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 2bpb_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTVTLPFAN GERPLVMYPG KRPLIGLTAR PPQLETPFSV FDEGLITPND DATA SEQUENCE AFFVRYHLAG IPLEIDPDAF RLEIKGKVGT PLSLSLQDLK NDFPASEVVA DATA SEQUENCE VNQCSGNSRG FVEPRVGGGQ LANGAMGNAR WRGVPLKAVL EKAGVQAGAK DATA SEQUENCE QVTFGGLDGP VIPETPDFVK ALSIDHATDG EVMLAYSMNG ADLPWLNGYP DATA SEQUENCE LRLVVPGYYG TYWVKHLNEI TVIDKEFDGF WMKTAYRIPD NACACTEPGK DATA SEQUENCE APTATIPINR FDVRSFITNV ENGASVKAGE VPLRGIAFDG GYGITQVSVS DATA SEQUENCE ADAGKSWTNA TLDPGLGKYS FRGWKAVLPL TKGDHVLMCR ATNARGETQP DATA SEQUENCE MQATWNPAGY MRNVVEATRV IAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 D N -0.057 120.347 120.400 0.006 0.000 2.672 2 D HA 0.227 4.867 4.640 0.000 0.000 0.321 2 D C 0.082 176.390 176.300 0.013 0.000 1.496 2 D CA 1.158 55.163 54.000 0.010 0.000 0.901 2 D CB -0.741 40.063 40.800 0.008 0.000 1.441 2 D HN 0.820 nan 8.370 nan 0.000 0.423 3 T N -1.433 113.126 114.554 0.009 0.000 2.906 3 T HA 0.753 5.104 4.350 0.000 0.000 0.295 3 T C -0.093 174.609 174.700 0.003 0.000 1.075 3 T CA -0.556 61.549 62.100 0.009 0.000 1.005 3 T CB 2.322 71.194 68.868 0.005 0.000 1.136 3 T HN 0.411 nan 8.240 nan 0.000 0.498 4 V N -1.349 118.564 119.914 -0.001 0.000 3.074 4 V HA 0.922 5.042 4.120 0.000 0.000 0.314 4 V C -0.605 175.467 176.094 -0.037 0.000 1.117 4 V CA -0.861 61.431 62.300 -0.013 0.000 1.014 4 V CB 1.798 33.617 31.823 -0.006 0.000 1.057 4 V HN 1.074 nan 8.190 nan 0.000 0.438 5 T N 3.687 118.207 114.554 -0.057 0.000 2.809 5 T HA 0.617 4.967 4.350 0.000 0.000 0.284 5 T C -0.264 174.335 174.700 -0.168 0.000 0.992 5 T CA -0.302 61.737 62.100 -0.103 0.000 0.957 5 T CB 0.942 69.764 68.868 -0.077 0.000 0.942 5 T HN 0.670 nan 8.240 nan 0.000 0.439 6 L N 4.978 126.011 121.223 -0.317 0.000 2.439 6 L HA 0.306 4.647 4.340 0.000 0.000 0.269 6 L C -1.344 175.165 176.870 -0.603 0.000 1.179 6 L CA -1.971 52.552 54.840 -0.528 0.000 0.828 6 L CB 0.372 41.890 42.059 -0.902 0.000 1.106 6 L HN 0.399 nan 8.230 nan 0.000 0.467 7 P HA 0.078 nan 4.420 nan 0.000 0.238 7 P C -1.104 176.202 177.300 0.010 0.000 1.714 7 P CA 0.243 63.292 63.100 -0.085 0.000 0.908 7 P CB -0.705 31.087 31.700 0.153 0.000 1.893 8 F N -2.618 117.320 119.950 -0.020 0.000 2.711 8 F HA 0.759 5.286 4.527 0.000 0.000 0.313 8 F C -0.651 175.128 175.800 -0.035 0.000 1.141 8 F CA -2.563 55.410 58.000 -0.046 0.000 0.941 8 F CB 0.279 39.161 39.000 -0.196 0.000 1.349 8 F HN -0.109 nan 8.300 nan 0.000 0.464 9 A N 1.663 124.661 122.820 0.298 0.000 2.498 9 A HA 0.337 4.657 4.320 0.000 0.000 0.239 9 A C 0.654 178.363 177.584 0.208 0.000 1.068 9 A CA 0.438 52.580 52.037 0.175 0.000 0.766 9 A CB -0.570 18.503 19.000 0.122 0.000 1.003 9 A HN 1.371 nan 8.150 nan 0.000 0.497 10 N N 0.221 118.988 118.700 0.112 0.000 2.714 10 N HA -0.155 4.586 4.740 0.000 0.000 0.253 10 N C 0.697 176.270 175.510 0.105 0.000 1.024 10 N CA 1.437 54.545 53.050 0.096 0.000 0.726 10 N CB -1.152 37.394 38.487 0.098 0.000 0.908 10 N HN 1.016 nan 8.380 nan 0.000 0.542 11 G N -0.537 108.254 108.800 -0.014 0.000 3.088 11 G HA2 -0.011 3.949 3.960 0.000 0.000 0.217 11 G HA3 -0.011 3.949 3.960 0.000 0.000 0.217 11 G C 0.266 175.078 174.900 -0.148 0.000 1.159 11 G CA -0.088 44.884 45.100 -0.213 0.000 0.760 11 G HN 0.556 nan 8.290 nan 0.000 0.550 12 E N 1.141 121.308 120.200 -0.056 0.000 2.384 12 E HA 0.222 4.572 4.350 0.000 0.000 0.266 12 E C -0.243 176.352 176.600 -0.009 0.000 1.012 12 E CA 0.068 56.448 56.400 -0.033 0.000 0.901 12 E CB 0.400 30.094 29.700 -0.010 0.000 0.967 12 E HN 0.019 nan 8.360 nan 0.000 0.435 13 R N 4.309 124.806 120.500 -0.006 0.000 2.698 13 R HA 0.398 4.738 4.340 0.000 0.000 0.275 13 R C -2.587 173.728 176.300 0.025 0.000 1.001 13 R CA -2.104 54.008 56.100 0.020 0.000 0.896 13 R CB 1.595 31.911 30.300 0.026 0.000 1.218 13 R HN 0.487 nan 8.270 nan 0.000 0.462 14 P HA 0.230 nan 4.420 nan 0.000 0.275 14 P C -0.319 177.012 177.300 0.051 0.000 1.227 14 P CA -0.350 62.775 63.100 0.041 0.000 0.781 14 P CB 0.879 32.608 31.700 0.047 0.000 0.906 15 L N 3.154 124.403 121.223 0.043 0.000 2.290 15 L HA 0.348 4.688 4.340 0.000 0.000 0.284 15 L C 0.626 177.535 176.870 0.065 0.000 1.078 15 L CA -0.659 54.213 54.840 0.052 0.000 0.815 15 L CB 1.044 43.124 42.059 0.035 0.000 1.162 15 L HN 0.235 nan 8.230 nan 0.000 0.435 16 V N 1.774 121.752 119.914 0.106 0.000 2.823 16 V HA 0.597 4.717 4.120 0.000 0.000 0.312 16 V C -0.316 175.881 176.094 0.172 0.000 1.072 16 V CA -0.796 61.584 62.300 0.132 0.000 0.937 16 V CB 2.348 34.301 31.823 0.216 0.000 1.013 16 V HN 0.659 nan 8.190 nan 0.000 0.430 17 M N 3.980 123.627 119.600 0.077 0.000 2.125 17 M HA 0.558 5.038 4.480 0.000 0.000 0.321 17 M C -1.657 174.644 176.300 0.001 0.000 0.983 17 M CA -0.137 55.208 55.300 0.074 0.000 0.934 17 M CB 1.505 34.112 32.600 0.012 0.000 1.542 17 M HN 0.908 nan 8.290 nan 0.000 0.424 18 Y N 3.160 123.469 120.300 0.015 0.000 2.509 18 Y HA 0.460 5.010 4.550 0.000 0.000 0.341 18 Y C -1.852 174.050 175.900 0.004 0.000 1.038 18 Y CA -2.000 56.107 58.100 0.013 0.000 1.089 18 Y CB 1.361 39.845 38.460 0.040 0.000 1.241 18 Y HN 0.497 nan 8.280 nan 0.000 0.468 19 P HA 0.067 nan 4.420 nan 0.000 0.264 19 P C 0.552 177.899 177.300 0.079 0.000 1.193 19 P CA 1.544 64.673 63.100 0.048 0.000 0.763 19 P CB 0.428 32.120 31.700 -0.014 0.000 0.810 20 G N 1.420 110.252 108.800 0.052 0.000 2.184 20 G HA2 -0.223 3.737 3.960 0.000 0.000 0.264 20 G HA3 -0.223 3.737 3.960 0.000 0.000 0.264 20 G C 0.123 175.064 174.900 0.068 0.000 0.975 20 G CA 0.087 45.220 45.100 0.055 0.000 0.642 20 G HN 0.511 nan 8.290 nan 0.000 0.536 21 K N 0.531 120.985 120.400 0.090 0.000 2.259 21 K HA 0.480 4.800 4.320 0.000 0.000 0.252 21 K C 0.875 177.519 176.600 0.073 0.000 0.936 21 K CA -0.780 55.561 56.287 0.090 0.000 0.810 21 K CB 1.840 34.416 32.500 0.126 0.000 1.143 21 K HN 0.662 nan 8.250 nan 0.000 0.427 22 R N 0.921 121.451 120.500 0.049 0.000 2.738 22 R HA 0.288 4.628 4.340 0.000 0.000 0.275 22 R C -2.190 174.141 176.300 0.052 0.000 1.121 22 R CA -1.248 54.873 56.100 0.034 0.000 1.207 22 R CB -0.777 29.527 30.300 0.008 0.000 1.141 22 R HN 0.148 nan 8.270 nan 0.000 0.571 23 P HA 0.031 nan 4.420 nan 0.000 0.263 23 P C -0.891 176.441 177.300 0.053 0.000 1.195 23 P CA 0.425 63.559 63.100 0.055 0.000 0.762 23 P CB 0.482 32.203 31.700 0.034 0.000 0.799 24 L N 2.992 124.265 121.223 0.083 0.000 2.283 24 L HA 0.519 4.860 4.340 0.000 0.000 0.259 24 L C 0.340 177.258 176.870 0.080 0.000 1.027 24 L CA -1.300 53.581 54.840 0.069 0.000 0.828 24 L CB 1.381 43.479 42.059 0.066 0.000 1.380 24 L HN 0.172 nan 8.230 nan 0.000 0.425 25 I N 1.201 121.814 120.570 0.071 0.000 2.436 25 I HA 0.153 4.323 4.170 0.000 0.000 0.289 25 I C 0.748 176.918 176.117 0.089 0.000 1.083 25 I CA 0.125 61.469 61.300 0.073 0.000 1.372 25 I CB 0.682 38.723 38.000 0.068 0.000 1.408 25 I HN 0.562 nan 8.210 nan 0.000 0.516 26 G N 5.946 114.806 108.800 0.100 0.000 2.338 26 G HA2 0.340 4.300 3.960 0.000 0.000 0.295 26 G HA3 0.340 4.300 3.960 0.000 0.000 0.295 26 G C 0.251 175.211 174.900 0.101 0.000 1.132 26 G CA -0.367 44.805 45.100 0.120 0.000 0.922 26 G HN 0.569 nan 8.290 nan 0.000 0.427 27 L N 2.733 124.016 121.223 0.099 0.000 2.187 27 L HA 0.386 4.726 4.340 0.000 0.000 0.197 27 L C 1.582 178.508 176.870 0.093 0.000 1.090 27 L CA 1.717 56.614 54.840 0.095 0.000 0.781 27 L CB -0.057 42.059 42.059 0.096 0.000 0.956 27 L HN 0.602 nan 8.230 nan 0.000 0.463 28 T N -4.126 110.486 114.554 0.097 0.000 2.906 28 T HA 0.695 5.045 4.350 0.000 0.000 0.295 28 T C 0.363 175.137 174.700 0.123 0.000 1.061 28 T CA -0.275 61.885 62.100 0.099 0.000 1.000 28 T CB 1.727 70.649 68.868 0.089 0.000 1.103 28 T HN 0.177 nan 8.240 nan 0.000 0.486 29 A N 1.173 124.068 122.820 0.126 0.000 1.973 29 A HA 0.410 4.730 4.320 0.000 0.000 0.210 29 A C 1.287 178.949 177.584 0.131 0.000 1.200 29 A CA 0.121 52.255 52.037 0.161 0.000 0.707 29 A CB -0.045 19.030 19.000 0.125 0.000 0.862 29 A HN 0.809 nan 8.150 nan 0.000 0.461 30 R N 1.028 121.583 120.500 0.092 0.000 2.472 30 R HA 0.347 4.687 4.340 0.000 0.000 0.294 30 R C -2.991 173.349 176.300 0.067 0.000 1.243 30 R CA -1.566 54.575 56.100 0.067 0.000 1.023 30 R CB 1.410 31.743 30.300 0.054 0.000 1.157 30 R HN 0.220 nan 8.270 nan 0.000 0.530 31 P HA 0.324 nan 4.420 nan 0.000 0.276 31 P C -2.777 174.575 177.300 0.086 0.000 1.261 31 P CA -1.795 61.326 63.100 0.035 0.000 0.800 31 P CB 0.428 32.134 31.700 0.010 0.000 1.066 32 P HA 0.201 nan 4.420 nan 0.000 0.271 32 P C -0.680 176.701 177.300 0.134 0.000 1.220 32 P CA 0.406 63.575 63.100 0.115 0.000 0.768 32 P CB 0.328 32.054 31.700 0.042 0.000 0.848 33 Q N 2.451 122.297 119.800 0.076 0.000 2.290 33 Q HA 0.528 4.868 4.340 0.000 0.000 0.269 33 Q C -1.116 174.918 176.000 0.056 0.000 1.016 33 Q CA -0.475 55.370 55.803 0.069 0.000 0.754 33 Q CB 1.819 30.603 28.738 0.075 0.000 1.247 33 Q HN 0.388 nan 8.270 nan 0.000 0.451 34 L N 1.738 122.994 121.223 0.055 0.000 2.409 34 L HA 0.530 4.870 4.340 0.000 0.000 0.272 34 L C -0.438 176.513 176.870 0.136 0.000 0.980 34 L CA -0.573 54.295 54.840 0.047 0.000 0.826 34 L CB 2.260 44.282 42.059 -0.062 0.000 1.268 34 L HN 0.558 nan 8.230 nan 0.000 0.407 35 E N 1.279 121.553 120.200 0.123 0.000 2.214 35 E HA 0.417 4.767 4.350 0.000 0.000 0.274 35 E C -0.984 175.680 176.600 0.107 0.000 0.977 35 E CA -0.591 55.890 56.400 0.135 0.000 0.827 35 E CB 1.884 31.654 29.700 0.116 0.000 1.130 35 E HN 0.455 nan 8.360 nan 0.000 0.394 36 T N 4.948 119.564 114.554 0.104 0.000 2.780 36 T HA 0.270 4.620 4.350 0.000 0.000 0.294 36 T C -2.419 172.297 174.700 0.027 0.000 0.949 36 T CA -1.315 60.791 62.100 0.011 0.000 1.074 36 T CB 1.064 69.875 68.868 -0.096 0.000 0.910 36 T HN 0.327 nan 8.240 nan 0.000 0.501 37 P HA 0.044 nan 4.420 nan 0.000 0.265 37 P C 0.484 177.800 177.300 0.027 0.000 1.193 37 P CA -0.293 62.824 63.100 0.027 0.000 0.765 37 P CB 0.343 32.035 31.700 -0.014 0.000 0.823 38 F N 3.253 123.239 119.950 0.059 0.000 2.161 38 F HA -0.250 4.278 4.527 0.000 0.000 0.300 38 F C 2.229 178.073 175.800 0.075 0.000 1.089 38 F CA 2.339 60.443 58.000 0.173 0.000 1.282 38 F CB -0.725 38.355 39.000 0.134 0.000 1.010 38 F HN 0.315 nan 8.300 nan 0.000 0.485 39 S N -0.710 114.965 115.700 -0.042 0.000 2.420 39 S HA -0.203 4.267 4.470 0.000 0.000 0.237 39 S C 2.092 176.523 174.600 -0.282 0.000 1.023 39 S CA 1.349 59.471 58.200 -0.129 0.000 0.991 39 S CB -1.439 61.736 63.200 -0.043 0.000 0.792 39 S HN 0.214 nan 8.310 nan 0.000 0.488 40 V N 1.062 120.725 119.914 -0.419 0.000 2.392 40 V HA -0.160 3.961 4.120 0.000 0.000 0.249 40 V C 2.107 177.852 176.094 -0.581 0.000 1.059 40 V CA 1.842 63.825 62.300 -0.528 0.000 1.051 40 V CB -1.157 30.266 31.823 -0.667 0.000 0.658 40 V HN 0.520 nan 8.190 nan 0.000 0.455 41 F N 0.133 119.845 119.950 -0.396 0.000 2.546 41 F HA -0.043 4.484 4.527 0.000 0.000 0.298 41 F C 1.903 177.479 175.800 -0.375 0.000 1.120 41 F CA 1.280 59.020 58.000 -0.434 0.000 1.456 41 F CB -0.507 38.053 39.000 -0.734 0.000 1.088 41 F HN 0.227 nan 8.300 nan 0.000 0.572 42 D N -0.127 120.135 120.400 -0.229 0.000 2.339 42 D HA -0.022 4.618 4.640 0.000 0.000 0.217 42 D C 1.477 177.703 176.300 -0.122 0.000 1.050 42 D CA 0.455 54.356 54.000 -0.165 0.000 0.856 42 D CB -0.069 40.643 40.800 -0.145 0.000 0.922 42 D HN 0.274 nan 8.370 nan 0.000 0.518 43 E N -0.617 119.507 120.200 -0.127 0.000 2.478 43 E HA 0.331 4.681 4.350 0.000 0.000 0.194 43 E C 0.681 177.245 176.600 -0.060 0.000 1.045 43 E CA 0.070 56.414 56.400 -0.095 0.000 0.868 43 E CB 0.750 30.383 29.700 -0.112 0.000 0.885 43 E HN 0.203 nan 8.360 nan 0.000 0.505 44 G N -0.019 108.756 108.800 -0.040 0.000 2.345 44 G HA2 -0.057 3.903 3.960 0.000 0.000 0.310 44 G HA3 -0.057 3.903 3.960 0.000 0.000 0.310 44 G C -0.352 174.587 174.900 0.065 0.000 1.476 44 G CA -0.904 44.195 45.100 -0.001 0.000 0.978 44 G HN -0.001 nan 8.290 nan 0.000 0.656 45 L N 0.275 121.554 121.223 0.093 0.000 2.141 45 L HA 0.348 4.688 4.340 0.000 0.000 0.209 45 L C 1.436 178.436 176.870 0.217 0.000 1.094 45 L CA 1.311 56.269 54.840 0.197 0.000 0.763 45 L CB -0.296 41.856 42.059 0.154 0.000 0.908 45 L HN 0.513 nan 8.230 nan 0.000 0.437 46 I N -0.010 120.618 120.570 0.096 0.000 2.331 46 I HA 0.104 4.275 4.170 0.000 0.000 0.292 46 I C 0.042 176.186 176.117 0.046 0.000 0.998 46 I CA -0.427 60.896 61.300 0.039 0.000 1.267 46 I CB 1.064 39.054 38.000 -0.017 0.000 1.386 46 I HN -0.072 nan 8.210 nan 0.000 0.476 47 T N 7.911 122.504 114.554 0.067 0.000 2.799 47 T HA 0.176 4.526 4.350 0.000 0.000 0.296 47 T C -2.287 172.458 174.700 0.075 0.000 0.947 47 T CA -0.946 61.187 62.100 0.055 0.000 1.141 47 T CB 0.270 69.162 68.868 0.040 0.000 0.891 47 T HN 0.326 nan 8.240 nan 0.000 0.533 48 P HA 0.177 nan 4.420 nan 0.000 0.268 48 P C 0.712 178.051 177.300 0.066 0.000 1.205 48 P CA -0.414 62.693 63.100 0.012 0.000 0.771 48 P CB 0.524 32.213 31.700 -0.018 0.000 0.858 49 N N 2.048 120.763 118.700 0.026 0.000 2.132 49 N HA -0.211 4.529 4.740 0.000 0.000 0.191 49 N C 1.001 176.554 175.510 0.071 0.000 1.015 49 N CA 1.829 54.898 53.050 0.031 0.000 0.864 49 N CB -0.751 37.718 38.487 -0.030 0.000 1.006 49 N HN 0.598 nan 8.380 nan 0.000 0.430 50 D N -0.905 119.522 120.400 0.043 0.000 2.347 50 D HA 0.058 4.699 4.640 0.000 0.000 0.215 50 D C 1.107 177.434 176.300 0.044 0.000 0.976 50 D CA 0.733 54.760 54.000 0.044 0.000 0.884 50 D CB -0.186 40.628 40.800 0.024 0.000 0.915 50 D HN 0.244 nan 8.370 nan 0.000 0.526 51 A N -0.828 122.016 122.820 0.041 0.000 2.288 51 A HA 0.242 4.562 4.320 0.000 0.000 0.216 51 A C 0.385 177.988 177.584 0.033 0.000 1.199 51 A CA -0.607 51.428 52.037 -0.004 0.000 0.891 51 A CB -0.463 18.481 19.000 -0.093 0.000 0.923 51 A HN 0.194 nan 8.150 nan 0.000 0.500 52 F N 1.672 121.613 119.950 -0.016 0.000 2.529 52 F HA 0.369 4.896 4.527 0.000 0.000 0.365 52 F C 0.560 176.379 175.800 0.033 0.000 1.102 52 F CA -0.689 57.323 58.000 0.020 0.000 1.271 52 F CB 0.373 39.349 39.000 -0.040 0.000 1.120 52 F HN 0.358 nan 8.300 nan 0.000 0.579 53 F N 4.524 124.413 119.950 -0.100 0.000 2.490 53 F HA 0.535 5.062 4.527 0.000 0.000 0.336 53 F C -1.154 174.700 175.800 0.090 0.000 1.178 53 F CA -0.927 57.065 58.000 -0.015 0.000 1.301 53 F CB 0.067 39.023 39.000 -0.073 0.000 1.175 53 F HN 0.088 nan 8.300 nan 0.000 0.593 54 V N 3.635 123.528 119.914 -0.035 0.000 2.638 54 V HA 0.536 4.656 4.120 0.000 0.000 0.306 54 V C -0.569 175.466 176.094 -0.099 0.000 1.052 54 V CA -0.850 61.326 62.300 -0.206 0.000 0.885 54 V CB 1.580 33.339 31.823 -0.107 0.000 0.999 54 V HN 0.874 nan 8.190 nan 0.000 0.424 55 R N 3.335 123.665 120.500 -0.282 0.000 2.538 55 R HA 0.579 4.919 4.340 0.000 0.000 0.292 55 R C -2.354 173.711 176.300 -0.392 0.000 1.008 55 R CA -0.436 55.556 56.100 -0.181 0.000 0.896 55 R CB 1.936 32.231 30.300 -0.008 0.000 1.187 55 R HN 0.690 nan 8.270 nan 0.000 0.440 56 Y N 0.836 120.993 120.300 -0.238 0.000 2.581 56 Y HA 0.323 4.873 4.550 0.000 0.000 0.345 56 Y C 0.674 176.350 175.900 -0.375 0.000 1.036 56 Y CA -0.553 57.382 58.100 -0.274 0.000 1.042 56 Y CB 2.208 40.608 38.460 -0.100 0.000 1.289 56 Y HN 0.666 nan 8.280 nan 0.000 0.471 57 H N -0.003 119.027 119.070 -0.067 0.000 2.615 57 H HA 0.385 4.941 4.556 0.000 0.000 0.275 57 H C -0.694 174.670 175.328 0.061 0.000 0.981 57 H CA 0.373 56.385 56.048 -0.060 0.000 1.252 57 H CB 0.601 30.141 29.762 -0.371 0.000 1.447 57 H HN 0.230 nan 8.280 nan 0.000 0.498 58 L N -0.108 121.213 121.223 0.163 0.000 2.346 58 L HA 0.509 4.849 4.340 0.000 0.000 0.274 58 L C 0.800 177.709 176.870 0.065 0.000 1.007 58 L CA -0.815 54.112 54.840 0.145 0.000 0.818 58 L CB 2.057 44.215 42.059 0.165 0.000 1.284 58 L HN 0.076 nan 8.230 nan 0.000 0.424 59 A N 2.071 124.930 122.820 0.064 0.000 2.066 59 A HA 0.046 4.366 4.320 0.000 0.000 0.218 59 A C 1.491 179.071 177.584 -0.006 0.000 1.157 59 A CA 1.003 53.054 52.037 0.022 0.000 0.670 59 A CB -0.490 18.535 19.000 0.041 0.000 0.804 59 A HN 0.875 nan 8.150 nan 0.000 0.453 60 G N 1.268 110.078 108.800 0.018 0.000 3.197 60 G HA2 0.407 4.368 3.960 0.000 0.000 0.257 60 G HA3 0.407 4.368 3.960 0.000 0.000 0.257 60 G C 0.357 175.246 174.900 -0.017 0.000 0.835 60 G CA -0.215 44.892 45.100 0.012 0.000 2.001 60 G HN 0.684 nan 8.290 nan 0.000 0.625 61 I N -1.380 119.138 120.570 -0.086 0.000 2.638 61 I HA 0.442 4.612 4.170 0.000 0.000 0.286 61 I C -1.889 174.194 176.117 -0.056 0.000 1.088 61 I CA -2.466 58.743 61.300 -0.152 0.000 1.397 61 I CB 0.895 38.655 38.000 -0.401 0.000 1.414 61 I HN -0.034 nan 8.210 nan 0.000 0.566 62 P HA 0.143 nan 4.420 nan 0.000 0.271 62 P C -0.271 177.211 177.300 0.302 0.000 1.216 62 P CA -0.068 63.055 63.100 0.039 0.000 0.771 62 P CB 1.409 33.039 31.700 -0.116 0.000 0.864 63 L N 1.144 122.517 121.223 0.250 0.000 3.016 63 L HA 0.329 4.669 4.340 0.000 0.000 0.267 63 L C 0.817 177.757 176.870 0.117 0.000 1.182 63 L CA 0.192 55.118 54.840 0.144 0.000 0.997 63 L CB 0.444 42.485 42.059 -0.030 0.000 1.354 63 L HN 0.444 nan 8.230 nan 0.000 0.569 64 E N 1.435 121.830 120.200 0.324 0.000 2.287 64 E HA 0.488 4.838 4.350 0.000 0.000 0.274 64 E C -1.489 175.344 176.600 0.388 0.000 0.896 64 E CA -0.402 56.180 56.400 0.304 0.000 0.788 64 E CB 2.042 31.824 29.700 0.136 0.000 1.244 64 E HN 0.074 nan 8.360 nan 0.000 0.408 65 I N 3.172 124.044 120.570 0.503 0.000 2.499 65 I HA 0.227 4.397 4.170 0.000 0.000 0.288 65 I C -0.973 175.319 176.117 0.292 0.000 1.048 65 I CA -0.908 60.589 61.300 0.327 0.000 1.062 65 I CB 1.988 40.100 38.000 0.187 0.000 1.238 65 I HN 0.457 nan 8.210 nan 0.000 0.426 66 D N 8.817 129.346 120.400 0.215 0.000 2.428 66 D HA 0.266 4.906 4.640 0.000 0.000 0.221 66 D C -1.574 174.833 176.300 0.178 0.000 1.123 66 D CA -2.359 51.748 54.000 0.180 0.000 0.869 66 D CB 1.590 42.469 40.800 0.133 0.000 1.032 66 D HN 0.175 nan 8.370 nan 0.000 0.506 67 P HA -0.125 nan 4.420 nan 0.000 0.218 67 P C 0.618 177.986 177.300 0.114 0.000 1.148 67 P CA 0.836 63.997 63.100 0.102 0.000 0.822 67 P CB 0.549 32.325 31.700 0.127 0.000 0.784 68 D N -0.060 120.403 120.400 0.104 0.000 2.178 68 D HA -0.063 4.577 4.640 0.000 0.000 0.202 68 D C 1.982 178.334 176.300 0.087 0.000 0.974 68 D CA 1.427 55.476 54.000 0.081 0.000 0.841 68 D CB -0.466 40.372 40.800 0.063 0.000 0.953 68 D HN 0.170 nan 8.370 nan 0.000 0.478 69 A N 0.317 123.199 122.820 0.103 0.000 2.081 69 A HA 0.023 4.343 4.320 0.000 0.000 0.214 69 A C 0.847 178.482 177.584 0.085 0.000 1.158 69 A CA -0.358 51.726 52.037 0.079 0.000 0.724 69 A CB -0.504 18.539 19.000 0.072 0.000 0.826 69 A HN 0.142 nan 8.150 nan 0.000 0.463 70 F N 1.974 121.917 119.950 -0.011 0.000 2.629 70 F HA 0.257 4.784 4.527 0.000 0.000 0.377 70 F C 0.466 176.247 175.800 -0.031 0.000 1.101 70 F CA 0.429 58.410 58.000 -0.033 0.000 1.301 70 F CB 0.485 39.441 39.000 -0.073 0.000 1.062 70 F HN 0.049 nan 8.300 nan 0.000 0.583 71 R N 6.175 126.216 120.500 -0.765 0.000 2.621 71 R HA 0.399 4.739 4.340 0.000 0.000 0.284 71 R C -1.801 174.108 176.300 -0.652 0.000 0.998 71 R CA -1.223 54.587 56.100 -0.483 0.000 0.895 71 R CB 1.741 31.889 30.300 -0.253 0.000 1.195 71 R HN 0.684 nan 8.270 nan 0.000 0.450 72 L N 3.097 124.138 121.223 -0.304 0.000 2.255 72 L HA 0.306 4.646 4.340 0.000 0.000 0.289 72 L C -0.184 176.606 176.870 -0.134 0.000 1.046 72 L CA 0.053 54.782 54.840 -0.184 0.000 0.816 72 L CB 0.759 42.805 42.059 -0.021 0.000 1.197 72 L HN 0.340 nan 8.230 nan 0.000 0.427 73 E N 6.377 126.493 120.200 -0.141 0.000 2.229 73 E HA 0.331 4.681 4.350 0.000 0.000 0.283 73 E C -0.696 175.847 176.600 -0.095 0.000 1.030 73 E CA -0.328 56.009 56.400 -0.106 0.000 0.836 73 E CB 1.760 31.396 29.700 -0.106 0.000 1.068 73 E HN 0.421 nan 8.360 nan 0.000 0.401 74 I N 3.696 124.217 120.570 -0.082 0.000 2.382 74 I HA 0.300 4.470 4.170 0.000 0.000 0.286 74 I C 0.503 176.572 176.117 -0.080 0.000 1.002 74 I CA -0.576 60.670 61.300 -0.089 0.000 1.135 74 I CB 0.754 38.709 38.000 -0.074 0.000 1.288 74 I HN 0.456 nan 8.210 nan 0.000 0.448 75 K N 3.583 123.924 120.400 -0.097 0.000 2.367 75 K HA 0.875 5.196 4.320 0.000 0.000 0.272 75 K C 0.129 176.674 176.600 -0.092 0.000 1.046 75 K CA -0.466 55.772 56.287 -0.081 0.000 0.895 75 K CB 1.937 34.392 32.500 -0.075 0.000 1.512 75 K HN 0.640 nan 8.250 nan 0.000 0.433 76 G N 0.796 109.552 108.800 -0.073 0.000 2.545 76 G HA2 -0.196 3.764 3.960 0.000 0.000 0.240 76 G HA3 -0.196 3.764 3.960 0.000 0.000 0.240 76 G C -0.969 173.897 174.900 -0.056 0.000 1.172 76 G CA -0.268 44.790 45.100 -0.070 0.000 0.949 76 G HN 0.435 nan 8.290 nan 0.000 0.574 77 K N 1.774 122.139 120.400 -0.058 0.000 3.006 77 K HA 0.416 4.736 4.320 0.000 0.000 0.265 77 K C 0.544 177.118 176.600 -0.044 0.000 1.279 77 K CA 0.699 56.959 56.287 -0.044 0.000 1.229 77 K CB -0.356 32.120 32.500 -0.040 0.000 1.555 77 K HN 1.311 nan 8.250 nan 0.000 0.300 78 V N -3.889 116.000 119.914 -0.042 0.000 2.914 78 V HA 0.646 4.766 4.120 0.000 0.000 0.314 78 V C 1.300 177.379 176.094 -0.025 0.000 1.084 78 V CA -0.787 61.492 62.300 -0.035 0.000 0.963 78 V CB 1.704 33.502 31.823 -0.041 0.000 1.025 78 V HN 0.267 nan 8.190 nan 0.000 0.432 79 G N 1.907 110.696 108.800 -0.019 0.000 2.418 79 G HA2 0.076 4.036 3.960 0.000 0.000 0.217 79 G HA3 0.076 4.036 3.960 0.000 0.000 0.217 79 G C 0.609 175.502 174.900 -0.013 0.000 1.158 79 G CA 1.256 46.348 45.100 -0.014 0.000 0.771 79 G HN 0.861 nan 8.290 nan 0.000 0.545 80 T N 2.428 116.975 114.554 -0.011 0.000 2.906 80 T HA 0.466 4.816 4.350 0.000 0.000 0.302 80 T C -2.805 171.888 174.700 -0.012 0.000 1.002 80 T CA -0.869 61.226 62.100 -0.009 0.000 0.988 80 T CB 2.920 71.787 68.868 -0.001 0.000 0.972 80 T HN -0.039 nan 8.240 nan 0.000 0.447 81 P HA 0.341 nan 4.420 nan 0.000 0.271 81 P C -0.891 176.399 177.300 -0.017 0.000 1.216 81 P CA -0.411 62.674 63.100 -0.025 0.000 0.776 81 P CB 0.935 32.617 31.700 -0.030 0.000 0.881 82 L N 1.318 122.529 121.223 -0.020 0.000 2.362 82 L HA 0.500 4.840 4.340 0.000 0.000 0.271 82 L C 0.469 177.326 176.870 -0.023 0.000 1.002 82 L CA -0.647 54.190 54.840 -0.005 0.000 0.818 82 L CB 2.125 44.195 42.059 0.018 0.000 1.298 82 L HN 0.318 nan 8.230 nan 0.000 0.420 83 S N 3.501 119.192 115.700 -0.015 0.000 2.718 83 S HA 0.623 5.093 4.470 0.000 0.000 0.294 83 S C -0.887 173.705 174.600 -0.013 0.000 1.157 83 S CA -0.537 57.642 58.200 -0.036 0.000 1.121 83 S CB 0.207 63.381 63.200 -0.043 0.000 1.015 83 S HN 0.443 nan 8.310 nan 0.000 0.479 84 L N 4.472 125.686 121.223 -0.014 0.000 2.296 84 L HA 0.528 4.868 4.340 0.000 0.000 0.286 84 L C 0.746 177.635 176.870 0.032 0.000 1.023 84 L CA -0.737 54.123 54.840 0.034 0.000 0.812 84 L CB 1.887 43.978 42.059 0.053 0.000 1.223 84 L HN 0.713 nan 8.230 nan 0.000 0.421 85 S N 2.634 118.367 115.700 0.055 0.000 2.614 85 S HA 0.316 4.786 4.470 0.000 0.000 0.265 85 S C 1.170 175.828 174.600 0.097 0.000 1.303 85 S CA -0.711 57.534 58.200 0.075 0.000 1.000 85 S CB 1.001 64.233 63.200 0.053 0.000 0.935 85 S HN 0.584 nan 8.310 nan 0.000 0.551 86 L N 0.739 122.025 121.223 0.105 0.000 2.042 86 L HA -0.165 4.175 4.340 0.000 0.000 0.210 86 L C 3.098 179.941 176.870 -0.045 0.000 1.076 86 L CA 1.811 56.661 54.840 0.017 0.000 0.749 86 L CB -0.683 41.348 42.059 -0.046 0.000 0.893 86 L HN 0.864 nan 8.230 nan 0.000 0.432 87 Q N 0.151 119.940 119.800 -0.018 0.000 2.096 87 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 87 Q C 1.754 177.760 176.000 0.010 0.000 0.982 87 Q CA 2.015 57.803 55.803 -0.025 0.000 0.850 87 Q CB 0.054 28.787 28.738 -0.008 0.000 0.901 87 Q HN 0.476 nan 8.270 nan 0.000 0.422 88 D N 0.378 120.812 120.400 0.057 0.000 2.104 88 D HA -0.179 4.461 4.640 0.000 0.000 0.194 88 D C 2.013 178.462 176.300 0.248 0.000 0.994 88 D CA 1.097 55.172 54.000 0.125 0.000 0.830 88 D CB -0.306 40.591 40.800 0.160 0.000 0.959 88 D HN 0.311 nan 8.370 nan 0.000 0.452 89 L N 0.508 121.858 121.223 0.212 0.000 2.042 89 L HA -0.173 4.167 4.340 0.000 0.000 0.210 89 L C 2.341 179.357 176.870 0.244 0.000 1.076 89 L CA 1.277 56.273 54.840 0.259 0.000 0.749 89 L CB -0.269 41.875 42.059 0.141 0.000 0.893 89 L HN -0.008 nan 8.230 nan 0.000 0.432 90 K N -0.569 119.830 120.400 -0.002 0.000 2.155 90 K HA -0.060 4.260 4.320 0.000 0.000 0.203 90 K C 1.584 178.201 176.600 0.027 0.000 1.052 90 K CA 0.969 57.191 56.287 -0.110 0.000 0.948 90 K CB -0.035 32.251 32.500 -0.357 0.000 0.728 90 K HN 0.277 nan 8.250 nan 0.000 0.448 91 N N 0.478 119.201 118.700 0.039 0.000 2.482 91 N HA -0.039 4.701 4.740 0.000 0.000 0.179 91 N C 0.730 176.234 175.510 -0.010 0.000 1.039 91 N CA 0.881 53.939 53.050 0.013 0.000 0.884 91 N CB 0.312 38.793 38.487 -0.010 0.000 1.113 91 N HN 0.078 nan 8.380 nan 0.000 0.440 92 D N -0.757 119.628 120.400 -0.025 0.000 2.360 92 D HA 0.125 4.765 4.640 0.000 0.000 0.210 92 D C -0.392 175.608 176.300 -0.500 0.000 1.047 92 D CA 0.309 54.145 54.000 -0.274 0.000 0.854 92 D CB 0.348 40.901 40.800 -0.413 0.000 0.936 92 D HN 0.125 nan 8.370 nan 0.000 0.514 93 F N 1.072 121.036 119.950 0.024 0.000 2.563 93 F HA 0.368 4.895 4.527 0.000 0.000 0.316 93 F C -1.927 173.895 175.800 0.038 0.000 1.076 93 F CA -2.480 55.537 58.000 0.028 0.000 0.921 93 F CB 1.453 40.475 39.000 0.035 0.000 1.209 93 F HN -0.330 nan 8.300 nan 0.000 0.462 94 P HA 0.231 nan 4.420 nan 0.000 0.269 94 P C -0.968 176.413 177.300 0.134 0.000 1.209 94 P CA -0.216 62.959 63.100 0.125 0.000 0.776 94 P CB 0.859 32.609 31.700 0.084 0.000 0.876 95 A N 2.661 125.547 122.820 0.110 0.000 2.316 95 A HA 0.580 4.900 4.320 0.000 0.000 0.284 95 A C 0.404 178.002 177.584 0.023 0.000 1.115 95 A CA -0.222 51.866 52.037 0.085 0.000 0.812 95 A CB 0.166 19.241 19.000 0.125 0.000 1.064 95 A HN 0.650 nan 8.150 nan 0.000 0.489 96 S N 1.000 116.681 115.700 -0.032 0.000 2.632 96 S HA 0.802 5.272 4.470 0.000 0.000 0.289 96 S C -0.871 173.696 174.600 -0.056 0.000 1.115 96 S CA -0.775 57.403 58.200 -0.037 0.000 0.889 96 S CB 1.794 64.962 63.200 -0.052 0.000 1.116 96 S HN 0.733 nan 8.310 nan 0.000 0.486 97 E N -0.211 119.974 120.200 -0.025 0.000 2.340 97 E HA 0.707 5.057 4.350 0.000 0.000 0.273 97 E C -1.990 174.624 176.600 0.023 0.000 0.891 97 E CA -0.891 55.505 56.400 -0.007 0.000 0.757 97 E CB 2.526 32.227 29.700 0.002 0.000 1.231 97 E HN 0.466 nan 8.360 nan 0.000 0.439 98 V N 2.899 122.852 119.914 0.065 0.000 2.891 98 V HA 0.272 4.392 4.120 0.000 0.000 0.304 98 V C -1.369 174.830 176.094 0.175 0.000 1.171 98 V CA -0.639 61.730 62.300 0.116 0.000 0.943 98 V CB 2.138 34.014 31.823 0.088 0.000 1.037 98 V HN 0.441 nan 8.190 nan 0.000 0.427 99 V N 6.132 126.137 119.914 0.150 0.000 2.389 99 V HA 0.815 4.935 4.120 0.000 0.000 0.264 99 V C 0.502 176.747 176.094 0.253 0.000 1.049 99 V CA 0.481 62.860 62.300 0.132 0.000 0.932 99 V CB 0.762 32.626 31.823 0.068 0.000 1.011 99 V HN 1.136 nan 8.190 nan 0.000 0.475 100 A N 4.710 127.753 122.820 0.373 0.000 2.486 100 A HA 0.780 5.100 4.320 0.000 0.000 0.300 100 A C -0.789 177.087 177.584 0.488 0.000 1.048 100 A CA -0.595 51.723 52.037 0.470 0.000 0.696 100 A CB 1.774 21.039 19.000 0.442 0.000 1.278 100 A HN 0.522 nan 8.150 nan 0.000 0.405 101 V N 2.511 122.592 119.914 0.278 0.000 2.572 101 V HA 0.134 4.254 4.120 0.000 0.000 0.291 101 V C 0.343 176.598 176.094 0.268 0.000 1.039 101 V CA -0.188 62.133 62.300 0.033 0.000 1.055 101 V CB 0.785 32.360 31.823 -0.414 0.000 0.969 101 V HN 0.828 nan 8.190 nan 0.000 0.482 102 N N 4.600 123.353 118.700 0.088 0.000 2.425 102 N HA 0.311 5.051 4.740 0.000 0.000 0.268 102 N C -0.738 174.789 175.510 0.029 0.000 0.991 102 N CA -0.290 52.565 53.050 -0.325 0.000 0.931 102 N CB 1.296 39.559 38.487 -0.374 0.000 1.130 102 N HN 0.828 nan 8.380 nan 0.000 0.493 103 Q N 3.266 123.105 119.800 0.065 0.000 2.323 103 Q HA 0.370 4.710 4.340 0.000 0.000 0.271 103 Q C -1.054 175.106 176.000 0.267 0.000 1.048 103 Q CA -0.793 55.011 55.803 0.001 0.000 0.792 103 Q CB 1.494 30.072 28.738 -0.266 0.000 1.280 103 Q HN 0.724 nan 8.270 nan 0.000 0.441 104 C N 2.844 122.229 119.300 0.142 0.000 2.653 104 C HA 0.150 4.610 4.460 0.000 0.000 0.421 104 C C 1.816 177.022 174.990 0.359 0.000 1.334 104 C CA 0.270 59.447 59.018 0.265 0.000 1.885 104 C CB -0.047 27.806 27.740 0.188 0.000 2.645 104 C HN 1.106 nan 8.230 nan 0.000 0.601 105 S N 3.787 119.662 115.700 0.291 0.000 2.393 105 S HA -0.196 4.274 4.470 0.000 0.000 0.234 105 S C 1.670 176.300 174.600 0.049 0.000 1.064 105 S CA 2.178 60.291 58.200 -0.145 0.000 1.088 105 S CB -0.415 62.604 63.200 -0.302 0.000 0.939 105 S HN 1.072 nan 8.310 nan 0.000 0.448 106 G N 0.898 109.833 108.800 0.224 0.000 3.189 106 G HA2 0.095 4.055 3.960 0.000 0.000 0.225 106 G HA3 0.095 4.055 3.960 0.000 0.000 0.225 106 G C 0.188 175.173 174.900 0.140 0.000 1.159 106 G CA -0.444 44.798 45.100 0.237 0.000 0.763 106 G HN 0.371 nan 8.290 nan 0.000 0.549 107 N N 1.297 120.073 118.700 0.128 0.000 2.219 107 N HA -0.038 4.702 4.740 0.000 0.000 0.263 107 N C 1.114 176.715 175.510 0.150 0.000 1.269 107 N CA 1.186 54.291 53.050 0.091 0.000 0.831 107 N CB 0.293 38.815 38.487 0.059 0.000 1.059 107 N HN 0.141 nan 8.380 nan 0.000 0.475 108 S N 0.143 115.948 115.700 0.175 0.000 3.084 108 S HA -0.267 4.203 4.470 0.000 0.000 0.277 108 S C 1.280 175.961 174.600 0.135 0.000 1.295 108 S CA 0.951 59.329 58.200 0.297 0.000 1.170 108 S CB -1.488 61.934 63.200 0.370 0.000 1.412 108 S HN 0.841 nan 8.310 nan 0.000 0.669 109 R N 1.593 122.091 120.500 -0.004 0.000 2.117 109 R HA -0.143 4.197 4.340 0.000 0.000 0.243 109 R C 2.370 178.484 176.300 -0.309 0.000 1.143 109 R CA 2.044 58.076 56.100 -0.113 0.000 0.968 109 R CB -1.027 29.210 30.300 -0.106 0.000 0.863 109 R HN 0.550 nan 8.270 nan 0.000 0.444 110 G N -0.442 107.973 108.800 -0.642 0.000 2.479 110 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 110 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 110 G C 0.840 175.078 174.900 -1.104 0.000 1.115 110 G CA 0.500 44.697 45.100 -1.506 0.000 0.757 110 G HN 0.331 nan 8.290 nan 0.000 0.560 111 F N 0.259 120.060 119.950 -0.249 0.000 2.776 111 F HA 0.294 4.821 4.527 0.000 0.000 0.300 111 F C 1.162 176.954 175.800 -0.013 0.000 1.116 111 F CA -0.925 57.058 58.000 -0.028 0.000 1.375 111 F CB 0.040 39.079 39.000 0.065 0.000 1.109 111 F HN -0.210 nan 8.300 nan 0.000 0.585 112 V N 1.120 121.081 119.914 0.078 0.000 2.572 112 V HA 0.125 4.245 4.120 0.000 0.000 0.291 112 V C -0.149 176.038 176.094 0.155 0.000 1.039 112 V CA 0.009 62.373 62.300 0.108 0.000 1.055 112 V CB 1.094 32.916 31.823 -0.001 0.000 0.969 112 V HN 0.000 nan 8.190 nan 0.000 0.482 113 E N 6.165 126.507 120.200 0.237 0.000 2.246 113 E HA 0.497 4.847 4.350 0.000 0.000 0.266 113 E C -2.495 174.204 176.600 0.165 0.000 0.880 113 E CA -1.937 54.572 56.400 0.182 0.000 0.762 113 E CB 1.861 31.628 29.700 0.113 0.000 1.180 113 E HN 0.453 nan 8.360 nan 0.000 0.416 114 P HA 0.112 nan 4.420 nan 0.000 0.269 114 P C -0.391 177.062 177.300 0.256 0.000 1.215 114 P CA -0.366 62.790 63.100 0.093 0.000 0.780 114 P CB 0.579 32.264 31.700 -0.026 0.000 0.898 115 R N 0.634 121.211 120.500 0.129 0.000 2.698 115 R HA 0.202 4.542 4.340 0.000 0.000 0.266 115 R C 0.294 176.657 176.300 0.105 0.000 1.026 115 R CA -0.034 56.108 56.100 0.071 0.000 1.102 115 R CB -0.128 30.173 30.300 0.001 0.000 0.978 115 R HN 0.455 nan 8.270 nan 0.000 0.436 116 V N -1.497 118.428 119.914 0.018 0.000 3.001 116 V HA 0.775 4.895 4.120 0.000 0.000 0.314 116 V C 0.472 176.526 176.094 -0.067 0.000 1.099 116 V CA -1.018 61.273 62.300 -0.015 0.000 0.989 116 V CB 1.905 33.651 31.823 -0.129 0.000 1.040 116 V HN 0.765 nan 8.190 nan 0.000 0.434 117 G N -0.017 108.750 108.800 -0.055 0.000 2.527 117 G HA2 0.642 4.602 3.960 0.000 0.000 0.248 117 G HA3 0.642 4.602 3.960 0.000 0.000 0.248 117 G C 0.384 175.245 174.900 -0.065 0.000 1.231 117 G CA 0.397 45.470 45.100 -0.044 0.000 0.838 117 G HN 2.207 nan 8.290 nan 0.000 0.570 118 G N -0.794 107.988 108.800 -0.029 0.000 2.298 118 G HA2 0.465 4.425 3.960 0.000 0.000 0.309 118 G HA3 0.465 4.425 3.960 0.000 0.000 0.309 118 G C 0.246 175.150 174.900 0.007 0.000 1.279 118 G CA 0.056 45.154 45.100 -0.005 0.000 1.042 118 G HN 1.576 nan 8.290 nan 0.000 0.480 119 G N 0.182 109.002 108.800 0.034 0.000 2.346 119 G HA2 0.449 4.409 3.960 0.000 0.000 0.275 119 G HA3 0.449 4.409 3.960 0.000 0.000 0.275 119 G C 0.171 175.067 174.900 -0.006 0.000 1.190 119 G CA 0.050 45.174 45.100 0.040 0.000 1.015 119 G HN 0.490 nan 8.290 nan 0.000 0.441 120 Q N 2.856 122.648 119.800 -0.013 0.000 2.678 120 Q HA 0.217 4.557 4.340 0.000 0.000 0.222 120 Q C 0.230 176.240 176.000 0.017 0.000 1.281 120 Q CA 0.103 55.847 55.803 -0.099 0.000 0.994 120 Q CB 0.844 29.534 28.738 -0.079 0.000 1.452 120 Q HN 0.499 nan 8.270 nan 0.000 0.570 121 L N 0.590 121.799 121.223 -0.023 0.000 2.325 121 L HA 0.551 4.892 4.340 0.000 0.000 0.279 121 L C 0.786 177.731 176.870 0.124 0.000 1.054 121 L CA -0.615 54.278 54.840 0.088 0.000 0.804 121 L CB 1.262 43.355 42.059 0.058 0.000 1.200 121 L HN 0.432 nan 8.230 nan 0.000 0.436 122 A N 2.351 125.339 122.820 0.280 0.000 2.918 122 A HA 0.226 4.546 4.320 0.000 0.000 0.217 122 A C 0.826 178.623 177.584 0.356 0.000 1.936 122 A CA -0.217 52.035 52.037 0.359 0.000 0.878 122 A CB 0.001 19.191 19.000 0.317 0.000 1.828 122 A HN 0.795 nan 8.150 nan 0.000 0.716 123 N N 0.110 119.037 118.700 0.378 0.000 2.383 123 N HA 0.032 4.772 4.740 0.000 0.000 0.192 123 N C 1.047 176.579 175.510 0.036 0.000 1.141 123 N CA 0.848 54.001 53.050 0.171 0.000 0.851 123 N CB 0.119 38.610 38.487 0.006 0.000 0.976 123 N HN 0.618 nan 8.380 nan 0.000 0.465 124 G N -0.182 108.706 108.800 0.146 0.000 3.141 124 G HA2 0.166 4.126 3.960 0.000 0.000 0.218 124 G HA3 0.166 4.126 3.960 0.000 0.000 0.218 124 G C 0.702 175.567 174.900 -0.057 0.000 1.170 124 G CA -0.067 45.156 45.100 0.204 0.000 0.769 124 G HN 0.269 nan 8.290 nan 0.000 0.546 125 A N 1.074 123.718 122.820 -0.293 0.000 3.197 125 A HA 0.665 4.985 4.320 0.000 0.000 0.263 125 A C 0.376 177.115 177.584 -1.409 0.000 1.524 125 A CA -0.298 51.165 52.037 -0.956 0.000 1.176 125 A CB -0.955 17.756 19.000 -0.481 0.000 1.096 125 A HN 0.555 nan 8.150 nan 0.000 0.655 126 M N -1.899 117.090 119.600 -1.018 0.000 2.534 126 M HA 0.799 5.279 4.480 0.000 0.000 0.280 126 M C -0.471 175.733 176.300 -0.159 0.000 1.217 126 M CA -0.388 54.589 55.300 -0.539 0.000 0.893 126 M CB 1.790 34.210 32.600 -0.299 0.000 1.730 126 M HN 0.381 nan 8.290 nan 0.000 0.483 127 G N 1.118 109.830 108.800 -0.146 0.000 2.601 127 G HA2 0.515 4.475 3.960 0.000 0.000 0.291 127 G HA3 0.515 4.475 3.960 0.000 0.000 0.291 127 G C -2.672 172.113 174.900 -0.191 0.000 1.456 127 G CA -0.662 44.237 45.100 -0.336 0.000 0.804 127 G HN 0.857 nan 8.290 nan 0.000 0.499 128 N N -0.506 118.052 118.700 -0.236 0.000 2.354 128 N HA 0.812 5.552 4.740 0.000 0.000 0.287 128 N C -0.376 175.123 175.510 -0.018 0.000 1.016 128 N CA 0.138 52.984 53.050 -0.341 0.000 0.871 128 N CB 1.969 39.831 38.487 -1.042 0.000 1.299 128 N HN 1.038 nan 8.380 nan 0.000 0.482 129 A N 2.514 125.267 122.820 -0.111 0.000 2.594 129 A HA 0.620 4.940 4.320 0.000 0.000 0.291 129 A C -1.128 176.054 177.584 -0.670 0.000 1.105 129 A CA -0.804 50.936 52.037 -0.495 0.000 0.694 129 A CB 1.272 19.665 19.000 -1.013 0.000 1.291 129 A HN 0.667 nan 8.150 nan 0.000 0.410 130 R N 0.978 121.134 120.500 -0.574 0.000 2.205 130 R HA 0.387 4.727 4.340 0.000 0.000 0.342 130 R C -1.630 174.397 176.300 -0.455 0.000 1.058 130 R CA -0.203 55.680 56.100 -0.362 0.000 0.904 130 R CB 0.296 30.484 30.300 -0.187 0.000 1.089 130 R HN 0.639 nan 8.270 nan 0.000 0.471 131 W N 4.167 125.417 121.300 -0.083 0.000 2.417 131 W HA 0.410 5.070 4.660 0.000 0.000 0.317 131 W C 0.380 176.796 176.519 -0.172 0.000 1.121 131 W CA -0.731 56.529 57.345 -0.142 0.000 1.208 131 W CB 0.963 30.323 29.460 -0.168 0.000 1.253 131 W HN 0.315 nan 8.180 nan 0.000 0.533 132 R N 1.910 122.405 120.500 -0.009 0.000 2.686 132 R HA 0.817 5.157 4.340 0.000 0.000 0.286 132 R C -0.011 175.979 176.300 -0.518 0.000 0.969 132 R CA -0.321 55.682 56.100 -0.163 0.000 0.898 132 R CB 1.573 31.822 30.300 -0.084 0.000 1.183 132 R HN 0.767 nan 8.270 nan 0.000 0.456 133 G N 1.177 109.621 108.800 -0.594 0.000 2.393 133 G HA2 0.233 4.193 3.960 0.000 0.000 0.264 133 G HA3 0.233 4.193 3.960 0.000 0.000 0.264 133 G C -1.827 172.826 174.900 -0.413 0.000 1.221 133 G CA -0.492 44.025 45.100 -0.971 0.000 0.912 133 G HN 0.421 nan 8.290 nan 0.000 0.483 134 V N 2.134 121.877 119.914 -0.286 0.000 2.435 134 V HA 0.517 4.637 4.120 0.000 0.000 0.290 134 V C -2.174 173.806 176.094 -0.189 0.000 1.030 134 V CA -1.450 60.765 62.300 -0.143 0.000 0.881 134 V CB 1.805 33.543 31.823 -0.142 0.000 0.983 134 V HN 0.512 nan 8.190 nan 0.000 0.445 135 P HA 0.049 nan 4.420 nan 0.000 0.267 135 P C 0.614 177.814 177.300 -0.167 0.000 1.205 135 P CA -0.128 62.882 63.100 -0.151 0.000 0.765 135 P CB 0.687 32.333 31.700 -0.090 0.000 0.828 136 L N 5.392 126.499 121.223 -0.194 0.000 2.083 136 L HA -0.185 4.155 4.340 0.000 0.000 0.209 136 L C 2.211 179.007 176.870 -0.124 0.000 1.083 136 L CA 1.920 56.657 54.840 -0.172 0.000 0.752 136 L CB -0.988 40.972 42.059 -0.165 0.000 0.899 136 L HN 0.314 nan 8.230 nan 0.000 0.433 137 K N -0.492 119.846 120.400 -0.104 0.000 2.077 137 K HA -0.301 4.020 4.320 0.000 0.000 0.213 137 K C 1.920 178.500 176.600 -0.034 0.000 1.051 137 K CA 2.000 58.250 56.287 -0.062 0.000 0.929 137 K CB -0.354 32.115 32.500 -0.051 0.000 0.715 137 K HN 0.499 nan 8.250 nan 0.000 0.451 138 A N 0.433 123.238 122.820 -0.025 0.000 1.898 138 A HA -0.085 4.235 4.320 0.000 0.000 0.216 138 A C 2.269 179.898 177.584 0.075 0.000 1.181 138 A CA 1.610 53.686 52.037 0.064 0.000 0.620 138 A CB -0.495 18.593 19.000 0.147 0.000 0.819 138 A HN 0.204 nan 8.150 nan 0.000 0.442 139 V N 0.159 119.995 119.914 -0.130 0.000 2.358 139 V HA -0.226 3.894 4.120 0.000 0.000 0.246 139 V C 2.557 178.623 176.094 -0.047 0.000 1.047 139 V CA 1.843 64.024 62.300 -0.200 0.000 1.035 139 V CB -0.715 30.871 31.823 -0.395 0.000 0.658 139 V HN 0.562 nan 8.190 nan 0.000 0.452 140 L N -0.125 121.064 121.223 -0.057 0.000 2.083 140 L HA -0.215 4.125 4.340 0.000 0.000 0.209 140 L C 2.578 179.443 176.870 -0.007 0.000 1.083 140 L CA 2.026 56.843 54.840 -0.039 0.000 0.752 140 L CB -0.569 41.457 42.059 -0.054 0.000 0.899 140 L HN 0.442 nan 8.230 nan 0.000 0.433 141 E N 0.625 120.833 120.200 0.012 0.000 2.110 141 E HA -0.290 4.060 4.350 0.000 0.000 0.193 141 E C 2.143 178.771 176.600 0.046 0.000 0.988 141 E CA 1.250 57.665 56.400 0.026 0.000 0.804 141 E CB 0.150 29.869 29.700 0.032 0.000 0.745 141 E HN 0.125 nan 8.360 nan 0.000 0.458 142 K N 0.742 121.198 120.400 0.093 0.000 2.057 142 K HA -0.085 4.236 4.320 0.000 0.000 0.207 142 K C 1.783 178.420 176.600 0.062 0.000 1.049 142 K CA 1.605 57.958 56.287 0.110 0.000 0.931 142 K CB -0.580 32.070 32.500 0.251 0.000 0.714 142 K HN 0.193 nan 8.250 nan 0.000 0.440 143 A N -0.314 122.532 122.820 0.043 0.000 1.969 143 A HA 0.171 4.492 4.320 0.000 0.000 0.218 143 A C 1.015 178.599 177.584 0.001 0.000 1.169 143 A CA 1.169 53.214 52.037 0.012 0.000 0.635 143 A CB -0.895 18.098 19.000 -0.013 0.000 0.810 143 A HN 0.603 nan 8.150 nan 0.000 0.445 144 G N -0.863 107.937 108.800 0.000 0.000 2.846 144 G HA2 0.002 3.962 3.960 0.000 0.000 0.254 144 G HA3 0.002 3.962 3.960 0.000 0.000 0.254 144 G C -0.324 174.567 174.900 -0.015 0.000 1.017 144 G CA -0.256 44.840 45.100 -0.005 0.000 1.188 144 G HN 0.888 nan 8.290 nan 0.000 0.518 145 V N 3.062 122.965 119.914 -0.020 0.000 2.585 145 V HA 0.168 4.289 4.120 0.000 0.000 0.296 145 V C 1.098 177.179 176.094 -0.022 0.000 1.035 145 V CA 0.378 62.662 62.300 -0.028 0.000 1.084 145 V CB 1.151 32.956 31.823 -0.031 0.000 0.953 145 V HN 0.735 nan 8.190 nan 0.000 0.483 146 Q N 2.788 122.574 119.800 -0.024 0.000 2.230 146 Q HA 0.619 4.959 4.340 0.000 0.000 0.248 146 Q C 0.213 176.204 176.000 -0.016 0.000 0.915 146 Q CA -0.614 55.178 55.803 -0.018 0.000 0.900 146 Q CB 1.480 30.207 28.738 -0.018 0.000 1.229 146 Q HN 0.894 nan 8.270 nan 0.000 0.439 147 A N 0.890 123.704 122.820 -0.012 0.000 2.565 147 A HA 0.362 4.682 4.320 0.000 0.000 0.237 147 A C 1.184 178.763 177.584 -0.009 0.000 1.053 147 A CA 0.987 53.019 52.037 -0.009 0.000 0.755 147 A CB -0.580 18.416 19.000 -0.006 0.000 0.980 147 A HN 1.019 nan 8.150 nan 0.000 0.506 148 G N 0.625 109.420 108.800 -0.007 0.000 2.232 148 G HA2 0.168 4.129 3.960 0.000 0.000 0.226 148 G HA3 0.168 4.129 3.960 0.000 0.000 0.226 148 G C 0.708 175.603 174.900 -0.008 0.000 0.996 148 G CA 0.413 45.509 45.100 -0.006 0.000 0.626 148 G HN 2.303 nan 8.290 nan 0.000 0.509 149 A N 0.234 123.045 122.820 -0.015 0.000 2.565 149 A HA 0.564 4.884 4.320 0.000 0.000 0.237 149 A C 1.198 178.773 177.584 -0.015 0.000 1.053 149 A CA 1.601 53.624 52.037 -0.022 0.000 0.755 149 A CB 0.245 19.226 19.000 -0.033 0.000 0.980 149 A HN 0.479 nan 8.150 nan 0.000 0.506 150 K N 0.290 120.682 120.400 -0.014 0.000 2.424 150 K HA 0.141 4.462 4.320 0.000 0.000 0.200 150 K C 0.263 176.861 176.600 -0.003 0.000 1.279 150 K CA 0.423 56.709 56.287 -0.000 0.000 0.918 150 K CB 0.465 32.973 32.500 0.013 0.000 1.287 150 K HN 0.860 nan 8.250 nan 0.000 0.502 151 Q N 0.561 120.349 119.800 -0.020 0.000 2.501 151 Q HA 0.466 4.806 4.340 0.000 0.000 0.288 151 Q C -1.406 174.523 176.000 -0.119 0.000 1.051 151 Q CA -0.856 54.925 55.803 -0.036 0.000 0.788 151 Q CB 3.253 31.998 28.738 0.012 0.000 1.469 151 Q HN -0.168 nan 8.270 nan 0.000 0.416 152 V N 1.006 120.807 119.914 -0.188 0.000 2.531 152 V HA 0.472 4.593 4.120 0.000 0.000 0.301 152 V C -0.080 175.610 176.094 -0.673 0.000 1.034 152 V CA -0.664 61.380 62.300 -0.427 0.000 0.865 152 V CB 1.668 33.221 31.823 -0.451 0.000 0.995 152 V HN 0.958 nan 8.190 nan 0.000 0.424 153 T N 1.128 115.210 114.554 -0.786 0.000 2.929 153 T HA 0.825 5.175 4.350 0.000 0.000 0.284 153 T C -0.984 173.118 174.700 -0.997 0.000 1.014 153 T CA -0.445 61.166 62.100 -0.814 0.000 1.051 153 T CB 1.360 69.717 68.868 -0.853 0.000 1.028 153 T HN 0.223 nan 8.240 nan 0.000 0.485 154 F N 0.132 119.924 119.950 -0.264 0.000 2.557 154 F HA 0.699 5.226 4.527 0.000 0.000 0.316 154 F C 0.519 176.238 175.800 -0.135 0.000 1.141 154 F CA -0.652 57.244 58.000 -0.173 0.000 0.922 154 F CB 2.536 41.448 39.000 -0.146 0.000 1.194 154 F HN 1.100 nan 8.300 nan 0.000 0.443 155 G N 0.515 109.359 108.800 0.074 0.000 2.612 155 G HA2 0.668 4.628 3.960 0.000 0.000 0.298 155 G HA3 0.668 4.628 3.960 0.000 0.000 0.298 155 G C -1.046 173.927 174.900 0.123 0.000 1.336 155 G CA -0.784 44.365 45.100 0.081 0.000 0.953 155 G HN 0.927 nan 8.290 nan 0.000 0.482 156 G N -0.846 108.055 108.800 0.169 0.000 3.013 156 G HA2 0.483 4.443 3.960 0.000 0.000 0.278 156 G HA3 0.483 4.443 3.960 0.000 0.000 0.278 156 G C 0.774 175.784 174.900 0.184 0.000 1.353 156 G CA -0.850 44.369 45.100 0.199 0.000 1.043 156 G HN 0.562 nan 8.290 nan 0.000 0.523 157 L N 0.256 121.605 121.223 0.209 0.000 2.275 157 L HA 0.069 4.409 4.340 0.000 0.000 0.215 157 L C 0.922 177.851 176.870 0.099 0.000 1.119 157 L CA 0.371 55.291 54.840 0.133 0.000 0.790 157 L CB -0.509 41.611 42.059 0.102 0.000 0.919 157 L HN 0.558 nan 8.230 nan 0.000 0.443 158 D N 0.396 120.882 120.400 0.144 0.000 2.362 158 D HA 0.364 5.004 4.640 0.000 0.000 0.242 158 D C 0.219 176.595 176.300 0.127 0.000 1.132 158 D CA 0.077 54.146 54.000 0.115 0.000 0.907 158 D CB 1.567 42.461 40.800 0.157 0.000 1.195 158 D HN 0.019 nan 8.370 nan 0.000 0.429 159 G N -0.588 108.274 108.800 0.104 0.000 2.684 159 G HA2 0.555 4.515 3.960 0.000 0.000 0.290 159 G HA3 0.555 4.515 3.960 0.000 0.000 0.290 159 G C -3.114 171.856 174.900 0.116 0.000 1.425 159 G CA -1.340 43.832 45.100 0.121 0.000 0.822 159 G HN 0.455 nan 8.290 nan 0.000 0.482 160 P HA 0.213 nan 4.420 nan 0.000 0.275 160 P C 1.115 178.467 177.300 0.086 0.000 1.228 160 P CA -0.307 62.868 63.100 0.124 0.000 0.786 160 P CB 1.696 33.478 31.700 0.137 0.000 0.927 161 V N 2.144 122.104 119.914 0.076 0.000 2.548 161 V HA -0.091 4.029 4.120 0.000 0.000 0.249 161 V C 1.366 177.490 176.094 0.051 0.000 1.055 161 V CA 1.435 63.769 62.300 0.056 0.000 1.065 161 V CB -0.745 31.108 31.823 0.050 0.000 0.681 161 V HN 0.443 nan 8.190 nan 0.000 0.462 162 I N 1.732 122.335 120.570 0.055 0.000 2.355 162 I HA 0.265 4.435 4.170 0.000 0.000 0.288 162 I C -1.472 174.674 176.117 0.049 0.000 0.999 162 I CA -1.899 59.428 61.300 0.044 0.000 1.163 162 I CB 2.363 40.384 38.000 0.036 0.000 1.316 162 I HN 0.052 nan 8.210 nan 0.000 0.454 163 P HA -0.124 nan 4.420 nan 0.000 0.225 163 P C 0.886 178.212 177.300 0.044 0.000 1.148 163 P CA 1.196 64.326 63.100 0.049 0.000 0.779 163 P CB 0.284 32.009 31.700 0.041 0.000 0.780 164 E N -0.653 119.564 120.200 0.028 0.000 2.274 164 E HA -0.025 4.325 4.350 0.000 0.000 0.194 164 E C 0.244 176.841 176.600 -0.004 0.000 0.996 164 E CA 0.479 56.884 56.400 0.009 0.000 0.840 164 E CB -0.405 29.294 29.700 -0.002 0.000 0.772 164 E HN 0.246 nan 8.360 nan 0.000 0.491 165 T N 3.802 118.367 114.554 0.017 0.000 2.888 165 T HA 0.079 4.429 4.350 0.000 0.000 0.301 165 T C -2.273 172.466 174.700 0.064 0.000 1.001 165 T CA -1.166 60.942 62.100 0.014 0.000 1.147 165 T CB 0.713 69.626 68.868 0.074 0.000 0.931 165 T HN 0.017 nan 8.240 nan 0.000 0.541 166 P HA 0.109 nan 4.420 nan 0.000 0.267 166 P C -0.229 177.342 177.300 0.452 0.000 1.205 166 P CA -0.331 62.852 63.100 0.137 0.000 0.765 166 P CB 0.545 32.196 31.700 -0.082 0.000 0.828 167 D N 2.032 122.656 120.400 0.373 0.000 2.472 167 D HA -0.025 4.615 4.640 0.000 0.000 0.237 167 D C -0.041 176.548 176.300 0.481 0.000 1.141 167 D CA 0.443 54.668 54.000 0.375 0.000 0.875 167 D CB 0.314 41.268 40.800 0.256 0.000 1.192 167 D HN 0.297 nan 8.370 nan 0.000 0.450 168 F N 2.961 122.985 119.950 0.124 0.000 2.512 168 F HA 0.150 4.677 4.527 0.000 0.000 0.350 168 F C -0.424 175.387 175.800 0.017 0.000 1.212 168 F CA -0.122 57.764 58.000 -0.191 0.000 1.099 168 F CB 0.098 38.852 39.000 -0.410 0.000 1.238 168 F HN -0.089 nan 8.300 nan 0.000 0.600 169 V N 6.124 125.892 119.914 -0.243 0.000 2.686 169 V HA 0.467 4.587 4.120 0.000 0.000 0.306 169 V C -0.470 175.523 176.094 -0.168 0.000 1.065 169 V CA -1.058 61.164 62.300 -0.130 0.000 0.894 169 V CB 1.928 33.793 31.823 0.070 0.000 1.004 169 V HN 0.391 nan 8.190 nan 0.000 0.424 170 K N 2.354 122.636 120.400 -0.195 0.000 2.295 170 K HA 0.959 5.280 4.320 0.000 0.000 0.239 170 K C -0.494 176.157 176.600 0.084 0.000 0.991 170 K CA -0.669 55.588 56.287 -0.051 0.000 0.845 170 K CB 2.750 35.176 32.500 -0.123 0.000 1.197 170 K HN 0.837 nan 8.250 nan 0.000 0.441 171 A N 1.425 124.392 122.820 0.245 0.000 2.475 171 A HA 0.793 5.113 4.320 0.000 0.000 0.301 171 A C -1.182 176.578 177.584 0.293 0.000 1.059 171 A CA -0.715 51.442 52.037 0.201 0.000 0.710 171 A CB 1.100 20.189 19.000 0.149 0.000 1.288 171 A HN 0.517 nan 8.150 nan 0.000 0.408 172 L N 1.149 122.491 121.223 0.198 0.000 2.341 172 L HA 0.563 4.904 4.340 0.000 0.000 0.267 172 L C 0.851 177.741 176.870 0.033 0.000 1.009 172 L CA -0.903 53.964 54.840 0.044 0.000 0.819 172 L CB 2.309 44.296 42.059 -0.119 0.000 1.323 172 L HN 0.929 nan 8.230 nan 0.000 0.425 173 S N 0.401 116.126 115.700 0.041 0.000 2.573 173 S HA 0.046 4.516 4.470 0.000 0.000 0.277 173 S C 0.921 175.528 174.600 0.013 0.000 1.346 173 S CA -0.394 57.831 58.200 0.041 0.000 1.034 173 S CB 0.874 64.111 63.200 0.061 0.000 0.879 173 S HN 0.574 nan 8.310 nan 0.000 0.528 174 I N 1.057 121.626 120.570 -0.002 0.000 2.286 174 I HA -0.119 4.051 4.170 0.000 0.000 0.248 174 I C 1.471 177.584 176.117 -0.008 0.000 1.115 174 I CA 1.726 63.014 61.300 -0.020 0.000 1.392 174 I CB -0.520 37.463 38.000 -0.028 0.000 1.065 174 I HN 0.729 nan 8.210 nan 0.000 0.418 175 D N -0.936 119.472 120.400 0.012 0.000 2.144 175 D HA -0.215 4.425 4.640 0.000 0.000 0.200 175 D C 2.030 178.354 176.300 0.040 0.000 0.978 175 D CA 1.436 55.446 54.000 0.017 0.000 0.833 175 D CB -0.367 40.442 40.800 0.016 0.000 0.961 175 D HN 0.577 nan 8.370 nan 0.000 0.470 176 H N 0.086 119.099 119.070 -0.095 0.000 2.326 176 H HA -0.042 4.514 4.556 0.000 0.000 0.301 176 H C 1.953 177.172 175.328 -0.180 0.000 1.081 176 H CA 1.202 57.151 56.048 -0.165 0.000 1.334 176 H CB 0.248 29.864 29.762 -0.243 0.000 1.385 176 H HN 0.089 nan 8.280 nan 0.000 0.504 177 A N 0.178 122.919 122.820 -0.132 0.000 1.940 177 A HA -0.170 4.150 4.320 0.000 0.000 0.219 177 A C 2.251 179.764 177.584 -0.118 0.000 1.176 177 A CA 2.044 53.981 52.037 -0.166 0.000 0.631 177 A CB -0.834 18.141 19.000 -0.041 0.000 0.814 177 A HN 0.668 nan 8.150 nan 0.000 0.446 178 T N -1.997 112.516 114.554 -0.067 0.000 3.206 178 T HA 0.138 4.488 4.350 0.000 0.000 0.253 178 T C 0.744 175.418 174.700 -0.044 0.000 1.042 178 T CA 0.620 62.687 62.100 -0.054 0.000 0.931 178 T CB -0.038 68.808 68.868 -0.035 0.000 1.029 178 T HN 0.566 nan 8.240 nan 0.000 0.564 179 D N 0.982 121.355 120.400 -0.044 0.000 2.363 179 D HA 0.158 4.799 4.640 0.000 0.000 0.220 179 D C 1.826 178.102 176.300 -0.040 0.000 0.994 179 D CA 0.815 54.800 54.000 -0.025 0.000 0.890 179 D CB -0.722 40.082 40.800 0.007 0.000 0.906 179 D HN 0.536 nan 8.370 nan 0.000 0.530 180 G N 0.231 108.990 108.800 -0.068 0.000 2.241 180 G HA2 -0.355 3.606 3.960 0.000 0.000 0.244 180 G HA3 -0.355 3.606 3.960 0.000 0.000 0.244 180 G C 1.072 175.914 174.900 -0.098 0.000 0.998 180 G CA 0.373 45.431 45.100 -0.069 0.000 0.621 180 G HN 0.462 nan 8.290 nan 0.000 0.519 181 E N -0.382 119.747 120.200 -0.119 0.000 2.251 181 E HA 0.269 4.619 4.350 0.000 0.000 0.194 181 E C 0.948 177.363 176.600 -0.308 0.000 0.964 181 E CA 0.292 56.589 56.400 -0.172 0.000 0.868 181 E CB 0.562 30.184 29.700 -0.130 0.000 0.828 181 E HN 0.326 nan 8.360 nan 0.000 0.481 182 V N 3.023 122.735 119.914 -0.337 0.000 2.540 182 V HA -0.005 4.116 4.120 0.000 0.000 0.297 182 V C 0.071 175.912 176.094 -0.422 0.000 1.024 182 V CA 0.750 62.760 62.300 -0.484 0.000 1.105 182 V CB 0.493 31.988 31.823 -0.547 0.000 0.938 182 V HN 0.223 nan 8.190 nan 0.000 0.482 183 M N 6.160 125.455 119.600 -0.508 0.000 2.464 183 M HA 0.536 5.016 4.480 0.000 0.000 0.308 183 M C -1.356 174.678 176.300 -0.444 0.000 1.127 183 M CA -0.774 54.271 55.300 -0.425 0.000 0.913 183 M CB 1.924 34.275 32.600 -0.415 0.000 1.689 183 M HN 0.447 nan 8.290 nan 0.000 0.445 184 L N 4.473 125.489 121.223 -0.345 0.000 2.328 184 L HA 0.456 4.796 4.340 0.000 0.000 0.280 184 L C 0.143 176.822 176.870 -0.317 0.000 1.111 184 L CA -0.562 54.102 54.840 -0.294 0.000 0.909 184 L CB 0.326 42.259 42.059 -0.210 0.000 1.277 184 L HN 0.782 nan 8.230 nan 0.000 0.433 185 A N 2.608 125.223 122.820 -0.342 0.000 2.362 185 A HA 0.346 4.666 4.320 0.000 0.000 0.276 185 A C 0.137 177.595 177.584 -0.210 0.000 1.153 185 A CA -0.323 51.522 52.037 -0.321 0.000 0.813 185 A CB 0.039 18.910 19.000 -0.214 0.000 1.081 185 A HN 0.701 nan 8.150 nan 0.000 0.507 186 Y N 1.037 121.300 120.300 -0.062 0.000 2.467 186 Y HA 0.527 5.078 4.550 0.000 0.000 0.250 186 Y C 0.538 176.421 175.900 -0.029 0.000 1.155 186 Y CA -0.475 57.576 58.100 -0.081 0.000 1.249 186 Y CB -0.282 38.124 38.460 -0.091 0.000 1.146 186 Y HN 0.464 nan 8.280 nan 0.000 0.524 187 S N 1.536 117.292 115.700 0.093 0.000 2.548 187 S HA 0.684 5.154 4.470 0.000 0.000 0.276 187 S C -1.363 173.256 174.600 0.031 0.000 1.129 187 S CA -0.707 57.558 58.200 0.108 0.000 0.931 187 S CB 1.285 64.572 63.200 0.145 0.000 1.068 187 S HN 0.387 nan 8.310 nan 0.000 0.480 188 M N 4.757 124.323 119.600 -0.057 0.000 2.204 188 M HA 0.446 4.926 4.480 0.000 0.000 0.293 188 M C -0.727 175.405 176.300 -0.280 0.000 0.994 188 M CA -0.138 54.987 55.300 -0.292 0.000 0.925 188 M CB 0.872 33.263 32.600 -0.349 0.000 1.577 188 M HN 0.841 nan 8.290 nan 0.000 0.439 189 N N 3.506 122.001 118.700 -0.342 0.000 2.727 189 N HA -0.184 4.556 4.740 0.000 0.000 0.249 189 N C 0.604 176.044 175.510 -0.116 0.000 1.048 189 N CA 1.770 54.688 53.050 -0.219 0.000 0.714 189 N CB -1.434 36.929 38.487 -0.207 0.000 0.959 189 N HN 1.221 nan 8.380 nan 0.000 0.544 190 G N -2.744 106.005 108.800 -0.084 0.000 2.148 190 G HA2 -0.017 3.944 3.960 0.000 0.000 0.254 190 G HA3 -0.017 3.944 3.960 0.000 0.000 0.254 190 G C 0.141 175.038 174.900 -0.006 0.000 0.981 190 G CA 0.823 45.905 45.100 -0.030 0.000 0.670 190 G HN 1.253 nan 8.290 nan 0.000 0.528 191 A N -0.784 122.030 122.820 -0.010 0.000 2.527 191 A HA 0.717 5.037 4.320 0.000 0.000 0.293 191 A C -0.339 177.275 177.584 0.049 0.000 1.117 191 A CA -0.310 51.737 52.037 0.016 0.000 0.723 191 A CB 1.062 20.061 19.000 -0.003 0.000 1.313 191 A HN 0.101 nan 8.150 nan 0.000 0.411 192 D N 0.783 121.233 120.400 0.084 0.000 2.419 192 D HA 0.261 4.902 4.640 0.000 0.000 0.236 192 D C 0.287 176.669 176.300 0.136 0.000 1.165 192 D CA 0.504 54.594 54.000 0.151 0.000 0.882 192 D CB 0.307 41.247 40.800 0.233 0.000 1.201 192 D HN 0.420 nan 8.370 nan 0.000 0.443 193 L N 2.881 124.203 121.223 0.165 0.000 2.540 193 L HA 0.080 4.420 4.340 0.000 0.000 0.276 193 L C -1.843 175.110 176.870 0.138 0.000 1.212 193 L CA -1.310 53.596 54.840 0.108 0.000 0.893 193 L CB -0.286 41.810 42.059 0.062 0.000 1.138 193 L HN 0.123 nan 8.230 nan 0.000 0.491 194 P HA -0.146 nan 4.420 nan 0.000 0.267 194 P C 0.310 177.729 177.300 0.197 0.000 1.201 194 P CA -0.040 63.129 63.100 0.114 0.000 0.775 194 P CB 0.443 32.188 31.700 0.075 0.000 0.854 195 W N 2.622 123.974 121.300 0.086 0.000 2.315 195 W HA -0.180 4.480 4.660 0.000 0.000 0.323 195 W C 1.357 178.046 176.519 0.283 0.000 1.233 195 W CA 1.704 59.163 57.345 0.191 0.000 1.267 195 W CB -0.637 28.892 29.460 0.116 0.000 1.160 195 W HN 0.239 nan 8.180 nan 0.000 0.474 196 L N 0.443 121.954 121.223 0.481 0.000 2.551 196 L HA -0.141 4.199 4.340 0.000 0.000 0.228 196 L C 0.783 177.700 176.870 0.078 0.000 1.153 196 L CA 0.894 55.992 54.840 0.430 0.000 0.851 196 L CB -0.749 41.490 42.059 0.300 0.000 0.959 196 L HN -0.021 nan 8.230 nan 0.000 0.451 197 N N -0.155 118.546 118.700 0.000 0.000 2.276 197 N HA 0.187 4.927 4.740 0.000 0.000 0.212 197 N C 0.882 176.257 175.510 -0.224 0.000 1.127 197 N CA 0.563 53.517 53.050 -0.160 0.000 0.834 197 N CB 0.908 39.311 38.487 -0.140 0.000 1.014 197 N HN 0.245 nan 8.380 nan 0.000 0.491 198 G N 0.306 108.916 108.800 -0.316 0.000 2.138 198 G HA2 -0.302 3.658 3.960 0.000 0.000 0.193 198 G HA3 -0.302 3.658 3.960 0.000 0.000 0.193 198 G C -0.268 174.365 174.900 -0.445 0.000 0.998 198 G CA -0.713 43.961 45.100 -0.711 0.000 0.668 198 G HN 0.418 nan 8.290 nan 0.000 0.516 199 Y N 1.969 122.069 120.300 -0.332 0.000 3.032 199 Y HA 0.217 4.767 4.550 0.000 0.000 0.344 199 Y C -0.804 174.864 175.900 -0.386 0.000 1.273 199 Y CA 0.545 58.437 58.100 -0.347 0.000 1.588 199 Y CB 0.930 39.128 38.460 -0.436 0.000 1.209 199 Y HN 0.118 nan 8.280 nan 0.000 0.597 200 P HA 0.140 nan 4.420 nan 0.000 0.267 200 P C -1.024 175.860 177.300 -0.694 0.000 1.289 200 P CA 0.384 62.612 63.100 -1.453 0.000 0.866 200 P CB 0.732 31.441 31.700 -1.652 0.000 1.309 201 L N 0.463 121.364 121.223 -0.535 0.000 2.545 201 L HA 0.542 4.883 4.340 0.000 0.000 0.258 201 L C -1.134 175.603 176.870 -0.223 0.000 0.942 201 L CA -0.820 53.851 54.840 -0.282 0.000 0.855 201 L CB 2.245 44.194 42.059 -0.183 0.000 1.374 201 L HN -0.093 nan 8.230 nan 0.000 0.411 202 R N 3.083 123.456 120.500 -0.211 0.000 2.774 202 R HA 0.750 5.090 4.340 0.000 0.000 0.272 202 R C -1.812 174.298 176.300 -0.316 0.000 1.000 202 R CA -1.009 54.947 56.100 -0.239 0.000 0.906 202 R CB 1.428 31.570 30.300 -0.263 0.000 1.227 202 R HN 0.476 nan 8.270 nan 0.000 0.468 203 L N 1.768 122.775 121.223 -0.359 0.000 2.380 203 L HA 0.368 4.708 4.340 0.000 0.000 0.273 203 L C -0.975 175.449 176.870 -0.742 0.000 1.138 203 L CA -0.045 54.460 54.840 -0.558 0.000 0.832 203 L CB 1.584 43.227 42.059 -0.693 0.000 1.124 203 L HN 0.516 nan 8.230 nan 0.000 0.454 204 V N 5.760 125.064 119.914 -1.018 0.000 2.409 204 V HA 0.385 4.505 4.120 0.000 0.000 0.291 204 V C -0.521 174.587 176.094 -1.643 0.000 1.020 204 V CA -0.628 60.652 62.300 -1.700 0.000 0.848 204 V CB 1.830 32.761 31.823 -1.486 0.000 0.990 204 V HN 0.466 nan 8.190 nan 0.000 0.430 205 V N 7.042 125.624 119.914 -2.220 0.000 2.266 205 V HA 0.296 4.417 4.120 0.000 0.000 0.266 205 V C -2.464 173.145 176.094 -0.809 0.000 1.036 205 V CA -1.927 59.637 62.300 -1.226 0.000 0.828 205 V CB 1.048 32.333 31.823 -0.897 0.000 1.081 205 V HN 0.702 nan 8.190 nan 0.000 0.449 206 P HA 0.177 nan 4.420 nan 0.000 0.262 206 P C 1.172 178.197 177.300 -0.459 0.000 1.182 206 P CA 1.531 64.175 63.100 -0.760 0.000 0.761 206 P CB 0.666 31.473 31.700 -1.488 0.000 0.795 207 G N 1.023 109.734 108.800 -0.148 0.000 2.179 207 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 207 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 207 G C -0.316 174.192 174.900 -0.652 0.000 0.977 207 G CA -0.239 44.780 45.100 -0.135 0.000 0.641 207 G HN 0.433 nan 8.290 nan 0.000 0.533 208 Y N -0.468 119.451 120.300 -0.635 0.000 2.446 208 Y HA 0.675 5.225 4.550 0.000 0.000 0.338 208 Y C 0.831 176.553 175.900 -0.296 0.000 1.055 208 Y CA -1.637 56.219 58.100 -0.406 0.000 1.101 208 Y CB 0.784 39.193 38.460 -0.085 0.000 1.221 208 Y HN 0.157 nan 8.280 nan 0.000 0.460 209 Y N 0.397 120.778 120.300 0.136 0.000 2.607 209 Y HA 0.076 4.626 4.550 0.000 0.000 0.348 209 Y C 1.636 177.719 175.900 0.304 0.000 1.261 209 Y CA 1.157 59.470 58.100 0.355 0.000 1.480 209 Y CB 0.506 39.149 38.460 0.305 0.000 1.358 209 Y HN 0.857 nan 8.280 nan 0.000 0.630 210 G N -0.265 108.702 108.800 0.278 0.000 2.443 210 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 210 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 210 G C 1.650 176.587 174.900 0.062 0.000 1.131 210 G CA 1.184 46.223 45.100 -0.102 0.000 0.775 210 G HN 0.715 nan 8.290 nan 0.000 0.547 211 T N -0.263 114.287 114.554 -0.007 0.000 2.822 211 T HA -0.201 4.150 4.350 0.000 0.000 0.270 211 T C 1.944 176.563 174.700 -0.134 0.000 1.064 211 T CA 1.414 63.368 62.100 -0.243 0.000 1.131 211 T CB -0.318 67.928 68.868 -1.036 0.000 0.858 211 T HN 0.445 nan 8.240 nan 0.000 0.483 212 Y N -1.169 119.235 120.300 0.172 0.000 2.519 212 Y HA 0.193 4.743 4.550 0.000 0.000 0.287 212 Y C 0.505 176.421 175.900 0.027 0.000 1.128 212 Y CA -0.352 57.796 58.100 0.080 0.000 1.282 212 Y CB -0.076 38.409 38.460 0.041 0.000 1.027 212 Y HN 0.283 nan 8.280 nan 0.000 0.551 213 W N 1.143 122.395 121.300 -0.079 0.000 1.438 213 W HA 0.363 5.023 4.660 0.000 0.000 0.455 213 W C -0.288 176.099 176.519 -0.220 0.000 0.656 213 W CA -1.122 56.084 57.345 -0.232 0.000 2.049 213 W CB -1.011 28.292 29.460 -0.261 0.000 1.683 213 W HN -0.385 nan 8.180 nan 0.000 0.228 214 V N 3.190 123.085 119.914 -0.031 0.000 2.493 214 V HA -0.069 4.051 4.120 0.000 0.000 0.292 214 V C 0.909 176.974 176.094 -0.049 0.000 1.016 214 V CA -0.184 62.143 62.300 0.046 0.000 1.097 214 V CB -0.043 31.838 31.823 0.097 0.000 0.947 214 V HN 0.196 nan 8.190 nan 0.000 0.479 215 K N 3.270 123.626 120.400 -0.074 0.000 2.098 215 K HA 0.431 4.751 4.320 0.000 0.000 0.257 215 K C 0.444 176.965 176.600 -0.131 0.000 0.999 215 K CA -0.704 55.436 56.287 -0.245 0.000 0.924 215 K CB 0.370 32.603 32.500 -0.445 0.000 1.028 215 K HN 0.861 nan 8.250 nan 0.000 0.466 216 H N -0.706 118.340 119.070 -0.040 0.000 2.713 216 H HA -0.179 4.377 4.556 0.000 0.000 0.311 216 H C -0.554 174.844 175.328 0.117 0.000 1.175 216 H CA -0.128 55.908 56.048 -0.021 0.000 1.143 216 H CB -1.464 28.315 29.762 0.028 0.000 1.434 216 H HN 0.231 nan 8.280 nan 0.000 0.418 217 L N 2.254 123.572 121.223 0.158 0.000 2.433 217 L HA 0.140 4.481 4.340 0.000 0.000 0.275 217 L C 1.016 178.047 176.870 0.268 0.000 1.128 217 L CA 0.318 55.260 54.840 0.170 0.000 0.875 217 L CB 0.472 42.567 42.059 0.061 0.000 1.171 217 L HN 0.488 nan 8.230 nan 0.000 0.463 218 N N 3.034 121.824 118.700 0.149 0.000 2.118 218 N HA 0.096 4.836 4.740 0.000 0.000 0.226 218 N C -0.438 175.027 175.510 -0.075 0.000 1.305 218 N CA -0.177 52.857 53.050 -0.028 0.000 0.890 218 N CB 0.406 38.795 38.487 -0.164 0.000 1.118 218 N HN 0.690 nan 8.380 nan 0.000 0.511 219 E N 0.751 120.938 120.200 -0.021 0.000 2.281 219 E HA 0.437 4.787 4.350 0.000 0.000 0.266 219 E C -1.539 175.003 176.600 -0.096 0.000 0.893 219 E CA -0.453 55.908 56.400 -0.066 0.000 0.798 219 E CB 1.558 31.222 29.700 -0.060 0.000 1.245 219 E HN 0.132 nan 8.360 nan 0.000 0.410 220 I N 3.653 124.135 120.570 -0.146 0.000 2.418 220 I HA 0.325 4.495 4.170 0.000 0.000 0.287 220 I C -0.766 175.178 176.117 -0.288 0.000 1.008 220 I CA -0.535 60.601 61.300 -0.272 0.000 1.104 220 I CB 2.220 40.105 38.000 -0.192 0.000 1.264 220 I HN 0.414 nan 8.210 nan 0.000 0.438 221 T N 5.364 119.687 114.554 -0.385 0.000 2.809 221 T HA 0.370 4.720 4.350 0.000 0.000 0.284 221 T C -0.165 174.354 174.700 -0.302 0.000 0.992 221 T CA -0.502 61.427 62.100 -0.286 0.000 0.957 221 T CB 1.758 70.483 68.868 -0.238 0.000 0.942 221 T HN 0.120 nan 8.240 nan 0.000 0.439 222 V N 5.853 125.639 119.914 -0.212 0.000 2.455 222 V HA 0.451 4.571 4.120 0.000 0.000 0.273 222 V C 0.441 176.462 176.094 -0.122 0.000 1.045 222 V CA -0.538 61.660 62.300 -0.171 0.000 0.976 222 V CB -0.017 31.731 31.823 -0.124 0.000 0.993 222 V HN 0.812 nan 8.190 nan 0.000 0.475 223 I N 1.483 121.989 120.570 -0.106 0.000 2.740 223 I HA 0.661 4.831 4.170 0.000 0.000 0.303 223 I C 0.180 176.279 176.117 -0.029 0.000 1.044 223 I CA -0.856 60.410 61.300 -0.056 0.000 1.064 223 I CB 2.434 40.413 38.000 -0.035 0.000 1.249 223 I HN 0.548 nan 8.210 nan 0.000 0.433 224 D N 2.397 122.790 120.400 -0.011 0.000 2.388 224 D HA 0.143 4.783 4.640 0.000 0.000 0.221 224 D C -0.099 176.208 176.300 0.011 0.000 1.133 224 D CA -0.125 53.873 54.000 -0.003 0.000 0.831 224 D CB 0.070 40.867 40.800 -0.004 0.000 0.962 224 D HN 0.769 nan 8.370 nan 0.000 0.502 225 K N -1.274 119.141 120.400 0.024 0.000 2.469 225 K HA 0.436 4.756 4.320 0.000 0.000 0.268 225 K C -0.745 175.892 176.600 0.062 0.000 1.027 225 K CA -1.000 55.310 56.287 0.038 0.000 0.893 225 K CB 1.522 34.045 32.500 0.039 0.000 1.460 225 K HN -0.116 nan 8.250 nan 0.000 0.449 226 E N 0.983 121.223 120.200 0.066 0.000 2.316 226 E HA 0.065 4.415 4.350 0.000 0.000 0.275 226 E C -1.139 175.545 176.600 0.140 0.000 1.029 226 E CA -0.648 55.809 56.400 0.095 0.000 0.871 226 E CB 0.439 30.180 29.700 0.068 0.000 1.022 226 E HN 0.405 nan 8.360 nan 0.000 0.418 227 F N 4.170 124.128 119.950 0.014 0.000 2.495 227 F HA 0.079 4.607 4.527 0.000 0.000 0.365 227 F C 0.498 176.313 175.800 0.025 0.000 1.090 227 F CA 0.014 58.022 58.000 0.013 0.000 1.235 227 F CB 0.989 39.995 39.000 0.011 0.000 1.119 227 F HN 0.488 nan 8.300 nan 0.000 0.562 228 D N 3.591 123.623 120.400 -0.612 0.000 2.462 228 D HA 0.191 4.831 4.640 0.000 0.000 0.221 228 D C 0.718 176.607 176.300 -0.685 0.000 1.173 228 D CA 0.064 53.773 54.000 -0.487 0.000 0.831 228 D CB -0.007 40.653 40.800 -0.234 0.000 1.001 228 D HN 0.660 nan 8.370 nan 0.000 0.499 229 G N 0.193 108.095 108.800 -1.496 0.000 2.484 229 G HA2 -0.057 3.903 3.960 0.000 0.000 0.235 229 G HA3 -0.057 3.903 3.960 0.000 0.000 0.235 229 G C 0.853 175.593 174.900 -0.267 0.000 1.282 229 G CA -0.463 44.150 45.100 -0.812 0.000 0.857 229 G HN 0.201 nan 8.290 nan 0.000 0.571 230 F N 0.759 120.570 119.950 -0.232 0.000 2.120 230 F HA -0.168 4.359 4.527 0.000 0.000 0.300 230 F C 1.946 177.592 175.800 -0.256 0.000 1.095 230 F CA 1.706 59.529 58.000 -0.294 0.000 1.249 230 F CB -0.131 38.603 39.000 -0.443 0.000 0.995 230 F HN 0.555 nan 8.300 nan 0.000 0.480 231 W N -0.589 120.690 121.300 -0.036 0.000 2.825 231 W HA -0.074 4.586 4.660 0.000 0.000 0.243 231 W C 1.865 178.330 176.519 -0.091 0.000 1.293 231 W CA 0.027 57.310 57.345 -0.104 0.000 1.403 231 W CB -0.188 29.200 29.460 -0.119 0.000 1.134 231 W HN 0.027 nan 8.180 nan 0.000 0.666 232 M N -0.854 118.788 119.600 0.070 0.000 2.800 232 M HA 0.073 4.554 4.480 0.000 0.000 0.257 232 M C 2.020 178.309 176.300 -0.018 0.000 1.309 232 M CA 1.009 56.358 55.300 0.082 0.000 1.202 232 M CB -1.102 31.610 32.600 0.187 0.000 1.273 232 M HN -0.077 nan 8.290 nan 0.000 0.528 233 K N -0.269 120.052 120.400 -0.131 0.000 2.103 233 K HA -0.054 4.267 4.320 0.000 0.000 0.204 233 K C 1.267 177.764 176.600 -0.171 0.000 1.052 233 K CA 1.562 57.768 56.287 -0.136 0.000 0.945 233 K CB 0.397 32.802 32.500 -0.159 0.000 0.722 233 K HN 0.229 nan 8.250 nan 0.000 0.443 234 T N -0.427 113.918 114.554 -0.348 0.000 3.075 234 T HA 0.296 4.647 4.350 0.000 0.000 0.251 234 T C 0.232 174.648 174.700 -0.473 0.000 0.979 234 T CA 0.112 61.960 62.100 -0.419 0.000 1.033 234 T CB 0.516 69.080 68.868 -0.507 0.000 1.104 234 T HN 0.234 nan 8.240 nan 0.000 0.473 235 A N 0.256 122.665 122.820 -0.684 0.000 2.271 235 A HA 0.586 4.906 4.320 0.000 0.000 0.288 235 A C -0.355 177.211 177.584 -0.029 0.000 1.094 235 A CA -0.350 51.450 52.037 -0.396 0.000 0.828 235 A CB -0.340 18.454 19.000 -0.342 0.000 1.091 235 A HN 0.509 nan 8.150 nan 0.000 0.493 236 Y N -1.664 118.738 120.300 0.170 0.000 3.929 236 Y HA -0.170 4.381 4.550 0.000 0.000 0.225 236 Y C 0.698 176.656 175.900 0.097 0.000 1.200 236 Y CA 0.950 59.092 58.100 0.070 0.000 1.791 236 Y CB -1.616 36.815 38.460 -0.049 0.000 1.561 236 Y HN 0.620 nan 8.280 nan 0.000 0.657 237 R N 1.326 121.985 120.500 0.266 0.000 2.368 237 R HA 0.740 5.080 4.340 0.000 0.000 0.302 237 R C 0.367 176.804 176.300 0.229 0.000 1.002 237 R CA -0.653 55.556 56.100 0.181 0.000 0.929 237 R CB 1.508 31.851 30.300 0.073 0.000 1.073 237 R HN 0.462 nan 8.270 nan 0.000 0.464 238 I N -0.751 119.920 120.570 0.168 0.000 2.846 238 I HA 0.567 4.737 4.170 0.000 0.000 0.307 238 I C -2.528 173.637 176.117 0.080 0.000 1.053 238 I CA -3.349 58.035 61.300 0.140 0.000 1.050 238 I CB 2.164 40.251 38.000 0.145 0.000 1.239 238 I HN 0.202 nan 8.210 nan 0.000 0.439 239 P HA -0.020 nan 4.420 nan 0.000 0.262 239 P C -0.776 176.556 177.300 0.054 0.000 1.182 239 P CA 0.278 63.406 63.100 0.048 0.000 0.761 239 P CB 0.277 32.004 31.700 0.046 0.000 0.795 240 D N 3.238 123.667 120.400 0.048 0.000 2.801 240 D HA 0.037 4.677 4.640 0.000 0.000 0.232 240 D C -0.332 175.992 176.300 0.040 0.000 1.128 240 D CA -0.072 53.956 54.000 0.047 0.000 1.003 240 D CB -1.141 39.685 40.800 0.043 0.000 1.110 240 D HN 0.295 nan 8.370 nan 0.000 0.477 241 N N -1.237 117.488 118.700 0.042 0.000 2.774 241 N HA 0.400 5.141 4.740 0.000 0.000 0.264 241 N C 0.647 176.177 175.510 0.033 0.000 1.415 241 N CA -0.472 52.599 53.050 0.035 0.000 0.815 241 N CB 0.699 39.207 38.487 0.034 0.000 1.514 241 N HN -0.144 nan 8.380 nan 0.000 0.523 242 A N -0.280 122.555 122.820 0.024 0.000 1.940 242 A HA -0.131 4.189 4.320 0.000 0.000 0.219 242 A C 2.015 179.614 177.584 0.025 0.000 1.176 242 A CA 1.993 54.041 52.037 0.018 0.000 0.631 242 A CB -1.314 17.690 19.000 0.007 0.000 0.814 242 A HN 1.030 nan 8.150 nan 0.000 0.446 243 C N -2.982 116.336 119.300 0.031 0.000 2.618 243 C HA 0.600 5.060 4.460 0.000 0.000 0.264 243 C C 1.602 176.622 174.990 0.050 0.000 1.334 243 C CA -0.243 58.797 59.018 0.037 0.000 1.731 243 C CB -1.294 26.469 27.740 0.038 0.000 1.852 243 C HN 1.943 nan 8.230 nan 0.000 0.566 244 A N 0.090 122.942 122.820 0.053 0.000 2.560 244 A HA -0.089 4.231 4.320 0.000 0.000 0.299 244 A C 0.410 178.025 177.584 0.052 0.000 1.484 244 A CA 0.992 53.065 52.037 0.060 0.000 0.749 244 A CB -2.699 16.346 19.000 0.076 0.000 1.072 244 A HN 2.204 nan 8.150 nan 0.000 0.426 245 C N -1.393 117.943 119.300 0.060 0.000 3.173 245 C HA 0.994 5.455 4.460 0.000 0.000 0.310 245 C C -0.072 174.984 174.990 0.110 0.000 1.306 245 C CA 0.335 59.402 59.018 0.082 0.000 1.426 245 C CB 1.446 29.243 27.740 0.095 0.000 1.800 245 C HN 1.981 nan 8.230 nan 0.000 0.470 246 T N -1.792 112.875 114.554 0.189 0.000 2.865 246 T HA 0.554 4.904 4.350 0.000 0.000 0.294 246 T C -0.686 174.153 174.700 0.231 0.000 1.119 246 T CA -0.331 61.890 62.100 0.203 0.000 1.007 246 T CB 1.489 70.499 68.868 0.236 0.000 1.225 246 T HN 1.141 nan 8.240 nan 0.000 0.515 247 E N 1.743 122.010 120.200 0.112 0.000 2.465 247 E HA 0.147 4.497 4.350 0.000 0.000 0.260 247 E C -2.194 174.324 176.600 -0.137 0.000 0.980 247 E CA -1.555 54.846 56.400 0.003 0.000 0.927 247 E CB 0.077 29.761 29.700 -0.027 0.000 0.934 247 E HN 0.271 nan 8.360 nan 0.000 0.459 248 P HA -0.043 nan 4.420 nan 0.000 0.260 248 P C 0.306 177.042 177.300 -0.939 0.000 1.172 248 P CA 1.363 63.751 63.100 -1.187 0.000 0.760 248 P CB 0.465 31.642 31.700 -0.872 0.000 0.773 249 G N 2.157 110.206 108.800 -1.252 0.000 2.195 249 G HA2 -0.222 3.738 3.960 0.000 0.000 0.246 249 G HA3 -0.222 3.738 3.960 0.000 0.000 0.246 249 G C -0.011 174.828 174.900 -0.103 0.000 0.984 249 G CA -0.253 44.589 45.100 -0.431 0.000 0.633 249 G HN 0.534 nan 8.290 nan 0.000 0.525 250 K N 0.729 121.121 120.400 -0.013 0.000 2.221 250 K HA 0.713 5.033 4.320 0.000 0.000 0.258 250 K C 0.374 177.101 176.600 0.211 0.000 0.944 250 K CA -0.052 56.293 56.287 0.095 0.000 0.823 250 K CB 2.093 34.619 32.500 0.044 0.000 1.113 250 K HN 0.459 nan 8.250 nan 0.000 0.431 251 A N 4.180 127.078 122.820 0.130 0.000 2.407 251 A HA 0.322 4.642 4.320 0.000 0.000 0.248 251 A C -1.930 175.700 177.584 0.077 0.000 1.082 251 A CA -1.040 51.056 52.037 0.097 0.000 0.785 251 A CB -0.456 18.578 19.000 0.056 0.000 1.020 251 A HN 0.474 nan 8.150 nan 0.000 0.489 252 P HA 0.110 nan 4.420 nan 0.000 0.272 252 P C 0.818 178.139 177.300 0.035 0.000 1.230 252 P CA 0.258 63.387 63.100 0.047 0.000 0.788 252 P CB 0.541 32.262 31.700 0.035 0.000 0.949 253 T N -1.729 112.845 114.554 0.032 0.000 2.978 253 T HA 0.309 4.659 4.350 0.000 0.000 0.262 253 T C 0.764 175.477 174.700 0.022 0.000 1.063 253 T CA 0.523 62.638 62.100 0.025 0.000 1.140 253 T CB -0.118 68.764 68.868 0.022 0.000 0.886 253 T HN 0.652 nan 8.240 nan 0.000 0.470 254 A N 1.090 123.926 122.820 0.026 0.000 2.539 254 A HA 0.737 5.057 4.320 0.000 0.000 0.296 254 A C -0.136 177.467 177.584 0.031 0.000 1.073 254 A CA -0.628 51.424 52.037 0.025 0.000 0.700 254 A CB 1.677 20.692 19.000 0.026 0.000 1.296 254 A HN 0.534 nan 8.150 nan 0.000 0.405 255 T N -1.224 113.350 114.554 0.032 0.000 2.901 255 T HA 0.827 5.178 4.350 0.000 0.000 0.293 255 T C -0.311 174.421 174.700 0.054 0.000 1.084 255 T CA -0.258 61.868 62.100 0.043 0.000 1.008 255 T CB 1.136 70.026 68.868 0.038 0.000 1.170 255 T HN 1.566 nan 8.240 nan 0.000 0.509 256 I N -2.780 117.834 120.570 0.073 0.000 3.074 256 I HA 0.749 4.919 4.170 0.000 0.000 0.310 256 I C -3.201 172.991 176.117 0.124 0.000 1.153 256 I CA -3.460 57.894 61.300 0.090 0.000 0.993 256 I CB 1.938 39.991 38.000 0.088 0.000 1.237 256 I HN 0.331 nan 8.210 nan 0.000 0.443 257 P HA 0.169 nan 4.420 nan 0.000 0.267 257 P C -0.104 177.336 177.300 0.235 0.000 1.200 257 P CA 0.084 63.317 63.100 0.221 0.000 0.772 257 P CB 0.534 32.416 31.700 0.304 0.000 0.855 258 I N 2.754 123.466 120.570 0.237 0.000 2.948 258 I HA -0.098 4.072 4.170 0.000 0.000 0.290 258 I C 1.223 177.566 176.117 0.378 0.000 1.226 258 I CA 0.819 62.249 61.300 0.217 0.000 1.413 258 I CB 0.269 38.290 38.000 0.036 0.000 1.352 258 I HN 0.559 nan 8.210 nan 0.000 0.597 259 N N 5.993 124.848 118.700 0.259 0.000 2.428 259 N HA 0.208 4.949 4.740 0.000 0.000 0.128 259 N C -0.578 174.656 175.510 -0.460 0.000 1.854 259 N CA -0.728 52.290 53.050 -0.053 0.000 1.300 259 N CB 0.437 38.870 38.487 -0.089 0.000 1.176 259 N HN 0.379 nan 8.380 nan 0.000 0.407 260 R N 0.226 120.358 120.500 -0.612 0.000 2.539 260 R HA 0.303 4.643 4.340 0.000 0.000 0.275 260 R C -0.319 175.921 176.300 -0.100 0.000 1.077 260 R CA -0.535 55.222 56.100 -0.572 0.000 1.097 260 R CB 0.360 30.471 30.300 -0.315 0.000 1.018 260 R HN 0.282 nan 8.270 nan 0.000 0.483 261 F N 1.772 121.569 119.950 -0.255 0.000 2.628 261 F HA -0.107 4.420 4.527 0.000 0.000 0.362 261 F C 1.211 177.039 175.800 0.048 0.000 1.148 261 F CA -0.174 57.677 58.000 -0.248 0.000 1.352 261 F CB -0.138 38.828 39.000 -0.057 0.000 1.081 261 F HN 0.515 nan 8.300 nan 0.000 0.605 262 D N -0.026 120.565 120.400 0.318 0.000 2.432 262 D HA 0.380 5.020 4.640 0.000 0.000 0.258 262 D C -0.621 175.691 176.300 0.020 0.000 1.146 262 D CA -0.632 53.465 54.000 0.161 0.000 1.015 262 D CB 0.426 41.308 40.800 0.137 0.000 1.107 262 D HN 0.154 nan 8.370 nan 0.000 0.529 263 V N 0.583 120.466 119.914 -0.051 0.000 2.555 263 V HA 0.260 4.380 4.120 0.000 0.000 0.286 263 V C 0.702 176.609 176.094 -0.312 0.000 1.044 263 V CA -0.029 62.173 62.300 -0.163 0.000 1.026 263 V CB -0.089 31.667 31.823 -0.112 0.000 0.981 263 V HN 0.385 nan 8.190 nan 0.000 0.480 264 R N 2.966 123.133 120.500 -0.556 0.000 2.795 264 R HA 0.798 5.138 4.340 0.000 0.000 0.275 264 R C -0.796 175.188 176.300 -0.526 0.000 0.981 264 R CA -0.532 55.177 56.100 -0.651 0.000 0.917 264 R CB 2.418 32.175 30.300 -0.904 0.000 1.202 264 R HN 0.841 nan 8.270 nan 0.000 0.469 265 S N 0.842 116.209 115.700 -0.555 0.000 2.547 265 S HA 0.733 5.204 4.470 0.000 0.000 0.270 265 S C -1.315 172.965 174.600 -0.533 0.000 1.150 265 S CA -0.848 57.178 58.200 -0.290 0.000 0.850 265 S CB 1.415 64.530 63.200 -0.141 0.000 1.118 265 S HN 0.386 nan 8.310 nan 0.000 0.461 266 F N 0.243 120.307 119.950 0.190 0.000 2.608 266 F HA 0.559 5.086 4.527 0.000 0.000 0.309 266 F C -0.463 175.563 175.800 0.377 0.000 1.103 266 F CA -0.982 57.150 58.000 0.220 0.000 0.954 266 F CB 1.662 40.789 39.000 0.212 0.000 1.267 266 F HN 0.563 nan 8.300 nan 0.000 0.444 267 I N 1.878 122.771 120.570 0.538 0.000 2.352 267 I HA 0.183 4.353 4.170 0.000 0.000 0.290 267 I C 0.965 177.283 176.117 0.334 0.000 1.036 267 I CA -0.052 61.497 61.300 0.415 0.000 1.336 267 I CB 1.425 39.647 38.000 0.369 0.000 1.407 267 I HN 0.848 nan 8.210 nan 0.000 0.497 268 T N 0.399 115.017 114.554 0.108 0.000 3.037 268 T HA -0.035 4.315 4.350 0.000 0.000 0.252 268 T C 1.235 175.961 174.700 0.044 0.000 1.073 268 T CA 0.163 62.297 62.100 0.057 0.000 1.091 268 T CB -0.112 68.656 68.868 -0.167 0.000 0.935 268 T HN 0.661 nan 8.240 nan 0.000 0.488 269 N N 2.020 120.727 118.700 0.011 0.000 2.280 269 N HA 0.072 4.812 4.740 0.000 0.000 0.192 269 N C 0.255 175.796 175.510 0.052 0.000 1.109 269 N CA 0.141 53.194 53.050 0.004 0.000 0.855 269 N CB 0.335 38.795 38.487 -0.044 0.000 0.974 269 N HN 0.535 nan 8.380 nan 0.000 0.482 270 V N -3.376 116.598 119.914 0.100 0.000 2.962 270 V HA 0.689 4.809 4.120 0.000 0.000 0.313 270 V C -0.654 175.521 176.094 0.135 0.000 1.099 270 V CA -1.033 61.327 62.300 0.100 0.000 0.971 270 V CB 2.096 33.967 31.823 0.080 0.000 1.028 270 V HN 0.011 nan 8.190 nan 0.000 0.430 271 E N 0.885 121.145 120.200 0.101 0.000 2.450 271 E HA 0.342 4.692 4.350 0.000 0.000 0.272 271 E C -0.895 175.732 176.600 0.045 0.000 0.967 271 E CA -1.088 55.358 56.400 0.078 0.000 0.818 271 E CB 1.567 31.325 29.700 0.098 0.000 1.401 271 E HN 0.875 nan 8.360 nan 0.000 0.450 272 N N 0.426 119.140 118.700 0.023 0.000 2.357 272 N HA -0.102 4.638 4.740 0.000 0.000 0.257 272 N C 0.591 176.115 175.510 0.024 0.000 1.250 272 N CA 1.704 54.765 53.050 0.018 0.000 0.862 272 N CB 0.482 38.974 38.487 0.009 0.000 1.066 272 N HN 0.767 nan 8.380 nan 0.000 0.468 273 G N 1.758 110.573 108.800 0.024 0.000 2.184 273 G HA2 -0.278 3.682 3.960 0.000 0.000 0.264 273 G HA3 -0.278 3.682 3.960 0.000 0.000 0.264 273 G C 0.301 175.218 174.900 0.028 0.000 0.975 273 G CA 0.453 45.567 45.100 0.023 0.000 0.642 273 G HN 1.028 nan 8.290 nan 0.000 0.536 274 A N 0.341 123.182 122.820 0.035 0.000 2.561 274 A HA 0.545 4.865 4.320 0.000 0.000 0.234 274 A C 1.086 178.691 177.584 0.035 0.000 1.055 274 A CA 1.101 53.160 52.037 0.037 0.000 0.756 274 A CB 0.163 19.191 19.000 0.045 0.000 0.986 274 A HN 1.993 nan 8.150 nan 0.000 0.505 275 S N 1.152 116.870 115.700 0.030 0.000 2.537 275 S HA 0.587 5.057 4.470 0.000 0.000 0.275 275 S C -0.042 174.576 174.600 0.030 0.000 1.272 275 S CA -0.019 58.199 58.200 0.030 0.000 1.050 275 S CB 0.868 64.081 63.200 0.023 0.000 0.961 275 S HN 1.924 nan 8.310 nan 0.000 0.496 276 V N -0.090 119.844 119.914 0.033 0.000 3.040 276 V HA 0.656 4.776 4.120 0.000 0.000 0.312 276 V C -0.518 175.591 176.094 0.025 0.000 1.115 276 V CA -1.303 61.013 62.300 0.026 0.000 0.998 276 V CB 1.682 33.519 31.823 0.024 0.000 1.042 276 V HN 1.019 nan 8.190 nan 0.000 0.433 277 K N 2.562 122.972 120.400 0.017 0.000 2.312 277 K HA 0.673 4.994 4.320 0.000 0.000 0.287 277 K C 0.407 177.015 176.600 0.013 0.000 1.062 277 K CA 0.086 56.382 56.287 0.015 0.000 0.934 277 K CB 0.965 33.472 32.500 0.011 0.000 1.027 277 K HN 1.300 nan 8.250 nan 0.000 0.478 278 A N 3.582 126.415 122.820 0.022 0.000 2.587 278 A HA 0.379 4.699 4.320 0.000 0.000 0.235 278 A C 0.784 178.371 177.584 0.006 0.000 1.044 278 A CA 1.073 53.122 52.037 0.020 0.000 0.754 278 A CB -0.511 18.512 19.000 0.037 0.000 0.968 278 A HN 1.095 nan 8.150 nan 0.000 0.509 279 G N 1.354 110.150 108.800 -0.007 0.000 2.255 279 G HA2 0.080 4.040 3.960 0.000 0.000 0.216 279 G HA3 0.080 4.040 3.960 0.000 0.000 0.216 279 G C -0.866 174.022 174.900 -0.021 0.000 1.307 279 G CA -0.398 44.697 45.100 -0.009 0.000 1.162 279 G HN 0.807 nan 8.290 nan 0.000 0.494 280 E N 0.597 120.790 120.200 -0.012 0.000 2.166 280 E HA 0.411 4.761 4.350 0.000 0.000 0.279 280 E C -0.169 176.426 176.600 -0.008 0.000 1.095 280 E CA -0.050 56.343 56.400 -0.010 0.000 0.888 280 E CB 1.594 31.294 29.700 -0.000 0.000 1.041 280 E HN 0.442 nan 8.360 nan 0.000 0.414 281 V N 6.337 126.242 119.914 -0.014 0.000 2.370 281 V HA 0.225 4.345 4.120 0.000 0.000 0.279 281 V C -2.181 173.922 176.094 0.015 0.000 1.029 281 V CA -2.054 60.242 62.300 -0.006 0.000 0.870 281 V CB 1.436 33.245 31.823 -0.023 0.000 0.984 281 V HN 0.449 nan 8.190 nan 0.000 0.451 282 P HA 0.435 nan 4.420 nan 0.000 0.282 282 P C -0.921 176.400 177.300 0.034 0.000 1.262 282 P CA -0.099 63.018 63.100 0.029 0.000 0.773 282 P CB 0.692 32.400 31.700 0.014 0.000 0.879 283 L N 4.336 125.602 121.223 0.071 0.000 2.341 283 L HA 0.750 5.090 4.340 0.000 0.000 0.267 283 L C 0.614 177.445 176.870 -0.065 0.000 1.009 283 L CA -0.869 54.016 54.840 0.075 0.000 0.819 283 L CB 2.190 44.394 42.059 0.242 0.000 1.323 283 L HN 0.419 nan 8.230 nan 0.000 0.425 284 R N 0.514 120.788 120.500 -0.376 0.000 2.710 284 R HA 0.932 5.272 4.340 0.000 0.000 0.270 284 R C -0.801 174.769 176.300 -1.216 0.000 1.021 284 R CA -0.795 54.789 56.100 -0.861 0.000 0.889 284 R CB 2.046 32.089 30.300 -0.429 0.000 1.243 284 R HN 0.718 nan 8.270 nan 0.000 0.464 285 G N 0.786 108.559 108.800 -1.712 0.000 2.450 285 G HA2 0.479 4.439 3.960 0.000 0.000 0.273 285 G HA3 0.479 4.439 3.960 0.000 0.000 0.273 285 G C -1.419 173.026 174.900 -0.758 0.000 1.221 285 G CA -0.531 43.995 45.100 -0.956 0.000 0.900 285 G HN 0.836 nan 8.290 nan 0.000 0.483 286 I N -2.760 117.744 120.570 -0.110 0.000 3.042 286 I HA 0.959 5.129 4.170 0.000 0.000 0.310 286 I C -0.355 176.003 176.117 0.402 0.000 1.117 286 I CA -1.417 59.934 61.300 0.086 0.000 1.003 286 I CB 2.193 40.032 38.000 -0.268 0.000 1.228 286 I HN 1.231 nan 8.210 nan 0.000 0.443 287 A N 2.877 125.926 122.820 0.382 0.000 2.572 287 A HA 0.942 5.262 4.320 0.000 0.000 0.295 287 A C -1.267 176.575 177.584 0.429 0.000 1.072 287 A CA -0.523 51.688 52.037 0.290 0.000 0.691 287 A CB 1.711 20.828 19.000 0.196 0.000 1.291 287 A HN 1.181 nan 8.150 nan 0.000 0.404 288 F N -0.219 119.843 119.950 0.187 0.000 2.773 288 F HA 0.849 5.376 4.527 0.000 0.000 0.314 288 F C -1.062 174.841 175.800 0.173 0.000 1.160 288 F CA -0.409 57.727 58.000 0.227 0.000 0.920 288 F CB 1.170 40.375 39.000 0.342 0.000 1.323 288 F HN 0.780 nan 8.300 nan 0.000 0.457 289 D N -0.386 120.280 120.400 0.445 0.000 3.057 289 D HA 0.308 4.948 4.640 0.000 0.000 0.328 289 D C 0.312 176.968 176.300 0.594 0.000 1.317 289 D CA -0.087 54.130 54.000 0.362 0.000 0.973 289 D CB 0.847 41.792 40.800 0.242 0.000 1.424 289 D HN 0.918 nan 8.370 nan 0.000 0.569 290 G N -1.899 107.175 108.800 0.457 0.000 3.124 290 G HA2 0.411 4.371 3.960 0.000 0.000 0.212 290 G HA3 0.411 4.371 3.960 0.000 0.000 0.212 290 G C 1.045 175.996 174.900 0.086 0.000 1.181 290 G CA 0.398 45.692 45.100 0.323 0.000 0.803 290 G HN 1.348 nan 8.290 nan 0.000 0.529 291 G N -1.178 107.606 108.800 -0.028 0.000 2.143 291 G HA2 -0.253 3.707 3.960 0.000 0.000 0.175 291 G HA3 -0.253 3.707 3.960 0.000 0.000 0.175 291 G C 0.604 175.154 174.900 -0.583 0.000 1.004 291 G CA 0.227 45.012 45.100 -0.524 0.000 0.671 291 G HN 0.373 nan 8.290 nan 0.000 0.512 292 Y N 0.656 120.922 120.300 -0.056 0.000 2.517 292 Y HA 0.423 4.974 4.550 0.000 0.000 0.281 292 Y C 1.829 177.704 175.900 -0.041 0.000 1.125 292 Y CA 1.000 59.073 58.100 -0.045 0.000 1.283 292 Y CB 0.579 39.031 38.460 -0.014 0.000 1.042 292 Y HN 1.217 nan 8.280 nan 0.000 0.547 293 G N 0.924 109.770 108.800 0.076 0.000 3.225 293 G HA2 -0.127 3.833 3.960 0.000 0.000 0.686 293 G HA3 -0.127 3.833 3.960 0.000 0.000 0.686 293 G C -0.943 174.006 174.900 0.083 0.000 1.105 293 G CA -1.175 43.960 45.100 0.059 0.000 0.831 293 G HN -0.029 nan 8.290 nan 0.000 0.578 294 I N 2.881 123.503 120.570 0.086 0.000 2.517 294 I HA 0.171 4.341 4.170 0.000 0.000 0.285 294 I C 1.721 177.861 176.117 0.039 0.000 1.106 294 I CA 0.392 61.732 61.300 0.067 0.000 1.402 294 I CB 0.373 38.428 38.000 0.092 0.000 1.399 294 I HN 0.586 nan 8.210 nan 0.000 0.535 295 T N 5.702 120.262 114.554 0.009 0.000 2.976 295 T HA 0.015 4.365 4.350 0.000 0.000 0.257 295 T C 0.552 175.240 174.700 -0.020 0.000 1.051 295 T CA 0.670 62.767 62.100 -0.005 0.000 1.141 295 T CB 0.207 69.063 68.868 -0.021 0.000 0.881 295 T HN 0.773 nan 8.240 nan 0.000 0.461 296 Q N -0.763 119.008 119.800 -0.048 0.000 2.578 296 Q HA 0.612 4.952 4.340 0.000 0.000 0.284 296 Q C -2.155 173.762 176.000 -0.139 0.000 0.960 296 Q CA -0.981 54.776 55.803 -0.077 0.000 0.809 296 Q CB 1.536 30.221 28.738 -0.088 0.000 1.462 296 Q HN -0.035 nan 8.270 nan 0.000 0.392 297 V N 1.683 121.483 119.914 -0.189 0.000 2.482 297 V HA 0.655 4.776 4.120 0.000 0.000 0.295 297 V C -0.814 175.081 176.094 -0.332 0.000 1.026 297 V CA -0.534 61.554 62.300 -0.352 0.000 0.856 297 V CB 1.787 33.242 31.823 -0.614 0.000 1.001 297 V HN 0.844 nan 8.190 nan 0.000 0.424 298 S N 3.437 118.958 115.700 -0.298 0.000 2.565 298 S HA 0.802 5.272 4.470 0.000 0.000 0.290 298 S C -0.367 174.275 174.600 0.069 0.000 1.150 298 S CA -0.586 57.545 58.200 -0.115 0.000 1.058 298 S CB 2.004 65.085 63.200 -0.199 0.000 1.032 298 S HN 0.473 nan 8.310 nan 0.000 0.510 299 V N 1.703 121.725 119.914 0.179 0.000 2.735 299 V HA 0.755 4.875 4.120 0.000 0.000 0.310 299 V C -0.251 175.861 176.094 0.029 0.000 1.061 299 V CA -0.602 61.747 62.300 0.082 0.000 0.913 299 V CB 2.154 33.925 31.823 -0.086 0.000 1.005 299 V HN 0.820 nan 8.190 nan 0.000 0.428 300 S N 1.917 117.478 115.700 -0.231 0.000 2.536 300 S HA 0.781 5.251 4.470 0.000 0.000 0.287 300 S C 0.246 174.673 174.600 -0.289 0.000 1.101 300 S CA 0.283 58.174 58.200 -0.515 0.000 0.950 300 S CB 1.992 64.426 63.200 -1.276 0.000 1.056 300 S HN 1.119 nan 8.310 nan 0.000 0.481 301 A N 2.519 125.199 122.820 -0.235 0.000 2.508 301 A HA 0.345 4.665 4.320 0.000 0.000 0.257 301 A C 0.029 177.580 177.584 -0.056 0.000 1.226 301 A CA 0.100 52.057 52.037 -0.133 0.000 0.947 301 A CB -0.027 18.872 19.000 -0.169 0.000 1.079 301 A HN 0.795 nan 8.150 nan 0.000 0.531 302 D N -2.016 118.297 120.400 -0.146 0.000 2.895 302 D HA 0.445 5.085 4.640 0.000 0.000 0.350 302 D C 0.408 176.612 176.300 -0.159 0.000 1.389 302 D CA 0.018 53.958 54.000 -0.100 0.000 0.812 302 D CB -0.295 40.455 40.800 -0.084 0.000 1.164 302 D HN 0.796 nan 8.370 nan 0.000 0.455 303 A N 0.040 122.756 122.820 -0.174 0.000 2.783 303 A HA 0.131 4.451 4.320 0.000 0.000 0.292 303 A C 1.712 179.164 177.584 -0.221 0.000 1.495 303 A CA 1.245 53.184 52.037 -0.163 0.000 0.787 303 A CB -2.056 16.892 19.000 -0.087 0.000 1.017 303 A HN 1.728 nan 8.150 nan 0.000 0.516 304 G N -1.814 106.707 108.800 -0.464 0.000 2.143 304 G HA2 -0.330 3.630 3.960 0.000 0.000 0.249 304 G HA3 -0.330 3.630 3.960 0.000 0.000 0.249 304 G C 0.775 175.487 174.900 -0.314 0.000 0.981 304 G CA 1.260 46.010 45.100 -0.583 0.000 0.665 304 G HN 0.904 nan 8.290 nan 0.000 0.528 305 K N 0.082 120.321 120.400 -0.268 0.000 2.097 305 K HA 0.079 4.399 4.320 0.000 0.000 0.205 305 K C 1.387 177.900 176.600 -0.144 0.000 1.050 305 K CA 1.534 57.739 56.287 -0.137 0.000 0.938 305 K CB -0.113 32.327 32.500 -0.101 0.000 0.718 305 K HN 0.839 nan 8.250 nan 0.000 0.442 306 S N -1.164 114.347 115.700 -0.316 0.000 2.541 306 S HA 0.496 4.966 4.470 0.000 0.000 0.271 306 S C -1.598 172.730 174.600 -0.454 0.000 1.133 306 S CA -1.123 56.950 58.200 -0.212 0.000 0.876 306 S CB 0.940 64.083 63.200 -0.095 0.000 1.105 306 S HN 0.206 nan 8.310 nan 0.000 0.470 307 W N 0.640 121.915 121.300 -0.041 0.000 2.761 307 W HA 0.647 5.307 4.660 0.000 0.000 0.340 307 W C -0.435 176.052 176.519 -0.054 0.000 1.072 307 W CA -0.465 56.846 57.345 -0.058 0.000 1.215 307 W CB 2.324 31.740 29.460 -0.072 0.000 1.420 307 W HN 0.654 nan 8.180 nan 0.000 0.519 308 T N 1.979 116.629 114.554 0.161 0.000 2.829 308 T HA 0.183 4.533 4.350 0.000 0.000 0.280 308 T C -0.539 174.203 174.700 0.070 0.000 0.999 308 T CA -0.771 61.379 62.100 0.083 0.000 0.983 308 T CB 0.971 69.862 68.868 0.039 0.000 0.968 308 T HN 0.245 nan 8.240 nan 0.000 0.446 309 N N 1.919 120.642 118.700 0.039 0.000 2.452 309 N HA 0.401 5.142 4.740 0.000 0.000 0.266 309 N C -0.058 175.458 175.510 0.010 0.000 1.175 309 N CA -0.165 52.887 53.050 0.005 0.000 0.945 309 N CB 0.442 38.932 38.487 0.005 0.000 1.063 309 N HN 0.795 nan 8.380 nan 0.000 0.472 310 A N 2.829 125.632 122.820 -0.027 0.000 2.351 310 A HA 0.348 4.668 4.320 0.000 0.000 0.257 310 A C 0.082 177.721 177.584 0.093 0.000 1.087 310 A CA -0.354 51.714 52.037 0.051 0.000 0.798 310 A CB 0.176 19.162 19.000 -0.024 0.000 1.033 310 A HN 0.658 nan 8.150 nan 0.000 0.488 311 T N 2.813 117.459 114.554 0.153 0.000 2.780 311 T HA 0.414 4.764 4.350 0.000 0.000 0.294 311 T C 0.110 174.918 174.700 0.180 0.000 0.949 311 T CA 0.022 62.200 62.100 0.132 0.000 1.074 311 T CB 0.035 68.969 68.868 0.111 0.000 0.910 311 T HN 0.398 nan 8.240 nan 0.000 0.501 312 L N 3.545 124.854 121.223 0.144 0.000 2.331 312 L HA 0.286 4.626 4.340 0.000 0.000 0.278 312 L C 0.605 177.557 176.870 0.135 0.000 1.106 312 L CA -0.907 54.034 54.840 0.169 0.000 0.824 312 L CB 0.434 42.570 42.059 0.128 0.000 1.142 312 L HN 0.539 nan 8.230 nan 0.000 0.443 313 D N 3.546 124.031 120.400 0.142 0.000 2.368 313 D HA 0.154 4.794 4.640 0.000 0.000 0.240 313 D C -2.094 174.260 176.300 0.090 0.000 1.169 313 D CA -0.994 53.065 54.000 0.098 0.000 0.906 313 D CB 0.298 41.149 40.800 0.084 0.000 1.187 313 D HN 0.252 nan 8.370 nan 0.000 0.435 314 P HA 0.151 nan 4.420 nan 0.000 0.266 314 P C -0.009 177.335 177.300 0.074 0.000 1.195 314 P CA -0.037 63.100 63.100 0.063 0.000 0.768 314 P CB 0.497 32.226 31.700 0.050 0.000 0.838 315 G N 1.493 110.337 108.800 0.073 0.000 2.451 315 G HA2 0.403 4.363 3.960 0.000 0.000 0.303 315 G HA3 0.403 4.363 3.960 0.000 0.000 0.303 315 G C 0.287 175.233 174.900 0.076 0.000 1.166 315 G CA -0.660 44.491 45.100 0.085 0.000 0.884 315 G HN 0.471 nan 8.290 nan 0.000 0.514 316 L N 0.694 121.971 121.223 0.089 0.000 2.693 316 L HA 0.410 4.751 4.340 0.000 0.000 0.235 316 L C 1.073 177.992 176.870 0.082 0.000 1.127 316 L CA 0.462 55.349 54.840 0.078 0.000 0.914 316 L CB -0.215 41.892 42.059 0.080 0.000 1.193 316 L HN 0.884 nan 8.230 nan 0.000 0.502 317 G N -0.151 108.699 108.800 0.082 0.000 2.348 317 G HA2 -0.091 3.869 3.960 0.000 0.000 0.606 317 G HA3 -0.091 3.869 3.960 0.000 0.000 0.606 317 G C -0.168 174.768 174.900 0.060 0.000 1.466 317 G CA -0.765 44.380 45.100 0.075 0.000 0.950 317 G HN -0.075 nan 8.290 nan 0.000 0.657 318 K N -0.314 120.062 120.400 -0.040 0.000 2.362 318 K HA -0.021 4.299 4.320 0.000 0.000 0.200 318 K C 1.213 177.711 176.600 -0.171 0.000 1.046 318 K CA 1.342 57.541 56.287 -0.146 0.000 0.952 318 K CB -0.015 32.305 32.500 -0.300 0.000 0.753 318 K HN 0.545 nan 8.250 nan 0.000 0.466 319 Y N 0.134 120.509 120.300 0.125 0.000 2.482 319 Y HA 0.105 4.655 4.550 0.000 0.000 0.270 319 Y C 1.273 177.290 175.900 0.195 0.000 1.152 319 Y CA -0.229 57.978 58.100 0.177 0.000 1.292 319 Y CB 0.316 38.867 38.460 0.152 0.000 1.070 319 Y HN -0.144 nan 8.280 nan 0.000 0.528 320 S N -0.204 115.659 115.700 0.271 0.000 2.632 320 S HA 0.259 4.730 4.470 0.000 0.000 0.267 320 S C -0.185 174.579 174.600 0.274 0.000 1.276 320 S CA -0.790 57.522 58.200 0.186 0.000 0.998 320 S CB 0.147 63.441 63.200 0.156 0.000 0.953 320 S HN 0.048 nan 8.310 nan 0.000 0.547 321 F N 2.162 122.206 119.950 0.156 0.000 2.635 321 F HA 0.212 4.739 4.527 0.000 0.000 0.379 321 F C 1.045 176.959 175.800 0.191 0.000 1.094 321 F CA 0.267 58.380 58.000 0.189 0.000 1.300 321 F CB -0.052 39.027 39.000 0.132 0.000 1.035 321 F HN 0.493 nan 8.300 nan 0.000 0.581 322 R N 1.887 122.644 120.500 0.428 0.000 2.265 322 R HA 0.546 4.886 4.340 0.000 0.000 0.328 322 R C -0.003 176.465 176.300 0.279 0.000 0.969 322 R CA -0.352 55.927 56.100 0.299 0.000 0.832 322 R CB 0.856 31.314 30.300 0.263 0.000 1.139 322 R HN 0.749 nan 8.270 nan 0.000 0.457 323 G N 3.975 112.891 108.800 0.194 0.000 2.527 323 G HA2 0.349 4.309 3.960 0.000 0.000 0.248 323 G HA3 0.349 4.309 3.960 0.000 0.000 0.248 323 G C -0.936 174.073 174.900 0.182 0.000 1.231 323 G CA -0.504 44.649 45.100 0.088 0.000 0.838 323 G HN 0.683 nan 8.290 nan 0.000 0.570 324 W N -0.070 121.266 121.300 0.059 0.000 3.118 324 W HA 0.742 5.402 4.660 0.000 0.000 0.328 324 W C -1.369 175.176 176.519 0.043 0.000 1.239 324 W CA -1.171 56.204 57.345 0.049 0.000 1.176 324 W CB 1.261 30.748 29.460 0.047 0.000 1.433 324 W HN 0.405 nan 8.180 nan 0.000 0.562 325 K N 1.411 122.050 120.400 0.399 0.000 2.469 325 K HA 0.778 5.098 4.320 0.000 0.000 0.254 325 K C -1.125 175.713 176.600 0.396 0.000 0.939 325 K CA -0.710 55.728 56.287 0.251 0.000 0.812 325 K CB 2.729 35.284 32.500 0.091 0.000 1.301 325 K HN 0.631 nan 8.250 nan 0.000 0.433 326 A N 1.312 124.345 122.820 0.354 0.000 2.549 326 A HA 0.676 4.996 4.320 0.000 0.000 0.297 326 A C -1.496 176.184 177.584 0.160 0.000 1.061 326 A CA -0.685 51.505 52.037 0.254 0.000 0.690 326 A CB 1.654 20.822 19.000 0.280 0.000 1.287 326 A HN 0.318 nan 8.150 nan 0.000 0.402 327 V N 2.115 122.089 119.914 0.099 0.000 2.444 327 V HA 0.533 4.653 4.120 0.000 0.000 0.294 327 V C -1.032 175.084 176.094 0.037 0.000 1.022 327 V CA -0.333 62.003 62.300 0.060 0.000 0.850 327 V CB 1.089 32.938 31.823 0.042 0.000 0.992 327 V HN 0.707 nan 8.190 nan 0.000 0.426 328 L N 8.001 129.234 121.223 0.017 0.000 2.341 328 L HA 0.636 4.976 4.340 0.000 0.000 0.278 328 L C -2.368 174.474 176.870 -0.047 0.000 1.005 328 L CA -1.749 53.080 54.840 -0.018 0.000 0.818 328 L CB 2.469 44.507 42.059 -0.035 0.000 1.259 328 L HN 0.399 nan 8.230 nan 0.000 0.418 329 P HA 0.209 nan 4.420 nan 0.000 0.276 329 P C -1.031 176.198 177.300 -0.118 0.000 1.264 329 P CA -0.314 62.751 63.100 -0.059 0.000 0.769 329 P CB 0.880 32.559 31.700 -0.035 0.000 0.840 330 L N 4.318 125.451 121.223 -0.149 0.000 2.305 330 L HA 0.360 4.700 4.340 0.000 0.000 0.284 330 L C 1.069 177.887 176.870 -0.088 0.000 1.013 330 L CA -0.071 54.592 54.840 -0.296 0.000 0.819 330 L CB 1.348 43.155 42.059 -0.420 0.000 1.227 330 L HN 0.370 nan 8.230 nan 0.000 0.417 331 T N 0.302 114.878 114.554 0.037 0.000 2.860 331 T HA 0.263 4.613 4.350 0.000 0.000 0.299 331 T C 0.421 175.262 174.700 0.234 0.000 1.045 331 T CA -0.772 61.408 62.100 0.134 0.000 1.071 331 T CB 0.398 69.351 68.868 0.143 0.000 0.985 331 T HN 0.394 nan 8.240 nan 0.000 0.537 332 K N 1.258 121.730 120.400 0.121 0.000 2.485 332 K HA 0.436 4.756 4.320 0.000 0.000 0.277 332 K C 0.948 177.586 176.600 0.064 0.000 0.990 332 K CA 0.989 57.332 56.287 0.094 0.000 0.994 332 K CB -0.165 32.361 32.500 0.043 0.000 0.906 332 K HN 1.102 nan 8.250 nan 0.000 0.488 333 G N 2.164 110.980 108.800 0.027 0.000 2.373 333 G HA2 -0.143 3.817 3.960 0.000 0.000 0.634 333 G HA3 -0.143 3.817 3.960 0.000 0.000 0.634 333 G C -1.579 173.223 174.900 -0.165 0.000 1.267 333 G CA -0.989 44.058 45.100 -0.088 0.000 1.008 333 G HN 0.557 nan 8.290 nan 0.000 0.497 334 D N 0.667 120.925 120.400 -0.236 0.000 2.345 334 D HA 0.626 5.266 4.640 0.000 0.000 0.247 334 D C 0.157 176.190 176.300 -0.445 0.000 1.108 334 D CA 0.680 54.556 54.000 -0.207 0.000 0.894 334 D CB 0.684 41.409 40.800 -0.124 0.000 1.203 334 D HN 0.507 nan 8.370 nan 0.000 0.430 335 H N -0.835 118.221 119.070 -0.023 0.000 2.771 335 H HA 0.452 5.008 4.556 0.000 0.000 0.361 335 H C -0.927 174.378 175.328 -0.039 0.000 1.108 335 H CA -0.893 55.133 56.048 -0.036 0.000 1.201 335 H CB 1.378 31.119 29.762 -0.035 0.000 1.681 335 H HN -0.002 nan 8.280 nan 0.000 0.534 336 V N 4.754 124.701 119.914 0.054 0.000 2.334 336 V HA 0.173 4.293 4.120 0.000 0.000 0.267 336 V C 0.006 176.089 176.094 -0.018 0.000 1.040 336 V CA -0.449 61.854 62.300 0.005 0.000 0.866 336 V CB 0.126 31.931 31.823 -0.029 0.000 1.019 336 V HN 0.498 nan 8.190 nan 0.000 0.468 337 L N 6.314 127.536 121.223 -0.002 0.000 2.350 337 L HA 0.626 4.966 4.340 0.000 0.000 0.275 337 L C -0.058 176.793 176.870 -0.032 0.000 1.099 337 L CA -0.019 54.809 54.840 -0.019 0.000 0.808 337 L CB 1.072 43.151 42.059 0.033 0.000 1.149 337 L HN 0.518 nan 8.230 nan 0.000 0.442 338 M N 2.836 122.397 119.600 -0.066 0.000 2.531 338 M HA 0.506 4.986 4.480 0.000 0.000 0.286 338 M C -1.051 175.287 176.300 0.064 0.000 1.232 338 M CA -0.550 54.743 55.300 -0.012 0.000 0.877 338 M CB 2.628 35.206 32.600 -0.037 0.000 1.726 338 M HN 0.736 nan 8.290 nan 0.000 0.463 339 C N 0.390 119.742 119.300 0.087 0.000 2.707 339 C HA 0.943 5.403 4.460 0.000 0.000 0.313 339 C C -0.747 174.232 174.990 -0.018 0.000 1.209 339 C CA -0.833 58.197 59.018 0.018 0.000 1.635 339 C CB 2.168 29.823 27.740 -0.141 0.000 2.206 339 C HN 1.066 nan 8.230 nan 0.000 0.485 340 R N 1.622 122.040 120.500 -0.136 0.000 2.510 340 R HA 0.656 4.996 4.340 0.000 0.000 0.287 340 R C -0.815 175.292 176.300 -0.321 0.000 1.084 340 R CA -0.031 55.913 56.100 -0.259 0.000 0.934 340 R CB 1.644 31.672 30.300 -0.453 0.000 1.201 340 R HN 1.198 nan 8.270 nan 0.000 0.431 341 A N 2.132 124.790 122.820 -0.269 0.000 2.306 341 A HA 0.695 5.015 4.320 0.000 0.000 0.330 341 A C -0.428 177.039 177.584 -0.195 0.000 1.146 341 A CA -0.489 51.412 52.037 -0.226 0.000 0.827 341 A CB 1.494 20.390 19.000 -0.174 0.000 1.178 341 A HN 0.741 nan 8.150 nan 0.000 0.490 342 T N -0.490 113.971 114.554 -0.156 0.000 2.900 342 T HA 0.639 4.989 4.350 0.000 0.000 0.295 342 T C -0.558 174.100 174.700 -0.070 0.000 1.044 342 T CA -0.874 61.152 62.100 -0.124 0.000 0.995 342 T CB 1.439 70.222 68.868 -0.141 0.000 1.072 342 T HN 0.926 nan 8.240 nan 0.000 0.473 343 N N 0.903 119.575 118.700 -0.046 0.000 2.592 343 N HA 0.574 5.314 4.740 0.000 0.000 0.292 343 N C 1.155 176.660 175.510 -0.008 0.000 1.260 343 N CA -0.601 52.451 53.050 0.003 0.000 0.910 343 N CB 0.914 39.438 38.487 0.062 0.000 1.257 343 N HN 0.765 nan 8.380 nan 0.000 0.569 344 A N -0.432 122.407 122.820 0.033 0.000 2.168 344 A HA -0.097 4.223 4.320 0.000 0.000 0.215 344 A C 1.571 179.143 177.584 -0.019 0.000 1.152 344 A CA 0.917 52.966 52.037 0.019 0.000 0.716 344 A CB -0.684 18.348 19.000 0.054 0.000 0.794 344 A HN 0.765 nan 8.150 nan 0.000 0.465 345 R N -1.514 118.940 120.500 -0.076 0.000 2.388 345 R HA 0.372 4.712 4.340 0.000 0.000 0.247 345 R C 0.967 177.187 176.300 -0.134 0.000 0.931 345 R CA 0.633 56.644 56.100 -0.147 0.000 1.082 345 R CB -0.532 29.583 30.300 -0.309 0.000 1.135 345 R HN 0.612 nan 8.270 nan 0.000 0.525 346 G N 0.918 109.658 108.800 -0.101 0.000 2.143 346 G HA2 -0.303 3.657 3.960 0.000 0.000 0.249 346 G HA3 -0.303 3.657 3.960 0.000 0.000 0.249 346 G C -0.416 174.423 174.900 -0.102 0.000 0.981 346 G CA 0.154 45.197 45.100 -0.095 0.000 0.665 346 G HN 0.544 nan 8.290 nan 0.000 0.528 347 E N 0.208 120.342 120.200 -0.110 0.000 2.383 347 E HA 0.542 4.892 4.350 0.000 0.000 0.264 347 E C 0.472 177.015 176.600 -0.094 0.000 1.050 347 E CA 0.663 57.006 56.400 -0.096 0.000 0.896 347 E CB 1.328 30.976 29.700 -0.088 0.000 0.982 347 E HN 0.186 nan 8.360 nan 0.000 0.424 348 T N 0.997 115.492 114.554 -0.098 0.000 2.618 348 T HA 0.211 4.561 4.350 0.000 0.000 0.293 348 T C -1.535 173.093 174.700 -0.120 0.000 1.093 348 T CA -0.651 61.373 62.100 -0.126 0.000 1.061 348 T CB 1.356 70.132 68.868 -0.154 0.000 1.498 348 T HN 0.397 nan 8.240 nan 0.000 0.494 349 Q N 1.901 121.613 119.800 -0.146 0.000 2.312 349 Q HA 0.485 4.825 4.340 0.000 0.000 0.263 349 Q C -2.467 173.471 176.000 -0.103 0.000 0.995 349 Q CA -2.132 53.593 55.803 -0.130 0.000 0.853 349 Q CB 1.985 30.623 28.738 -0.166 0.000 1.300 349 Q HN 0.428 nan 8.270 nan 0.000 0.448 350 P HA 0.062 nan 4.420 nan 0.000 0.279 350 P C 0.182 177.465 177.300 -0.029 0.000 1.239 350 P CA -0.252 62.823 63.100 -0.042 0.000 0.789 350 P CB 0.865 32.553 31.700 -0.019 0.000 0.933 351 M N 0.302 119.898 119.600 -0.008 0.000 2.229 351 M HA -0.039 4.441 4.480 0.000 0.000 0.264 351 M C 0.969 177.278 176.300 0.016 0.000 1.063 351 M CA 1.685 56.998 55.300 0.023 0.000 1.114 351 M CB -0.824 31.806 32.600 0.050 0.000 1.387 351 M HN 0.454 nan 8.290 nan 0.000 0.420 352 Q N -0.069 119.738 119.800 0.012 0.000 2.316 352 Q HA 0.595 4.935 4.340 0.000 0.000 0.264 352 Q C -0.654 175.360 176.000 0.023 0.000 0.987 352 Q CA -0.552 55.261 55.803 0.017 0.000 0.852 352 Q CB 2.207 30.956 28.738 0.018 0.000 1.287 352 Q HN 0.256 nan 8.270 nan 0.000 0.448 353 A N 2.007 124.848 122.820 0.034 0.000 2.498 353 A HA 0.321 4.641 4.320 0.000 0.000 0.239 353 A C 0.515 178.148 177.584 0.081 0.000 1.068 353 A CA 0.016 52.085 52.037 0.053 0.000 0.766 353 A CB 0.103 19.146 19.000 0.072 0.000 1.003 353 A HN 0.760 nan 8.150 nan 0.000 0.497 354 T N -0.716 113.894 114.554 0.092 0.000 2.888 354 T HA 0.632 4.982 4.350 0.000 0.000 0.283 354 T C -0.516 174.318 174.700 0.223 0.000 1.013 354 T CA -0.516 61.665 62.100 0.134 0.000 0.938 354 T CB 0.846 69.773 68.868 0.099 0.000 1.298 354 T HN 0.948 nan 8.240 nan 0.000 0.580 355 W N 1.388 122.690 121.300 0.003 0.000 3.217 355 W HA 0.567 5.227 4.660 0.000 0.000 0.323 355 W C -1.675 174.836 176.519 -0.013 0.000 1.216 355 W CA -0.561 56.780 57.345 -0.007 0.000 1.194 355 W CB 1.535 30.987 29.460 -0.012 0.000 1.397 355 W HN 1.092 nan 8.180 nan 0.000 0.537 356 N N 3.639 121.938 118.700 -0.669 0.000 2.494 356 N HA 0.414 5.155 4.740 0.000 0.000 0.270 356 N C -2.761 171.860 175.510 -1.481 0.000 1.285 356 N CA -1.636 50.984 53.050 -0.717 0.000 0.812 356 N CB 2.163 40.457 38.487 -0.321 0.000 1.557 356 N HN 0.034 nan 8.380 nan 0.000 0.487 357 P HA -0.061 nan 4.420 nan 0.000 0.218 357 P C 1.071 177.973 177.300 -0.663 0.000 1.148 357 P CA 1.856 64.466 63.100 -0.816 0.000 0.822 357 P CB 0.107 31.636 31.700 -0.284 0.000 0.784 358 A N -1.001 121.391 122.820 -0.712 0.000 2.123 358 A HA 0.386 4.706 4.320 0.000 0.000 0.214 358 A C 1.652 178.757 177.584 -0.799 0.000 1.152 358 A CA 0.843 52.364 52.037 -0.861 0.000 0.728 358 A CB -1.259 16.842 19.000 -1.499 0.000 0.814 358 A HN 0.228 nan 8.150 nan 0.000 0.464 359 G N -1.568 106.819 108.800 -0.690 0.000 2.221 359 G HA2 -0.265 3.695 3.960 0.000 0.000 0.265 359 G HA3 -0.265 3.695 3.960 0.000 0.000 0.265 359 G C -0.188 174.596 174.900 -0.194 0.000 1.041 359 G CA 0.384 45.227 45.100 -0.428 0.000 0.807 359 G HN 0.364 nan 8.290 nan 0.000 0.502 360 Y N -0.883 119.305 120.300 -0.187 0.000 2.316 360 Y HA 0.610 5.161 4.550 0.000 0.000 0.324 360 Y C 1.777 177.601 175.900 -0.126 0.000 1.267 360 Y CA -0.812 57.195 58.100 -0.155 0.000 1.311 360 Y CB 0.797 39.151 38.460 -0.177 0.000 1.267 360 Y HN 0.318 nan 8.280 nan 0.000 0.516 361 M N -0.934 118.699 119.600 0.055 0.000 2.939 361 M HA -0.281 4.199 4.480 0.000 0.000 0.202 361 M C 0.328 176.708 176.300 0.134 0.000 0.592 361 M CA 0.591 55.951 55.300 0.099 0.000 0.749 361 M CB -0.916 31.737 32.600 0.088 0.000 2.692 361 M HN 0.742 nan 8.290 nan 0.000 0.382 362 R N 3.095 123.661 120.500 0.110 0.000 2.523 362 R HA -0.019 4.321 4.340 0.000 0.000 0.281 362 R C 0.874 177.214 176.300 0.067 0.000 0.969 362 R CA 1.761 57.914 56.100 0.088 0.000 1.093 362 R CB 0.314 30.678 30.300 0.107 0.000 0.917 362 R HN 0.519 nan 8.270 nan 0.000 0.408 363 N N 3.299 122.003 118.700 0.007 0.000 2.261 363 N HA -0.057 4.683 4.740 0.000 0.000 0.241 363 N C -0.624 174.817 175.510 -0.115 0.000 1.374 363 N CA -0.367 52.637 53.050 -0.077 0.000 0.802 363 N CB -0.012 38.435 38.487 -0.067 0.000 1.339 363 N HN 0.255 nan 8.380 nan 0.000 0.498 364 V N 1.388 121.255 119.914 -0.079 0.000 2.928 364 V HA 0.053 4.173 4.120 0.000 0.000 0.307 364 V C 0.599 176.613 176.094 -0.133 0.000 1.105 364 V CA -0.107 62.146 62.300 -0.078 0.000 1.223 364 V CB 0.876 32.675 31.823 -0.039 0.000 0.930 364 V HN 0.098 nan 8.190 nan 0.000 0.499 365 V N 7.019 126.875 119.914 -0.096 0.000 2.539 365 V HA 0.030 4.150 4.120 0.000 0.000 0.300 365 V C 0.630 176.667 176.094 -0.095 0.000 1.019 365 V CA 0.186 62.436 62.300 -0.084 0.000 1.160 365 V CB 0.056 31.890 31.823 0.018 0.000 0.901 365 V HN 0.870 nan 8.190 nan 0.000 0.481 366 E N 3.694 123.809 120.200 -0.142 0.000 2.289 366 E HA 0.538 4.888 4.350 0.000 0.000 0.278 366 E C 0.060 176.620 176.600 -0.066 0.000 1.032 366 E CA -0.092 56.224 56.400 -0.140 0.000 0.854 366 E CB 1.751 31.339 29.700 -0.186 0.000 1.046 366 E HN 0.755 nan 8.360 nan 0.000 0.409 367 A N 2.745 125.523 122.820 -0.071 0.000 2.330 367 A HA 0.631 4.952 4.320 0.000 0.000 0.327 367 A C -0.447 177.114 177.584 -0.039 0.000 1.155 367 A CA -0.555 51.456 52.037 -0.042 0.000 0.803 367 A CB 1.152 20.129 19.000 -0.040 0.000 1.208 367 A HN 0.450 nan 8.150 nan 0.000 0.477 368 T N 2.179 116.726 114.554 -0.011 0.000 2.965 368 T HA 0.335 4.685 4.350 0.000 0.000 0.306 368 T C -0.252 174.458 174.700 0.016 0.000 0.991 368 T CA -0.465 61.637 62.100 0.003 0.000 1.001 368 T CB 0.801 69.688 68.868 0.032 0.000 0.984 368 T HN 0.696 nan 8.240 nan 0.000 0.446 369 R N 3.058 123.565 120.500 0.011 0.000 2.298 369 R HA 0.578 4.918 4.340 0.000 0.000 0.310 369 R C -0.144 176.177 176.300 0.034 0.000 1.068 369 R CA -0.306 55.806 56.100 0.019 0.000 0.957 369 R CB 0.332 30.636 30.300 0.006 0.000 1.003 369 R HN 0.557 nan 8.270 nan 0.000 0.454 370 V N 2.147 122.094 119.914 0.055 0.000 3.074 370 V HA 0.616 4.737 4.120 0.000 0.000 0.314 370 V C -0.343 175.796 176.094 0.074 0.000 1.117 370 V CA -1.066 61.272 62.300 0.063 0.000 1.014 370 V CB 2.151 34.016 31.823 0.070 0.000 1.057 370 V HN 0.665 nan 8.190 nan 0.000 0.438 371 I N 2.482 123.090 120.570 0.064 0.000 2.390 371 I HA 0.688 4.858 4.170 0.000 0.000 0.283 371 I C 0.470 176.633 176.117 0.076 0.000 1.016 371 I CA -0.636 60.698 61.300 0.057 0.000 1.151 371 I CB 1.433 39.451 38.000 0.029 0.000 1.293 371 I HN 0.895 nan 8.210 nan 0.000 0.458 372 A N 5.282 128.177 122.820 0.124 0.000 2.328 372 A HA 0.859 5.179 4.320 0.000 0.000 0.284 372 A C 0.069 177.696 177.584 0.072 0.000 1.160 372 A CA -0.089 52.015 52.037 0.112 0.000 0.818 372 A CB 0.647 19.756 19.000 0.183 0.000 1.087 372 A HN 0.835 nan 8.150 nan 0.000 0.504 373 A N 0.000 122.848 122.820 0.047 0.000 2.254 373 A HA 0.000 4.320 4.320 0.000 0.000 0.244 373 A CA 0.000 52.056 52.037 0.032 0.000 0.836 373 A CB 0.000 19.014 19.000 0.023 0.000 0.831 373 A HN 0.000 nan 8.150 nan 0.000 0.486