSRNTPL DATA SEQUENCE WGKVLKGKVI YTIKDGKMVY KD 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 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 L N 0.853 122.062 121.223 -0.023 0.000 2.375 2 L HA 0.150 4.490 4.340 -0.001 0.000 0.215 2 L C 0.635 177.489 176.870 -0.025 0.000 1.108 2 L CA 0.796 55.623 54.840 -0.022 0.000 0.830 2 L CB 0.010 42.057 42.059 -0.019 0.000 0.959 2 L HN 0.517 nan 8.230 nan 0.000 0.457 3 K N 0.527 120.909 120.400 -0.029 0.000 2.482 3 K HA 0.627 4.946 4.320 -0.001 0.000 0.257 3 K C -1.556 175.019 176.600 -0.042 0.000 0.969 3 K CA -0.928 55.339 56.287 -0.033 0.000 0.842 3 K CB 2.965 35.447 32.500 -0.031 0.000 1.359 3 K HN -0.232 nan 8.250 nan 0.000 0.441 4 L N 1.643 122.837 121.223 -0.048 0.000 2.365 4 L HA 0.551 4.890 4.340 -0.001 0.000 0.273 4 L C -1.486 175.347 176.870 -0.061 0.000 1.000 4 L CA -0.555 54.247 54.840 -0.062 0.000 0.819 4 L CB 1.477 43.492 42.059 -0.074 0.000 1.284 4 L HN 0.628 nan 8.230 nan 0.000 0.418 5 I N 5.614 126.144 120.570 -0.067 0.000 2.382 5 I HA 0.354 4.524 4.170 -0.001 0.000 0.286 5 I C -0.636 175.433 176.117 -0.080 0.000 1.002 5 I CA -0.955 60.309 61.300 -0.060 0.000 1.135 5 I CB 1.711 39.684 38.000 -0.045 0.000 1.288 5 I HN 0.229 nan 8.210 nan 0.000 0.448 6 V N 6.998 126.864 119.914 -0.080 0.000 2.372 6 V HA 0.229 4.348 4.120 -0.001 0.000 0.261 6 V C 0.332 176.393 176.094 -0.055 0.000 1.055 6 V CA -0.429 61.815 62.300 -0.093 0.000 0.930 6 V CB 0.113 31.880 31.823 -0.095 0.000 1.031 6 V HN 0.647 nan 8.190 nan 0.000 0.479 7 K N 4.060 124.428 120.400 -0.053 0.000 2.164 7 K HA 0.494 4.814 4.320 -0.001 0.000 0.258 7 K C 0.378 176.967 176.600 -0.018 0.000 0.951 7 K CA -0.688 55.582 56.287 -0.028 0.000 0.844 7 K CB 0.990 33.474 32.500 -0.028 0.000 1.099 7 K HN 0.615 nan 8.250 nan 0.000 0.435 8 N N -0.730 117.966 118.700 -0.008 0.000 2.965 8 N HA -0.134 4.605 4.740 -0.001 0.000 0.232 8 N C 0.115 175.627 175.510 0.004 0.000 0.913 8 N CA 1.299 54.346 53.050 -0.005 0.000 0.981 8 N CB -1.374 37.111 38.487 -0.004 0.000 1.077 8 N HN 0.850 nan 8.380 nan 0.000 0.589 9 G N -0.859 107.943 108.800 0.003 0.000 2.580 9 G HA2 0.399 4.358 3.960 -0.001 0.000 0.278 9 G HA3 0.399 4.358 3.960 -0.001 0.000 0.278 9 G C -0.859 174.064 174.900 0.039 0.000 1.212 9 G CA -0.347 44.763 45.100 0.016 0.000 0.939 9 G HN 0.208 nan 8.290 nan 0.000 0.513 10 Y N 1.037 121.297 120.300 -0.066 0.000 2.434 10 Y HA 0.446 4.996 4.550 -0.001 0.000 0.341 10 Y C 0.048 175.930 175.900 -0.029 0.000 0.965 10 Y CA -0.555 57.509 58.100 -0.060 0.000 1.205 10 Y CB 0.764 39.179 38.460 -0.075 0.000 1.121 10 Y HN 0.222 nan 8.280 nan 0.000 0.507 11 V N 8.041 127.770 119.914 -0.308 0.000 2.546 11 V HA 0.277 4.397 4.120 -0.001 0.000 0.284 11 V C 0.024 176.000 176.094 -0.197 0.000 1.050 11 V CA -0.354 61.864 62.300 -0.137 0.000 0.981 11 V CB 1.025 32.860 31.823 0.020 0.000 0.990 11 V HN 0.598 nan 8.190 nan 0.000 0.474 12 I N 3.919 124.465 120.570 -0.039 0.000 2.500 12 I HA 0.394 4.563 4.170 -0.001 0.000 0.286 12 I C -1.151 175.001 176.117 0.057 0.000 1.063 12 I CA -0.292 61.023 61.300 0.024 0.000 1.062 12 I CB 1.989 40.064 38.000 0.124 0.000 1.223 12 I HN 0.519 nan 8.210 nan 0.000 0.435 13 D N 8.551 128.974 120.400 0.039 0.000 2.378 13 D HA 0.354 4.993 4.640 -0.001 0.000 0.265 13 D C -2.053 174.272 176.300 0.043 0.000 1.229 13 D CA -2.110 51.914 54.000 0.040 0.000 0.914 13 D CB 1.937 42.741 40.800 0.007 0.000 1.140 13 D HN 0.084 nan 8.370 nan 0.000 0.516 14 P HA -0.148 nan 4.420 nan 0.000 0.218 14 P C 1.447 178.772 177.300 0.041 0.000 1.148 14 P CA 1.044 64.179 63.100 0.058 0.000 0.822 14 P CB 0.183 31.926 31.700 0.072 0.000 0.784 15 S N -0.915 114.808 115.700 0.038 0.000 2.442 15 S HA -0.192 4.278 4.470 -0.001 0.000 0.236 15 S C 1.647 176.255 174.600 0.013 0.000 1.007 15 S CA 1.081 59.297 58.200 0.026 0.000 0.965 15 S CB -0.979 62.237 63.200 0.027 0.000 0.773 15 S HN 0.264 nan 8.310 nan 0.000 0.504 16 Q N 0.441 120.246 119.800 0.007 0.000 2.179 16 Q HA 0.276 4.616 4.340 -0.001 0.000 0.213 16 Q C -0.156 175.843 176.000 -0.001 0.000 0.833 16 Q CA -0.211 55.588 55.803 -0.006 0.000 0.990 16 Q CB 0.140 28.862 28.738 -0.027 0.000 1.132 16 Q HN 0.570 nan 8.270 nan 0.000 0.493 17 N N 1.323 120.033 118.700 0.015 0.000 2.710 17 N HA -0.210 4.530 4.740 -0.001 0.000 0.249 17 N C -1.188 174.338 175.510 0.026 0.000 1.059 17 N CA 0.428 53.494 53.050 0.026 0.000 0.720 17 N CB -1.010 37.491 38.487 0.024 0.000 0.983 17 N HN 0.420 nan 8.380 nan 0.000 0.544 18 L N 0.557 121.789 121.223 0.015 0.000 2.296 18 L HA 0.558 4.898 4.340 -0.001 0.000 0.286 18 L C -0.158 176.734 176.870 0.036 0.000 1.023 18 L CA -0.467 54.377 54.840 0.006 0.000 0.812 18 L CB 0.868 42.890 42.059 -0.062 0.000 1.223 18 L HN 0.340 nan 8.230 nan 0.000 0.421 19 E N 4.070 124.322 120.200 0.086 0.000 2.375 19 E HA 0.795 5.144 4.350 -0.001 0.000 0.280 19 E C -1.035 175.547 176.600 -0.029 0.000 0.972 19 E CA -0.648 55.743 56.400 -0.014 0.000 0.782 19 E CB 2.065 31.768 29.700 0.004 0.000 1.229 19 E HN 0.866 nan 8.360 nan 0.000 0.439 20 G N 1.464 109.959 108.800 -0.508 0.000 2.337 20 G HA2 0.099 4.059 3.960 -0.001 0.000 0.298 20 G HA3 0.099 4.059 3.960 -0.001 0.000 0.298 20 G C -1.527 172.838 174.900 -0.892 0.000 1.335 20 G CA -0.973 43.708 45.100 -0.698 0.000 0.875 20 G HN 0.498 nan 8.290 nan 0.000 0.579 21 E N 0.331 120.092 120.200 -0.731 0.000 1.932 21 E HA 0.458 4.808 4.350 -0.001 0.000 0.275 21 E C -1.043 175.174 176.600 -0.640 0.000 1.159 21 E CA 0.287 56.417 56.400 -0.451 0.000 0.905 21 E CB 0.326 29.906 29.700 -0.200 0.000 1.059 21 E HN 0.234 nan 8.360 nan 0.000 0.400 22 F N 0.875 120.768 119.950 -0.094 0.000 2.599 22 F HA 0.272 4.799 4.527 -0.001 0.000 0.311 22 F C 0.291 176.051 175.800 -0.067 0.000 1.076 22 F CA -1.249 56.705 58.000 -0.078 0.000 0.937 22 F CB 1.451 40.393 39.000 -0.098 0.000 1.282 22 F HN 0.126 nan 8.300 nan 0.000 0.460 23 D N 1.572 122.066 120.400 0.157 0.000 2.283 23 D HA 0.508 5.148 4.640 -0.001 0.000 0.248 23 D C -0.325 175.998 176.300 0.038 0.000 1.072 23 D CA 0.095 54.134 54.000 0.065 0.000 0.929 23 D CB 1.392 42.212 40.800 0.033 0.000 1.182 23 D HN 0.258 nan 8.370 nan 0.000 0.433 24 I N 1.412 121.980 120.570 -0.002 0.000 2.406 24 I HA 0.207 4.376 4.170 -0.001 0.000 0.290 24 I C -0.757 175.338 176.117 -0.036 0.000 0.999 24 I CA -1.073 60.210 61.300 -0.027 0.000 1.124 24 I CB 1.731 39.709 38.000 -0.036 0.000 1.289 24 I HN 0.010 nan 8.210 nan 0.000 0.441 25 L N 8.319 129.519 121.223 -0.038 0.000 2.282 25 L HA 0.571 4.911 4.340 -0.001 0.000 0.288 25 L C -0.721 176.125 176.870 -0.041 0.000 1.033 25 L CA -0.263 54.553 54.840 -0.038 0.000 0.807 25 L CB 1.523 43.562 42.059 -0.033 0.000 1.209 25 L HN 0.307 nan 8.230 nan 0.000 0.423 26 V N 5.193 125.082 119.914 -0.042 0.000 2.495 26 V HA 0.609 4.728 4.120 -0.001 0.000 0.298 26 V C -0.515 175.557 176.094 -0.036 0.000 1.031 26 V CA -0.605 61.671 62.300 -0.040 0.000 0.871 26 V CB 1.634 33.429 31.823 -0.045 0.000 0.988 26 V HN 0.842 nan 8.190 nan 0.000 0.432 27 E N 3.620 123.801 120.200 -0.031 0.000 2.356 27 E HA 0.443 4.793 4.350 -0.001 0.000 0.275 27 E C -0.640 175.946 176.600 -0.024 0.000 0.904 27 E CA -0.978 55.405 56.400 -0.027 0.000 0.757 27 E CB 1.632 31.317 29.700 -0.025 0.000 1.232 27 E HN 0.574 nan 8.360 nan 0.000 0.442 28 N N 0.812 119.499 118.700 -0.022 0.000 2.725 28 N HA -0.216 4.523 4.740 -0.001 0.000 0.249 28 N C 0.659 176.158 175.510 -0.019 0.000 1.103 28 N CA 1.423 54.461 53.050 -0.019 0.000 0.707 28 N CB -1.139 37.337 38.487 -0.017 0.000 1.043 28 N HN 1.069 nan 8.380 nan 0.000 0.553 29 G N -1.132 107.655 108.800 -0.022 0.000 2.168 29 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.257 29 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.257 29 G C 0.017 174.904 174.900 -0.021 0.000 0.997 29 G CA 1.243 46.330 45.100 -0.021 0.000 0.708 29 G HN 0.579 nan 8.290 nan 0.000 0.520 30 K N -0.441 119.945 120.400 -0.023 0.000 2.385 30 K HA 0.615 4.934 4.320 -0.001 0.000 0.248 30 K C 0.335 176.918 176.600 -0.027 0.000 0.955 30 K CA -1.330 54.944 56.287 -0.023 0.000 0.816 30 K CB 1.602 34.090 32.500 -0.020 0.000 1.250 30 K HN -0.016 nan 8.250 nan 0.000 0.434 31 I N 3.127 123.680 120.570 -0.028 0.000 2.581 31 I HA -0.052 4.117 4.170 -0.001 0.000 0.285 31 I C 1.114 177.210 176.117 -0.036 0.000 1.129 31 I CA 0.505 61.784 61.300 -0.035 0.000 1.397 31 I CB 0.467 38.445 38.000 -0.037 0.000 1.399 31 I HN 0.680 nan 8.210 nan 0.000 0.537 32 K N 6.501 126.878 120.400 -0.038 0.000 2.262 32 K HA 0.172 4.491 4.320 -0.001 0.000 0.200 32 K C 0.342 176.916 176.600 -0.044 0.000 1.058 32 K CA 0.992 57.257 56.287 -0.037 0.000 0.974 32 K CB 0.548 33.029 32.500 -0.033 0.000 0.910 32 K HN 0.574 nan 8.250 nan 0.000 0.484 33 K N 0.042 120.412 120.400 -0.050 0.000 2.562 33 K HA 0.331 4.650 4.320 -0.001 0.000 0.267 33 K C -1.629 174.925 176.600 -0.075 0.000 0.938 33 K CA -0.535 55.715 56.287 -0.061 0.000 0.840 33 K CB 1.203 33.675 32.500 -0.047 0.000 1.390 33 K HN 0.021 nan 8.250 nan 0.000 0.428 34 I N 2.768 123.268 120.570 -0.116 0.000 2.439 34 I HA 0.364 4.533 4.170 -0.001 0.000 0.285 34 I C -1.099 174.898 176.117 -0.200 0.000 1.021 34 I CA -0.615 60.587 61.300 -0.162 0.000 1.091 34 I CB 1.841 39.690 38.000 -0.251 0.000 1.242 34 I HN 0.637 nan 8.210 nan 0.000 0.439 35 D N 5.127 125.490 120.400 -0.063 0.000 2.648 35 D HA 0.277 4.917 4.640 -0.001 0.000 0.244 35 D C -1.035 175.392 176.300 0.211 0.000 1.244 35 D CA -0.633 53.388 54.000 0.034 0.000 0.772 35 D CB 2.199 43.002 40.800 0.005 0.000 1.379 35 D HN 0.207 nan 8.370 nan 0.000 0.428 36 K N 1.271 121.833 120.400 0.271 0.000 2.382 36 K HA 0.189 4.509 4.320 -0.001 0.000 0.275 36 K C 0.024 176.670 176.600 0.078 0.000 1.009 36 K CA -0.167 56.219 56.287 0.166 0.000 0.970 36 K CB 0.157 32.721 32.500 0.106 0.000 0.934 36 K HN 0.559 nan 8.250 nan 0.000 0.479 37 N N 1.813 120.540 118.700 0.045 0.000 2.671 37 N HA -0.195 4.545 4.740 -0.001 0.000 0.261 37 N C -1.297 174.224 175.510 0.017 0.000 1.053 37 N CA 0.354 53.417 53.050 0.022 0.000 0.732 37 N CB -1.158 37.339 38.487 0.016 0.000 0.887 37 N HN 0.485 nan 8.380 nan 0.000 0.546 38 I N 1.095 121.673 120.570 0.013 0.000 2.342 38 I HA 0.358 4.527 4.170 -0.001 0.000 0.291 38 I C 0.124 176.238 176.117 -0.006 0.000 1.010 38 I CA -0.825 60.476 61.300 0.003 0.000 1.308 38 I CB 1.123 39.122 38.000 -0.001 0.000 1.400 38 I HN 0.213 nan 8.210 nan 0.000 0.488 39 L N 8.990 130.208 121.223 -0.008 0.000 2.476 39 L HA 0.627 4.967 4.340 -0.001 0.000 0.269 39 L C -0.806 176.056 176.870 -0.012 0.000 0.965 39 L CA -0.443 54.390 54.840 -0.011 0.000 0.845 39 L CB 1.816 43.869 42.059 -0.010 0.000 1.259 39 L HN 0.395 nan 8.230 nan 0.000 0.403 40 V N 3.042 122.946 119.914 -0.016 0.000 2.962 40 V HA 0.851 4.970 4.120 -0.001 0.000 0.313 40 V C -2.592 173.492 176.094 -0.017 0.000 1.099 40 V CA -1.453 60.837 62.300 -0.016 0.000 0.971 40 V CB 1.563 33.375 31.823 -0.018 0.000 1.028 40 V HN 0.733 nan 8.190 nan 0.000 0.430 41 P HA 0.331 nan 4.420 nan 0.000 0.274 41 P C -0.194 177.095 177.300 -0.018 0.000 1.246 41 P CA 0.153 63.243 63.100 -0.016 0.000 0.795 41 P CB 0.549 32.241 31.700 -0.013 0.000 1.006 42 E N -2.506 117.683 120.200 -0.018 0.000 2.637 42 E HA -0.150 4.200 4.350 -0.001 0.000 0.265 42 E C -0.253 176.333 176.600 -0.023 0.000 1.073 42 E CA 0.449 56.837 56.400 -0.019 0.000 0.778 42 E CB -1.703 27.986 29.700 -0.017 0.000 1.362 42 E HN 0.682 nan 8.360 nan 0.000 0.413 43 A N 0.961 123.765 122.820 -0.026 0.000 2.355 43 A HA 0.540 4.860 4.320 -0.001 0.000 0.324 43 A C -0.214 177.348 177.584 -0.036 0.000 1.117 43 A CA -0.548 51.469 52.037 -0.032 0.000 0.785 43 A CB 1.447 20.427 19.000 -0.034 0.000 1.254 43 A HN 0.211 nan 8.150 nan 0.000 0.453 44 E N 1.393 121.567 120.200 -0.045 0.000 2.331 44 E HA 0.474 4.824 4.350 -0.001 0.000 0.272 44 E C -1.143 175.416 176.600 -0.067 0.000 1.036 44 E CA -0.212 56.155 56.400 -0.055 0.000 0.864 44 E CB 0.577 30.239 29.700 -0.062 0.000 1.035 44 E HN 0.539 nan 8.360 nan 0.000 0.408 45 I N 5.596 126.124 120.570 -0.070 0.000 2.406 45 I HA 0.285 4.454 4.170 -0.001 0.000 0.290 45 I C -0.368 175.681 176.117 -0.113 0.000 0.999 45 I CA -0.712 60.541 61.300 -0.079 0.000 1.124 45 I CB 1.414 39.382 38.000 -0.054 0.000 1.289 45 I HN 0.477 nan 8.210 nan 0.000 0.441 46 I N 5.314 125.785 120.570 -0.165 0.000 2.321 46 I HA 0.145 4.314 4.170 -0.001 0.000 0.291 46 I C -0.137 175.887 176.117 -0.155 0.000 0.998 46 I CA -0.397 60.751 61.300 -0.254 0.000 1.227 46 I CB 1.208 38.911 38.000 -0.495 0.000 1.368 46 I HN 0.475 nan 8.210 nan 0.000 0.466 47 D N 6.361 126.711 120.400 -0.083 0.000 2.402 47 D HA 0.242 4.882 4.640 -0.001 0.000 0.235 47 D C 0.570 176.881 176.300 0.019 0.000 1.226 47 D CA -0.080 53.907 54.000 -0.022 0.000 0.918 47 D CB 1.270 42.072 40.800 0.004 0.000 1.043 47 D HN 0.618 nan 8.370 nan 0.000 0.506 48 A N 4.512 127.332 122.820 0.000 0.000 2.370 48 A HA 0.051 4.370 4.320 -0.001 0.000 0.238 48 A C 1.070 178.667 177.584 0.022 0.000 1.289 48 A CA -0.389 51.665 52.037 0.028 0.000 0.885 48 A CB -0.336 18.661 19.000 -0.004 0.000 0.961 48 A HN 0.456 nan 8.150 nan 0.000 0.499 49 K N 0.323 120.735 120.400 0.018 0.000 2.472 49 K HA 0.237 4.556 4.320 -0.001 0.000 0.280 49 K C 1.207 177.815 176.600 0.013 0.000 1.028 49 K CA 1.057 57.352 56.287 0.013 0.000 1.045 49 K CB -0.122 32.384 32.500 0.009 0.000 0.902 49 K HN 0.788 nan 8.250 nan 0.000 0.478 50 G N 3.158 111.962 108.800 0.007 0.000 2.162 50 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.260 50 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.260 50 G C -0.110 174.781 174.900 -0.015 0.000 0.976 50 G CA 0.443 45.542 45.100 -0.002 0.000 0.655 50 G HN 0.491 nan 8.290 nan 0.000 0.533 51 L N 0.414 121.626 121.223 -0.020 0.000 2.322 51 L HA 0.665 5.004 4.340 -0.001 0.000 0.269 51 L C 0.449 177.242 176.870 -0.128 0.000 1.012 51 L CA -1.564 53.232 54.840 -0.074 0.000 0.815 51 L CB 1.405 43.449 42.059 -0.027 0.000 1.295 51 L HN -0.134 nan 8.230 nan 0.000 0.438 52 I N 2.167 122.527 120.570 -0.349 0.000 2.342 52 I HA 0.274 4.444 4.170 -0.001 0.000 0.291 52 I C -0.120 175.800 176.117 -0.329 0.000 1.010 52 I CA -0.365 60.680 61.300 -0.425 0.000 1.308 52 I CB 1.487 38.881 38.000 -1.010 0.000 1.400 52 I HN 0.155 nan 8.210 nan 0.000 0.488 53 V N 6.653 126.492 119.914 -0.125 0.000 2.409 53 V HA 0.541 4.660 4.120 -0.001 0.000 0.291 53 V C 0.091 176.184 176.094 -0.003 0.000 1.020 53 V CA -0.385 61.882 62.300 -0.056 0.000 0.848 53 V CB 1.651 33.453 31.823 -0.035 0.000 0.990 53 V HN 1.031 nan 8.190 nan 0.000 0.430 54 C N 4.127 123.450 119.300 0.038 0.000 3.332 54 C HA 0.822 5.281 4.460 -0.001 0.000 0.329 54 C C -3.107 171.926 174.990 0.072 0.000 1.434 54 C CA -2.264 56.814 59.018 0.099 0.000 1.314 54 C CB 1.848 29.731 27.740 0.239 0.000 1.664 54 C HN 0.587 nan 8.230 nan 0.000 0.457 55 P HA 0.309 nan 4.420 nan 0.000 0.268 55 P C 0.384 177.719 177.300 0.058 0.000 1.208 55 P CA 0.873 64.018 63.100 0.076 0.000 0.777 55 P CB 0.177 31.943 31.700 0.109 0.000 0.875 56 G N 1.808 110.605 108.800 -0.005 0.000 2.432 56 G HA2 0.194 4.153 3.960 -0.001 0.000 0.239 56 G HA3 0.194 4.153 3.960 -0.001 0.000 0.239 56 G C -0.506 174.450 174.900 0.093 0.000 1.291 56 G CA -0.278 44.771 45.100 -0.086 0.000 0.863 56 G HN 0.217 nan 8.290 nan 0.000 0.560 57 F N 0.259 120.142 119.950 -0.112 0.000 2.450 57 F HA 0.448 4.975 4.527 -0.001 0.000 0.339 57 F C 0.927 176.844 175.800 0.196 0.000 1.146 57 F CA -1.185 56.756 58.000 -0.099 0.000 1.267 57 F CB 0.759 39.317 39.000 -0.735 0.000 1.178 57 F HN 0.147 nan 8.300 nan 0.000 0.585 58 I N 2.071 122.981 120.570 0.567 0.000 2.439 58 I HA 0.184 4.354 4.170 -0.001 0.000 0.285 58 I C -0.869 175.529 176.117 0.469 0.000 1.021 58 I CA -0.632 60.932 61.300 0.439 0.000 1.091 58 I CB 1.792 39.937 38.000 0.242 0.000 1.242 58 I HN 0.368 nan 8.210 nan 0.000 0.439 59 D N 7.352 127.918 120.400 0.276 0.000 2.349 59 D HA 0.319 4.959 4.640 -0.001 0.000 0.232 59 D C 0.527 176.823 176.300 -0.006 0.000 1.071 59 D CA -0.413 53.602 54.000 0.024 0.000 0.832 59 D CB 1.582 42.085 40.800 -0.494 0.000 1.086 59 D HN 0.593 nan 8.370 nan 0.000 0.504 60 I N 1.212 121.800 120.570 0.031 0.000 3.855 60 I HA 0.284 4.454 4.170 -0.001 0.000 0.327 60 I C -0.020 176.106 176.117 0.016 0.000 1.359 60 I CA -0.156 61.128 61.300 -0.026 0.000 1.142 60 I CB -0.042 37.895 38.000 -0.104 0.000 1.041 60 I HN 0.293 nan 8.210 nan 0.000 0.403 61 H N 0.719 119.738 119.070 -0.085 0.000 2.895 61 H HA 0.573 5.129 4.556 -0.001 0.000 0.282 61 H C -1.867 173.389 175.328 -0.120 0.000 1.338 61 H CA -0.534 55.461 56.048 -0.089 0.000 1.595 61 H CB 1.151 30.921 29.762 0.013 0.000 1.771 61 H HN 0.101 nan 8.280 nan 0.000 0.573 62 V N 4.122 124.026 119.914 -0.016 0.000 2.656 62 V HA 0.216 4.335 4.120 -0.001 0.000 0.307 62 V C -0.306 175.682 176.094 -0.177 0.000 1.051 62 V CA -0.831 61.416 62.300 -0.087 0.000 0.893 62 V CB 1.912 33.644 31.823 -0.151 0.000 0.999 62 V HN 0.719 nan 8.190 nan 0.000 0.426 63 H N 5.585 124.690 119.070 0.059 0.000 2.685 63 H HA 0.378 4.934 4.556 -0.001 0.000 0.286 63 H C 0.421 175.762 175.328 0.022 0.000 1.102 63 H CA -0.212 55.852 56.048 0.026 0.000 1.254 63 H CB 1.568 31.313 29.762 -0.028 0.000 1.397 63 H HN 0.512 nan 8.280 nan 0.000 0.473 64 L N 2.137 123.399 121.223 0.066 0.000 2.509 64 L HA 0.024 4.363 4.340 -0.001 0.000 0.222 64 L C 0.839 177.717 176.870 0.013 0.000 1.123 64 L CA 0.138 54.995 54.840 0.028 0.000 0.856 64 L CB 0.099 42.152 42.059 -0.010 0.000 0.985 64 L HN 0.516 nan 8.230 nan 0.000 0.456 65 R N 0.290 120.800 120.500 0.015 0.000 3.776 65 R HA -0.176 4.163 4.340 -0.001 0.000 0.312 65 R C -0.492 175.795 176.300 -0.022 0.000 1.181 65 R CA 0.709 56.779 56.100 -0.048 0.000 0.836 65 R CB -2.471 27.738 30.300 -0.150 0.000 1.324 65 R HN 0.363 nan 8.270 nan 0.000 0.501 66 D N -0.067 120.361 120.400 0.047 0.000 2.616 66 D HA 0.337 4.977 4.640 -0.001 0.000 0.238 66 D C -2.494 173.923 176.300 0.196 0.000 1.354 66 D CA -1.630 52.437 54.000 0.112 0.000 0.970 66 D CB 1.906 42.771 40.800 0.109 0.000 1.369 66 D HN -0.153 nan 8.370 nan 0.000 0.585 67 P HA 0.415 nan 4.420 nan 0.000 0.276 67 P C 0.729 178.045 177.300 0.027 0.000 1.252 67 P CA 0.312 63.431 63.100 0.032 0.000 0.802 67 P CB 1.345 32.942 31.700 -0.172 0.000 1.035 68 G N 0.510 109.318 108.800 0.012 0.000 2.259 68 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.217 68 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.217 68 G C 0.302 175.213 174.900 0.018 0.000 1.001 68 G CA -0.183 44.940 45.100 0.037 0.000 0.627 68 G HN 0.577 nan 8.290 nan 0.000 0.501 69 Q N 0.785 120.523 119.800 -0.103 0.000 2.227 69 Q HA 0.232 4.572 4.340 -0.001 0.000 0.332 69 Q C 1.439 177.119 176.000 -0.534 0.000 0.878 69 Q CA 0.557 56.120 55.803 -0.400 0.000 1.120 69 Q CB 0.744 29.225 28.738 -0.429 0.000 1.315 69 Q HN 0.542 nan 8.270 nan 0.000 0.414 70 T N -2.725 111.697 114.554 -0.221 0.000 3.098 70 T HA -0.170 4.180 4.350 -0.001 0.000 0.266 70 T C 1.593 176.241 174.700 -0.086 0.000 1.145 70 T CA 0.983 63.022 62.100 -0.102 0.000 1.092 70 T CB -0.483 68.400 68.868 0.026 0.000 0.908 70 T HN 0.542 nan 8.240 nan 0.000 0.526 71 Y N 1.301 121.602 120.300 0.002 0.000 2.439 71 Y HA 0.348 4.898 4.550 -0.001 0.000 0.292 71 Y C 2.107 177.998 175.900 -0.016 0.000 1.130 71 Y CA -0.005 58.092 58.100 -0.005 0.000 1.254 71 Y CB -0.401 38.054 38.460 -0.009 0.000 1.000 71 Y HN 0.120 nan 8.280 nan 0.000 0.554 72 K N -0.191 119.962 120.400 -0.411 0.000 2.211 72 K HA 0.111 4.430 4.320 -0.001 0.000 0.201 72 K C -0.056 176.461 176.600 -0.138 0.000 1.052 72 K CA 0.955 57.094 56.287 -0.248 0.000 0.973 72 K CB 0.292 32.569 32.500 -0.373 0.000 0.766 72 K HN 0.215 nan 8.250 nan 0.000 0.466 73 E N 0.350 120.473 120.200 -0.127 0.000 2.393 73 E HA 0.057 4.407 4.350 -0.001 0.000 0.282 73 E C -2.290 174.287 176.600 -0.039 0.000 1.096 73 E CA -0.478 55.895 56.400 -0.045 0.000 0.866 73 E CB 1.165 30.860 29.700 -0.009 0.000 1.232 73 E HN 0.108 nan 8.360 nan 0.000 0.431 74 D N 1.263 121.659 120.400 -0.007 0.000 2.636 74 D HA 0.355 4.995 4.640 -0.001 0.000 0.275 74 D C 0.902 177.199 176.300 -0.005 0.000 1.130 74 D CA -0.639 53.364 54.000 0.004 0.000 1.031 74 D CB 0.159 40.972 40.800 0.023 0.000 1.451 74 D HN 0.427 nan 8.370 nan 0.000 0.505 75 I N -0.187 120.377 120.570 -0.010 0.000 2.208 75 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 75 I C 2.346 178.439 176.117 -0.041 0.000 1.097 75 I CA 1.618 62.893 61.300 -0.042 0.000 1.363 75 I CB -0.165 37.788 38.000 -0.079 0.000 1.051 75 I HN 0.591 nan 8.210 nan 0.000 0.413 76 E N 0.853 121.037 120.200 -0.026 0.000 2.031 76 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 76 E C 2.297 178.891 176.600 -0.011 0.000 0.994 76 E CA 1.918 58.307 56.400 -0.018 0.000 0.800 76 E CB 0.005 29.702 29.700 -0.005 0.000 0.752 76 E HN 0.530 nan 8.360 nan 0.000 0.447 77 S N -0.376 115.324 115.700 -0.001 0.000 2.383 77 S HA -0.050 4.419 4.470 -0.001 0.000 0.227 77 S C 2.180 176.775 174.600 -0.008 0.000 1.026 77 S CA 0.971 59.177 58.200 0.010 0.000 0.981 77 S CB -0.655 62.561 63.200 0.026 0.000 0.818 77 S HN 0.382 nan 8.310 nan 0.000 0.472 78 G N 1.183 109.963 108.800 -0.033 0.000 2.408 78 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.217 78 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.217 78 G C 1.595 176.418 174.900 -0.128 0.000 1.150 78 G CA 0.908 45.943 45.100 -0.108 0.000 0.776 78 G HN 0.580 nan 8.290 nan 0.000 0.542 79 S N 0.099 115.751 115.700 -0.080 0.000 2.382 79 S HA -0.057 4.413 4.470 -0.001 0.000 0.228 79 S C 2.375 176.950 174.600 -0.041 0.000 1.027 79 S CA 0.877 59.041 58.200 -0.061 0.000 0.991 79 S CB -0.145 63.028 63.200 -0.044 0.000 0.823 79 S HN 0.380 nan 8.310 nan 0.000 0.469 80 R N 0.116 120.600 120.500 -0.027 0.000 2.075 80 R HA -0.027 4.312 4.340 -0.001 0.000 0.232 80 R C 2.497 178.771 176.300 -0.043 0.000 1.126 80 R CA 1.442 57.536 56.100 -0.010 0.000 0.963 80 R CB -0.608 29.701 30.300 0.015 0.000 0.858 80 R HN 0.389 nan 8.270 nan 0.000 0.435 81 C N 0.028 119.300 119.300 -0.046 0.000 2.429 81 C HA -0.073 4.387 4.460 -0.001 0.000 0.277 81 C C 2.903 177.854 174.990 -0.066 0.000 1.262 81 C CA 0.763 59.752 59.018 -0.048 0.000 1.733 81 C CB -0.947 26.768 27.740 -0.041 0.000 2.010 81 C HN 0.601 nan 8.230 nan 0.000 0.483 82 A N 1.097 123.871 122.820 -0.077 0.000 1.865 82 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 82 A C 2.316 179.945 177.584 0.075 0.000 1.191 82 A CA 2.676 54.726 52.037 0.023 0.000 0.623 82 A CB -0.970 18.011 19.000 -0.032 0.000 0.826 82 A HN 0.652 nan 8.150 nan 0.000 0.444 83 V N -2.578 117.310 119.914 -0.043 0.000 2.548 83 V HA 0.049 4.168 4.120 -0.001 0.000 0.249 83 V C 2.509 178.368 176.094 -0.391 0.000 1.055 83 V CA 1.653 63.893 62.300 -0.101 0.000 1.065 83 V CB -1.438 30.380 31.823 -0.008 0.000 0.681 83 V HN 0.529 nan 8.190 nan 0.000 0.462 84 A N 1.175 123.639 122.820 -0.595 0.000 2.019 84 A HA 0.124 4.444 4.320 -0.001 0.000 0.219 84 A C 2.149 179.321 177.584 -0.687 0.000 1.164 84 A CA 1.614 52.937 52.037 -1.190 0.000 0.644 84 A CB -1.078 17.464 19.000 -0.763 0.000 0.805 84 A HN 0.800 nan 8.150 nan 0.000 0.449 85 G N -2.416 106.216 108.800 -0.280 0.000 3.284 85 G HA2 0.400 4.360 3.960 -0.001 0.000 0.236 85 G HA3 0.400 4.360 3.960 -0.001 0.000 0.236 85 G C 1.036 175.777 174.900 -0.266 0.000 1.158 85 G CA 0.430 45.469 45.100 -0.102 0.000 0.774 85 G HN 1.545 nan 8.290 nan 0.000 0.545 86 G N -0.618 107.944 108.800 -0.397 0.000 2.176 86 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.253 86 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.253 86 G C 0.105 174.583 174.900 -0.702 0.000 0.979 86 G CA -0.204 44.467 45.100 -0.714 0.000 0.641 86 G HN 0.289 nan 8.290 nan 0.000 0.530 87 F N 1.778 121.657 119.950 -0.119 0.000 2.424 87 F HA 0.483 5.009 4.527 -0.001 0.000 0.356 87 F C 1.809 177.580 175.800 -0.049 0.000 1.110 87 F CA 0.478 58.476 58.000 -0.003 0.000 1.161 87 F CB 1.592 40.609 39.000 0.029 0.000 1.115 87 F HN 0.071 nan 8.300 nan 0.000 0.507 88 T N -2.245 112.376 114.554 0.112 0.000 3.044 88 T HA 0.153 4.502 4.350 -0.001 0.000 0.250 88 T C 0.510 175.255 174.700 0.076 0.000 1.081 88 T CA 0.129 62.263 62.100 0.057 0.000 1.040 88 T CB 0.006 68.882 68.868 0.013 0.000 0.962 88 T HN 0.451 nan 8.240 nan 0.000 0.506 89 T N 2.721 117.354 114.554 0.132 0.000 2.991 89 T HA 0.644 4.993 4.350 -0.001 0.000 0.303 89 T C -0.857 173.898 174.700 0.092 0.000 1.015 89 T CA -0.849 61.303 62.100 0.087 0.000 1.007 89 T CB 1.596 70.511 68.868 0.079 0.000 1.034 89 T HN 0.488 nan 8.240 nan 0.000 0.446 90 I N -0.260 120.313 120.570 0.006 0.000 2.730 90 I HA 0.905 5.074 4.170 -0.001 0.000 0.298 90 I C -1.198 174.877 176.117 -0.071 0.000 1.089 90 I CA -1.386 59.879 61.300 -0.059 0.000 1.041 90 I CB 2.120 40.038 38.000 -0.136 0.000 1.235 90 I HN 0.240 nan 8.210 nan 0.000 0.423 91 V N 4.062 123.924 119.914 -0.087 0.000 2.384 91 V HA 0.325 4.444 4.120 -0.001 0.000 0.287 91 V C 0.287 176.309 176.094 -0.120 0.000 1.020 91 V CA -0.535 61.702 62.300 -0.104 0.000 0.850 91 V CB 1.132 32.887 31.823 -0.113 0.000 0.987 91 V HN 1.035 nan 8.190 nan 0.000 0.436 92 C N 5.638 124.864 119.300 -0.123 0.000 2.365 92 C HA 0.750 5.209 4.460 -0.001 0.000 0.351 92 C C 0.167 175.069 174.990 -0.148 0.000 1.240 92 C CA -1.033 57.909 59.018 -0.127 0.000 2.062 92 C CB 0.513 28.199 27.740 -0.089 0.000 2.387 92 C HN 0.737 nan 8.230 nan 0.000 0.537 93 M N 4.157 123.638 119.600 -0.198 0.000 2.247 93 M HA 0.316 4.795 4.480 -0.001 0.000 0.326 93 M C -1.408 174.861 176.300 -0.052 0.000 1.134 93 M CA -2.440 52.751 55.300 -0.182 0.000 1.136 93 M CB 0.605 32.979 32.600 -0.377 0.000 1.454 93 M HN 0.592 nan 8.290 nan 0.000 0.467 94 P HA 0.058 nan 4.420 nan 0.000 0.261 94 P C -0.037 177.314 177.300 0.084 0.000 1.352 94 P CA 0.293 63.406 63.100 0.022 0.000 0.891 94 P CB -0.326 31.369 31.700 -0.008 0.000 1.383 95 N N 0.480 119.273 118.700 0.155 0.000 2.484 95 N HA -0.006 4.733 4.740 -0.001 0.000 0.245 95 N C 0.188 175.875 175.510 0.295 0.000 1.184 95 N CA 0.072 53.259 53.050 0.228 0.000 0.884 95 N CB -1.174 37.498 38.487 0.307 0.000 1.182 95 N HN 0.044 nan 8.380 nan 0.000 0.493 96 T N -1.939 112.730 114.554 0.191 0.000 2.726 96 T HA 0.164 4.514 4.350 -0.001 0.000 0.294 96 T C -0.002 174.801 174.700 0.172 0.000 1.013 96 T CA -0.681 61.522 62.100 0.171 0.000 0.996 96 T CB 0.793 69.726 68.868 0.108 0.000 1.016 96 T HN 0.184 nan 8.240 nan 0.000 0.529 97 N N 1.919 120.703 118.700 0.140 0.000 2.504 97 N HA 0.424 5.163 4.740 -0.001 0.000 0.280 97 N C -2.897 172.629 175.510 0.028 0.000 1.052 97 N CA -2.040 51.069 53.050 0.098 0.000 0.887 97 N CB 1.524 40.111 38.487 0.167 0.000 1.323 97 N HN 0.412 nan 8.380 nan 0.000 0.509 98 P HA 0.316 nan 4.420 nan 0.000 0.274 98 P C -2.748 174.565 177.300 0.022 0.000 1.237 98 P CA -1.010 62.091 63.100 0.003 0.000 0.793 98 P CB 0.217 31.908 31.700 -0.015 0.000 0.977 99 P HA 0.212 nan 4.420 nan 0.000 0.274 99 P C 0.072 177.395 177.300 0.039 0.000 1.256 99 P CA -0.134 62.988 63.100 0.037 0.000 0.795 99 P CB 0.494 32.206 31.700 0.021 0.000 1.038 100 I N 1.643 122.239 120.570 0.043 0.000 2.213 100 I HA 0.056 4.226 4.170 -0.001 0.000 0.295 100 I C 0.566 176.715 176.117 0.053 0.000 1.172 100 I CA 0.383 61.706 61.300 0.039 0.000 1.443 100 I CB -0.768 37.240 38.000 0.013 0.000 1.491 100 I HN 0.311 nan 8.210 nan 0.000 0.652 101 D N 2.081 122.518 120.400 0.061 0.000 2.513 101 D HA 0.070 4.709 4.640 -0.001 0.000 0.222 101 D C -0.055 176.294 176.300 0.082 0.000 1.210 101 D CA -0.274 53.777 54.000 0.086 0.000 0.825 101 D CB 0.092 40.939 40.800 0.079 0.000 1.037 101 D HN 0.518 nan 8.370 nan 0.000 0.506 102 N N -1.773 116.967 118.700 0.066 0.000 2.610 102 N HA 0.215 4.954 4.740 -0.001 0.000 0.264 102 N C 0.653 176.195 175.510 0.054 0.000 1.348 102 N CA -0.206 52.880 53.050 0.061 0.000 0.819 102 N CB 1.077 39.592 38.487 0.047 0.000 1.521 102 N HN -0.198 nan 8.380 nan 0.000 0.497 103 T N -4.144 110.439 114.554 0.050 0.000 2.995 103 T HA -0.067 4.282 4.350 -0.001 0.000 0.269 103 T C 1.296 176.023 174.700 0.045 0.000 1.091 103 T CA 1.611 63.736 62.100 0.042 0.000 1.128 103 T CB -0.830 68.059 68.868 0.035 0.000 0.891 103 T HN 0.538 nan 8.240 nan 0.000 0.492 104 T N 2.075 116.657 114.554 0.046 0.000 2.746 104 T HA -0.056 4.293 4.350 -0.001 0.000 0.267 104 T C 2.087 176.833 174.700 0.078 0.000 1.039 104 T CA 1.397 63.528 62.100 0.052 0.000 1.142 104 T CB -0.530 68.359 68.868 0.034 0.000 0.866 104 T HN 0.295 nan 8.240 nan 0.000 0.444 105 V N 1.127 121.081 119.914 0.067 0.000 2.453 105 V HA -0.108 4.012 4.120 -0.001 0.000 0.247 105 V C 2.655 178.827 176.094 0.131 0.000 1.048 105 V CA 1.021 63.379 62.300 0.096 0.000 1.049 105 V CB -0.729 31.129 31.823 0.058 0.000 0.672 105 V HN 0.301 nan 8.190 nan 0.000 0.457 106 V N 0.830 120.788 119.914 0.073 0.000 2.287 106 V HA -0.276 3.844 4.120 -0.001 0.000 0.248 106 V C 2.371 178.491 176.094 0.042 0.000 1.053 106 V CA 2.318 64.643 62.300 0.040 0.000 1.027 106 V CB -0.854 30.977 31.823 0.013 0.000 0.646 106 V HN 0.555 nan 8.190 nan 0.000 0.447 107 N N -0.887 117.847 118.700 0.056 0.000 2.244 107 N HA -0.173 4.566 4.740 -0.001 0.000 0.183 107 N C 1.707 177.251 175.510 0.056 0.000 1.016 107 N CA 1.521 54.596 53.050 0.042 0.000 0.866 107 N CB -0.487 38.026 38.487 0.044 0.000 0.980 107 N HN 0.668 nan 8.380 nan 0.000 0.430 108 Y N 1.653 121.949 120.300 -0.006 0.000 2.081 108 Y HA -0.159 4.391 4.550 -0.001 0.000 0.280 108 Y C 2.147 178.041 175.900 -0.010 0.000 1.163 108 Y CA 1.556 59.653 58.100 -0.004 0.000 1.135 108 Y CB -0.535 37.925 38.460 0.001 0.000 0.970 108 Y HN -0.024 nan 8.280 nan 0.000 0.498 109 I N -0.367 120.136 120.570 -0.112 0.000 2.252 109 I HA -0.314 3.856 4.170 -0.001 0.000 0.245 109 I C 2.353 178.360 176.117 -0.183 0.000 1.102 109 I CA 1.194 62.372 61.300 -0.203 0.000 1.385 109 I CB -0.395 37.583 38.000 -0.036 0.000 1.064 109 I HN 0.259 nan 8.210 nan 0.000 0.414 110 L N -0.093 121.064 121.223 -0.109 0.000 2.046 110 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 110 L C 2.720 179.528 176.870 -0.103 0.000 1.077 110 L CA 1.174 55.961 54.840 -0.089 0.000 0.747 110 L CB -0.676 41.350 42.059 -0.056 0.000 0.896 110 L HN 0.314 nan 8.230 nan 0.000 0.432 111 Q N 0.049 119.779 119.800 -0.118 0.000 2.079 111 Q HA -0.147 4.192 4.340 -0.001 0.000 0.200 111 Q C 2.238 178.147 176.000 -0.153 0.000 0.974 111 Q CA 1.056 56.794 55.803 -0.110 0.000 0.840 111 Q CB -0.219 28.474 28.738 -0.074 0.000 0.898 111 Q HN 0.400 nan 8.270 nan 0.000 0.430 112 K N 0.688 120.925 120.400 -0.272 0.000 2.020 112 K HA -0.113 4.206 4.320 -0.001 0.000 0.212 112 K C 2.186 178.691 176.600 -0.159 0.000 1.050 112 K CA 1.207 57.337 56.287 -0.262 0.000 0.929 112 K CB -0.681 31.564 32.500 -0.425 0.000 0.714 112 K HN 0.106 nan 8.250 nan 0.000 0.443 113 S N 1.012 116.624 115.700 -0.146 0.000 2.374 113 S HA -0.200 4.269 4.470 -0.001 0.000 0.227 113 S C 2.025 176.582 174.600 -0.071 0.000 1.037 113 S CA 1.861 60.003 58.200 -0.096 0.000 1.024 113 S CB -0.071 63.077 63.200 -0.086 0.000 0.861 113 S HN 0.337 nan 8.310 nan 0.000 0.456 114 K N 0.458 120.816 120.400 -0.071 0.000 2.026 114 K HA -0.102 4.217 4.320 -0.001 0.000 0.208 114 K C 2.333 178.906 176.600 -0.045 0.000 1.048 114 K CA 1.815 58.071 56.287 -0.051 0.000 0.929 114 K CB -0.403 32.069 32.500 -0.047 0.000 0.713 114 K HN 0.568 nan 8.250 nan 0.000 0.439 115 S N -0.241 115.427 115.700 -0.054 0.000 2.406 115 S HA -0.071 4.398 4.470 -0.001 0.000 0.228 115 S C 2.035 176.614 174.600 -0.035 0.000 1.020 115 S CA 1.019 59.195 58.200 -0.041 0.000 0.965 115 S CB -0.309 62.865 63.200 -0.043 0.000 0.798 115 S HN 0.117 nan 8.310 nan 0.000 0.488 116 V N 1.941 121.829 119.914 -0.044 0.000 2.307 116 V HA 0.146 4.266 4.120 -0.001 0.000 0.245 116 V C 2.130 178.210 176.094 -0.023 0.000 1.045 116 V CA 1.353 63.633 62.300 -0.033 0.000 1.024 116 V CB -1.821 29.977 31.823 -0.041 0.000 0.651 116 V HN 0.813 nan 8.190 nan 0.000 0.449 117 G N -0.541 108.243 108.800 -0.027 0.000 2.221 117 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.265 117 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.265 117 G C 0.309 175.203 174.900 -0.010 0.000 1.041 117 G CA 0.917 46.005 45.100 -0.019 0.000 0.807 117 G HN 0.420 nan 8.290 nan 0.000 0.502 118 L N -0.818 120.399 121.223 -0.009 0.000 3.013 118 L HA 0.353 4.692 4.340 -0.001 0.000 0.181 118 L C 2.273 179.142 176.870 -0.000 0.000 1.369 118 L CA 0.291 55.133 54.840 0.002 0.000 1.743 118 L CB -0.801 41.261 42.059 0.006 0.000 1.790 118 L HN 0.531 nan 8.230 nan 0.000 0.899 119 C N 0.341 119.639 119.300 -0.003 0.000 2.534 119 C HA 0.556 5.016 4.460 -0.001 0.000 0.385 119 C C 0.618 175.601 174.990 -0.012 0.000 1.264 119 C CA -1.072 57.947 59.018 0.002 0.000 2.342 119 C CB 0.575 28.325 27.740 0.016 0.000 2.564 119 C HN 0.361 nan 8.230 nan 0.000 0.603 120 R N 1.581 122.078 120.500 -0.006 0.000 2.449 120 R HA 0.429 4.769 4.340 -0.001 0.000 0.296 120 R C -0.815 175.467 176.300 -0.029 0.000 1.047 120 R CA -0.248 55.841 56.100 -0.018 0.000 1.018 120 R CB -0.281 30.013 30.300 -0.010 0.000 0.962 120 R HN 0.732 nan 8.270 nan 0.000 0.428 121 V N 7.469 127.354 119.914 -0.048 0.000 2.347 121 V HA 0.320 4.440 4.120 -0.001 0.000 0.280 121 V C 0.002 176.055 176.094 -0.068 0.000 1.021 121 V CA -0.658 61.604 62.300 -0.063 0.000 0.847 121 V CB 1.145 32.923 31.823 -0.075 0.000 0.990 121 V HN 0.584 nan 8.190 nan 0.000 0.444 122 L N 8.379 129.557 121.223 -0.074 0.000 2.282 122 L HA 0.517 4.856 4.340 -0.001 0.000 0.288 122 L C -2.177 174.626 176.870 -0.111 0.000 1.033 122 L CA -1.708 53.080 54.840 -0.087 0.000 0.807 122 L CB 2.098 44.106 42.059 -0.085 0.000 1.209 122 L HN 0.402 nan 8.230 nan 0.000 0.423 123 P HA 0.223 nan 4.420 nan 0.000 0.276 123 P C -0.720 176.452 177.300 -0.212 0.000 1.244 123 P CA -0.311 62.709 63.100 -0.135 0.000 0.801 123 P CB 1.313 32.952 31.700 -0.102 0.000 1.006 124 T N -2.018 112.393 114.554 -0.237 0.000 2.932 124 T HA 0.721 5.070 4.350 -0.001 0.000 0.289 124 T C 0.333 174.828 174.700 -0.342 0.000 1.039 124 T CA -0.845 61.026 62.100 -0.381 0.000 1.024 124 T CB 1.442 70.109 68.868 -0.335 0.000 1.090 124 T HN 0.457 nan 8.240 nan 0.000 0.496 125 G N 0.719 109.185 108.800 -0.557 0.000 2.462 125 G HA2 0.571 4.530 3.960 -0.001 0.000 0.319 125 G HA3 0.571 4.530 3.960 -0.001 0.000 0.319 125 G C 0.169 175.071 174.900 0.002 0.000 1.171 125 G CA -0.664 44.325 45.100 -0.183 0.000 0.920 125 G HN 1.078 nan 8.290 nan 0.000 0.499 126 T N -1.160 113.473 114.554 0.130 0.000 2.868 126 T HA 0.258 4.608 4.350 -0.001 0.000 0.292 126 T C 1.508 176.354 174.700 0.244 0.000 1.028 126 T CA -0.542 61.643 62.100 0.143 0.000 1.059 126 T CB 1.221 70.160 68.868 0.118 0.000 0.991 126 T HN 0.250 nan 8.240 nan 0.000 0.531 127 I N 1.112 121.818 120.570 0.227 0.000 2.286 127 I HA 0.010 4.179 4.170 -0.001 0.000 0.245 127 I C 1.553 177.859 176.117 0.315 0.000 1.104 127 I CA 0.886 62.398 61.300 0.352 0.000 1.397 127 I CB -0.242 37.916 38.000 0.264 0.000 1.072 127 I HN 0.881 nan 8.210 nan 0.000 0.417 128 T N -1.771 112.891 114.554 0.181 0.000 2.924 128 T HA 0.432 4.782 4.350 -0.001 0.000 0.291 128 T C -0.326 174.432 174.700 0.096 0.000 1.045 128 T CA -1.033 61.137 62.100 0.116 0.000 1.015 128 T CB 1.919 70.828 68.868 0.069 0.000 1.103 128 T HN -0.190 nan 8.240 nan 0.000 0.496 129 K N 1.225 121.667 120.400 0.069 0.000 2.491 129 K HA 0.403 4.722 4.320 -0.001 0.000 0.279 129 K C 1.512 178.132 176.600 0.034 0.000 1.026 129 K CA 1.586 57.905 56.287 0.052 0.000 1.070 129 K CB -0.485 32.036 32.500 0.036 0.000 0.887 129 K HN 1.108 nan 8.250 nan 0.000 0.481 130 G N 3.312 112.129 108.800 0.028 0.000 2.180 130 G HA2 -0.429 3.530 3.960 -0.001 0.000 0.263 130 G HA3 -0.429 3.530 3.960 -0.001 0.000 0.263 130 G C 0.049 174.945 174.900 -0.005 0.000 0.989 130 G CA 0.697 45.800 45.100 0.004 0.000 0.692 130 G HN 0.763 nan 8.290 nan 0.000 0.526 131 R N -2.049 118.464 120.500 0.022 0.000 3.627 131 R HA -0.207 4.133 4.340 -0.001 0.000 0.281 131 R C 1.486 177.794 176.300 0.012 0.000 1.140 131 R CA 1.405 57.521 56.100 0.027 0.000 0.761 131 R CB -1.007 29.304 30.300 0.019 0.000 1.181 131 R HN 0.409 nan 8.270 nan 0.000 0.472 132 K N -0.344 120.062 120.400 0.010 0.000 2.418 132 K HA 0.062 4.381 4.320 -0.001 0.000 0.195 132 K C 1.595 178.203 176.600 0.013 0.000 1.035 132 K CA 1.146 57.434 56.287 0.003 0.000 1.003 132 K CB 0.424 32.923 32.500 -0.001 0.000 0.793 132 K HN 0.579 nan 8.250 nan 0.000 0.494 133 G N 1.614 110.428 108.800 0.024 0.000 2.176 133 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.253 133 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.253 133 G C 0.988 175.900 174.900 0.019 0.000 0.979 133 G CA 0.650 45.766 45.100 0.027 0.000 0.641 133 G HN 0.338 nan 8.290 nan 0.000 0.530 134 K N -0.015 120.393 120.400 0.014 0.000 2.172 134 K HA 0.187 4.507 4.320 -0.001 0.000 0.203 134 K C 0.808 177.409 176.600 0.001 0.000 1.040 134 K CA 0.545 56.836 56.287 0.006 0.000 0.974 134 K CB 0.623 33.125 32.500 0.003 0.000 0.857 134 K HN 0.429 nan 8.250 nan 0.000 0.464 135 E N 1.555 121.758 120.200 0.005 0.000 2.191 135 E HA 0.237 4.586 4.350 -0.001 0.000 0.263 135 E C -1.141 175.458 176.600 -0.001 0.000 0.881 135 E CA -0.486 55.911 56.400 -0.005 0.000 0.757 135 E CB 1.509 31.208 29.700 -0.002 0.000 1.147 135 E HN 0.100 nan 8.360 nan 0.000 0.414 136 I N 3.681 124.229 120.570 -0.036 0.000 2.710 136 I HA 0.150 4.320 4.170 -0.001 0.000 0.286 136 I C 0.218 176.318 176.117 -0.028 0.000 1.181 136 I CA 0.024 61.285 61.300 -0.064 0.000 1.430 136 I CB 0.546 38.423 38.000 -0.205 0.000 1.367 136 I HN 0.705 nan 8.210 nan 0.000 0.577 137 A N 5.647 128.519 122.820 0.087 0.000 2.327 137 A HA 0.072 4.392 4.320 -0.001 0.000 0.255 137 A C -0.081 177.583 177.584 0.134 0.000 1.099 137 A CA -0.374 51.758 52.037 0.159 0.000 0.801 137 A CB 0.169 19.338 19.000 0.282 0.000 1.062 137 A HN 0.785 nan 8.150 nan 0.000 0.496 138 D N 0.448 120.939 120.400 0.153 0.000 2.483 138 D HA 0.231 4.870 4.640 -0.001 0.000 0.220 138 D C 0.273 176.709 176.300 0.227 0.000 1.173 138 D CA -0.192 53.889 54.000 0.135 0.000 0.964 138 D CB -0.487 40.385 40.800 0.120 0.000 1.046 138 D HN 0.285 nan 8.370 nan 0.000 0.517 139 F N 1.916 121.754 119.950 -0.187 0.000 2.186 139 F HA -0.113 4.414 4.527 -0.001 0.000 0.299 139 F C 1.924 177.693 175.800 -0.050 0.000 1.090 139 F CA 0.491 58.238 58.000 -0.421 0.000 1.307 139 F CB -1.242 37.304 39.000 -0.755 0.000 1.019 139 F HN 0.477 nan 8.300 nan 0.000 0.489 140 Y N 0.565 120.936 120.300 0.119 0.000 2.097 140 Y HA -0.310 4.240 4.550 -0.001 0.000 0.282 140 Y C 2.669 178.637 175.900 0.113 0.000 1.152 140 Y CA 2.268 60.427 58.100 0.099 0.000 1.136 140 Y CB -0.517 37.973 38.460 0.050 0.000 0.975 140 Y HN -0.082 nan 8.280 nan 0.000 0.498 141 S N 0.588 116.338 115.700 0.083 0.000 2.368 141 S HA -0.181 4.289 4.470 -0.001 0.000 0.225 141 S C 1.981 176.569 174.600 -0.020 0.000 1.030 141 S CA 1.569 59.760 58.200 -0.015 0.000 0.999 141 S CB -0.521 62.742 63.200 0.104 0.000 0.844 141 S HN 0.446 nan 8.310 nan 0.000 0.459 142 L N 1.114 122.397 121.223 0.100 0.000 2.056 142 L HA -0.079 4.260 4.340 -0.001 0.000 0.207 142 L C 2.634 179.571 176.870 0.112 0.000 1.078 142 L CA 1.181 56.112 54.840 0.152 0.000 0.749 142 L CB -0.419 41.842 42.059 0.337 0.000 0.901 142 L HN 0.256 nan 8.230 nan 0.000 0.433 143 K N 0.066 120.577 120.400 0.186 0.000 2.026 143 K HA -0.207 4.112 4.320 -0.001 0.000 0.208 143 K C 2.034 178.594 176.600 -0.066 0.000 1.048 143 K CA 1.349 57.682 56.287 0.077 0.000 0.929 143 K CB 0.067 32.661 32.500 0.157 0.000 0.713 143 K HN 0.148 nan 8.250 nan 0.000 0.439 144 E N 0.167 120.251 120.200 -0.193 0.000 2.130 144 E HA -0.185 4.164 4.350 -0.001 0.000 0.196 144 E C 1.688 178.221 176.600 -0.111 0.000 0.998 144 E CA 1.320 57.589 56.400 -0.219 0.000 0.806 144 E CB -0.209 29.253 29.700 -0.396 0.000 0.738 144 E HN 0.423 nan 8.360 nan 0.000 0.459 145 A N -0.765 122.009 122.820 -0.078 0.000 2.169 145 A HA 0.268 4.587 4.320 -0.001 0.000 0.212 145 A C 1.658 179.216 177.584 -0.044 0.000 1.153 145 A CA 1.334 53.346 52.037 -0.043 0.000 0.756 145 A CB 0.167 19.156 19.000 -0.019 0.000 0.813 145 A HN 0.304 nan 8.150 nan 0.000 0.471 146 G N -2.573 106.193 108.800 -0.057 0.000 2.234 146 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.153 146 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.153 146 G C 0.045 174.882 174.900 -0.105 0.000 1.013 146 G CA -0.228 44.830 45.100 -0.069 0.000 0.712 146 G HN 0.431 nan 8.290 nan 0.000 0.491 147 C N 1.307 120.527 119.300 -0.134 0.000 2.644 147 C HA 0.463 4.923 4.460 -0.001 0.000 0.417 147 C C 2.214 177.026 174.990 -0.297 0.000 1.304 147 C CA 0.478 59.332 59.018 -0.273 0.000 2.035 147 C CB 0.882 28.367 27.740 -0.425 0.000 2.673 147 C HN 0.900 nan 8.230 nan 0.000 0.602 148 V N 0.502 120.216 119.914 -0.334 0.000 3.661 148 V HA 0.580 4.699 4.120 -0.001 0.000 0.271 148 V C 0.594 176.508 176.094 -0.300 0.000 1.315 148 V CA 0.859 63.015 62.300 -0.241 0.000 1.072 148 V CB -0.792 30.933 31.823 -0.163 0.000 0.830 148 V HN 1.067 nan 8.190 nan 0.000 0.443 149 A N -0.351 122.148 122.820 -0.535 0.000 2.581 149 A HA 0.852 5.172 4.320 -0.001 0.000 0.290 149 A C -1.793 175.203 177.584 -0.980 0.000 1.119 149 A CA -0.568 51.160 52.037 -0.514 0.000 0.670 149 A CB 1.259 20.073 19.000 -0.311 0.000 1.280 149 A HN 0.272 nan 8.150 nan 0.000 0.425 150 F N -0.174 119.606 119.950 -0.282 0.000 2.556 150 F HA 0.803 5.330 4.527 -0.001 0.000 0.314 150 F C 0.400 176.093 175.800 -0.178 0.000 1.106 150 F CA -0.214 57.579 58.000 -0.346 0.000 0.911 150 F CB 2.847 41.364 39.000 -0.805 0.000 1.190 150 F HN 0.656 nan 8.300 nan 0.000 0.448 151 T N 0.660 115.222 114.554 0.013 0.000 2.957 151 T HA 0.236 4.586 4.350 -0.001 0.000 0.336 151 T C -0.838 173.897 174.700 0.059 0.000 1.462 151 T CA -0.552 61.567 62.100 0.030 0.000 1.073 151 T CB 1.398 70.246 68.868 -0.033 0.000 1.319 151 T HN 0.553 nan 8.240 nan 0.000 0.485 152 D N 1.653 122.100 120.400 0.078 0.000 2.340 152 D HA 0.143 4.782 4.640 -0.001 0.000 0.217 152 D C 0.323 176.671 176.300 0.081 0.000 1.081 152 D CA 0.008 54.056 54.000 0.080 0.000 0.842 152 D CB 0.105 40.954 40.800 0.082 0.000 0.934 152 D HN 0.619 nan 8.370 nan 0.000 0.511 153 D N 0.106 120.553 120.400 0.079 0.000 2.973 153 D HA -0.048 4.591 4.640 -0.001 0.000 0.214 153 D C 1.437 177.836 176.300 0.164 0.000 1.079 153 D CA 1.937 56.005 54.000 0.113 0.000 0.797 153 D CB 0.452 41.305 40.800 0.089 0.000 1.168 153 D HN 0.348 nan 8.370 nan 0.000 0.515 154 G N 2.449 111.355 108.800 0.178 0.000 3.349 154 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.202 154 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.202 154 G C -0.125 174.835 174.900 0.100 0.000 1.588 154 G CA 0.492 45.683 45.100 0.152 0.000 1.198 154 G HN 1.564 nan 8.290 nan 0.000 0.588 155 S N 1.489 117.240 115.700 0.085 0.000 2.721 155 S HA 0.685 5.155 4.470 -0.001 0.000 0.264 155 S C -2.828 171.816 174.600 0.075 0.000 1.161 155 S CA -0.845 57.395 58.200 0.068 0.000 1.113 155 S CB 2.911 66.141 63.200 0.050 0.000 1.079 155 S HN 0.391 nan 8.310 nan 0.000 0.479 156 P HA -0.014 nan 4.420 nan 0.000 0.266 156 P C -0.298 177.053 177.300 0.086 0.000 1.180 156 P CA -0.137 63.027 63.100 0.108 0.000 0.765 156 P CB 0.354 32.150 31.700 0.160 0.000 0.806 157 V N 4.790 124.753 119.914 0.081 0.000 2.521 157 V HA -0.023 4.096 4.120 -0.001 0.000 0.286 157 V C 1.549 177.675 176.094 0.054 0.000 1.034 157 V CA 0.673 63.012 62.300 0.064 0.000 1.045 157 V CB 0.274 32.135 31.823 0.064 0.000 0.974 157 V HN 0.548 nan 8.190 nan 0.000 0.480 158 M N 1.397 121.024 119.600 0.045 0.000 2.534 158 M HA 0.184 4.663 4.480 -0.001 0.000 0.263 158 M C 0.681 176.996 176.300 0.026 0.000 1.152 158 M CA 0.433 55.755 55.300 0.037 0.000 1.145 158 M CB -0.311 32.310 32.600 0.034 0.000 1.333 158 M HN 0.607 nan 8.290 nan 0.000 0.477 159 D N 1.219 121.634 120.400 0.024 0.000 2.365 159 D HA 0.140 4.780 4.640 -0.001 0.000 0.237 159 D C 0.875 177.184 176.300 0.015 0.000 1.190 159 D CA 0.169 54.179 54.000 0.017 0.000 0.867 159 D CB 1.203 42.011 40.800 0.013 0.000 1.050 159 D HN -0.051 nan 8.370 nan 0.000 0.491 160 S N 2.088 117.795 115.700 0.012 0.000 2.387 160 S HA -0.220 4.249 4.470 -0.001 0.000 0.230 160 S C 1.996 176.598 174.600 0.003 0.000 1.035 160 S CA 1.850 60.055 58.200 0.008 0.000 1.014 160 S CB 0.016 63.221 63.200 0.007 0.000 0.836 160 S HN 0.681 nan 8.310 nan 0.000 0.466 161 S N 0.276 115.977 115.700 0.000 0.000 2.387 161 S HA -0.011 4.458 4.470 -0.001 0.000 0.226 161 S C 1.831 176.423 174.600 -0.012 0.000 1.026 161 S CA 1.066 59.262 58.200 -0.007 0.000 0.972 161 S CB -0.574 62.621 63.200 -0.009 0.000 0.814 161 S HN 0.295 nan 8.310 nan 0.000 0.477 162 V N 1.824 121.735 119.914 -0.005 0.000 2.295 162 V HA -0.149 3.970 4.120 -0.001 0.000 0.246 162 V C 2.666 178.763 176.094 0.006 0.000 1.049 162 V CA 2.256 64.553 62.300 -0.005 0.000 1.024 162 V CB -0.801 31.028 31.823 0.010 0.000 0.648 162 V HN 0.527 nan 8.190 nan 0.000 0.447 163 M N 0.163 119.774 119.600 0.019 0.000 2.106 163 M HA -0.205 4.275 4.480 -0.001 0.000 0.259 163 M C 2.192 178.501 176.300 0.015 0.000 1.068 163 M CA 1.937 57.254 55.300 0.028 0.000 1.100 163 M CB -0.790 31.824 32.600 0.023 0.000 1.351 163 M HN 0.177 nan 8.290 nan 0.000 0.404 164 R N -0.469 120.031 120.500 -0.001 0.000 2.073 164 R HA -0.218 4.122 4.340 -0.001 0.000 0.234 164 R C 2.223 178.509 176.300 -0.023 0.000 1.134 164 R CA 1.988 58.083 56.100 -0.008 0.000 0.952 164 R CB -0.301 29.993 30.300 -0.011 0.000 0.850 164 R HN 0.271 nan 8.270 nan 0.000 0.433 165 K N 0.570 120.944 120.400 -0.043 0.000 2.063 165 K HA -0.087 4.233 4.320 -0.001 0.000 0.208 165 K C 1.769 178.290 176.600 -0.131 0.000 1.048 165 K CA 1.839 58.072 56.287 -0.090 0.000 0.928 165 K CB -0.485 31.950 32.500 -0.108 0.000 0.713 165 K HN 0.275 nan 8.250 nan 0.000 0.442 166 A N 0.591 123.363 122.820 -0.080 0.000 1.883 166 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 166 A C 2.295 179.936 177.584 0.095 0.000 1.186 166 A CA 1.840 53.880 52.037 0.006 0.000 0.624 166 A CB -0.794 18.304 19.000 0.163 0.000 0.822 166 A HN 0.334 nan 8.150 nan 0.000 0.444 167 L N -0.981 120.282 121.223 0.066 0.000 2.093 167 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 167 L C 2.587 179.486 176.870 0.048 0.000 1.085 167 L CA 1.386 56.270 54.840 0.073 0.000 0.755 167 L CB -0.500 41.586 42.059 0.046 0.000 0.904 167 L HN 0.481 nan 8.230 nan 0.000 0.435 168 E N 0.115 120.318 120.200 0.004 0.000 2.038 168 E HA -0.250 4.099 4.350 -0.001 0.000 0.195 168 E C 2.335 178.928 176.600 -0.011 0.000 1.000 168 E CA 1.225 57.617 56.400 -0.012 0.000 0.803 168 E CB -0.111 29.564 29.700 -0.042 0.000 0.750 168 E HN 0.413 nan 8.360 nan 0.000 0.448 169 L N 0.232 121.420 121.223 -0.058 0.000 2.056 169 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 169 L C 2.527 179.456 176.870 0.098 0.000 1.078 169 L CA 0.917 55.717 54.840 -0.066 0.000 0.749 169 L CB -0.443 41.403 42.059 -0.354 0.000 0.901 169 L HN 0.185 nan 8.230 nan 0.000 0.433 170 A N 0.106 123.035 122.820 0.181 0.000 1.933 170 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 170 A C 2.488 180.166 177.584 0.156 0.000 1.175 170 A CA 1.994 54.170 52.037 0.231 0.000 0.628 170 A CB -0.613 18.527 19.000 0.234 0.000 0.814 170 A HN 0.564 nan 8.150 nan 0.000 0.444 171 S N -0.352 115.414 115.700 0.110 0.000 2.383 171 S HA -0.248 4.222 4.470 -0.001 0.000 0.227 171 S C 1.894 176.540 174.600 0.076 0.000 1.026 171 S CA 1.419 59.671 58.200 0.086 0.000 0.981 171 S CB -0.533 62.702 63.200 0.059 0.000 0.818 171 S HN 0.693 nan 8.310 nan 0.000 0.472 172 Q N 0.661 120.503 119.800 0.070 0.000 2.167 172 Q HA 0.200 4.539 4.340 -0.001 0.000 0.202 172 Q C 2.031 178.086 176.000 0.092 0.000 0.970 172 Q CA 1.179 57.020 55.803 0.063 0.000 0.855 172 Q CB -0.305 28.459 28.738 0.043 0.000 0.911 172 Q HN 0.527 nan 8.270 nan 0.000 0.438 173 L N -1.122 120.176 121.223 0.124 0.000 2.529 173 L HA 0.187 4.527 4.340 -0.001 0.000 0.223 173 L C 0.925 177.873 176.870 0.131 0.000 1.113 173 L CA 0.264 55.194 54.840 0.150 0.000 0.861 173 L CB 0.184 42.366 42.059 0.204 0.000 1.012 173 L HN 0.393 nan 8.230 nan 0.000 0.461 174 G N 1.342 110.214 108.800 0.120 0.000 2.225 174 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.264 174 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.264 174 G C 0.015 174.986 174.900 0.118 0.000 1.060 174 G CA 0.360 45.525 45.100 0.108 0.000 0.833 174 G HN 0.298 nan 8.290 nan 0.000 0.498 175 V N -3.332 116.668 119.914 0.144 0.000 3.001 175 V HA 0.996 5.116 4.120 -0.001 0.000 0.314 175 V C -2.341 173.817 176.094 0.107 0.000 1.099 175 V CA -2.454 59.919 62.300 0.122 0.000 0.989 175 V CB 2.566 34.474 31.823 0.141 0.000 1.040 175 V HN 0.139 nan 8.190 nan 0.000 0.434 176 P HA 0.465 nan 4.420 nan 0.000 0.281 176 P C -0.973 176.287 177.300 -0.067 0.000 1.249 176 P CA -0.387 62.605 63.100 -0.180 0.000 0.810 176 P CB 1.230 32.594 31.700 -0.560 0.000 1.008 177 I N 3.004 123.554 120.570 -0.033 0.000 2.342 177 I HA 0.298 4.468 4.170 -0.001 0.000 0.291 177 I C 0.861 176.968 176.117 -0.018 0.000 1.010 177 I CA -0.469 60.848 61.300 0.028 0.000 1.308 177 I CB 0.271 38.324 38.000 0.088 0.000 1.400 177 I HN 0.283 nan 8.210 nan 0.000 0.488 178 M N 5.393 124.986 119.600 -0.011 0.000 2.238 178 M HA 0.374 4.853 4.480 -0.001 0.000 0.350 178 M C -0.709 175.608 176.300 0.028 0.000 1.138 178 M CA -0.310 54.999 55.300 0.015 0.000 1.040 178 M CB 1.657 34.237 32.600 -0.034 0.000 1.639 178 M HN 0.392 nan 8.290 nan 0.000 0.451 179 D N -0.003 120.425 120.400 0.046 0.000 2.661 179 D HA 0.317 4.957 4.640 -0.001 0.000 0.228 179 D C -0.489 175.912 176.300 0.168 0.000 1.183 179 D CA 0.209 54.261 54.000 0.086 0.000 0.844 179 D CB 1.110 41.953 40.800 0.073 0.000 1.555 179 D HN 0.810 nan 8.370 nan 0.000 0.453 180 H N 0.987 120.085 119.070 0.047 0.000 3.031 180 H HA -0.160 4.396 4.556 -0.001 0.000 0.293 180 H C -1.571 173.833 175.328 0.126 0.000 1.305 180 H CA 0.319 56.414 56.048 0.078 0.000 1.162 180 H CB -1.089 28.716 29.762 0.072 0.000 1.341 180 H HN 0.397 nan 8.280 nan 0.000 0.413 181 C N 1.685 121.004 119.300 0.032 0.000 2.351 181 C HA 0.343 4.803 4.460 -0.001 0.000 0.326 181 C C 1.039 176.040 174.990 0.018 0.000 1.272 181 C CA -0.273 58.770 59.018 0.041 0.000 1.650 181 C CB 1.032 28.908 27.740 0.226 0.000 2.257 181 C HN 0.635 nan 8.230 nan 0.000 0.505 182 E N 2.623 122.792 120.200 -0.052 0.000 2.405 182 E HA 0.014 4.364 4.350 -0.001 0.000 0.214 182 E C 0.433 177.025 176.600 -0.014 0.000 1.101 182 E CA 0.081 56.464 56.400 -0.029 0.000 1.254 182 E CB 0.271 29.929 29.700 -0.070 0.000 1.240 182 E HN 0.803 nan 8.360 nan 0.000 0.439 183 D N 1.267 121.675 120.400 0.012 0.000 2.265 183 D HA -0.196 4.443 4.640 -0.001 0.000 0.208 183 D C 1.165 177.453 176.300 -0.019 0.000 0.977 183 D CA 1.142 55.098 54.000 -0.073 0.000 0.871 183 D CB 0.270 40.882 40.800 -0.312 0.000 0.925 183 D HN 0.044 nan 8.370 nan 0.000 0.485 184 D N -0.136 120.307 120.400 0.071 0.000 2.218 184 D HA -0.106 4.533 4.640 -0.001 0.000 0.204 184 D C 1.794 178.164 176.300 0.117 0.000 0.976 184 D CA 0.655 54.764 54.000 0.181 0.000 0.853 184 D CB -0.018 40.891 40.800 0.182 0.000 0.939 184 D HN 0.333 nan 8.370 nan 0.000 0.481 185 K N -0.430 119.994 120.400 0.039 0.000 2.209 185 K HA -0.018 4.301 4.320 -0.001 0.000 0.204 185 K C 0.748 177.323 176.600 -0.043 0.000 1.048 185 K CA 0.540 56.827 56.287 0.000 0.000 0.940 185 K CB 0.607 33.091 32.500 -0.027 0.000 0.729 185 K HN 0.161 nan 8.250 nan 0.000 0.451 186 L N -0.058 121.127 121.223 -0.064 0.000 2.475 186 L HA 0.248 4.588 4.340 -0.001 0.000 0.253 186 L C -0.210 176.706 176.870 0.076 0.000 1.483 186 L CA 0.026 54.817 54.840 -0.082 0.000 0.869 186 L CB 1.115 42.986 42.059 -0.314 0.000 1.086 186 L HN -0.051 nan 8.230 nan 0.000 0.514 187 A N 2.249 125.021 122.820 -0.080 0.000 2.055 187 A HA 0.312 4.631 4.320 -0.001 0.000 0.205 187 A C 0.066 177.301 177.584 -0.582 0.000 1.235 187 A CA 0.514 52.311 52.037 -0.400 0.000 0.822 187 A CB 0.307 18.926 19.000 -0.636 0.000 0.903 187 A HN 0.508 nan 8.150 nan 0.000 0.473 210 E N 0.802 121.022 120.200 0.034 0.000 2.058 210 E HA -0.260 4.089 4.350 -0.001 0.000 0.194 210 E C 1.534 178.067 176.600 -0.112 0.000 0.997 210 E CA 1.906 58.278 56.400 -0.048 0.000 0.801 210 E CB -0.117 29.642 29.700 0.098 0.000 0.746 210 E HN 0.623 nan 8.360 nan 0.000 0.450 211 E N 0.797 120.977 120.200 -0.033 0.000 2.077 211 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 211 E C 2.037 178.632 176.600 -0.009 0.000 0.989 211 E CA 0.975 57.366 56.400 -0.016 0.000 0.800 211 E CB -0.179 29.523 29.700 0.004 0.000 0.746 211 E HN 0.334 nan 8.360 nan 0.000 0.452 212 I N 1.035 121.599 120.570 -0.010 0.000 2.226 212 I HA -0.309 3.861 4.170 -0.001 0.000 0.245 212 I C 2.353 178.460 176.117 -0.017 0.000 1.100 212 I CA 1.641 62.942 61.300 0.001 0.000 1.374 212 I CB -0.385 37.618 38.000 0.005 0.000 1.057 212 I HN 0.232 nan 8.210 nan 0.000 0.413 213 Q N 0.860 120.624 119.800 -0.060 0.000 2.124 213 Q HA -0.201 4.139 4.340 -0.001 0.000 0.202 213 Q C 2.215 178.151 176.000 -0.107 0.000 0.977 213 Q CA 1.903 57.653 55.803 -0.089 0.000 0.850 213 Q CB -0.186 28.469 28.738 -0.138 0.000 0.901 213 Q HN 0.547 nan 8.270 nan 0.000 0.429 214 I N 0.778 121.272 120.570 -0.127 0.000 2.202 214 I HA -0.226 3.943 4.170 -0.001 0.000 0.242 214 I C 2.501 178.602 176.117 -0.026 0.000 1.091 214 I CA 0.889 62.137 61.300 -0.087 0.000 1.368 214 I CB -0.487 37.477 38.000 -0.061 0.000 1.058 214 I HN 0.363 nan 8.210 nan 0.000 0.410 215 A N 0.857 123.719 122.820 0.069 0.000 1.908 215 A HA -0.264 4.056 4.320 -0.001 0.000 0.218 215 A C 2.460 180.076 177.584 0.053 0.000 1.181 215 A CA 1.813 53.971 52.037 0.202 0.000 0.627 215 A CB -0.698 18.428 19.000 0.211 0.000 0.818 215 A HN 0.369 nan 8.150 nan 0.000 0.445 216 R N -0.337 120.166 120.500 0.004 0.000 2.083 216 R HA -0.194 4.145 4.340 -0.001 0.000 0.237 216 R C 1.426 177.673 176.300 -0.087 0.000 1.137 216 R CA 2.069 58.157 56.100 -0.020 0.000 0.951 216 R CB -0.491 29.801 30.300 -0.014 0.000 0.851 216 R HN 0.429 nan 8.270 nan 0.000 0.434 217 D N -0.507 119.823 120.400 -0.118 0.000 2.117 217 D HA -0.096 4.544 4.640 -0.001 0.000 0.197 217 D C 1.747 177.877 176.300 -0.283 0.000 0.987 217 D CA 1.561 55.475 54.000 -0.144 0.000 0.829 217 D CB -0.611 40.123 40.800 -0.111 0.000 0.961 217 D HN 0.520 nan 8.370 nan 0.000 0.460 218 G N 0.694 109.162 108.800 -0.553 0.000 2.418 218 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.217 218 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.217 218 G C 1.789 176.160 174.900 -0.882 0.000 1.158 218 G CA 0.417 44.780 45.100 -1.229 0.000 0.771 218 G HN 0.274 nan 8.290 nan 0.000 0.545 219 I N 0.306 120.598 120.570 -0.464 0.000 2.226 219 I HA -0.123 4.047 4.170 -0.001 0.000 0.245 219 I C 2.668 178.748 176.117 -0.062 0.000 1.100 219 I CA 0.750 62.010 61.300 -0.067 0.000 1.374 219 I CB -0.187 37.857 38.000 0.073 0.000 1.057 219 I HN 0.124 nan 8.210 nan 0.000 0.413 220 L N 0.314 121.487 121.223 -0.083 0.000 2.156 220 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 220 L C 2.822 179.667 176.870 -0.043 0.000 1.095 220 L CA 1.011 55.825 54.840 -0.043 0.000 0.770 220 L CB -0.691 41.349 42.059 -0.032 0.000 0.914 220 L HN 0.218 nan 8.230 nan 0.000 0.439 221 A N -0.428 122.342 122.820 -0.083 0.000 1.877 221 A HA -0.271 4.048 4.320 -0.001 0.000 0.216 221 A C 2.285 179.851 177.584 -0.031 0.000 1.186 221 A CA 1.727 53.734 52.037 -0.051 0.000 0.620 221 A CB -0.544 18.407 19.000 -0.083 0.000 0.822 221 A HN 0.451 nan 8.150 nan 0.000 0.443 222 Q N -0.785 118.987 119.800 -0.047 0.000 2.084 222 Q HA -0.224 4.115 4.340 -0.001 0.000 0.202 222 Q C 2.337 178.346 176.000 0.014 0.000 0.978 222 Q CA 1.862 57.668 55.803 0.004 0.000 0.844 222 Q CB -0.104 28.666 28.738 0.053 0.000 0.898 222 Q HN 0.642 nan 8.270 nan 0.000 0.426 223 R N -0.370 120.137 120.500 0.012 0.000 2.092 223 R HA -0.091 4.249 4.340 -0.001 0.000 0.231 223 R C 2.130 178.436 176.300 0.010 0.000 1.119 223 R CA 1.949 58.059 56.100 0.016 0.000 0.970 223 R CB -0.090 30.220 30.300 0.016 0.000 0.864 223 R HN 0.403 nan 8.270 nan 0.000 0.440 224 T N -4.506 110.053 114.554 0.008 0.000 3.051 224 T HA 0.229 4.578 4.350 -0.001 0.000 0.255 224 T C 1.438 176.149 174.700 0.018 0.000 1.085 224 T CA 0.419 62.525 62.100 0.011 0.000 1.109 224 T CB 0.527 69.402 68.868 0.012 0.000 0.921 224 T HN 0.369 nan 8.240 nan 0.000 0.488 225 G N 1.030 109.842 108.800 0.019 0.000 2.159 225 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.256 225 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.256 225 G C 0.445 175.371 174.900 0.044 0.000 0.977 225 G CA -0.070 45.045 45.100 0.025 0.000 0.652 225 G HN 1.022 nan 8.290 nan 0.000 0.531 226 G N -1.124 107.709 108.800 0.055 0.000 2.572 226 G HA2 0.507 4.467 3.960 -0.001 0.000 0.261 226 G HA3 0.507 4.467 3.960 -0.001 0.000 0.261 226 G C -0.321 174.660 174.900 0.136 0.000 1.197 226 G CA 0.098 45.254 45.100 0.094 0.000 0.870 226 G HN 0.746 nan 8.290 nan 0.000 0.548 227 H N -0.113 118.982 119.070 0.041 0.000 2.519 227 H HA 0.479 5.035 4.556 -0.001 0.000 0.316 227 H C -0.911 174.448 175.328 0.051 0.000 1.065 227 H CA -0.766 55.306 56.048 0.039 0.000 1.264 227 H CB 1.553 31.343 29.762 0.046 0.000 1.413 227 H HN 0.315 nan 8.280 nan 0.000 0.465 228 V N 6.670 126.727 119.914 0.238 0.000 2.483 228 V HA 0.188 4.307 4.120 -0.001 0.000 0.295 228 V C -0.878 175.281 176.094 0.109 0.000 1.035 228 V CA -0.486 61.859 62.300 0.074 0.000 0.896 228 V CB 1.535 33.372 31.823 0.023 0.000 0.986 228 V HN 0.880 nan 8.190 nan 0.000 0.447 229 H N 7.249 126.266 119.070 -0.089 0.000 2.646 229 H HA 0.397 4.952 4.556 -0.001 0.000 0.328 229 H C -1.115 174.213 175.328 0.000 0.000 0.998 229 H CA -0.882 55.138 56.048 -0.046 0.000 1.225 229 H CB 1.560 31.237 29.762 -0.141 0.000 1.457 229 H HN 0.463 nan 8.280 nan 0.000 0.505 230 I N 5.442 125.739 120.570 -0.456 0.000 2.337 230 I HA 0.000 4.170 4.170 -0.001 0.000 0.291 230 I C 1.382 177.320 176.117 -0.298 0.000 1.046 230 I CA 0.286 61.446 61.300 -0.234 0.000 1.324 230 I CB 1.179 39.112 38.000 -0.110 0.000 1.409 230 I HN 0.720 nan 8.210 nan 0.000 0.494 231 Q N 4.246 124.022 119.800 -0.040 0.000 2.331 231 Q HA 0.031 4.370 4.340 -0.001 0.000 0.203 231 Q C 0.332 176.487 176.000 0.258 0.000 0.944 231 Q CA 0.884 56.748 55.803 0.100 0.000 0.892 231 Q CB 0.502 29.285 28.738 0.074 0.000 0.983 231 Q HN 0.541 nan 8.270 nan 0.000 0.482 232 H N -0.254 118.889 119.070 0.122 0.000 2.966 232 H HA 0.391 4.947 4.556 -0.001 0.000 0.347 232 H C -1.635 173.819 175.328 0.211 0.000 1.048 232 H CA -0.701 55.416 56.048 0.115 0.000 1.295 232 H CB 1.755 31.502 29.762 -0.026 0.000 1.744 232 H HN -0.060 nan 8.280 nan 0.000 0.513 233 V N 2.453 122.184 119.914 -0.304 0.000 2.823 233 V HA 0.584 4.703 4.120 -0.001 0.000 0.312 233 V C 0.268 176.148 176.094 -0.356 0.000 1.072 233 V CA -0.076 62.113 62.300 -0.184 0.000 0.937 233 V CB 1.627 33.405 31.823 -0.075 0.000 1.013 233 V HN 0.809 nan 8.190 nan 0.000 0.430 234 S N 0.260 115.862 115.700 -0.164 0.000 2.820 234 S HA 0.282 4.751 4.470 -0.001 0.000 0.265 234 S C 0.534 175.116 174.600 -0.031 0.000 1.043 234 S CA 0.417 58.549 58.200 -0.113 0.000 1.245 234 S CB 0.087 63.261 63.200 -0.045 0.000 1.187 234 S HN 1.593 nan 8.310 nan 0.000 0.673 235 T N -0.720 113.825 114.554 -0.015 0.000 2.916 235 T HA 0.556 4.905 4.350 -0.001 0.000 0.292 235 T C 0.457 175.157 174.700 -0.001 0.000 1.055 235 T CA -0.706 61.394 62.100 -0.000 0.000 1.009 235 T CB 2.356 71.230 68.868 0.010 0.000 1.118 235 T HN 0.031 nan 8.240 nan 0.000 0.497 236 K N -0.025 120.376 120.400 0.001 0.000 2.063 236 K HA -0.091 4.229 4.320 -0.001 0.000 0.208 236 K C 1.908 178.510 176.600 0.004 0.000 1.048 236 K CA 1.302 57.591 56.287 0.003 0.000 0.928 236 K CB -0.338 32.163 32.500 0.002 0.000 0.713 236 K HN 0.506 nan 8.250 nan 0.000 0.442 237 L N 0.856 122.081 121.223 0.003 0.000 2.056 237 L HA -0.086 4.253 4.340 -0.001 0.000 0.207 237 L C 1.949 178.827 176.870 0.014 0.000 1.078 237 L CA 1.690 56.530 54.840 0.001 0.000 0.749 237 L CB -0.540 41.516 42.059 -0.005 0.000 0.901 237 L HN 0.098 nan 8.230 nan 0.000 0.433 238 S N -0.272 115.438 115.700 0.017 0.000 2.370 238 S HA -0.188 4.282 4.470 -0.001 0.000 0.226 238 S C 1.926 176.550 174.600 0.041 0.000 1.033 238 S CA 1.849 60.065 58.200 0.026 0.000 1.011 238 S CB -0.516 62.691 63.200 0.010 0.000 0.852 238 S HN 0.465 nan 8.310 nan 0.000 0.457 239 L N 1.084 122.323 121.223 0.027 0.000 2.046 239 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 239 L C 2.556 179.455 176.870 0.049 0.000 1.077 239 L CA 1.284 56.142 54.840 0.032 0.000 0.747 239 L CB -0.550 41.519 42.059 0.016 0.000 0.896 239 L HN 0.323 nan 8.230 nan 0.000 0.432 240 E N 0.241 120.465 120.200 0.039 0.000 2.077 240 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 240 E C 2.279 178.925 176.600 0.077 0.000 0.989 240 E CA 1.140 57.564 56.400 0.040 0.000 0.800 240 E CB -0.088 29.615 29.700 0.005 0.000 0.746 240 E HN 0.464 nan 8.360 nan 0.000 0.452 241 I N 0.896 121.518 120.570 0.088 0.000 2.226 241 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 241 I C 2.315 178.627 176.117 0.324 0.000 1.100 241 I CA 1.078 62.481 61.300 0.172 0.000 1.374 241 I CB -0.224 37.893 38.000 0.194 0.000 1.057 241 I HN 0.109 nan 8.210 nan 0.000 0.413 242 I N 0.573 121.289 120.570 0.243 0.000 2.226 242 I HA -0.317 3.853 4.170 -0.001 0.000 0.245 242 I C 2.670 178.904 176.117 0.195 0.000 1.100 242 I CA 1.609 63.052 61.300 0.239 0.000 1.374 242 I CB -0.409 37.663 38.000 0.119 0.000 1.057 242 I HN 0.319 nan 8.210 nan 0.000 0.413 243 E N 1.017 121.299 120.200 0.135 0.000 2.110 243 E HA -0.281 4.069 4.350 -0.001 0.000 0.193 243 E C 2.232 178.888 176.600 0.093 0.000 0.988 243 E CA 1.290 57.745 56.400 0.091 0.000 0.804 243 E CB -0.168 29.572 29.700 0.068 0.000 0.745 243 E HN 0.443 nan 8.360 nan 0.000 0.458 244 F N 0.643 120.567 119.950 -0.043 0.000 2.075 244 F HA -0.182 4.345 4.527 -0.001 0.000 0.297 244 F C 1.686 177.402 175.800 -0.141 0.000 1.113 244 F CA 1.518 59.431 58.000 -0.144 0.000 1.218 244 F CB -0.614 38.215 39.000 -0.285 0.000 0.984 244 F HN -0.007 nan 8.300 nan 0.000 0.472 245 F N 1.193 120.981 119.950 -0.271 0.000 2.134 245 F HA -0.123 4.404 4.527 -0.001 0.000 0.299 245 F C 2.450 178.104 175.800 -0.244 0.000 1.097 245 F CA 1.664 59.442 58.000 -0.369 0.000 1.264 245 F CB -0.867 38.074 39.000 -0.099 0.000 1.001 245 F HN -0.083 nan 8.300 nan 0.000 0.479 246 K N 0.186 120.616 120.400 0.049 0.000 2.057 246 K HA -0.210 4.109 4.320 -0.001 0.000 0.207 246 K C 1.953 178.524 176.600 -0.049 0.000 1.049 246 K CA 1.742 58.033 56.287 0.007 0.000 0.931 246 K CB -0.374 32.141 32.500 0.025 0.000 0.714 246 K HN 0.325 nan 8.250 nan 0.000 0.440 247 E N 0.466 120.618 120.200 -0.080 0.000 2.209 247 E HA -0.138 4.211 4.350 -0.001 0.000 0.196 247 E C 1.198 177.725 176.600 -0.121 0.000 0.993 247 E CA 0.901 57.250 56.400 -0.084 0.000 0.819 247 E CB 0.235 29.897 29.700 -0.063 0.000 0.745 247 E HN 0.058 nan 8.360 nan 0.000 0.477 248 K N -0.617 119.656 120.400 -0.212 0.000 2.437 248 K HA 0.105 4.424 4.320 -0.001 0.000 0.198 248 K C 0.883 177.421 176.600 -0.104 0.000 1.024 248 K CA 0.643 56.809 56.287 -0.202 0.000 1.148 248 K CB 0.877 33.145 32.500 -0.387 0.000 0.860 248 K HN 0.248 nan 8.250 nan 0.000 0.515 249 G N 1.008 109.765 108.800 -0.072 0.000 2.143 249 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.249 249 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.249 249 G C 0.205 175.089 174.900 -0.027 0.000 0.981 249 G CA 0.203 45.278 45.100 -0.042 0.000 0.665 249 G HN 0.140 nan 8.290 nan 0.000 0.528 250 V N 0.629 120.537 119.914 -0.010 0.000 2.614 250 V HA 0.263 4.382 4.120 -0.001 0.000 0.291 250 V C 1.031 177.117 176.094 -0.014 0.000 1.049 250 V CA 0.045 62.349 62.300 0.007 0.000 1.038 250 V CB 1.413 33.274 31.823 0.063 0.000 0.980 250 V HN 0.319 nan 8.190 nan 0.000 0.481 251 K N 5.436 125.818 120.400 -0.030 0.000 2.155 251 K HA 0.425 4.744 4.320 -0.001 0.000 0.240 251 K C -0.479 176.131 176.600 0.016 0.000 1.193 251 K CA 0.192 56.430 56.287 -0.082 0.000 1.104 251 K CB 0.168 32.591 32.500 -0.128 0.000 1.558 251 K HN 0.554 nan 8.250 nan 0.000 0.313 252 I N 1.254 121.841 120.570 0.030 0.000 2.509 252 I HA 0.301 4.470 4.170 -0.001 0.000 0.293 252 I C -0.470 175.718 176.117 0.118 0.000 1.020 252 I CA -0.250 61.109 61.300 0.098 0.000 1.088 252 I CB 1.797 39.809 38.000 0.020 0.000 1.267 252 I HN 0.427 nan 8.210 nan 0.000 0.430 253 T N 3.414 118.093 114.554 0.208 0.000 2.887 253 T HA 0.778 5.127 4.350 -0.001 0.000 0.292 253 T C -0.500 174.229 174.700 0.049 0.000 1.087 253 T CA -0.698 61.529 62.100 0.213 0.000 1.009 253 T CB 1.528 70.655 68.868 0.431 0.000 1.203 253 T HN 0.886 nan 8.240 nan 0.000 0.518 254 C N -0.367 118.945 119.300 0.020 0.000 3.332 254 C HA 0.985 5.445 4.460 -0.001 0.000 0.329 254 C C -1.262 173.751 174.990 0.038 0.000 1.434 254 C CA -0.951 57.968 59.018 -0.164 0.000 1.314 254 C CB 1.026 28.711 27.740 -0.092 0.000 1.664 254 C HN 1.384 nan 8.230 nan 0.000 0.457 255 E N 0.331 120.547 120.200 0.026 0.000 2.416 255 E HA 0.830 5.179 4.350 -0.001 0.000 0.273 255 E C -1.927 174.731 176.600 0.096 0.000 0.935 255 E CA -0.817 55.658 56.400 0.125 0.000 0.784 255 E CB 2.312 32.184 29.700 0.287 0.000 1.301 255 E HN 0.971 nan 8.360 nan 0.000 0.454 256 V N 1.009 120.996 119.914 0.122 0.000 3.049 256 V HA 0.366 4.485 4.120 -0.001 0.000 0.309 256 V C -1.615 174.630 176.094 0.252 0.000 1.148 256 V CA -0.885 61.517 62.300 0.170 0.000 0.990 256 V CB 2.306 34.212 31.823 0.137 0.000 1.039 256 V HN 0.820 nan 8.190 nan 0.000 0.430 257 N N 6.486 125.323 118.700 0.229 0.000 2.401 257 N HA 0.401 5.140 4.740 -0.001 0.000 0.255 257 N C -1.542 174.062 175.510 0.157 0.000 1.110 257 N CA -1.962 51.193 53.050 0.175 0.000 0.949 257 N CB 1.735 40.284 38.487 0.103 0.000 1.110 257 N HN 0.419 nan 8.380 nan 0.000 0.490 258 P HA -0.090 nan 4.420 nan 0.000 0.221 258 P C 0.475 177.767 177.300 -0.014 0.000 1.150 258 P CA 0.913 63.977 63.100 -0.060 0.000 0.800 258 P CB 0.409 31.828 31.700 -0.469 0.000 0.787 259 N N -0.338 118.357 118.700 -0.009 0.000 2.149 259 N HA -0.176 4.563 4.740 -0.001 0.000 0.188 259 N C 1.626 177.151 175.510 0.025 0.000 1.019 259 N CA 1.158 54.194 53.050 -0.024 0.000 0.857 259 N CB -0.885 37.557 38.487 -0.074 0.000 0.997 259 N HN 0.310 nan 8.380 nan 0.000 0.426 260 H N 0.386 119.483 119.070 0.045 0.000 2.547 260 H HA 0.190 4.745 4.556 -0.001 0.000 0.272 260 H C 1.630 176.986 175.328 0.046 0.000 0.989 260 H CA 0.307 56.386 56.048 0.051 0.000 1.214 260 H CB 0.144 29.951 29.762 0.075 0.000 1.389 260 H HN 0.179 nan 8.280 nan 0.000 0.577 261 L N -0.000 121.320 121.223 0.162 0.000 2.592 261 L HA 0.084 4.424 4.340 -0.001 0.000 0.227 261 L C -0.024 176.889 176.870 0.072 0.000 1.127 261 L CA 0.123 55.028 54.840 0.108 0.000 0.884 261 L CB 0.438 42.560 42.059 0.107 0.000 1.065 261 L HN 0.063 nan 8.230 nan 0.000 0.457 286 D N 1.252 121.649 120.400 -0.004 0.000 2.904 286 D HA -0.197 4.443 4.640 -0.001 0.000 0.231 286 D C 0.725 177.026 176.300 0.002 0.000 1.185 286 D CA 1.186 55.186 54.000 -0.000 0.000 0.783 286 D CB -0.373 40.428 40.800 0.001 0.000 0.961 286 D HN 0.576 nan 8.370 nan 0.000 0.409 287 R N 0.997 121.500 120.500 0.006 0.000 2.134 287 R HA -0.211 4.128 4.340 -0.001 0.000 0.248 287 R C 2.225 178.539 176.300 0.023 0.000 1.143 287 R CA 1.856 57.966 56.100 0.018 0.000 0.957 287 R CB -0.145 30.167 30.300 0.020 0.000 0.867 287 R HN 0.549 nan 8.270 nan 0.000 0.441 288 L N -0.494 120.739 121.223 0.017 0.000 2.056 288 L HA -0.100 4.239 4.340 -0.001 0.000 0.207 288 L C 2.701 179.581 176.870 0.018 0.000 1.078 288 L CA 1.151 56.002 54.840 0.019 0.000 0.749 288 L CB -0.523 41.544 42.059 0.014 0.000 0.901 288 L HN 0.325 nan 8.230 nan 0.000 0.433 289 A N 0.249 123.076 122.820 0.013 0.000 1.902 289 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 289 A C 2.259 179.851 177.584 0.013 0.000 1.181 289 A CA 1.309 53.352 52.037 0.010 0.000 0.623 289 A CB -0.658 18.345 19.000 0.005 0.000 0.818 289 A HN 0.341 nan 8.150 nan 0.000 0.443 290 L N -0.661 120.570 121.223 0.014 0.000 2.046 290 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 290 L C 2.469 179.361 176.870 0.037 0.000 1.077 290 L CA 1.264 56.116 54.840 0.021 0.000 0.747 290 L CB -0.484 41.590 42.059 0.025 0.000 0.896 290 L HN 0.378 nan 8.230 nan 0.000 0.432 291 I N -0.387 120.209 120.570 0.044 0.000 2.252 291 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 291 I C 2.581 178.723 176.117 0.042 0.000 1.102 291 I CA 1.019 62.352 61.300 0.055 0.000 1.385 291 I CB -0.128 37.903 38.000 0.053 0.000 1.064 291 I HN 0.243 nan 8.210 nan 0.000 0.414 292 E N 1.311 121.528 120.200 0.029 0.000 2.110 292 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 292 E C 2.131 178.742 176.600 0.017 0.000 0.988 292 E CA 1.580 57.993 56.400 0.022 0.000 0.804 292 E CB -0.435 29.276 29.700 0.017 0.000 0.745 292 E HN 0.422 nan 8.360 nan 0.000 0.458 293 G N -0.213 108.596 108.800 0.014 0.000 2.408 293 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.217 293 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.217 293 G C 1.701 176.596 174.900 -0.009 0.000 1.150 293 G CA 0.938 46.041 45.100 0.004 0.000 0.776 293 G HN 0.251 nan 8.290 nan 0.000 0.542 294 V N 0.920 120.832 119.914 -0.004 0.000 2.295 294 V HA -0.189 3.931 4.120 -0.001 0.000 0.246 294 V C 2.672 178.761 176.094 -0.008 0.000 1.049 294 V CA 2.335 64.619 62.300 -0.026 0.000 1.024 294 V CB -0.470 31.372 31.823 0.032 0.000 0.648 294 V HN 0.445 nan 8.190 nan 0.000 0.447 295 K N 0.140 120.553 120.400 0.021 0.000 2.063 295 K HA -0.187 4.132 4.320 -0.001 0.000 0.208 295 K C 2.187 178.797 176.600 0.016 0.000 1.048 295 K CA 1.654 57.958 56.287 0.028 0.000 0.928 295 K CB -0.102 32.418 32.500 0.033 0.000 0.713 295 K HN 0.354 nan 8.250 nan 0.000 0.442 296 R N -1.158 119.347 120.500 0.009 0.000 2.310 296 R HA 0.066 4.405 4.340 -0.001 0.000 0.202 296 R C 0.892 177.191 176.300 -0.002 0.000 0.933 296 R CA 0.538 56.642 56.100 0.007 0.000 1.054 296 R CB 0.476 30.782 30.300 0.009 0.000 0.985 296 R HN 0.528 nan 8.270 nan 0.000 0.489 297 G N 0.966 109.757 108.800 -0.016 0.000 2.159 297 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.256 297 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.256 297 G C 0.745 175.630 174.900 -0.026 0.000 0.977 297 G CA 0.195 45.278 45.100 -0.029 0.000 0.652 297 G HN 0.305 nan 8.290 nan 0.000 0.531 298 I N 0.295 120.855 120.570 -0.017 0.000 2.252 298 I HA 0.084 4.254 4.170 -0.001 0.000 0.245 298 I C 1.562 177.669 176.117 -0.018 0.000 1.102 298 I CA 0.902 62.199 61.300 -0.005 0.000 1.385 298 I CB -0.103 37.902 38.000 0.008 0.000 1.064 298 I HN 0.199 nan 8.210 nan 0.000 0.414 299 I N 2.001 122.544 120.570 -0.045 0.000 2.396 299 I HA -0.035 4.134 4.170 -0.001 0.000 0.289 299 I C 0.835 176.883 176.117 -0.114 0.000 1.056 299 I CA 0.135 61.393 61.300 -0.070 0.000 1.365 299 I CB 0.699 38.645 38.000 -0.089 0.000 1.407 299 I HN 0.157 nan 8.210 nan 0.000 0.509 300 D N 5.025 125.386 120.400 -0.064 0.000 2.162 300 D HA -0.038 4.602 4.640 -0.001 0.000 0.203 300 D C 0.444 176.658 176.300 -0.144 0.000 0.967 300 D CA 1.068 55.031 54.000 -0.062 0.000 0.840 300 D CB 0.399 41.219 40.800 0.032 0.000 0.972 300 D HN 0.654 nan 8.370 nan 0.000 0.482 301 C N -1.418 117.781 119.300 -0.168 0.000 3.288 301 C HA 0.642 5.101 4.460 -0.001 0.000 0.318 301 C C -0.994 173.817 174.990 -0.300 0.000 1.356 301 C CA -1.383 57.484 59.018 -0.251 0.000 1.359 301 C CB 0.411 28.118 27.740 -0.056 0.000 1.688 301 C HN -0.110 nan 8.230 nan 0.000 0.467 302 F N 1.839 121.662 119.950 -0.213 0.000 2.404 302 F HA 0.677 5.204 4.527 -0.001 0.000 0.345 302 F C 0.825 176.613 175.800 -0.019 0.000 1.110 302 F CA 0.202 58.076 58.000 -0.209 0.000 1.130 302 F CB 1.336 39.961 39.000 -0.625 0.000 1.129 302 F HN 1.104 nan 8.300 nan 0.000 0.500 303 A N 1.333 124.304 122.820 0.252 0.000 2.455 303 A HA 0.508 4.827 4.320 -0.001 0.000 0.300 303 A C 0.537 178.213 177.584 0.154 0.000 1.040 303 A CA -0.198 51.964 52.037 0.208 0.000 0.697 303 A CB 0.900 20.036 19.000 0.226 0.000 1.265 303 A HN 0.781 nan 8.150 nan 0.000 0.407 304 T N -1.070 113.523 114.554 0.065 0.000 2.904 304 T HA 0.003 4.352 4.350 -0.001 0.000 0.267 304 T C 0.690 175.343 174.700 -0.079 0.000 1.059 304 T CA 1.318 63.428 62.100 0.015 0.000 1.137 304 T CB -0.394 68.474 68.868 -0.001 0.000 0.879 304 T HN 1.229 nan 8.240 nan 0.000 0.467 305 D N 1.406 121.662 120.400 -0.240 0.000 2.701 305 D HA -0.254 4.386 4.640 -0.001 0.000 0.235 305 D C -0.149 176.049 176.300 -0.170 0.000 1.155 305 D CA 0.420 54.086 54.000 -0.556 0.000 0.649 305 D CB -2.352 38.125 40.800 -0.539 0.000 1.050 305 D HN 0.775 nan 8.370 nan 0.000 0.425 306 H N 0.089 119.056 119.070 -0.172 0.000 3.237 306 H HA 0.244 4.800 4.556 -0.001 0.000 0.270 306 H C -0.305 174.983 175.328 -0.066 0.000 0.900 306 H CA 1.379 57.358 56.048 -0.115 0.000 1.415 306 H CB -0.012 29.678 29.762 -0.121 0.000 1.484 306 H HN 0.332 nan 8.280 nan 0.000 0.540 307 A N 8.123 130.740 122.820 -0.338 0.000 2.943 307 A HA 0.330 4.650 4.320 -0.001 0.000 0.327 307 A C -2.711 174.494 177.584 -0.631 0.000 1.141 307 A CA -1.538 50.286 52.037 -0.355 0.000 0.773 307 A CB 0.634 19.491 19.000 -0.237 0.000 1.143 307 A HN 0.454 nan 8.150 nan 0.000 0.463 308 P HA 0.274 nan 4.420 nan 0.000 0.267 308 P C -0.593 176.298 177.300 -0.681 0.000 1.205 308 P CA 0.776 63.578 63.100 -0.496 0.000 0.765 308 P CB 0.409 31.933 31.700 -0.293 0.000 0.828 309 H N 1.785 120.758 119.070 -0.161 0.000 3.012 309 H HA 0.265 4.821 4.556 -0.001 0.000 0.367 309 H C -0.047 175.219 175.328 -0.104 0.000 1.211 309 H CA -0.327 55.642 56.048 -0.132 0.000 1.139 309 H CB 2.074 31.759 29.762 -0.127 0.000 1.838 309 H HN 0.424 nan 8.280 nan 0.000 0.550 310 Q N 0.612 120.455 119.800 0.071 0.000 2.149 310 Q HA 0.143 4.483 4.340 -0.001 0.000 0.221 310 Q C 0.246 176.246 176.000 -0.001 0.000 0.807 310 Q CA -0.079 55.736 55.803 0.019 0.000 1.000 310 Q CB 1.372 30.139 28.738 0.049 0.000 1.157 310 Q HN 0.701 nan 8.270 nan 0.000 0.487 324 I N -0.512 120.033 120.570 -0.043 0.000 2.828 324 I HA 0.794 4.963 4.170 -0.001 0.000 0.302 324 I C 0.339 176.318 176.117 -0.231 0.000 1.101 324 I CA -1.728 59.506 61.300 -0.110 0.000 1.031 324 I CB 2.259 40.179 38.000 -0.133 0.000 1.231 324 I HN 0.714 nan 8.210 nan 0.000 0.427 325 I N 0.912 121.319 120.570 -0.272 0.000 2.836 325 I HA 0.646 4.815 4.170 -0.001 0.000 0.285 325 I C 0.724 176.771 176.117 -0.117 0.000 1.174 325 I CA 0.346 61.397 61.300 -0.415 0.000 1.405 325 I CB 0.870 38.666 38.000 -0.341 0.000 1.385 325 I HN 0.929 nan 8.210 nan 0.000 0.594 326 G N 3.918 112.788 108.800 0.116 0.000 3.668 326 G HA2 0.117 4.076 3.960 -0.001 0.000 0.185 326 G HA3 0.117 4.076 3.960 -0.001 0.000 0.185 326 G C 0.819 175.845 174.900 0.210 0.000 1.159 326 G CA -0.248 44.938 45.100 0.143 0.000 0.875 326 G HN 0.634 nan 8.290 nan 0.000 0.689 327 L N 0.421 121.800 121.223 0.259 0.000 2.042 327 L HA -0.091 4.249 4.340 -0.001 0.000 0.210 327 L C 2.747 179.749 176.870 0.220 0.000 1.076 327 L CA 1.701 56.573 54.840 0.054 0.000 0.749 327 L CB -0.077 41.829 42.059 -0.255 0.000 0.893 327 L HN 0.256 nan 8.230 nan 0.000 0.432 328 Q N -0.788 119.133 119.800 0.202 0.000 2.378 328 Q HA -0.114 4.225 4.340 -0.001 0.000 0.205 328 Q C 1.507 177.706 176.000 0.332 0.000 0.954 328 Q CA 1.517 57.448 55.803 0.214 0.000 0.901 328 Q CB 0.271 29.136 28.738 0.212 0.000 0.981 328 Q HN 0.598 nan 8.270 nan 0.000 0.483 329 T N -4.689 110.025 114.554 0.268 0.000 3.040 329 T HA 0.399 4.748 4.350 -0.001 0.000 0.266 329 T C 1.451 176.240 174.700 0.148 0.000 1.005 329 T CA 0.277 62.505 62.100 0.213 0.000 0.906 329 T CB 0.620 69.532 68.868 0.074 0.000 1.082 329 T HN 0.173 nan 8.240 nan 0.000 0.531 330 A N 1.858 124.792 122.820 0.190 0.000 1.902 330 A HA 0.107 4.427 4.320 -0.001 0.000 0.217 330 A C 2.139 179.771 177.584 0.080 0.000 1.181 330 A CA 1.519 53.667 52.037 0.185 0.000 0.623 330 A CB -0.804 18.450 19.000 0.424 0.000 0.818 330 A HN 0.472 nan 8.150 nan 0.000 0.443 331 L N 0.706 121.897 121.223 -0.053 0.000 1.976 331 L HA -0.046 4.293 4.340 -0.001 0.000 0.209 331 L C -0.677 176.151 176.870 -0.070 0.000 1.071 331 L CA 2.561 57.268 54.840 -0.222 0.000 0.746 331 L CB -1.144 40.712 42.059 -0.337 0.000 0.890 331 L HN 0.202 nan 8.230 nan 0.000 0.432 332 P HA -0.111 nan 4.420 nan 0.000 0.218 332 P C 1.690 178.992 177.300 0.004 0.000 1.148 332 P CA 1.632 64.766 63.100 0.056 0.000 0.822 332 P CB -0.069 31.682 31.700 0.085 0.000 0.784 333 S N 0.464 116.153 115.700 -0.019 0.000 2.356 333 S HA -0.125 4.345 4.470 -0.001 0.000 0.223 333 S C 2.238 176.786 174.600 -0.086 0.000 1.032 333 S CA 1.540 59.713 58.200 -0.045 0.000 1.005 333 S CB -1.070 62.103 63.200 -0.044 0.000 0.867 333 S HN 0.204 nan 8.310 nan 0.000 0.449 334 A N 1.262 123.981 122.820 -0.167 0.000 1.933 334 A HA 0.015 4.335 4.320 -0.001 0.000 0.218 334 A C 2.092 179.657 177.584 -0.032 0.000 1.175 334 A CA 1.112 52.965 52.037 -0.305 0.000 0.628 334 A CB -0.724 17.967 19.000 -0.514 0.000 0.814 334 A HN 0.454 nan 8.150 nan 0.000 0.444 335 L N -0.785 120.461 121.223 0.038 0.000 2.191 335 L HA -0.182 4.157 4.340 -0.001 0.000 0.212 335 L C 2.511 179.492 176.870 0.185 0.000 1.103 335 L CA 1.488 56.433 54.840 0.175 0.000 0.769 335 L CB -0.363 41.801 42.059 0.175 0.000 0.908 335 L HN 0.496 nan 8.230 nan 0.000 0.438 336 E N 0.795 121.048 120.200 0.088 0.000 2.110 336 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 336 E C 2.121 178.765 176.600 0.074 0.000 0.988 336 E CA 1.277 57.715 56.400 0.063 0.000 0.804 336 E CB -0.175 29.541 29.700 0.027 0.000 0.745 336 E HN 0.435 nan 8.360 nan 0.000 0.458 337 L N -0.334 120.946 121.223 0.095 0.000 2.093 337 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 337 L C 2.359 179.327 176.870 0.163 0.000 1.085 337 L CA 1.300 56.211 54.840 0.119 0.000 0.755 337 L CB -0.704 41.445 42.059 0.150 0.000 0.904 337 L HN 0.252 nan 8.230 nan 0.000 0.435 338 Y N 1.287 121.632 120.300 0.075 0.000 2.145 338 Y HA -0.196 4.354 4.550 -0.001 0.000 0.286 338 Y C 2.699 178.637 175.900 0.064 0.000 1.145 338 Y CA 1.363 59.513 58.100 0.083 0.000 1.148 338 Y CB -0.271 38.253 38.460 0.107 0.000 0.981 338 Y HN -0.057 nan 8.280 nan 0.000 0.507 339 R N 0.355 120.765 120.500 -0.149 0.000 2.148 339 R HA -0.083 4.257 4.340 -0.001 0.000 0.227 339 R C 1.686 177.893 176.300 -0.156 0.000 1.103 339 R CA 1.415 57.359 56.100 -0.261 0.000 0.983 339 R CB -0.161 30.087 30.300 -0.086 0.000 0.874 339 R HN 0.346 nan 8.270 nan 0.000 0.451 340 K N -0.392 119.969 120.400 -0.065 0.000 2.458 340 K HA 0.095 4.414 4.320 -0.001 0.000 0.194 340 K C 0.728 177.313 176.600 -0.026 0.000 1.024 340 K CA 0.504 56.771 56.287 -0.033 0.000 1.108 340 K CB 0.817 33.318 32.500 0.002 0.000 0.846 340 K HN 0.331 nan 8.250 nan 0.000 0.518 341 G N 1.613 110.386 108.800 -0.046 0.000 2.162 341 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.260 341 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.260 341 G C 0.778 175.699 174.900 0.036 0.000 0.976 341 G CA 0.288 45.379 45.100 -0.014 0.000 0.655 341 G HN 0.332 nan 8.290 nan 0.000 0.533 342 I N 0.431 121.036 120.570 0.059 0.000 2.353 342 I HA 0.178 4.348 4.170 -0.001 0.000 0.248 342 I C 1.545 177.722 176.117 0.101 0.000 1.119 342 I CA 1.539 62.884 61.300 0.075 0.000 1.417 342 I CB -0.097 37.952 38.000 0.081 0.000 1.078 342 I HN 0.518 nan 8.210 nan 0.000 0.421 343 I N -2.994 117.666 120.570 0.150 0.000 2.865 343 I HA 0.443 4.612 4.170 -0.001 0.000 0.302 343 I C 0.087 176.357 176.117 0.255 0.000 1.140 343 I CA -0.930 60.474 61.300 0.173 0.000 1.021 343 I CB 1.999 40.108 38.000 0.182 0.000 1.233 343 I HN -0.136 nan 8.210 nan 0.000 0.427 344 S N 3.448 119.277 115.700 0.215 0.000 2.600 344 S HA 0.198 4.667 4.470 -0.001 0.000 0.265 344 S C 0.802 175.529 174.600 0.211 0.000 1.325 344 S CA -0.574 57.781 58.200 0.258 0.000 1.002 344 S CB 1.500 64.799 63.200 0.165 0.000 0.921 344 S HN 0.778 nan 8.310 nan 0.000 0.554 345 L N 1.511 122.795 121.223 0.102 0.000 2.046 345 L HA 0.008 4.348 4.340 -0.001 0.000 0.208 345 L C 2.553 179.447 176.870 0.041 0.000 1.077 345 L CA 1.991 56.724 54.840 -0.179 0.000 0.747 345 L CB -1.055 40.808 42.059 -0.327 0.000 0.896 345 L HN 0.985 nan 8.230 nan 0.000 0.432 346 K N -0.378 120.083 120.400 0.102 0.000 2.063 346 K HA -0.294 4.025 4.320 -0.001 0.000 0.208 346 K C 2.272 178.937 176.600 0.108 0.000 1.048 346 K CA 2.002 58.362 56.287 0.121 0.000 0.928 346 K CB -0.100 32.471 32.500 0.118 0.000 0.713 346 K HN 0.282 nan 8.250 nan 0.000 0.442 347 K N 0.953 121.412 120.400 0.098 0.000 2.103 347 K HA -0.095 4.225 4.320 -0.001 0.000 0.204 347 K C 2.108 178.753 176.600 0.075 0.000 1.052 347 K CA 0.958 57.287 56.287 0.071 0.000 0.945 347 K CB -0.219 32.321 32.500 0.067 0.000 0.722 347 K HN 0.234 nan 8.250 nan 0.000 0.443 348 L N 0.580 121.883 121.223 0.133 0.000 2.013 348 L HA -0.202 4.138 4.340 -0.001 0.000 0.212 348 L C 1.920 178.924 176.870 0.224 0.000 1.073 348 L CA 1.302 56.270 54.840 0.213 0.000 0.753 348 L CB -0.253 41.922 42.059 0.192 0.000 0.890 348 L HN 0.245 nan 8.230 nan 0.000 0.432 349 I N 0.058 120.756 120.570 0.213 0.000 2.252 349 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 349 I C 2.463 178.693 176.117 0.189 0.000 1.102 349 I CA 1.414 62.868 61.300 0.256 0.000 1.385 349 I CB -1.297 36.861 38.000 0.263 0.000 1.064 349 I HN 0.397 nan 8.210 nan 0.000 0.414 350 E N 0.475 120.744 120.200 0.114 0.000 2.097 350 E HA -0.231 4.118 4.350 -0.001 0.000 0.196 350 E C 2.250 178.857 176.600 0.011 0.000 1.000 350 E CA 1.418 57.855 56.400 0.062 0.000 0.804 350 E CB -0.177 29.540 29.700 0.027 0.000 0.740 350 E HN 0.426 nan 8.360 nan 0.000 0.454 351 M N -0.603 118.950 119.600 -0.078 0.000 2.476 351 M HA -0.067 4.412 4.480 -0.001 0.000 0.262 351 M C 0.994 177.167 176.300 -0.212 0.000 1.079 351 M CA 0.866 56.005 55.300 -0.268 0.000 1.104 351 M CB 0.203 32.394 32.600 -0.683 0.000 1.409 351 M HN 0.058 nan 8.290 nan 0.000 0.467 352 F N -0.678 119.282 119.950 0.017 0.000 2.746 352 F HA 0.047 4.574 4.527 -0.001 0.000 0.297 352 F C 2.170 178.013 175.800 0.072 0.000 1.113 352 F CA 0.800 58.768 58.000 -0.053 0.000 1.367 352 F CB -0.175 38.465 39.000 -0.600 0.000 1.111 352 F HN 0.172 nan 8.300 nan 0.000 0.590 353 T N -2.991 111.710 114.554 0.245 0.000 3.364 353 T HA 0.127 4.476 4.350 -0.001 0.000 0.179 353 T C 1.598 176.382 174.700 0.140 0.000 0.939 353 T CA 0.283 62.518 62.100 0.226 0.000 1.094 353 T CB -0.812 68.201 68.868 0.242 0.000 1.532 353 T HN -0.110 nan 8.240 nan 0.000 0.346 354 I N 3.140 123.773 120.570 0.106 0.000 2.394 354 I HA 0.019 4.189 4.170 -0.001 0.000 0.251 354 I C 1.794 177.941 176.117 0.050 0.000 1.136 354 I CA 1.255 62.597 61.300 0.070 0.000 1.425 354 I CB -0.833 37.201 38.000 0.057 0.000 1.079 354 I HN 0.271 nan 8.210 nan 0.000 0.425 355 N N 1.490 120.214 118.700 0.039 0.000 2.058 355 N HA -0.090 4.649 4.740 -0.001 0.000 0.191 355 N C -0.902 174.623 175.510 0.025 0.000 1.037 355 N CA 2.076 55.136 53.050 0.016 0.000 0.848 355 N CB -2.108 36.366 38.487 -0.022 0.000 1.021 355 N HN 0.334 nan 8.380 nan 0.000 0.422 356 P HA -0.016 nan 4.420 nan 0.000 0.218 356 P C 0.995 178.315 177.300 0.032 0.000 1.149 356 P CA 1.358 64.477 63.100 0.032 0.000 0.817 356 P CB -0.004 31.742 31.700 0.077 0.000 0.785 357 A N 0.805 123.658 122.820 0.054 0.000 1.908 357 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 357 A C 2.411 180.014 177.584 0.032 0.000 1.181 357 A CA 1.700 53.763 52.037 0.044 0.000 0.627 357 A CB -1.226 17.806 19.000 0.053 0.000 0.818 357 A HN 0.099 nan 8.150 nan 0.000 0.445 358 R N -0.852 119.668 120.500 0.033 0.000 2.115 358 R HA 0.083 4.422 4.340 -0.001 0.000 0.226 358 R C 1.941 178.274 176.300 0.055 0.000 1.100 358 R CA 1.180 57.298 56.100 0.031 0.000 0.980 358 R CB -0.370 29.940 30.300 0.018 0.000 0.875 358 R HN 0.587 nan 8.270 nan 0.000 0.445 359 I N 1.030 121.639 120.570 0.065 0.000 2.179 359 I HA -0.250 3.920 4.170 -0.001 0.000 0.242 359 I C 2.074 178.257 176.117 0.109 0.000 1.088 359 I CA 1.384 62.775 61.300 0.150 0.000 1.357 359 I CB -0.128 37.880 38.000 0.014 0.000 1.051 359 I HN 0.195 nan 8.210 nan 0.000 0.409 360 I N -1.628 118.944 120.570 0.004 0.000 3.793 360 I HA 0.376 4.545 4.170 -0.001 0.000 0.315 360 I C 1.273 177.393 176.117 0.004 0.000 1.275 360 I CA 0.351 61.635 61.300 -0.027 0.000 1.214 360 I CB -0.401 37.554 38.000 -0.074 0.000 1.018 360 I HN 0.233 nan 8.210 nan 0.000 0.439 361 G N 2.425 111.244 108.800 0.032 0.000 2.273 361 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.280 361 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.280 361 G C 0.126 175.036 174.900 0.017 0.000 1.047 361 G CA 0.366 45.485 45.100 0.031 0.000 0.869 361 G HN 0.809 nan 8.290 nan 0.000 0.502 362 V N -3.297 116.624 119.914 0.013 0.000 2.732 362 V HA 0.789 4.908 4.120 -0.001 0.000 0.310 362 V C 0.418 176.521 176.094 0.016 0.000 1.053 362 V CA -0.879 61.426 62.300 0.010 0.000 0.957 362 V CB 2.253 34.079 31.823 0.005 0.000 1.018 362 V HN 0.069 nan 8.190 nan 0.000 0.452 363 D N 2.664 123.072 120.400 0.012 0.000 3.057 363 D HA 0.399 5.039 4.640 -0.001 0.000 0.246 363 D C -0.101 176.209 176.300 0.017 0.000 1.238 363 D CA 0.287 54.295 54.000 0.013 0.000 0.949 363 D CB -0.559 40.246 40.800 0.008 0.000 1.086 363 D HN 0.633 nan 8.370 nan 0.000 0.487 364 L N -1.484 119.754 121.223 0.026 0.000 2.343 364 L HA 0.583 4.922 4.340 -0.001 0.000 0.264 364 L C 1.585 178.485 176.870 0.050 0.000 1.050 364 L CA -0.931 53.930 54.840 0.035 0.000 0.956 364 L CB 0.720 42.803 42.059 0.041 0.000 1.576 364 L HN 0.158 nan 8.230 nan 0.000 0.521 365 G N 0.154 108.995 108.800 0.070 0.000 2.168 365 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.257 365 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.257 365 G C 0.079 175.024 174.900 0.075 0.000 0.997 365 G CA 0.683 45.838 45.100 0.092 0.000 0.708 365 G HN 0.642 nan 8.290 nan 0.000 0.520 366 T N -1.315 113.270 114.554 0.051 0.000 2.887 366 T HA 0.672 5.021 4.350 -0.001 0.000 0.292 366 T C 0.461 175.173 174.700 0.020 0.000 1.087 366 T CA -0.653 61.468 62.100 0.034 0.000 1.009 366 T CB 1.218 70.098 68.868 0.019 0.000 1.203 366 T HN 0.372 nan 8.240 nan 0.000 0.518 367 L N 1.961 123.187 121.223 0.004 0.000 3.202 367 L HA 0.399 4.739 4.340 -0.001 0.000 0.278 367 L C 0.753 177.604 176.870 -0.031 0.000 1.268 367 L CA -0.394 54.437 54.840 -0.015 0.000 1.034 367 L CB 0.227 42.273 42.059 -0.021 0.000 1.407 367 L HN 0.395 nan 8.230 nan 0.000 0.581 368 K N 1.584 121.970 120.400 -0.023 0.000 2.436 368 K HA 0.196 4.516 4.320 -0.001 0.000 0.275 368 K C 0.058 176.638 176.600 -0.034 0.000 0.999 368 K CA -0.160 56.109 56.287 -0.031 0.000 0.980 368 K CB 0.997 33.485 32.500 -0.019 0.000 0.919 368 K HN 0.192 nan 8.250 nan 0.000 0.484 369 L N 1.867 123.065 121.223 -0.042 0.000 2.540 369 L HA -0.100 4.240 4.340 -0.001 0.000 0.276 369 L C 1.481 178.334 176.870 -0.029 0.000 1.212 369 L CA 0.828 55.644 54.840 -0.040 0.000 0.893 369 L CB -0.113 41.920 42.059 -0.044 0.000 1.138 369 L HN 1.110 nan 8.230 nan 0.000 0.491 370 G N 2.074 110.858 108.800 -0.026 0.000 2.217 370 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.246 370 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.246 370 G C 0.373 175.263 174.900 -0.017 0.000 0.990 370 G CA 0.140 45.228 45.100 -0.020 0.000 0.627 370 G HN 0.559 nan 8.290 nan 0.000 0.522 371 S N 2.143 117.833 115.700 -0.016 0.000 2.603 371 S HA 0.547 5.016 4.470 -0.001 0.000 0.268 371 S C -2.080 172.513 174.600 -0.012 0.000 1.317 371 S CA -0.771 57.423 58.200 -0.011 0.000 1.012 371 S CB 1.239 64.435 63.200 -0.007 0.000 0.926 371 S HN 0.221 nan 8.310 nan 0.000 0.539 372 P HA 0.061 nan 4.420 nan 0.000 0.264 372 P C -1.082 176.211 177.300 -0.012 0.000 1.183 372 P CA 0.036 63.130 63.100 -0.009 0.000 0.763 372 P CB 0.219 31.916 31.700 -0.005 0.000 0.807 373 A N 2.818 125.628 122.820 -0.017 0.000 3.091 373 A HA 0.148 4.468 4.320 -0.001 0.000 0.264 373 A C -0.293 177.278 177.584 -0.022 0.000 1.673 373 A CA -0.087 51.937 52.037 -0.022 0.000 1.362 373 A CB -1.079 17.903 19.000 -0.029 0.000 1.137 373 A HN 0.334 nan 8.150 nan 0.000 0.617 374 D N 1.243 121.634 120.400 -0.015 0.000 2.347 374 D HA 0.554 5.194 4.640 -0.001 0.000 0.235 374 D C -0.288 175.996 176.300 -0.026 0.000 1.149 374 D CA 0.533 54.523 54.000 -0.016 0.000 0.850 374 D CB 0.839 41.639 40.800 -0.000 0.000 1.061 374 D HN 0.424 nan 8.370 nan 0.000 0.487 375 I N 1.177 121.719 120.570 -0.047 0.000 2.607 375 I HA 0.258 4.427 4.170 -0.001 0.000 0.290 375 I C -0.241 175.816 176.117 -0.099 0.000 1.129 375 I CA -0.658 60.608 61.300 -0.057 0.000 1.042 375 I CB 2.506 40.478 38.000 -0.046 0.000 1.242 375 I HN -0.007 nan 8.210 nan 0.000 0.421 376 T N 6.468 120.933 114.554 -0.147 0.000 2.807 376 T HA 0.664 5.013 4.350 -0.001 0.000 0.279 376 T C -0.351 174.316 174.700 -0.056 0.000 0.993 376 T CA -0.344 61.619 62.100 -0.230 0.000 0.970 376 T CB 1.312 69.774 68.868 -0.677 0.000 0.950 376 T HN 0.280 nan 8.240 nan 0.000 0.441 377 I N 4.906 125.488 120.570 0.020 0.000 2.439 377 I HA 0.545 4.715 4.170 -0.001 0.000 0.285 377 I C -0.855 175.340 176.117 0.130 0.000 1.021 377 I CA -0.981 60.362 61.300 0.072 0.000 1.091 377 I CB 0.947 39.044 38.000 0.162 0.000 1.242 377 I HN 0.611 nan 8.210 nan 0.000 0.439 378 F N 3.494 123.440 119.950 -0.008 0.000 2.613 378 F HA 0.674 5.200 4.527 -0.001 0.000 0.314 378 F C -1.130 174.682 175.800 0.021 0.000 1.075 378 F CA -1.084 56.908 58.000 -0.014 0.000 0.945 378 F CB 1.376 40.364 39.000 -0.021 0.000 1.310 378 F HN 0.198 nan 8.300 nan 0.000 0.467 379 D N 3.464 124.013 120.400 0.248 0.000 2.392 379 D HA 0.416 5.055 4.640 -0.001 0.000 0.228 379 D C -1.997 174.489 176.300 0.309 0.000 1.074 379 D CA -2.733 51.366 54.000 0.165 0.000 0.838 379 D CB 1.989 42.844 40.800 0.092 0.000 1.067 379 D HN 0.248 nan 8.370 nan 0.000 0.511 380 P HA -0.033 nan 4.420 nan 0.000 0.225 380 P C -0.009 177.442 177.300 0.252 0.000 1.148 380 P CA 0.920 64.238 63.100 0.363 0.000 0.779 380 P CB 0.285 32.189 31.700 0.341 0.000 0.780 381 N N -1.322 117.490 118.700 0.187 0.000 2.187 381 N HA 0.059 4.799 4.740 -0.001 0.000 0.212 381 N C 0.341 175.930 175.510 0.132 0.000 1.152 381 N CA -0.284 52.851 53.050 0.143 0.000 0.872 381 N CB 0.280 38.829 38.487 0.104 0.000 1.025 381 N HN 0.027 nan 8.380 nan 0.000 0.514 382 K N 2.016 122.511 120.400 0.158 0.000 2.312 382 K HA 0.124 4.444 4.320 -0.001 0.000 0.287 382 K C -0.551 176.194 176.600 0.243 0.000 1.062 382 K CA -0.145 56.235 56.287 0.154 0.000 0.934 382 K CB 0.563 33.132 32.500 0.114 0.000 1.027 382 K HN 0.071 nan 8.250 nan 0.000 0.478 383 E N 4.836 125.151 120.200 0.193 0.000 2.266 383 E HA 0.295 4.644 4.350 -0.001 0.000 0.277 383 E C -0.662 176.112 176.600 0.291 0.000 1.018 383 E CA -0.544 55.966 56.400 0.184 0.000 0.840 383 E CB 0.919 30.666 29.700 0.078 0.000 1.082 383 E HN 0.604 nan 8.360 nan 0.000 0.395 384 W N 1.857 123.146 121.300 -0.020 0.000 2.937 384 W HA 0.554 5.214 4.660 -0.001 0.000 0.360 384 W C -2.153 174.332 176.519 -0.057 0.000 1.215 384 W CA -0.775 56.549 57.345 -0.035 0.000 1.183 384 W CB 0.311 29.755 29.460 -0.026 0.000 1.458 384 W HN 0.343 nan 8.180 nan 0.000 0.574 385 I N 2.149 122.694 120.570 -0.041 0.000 2.569 385 I HA 0.235 4.404 4.170 -0.001 0.000 0.290 385 I C -0.824 175.143 176.117 -0.249 0.000 1.088 385 I CA -1.097 60.007 61.300 -0.326 0.000 1.047 385 I CB 2.333 40.204 38.000 -0.214 0.000 1.237 385 I HN 0.254 nan 8.210 nan 0.000 0.421 386 L N 7.947 128.877 121.223 -0.488 0.000 2.385 386 L HA 0.336 4.675 4.340 -0.001 0.000 0.281 386 L C -0.270 176.136 176.870 -0.773 0.000 1.106 386 L CA 0.646 55.292 54.840 -0.324 0.000 0.856 386 L CB -0.591 41.334 42.059 -0.225 0.000 1.186 386 L HN 0.835 nan 8.230 nan 0.000 0.453 387 N N 1.909 120.187 118.700 -0.704 0.000 3.449 387 N HA 0.155 4.895 4.740 -0.001 0.000 0.312 387 N C 0.177 175.476 175.510 -0.351 0.000 1.582 387 N CA -0.142 52.265 53.050 -1.072 0.000 0.850 387 N CB 0.102 38.180 38.487 -0.682 0.000 1.822 387 N HN 0.323 nan 8.380 nan 0.000 0.577 388 E N -0.312 119.864 120.200 -0.040 0.000 2.333 388 E HA -0.154 4.195 4.350 -0.001 0.000 0.198 388 E C 0.094 176.750 176.600 0.094 0.000 1.007 388 E CA 1.286 57.794 56.400 0.180 0.000 0.845 388 E CB -0.236 29.588 29.700 0.207 0.000 0.766 388 E HN 0.620 nan 8.360 nan 0.000 0.507 389 E N 0.659 120.877 120.200 0.031 0.000 2.299 389 E HA -0.030 4.319 4.350 -0.001 0.000 0.193 389 E C 1.692 178.327 176.600 0.058 0.000 0.998 389 E CA 1.685 58.109 56.400 0.040 0.000 0.851 389 E CB 0.200 29.913 29.700 0.022 0.000 0.795 389 E HN 0.610 nan 8.360 nan 0.000 0.492 390 T N -2.640 111.957 114.554 0.071 0.000 2.958 390 T HA 0.081 4.430 4.350 -0.001 0.000 0.256 390 T C 0.758 175.545 174.700 0.144 0.000 0.983 390 T CA -0.425 61.744 62.100 0.115 0.000 0.924 390 T CB -0.124 68.874 68.868 0.216 0.000 1.136 390 T HN -0.149 nan 8.240 nan 0.000 0.506 391 N N 1.504 120.304 118.700 0.166 0.000 2.468 391 N HA 0.201 4.940 4.740 -0.001 0.000 0.265 391 N C 0.445 176.062 175.510 0.177 0.000 1.199 391 N CA -0.165 53.026 53.050 0.235 0.000 0.928 391 N CB 0.366 39.099 38.487 0.409 0.000 1.059 391 N HN 0.321 nan 8.380 nan 0.000 0.467 392 L N 1.032 122.345 121.223 0.150 0.000 2.693 392 L HA 0.228 4.568 4.340 -0.001 0.000 0.235 392 L C 0.904 177.835 176.870 0.102 0.000 1.127 392 L CA -0.150 54.752 54.840 0.105 0.000 0.914 392 L CB -0.048 42.052 42.059 0.068 0.000 1.193 392 L HN 0.429 nan 8.230 nan 0.000 0.502 393 S N 0.164 115.944 115.700 0.134 0.000 2.580 393 S HA 0.111 4.580 4.470 -0.001 0.000 0.274 393 S C 1.174 175.823 174.600 0.082 0.000 1.329 393 S CA -0.367 57.904 58.200 0.118 0.000 1.036 393 S CB 0.941 64.226 63.200 0.142 0.000 0.919 393 S HN 0.181 nan 8.310 nan 0.000 0.515 394 K N 1.610 122.041 120.400 0.051 0.000 2.504 394 K HA 0.076 4.395 4.320 -0.001 0.000 0.195 394 K C 0.271 176.870 176.600 -0.001 0.000 1.036 394 K CA 0.365 56.669 56.287 0.030 0.000 0.984 394 K CB 0.065 32.578 32.500 0.021 0.000 0.788 394 K HN 0.369 nan 8.250 nan 0.000 0.488 395 S N -0.231 115.456 115.700 -0.021 0.000 2.726 395 S HA 0.430 4.900 4.470 -0.001 0.000 0.308 395 S C 0.274 174.812 174.600 -0.103 0.000 1.115 395 S CA -0.869 57.286 58.200 -0.075 0.000 0.965 395 S CB 1.819 64.956 63.200 -0.105 0.000 1.145 395 S HN 0.121 nan 8.310 nan 0.000 0.532 396 R N 0.834 121.210 120.500 -0.207 0.000 2.590 396 R HA 0.164 4.503 4.340 -0.001 0.000 0.410 396 R C -0.547 175.589 176.300 -0.274 0.000 1.010 396 R CA -0.226 55.653 56.100 -0.368 0.000 1.155 396 R CB 0.101 29.868 30.300 -0.889 0.000 1.455 396 R HN 0.602 nan 8.270 nan 0.000 0.567 397 N N 1.504 120.113 118.700 -0.152 0.000 2.739 397 N HA -0.003 4.736 4.740 -0.001 0.000 0.266 397 N C -0.834 174.647 175.510 -0.047 0.000 1.168 397 N CA 0.387 53.379 53.050 -0.096 0.000 1.055 397 N CB 1.154 39.616 38.487 -0.043 0.000 1.393 397 N HN -0.087 nan 8.380 nan 0.000 0.514 398 T N 0.314 114.866 114.554 -0.003 0.000 3.012 398 T HA 0.316 4.666 4.350 -0.001 0.000 0.330 398 T C -2.379 172.372 174.700 0.086 0.000 1.321 398 T CA -1.103 61.020 62.100 0.039 0.000 1.067 398 T CB 1.892 70.795 68.868 0.059 0.000 1.235 398 T HN 0.153 nan 8.240 nan 0.000 0.479 399 P HA 0.164 nan 4.420 nan 0.000 0.237 399 P C 1.396 178.743 177.300 0.078 0.000 1.178 399 P CA 0.324 63.470 63.100 0.077 0.000 0.766 399 P CB 0.157 31.898 31.700 0.068 0.000 0.876 400 L N -2.057 119.207 121.223 0.068 0.000 2.492 400 L HA 0.075 4.415 4.340 -0.001 0.000 0.223 400 L C 1.462 178.352 176.870 0.032 0.000 1.132 400 L CA -0.162 54.686 54.840 0.014 0.000 0.850 400 L CB -0.555 41.480 42.059 -0.039 0.000 0.966 400 L HN 0.116 nan 8.230 nan 0.000 0.454 401 W N 2.109 123.372 121.300 -0.061 0.000 2.476 401 W HA -0.017 4.642 4.660 -0.001 0.000 0.338 401 W C 1.068 177.554 176.519 -0.054 0.000 1.328 401 W CA 1.527 58.842 57.345 -0.050 0.000 1.300 401 W CB 0.321 29.765 29.460 -0.027 0.000 1.252 401 W HN 0.383 nan 8.180 nan 0.000 0.568 402 G N 3.625 112.094 108.800 -0.551 0.000 2.179 402 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.260 402 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.260 402 G C 0.282 175.046 174.900 -0.226 0.000 0.977 402 G CA 0.221 45.078 45.100 -0.404 0.000 0.641 402 G HN 0.385 nan 8.290 nan 0.000 0.533 403 K N 0.395 120.671 120.400 -0.205 0.000 2.144 403 K HA 0.604 4.923 4.320 -0.001 0.000 0.270 403 K C 0.621 177.082 176.600 -0.231 0.000 1.005 403 K CA -0.825 55.362 56.287 -0.166 0.000 0.932 403 K CB 1.615 34.039 32.500 -0.126 0.000 1.021 403 K HN 0.116 nan 8.250 nan 0.000 0.462 404 V N 4.476 124.285 119.914 -0.176 0.000 2.479 404 V HA 0.101 4.221 4.120 -0.001 0.000 0.281 404 V C 0.491 176.447 176.094 -0.229 0.000 1.031 404 V CA -0.182 62.004 62.300 -0.189 0.000 1.038 404 V CB -0.209 31.549 31.823 -0.108 0.000 0.981 404 V HN 0.418 nan 8.190 nan 0.000 0.478 405 L N 5.096 126.094 121.223 -0.375 0.000 2.334 405 L HA 0.659 4.998 4.340 -0.001 0.000 0.272 405 L C -0.064 176.683 176.870 -0.204 0.000 1.020 405 L CA -0.712 53.893 54.840 -0.391 0.000 0.812 405 L CB 1.558 43.127 42.059 -0.816 0.000 1.264 405 L HN 0.514 nan 8.230 nan 0.000 0.439 406 K N 1.383 121.753 120.400 -0.049 0.000 2.502 406 K HA 0.661 4.981 4.320 -0.001 0.000 0.254 406 K C -0.763 175.934 176.600 0.161 0.000 0.947 406 K CA -0.296 56.040 56.287 0.081 0.000 0.834 406 K CB 1.734 34.270 32.500 0.061 0.000 1.112 406 K HN 0.821 nan 8.250 nan 0.000 0.427 407 G N 3.418 112.373 108.800 0.258 0.000 3.187 407 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.682 407 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.682 407 G C -1.772 173.337 174.900 0.349 0.000 1.266 407 G CA -0.863 44.397 45.100 0.266 0.000 0.902 407 G HN 0.523 nan 8.290 nan 0.000 0.589 408 K N 1.560 122.086 120.400 0.209 0.000 2.543 408 K HA 0.584 4.903 4.320 -0.001 0.000 0.255 408 K C -0.103 176.497 176.600 0.000 0.000 0.934 408 K CA -0.901 55.381 56.287 -0.009 0.000 0.810 408 K CB 2.443 34.790 32.500 -0.256 0.000 1.315 408 K HN 0.549 nan 8.250 nan 0.000 0.433 409 V N 5.956 125.812 119.914 -0.096 0.000 2.521 409 V HA 0.016 4.135 4.120 -0.001 0.000 0.286 409 V C 1.235 177.318 176.094 -0.018 0.000 1.034 409 V CA -0.049 62.226 62.300 -0.042 0.000 1.045 409 V CB 0.812 32.533 31.823 -0.171 0.000 0.974 409 V HN 0.719 nan 8.190 nan 0.000 0.480 410 I N 4.159 124.709 120.570 -0.032 0.000 2.810 410 I HA 0.189 4.359 4.170 -0.001 0.000 0.262 410 I C 0.200 176.033 176.117 -0.473 0.000 1.131 410 I CA 0.949 62.097 61.300 -0.253 0.000 1.453 410 I CB -0.398 37.436 38.000 -0.277 0.000 1.161 410 I HN 0.494 nan 8.210 nan 0.000 0.444 411 Y N -0.114 120.199 120.300 0.021 0.000 2.504 411 Y HA 0.492 5.041 4.550 -0.001 0.000 0.344 411 Y C -0.117 175.789 175.900 0.010 0.000 1.023 411 Y CA -0.905 57.197 58.100 0.003 0.000 1.020 411 Y CB 1.809 40.242 38.460 -0.045 0.000 1.282 411 Y HN -0.288 nan 8.280 nan 0.000 0.454 412 T N 4.256 118.931 114.554 0.203 0.000 2.848 412 T HA 0.684 5.033 4.350 -0.001 0.000 0.285 412 T C -0.786 173.948 174.700 0.057 0.000 0.995 412 T CA -0.512 61.624 62.100 0.060 0.000 0.970 412 T CB 0.857 69.740 68.868 0.025 0.000 0.976 412 T HN 0.377 nan 8.240 nan 0.000 0.441 413 I N 2.888 123.460 120.570 0.002 0.000 2.418 413 I HA 0.502 4.672 4.170 -0.001 0.000 0.287 413 I C -0.406 175.700 176.117 -0.018 0.000 1.008 413 I CA -0.898 60.397 61.300 -0.009 0.000 1.104 413 I CB 1.920 39.899 38.000 -0.034 0.000 1.264 413 I HN 0.285 nan 8.210 nan 0.000 0.438 414 K N 5.475 125.869 120.400 -0.010 0.000 2.358 414 K HA 0.323 4.642 4.320 -0.001 0.000 0.260 414 K C -0.344 176.248 176.600 -0.012 0.000 0.956 414 K CA -0.207 56.075 56.287 -0.010 0.000 0.834 414 K CB 0.750 33.249 32.500 -0.003 0.000 1.102 414 K HN 0.493 nan 8.250 nan 0.000 0.431 415 D N 3.981 124.372 120.400 -0.014 0.000 2.737 415 D HA -0.214 4.425 4.640 -0.001 0.000 0.233 415 D C 0.554 176.842 176.300 -0.020 0.000 1.155 415 D CA 1.901 55.892 54.000 -0.016 0.000 0.667 415 D CB -0.978 39.813 40.800 -0.014 0.000 1.060 415 D HN 1.059 nan 8.370 nan 0.000 0.427 416 G N -0.094 108.691 108.800 -0.025 0.000 2.179 416 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.260 416 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.260 416 G C 0.306 175.187 174.900 -0.033 0.000 0.977 416 G CA 0.754 45.835 45.100 -0.032 0.000 0.641 416 G HN 0.591 nan 8.290 nan 0.000 0.533 417 K N 0.386 120.772 120.400 -0.024 0.000 2.206 417 K HA 0.655 4.974 4.320 -0.001 0.000 0.264 417 K C 0.609 177.202 176.600 -0.012 0.000 0.967 417 K CA -1.036 55.239 56.287 -0.020 0.000 0.844 417 K CB 0.631 33.122 32.500 -0.014 0.000 1.099 417 K HN 0.138 nan 8.250 nan 0.000 0.441 418 M N 5.798 125.390 119.600 -0.012 0.000 2.364 418 M HA -0.025 4.454 4.480 -0.001 0.000 0.342 418 M C 0.525 176.840 176.300 0.024 0.000 1.601 418 M CA 0.025 55.333 55.300 0.012 0.000 1.156 418 M CB 0.560 33.169 32.600 0.014 0.000 1.912 418 M HN 0.640 nan 8.290 nan 0.000 0.460 419 V N 3.776 123.718 119.914 0.047 0.000 3.661 419 V HA 0.258 4.377 4.120 -0.001 0.000 0.271 419 V C -0.317 175.851 176.094 0.124 0.000 1.315 419 V CA -0.028 62.308 62.300 0.059 0.000 1.072 419 V CB -0.557 31.293 31.823 0.046 0.000 0.830 419 V HN 0.806 nan 8.190 nan 0.000 0.443 420 Y N 1.193 121.486 120.300 -0.012 0.000 2.479 420 Y HA 0.669 5.219 4.550 -0.000 0.000 0.338 420 Y C -0.801 175.087 175.900 -0.021 0.000 1.055 420 Y CA -1.326 56.753 58.100 -0.035 0.000 1.023 420 Y CB 1.833 40.251 38.460 -0.069 0.000 1.287 420 Y HN 0.149 nan 8.280 nan 0.000 0.447 421 K N 4.794 124.677 120.400 -0.862 0.000 2.482 421 K HA 0.331 4.650 4.320 -0.001 0.000 0.251 421 K C -1.238 174.694 176.600 -1.112 0.000 0.936 421 K CA -0.680 55.127 56.287 -0.799 0.000 0.791 421 K CB 1.734 34.038 32.500 -0.327 0.000 1.213 421 K HN 0.840 nan 8.250 nan 0.000 0.428 422 D N 0.000 119.900 120.400 -0.834 0.000 6.856 422 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 422 D CA 0.000 53.712 54.000 -0.481 0.000 0.868 422 D CB 0.000 40.615 40.800 -0.309 0.000 0.688 422 D HN 0.000 nan 8.370 nan 0.000 0.683