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 2r1l_1_A DATA FIRST_RESID 33 DATA SEQUENCE TGDLINTVRG PIPVSEAGFT LTHEHICGSS AGFLRAWPEF FGSRKALAEK DATA SEQUENCE AVRGLRHARA AGVQTIVDVS TFDIGRDVRL LAEVSRAADV HIVAATGLWF DATA SEQUENCE DPPLSMRMRS VEELTQFFLR EIQHGIEDTG IRAGIIXVAT TGKATPFQEL DATA SEQUENCE VLKAAARASL ATGVPVTTHT SASQRDGEQQ AAIFESEGLS PSRVCIGHSD DATA SEQUENCE DTDDLSYLTG LAARGYLVGL DRMPYSAIGL EGDASALALF GTRSWQTRAL DATA SEQUENCE LIKALIDRGY KDRILVSHDW LFGFSSYVTN IMDVMDRINP DGMAFVPLRV DATA SEQUENCE IPFLREKGVP PETLAGVTVA NPARFLSPT 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.691 174.700 -0.015 0.000 1.109 33 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 33 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 34 G N 1.266 110.055 108.800 -0.018 0.000 2.299 34 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.237 34 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.237 34 G C -0.259 174.626 174.900 -0.024 0.000 1.027 34 G CA 0.317 45.405 45.100 -0.019 0.000 0.619 34 G HN 1.089 nan 8.290 nan 0.000 0.513 35 D N 1.154 121.538 120.400 -0.027 0.000 2.389 35 D HA 0.564 5.201 4.640 -0.005 0.000 0.247 35 D C 0.714 176.990 176.300 -0.040 0.000 1.128 35 D CA 0.425 54.405 54.000 -0.033 0.000 0.884 35 D CB 0.825 41.605 40.800 -0.033 0.000 1.194 35 D HN 0.406 nan 8.370 nan 0.000 0.441 36 L N 2.704 123.900 121.223 -0.045 0.000 2.354 36 L HA 0.612 4.949 4.340 -0.005 0.000 0.269 36 L C -0.215 176.618 176.870 -0.063 0.000 1.005 36 L CA -1.158 53.650 54.840 -0.053 0.000 0.819 36 L CB 1.450 43.481 42.059 -0.047 0.000 1.311 36 L HN 0.341 nan 8.230 nan 0.000 0.423 37 I N -1.244 119.282 120.570 -0.073 0.000 2.608 37 I HA 0.487 4.654 4.170 -0.005 0.000 0.295 37 I C -0.822 175.251 176.117 -0.072 0.000 1.049 37 I CA -0.674 60.580 61.300 -0.077 0.000 1.063 37 I CB 2.005 39.957 38.000 -0.081 0.000 1.248 37 I HN 0.501 nan 8.210 nan 0.000 0.424 38 N N 3.248 121.910 118.700 -0.064 0.000 2.488 38 N HA 0.414 5.152 4.740 -0.005 0.000 0.274 38 N C -0.261 175.223 175.510 -0.043 0.000 1.111 38 N CA -0.113 52.906 53.050 -0.051 0.000 0.974 38 N CB 1.188 39.645 38.487 -0.049 0.000 1.089 38 N HN 0.852 nan 8.380 nan 0.000 0.465 39 T N -2.456 112.082 114.554 -0.027 0.000 2.927 39 T HA 0.255 4.602 4.350 -0.005 0.000 0.286 39 T C 1.239 175.944 174.700 0.009 0.000 1.040 39 T CA -0.907 61.193 62.100 0.000 0.000 1.010 39 T CB 0.932 69.819 68.868 0.032 0.000 1.177 39 T HN 0.177 nan 8.240 nan 0.000 0.546 40 V N -1.100 118.827 119.914 0.022 0.000 3.305 40 V HA 0.211 4.328 4.120 -0.005 0.000 0.269 40 V C 1.657 177.763 176.094 0.020 0.000 1.157 40 V CA 0.718 63.028 62.300 0.017 0.000 1.157 40 V CB -1.236 30.599 31.823 0.019 0.000 0.772 40 V HN 0.814 nan 8.190 nan 0.000 0.498 41 R N 0.896 121.417 120.500 0.034 0.000 2.468 41 R HA 0.537 4.874 4.340 -0.005 0.000 0.280 41 R C 0.922 177.235 176.300 0.022 0.000 0.963 41 R CA 0.494 56.613 56.100 0.031 0.000 1.083 41 R CB 0.674 31.005 30.300 0.050 0.000 1.200 41 R HN 0.726 nan 8.270 nan 0.000 0.541 42 G N 1.950 110.756 108.800 0.010 0.000 2.409 42 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.421 42 G HA3 -0.163 3.794 3.960 -0.005 0.000 0.421 42 G C -2.982 171.910 174.900 -0.013 0.000 1.259 42 G CA -1.190 43.907 45.100 -0.004 0.000 1.011 42 G HN -0.054 nan 8.290 nan 0.000 0.497 43 P HA 0.549 nan 4.420 nan 0.000 0.276 43 P C -0.123 177.150 177.300 -0.047 0.000 1.230 43 P CA 0.018 63.095 63.100 -0.038 0.000 0.776 43 P CB 0.971 32.651 31.700 -0.033 0.000 0.888 44 I N -0.238 120.283 120.570 -0.081 0.000 2.828 44 I HA 0.651 4.819 4.170 -0.005 0.000 0.302 44 I C -3.010 173.046 176.117 -0.102 0.000 1.101 44 I CA -3.697 57.534 61.300 -0.116 0.000 1.031 44 I CB 2.297 40.134 38.000 -0.273 0.000 1.231 44 I HN -0.013 nan 8.210 nan 0.000 0.427 45 P HA 0.094 nan 4.420 nan 0.000 0.268 45 P C 1.007 178.260 177.300 -0.078 0.000 1.204 45 P CA -0.275 62.788 63.100 -0.062 0.000 0.768 45 P CB 1.107 32.783 31.700 -0.040 0.000 0.842 46 V N 2.747 122.624 119.914 -0.061 0.000 2.317 46 V HA -0.291 3.826 4.120 -0.005 0.000 0.251 46 V C 2.161 178.232 176.094 -0.037 0.000 1.065 46 V CA 2.846 65.115 62.300 -0.052 0.000 1.049 46 V CB -1.378 30.423 31.823 -0.037 0.000 0.651 46 V HN 0.716 nan 8.190 nan 0.000 0.450 47 S N -0.652 115.032 115.700 -0.027 0.000 2.507 47 S HA -0.129 4.339 4.470 -0.005 0.000 0.235 47 S C 1.496 176.094 174.600 -0.002 0.000 0.988 47 S CA 1.194 59.388 58.200 -0.010 0.000 0.944 47 S CB -0.370 62.827 63.200 -0.005 0.000 0.762 47 S HN 0.769 nan 8.310 nan 0.000 0.526 48 E N 0.718 120.905 120.200 -0.023 0.000 2.479 48 E HA 0.322 4.669 4.350 -0.005 0.000 0.193 48 E C 1.964 178.563 176.600 -0.001 0.000 1.049 48 E CA 0.319 56.718 56.400 -0.002 0.000 0.870 48 E CB -0.017 29.675 29.700 -0.013 0.000 0.944 48 E HN 0.681 nan 8.360 nan 0.000 0.492 49 A N 1.607 124.407 122.820 -0.033 0.000 1.972 49 A HA 0.024 4.341 4.320 -0.005 0.000 0.219 49 A C 1.627 179.280 177.584 0.114 0.000 1.169 49 A CA 1.321 53.365 52.037 0.012 0.000 0.635 49 A CB -0.921 18.079 19.000 0.000 0.000 0.810 49 A HN 0.355 nan 8.150 nan 0.000 0.446 50 G N -1.177 107.680 108.800 0.094 0.000 2.581 50 G HA2 -0.279 3.678 3.960 -0.005 0.000 0.291 50 G HA3 -0.279 3.678 3.960 -0.005 0.000 0.291 50 G C 0.061 175.067 174.900 0.177 0.000 1.277 50 G CA 0.185 45.363 45.100 0.130 0.000 0.959 50 G HN 1.060 nan 8.290 nan 0.000 0.554 51 F N 2.971 122.945 119.950 0.041 0.000 2.538 51 F HA 0.487 5.011 4.527 -0.005 0.000 0.382 51 F C 0.895 176.726 175.800 0.052 0.000 1.069 51 F CA 0.746 58.769 58.000 0.037 0.000 1.138 51 F CB 0.168 39.183 39.000 0.026 0.000 1.068 51 F HN 0.426 nan 8.300 nan 0.000 0.556 52 T N 7.757 122.474 114.554 0.271 0.000 2.812 52 T HA 0.470 4.817 4.350 -0.005 0.000 0.282 52 T C -0.371 174.448 174.700 0.198 0.000 0.990 52 T CA -0.620 61.615 62.100 0.224 0.000 0.960 52 T CB 1.116 70.056 68.868 0.120 0.000 0.948 52 T HN 0.349 nan 8.240 nan 0.000 0.438 53 L N 3.536 124.905 121.223 0.244 0.000 2.257 53 L HA 0.335 4.672 4.340 -0.005 0.000 0.290 53 L C 1.635 178.599 176.870 0.156 0.000 1.044 53 L CA -0.560 54.411 54.840 0.219 0.000 0.810 53 L CB 1.053 43.290 42.059 0.296 0.000 1.193 53 L HN 0.849 nan 8.230 nan 0.000 0.425 54 T N -2.232 112.396 114.554 0.123 0.000 3.081 54 T HA 0.002 4.349 4.350 -0.005 0.000 0.250 54 T C 0.446 175.223 174.700 0.128 0.000 1.100 54 T CA 0.277 62.447 62.100 0.116 0.000 1.038 54 T CB -0.243 68.677 68.868 0.087 0.000 0.962 54 T HN 0.572 nan 8.240 nan 0.000 0.516 55 H N 0.842 119.933 119.070 0.034 0.000 3.036 55 H HA 0.489 5.043 4.556 -0.005 0.000 0.295 55 H C -1.060 174.249 175.328 -0.032 0.000 1.124 55 H CA -0.547 55.494 56.048 -0.011 0.000 1.507 55 H CB 0.562 30.339 29.762 0.024 0.000 1.591 55 H HN 0.046 nan 8.280 nan 0.000 0.510 56 E N 2.679 122.817 120.200 -0.104 0.000 2.458 56 E HA 0.325 4.672 4.350 -0.005 0.000 0.278 56 E C -1.024 175.247 176.600 -0.549 0.000 1.004 56 E CA -0.919 55.418 56.400 -0.106 0.000 0.823 56 E CB 2.127 31.851 29.700 0.041 0.000 1.396 56 E HN 0.604 nan 8.360 nan 0.000 0.463 57 H N 0.699 119.724 119.070 -0.075 0.000 2.865 57 H HA 0.305 4.858 4.556 -0.005 0.000 0.362 57 H C 0.996 176.248 175.328 -0.127 0.000 1.114 57 H CA -0.556 55.402 56.048 -0.151 0.000 1.208 57 H CB 1.800 31.399 29.762 -0.271 0.000 1.727 57 H HN 0.288 nan 8.280 nan 0.000 0.534 58 I N 0.532 121.141 120.570 0.065 0.000 2.233 58 I HA -0.114 4.054 4.170 -0.005 0.000 0.243 58 I C 1.217 177.373 176.117 0.066 0.000 1.093 58 I CA 1.187 62.587 61.300 0.167 0.000 1.380 58 I CB -0.087 37.996 38.000 0.138 0.000 1.067 58 I HN 0.342 nan 8.210 nan 0.000 0.413 59 C N 0.805 120.082 119.300 -0.039 0.000 2.642 59 C HA 0.718 5.176 4.460 -0.005 0.000 0.344 59 C C 0.310 175.181 174.990 -0.199 0.000 1.110 59 C CA -0.613 58.325 59.018 -0.134 0.000 1.298 59 C CB 0.539 28.144 27.740 -0.226 0.000 1.827 59 C HN 0.513 nan 8.230 nan 0.000 0.467 60 G N 3.943 112.573 108.800 -0.284 0.000 2.404 60 G HA2 0.551 4.508 3.960 -0.005 0.000 0.316 60 G HA3 0.551 4.508 3.960 -0.005 0.000 0.316 60 G C -0.140 174.683 174.900 -0.129 0.000 1.074 60 G CA 0.259 45.096 45.100 -0.439 0.000 0.989 60 G HN 1.004 nan 8.290 nan 0.000 0.430 61 S N 1.210 116.793 115.700 -0.194 0.000 3.952 61 S HA 0.852 5.319 4.470 -0.005 0.000 0.293 61 S C -0.183 174.302 174.600 -0.193 0.000 1.090 61 S CA -0.359 57.769 58.200 -0.120 0.000 1.264 61 S CB 1.214 64.451 63.200 0.062 0.000 1.393 61 S HN 0.596 nan 8.310 nan 0.000 0.757 62 S N 0.248 115.872 115.700 -0.126 0.000 2.588 62 S HA 0.759 5.226 4.470 -0.005 0.000 0.275 62 S C -0.897 173.660 174.600 -0.071 0.000 1.130 62 S CA -0.249 57.887 58.200 -0.107 0.000 0.855 62 S CB 1.467 64.606 63.200 -0.100 0.000 1.116 62 S HN 1.046 nan 8.310 nan 0.000 0.472 63 A N 0.554 123.238 122.820 -0.227 0.000 2.548 63 A HA 0.495 4.813 4.320 -0.005 0.000 0.247 63 A C 1.507 179.043 177.584 -0.079 0.000 1.067 63 A CA 0.731 52.554 52.037 -0.355 0.000 0.757 63 A CB -1.267 17.137 19.000 -0.993 0.000 0.996 63 A HN 2.064 nan 8.150 nan 0.000 0.504 64 G N 1.379 110.179 108.800 0.001 0.000 2.205 64 G HA2 -0.359 3.598 3.960 -0.005 0.000 0.261 64 G HA3 -0.359 3.598 3.960 -0.005 0.000 0.261 64 G C 0.818 175.807 174.900 0.148 0.000 0.980 64 G CA 0.977 46.124 45.100 0.079 0.000 0.632 64 G HN 1.228 nan 8.290 nan 0.000 0.533 65 F N 0.726 120.705 119.950 0.048 0.000 2.113 65 F HA 0.255 4.779 4.527 -0.004 0.000 0.297 65 F C 2.415 178.337 175.800 0.203 0.000 1.103 65 F CA 2.055 60.125 58.000 0.117 0.000 1.248 65 F CB -0.237 38.807 39.000 0.072 0.000 0.999 65 F HN 0.204 nan 8.300 nan 0.000 0.475 66 L N 0.899 122.328 121.223 0.343 0.000 2.083 66 L HA -0.153 4.184 4.340 -0.005 0.000 0.209 66 L C 2.542 179.493 176.870 0.135 0.000 1.083 66 L CA 1.799 56.804 54.840 0.276 0.000 0.752 66 L CB -0.857 41.301 42.059 0.164 0.000 0.899 66 L HN 0.170 nan 8.230 nan 0.000 0.433 67 R N -0.704 119.854 120.500 0.097 0.000 2.081 67 R HA -0.124 4.213 4.340 -0.005 0.000 0.235 67 R C 2.064 178.391 176.300 0.046 0.000 1.131 67 R CA 1.435 57.575 56.100 0.068 0.000 0.960 67 R CB -0.314 30.024 30.300 0.064 0.000 0.856 67 R HN 0.486 nan 8.270 nan 0.000 0.436 68 A N -0.847 121.982 122.820 0.014 0.000 2.021 68 A HA -0.072 4.245 4.320 -0.005 0.000 0.216 68 A C 0.621 178.208 177.584 0.005 0.000 1.163 68 A CA 0.546 52.572 52.037 -0.017 0.000 0.676 68 A CB -0.041 18.935 19.000 -0.039 0.000 0.818 68 A HN 0.563 nan 8.150 nan 0.000 0.453 69 W N 0.874 121.966 121.300 -0.347 0.000 1.485 69 W HA 0.378 5.035 4.660 -0.006 0.000 0.305 69 W C -2.583 173.842 176.519 -0.157 0.000 0.879 69 W CA -2.191 54.940 57.345 -0.356 0.000 1.822 69 W CB 1.058 30.096 29.460 -0.704 0.000 1.990 69 W HN 0.147 nan 8.180 nan 0.000 0.441 70 P HA -0.150 nan 4.420 nan 0.000 0.223 70 P C 0.826 178.258 177.300 0.220 0.000 1.151 70 P CA 1.513 64.767 63.100 0.256 0.000 0.787 70 P CB 0.536 32.347 31.700 0.186 0.000 0.788 71 E N -0.594 119.705 120.200 0.165 0.000 2.265 71 E HA -0.145 4.202 4.350 -0.005 0.000 0.196 71 E C 1.614 178.145 176.600 -0.116 0.000 0.996 71 E CA 0.619 57.074 56.400 0.092 0.000 0.832 71 E CB -1.253 28.561 29.700 0.191 0.000 0.756 71 E HN 0.247 nan 8.360 nan 0.000 0.491 72 F N 0.013 119.611 119.950 -0.586 0.000 2.154 72 F HA -0.195 4.330 4.527 -0.005 0.000 0.301 72 F C 1.022 176.463 175.800 -0.597 0.000 1.087 72 F CA 1.235 58.691 58.000 -0.905 0.000 1.274 72 F CB -0.020 38.183 39.000 -1.329 0.000 1.009 72 F HN -0.023 nan 8.300 nan 0.000 0.485 73 F N 0.320 120.261 119.950 -0.014 0.000 2.664 73 F HA 0.347 4.872 4.527 -0.005 0.000 0.301 73 F C 1.683 177.455 175.800 -0.047 0.000 1.126 73 F CA 0.461 58.459 58.000 -0.002 0.000 1.373 73 F CB -0.087 38.991 39.000 0.131 0.000 1.042 73 F HN 0.212 nan 8.300 nan 0.000 0.535 74 G N 0.499 109.305 108.800 0.011 0.000 5.045 74 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.229 74 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.229 74 G C 0.340 175.283 174.900 0.073 0.000 1.440 74 G CA 0.222 45.338 45.100 0.026 0.000 0.936 74 G HN 0.836 nan 8.290 nan 0.000 0.690 75 S N -1.396 114.375 115.700 0.118 0.000 2.636 75 S HA 0.691 5.158 4.470 -0.005 0.000 0.268 75 S C 0.427 175.106 174.600 0.132 0.000 1.159 75 S CA 0.599 58.870 58.200 0.119 0.000 0.815 75 S CB 1.666 64.911 63.200 0.074 0.000 1.130 75 S HN 0.956 nan 8.310 nan 0.000 0.471 76 R N 1.036 121.600 120.500 0.107 0.000 2.075 76 R HA -0.031 4.306 4.340 -0.005 0.000 0.232 76 R C 2.173 178.494 176.300 0.036 0.000 1.126 76 R CA 1.760 57.901 56.100 0.067 0.000 0.963 76 R CB -0.474 29.859 30.300 0.054 0.000 0.858 76 R HN 0.762 nan 8.270 nan 0.000 0.435 77 K N 0.011 120.432 120.400 0.036 0.000 2.057 77 K HA -0.131 4.186 4.320 -0.005 0.000 0.207 77 K C 1.910 178.519 176.600 0.016 0.000 1.049 77 K CA 1.502 57.801 56.287 0.019 0.000 0.931 77 K CB -0.194 32.317 32.500 0.020 0.000 0.714 77 K HN 0.257 nan 8.250 nan 0.000 0.440 78 A N 1.397 124.237 122.820 0.034 0.000 1.902 78 A HA -0.154 4.163 4.320 -0.005 0.000 0.217 78 A C 2.060 179.665 177.584 0.035 0.000 1.181 78 A CA 1.422 53.480 52.037 0.035 0.000 0.623 78 A CB -0.639 18.392 19.000 0.051 0.000 0.818 78 A HN 0.413 nan 8.150 nan 0.000 0.443 79 L N -0.186 121.065 121.223 0.045 0.000 2.017 79 L HA -0.059 4.278 4.340 -0.005 0.000 0.208 79 L C 2.653 179.510 176.870 -0.023 0.000 1.073 79 L CA 2.311 57.162 54.840 0.018 0.000 0.745 79 L CB -0.919 41.105 42.059 -0.058 0.000 0.894 79 L HN 0.335 nan 8.230 nan 0.000 0.432 80 A N -0.784 122.017 122.820 -0.031 0.000 1.902 80 A HA -0.219 4.098 4.320 -0.005 0.000 0.217 80 A C 2.141 179.678 177.584 -0.078 0.000 1.181 80 A CA 1.795 53.802 52.037 -0.051 0.000 0.623 80 A CB -0.650 18.330 19.000 -0.034 0.000 0.818 80 A HN 0.627 nan 8.150 nan 0.000 0.443 81 E N -0.406 119.761 120.200 -0.056 0.000 2.031 81 E HA -0.235 4.112 4.350 -0.005 0.000 0.193 81 E C 2.111 178.646 176.600 -0.108 0.000 0.994 81 E CA 1.436 57.795 56.400 -0.067 0.000 0.800 81 E CB -0.204 29.474 29.700 -0.037 0.000 0.752 81 E HN 0.668 nan 8.360 nan 0.000 0.447 82 K N 0.893 121.241 120.400 -0.087 0.000 2.044 82 K HA -0.233 4.084 4.320 -0.005 0.000 0.210 82 K C 2.137 178.512 176.600 -0.375 0.000 1.049 82 K CA 1.515 57.734 56.287 -0.115 0.000 0.927 82 K CB -0.162 32.345 32.500 0.011 0.000 0.713 82 K HN 0.107 nan 8.250 nan 0.000 0.443 83 A N 0.483 123.043 122.820 -0.434 0.000 1.898 83 A HA -0.097 4.221 4.320 -0.005 0.000 0.216 83 A C 2.263 179.455 177.584 -0.654 0.000 1.181 83 A CA 1.633 53.145 52.037 -0.875 0.000 0.620 83 A CB -0.634 18.190 19.000 -0.294 0.000 0.819 83 A HN 0.187 nan 8.150 nan 0.000 0.442 84 V N 0.199 119.919 119.914 -0.324 0.000 2.287 84 V HA -0.302 3.815 4.120 -0.005 0.000 0.248 84 V C 2.672 178.644 176.094 -0.203 0.000 1.053 84 V CA 2.337 64.511 62.300 -0.211 0.000 1.027 84 V CB -0.852 30.896 31.823 -0.125 0.000 0.646 84 V HN 0.532 nan 8.190 nan 0.000 0.447 85 R N 0.053 120.432 120.500 -0.203 0.000 2.073 85 R HA -0.119 4.218 4.340 -0.005 0.000 0.234 85 R C 2.526 178.748 176.300 -0.130 0.000 1.134 85 R CA 1.567 57.585 56.100 -0.137 0.000 0.952 85 R CB -1.014 29.221 30.300 -0.108 0.000 0.850 85 R HN 0.589 nan 8.270 nan 0.000 0.433 86 G N 1.390 110.023 108.800 -0.279 0.000 2.476 86 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.218 86 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.218 86 G C 1.459 176.357 174.900 -0.004 0.000 1.164 86 G CA 0.669 45.693 45.100 -0.127 0.000 0.768 86 G HN 0.139 nan 8.290 nan 0.000 0.560 87 L N -0.497 120.643 121.223 -0.138 0.000 2.141 87 L HA 0.014 4.351 4.340 -0.005 0.000 0.209 87 L C 3.146 180.000 176.870 -0.027 0.000 1.094 87 L CA 0.715 55.545 54.840 -0.017 0.000 0.763 87 L CB -0.301 41.733 42.059 -0.042 0.000 0.908 87 L HN 0.154 nan 8.230 nan 0.000 0.437 88 R N -1.124 119.350 120.500 -0.042 0.000 2.096 88 R HA -0.203 4.134 4.340 -0.005 0.000 0.235 88 R C 2.334 178.642 176.300 0.013 0.000 1.127 88 R CA 1.321 57.406 56.100 -0.025 0.000 0.968 88 R CB -0.382 29.900 30.300 -0.030 0.000 0.861 88 R HN 0.323 nan 8.270 nan 0.000 0.440 89 H N 0.656 119.688 119.070 -0.062 0.000 2.321 89 H HA -0.020 4.533 4.556 -0.005 0.000 0.300 89 H C 1.823 177.113 175.328 -0.064 0.000 1.087 89 H CA 1.897 57.912 56.048 -0.055 0.000 1.319 89 H CB -0.265 29.472 29.762 -0.040 0.000 1.379 89 H HN 0.219 nan 8.280 nan 0.000 0.501 90 A N 0.863 123.592 122.820 -0.152 0.000 1.908 90 A HA -0.206 4.111 4.320 -0.005 0.000 0.218 90 A C 2.510 179.976 177.584 -0.198 0.000 1.181 90 A CA 1.781 53.698 52.037 -0.200 0.000 0.627 90 A CB -0.725 18.236 19.000 -0.065 0.000 0.818 90 A HN 0.496 nan 8.150 nan 0.000 0.445 91 R N -0.499 119.926 120.500 -0.124 0.000 2.083 91 R HA -0.137 4.200 4.340 -0.005 0.000 0.237 91 R C 2.326 178.547 176.300 -0.132 0.000 1.137 91 R CA 1.499 57.530 56.100 -0.116 0.000 0.951 91 R CB -0.424 29.828 30.300 -0.079 0.000 0.851 91 R HN 0.458 nan 8.270 nan 0.000 0.434 92 A N 0.447 123.197 122.820 -0.118 0.000 1.972 92 A HA -0.084 4.233 4.320 -0.005 0.000 0.219 92 A C 2.153 179.647 177.584 -0.150 0.000 1.169 92 A CA 1.621 53.598 52.037 -0.100 0.000 0.635 92 A CB -0.528 18.446 19.000 -0.043 0.000 0.810 92 A HN 0.521 nan 8.150 nan 0.000 0.446 93 A N -2.073 120.603 122.820 -0.241 0.000 2.235 93 A HA 0.400 4.717 4.320 -0.005 0.000 0.208 93 A C 1.728 179.114 177.584 -0.331 0.000 1.172 93 A CA 1.324 53.191 52.037 -0.284 0.000 0.786 93 A CB -0.731 18.048 19.000 -0.369 0.000 0.804 93 A HN 1.823 nan 8.150 nan 0.000 0.479 94 G N -2.192 106.423 108.800 -0.308 0.000 2.192 94 G HA2 -0.154 3.803 3.960 -0.005 0.000 0.193 94 G HA3 -0.154 3.803 3.960 -0.005 0.000 0.193 94 G C 0.101 174.736 174.900 -0.442 0.000 0.999 94 G CA -0.067 44.839 45.100 -0.323 0.000 0.659 94 G HN 0.644 nan 8.290 nan 0.000 0.503 95 V N 1.262 120.908 119.914 -0.447 0.000 2.508 95 V HA 0.317 4.435 4.120 -0.005 0.000 0.281 95 V C 1.267 177.326 176.094 -0.057 0.000 1.041 95 V CA 0.986 63.106 62.300 -0.299 0.000 1.016 95 V CB 1.428 33.143 31.823 -0.181 0.000 0.984 95 V HN 0.500 nan 8.190 nan 0.000 0.478 96 Q N 2.057 121.908 119.800 0.085 0.000 2.378 96 Q HA 0.195 4.532 4.340 -0.005 0.000 0.229 96 Q C 0.099 176.195 176.000 0.160 0.000 0.882 96 Q CA 0.430 56.293 55.803 0.100 0.000 0.936 96 Q CB 1.004 29.835 28.738 0.155 0.000 1.092 96 Q HN 0.802 nan 8.270 nan 0.000 0.535 97 T N 1.106 115.779 114.554 0.199 0.000 2.952 97 T HA 0.561 4.908 4.350 -0.005 0.000 0.305 97 T C -0.914 173.890 174.700 0.173 0.000 1.064 97 T CA -0.657 61.568 62.100 0.208 0.000 1.008 97 T CB 1.658 70.648 68.868 0.202 0.000 1.078 97 T HN 0.210 nan 8.240 nan 0.000 0.459 98 I N -0.544 120.111 120.570 0.142 0.000 2.693 98 I HA 0.884 5.051 4.170 -0.005 0.000 0.303 98 I C -1.046 175.120 176.117 0.083 0.000 1.025 98 I CA -1.273 60.102 61.300 0.125 0.000 1.086 98 I CB 1.816 39.891 38.000 0.124 0.000 1.268 98 I HN 0.277 nan 8.210 nan 0.000 0.440 99 V N 3.812 123.760 119.914 0.058 0.000 2.333 99 V HA 0.221 4.338 4.120 -0.005 0.000 0.274 99 V C -0.284 175.766 176.094 -0.074 0.000 1.028 99 V CA -0.265 62.038 62.300 0.005 0.000 0.851 99 V CB 0.806 32.643 31.823 0.024 0.000 1.000 99 V HN 0.731 nan 8.190 nan 0.000 0.456 100 D N 4.505 124.854 120.400 -0.085 0.000 2.352 100 D HA 0.115 4.752 4.640 -0.005 0.000 0.245 100 D C 0.715 176.884 176.300 -0.218 0.000 1.224 100 D CA -0.220 53.683 54.000 -0.162 0.000 0.879 100 D CB 1.822 42.578 40.800 -0.073 0.000 1.057 100 D HN 0.462 nan 8.370 nan 0.000 0.491 101 V N 1.622 121.288 119.914 -0.414 0.000 3.252 101 V HA 0.260 4.377 4.120 -0.005 0.000 0.350 101 V C 0.393 176.362 176.094 -0.209 0.000 1.329 101 V CA -0.641 61.451 62.300 -0.346 0.000 1.258 101 V CB -0.732 30.770 31.823 -0.534 0.000 1.208 101 V HN 0.277 nan 8.190 nan 0.000 0.462 102 S N 2.713 118.347 115.700 -0.110 0.000 2.510 102 S HA 0.423 4.891 4.470 -0.005 0.000 0.279 102 S C 0.857 175.431 174.600 -0.043 0.000 1.284 102 S CA 0.223 58.402 58.200 -0.036 0.000 1.059 102 S CB 0.802 63.999 63.200 -0.006 0.000 0.901 102 S HN 0.886 nan 8.310 nan 0.000 0.491 103 T N 0.594 115.128 114.554 -0.034 0.000 2.849 103 T HA 0.402 4.749 4.350 -0.005 0.000 0.276 103 T C 0.991 175.785 174.700 0.157 0.000 0.971 103 T CA -0.813 61.342 62.100 0.092 0.000 0.949 103 T CB 0.134 69.103 68.868 0.168 0.000 1.093 103 T HN 0.359 nan 8.240 nan 0.000 0.545 104 F N 2.287 122.338 119.950 0.169 0.000 2.063 104 F HA -0.280 4.243 4.527 -0.005 0.000 0.297 104 F C 2.013 177.891 175.800 0.130 0.000 1.099 104 F CA 2.693 60.812 58.000 0.198 0.000 1.220 104 F CB -0.520 38.673 39.000 0.320 0.000 0.972 104 F HN 0.764 nan 8.300 nan 0.000 0.487 105 D N -0.219 120.232 120.400 0.084 0.000 2.355 105 D HA -0.085 4.552 4.640 -0.005 0.000 0.218 105 D C 1.734 178.002 176.300 -0.052 0.000 1.004 105 D CA 0.717 54.697 54.000 -0.033 0.000 0.880 105 D CB -0.874 40.069 40.800 0.239 0.000 0.911 105 D HN 0.496 nan 8.370 nan 0.000 0.528 106 I N 0.498 120.966 120.570 -0.170 0.000 3.749 106 I HA 0.155 4.322 4.170 -0.005 0.000 0.314 106 I C 1.336 177.298 176.117 -0.259 0.000 1.267 106 I CA 0.201 61.252 61.300 -0.416 0.000 1.169 106 I CB -0.336 37.266 38.000 -0.663 0.000 1.009 106 I HN 0.086 nan 8.210 nan 0.000 0.444 107 G N 2.446 111.127 108.800 -0.198 0.000 2.225 107 G HA2 -0.345 3.612 3.960 -0.005 0.000 0.267 107 G HA3 -0.345 3.612 3.960 -0.005 0.000 0.267 107 G C 0.569 175.424 174.900 -0.073 0.000 1.024 107 G CA 0.076 45.097 45.100 -0.132 0.000 0.784 107 G HN 0.552 nan 8.290 nan 0.000 0.507 108 R N 0.518 120.981 120.500 -0.062 0.000 2.474 108 R HA 0.040 4.377 4.340 -0.005 0.000 0.290 108 R C -0.855 175.457 176.300 0.019 0.000 0.918 108 R CA 0.996 57.089 56.100 -0.012 0.000 1.130 108 R CB 0.187 30.505 30.300 0.031 0.000 0.881 108 R HN 0.188 nan 8.270 nan 0.000 0.416 109 D N 5.160 125.567 120.400 0.011 0.000 2.438 109 D HA 0.038 4.675 4.640 -0.005 0.000 0.257 109 D C 0.711 177.026 176.300 0.026 0.000 1.148 109 D CA -0.320 53.695 54.000 0.026 0.000 0.902 109 D CB 1.501 42.307 40.800 0.010 0.000 1.062 109 D HN 0.373 nan 8.370 nan 0.000 0.518 110 V N 4.819 124.757 119.914 0.040 0.000 2.594 110 V HA -0.188 3.929 4.120 -0.005 0.000 0.253 110 V C 2.232 178.341 176.094 0.024 0.000 1.069 110 V CA 1.696 64.015 62.300 0.031 0.000 1.082 110 V CB -0.172 31.674 31.823 0.038 0.000 0.680 110 V HN 0.448 nan 8.190 nan 0.000 0.469 111 R N -0.795 119.721 120.500 0.027 0.000 2.075 111 R HA -0.115 4.222 4.340 -0.005 0.000 0.232 111 R C 2.161 178.469 176.300 0.012 0.000 1.126 111 R CA 1.645 57.758 56.100 0.021 0.000 0.963 111 R CB -0.517 29.798 30.300 0.025 0.000 0.858 111 R HN 0.463 nan 8.270 nan 0.000 0.435 112 L N 0.944 122.172 121.223 0.009 0.000 2.012 112 L HA -0.182 4.155 4.340 -0.005 0.000 0.210 112 L C 1.829 178.699 176.870 0.001 0.000 1.073 112 L CA 1.690 56.529 54.840 -0.002 0.000 0.748 112 L CB -0.387 41.663 42.059 -0.015 0.000 0.891 112 L HN 0.052 nan 8.230 nan 0.000 0.431 113 L N -0.102 121.125 121.223 0.008 0.000 2.017 113 L HA -0.131 4.206 4.340 -0.005 0.000 0.208 113 L C 2.733 179.610 176.870 0.012 0.000 1.073 113 L CA 2.033 56.882 54.840 0.014 0.000 0.745 113 L CB -1.776 40.293 42.059 0.016 0.000 0.894 113 L HN 0.367 nan 8.230 nan 0.000 0.432 114 A N -0.888 121.939 122.820 0.011 0.000 1.902 114 A HA -0.264 4.053 4.320 -0.005 0.000 0.217 114 A C 2.361 179.946 177.584 0.002 0.000 1.181 114 A CA 1.806 53.849 52.037 0.010 0.000 0.623 114 A CB -0.598 18.408 19.000 0.010 0.000 0.818 114 A HN 0.522 nan 8.150 nan 0.000 0.443 115 E N 0.169 120.368 120.200 -0.001 0.000 2.077 115 E HA -0.162 4.186 4.350 -0.005 0.000 0.193 115 E C 1.955 178.544 176.600 -0.018 0.000 0.989 115 E CA 2.056 58.450 56.400 -0.009 0.000 0.800 115 E CB -0.216 29.479 29.700 -0.008 0.000 0.746 115 E HN 0.552 nan 8.360 nan 0.000 0.452 116 V N -1.263 118.639 119.914 -0.020 0.000 2.591 116 V HA -0.088 4.029 4.120 -0.005 0.000 0.249 116 V C 2.339 178.413 176.094 -0.033 0.000 1.053 116 V CA 1.727 64.005 62.300 -0.036 0.000 1.068 116 V CB -0.391 31.405 31.823 -0.046 0.000 0.689 116 V HN 0.224 nan 8.190 nan 0.000 0.462 117 S N 0.340 116.031 115.700 -0.015 0.000 2.368 117 S HA -0.242 4.225 4.470 -0.005 0.000 0.225 117 S C 2.304 176.883 174.600 -0.035 0.000 1.030 117 S CA 1.966 60.156 58.200 -0.017 0.000 0.999 117 S CB -0.519 62.686 63.200 0.008 0.000 0.844 117 S HN 0.697 nan 8.310 nan 0.000 0.459 118 R N 0.224 120.709 120.500 -0.025 0.000 2.066 118 R HA 0.022 4.359 4.340 -0.005 0.000 0.232 118 R C 2.505 178.784 176.300 -0.036 0.000 1.131 118 R CA 1.279 57.363 56.100 -0.027 0.000 0.955 118 R CB -0.664 29.627 30.300 -0.016 0.000 0.851 118 R HN 0.477 nan 8.270 nan 0.000 0.432 119 A N 0.319 123.117 122.820 -0.037 0.000 1.933 119 A HA -0.076 4.241 4.320 -0.005 0.000 0.218 119 A C 2.089 179.642 177.584 -0.052 0.000 1.175 119 A CA 1.748 53.760 52.037 -0.042 0.000 0.628 119 A CB -0.409 18.565 19.000 -0.043 0.000 0.814 119 A HN 0.504 nan 8.150 nan 0.000 0.444 120 A N -1.761 121.023 122.820 -0.060 0.000 2.195 120 A HA 0.331 4.648 4.320 -0.005 0.000 0.210 120 A C 0.776 178.316 177.584 -0.074 0.000 1.165 120 A CA 1.066 53.063 52.037 -0.067 0.000 0.806 120 A CB -0.156 18.800 19.000 -0.073 0.000 0.847 120 A HN 0.536 nan 8.150 nan 0.000 0.482 121 D N -1.153 119.196 120.400 -0.084 0.000 2.699 121 D HA -0.127 4.510 4.640 -0.005 0.000 0.239 121 D C -0.782 175.412 176.300 -0.177 0.000 1.136 121 D CA 0.894 54.820 54.000 -0.122 0.000 0.668 121 D CB -1.513 39.228 40.800 -0.098 0.000 1.060 121 D HN 0.193 nan 8.370 nan 0.000 0.429 122 V N 2.322 122.141 119.914 -0.158 0.000 2.588 122 V HA 0.317 4.434 4.120 -0.005 0.000 0.304 122 V C 0.408 176.417 176.094 -0.141 0.000 1.042 122 V CA -0.969 61.237 62.300 -0.157 0.000 0.877 122 V CB 1.894 33.688 31.823 -0.047 0.000 0.996 122 V HN 0.228 nan 8.190 nan 0.000 0.425 123 H N 4.871 123.955 119.070 0.022 0.000 2.928 123 H HA 0.383 4.936 4.556 -0.005 0.000 0.338 123 H C -0.405 174.939 175.328 0.027 0.000 1.047 123 H CA 0.479 56.539 56.048 0.021 0.000 1.435 123 H CB 0.907 30.683 29.762 0.023 0.000 1.428 123 H HN 0.428 nan 8.280 nan 0.000 0.590 124 I N 3.113 123.766 120.570 0.139 0.000 2.447 124 I HA 0.123 4.290 4.170 -0.005 0.000 0.287 124 I C -0.222 175.928 176.117 0.055 0.000 1.023 124 I CA -0.827 60.523 61.300 0.082 0.000 1.083 124 I CB 2.108 40.141 38.000 0.055 0.000 1.245 124 I HN 0.135 nan 8.210 nan 0.000 0.434 125 V N 5.545 125.479 119.914 0.033 0.000 2.407 125 V HA 0.572 4.689 4.120 -0.005 0.000 0.278 125 V C 0.653 176.735 176.094 -0.020 0.000 1.037 125 V CA -0.352 61.948 62.300 -0.001 0.000 0.900 125 V CB 1.340 33.157 31.823 -0.011 0.000 0.983 125 V HN 0.858 nan 8.190 nan 0.000 0.459 126 A N 4.356 127.161 122.820 -0.026 0.000 2.252 126 A HA 0.941 5.258 4.320 -0.005 0.000 0.305 126 A C 0.155 177.706 177.584 -0.054 0.000 1.097 126 A CA -0.086 51.932 52.037 -0.033 0.000 0.849 126 A CB 1.044 20.035 19.000 -0.015 0.000 1.142 126 A HN 1.253 nan 8.150 nan 0.000 0.499 127 A N -0.420 122.366 122.820 -0.056 0.000 2.380 127 A HA 0.759 5.076 4.320 -0.005 0.000 0.315 127 A C 0.050 177.593 177.584 -0.068 0.000 1.101 127 A CA 0.035 52.026 52.037 -0.078 0.000 0.771 127 A CB 1.354 20.300 19.000 -0.090 0.000 1.287 127 A HN 1.135 nan 8.150 nan 0.000 0.436 128 T N -0.508 113.972 114.554 -0.122 0.000 2.819 128 T HA 0.808 5.155 4.350 -0.005 0.000 0.271 128 T C 0.520 175.052 174.700 -0.279 0.000 0.986 128 T CA 0.958 62.965 62.100 -0.155 0.000 0.989 128 T CB 0.957 69.699 68.868 -0.209 0.000 1.396 128 T HN 2.669 nan 8.240 nan 0.000 0.597 129 G N -0.312 108.160 108.800 -0.548 0.000 2.466 129 G HA2 0.102 4.059 3.960 -0.005 0.000 0.316 129 G HA3 0.102 4.059 3.960 -0.005 0.000 0.316 129 G C -1.807 173.071 174.900 -0.038 0.000 1.270 129 G CA -0.356 44.238 45.100 -0.843 0.000 0.982 129 G HN 0.898 nan 8.290 nan 0.000 0.506 130 L N -1.335 119.967 121.223 0.132 0.000 2.472 130 L HA 0.609 4.946 4.340 -0.005 0.000 0.260 130 L C 0.000 177.081 176.870 0.352 0.000 0.963 130 L CA -0.751 54.310 54.840 0.368 0.000 0.829 130 L CB 2.234 44.605 42.059 0.521 0.000 1.348 130 L HN 0.862 nan 8.230 nan 0.000 0.408 131 W N 2.623 123.990 121.300 0.112 0.000 2.048 131 W HA 0.324 4.983 4.660 -0.002 0.000 0.572 131 W C 0.733 177.294 176.519 0.070 0.000 1.941 131 W CA -0.123 57.226 57.345 0.007 0.000 2.181 131 W CB 0.307 29.662 29.460 -0.176 0.000 2.444 131 W HN 0.342 nan 8.180 nan 0.000 0.765 132 F N 0.820 120.471 119.950 -0.499 0.000 2.668 132 F HA 0.316 4.842 4.527 -0.003 0.000 0.297 132 F C 0.173 175.755 175.800 -0.363 0.000 1.124 132 F CA -0.577 57.142 58.000 -0.468 0.000 1.353 132 F CB -0.565 38.046 39.000 -0.648 0.000 0.992 132 F HN 0.050 nan 8.300 nan 0.000 0.524 133 D N 2.163 122.470 120.400 -0.154 0.000 2.891 133 D HA 0.236 4.873 4.640 -0.005 0.000 0.332 133 D C -2.691 173.694 176.300 0.141 0.000 1.369 133 D CA -2.018 52.001 54.000 0.033 0.000 0.827 133 D CB 0.470 41.320 40.800 0.084 0.000 1.141 133 D HN 0.075 nan 8.370 nan 0.000 0.464 134 P HA 0.205 nan 4.420 nan 0.000 0.271 134 P C -2.524 174.823 177.300 0.080 0.000 1.216 134 P CA -1.005 62.214 63.100 0.198 0.000 0.771 134 P CB 0.941 32.798 31.700 0.261 0.000 0.864 135 P HA 0.160 nan 4.420 nan 0.000 0.275 135 P C 1.222 178.500 177.300 -0.037 0.000 1.266 135 P CA -0.395 62.738 63.100 0.054 0.000 0.793 135 P CB 1.125 32.902 31.700 0.128 0.000 1.074 136 L N 0.037 121.230 121.223 -0.050 0.000 2.079 136 L HA -0.177 4.160 4.340 -0.005 0.000 0.210 136 L C 2.596 179.398 176.870 -0.113 0.000 1.081 136 L CA 1.672 56.452 54.840 -0.100 0.000 0.752 136 L CB -0.925 41.096 42.059 -0.063 0.000 0.896 136 L HN 0.371 nan 8.230 nan 0.000 0.433 137 S N -0.784 114.874 115.700 -0.069 0.000 2.419 137 S HA -0.127 4.340 4.470 -0.005 0.000 0.235 137 S C 1.926 176.441 174.600 -0.142 0.000 1.019 137 S CA 1.142 59.289 58.200 -0.089 0.000 0.982 137 S CB -0.064 63.097 63.200 -0.065 0.000 0.789 137 S HN 0.300 nan 8.310 nan 0.000 0.490 138 M N 0.769 120.281 119.600 -0.145 0.000 2.299 138 M HA 0.161 4.638 4.480 -0.005 0.000 0.264 138 M C 1.991 178.075 176.300 -0.360 0.000 1.095 138 M CA 0.990 56.201 55.300 -0.148 0.000 1.165 138 M CB -1.058 31.539 32.600 -0.005 0.000 1.349 138 M HN 0.190 nan 8.290 nan 0.000 0.446 139 R N 0.023 120.122 120.500 -0.670 0.000 2.159 139 R HA -0.063 4.274 4.340 -0.005 0.000 0.237 139 R C 1.734 177.707 176.300 -0.544 0.000 1.131 139 R CA 0.953 56.352 56.100 -1.168 0.000 0.982 139 R CB -0.211 29.658 30.300 -0.718 0.000 0.868 139 R HN 0.340 nan 8.270 nan 0.000 0.453 140 M N 0.542 119.988 119.600 -0.256 0.000 2.618 140 M HA 0.047 4.524 4.480 -0.005 0.000 0.240 140 M C 0.210 176.497 176.300 -0.022 0.000 1.123 140 M CA 0.616 55.854 55.300 -0.104 0.000 1.060 140 M CB -0.102 32.449 32.600 -0.081 0.000 1.535 140 M HN -0.076 nan 8.290 nan 0.000 0.507 141 R N 1.205 121.723 120.500 0.029 0.000 2.528 141 R HA 0.344 4.681 4.340 -0.005 0.000 0.271 141 R C 0.654 177.034 176.300 0.132 0.000 1.056 141 R CA -0.050 56.094 56.100 0.073 0.000 1.117 141 R CB 0.571 30.900 30.300 0.050 0.000 1.085 141 R HN 0.212 nan 8.270 nan 0.000 0.530 142 S N -0.687 115.049 115.700 0.060 0.000 2.681 142 S HA 0.092 4.559 4.470 -0.005 0.000 0.270 142 S C 1.254 175.864 174.600 0.017 0.000 1.209 142 S CA -0.696 57.532 58.200 0.047 0.000 0.988 142 S CB 1.202 64.414 63.200 0.019 0.000 1.006 142 S HN 0.392 nan 8.310 nan 0.000 0.558 143 V N 1.103 121.017 119.914 0.001 0.000 2.332 143 V HA -0.173 3.944 4.120 -0.005 0.000 0.248 143 V C 2.279 178.348 176.094 -0.043 0.000 1.055 143 V CA 2.588 64.871 62.300 -0.028 0.000 1.038 143 V CB -1.224 30.592 31.823 -0.011 0.000 0.651 143 V HN 0.945 nan 8.190 nan 0.000 0.450 144 E N 0.124 120.309 120.200 -0.025 0.000 2.077 144 E HA -0.217 4.130 4.350 -0.005 0.000 0.193 144 E C 2.178 178.749 176.600 -0.048 0.000 0.989 144 E CA 1.843 58.226 56.400 -0.029 0.000 0.800 144 E CB -0.228 29.463 29.700 -0.014 0.000 0.746 144 E HN 0.739 nan 8.360 nan 0.000 0.452 145 E N 0.130 120.303 120.200 -0.046 0.000 2.106 145 E HA -0.111 4.237 4.350 -0.005 0.000 0.192 145 E C 2.049 178.588 176.600 -0.101 0.000 0.984 145 E CA 0.607 56.976 56.400 -0.052 0.000 0.806 145 E CB -0.052 29.627 29.700 -0.036 0.000 0.750 145 E HN 0.217 nan 8.360 nan 0.000 0.458 146 L N 0.627 121.749 121.223 -0.168 0.000 2.046 146 L HA -0.175 4.163 4.340 -0.005 0.000 0.208 146 L C 2.534 179.015 176.870 -0.649 0.000 1.077 146 L CA 1.245 55.830 54.840 -0.425 0.000 0.747 146 L CB -0.671 41.136 42.059 -0.419 0.000 0.896 146 L HN 0.180 nan 8.230 nan 0.000 0.432 147 T N -1.219 113.138 114.554 -0.327 0.000 2.720 147 T HA -0.214 4.133 4.350 -0.005 0.000 0.268 147 T C 1.928 176.565 174.700 -0.105 0.000 1.037 147 T CA 1.096 63.094 62.100 -0.170 0.000 1.144 147 T CB -0.158 68.681 68.868 -0.050 0.000 0.864 147 T HN 0.248 nan 8.240 nan 0.000 0.444 148 Q N 0.138 119.889 119.800 -0.080 0.000 2.124 148 Q HA 0.020 4.357 4.340 -0.005 0.000 0.202 148 Q C 2.017 178.020 176.000 0.005 0.000 0.977 148 Q CA 1.065 56.851 55.803 -0.028 0.000 0.850 148 Q CB -0.749 27.979 28.738 -0.017 0.000 0.901 148 Q HN 0.570 nan 8.270 nan 0.000 0.429 149 F N 0.633 120.482 119.950 -0.169 0.000 2.102 149 F HA -0.210 4.315 4.527 -0.005 0.000 0.298 149 F C 1.717 177.567 175.800 0.083 0.000 1.105 149 F CA 1.069 59.009 58.000 -0.100 0.000 1.239 149 F CB -0.320 38.581 39.000 -0.164 0.000 0.991 149 F HN -0.049 nan 8.300 nan 0.000 0.474 150 F N 0.516 120.364 119.950 -0.171 0.000 2.146 150 F HA -0.131 4.393 4.527 -0.005 0.000 0.298 150 F C 2.352 178.031 175.800 -0.202 0.000 1.096 150 F CA 0.884 58.736 58.000 -0.246 0.000 1.275 150 F CB -1.641 37.323 39.000 -0.061 0.000 1.008 150 F HN 0.004 nan 8.300 nan 0.000 0.480 151 L N -0.409 120.845 121.223 0.052 0.000 2.046 151 L HA -0.212 4.126 4.340 -0.005 0.000 0.208 151 L C 2.739 179.600 176.870 -0.015 0.000 1.077 151 L CA 1.351 56.198 54.840 0.013 0.000 0.747 151 L CB -0.667 41.400 42.059 0.014 0.000 0.896 151 L HN 0.057 nan 8.230 nan 0.000 0.432 152 R N 0.717 121.190 120.500 -0.046 0.000 2.094 152 R HA -0.226 4.111 4.340 -0.005 0.000 0.239 152 R C 2.085 178.378 176.300 -0.011 0.000 1.137 152 R CA 2.160 58.240 56.100 -0.033 0.000 0.943 152 R CB -0.253 30.007 30.300 -0.067 0.000 0.850 152 R HN 0.464 nan 8.270 nan 0.000 0.433 153 E N -0.020 120.093 120.200 -0.146 0.000 2.106 153 E HA -0.175 4.172 4.350 -0.005 0.000 0.192 153 E C 2.144 178.709 176.600 -0.059 0.000 0.984 153 E CA 1.377 57.705 56.400 -0.119 0.000 0.806 153 E CB -0.108 29.435 29.700 -0.262 0.000 0.750 153 E HN 0.472 nan 8.360 nan 0.000 0.458 154 I N 0.851 121.388 120.570 -0.054 0.000 2.233 154 I HA -0.256 3.911 4.170 -0.005 0.000 0.243 154 I C 2.387 178.493 176.117 -0.018 0.000 1.093 154 I CA 1.278 62.554 61.300 -0.040 0.000 1.380 154 I CB -0.077 37.900 38.000 -0.039 0.000 1.067 154 I HN 0.037 nan 8.210 nan 0.000 0.413 155 Q N -1.330 118.475 119.800 0.008 0.000 2.349 155 Q HA -0.060 4.277 4.340 -0.005 0.000 0.209 155 Q C 2.046 178.079 176.000 0.055 0.000 0.920 155 Q CA 0.564 56.381 55.803 0.022 0.000 0.901 155 Q CB 0.207 28.961 28.738 0.026 0.000 1.021 155 Q HN 0.562 nan 8.270 nan 0.000 0.519 156 H N -0.452 118.602 119.070 -0.026 0.000 2.393 156 H HA 0.251 4.804 4.556 -0.005 0.000 0.307 156 H C 0.223 175.543 175.328 -0.013 0.000 1.038 156 H CA 1.570 57.609 56.048 -0.015 0.000 1.351 156 H CB 1.224 30.981 29.762 -0.009 0.000 1.464 156 H HN 0.188 nan 8.280 nan 0.000 0.575 157 G N 0.603 109.418 108.800 0.026 0.000 2.321 157 G HA2 0.121 4.078 3.960 -0.005 0.000 0.339 157 G HA3 0.121 4.078 3.960 -0.005 0.000 0.339 157 G C -1.432 173.528 174.900 0.100 0.000 1.518 157 G CA -0.374 44.699 45.100 -0.045 0.000 0.994 157 G HN 0.223 nan 8.290 nan 0.000 0.668 158 I N 1.964 122.566 120.570 0.053 0.000 2.395 158 I HA 0.352 4.519 4.170 -0.005 0.000 0.289 158 I C 1.152 177.343 176.117 0.124 0.000 1.023 158 I CA 0.209 61.563 61.300 0.090 0.000 1.350 158 I CB 0.987 39.028 38.000 0.069 0.000 1.409 158 I HN 0.977 nan 8.210 nan 0.000 0.507 159 E N 3.427 123.730 120.200 0.172 0.000 3.304 159 E HA -0.330 4.017 4.350 -0.005 0.000 0.365 159 E C 0.042 176.741 176.600 0.166 0.000 1.512 159 E CA 1.815 58.317 56.400 0.170 0.000 1.642 159 E CB -0.534 29.255 29.700 0.148 0.000 1.738 159 E HN 0.939 nan 8.360 nan 0.000 0.483 160 D N 0.063 120.535 120.400 0.121 0.000 2.424 160 D HA 0.046 4.683 4.640 -0.005 0.000 0.220 160 D C 1.062 177.391 176.300 0.047 0.000 1.150 160 D CA 0.936 54.997 54.000 0.102 0.000 0.831 160 D CB -0.113 40.738 40.800 0.085 0.000 0.981 160 D HN 0.408 nan 8.370 nan 0.000 0.500 161 T N -4.158 110.417 114.554 0.035 0.000 3.067 161 T HA 0.287 4.634 4.350 -0.005 0.000 0.257 161 T C 1.890 176.571 174.700 -0.032 0.000 1.105 161 T CA 0.668 62.773 62.100 0.008 0.000 1.104 161 T CB -0.204 68.677 68.868 0.021 0.000 0.925 161 T HN 0.312 nan 8.240 nan 0.000 0.498 162 G N 1.446 110.195 108.800 -0.084 0.000 2.189 162 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.267 162 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.267 162 G C 0.082 174.934 174.900 -0.081 0.000 0.975 162 G CA 0.289 45.313 45.100 -0.127 0.000 0.644 162 G HN 0.667 nan 8.290 nan 0.000 0.537 163 I N 1.386 121.930 120.570 -0.042 0.000 2.416 163 I HA 0.321 4.488 4.170 -0.005 0.000 0.288 163 I C 1.010 177.110 176.117 -0.028 0.000 1.051 163 I CA -0.373 60.911 61.300 -0.026 0.000 1.375 163 I CB 0.728 38.724 38.000 -0.006 0.000 1.407 163 I HN 0.048 nan 8.210 nan 0.000 0.516 164 R N 5.078 125.557 120.500 -0.034 0.000 2.368 164 R HA 0.628 4.965 4.340 -0.005 0.000 0.302 164 R C -0.208 176.068 176.300 -0.040 0.000 1.002 164 R CA -0.764 55.313 56.100 -0.037 0.000 0.929 164 R CB 1.506 31.781 30.300 -0.042 0.000 1.073 164 R HN 0.716 nan 8.270 nan 0.000 0.464 165 A N 1.380 124.171 122.820 -0.048 0.000 2.498 165 A HA 0.306 4.623 4.320 -0.005 0.000 0.239 165 A C 1.025 178.565 177.584 -0.074 0.000 1.068 165 A CA 0.195 52.194 52.037 -0.062 0.000 0.766 165 A CB 0.308 19.259 19.000 -0.082 0.000 1.003 165 A HN 0.945 nan 8.150 nan 0.000 0.497 166 G N 0.432 109.183 108.800 -0.082 0.000 3.519 166 G HA2 0.465 4.422 3.960 -0.005 0.000 0.269 166 G HA3 0.465 4.422 3.960 -0.005 0.000 0.269 166 G C -0.084 174.734 174.900 -0.137 0.000 1.028 166 G CA 0.332 45.372 45.100 -0.100 0.000 0.809 166 G HN 0.748 nan 8.290 nan 0.000 0.521 167 I N -0.325 120.163 120.570 -0.136 0.000 2.882 167 I HA 0.521 4.688 4.170 -0.005 0.000 0.298 167 I C -1.459 174.562 176.117 -0.159 0.000 1.462 167 I CA -1.086 60.114 61.300 -0.168 0.000 1.000 167 I CB 2.362 40.283 38.000 -0.132 0.000 1.340 167 I HN -0.096 nan 8.210 nan 0.000 0.462 171 A N 0.774 123.755 122.820 0.269 0.000 2.547 171 A HA 1.029 5.346 4.320 -0.005 0.000 0.297 171 A C -0.394 177.313 177.584 0.205 0.000 1.056 171 A CA 0.001 52.228 52.037 0.316 0.000 0.688 171 A CB 1.775 20.968 19.000 0.322 0.000 1.282 171 A HN 2.510 nan 8.150 nan 0.000 0.400 172 T N -1.421 113.254 114.554 0.201 0.000 2.916 172 T HA 0.816 5.164 4.350 -0.005 0.000 0.292 172 T C -0.268 174.485 174.700 0.087 0.000 1.064 172 T CA -0.072 62.082 62.100 0.091 0.000 1.011 172 T CB 1.738 70.625 68.868 0.031 0.000 1.152 172 T HN 1.618 nan 8.240 nan 0.000 0.510 173 T N -1.493 113.029 114.554 -0.053 0.000 3.305 173 T HA 0.680 5.027 4.350 -0.005 0.000 0.348 173 T C 0.622 175.262 174.700 -0.101 0.000 1.394 173 T CA 0.015 62.047 62.100 -0.113 0.000 1.549 173 T CB -0.183 68.465 68.868 -0.367 0.000 0.962 173 T HN 2.020 nan 8.240 nan 0.000 0.609 174 G N 1.959 110.719 108.800 -0.066 0.000 2.500 174 G HA2 -0.079 3.878 3.960 -0.005 0.000 0.209 174 G HA3 -0.079 3.878 3.960 -0.005 0.000 0.209 174 G C -0.577 174.290 174.900 -0.056 0.000 1.283 174 G CA -0.622 44.437 45.100 -0.069 0.000 0.960 174 G HN 0.815 nan 8.290 nan 0.000 0.528 175 K N 0.646 121.013 120.400 -0.055 0.000 2.527 175 K HA 0.485 4.802 4.320 -0.005 0.000 0.278 175 K C 0.916 177.493 176.600 -0.039 0.000 0.981 175 K CA 0.385 56.643 56.287 -0.048 0.000 1.009 175 K CB 0.224 32.699 32.500 -0.042 0.000 0.895 175 K HN 1.575 nan 8.250 nan 0.000 0.493 176 A N 3.554 126.350 122.820 -0.040 0.000 2.511 176 A HA 0.097 4.414 4.320 -0.005 0.000 0.242 176 A C 0.369 177.946 177.584 -0.011 0.000 1.069 176 A CA 0.120 52.139 52.037 -0.030 0.000 0.763 176 A CB -0.148 18.822 19.000 -0.050 0.000 1.001 176 A HN 0.885 nan 8.150 nan 0.000 0.498 177 T N 1.113 115.675 114.554 0.014 0.000 2.802 177 T HA 0.276 4.623 4.350 -0.005 0.000 0.305 177 T C -1.721 173.009 174.700 0.050 0.000 1.053 177 T CA -0.778 61.347 62.100 0.042 0.000 1.058 177 T CB 0.235 69.154 68.868 0.086 0.000 0.988 177 T HN 0.366 nan 8.240 nan 0.000 0.539 178 P HA -0.064 nan 4.420 nan 0.000 0.216 178 P C 1.273 178.630 177.300 0.095 0.000 1.153 178 P CA 0.711 63.851 63.100 0.066 0.000 0.858 178 P CB -0.161 31.584 31.700 0.074 0.000 0.789 179 F N 0.835 120.798 119.950 0.021 0.000 2.069 179 F HA -0.225 4.299 4.527 -0.006 0.000 0.298 179 F C 2.190 178.024 175.800 0.057 0.000 1.113 179 F CA 1.708 59.731 58.000 0.037 0.000 1.214 179 F CB -1.174 37.851 39.000 0.042 0.000 0.978 179 F HN -0.100 nan 8.300 nan 0.000 0.474 180 Q N 0.153 119.902 119.800 -0.085 0.000 2.152 180 Q HA -0.261 4.076 4.340 -0.005 0.000 0.206 180 Q C 2.073 177.985 176.000 -0.147 0.000 0.985 180 Q CA 2.206 57.927 55.803 -0.136 0.000 0.863 180 Q CB -0.411 28.327 28.738 0.001 0.000 0.904 180 Q HN 0.587 nan 8.270 nan 0.000 0.422 181 E N 0.528 120.667 120.200 -0.102 0.000 2.070 181 E HA -0.225 4.122 4.350 -0.005 0.000 0.197 181 E C 2.057 178.596 176.600 -0.102 0.000 1.004 181 E CA 1.205 57.550 56.400 -0.093 0.000 0.805 181 E CB -0.277 29.390 29.700 -0.055 0.000 0.744 181 E HN 0.391 nan 8.360 nan 0.000 0.451 182 L N 0.639 121.772 121.223 -0.150 0.000 2.017 182 L HA -0.174 4.163 4.340 -0.005 0.000 0.208 182 L C 2.598 179.379 176.870 -0.149 0.000 1.073 182 L CA 0.780 55.533 54.840 -0.146 0.000 0.745 182 L CB -0.657 41.304 42.059 -0.164 0.000 0.894 182 L HN 0.041 nan 8.230 nan 0.000 0.432 183 V N 0.095 119.837 119.914 -0.286 0.000 2.287 183 V HA -0.304 3.813 4.120 -0.005 0.000 0.248 183 V C 2.485 178.669 176.094 0.151 0.000 1.053 183 V CA 1.729 63.995 62.300 -0.056 0.000 1.027 183 V CB -0.453 31.296 31.823 -0.123 0.000 0.646 183 V HN 0.255 nan 8.190 nan 0.000 0.447 184 L N -0.448 120.814 121.223 0.065 0.000 2.083 184 L HA -0.160 4.177 4.340 -0.005 0.000 0.209 184 L C 2.402 179.416 176.870 0.239 0.000 1.083 184 L CA 1.893 56.827 54.840 0.157 0.000 0.752 184 L CB -0.719 41.248 42.059 -0.152 0.000 0.899 184 L HN 0.271 nan 8.230 nan 0.000 0.433 185 K N -0.920 119.548 120.400 0.114 0.000 2.025 185 K HA -0.091 4.227 4.320 -0.005 0.000 0.207 185 K C 2.183 178.877 176.600 0.156 0.000 1.049 185 K CA 1.264 57.626 56.287 0.126 0.000 0.933 185 K CB -0.381 32.151 32.500 0.053 0.000 0.714 185 K HN 0.304 nan 8.250 nan 0.000 0.438 186 A N 1.669 124.575 122.820 0.144 0.000 1.940 186 A HA -0.150 4.167 4.320 -0.005 0.000 0.219 186 A C 2.390 180.177 177.584 0.338 0.000 1.176 186 A CA 1.901 54.032 52.037 0.158 0.000 0.631 186 A CB -0.739 18.257 19.000 -0.007 0.000 0.814 186 A HN 0.341 nan 8.150 nan 0.000 0.446 187 A N -0.052 123.030 122.820 0.437 0.000 1.883 187 A HA 0.113 4.431 4.320 -0.005 0.000 0.217 187 A C 2.532 180.226 177.584 0.184 0.000 1.186 187 A CA 2.255 54.482 52.037 0.317 0.000 0.624 187 A CB -1.111 18.032 19.000 0.239 0.000 0.822 187 A HN 1.123 nan 8.150 nan 0.000 0.444 188 A N -0.246 122.710 122.820 0.227 0.000 1.908 188 A HA -0.209 4.108 4.320 -0.005 0.000 0.218 188 A C 2.266 179.908 177.584 0.096 0.000 1.181 188 A CA 1.742 53.867 52.037 0.147 0.000 0.627 188 A CB -0.475 18.678 19.000 0.256 0.000 0.818 188 A HN 0.576 nan 8.150 nan 0.000 0.445 189 R N -0.731 119.837 120.500 0.114 0.000 2.075 189 R HA -0.009 4.328 4.340 -0.005 0.000 0.232 189 R C 2.525 178.865 176.300 0.067 0.000 1.126 189 R CA 1.136 57.282 56.100 0.077 0.000 0.963 189 R CB -0.459 29.883 30.300 0.069 0.000 0.858 189 R HN 0.507 nan 8.270 nan 0.000 0.435 190 A N 0.416 123.299 122.820 0.104 0.000 1.902 190 A HA -0.199 4.118 4.320 -0.005 0.000 0.217 190 A C 2.188 179.790 177.584 0.029 0.000 1.181 190 A CA 1.896 53.986 52.037 0.089 0.000 0.623 190 A CB -0.664 18.448 19.000 0.186 0.000 0.818 190 A HN 0.319 nan 8.150 nan 0.000 0.443 191 S N -0.423 115.281 115.700 0.007 0.000 2.356 191 S HA -0.114 4.353 4.470 -0.005 0.000 0.223 191 S C 1.945 176.520 174.600 -0.041 0.000 1.032 191 S CA 1.487 59.658 58.200 -0.050 0.000 1.005 191 S CB -0.513 62.632 63.200 -0.092 0.000 0.867 191 S HN 0.486 nan 8.310 nan 0.000 0.449 192 L N 0.992 122.205 121.223 -0.016 0.000 2.079 192 L HA -0.082 4.255 4.340 -0.005 0.000 0.210 192 L C 2.876 179.739 176.870 -0.012 0.000 1.081 192 L CA 1.272 56.104 54.840 -0.013 0.000 0.752 192 L CB -0.594 41.468 42.059 0.006 0.000 0.896 192 L HN 0.432 nan 8.230 nan 0.000 0.433 193 A N -0.586 122.232 122.820 -0.003 0.000 2.014 193 A HA -0.128 4.189 4.320 -0.005 0.000 0.218 193 A C 2.242 179.817 177.584 -0.015 0.000 1.163 193 A CA 1.913 53.947 52.037 -0.004 0.000 0.652 193 A CB -0.481 18.523 19.000 0.006 0.000 0.808 193 A HN 0.515 nan 8.150 nan 0.000 0.449 194 T N -6.613 107.925 114.554 -0.026 0.000 2.954 194 T HA 0.430 4.777 4.350 -0.005 0.000 0.252 194 T C 1.466 176.132 174.700 -0.055 0.000 0.983 194 T CA 1.078 63.156 62.100 -0.037 0.000 0.941 194 T CB 0.346 69.190 68.868 -0.039 0.000 1.141 194 T HN 1.623 nan 8.240 nan 0.000 0.500 195 G N 1.158 109.919 108.800 -0.065 0.000 2.179 195 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.260 195 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.260 195 G C 0.110 174.932 174.900 -0.130 0.000 0.977 195 G CA 0.075 45.123 45.100 -0.087 0.000 0.641 195 G HN 0.726 nan 8.290 nan 0.000 0.533 196 V N 3.461 123.292 119.914 -0.138 0.000 2.583 196 V HA 0.442 4.559 4.120 -0.005 0.000 0.287 196 V C -0.843 175.096 176.094 -0.258 0.000 1.051 196 V CA -0.967 61.220 62.300 -0.188 0.000 1.010 196 V CB 1.497 33.233 31.823 -0.144 0.000 0.988 196 V HN 0.253 nan 8.190 nan 0.000 0.478 197 P HA 0.268 nan 4.420 nan 0.000 0.276 197 P C -1.018 176.066 177.300 -0.361 0.000 1.261 197 P CA -0.203 62.573 63.100 -0.539 0.000 0.800 197 P CB 1.050 31.957 31.700 -1.322 0.000 1.066 198 V N -0.104 119.661 119.914 -0.250 0.000 2.555 198 V HA 0.545 4.662 4.120 -0.005 0.000 0.302 198 V C 0.454 176.593 176.094 0.076 0.000 1.038 198 V CA -0.215 61.998 62.300 -0.144 0.000 0.887 198 V CB 1.602 33.227 31.823 -0.332 0.000 0.991 198 V HN 0.666 nan 8.190 nan 0.000 0.434 199 T N 2.405 117.027 114.554 0.113 0.000 2.906 199 T HA 0.739 5.086 4.350 -0.005 0.000 0.295 199 T C -0.501 174.303 174.700 0.173 0.000 1.061 199 T CA -0.124 62.094 62.100 0.198 0.000 1.000 199 T CB 1.763 70.769 68.868 0.230 0.000 1.103 199 T HN 1.051 nan 8.240 nan 0.000 0.486 200 T N 0.675 115.337 114.554 0.179 0.000 2.907 200 T HA 0.561 4.908 4.350 -0.005 0.000 0.292 200 T C -0.886 173.893 174.700 0.132 0.000 1.043 200 T CA -0.719 61.505 62.100 0.208 0.000 1.003 200 T CB 1.325 70.343 68.868 0.250 0.000 1.084 200 T HN 0.750 nan 8.240 nan 0.000 0.483 201 H N 1.230 120.379 119.070 0.132 0.000 2.502 201 H HA 0.632 5.185 4.556 -0.005 0.000 0.327 201 H C 0.232 175.638 175.328 0.130 0.000 1.099 201 H CA 0.126 56.236 56.048 0.102 0.000 1.323 201 H CB 1.074 31.090 29.762 0.424 0.000 1.450 201 H HN 1.028 nan 8.280 nan 0.000 0.502 202 T N 1.209 115.674 114.554 -0.149 0.000 2.916 202 T HA 0.398 4.745 4.350 -0.005 0.000 0.292 202 T C -0.546 174.109 174.700 -0.074 0.000 1.064 202 T CA -1.223 60.877 62.100 -0.001 0.000 1.011 202 T CB 1.362 70.248 68.868 0.031 0.000 1.152 202 T HN 0.505 nan 8.240 nan 0.000 0.510 203 S N 1.353 117.050 115.700 -0.005 0.000 2.411 203 S HA 0.465 4.932 4.470 -0.005 0.000 0.304 203 S C 1.571 176.131 174.600 -0.066 0.000 1.098 203 S CA -0.369 57.804 58.200 -0.045 0.000 1.068 203 S CB 0.237 63.403 63.200 -0.056 0.000 1.032 203 S HN 0.916 nan 8.310 nan 0.000 0.511 204 A N 3.545 126.339 122.820 -0.044 0.000 1.933 204 A HA -0.118 4.199 4.320 -0.005 0.000 0.218 204 A C 2.331 179.821 177.584 -0.156 0.000 1.175 204 A CA 1.851 53.873 52.037 -0.024 0.000 0.628 204 A CB -0.894 18.145 19.000 0.065 0.000 0.814 204 A HN 0.817 nan 8.150 nan 0.000 0.444 205 S N -0.450 115.181 115.700 -0.114 0.000 2.442 205 S HA -0.205 4.263 4.470 -0.005 0.000 0.236 205 S C 1.561 176.052 174.600 -0.182 0.000 1.007 205 S CA 1.404 59.526 58.200 -0.130 0.000 0.965 205 S CB -0.437 62.717 63.200 -0.077 0.000 0.773 205 S HN 0.713 nan 8.310 nan 0.000 0.504 206 Q N 0.372 120.061 119.800 -0.185 0.000 2.360 206 Q HA 0.301 4.638 4.340 -0.005 0.000 0.202 206 Q C -0.302 175.532 176.000 -0.277 0.000 0.915 206 Q CA -0.276 55.415 55.803 -0.186 0.000 0.943 206 Q CB 0.090 28.753 28.738 -0.126 0.000 1.064 206 Q HN 0.498 nan 8.270 nan 0.000 0.511 207 R N 0.647 120.856 120.500 -0.485 0.000 3.531 207 R HA -0.185 4.152 4.340 -0.005 0.000 0.280 207 R C -0.365 175.746 176.300 -0.314 0.000 1.130 207 R CA 0.456 56.052 56.100 -0.840 0.000 0.757 207 R CB -1.605 28.224 30.300 -0.785 0.000 1.218 207 R HN 0.305 nan 8.270 nan 0.000 0.454 208 D N -0.070 120.248 120.400 -0.137 0.000 2.149 208 D HA -0.110 4.527 4.640 -0.005 0.000 0.198 208 D C 2.052 178.369 176.300 0.028 0.000 0.990 208 D CA 1.739 55.718 54.000 -0.035 0.000 0.839 208 D CB -0.324 40.472 40.800 -0.007 0.000 0.948 208 D HN 0.592 nan 8.370 nan 0.000 0.460 209 G N 0.774 109.673 108.800 0.165 0.000 2.503 209 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.221 209 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.221 209 G C 1.491 176.382 174.900 -0.015 0.000 1.131 209 G CA 0.896 46.048 45.100 0.087 0.000 0.756 209 G HN 0.326 nan 8.290 nan 0.000 0.572 210 E N -0.407 119.852 120.200 0.099 0.000 2.051 210 E HA -0.178 4.169 4.350 -0.005 0.000 0.192 210 E C 2.448 179.019 176.600 -0.049 0.000 0.991 210 E CA 1.160 57.567 56.400 0.011 0.000 0.799 210 E CB -0.167 29.571 29.700 0.063 0.000 0.748 210 E HN 0.617 nan 8.360 nan 0.000 0.449 211 Q N 0.745 120.510 119.800 -0.058 0.000 2.083 211 Q HA -0.214 4.123 4.340 -0.005 0.000 0.198 211 Q C 2.148 178.048 176.000 -0.167 0.000 0.969 211 Q CA 1.205 56.954 55.803 -0.090 0.000 0.838 211 Q CB 0.115 28.804 28.738 -0.082 0.000 0.900 211 Q HN 0.320 nan 8.270 nan 0.000 0.436 212 Q N 0.109 119.788 119.800 -0.203 0.000 2.045 212 Q HA -0.232 4.105 4.340 -0.005 0.000 0.206 212 Q C 2.151 177.883 176.000 -0.448 0.000 0.991 212 Q CA 1.714 57.272 55.803 -0.410 0.000 0.851 212 Q CB -0.364 28.223 28.738 -0.252 0.000 0.911 212 Q HN 0.492 nan 8.270 nan 0.000 0.418 213 A N 1.211 123.912 122.820 -0.199 0.000 1.892 213 A HA -0.240 4.078 4.320 -0.005 0.000 0.218 213 A C 2.335 179.960 177.584 0.068 0.000 1.188 213 A CA 1.986 53.992 52.037 -0.052 0.000 0.631 213 A CB -0.986 17.813 19.000 -0.335 0.000 0.822 213 A HN 0.452 nan 8.150 nan 0.000 0.447 214 A N -0.180 122.625 122.820 -0.025 0.000 1.877 214 A HA -0.080 4.237 4.320 -0.005 0.000 0.216 214 A C 2.142 179.721 177.584 -0.008 0.000 1.186 214 A CA 1.553 53.593 52.037 0.004 0.000 0.620 214 A CB -0.624 18.363 19.000 -0.021 0.000 0.822 214 A HN 0.528 nan 8.150 nan 0.000 0.443 215 I N -1.579 118.924 120.570 -0.111 0.000 2.179 215 I HA -0.240 3.927 4.170 -0.005 0.000 0.242 215 I C 2.254 178.362 176.117 -0.015 0.000 1.088 215 I CA 1.317 62.541 61.300 -0.127 0.000 1.357 215 I CB -0.540 37.304 38.000 -0.261 0.000 1.051 215 I HN 0.257 nan 8.210 nan 0.000 0.409 216 F N 1.390 121.385 119.950 0.076 0.000 2.126 216 F HA -0.200 4.325 4.527 -0.003 0.000 0.299 216 F C 2.552 178.410 175.800 0.097 0.000 1.096 216 F CA 1.354 59.414 58.000 0.101 0.000 1.255 216 F CB -0.972 38.125 39.000 0.161 0.000 0.997 216 F HN 0.119 nan 8.300 nan 0.000 0.479 217 E N -0.260 120.119 120.200 0.297 0.000 2.152 217 E HA -0.150 4.197 4.350 -0.005 0.000 0.192 217 E C 2.308 178.983 176.600 0.125 0.000 0.983 217 E CA 1.242 57.758 56.400 0.193 0.000 0.818 217 E CB -0.285 29.523 29.700 0.180 0.000 0.758 217 E HN 0.380 nan 8.360 nan 0.000 0.467 218 S N 1.002 116.764 115.700 0.102 0.000 2.440 218 S HA -0.162 4.305 4.470 -0.005 0.000 0.238 218 S C 1.562 176.206 174.600 0.073 0.000 1.010 218 S CA 0.959 59.200 58.200 0.068 0.000 0.972 218 S CB -0.038 63.188 63.200 0.043 0.000 0.774 218 S HN 0.121 nan 8.310 nan 0.000 0.501 219 E N 0.533 120.795 120.200 0.105 0.000 2.474 219 E HA 0.233 4.580 4.350 -0.005 0.000 0.195 219 E C 1.300 177.951 176.600 0.085 0.000 1.039 219 E CA 0.495 56.954 56.400 0.098 0.000 0.881 219 E CB 0.089 29.869 29.700 0.134 0.000 0.970 219 E HN 0.710 nan 8.360 nan 0.000 0.486 220 G N 1.926 110.777 108.800 0.084 0.000 2.143 220 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.248 220 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.248 220 G C 0.070 175.001 174.900 0.051 0.000 0.991 220 G CA 0.466 45.602 45.100 0.060 0.000 0.689 220 G HN 0.248 nan 8.290 nan 0.000 0.522 221 L N 1.470 122.740 121.223 0.078 0.000 2.380 221 L HA 0.712 5.050 4.340 -0.005 0.000 0.273 221 L C 0.901 177.775 176.870 0.007 0.000 1.138 221 L CA 0.205 55.067 54.840 0.035 0.000 0.832 221 L CB 1.469 43.553 42.059 0.041 0.000 1.124 221 L HN 0.328 nan 8.230 nan 0.000 0.454 222 S N 5.407 121.080 115.700 -0.045 0.000 2.528 222 S HA 0.345 4.812 4.470 -0.005 0.000 0.277 222 S C -1.639 172.856 174.600 -0.175 0.000 1.297 222 S CA -1.031 57.116 58.200 -0.088 0.000 1.052 222 S CB 0.832 63.985 63.200 -0.078 0.000 0.917 222 S HN 0.630 nan 8.310 nan 0.000 0.492 223 P HA -0.110 nan 4.420 nan 0.000 0.218 223 P C 1.311 178.324 177.300 -0.478 0.000 1.146 223 P CA 1.159 63.764 63.100 -0.824 0.000 0.813 223 P CB -0.054 30.955 31.700 -1.152 0.000 0.778 224 S N -1.807 113.747 115.700 -0.243 0.000 2.561 224 S HA 0.020 4.487 4.470 -0.005 0.000 0.225 224 S C 1.652 176.258 174.600 0.010 0.000 0.977 224 S CA 0.301 58.445 58.200 -0.093 0.000 0.926 224 S CB -0.568 62.594 63.200 -0.063 0.000 0.769 224 S HN 0.018 nan 8.310 nan 0.000 0.533 225 R N 0.800 121.273 120.500 -0.045 0.000 2.317 225 R HA 0.354 4.691 4.340 -0.005 0.000 0.208 225 R C -0.438 175.894 176.300 0.053 0.000 0.914 225 R CA 0.109 56.181 56.100 -0.047 0.000 1.060 225 R CB 0.060 30.283 30.300 -0.130 0.000 1.015 225 R HN 0.348 nan 8.270 nan 0.000 0.498 226 V N 0.573 120.577 119.914 0.150 0.000 2.588 226 V HA 0.224 4.341 4.120 -0.005 0.000 0.304 226 V C -0.463 175.797 176.094 0.277 0.000 1.042 226 V CA -1.207 61.200 62.300 0.178 0.000 0.877 226 V CB 2.421 34.312 31.823 0.114 0.000 0.996 226 V HN 0.130 nan 8.190 nan 0.000 0.425 227 C N 7.110 126.547 119.300 0.229 0.000 2.298 227 C HA 0.607 5.065 4.460 -0.005 0.000 0.323 227 C C -0.206 174.824 174.990 0.067 0.000 1.284 227 C CA -0.662 58.345 59.018 -0.018 0.000 1.577 227 C CB -0.256 27.276 27.740 -0.347 0.000 2.249 227 C HN 0.709 nan 8.230 nan 0.000 0.497 228 I N 6.785 127.375 120.570 0.033 0.000 2.308 228 I HA 0.312 4.479 4.170 -0.005 0.000 0.293 228 I C 1.148 177.241 176.117 -0.040 0.000 1.078 228 I CA 0.557 61.864 61.300 0.012 0.000 1.292 228 I CB 0.041 37.999 38.000 -0.070 0.000 1.423 228 I HN 0.917 nan 8.210 nan 0.000 0.493 229 G N 4.504 113.268 108.800 -0.059 0.000 2.522 229 G HA2 0.350 4.307 3.960 -0.005 0.000 0.304 229 G HA3 0.350 4.307 3.960 -0.005 0.000 0.304 229 G C 0.185 174.953 174.900 -0.220 0.000 1.210 229 G CA -0.265 44.735 45.100 -0.168 0.000 0.960 229 G HN 0.755 nan 8.290 nan 0.000 0.497 230 H N -1.159 117.831 119.070 -0.134 0.000 2.776 230 H HA -0.148 4.405 4.556 -0.005 0.000 0.300 230 H C 1.811 177.091 175.328 -0.081 0.000 1.161 230 H CA 0.516 56.463 56.048 -0.169 0.000 1.147 230 H CB -1.795 27.808 29.762 -0.266 0.000 1.366 230 H HN 0.316 nan 8.280 nan 0.000 0.397 231 S N 0.046 115.772 115.700 0.043 0.000 2.489 231 S HA -0.074 4.393 4.470 -0.005 0.000 0.228 231 S C 1.663 176.296 174.600 0.055 0.000 0.995 231 S CA 0.742 58.974 58.200 0.054 0.000 0.934 231 S CB 0.154 63.338 63.200 -0.027 0.000 0.771 231 S HN 0.665 nan 8.310 nan 0.000 0.522 232 D N 0.836 121.261 120.400 0.041 0.000 2.363 232 D HA -0.050 4.587 4.640 -0.005 0.000 0.226 232 D C 0.378 176.705 176.300 0.044 0.000 1.020 232 D CA 0.334 54.363 54.000 0.048 0.000 0.892 232 D CB -0.295 40.537 40.800 0.054 0.000 0.900 232 D HN 0.111 nan 8.370 nan 0.000 0.531 233 D N -0.046 120.371 120.400 0.029 0.000 2.363 233 D HA 0.003 4.641 4.640 -0.005 0.000 0.226 233 D C 0.171 176.485 176.300 0.023 0.000 1.020 233 D CA 0.629 54.631 54.000 0.003 0.000 0.892 233 D CB 0.333 41.109 40.800 -0.040 0.000 0.900 233 D HN 0.194 nan 8.370 nan 0.000 0.531 234 T N -1.010 113.576 114.554 0.052 0.000 2.903 234 T HA 0.202 4.549 4.350 -0.005 0.000 0.299 234 T C -0.612 174.130 174.700 0.070 0.000 1.093 234 T CA -0.756 61.379 62.100 0.058 0.000 1.002 234 T CB 1.562 70.479 68.868 0.081 0.000 1.127 234 T HN -0.317 nan 8.240 nan 0.000 0.488 235 D N 1.686 122.121 120.400 0.059 0.000 2.368 235 D HA 0.119 4.756 4.640 -0.005 0.000 0.218 235 D C -0.161 176.180 176.300 0.067 0.000 1.112 235 D CA -0.088 53.947 54.000 0.059 0.000 0.834 235 D CB 0.375 41.203 40.800 0.047 0.000 0.953 235 D HN 0.512 nan 8.370 nan 0.000 0.505 236 D N 1.356 121.809 120.400 0.089 0.000 2.398 236 D HA 0.010 4.647 4.640 -0.005 0.000 0.250 236 D C 1.305 177.680 176.300 0.125 0.000 1.287 236 D CA -0.073 53.991 54.000 0.106 0.000 0.992 236 D CB 0.241 41.108 40.800 0.112 0.000 1.071 236 D HN 0.128 nan 8.370 nan 0.000 0.514 237 L N 2.119 123.388 121.223 0.077 0.000 2.465 237 L HA -0.080 4.257 4.340 -0.005 0.000 0.224 237 L C 2.260 179.157 176.870 0.045 0.000 1.145 237 L CA 0.174 55.045 54.840 0.051 0.000 0.834 237 L CB -0.052 42.036 42.059 0.049 0.000 0.944 237 L HN 0.248 nan 8.230 nan 0.000 0.451 238 S N -0.763 114.980 115.700 0.071 0.000 2.345 238 S HA -0.205 4.262 4.470 -0.005 0.000 0.219 238 S C 1.846 176.491 174.600 0.075 0.000 1.031 238 S CA 1.009 59.248 58.200 0.065 0.000 0.984 238 S CB -0.291 62.950 63.200 0.068 0.000 0.874 238 S HN 0.463 nan 8.310 nan 0.000 0.451 239 Y N 2.521 122.806 120.300 -0.025 0.000 2.114 239 Y HA -0.161 4.387 4.550 -0.003 0.000 0.282 239 Y C 1.820 177.684 175.900 -0.059 0.000 1.165 239 Y CA 1.443 59.519 58.100 -0.040 0.000 1.148 239 Y CB -0.638 37.799 38.460 -0.038 0.000 0.972 239 Y HN 0.168 nan 8.280 nan 0.000 0.504 240 L N -0.517 120.548 121.223 -0.263 0.000 2.109 240 L HA -0.150 4.187 4.340 -0.005 0.000 0.207 240 L C 2.522 179.196 176.870 -0.328 0.000 1.086 240 L CA 1.807 56.415 54.840 -0.386 0.000 0.760 240 L CB -1.113 40.829 42.059 -0.196 0.000 0.910 240 L HN 0.388 nan 8.230 nan 0.000 0.437 241 T N -3.317 111.102 114.554 -0.223 0.000 2.942 241 T HA -0.032 4.316 4.350 -0.005 0.000 0.265 241 T C 1.974 176.513 174.700 -0.269 0.000 1.062 241 T CA 0.759 62.672 62.100 -0.312 0.000 1.139 241 T CB -0.676 68.159 68.868 -0.054 0.000 0.883 241 T HN 0.339 nan 8.240 nan 0.000 0.468 242 G N 2.236 110.948 108.800 -0.146 0.000 2.491 242 G HA2 -0.149 3.809 3.960 -0.005 0.000 0.218 242 G HA3 -0.149 3.809 3.960 -0.005 0.000 0.218 242 G C 1.488 176.326 174.900 -0.104 0.000 1.180 242 G CA 1.070 46.120 45.100 -0.084 0.000 0.774 242 G HN 0.519 nan 8.290 nan 0.000 0.562 243 L N 0.720 121.828 121.223 -0.192 0.000 1.989 243 L HA -0.099 4.239 4.340 -0.005 0.000 0.211 243 L C 3.483 180.326 176.870 -0.045 0.000 1.071 243 L CA 1.219 55.982 54.840 -0.128 0.000 0.749 243 L CB -0.630 41.237 42.059 -0.321 0.000 0.890 243 L HN 0.312 nan 8.230 nan 0.000 0.431 244 A N 0.152 122.808 122.820 -0.275 0.000 1.917 244 A HA -0.267 4.051 4.320 -0.005 0.000 0.219 244 A C 2.518 179.928 177.584 -0.291 0.000 1.182 244 A CA 2.096 53.887 52.037 -0.410 0.000 0.633 244 A CB -0.883 17.561 19.000 -0.926 0.000 0.819 244 A HN 0.447 nan 8.150 nan 0.000 0.448 245 A N -0.422 122.238 122.820 -0.266 0.000 1.978 245 A HA -0.165 4.152 4.320 -0.005 0.000 0.220 245 A C 2.143 179.770 177.584 0.071 0.000 1.170 245 A CA 1.583 53.662 52.037 0.069 0.000 0.636 245 A CB -0.407 18.650 19.000 0.095 0.000 0.810 245 A HN 0.573 nan 8.150 nan 0.000 0.448 246 R N -1.584 118.953 120.500 0.061 0.000 2.313 246 R HA 0.207 4.545 4.340 -0.005 0.000 0.199 246 R C 1.275 177.552 176.300 -0.037 0.000 0.958 246 R CA 0.578 56.726 56.100 0.080 0.000 1.047 246 R CB -0.061 30.367 30.300 0.215 0.000 0.955 246 R HN 0.697 nan 8.270 nan 0.000 0.481 247 G N -0.627 108.146 108.800 -0.045 0.000 2.159 247 G HA2 -0.284 3.674 3.960 -0.005 0.000 0.227 247 G HA3 -0.284 3.674 3.960 -0.005 0.000 0.227 247 G C -0.207 174.546 174.900 -0.245 0.000 0.986 247 G CA -0.511 44.510 45.100 -0.133 0.000 0.651 247 G HN 0.224 nan 8.290 nan 0.000 0.523 248 Y N 0.182 120.453 120.300 -0.048 0.000 2.357 248 Y HA 0.519 5.067 4.550 -0.004 0.000 0.340 248 Y C 1.179 177.019 175.900 -0.100 0.000 1.260 248 Y CA -0.602 57.464 58.100 -0.057 0.000 1.425 248 Y CB 0.487 38.908 38.460 -0.064 0.000 1.326 248 Y HN 0.005 nan 8.280 nan 0.000 0.580 249 L N 2.746 123.984 121.223 0.025 0.000 2.326 249 L HA 0.303 4.640 4.340 -0.005 0.000 0.278 249 L C -0.438 176.372 176.870 -0.101 0.000 1.092 249 L CA -0.641 54.130 54.840 -0.114 0.000 0.810 249 L CB 1.022 42.880 42.059 -0.336 0.000 1.153 249 L HN 0.333 nan 8.230 nan 0.000 0.439 250 V N 2.088 121.925 119.914 -0.128 0.000 2.347 250 V HA 0.493 4.610 4.120 -0.005 0.000 0.280 250 V C 0.694 176.715 176.094 -0.123 0.000 1.021 250 V CA -0.743 61.481 62.300 -0.127 0.000 0.847 250 V CB 1.431 33.170 31.823 -0.141 0.000 0.990 250 V HN 0.917 nan 8.190 nan 0.000 0.444 251 G N 5.444 114.178 108.800 -0.110 0.000 2.393 251 G HA2 0.533 4.490 3.960 -0.005 0.000 0.311 251 G HA3 0.533 4.490 3.960 -0.005 0.000 0.311 251 G C -0.352 174.515 174.900 -0.055 0.000 1.067 251 G CA -0.424 44.620 45.100 -0.094 0.000 1.000 251 G HN 0.683 nan 8.290 nan 0.000 0.422 252 L N 3.383 124.583 121.223 -0.039 0.000 2.407 252 L HA 0.276 4.613 4.340 -0.005 0.000 0.261 252 L C 0.055 176.929 176.870 0.006 0.000 1.108 252 L CA -0.569 54.268 54.840 -0.005 0.000 0.995 252 L CB 0.738 42.801 42.059 0.008 0.000 1.349 252 L HN 0.683 nan 8.230 nan 0.000 0.423 253 D N -0.547 119.858 120.400 0.008 0.000 2.513 253 D HA 0.043 4.680 4.640 -0.005 0.000 0.222 253 D C 0.877 177.198 176.300 0.034 0.000 1.210 253 D CA -0.292 53.711 54.000 0.005 0.000 0.825 253 D CB 0.418 41.182 40.800 -0.061 0.000 1.037 253 D HN 0.188 nan 8.370 nan 0.000 0.506 254 R N 0.442 120.972 120.500 0.051 0.000 2.776 254 R HA 0.295 4.632 4.340 -0.005 0.000 0.391 254 R C 1.060 177.510 176.300 0.250 0.000 1.116 254 R CA -0.383 55.781 56.100 0.107 0.000 1.056 254 R CB 0.301 30.486 30.300 -0.192 0.000 1.369 254 R HN 0.020 nan 8.270 nan 0.000 0.590 255 M N 1.523 121.235 119.600 0.187 0.000 2.113 255 M HA -0.143 4.334 4.480 -0.005 0.000 0.255 255 M C -0.734 175.657 176.300 0.152 0.000 1.073 255 M CA 2.185 57.606 55.300 0.201 0.000 1.091 255 M CB -1.301 31.410 32.600 0.186 0.000 1.309 255 M HN 0.039 nan 8.290 nan 0.000 0.407 256 P HA -0.046 nan 4.420 nan 0.000 0.249 256 P C -0.378 176.801 177.300 -0.201 0.000 1.229 256 P CA 0.450 63.138 63.100 -0.686 0.000 0.788 256 P CB -0.447 30.574 31.700 -1.131 0.000 1.072 257 Y N 0.815 121.122 120.300 0.013 0.000 2.624 257 Y HA 0.308 4.855 4.550 -0.004 0.000 0.354 257 Y C 1.000 177.051 175.900 0.251 0.000 1.051 257 Y CA 0.507 58.636 58.100 0.048 0.000 1.377 257 Y CB 0.154 38.519 38.460 -0.159 0.000 1.168 257 Y HN -0.123 nan 8.280 nan 0.000 0.525 258 S N 1.907 117.955 115.700 0.580 0.000 2.571 258 S HA 0.694 5.161 4.470 -0.005 0.000 0.284 258 S C 0.171 175.007 174.600 0.393 0.000 1.128 258 S CA -0.436 58.037 58.200 0.455 0.000 0.970 258 S CB 0.970 64.338 63.200 0.280 0.000 1.039 258 S HN 0.641 nan 8.310 nan 0.000 0.485 259 A N 4.930 127.923 122.820 0.288 0.000 2.411 259 A HA 0.406 4.723 4.320 -0.005 0.000 0.251 259 A C 0.374 177.967 177.584 0.015 0.000 1.317 259 A CA -0.238 51.816 52.037 0.028 0.000 0.904 259 A CB -0.661 18.404 19.000 0.108 0.000 0.993 259 A HN 0.799 nan 8.150 nan 0.000 0.504 260 I N 0.260 120.859 120.570 0.050 0.000 2.587 260 I HA 0.304 4.471 4.170 -0.005 0.000 0.284 260 I C 1.475 177.596 176.117 0.006 0.000 1.134 260 I CA 1.287 62.607 61.300 0.035 0.000 1.410 260 I CB 0.433 38.463 38.000 0.049 0.000 1.392 260 I HN 0.444 nan 8.210 nan 0.000 0.545 261 G N 5.180 113.979 108.800 -0.001 0.000 2.201 261 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.212 261 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.212 261 G C 0.235 175.117 174.900 -0.030 0.000 0.994 261 G CA -0.388 44.704 45.100 -0.013 0.000 0.644 261 G HN 0.518 nan 8.290 nan 0.000 0.508 262 L N 0.366 121.564 121.223 -0.041 0.000 3.289 262 L HA 0.452 4.789 4.340 -0.005 0.000 0.291 262 L C 1.465 178.322 176.870 -0.023 0.000 1.279 262 L CA -0.081 54.725 54.840 -0.057 0.000 1.025 262 L CB 1.073 43.053 42.059 -0.132 0.000 1.413 262 L HN 0.036 nan 8.230 nan 0.000 0.593 263 E N 0.604 120.801 120.200 -0.005 0.000 2.338 263 E HA -0.089 4.258 4.350 -0.005 0.000 0.197 263 E C 2.215 178.819 176.600 0.007 0.000 1.007 263 E CA 0.997 57.403 56.400 0.009 0.000 0.849 263 E CB -0.100 29.608 29.700 0.012 0.000 0.774 263 E HN 0.451 nan 8.360 nan 0.000 0.506 264 G N 0.400 109.200 108.800 -0.001 0.000 2.498 264 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.219 264 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.219 264 G C 0.328 175.228 174.900 0.001 0.000 1.119 264 G CA 0.586 45.685 45.100 -0.001 0.000 0.766 264 G HN 0.140 nan 8.290 nan 0.000 0.552 265 D N -0.372 120.030 120.400 0.003 0.000 2.461 265 D HA 0.564 5.202 4.640 -0.005 0.000 0.240 265 D C 1.197 177.517 176.300 0.034 0.000 1.094 265 D CA -0.122 53.884 54.000 0.009 0.000 0.868 265 D CB 1.200 41.999 40.800 -0.003 0.000 1.062 265 D HN -0.027 nan 8.370 nan 0.000 0.530 266 A N 2.835 125.673 122.820 0.030 0.000 1.898 266 A HA -0.133 4.184 4.320 -0.005 0.000 0.216 266 A C 2.066 179.701 177.584 0.084 0.000 1.181 266 A CA 1.883 53.947 52.037 0.046 0.000 0.620 266 A CB -0.388 18.627 19.000 0.026 0.000 0.819 266 A HN 0.588 nan 8.150 nan 0.000 0.442 267 S N 0.269 116.012 115.700 0.072 0.000 2.368 267 S HA 0.069 4.537 4.470 -0.005 0.000 0.224 267 S C 2.133 176.928 174.600 0.324 0.000 1.029 267 S CA 1.176 59.462 58.200 0.143 0.000 0.988 267 S CB -0.750 62.405 63.200 -0.075 0.000 0.838 267 S HN 0.877 nan 8.310 nan 0.000 0.462 268 A N 1.850 124.817 122.820 0.244 0.000 1.940 268 A HA 0.088 4.405 4.320 -0.005 0.000 0.219 268 A C 2.293 180.068 177.584 0.317 0.000 1.176 268 A CA 1.373 53.586 52.037 0.293 0.000 0.631 268 A CB -0.854 18.174 19.000 0.047 0.000 0.814 268 A HN 0.533 nan 8.150 nan 0.000 0.446 269 L N -1.082 120.260 121.223 0.197 0.000 2.056 269 L HA -0.144 4.193 4.340 -0.005 0.000 0.207 269 L C 3.004 179.994 176.870 0.200 0.000 1.078 269 L CA 1.051 55.998 54.840 0.177 0.000 0.749 269 L CB -0.371 41.751 42.059 0.105 0.000 0.901 269 L HN 0.449 nan 8.230 nan 0.000 0.433 270 A N -0.589 122.350 122.820 0.199 0.000 2.015 270 A HA -0.198 4.120 4.320 -0.005 0.000 0.219 270 A C 2.040 179.711 177.584 0.145 0.000 1.163 270 A CA 1.474 53.608 52.037 0.162 0.000 0.646 270 A CB -0.382 18.725 19.000 0.177 0.000 0.806 270 A HN 0.391 nan 8.150 nan 0.000 0.448 271 L N -2.103 119.249 121.223 0.215 0.000 2.062 271 L HA 0.212 4.549 4.340 -0.005 0.000 0.202 271 L C 2.135 179.060 176.870 0.093 0.000 1.079 271 L CA 1.754 56.645 54.840 0.086 0.000 0.755 271 L CB -0.665 41.497 42.059 0.172 0.000 0.913 271 L HN 0.297 nan 8.230 nan 0.000 0.445 272 F N 0.519 120.584 119.950 0.192 0.000 2.259 272 F HA 0.253 4.777 4.527 -0.005 0.000 0.298 272 F C 1.736 177.631 175.800 0.158 0.000 1.088 272 F CA 0.929 59.085 58.000 0.260 0.000 1.358 272 F CB -0.786 38.342 39.000 0.214 0.000 1.040 272 F HN 0.374 nan 8.300 nan 0.000 0.505 273 G N 0.062 109.023 108.800 0.269 0.000 2.750 273 G HA2 -0.258 3.700 3.960 -0.005 0.000 0.228 273 G HA3 -0.258 3.700 3.960 -0.005 0.000 0.228 273 G C 0.426 175.425 174.900 0.166 0.000 1.367 273 G CA 0.003 45.203 45.100 0.165 0.000 0.871 273 G HN 0.424 nan 8.290 nan 0.000 0.560 274 T N -2.377 112.245 114.554 0.113 0.000 3.200 274 T HA 0.526 4.873 4.350 -0.005 0.000 0.284 274 T C 0.693 175.442 174.700 0.081 0.000 1.009 274 T CA 0.159 62.315 62.100 0.093 0.000 0.907 274 T CB 0.265 69.172 68.868 0.064 0.000 1.120 274 T HN 0.678 nan 8.240 nan 0.000 0.534 275 R N 2.018 122.575 120.500 0.095 0.000 2.428 275 R HA 0.617 4.954 4.340 -0.005 0.000 0.294 275 R C 0.322 176.681 176.300 0.097 0.000 1.000 275 R CA -0.452 55.694 56.100 0.077 0.000 0.960 275 R CB 1.248 31.590 30.300 0.071 0.000 1.076 275 R HN 0.435 nan 8.270 nan 0.000 0.475 276 S N 2.216 117.946 115.700 0.050 0.000 2.603 276 S HA 0.046 4.513 4.470 -0.005 0.000 0.268 276 S C 1.358 176.008 174.600 0.084 0.000 1.317 276 S CA -0.918 57.301 58.200 0.032 0.000 1.012 276 S CB 0.495 63.626 63.200 -0.116 0.000 0.926 276 S HN 0.922 nan 8.310 nan 0.000 0.539 277 W N 1.195 122.526 121.300 0.053 0.000 2.374 277 W HA -0.182 4.475 4.660 -0.005 0.000 0.288 277 W C 1.079 177.559 176.519 -0.066 0.000 1.218 277 W CA 1.105 58.487 57.345 0.061 0.000 1.245 277 W CB -1.116 28.463 29.460 0.200 0.000 1.126 277 W HN 0.654 nan 8.180 nan 0.000 0.545 278 Q N 1.232 120.595 119.800 -0.729 0.000 2.084 278 Q HA -0.131 4.206 4.340 -0.005 0.000 0.202 278 Q C 2.353 178.184 176.000 -0.282 0.000 0.978 278 Q CA 3.306 58.530 55.803 -0.964 0.000 0.844 278 Q CB -0.976 27.114 28.738 -1.081 0.000 0.898 278 Q HN 0.159 nan 8.270 nan 0.000 0.426 279 T N 0.472 114.946 114.554 -0.132 0.000 2.684 279 T HA -0.166 4.181 4.350 -0.005 0.000 0.267 279 T C 1.674 176.405 174.700 0.053 0.000 1.036 279 T CA 1.466 63.563 62.100 -0.005 0.000 1.148 279 T CB -0.158 68.714 68.868 0.007 0.000 0.863 279 T HN 0.254 nan 8.240 nan 0.000 0.436 280 R N 0.987 121.537 120.500 0.083 0.000 2.083 280 R HA -0.006 4.331 4.340 -0.005 0.000 0.237 280 R C 2.833 179.214 176.300 0.134 0.000 1.137 280 R CA 1.415 57.587 56.100 0.120 0.000 0.951 280 R CB -0.551 29.849 30.300 0.167 0.000 0.851 280 R HN 0.362 nan 8.270 nan 0.000 0.434 281 A N 1.261 124.174 122.820 0.155 0.000 1.972 281 A HA -0.108 4.209 4.320 -0.005 0.000 0.219 281 A C 2.186 179.925 177.584 0.259 0.000 1.169 281 A CA 1.061 53.222 52.037 0.206 0.000 0.635 281 A CB -0.536 18.579 19.000 0.191 0.000 0.810 281 A HN 0.196 nan 8.150 nan 0.000 0.446 282 L N -0.496 120.877 121.223 0.249 0.000 2.127 282 L HA -0.219 4.119 4.340 -0.005 0.000 0.211 282 L C 2.425 179.378 176.870 0.138 0.000 1.089 282 L CA 0.955 55.929 54.840 0.223 0.000 0.757 282 L CB -0.550 41.611 42.059 0.170 0.000 0.899 282 L HN 0.425 nan 8.230 nan 0.000 0.434 283 L N -0.529 120.763 121.223 0.114 0.000 2.079 283 L HA -0.260 4.077 4.340 -0.005 0.000 0.210 283 L C 2.451 179.369 176.870 0.079 0.000 1.081 283 L CA 1.385 56.275 54.840 0.084 0.000 0.752 283 L CB -0.494 41.606 42.059 0.069 0.000 0.896 283 L HN 0.240 nan 8.230 nan 0.000 0.433 284 I N -0.045 120.581 120.570 0.094 0.000 2.127 284 I HA -0.334 3.833 4.170 -0.005 0.000 0.241 284 I C 2.746 178.908 176.117 0.076 0.000 1.075 284 I CA 1.512 62.859 61.300 0.078 0.000 1.334 284 I CB -0.383 37.672 38.000 0.092 0.000 1.040 284 I HN 0.231 nan 8.210 nan 0.000 0.405 285 K N 1.253 121.710 120.400 0.095 0.000 2.063 285 K HA -0.215 4.103 4.320 -0.005 0.000 0.208 285 K C 2.225 178.858 176.600 0.055 0.000 1.048 285 K CA 1.569 57.895 56.287 0.065 0.000 0.928 285 K CB -0.149 32.387 32.500 0.060 0.000 0.713 285 K HN 0.314 nan 8.250 nan 0.000 0.442 286 A N 1.355 124.215 122.820 0.066 0.000 1.883 286 A HA -0.162 4.156 4.320 -0.005 0.000 0.217 286 A C 2.129 179.761 177.584 0.080 0.000 1.186 286 A CA 1.495 53.570 52.037 0.063 0.000 0.624 286 A CB -0.668 18.371 19.000 0.065 0.000 0.822 286 A HN 0.328 nan 8.150 nan 0.000 0.444 287 L N -0.762 120.516 121.223 0.091 0.000 2.046 287 L HA -0.170 4.167 4.340 -0.005 0.000 0.208 287 L C 2.517 179.467 176.870 0.133 0.000 1.077 287 L CA 1.256 56.182 54.840 0.144 0.000 0.747 287 L CB -0.562 41.561 42.059 0.107 0.000 0.896 287 L HN 0.373 nan 8.230 nan 0.000 0.432 288 I N 0.048 120.662 120.570 0.074 0.000 2.163 288 I HA -0.315 3.852 4.170 -0.005 0.000 0.243 288 I C 1.936 178.056 176.117 0.005 0.000 1.085 288 I CA 1.303 62.624 61.300 0.035 0.000 1.347 288 I CB -0.400 37.613 38.000 0.021 0.000 1.044 288 I HN 0.257 nan 8.210 nan 0.000 0.408 289 D N 0.670 121.078 120.400 0.014 0.000 2.309 289 D HA -0.119 4.519 4.640 -0.005 0.000 0.212 289 D C 1.847 178.135 176.300 -0.020 0.000 0.968 289 D CA 0.974 54.972 54.000 -0.004 0.000 0.882 289 D CB -0.137 40.667 40.800 0.008 0.000 0.918 289 D HN 0.338 nan 8.370 nan 0.000 0.503 290 R N -0.894 119.602 120.500 -0.006 0.000 2.427 290 R HA 0.305 4.642 4.340 -0.005 0.000 0.262 290 R C 1.030 177.133 176.300 -0.327 0.000 0.943 290 R CA 0.395 56.461 56.100 -0.056 0.000 1.081 290 R CB 0.753 31.117 30.300 0.107 0.000 1.166 290 R HN 0.078 nan 8.270 nan 0.000 0.534 291 G N 0.201 108.835 108.800 -0.276 0.000 2.141 291 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.231 291 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.231 291 G C -0.036 174.624 174.900 -0.400 0.000 0.984 291 G CA -0.357 44.524 45.100 -0.366 0.000 0.660 291 G HN 0.353 nan 8.290 nan 0.000 0.525 292 Y N 1.014 121.304 120.300 -0.015 0.000 2.708 292 Y HA 0.238 4.785 4.550 -0.004 0.000 0.287 292 Y C 2.220 178.104 175.900 -0.027 0.000 1.145 292 Y CA 0.068 58.156 58.100 -0.021 0.000 1.249 292 Y CB 0.180 38.628 38.460 -0.021 0.000 1.152 292 Y HN 0.514 nan 8.280 nan 0.000 0.532 293 K N -0.917 119.521 120.400 0.064 0.000 2.160 293 K HA -0.197 4.120 4.320 -0.005 0.000 0.206 293 K C 0.332 176.944 176.600 0.020 0.000 1.047 293 K CA 2.136 58.441 56.287 0.030 0.000 0.930 293 K CB -0.039 32.461 32.500 -0.001 0.000 0.720 293 K HN 0.105 nan 8.250 nan 0.000 0.450 294 D N 0.408 120.826 120.400 0.029 0.000 2.349 294 D HA 0.005 4.642 4.640 -0.005 0.000 0.224 294 D C 1.095 177.399 176.300 0.007 0.000 1.029 294 D CA 0.365 54.371 54.000 0.011 0.000 0.879 294 D CB 0.266 41.074 40.800 0.012 0.000 0.906 294 D HN 0.189 nan 8.370 nan 0.000 0.528 295 R N 0.143 120.662 120.500 0.031 0.000 2.427 295 R HA 0.296 4.633 4.340 -0.005 0.000 0.262 295 R C 0.286 176.550 176.300 -0.059 0.000 0.943 295 R CA -0.150 55.945 56.100 -0.009 0.000 1.081 295 R CB 0.848 31.154 30.300 0.011 0.000 1.166 295 R HN 0.197 nan 8.270 nan 0.000 0.534 296 I N 1.626 122.162 120.570 -0.056 0.000 2.404 296 I HA 0.342 4.509 4.170 -0.005 0.000 0.293 296 I C -0.272 175.778 176.117 -0.112 0.000 0.992 296 I CA -0.671 60.587 61.300 -0.071 0.000 1.149 296 I CB 1.672 39.652 38.000 -0.033 0.000 1.315 296 I HN -0.266 nan 8.210 nan 0.000 0.446 297 L N 6.480 127.622 121.223 -0.135 0.000 2.365 297 L HA 0.669 5.006 4.340 -0.005 0.000 0.273 297 L C -0.863 175.952 176.870 -0.091 0.000 1.000 297 L CA -0.943 53.811 54.840 -0.144 0.000 0.819 297 L CB 2.340 44.260 42.059 -0.231 0.000 1.284 297 L HN 0.251 nan 8.230 nan 0.000 0.418 298 V N 1.454 121.322 119.914 -0.077 0.000 2.604 298 V HA 0.752 4.870 4.120 -0.005 0.000 0.305 298 V C -0.228 175.849 176.094 -0.028 0.000 1.043 298 V CA -0.225 62.044 62.300 -0.051 0.000 0.888 298 V CB 1.907 33.694 31.823 -0.059 0.000 0.995 298 V HN 0.871 nan 8.190 nan 0.000 0.429 299 S N 0.731 116.415 115.700 -0.026 0.000 2.724 299 S HA 0.520 4.987 4.470 -0.005 0.000 0.278 299 S C -0.200 174.375 174.600 -0.042 0.000 1.190 299 S CA -0.326 57.876 58.200 0.004 0.000 0.860 299 S CB 1.339 64.621 63.200 0.136 0.000 1.206 299 S HN 0.891 nan 8.310 nan 0.000 0.507 300 H N 0.413 119.596 119.070 0.188 0.000 2.695 300 H HA 0.379 4.932 4.556 -0.005 0.000 0.267 300 H C -0.088 175.448 175.328 0.346 0.000 0.973 300 H CA 0.567 56.758 56.048 0.238 0.000 1.223 300 H CB 0.263 30.151 29.762 0.210 0.000 1.442 300 H HN 0.588 nan 8.280 nan 0.000 0.478 301 D N -0.577 120.085 120.400 0.435 0.000 2.800 301 D HA -0.204 4.433 4.640 -0.005 0.000 0.232 301 D C -0.470 176.083 176.300 0.422 0.000 1.137 301 D CA 0.264 54.500 54.000 0.394 0.000 0.718 301 D CB -1.088 39.788 40.800 0.126 0.000 1.084 301 D HN 0.466 nan 8.370 nan 0.000 0.432 302 W N -0.394 120.965 121.300 0.098 0.000 2.141 302 W HA 0.485 5.143 4.660 -0.005 0.000 0.354 302 W C 0.090 176.451 176.519 -0.264 0.000 1.297 302 W CA -0.400 56.864 57.345 -0.135 0.000 1.380 302 W CB 0.530 29.796 29.460 -0.324 0.000 1.168 302 W HN 0.060 nan 8.180 nan 0.000 0.639 303 L N 0.210 120.893 121.223 -0.901 0.000 2.600 303 L HA 0.438 4.775 4.340 -0.005 0.000 0.257 303 L C -0.551 175.779 176.870 -0.901 0.000 1.048 303 L CA -0.681 53.691 54.840 -0.781 0.000 0.869 303 L CB 0.584 42.305 42.059 -0.563 0.000 1.482 303 L HN 0.287 nan 8.230 nan 0.000 0.408 304 F N -0.515 119.390 119.950 -0.075 0.000 2.720 304 F HA 0.705 5.229 4.527 -0.004 0.000 0.301 304 F C 1.112 176.925 175.800 0.022 0.000 1.103 304 F CA -0.156 57.844 58.000 0.000 0.000 1.291 304 F CB 0.899 39.916 39.000 0.029 0.000 1.086 304 F HN 0.681 nan 8.300 nan 0.000 0.592 305 G N -0.737 108.127 108.800 0.106 0.000 2.690 305 G HA2 0.500 4.457 3.960 -0.005 0.000 0.293 305 G HA3 0.500 4.457 3.960 -0.005 0.000 0.293 305 G C -2.053 173.034 174.900 0.311 0.000 1.399 305 G CA -0.351 44.904 45.100 0.258 0.000 0.890 305 G HN -0.172 nan 8.290 nan 0.000 0.485 306 F N 2.309 122.461 119.950 0.336 0.000 3.167 306 F HA 0.334 4.858 4.527 -0.005 0.000 0.389 306 F C 1.048 176.962 175.800 0.190 0.000 1.233 306 F CA -1.499 56.590 58.000 0.149 0.000 1.238 306 F CB 1.143 40.162 39.000 0.031 0.000 1.971 306 F HN 0.468 nan 8.300 nan 0.000 0.651 307 S N -0.184 115.720 115.700 0.339 0.000 2.501 307 S HA -0.040 4.427 4.470 -0.005 0.000 0.220 307 S C 1.516 175.855 174.600 -0.435 0.000 0.997 307 S CA 0.762 58.746 58.200 -0.360 0.000 0.919 307 S CB -0.278 62.293 63.200 -1.048 0.000 0.778 307 S HN 0.437 nan 8.310 nan 0.000 0.523 308 S N -0.356 115.271 115.700 -0.121 0.000 2.701 308 S HA 0.277 4.744 4.470 -0.005 0.000 0.220 308 S C -0.033 174.560 174.600 -0.012 0.000 0.954 308 S CA -0.454 57.713 58.200 -0.055 0.000 0.936 308 S CB -0.598 62.684 63.200 0.136 0.000 0.777 308 S HN 0.584 nan 8.310 nan 0.000 0.518 309 Y N 1.118 121.116 120.300 -0.504 0.000 2.944 309 Y HA 0.575 5.122 4.550 -0.006 0.000 0.312 309 Y C -0.004 175.690 175.900 -0.342 0.000 1.417 309 Y CA -2.039 55.734 58.100 -0.545 0.000 1.105 309 Y CB 0.898 38.661 38.460 -1.160 0.000 1.364 309 Y HN 0.084 nan 8.280 nan 0.000 0.540 310 V N 0.316 119.764 119.914 -0.777 0.000 3.139 310 V HA 0.275 4.392 4.120 -0.005 0.000 0.307 310 V C 0.062 176.043 176.094 -0.188 0.000 1.095 310 V CA -0.544 61.485 62.300 -0.451 0.000 1.160 310 V CB -0.077 31.444 31.823 -0.503 0.000 1.003 310 V HN 0.734 nan 8.190 nan 0.000 0.489 311 T N 4.423 118.920 114.554 -0.096 0.000 2.930 311 T HA 0.188 4.535 4.350 -0.005 0.000 0.306 311 T C 0.926 175.588 174.700 -0.064 0.000 1.045 311 T CA 0.851 62.931 62.100 -0.033 0.000 1.134 311 T CB -0.081 68.766 68.868 -0.035 0.000 0.961 311 T HN 1.050 nan 8.240 nan 0.000 0.545 312 N N 0.034 118.690 118.700 -0.073 0.000 2.936 312 N HA -0.172 4.565 4.740 -0.005 0.000 0.236 312 N C 0.829 176.349 175.510 0.017 0.000 0.930 312 N CA 0.664 53.687 53.050 -0.044 0.000 0.966 312 N CB -1.393 37.067 38.487 -0.046 0.000 1.090 312 N HN 0.606 nan 8.380 nan 0.000 0.592 313 I N 0.606 121.197 120.570 0.035 0.000 2.315 313 I HA -0.157 4.010 4.170 -0.005 0.000 0.251 313 I C 2.231 178.445 176.117 0.161 0.000 1.125 313 I CA 1.549 62.917 61.300 0.114 0.000 1.392 313 I CB -0.102 37.980 38.000 0.137 0.000 1.065 313 I HN 0.291 nan 8.210 nan 0.000 0.424 314 M N 0.270 119.956 119.600 0.143 0.000 2.213 314 M HA -0.188 4.289 4.480 -0.005 0.000 0.263 314 M C 1.603 177.976 176.300 0.121 0.000 1.062 314 M CA 1.681 57.062 55.300 0.136 0.000 1.105 314 M CB -0.560 32.134 32.600 0.155 0.000 1.385 314 M HN 0.240 nan 8.290 nan 0.000 0.417 315 D N -0.850 119.604 120.400 0.090 0.000 2.117 315 D HA -0.120 4.517 4.640 -0.005 0.000 0.198 315 D C 2.118 178.470 176.300 0.086 0.000 0.982 315 D CA 1.394 55.440 54.000 0.077 0.000 0.828 315 D CB -0.537 40.286 40.800 0.040 0.000 0.967 315 D HN 0.264 nan 8.370 nan 0.000 0.464 316 V N 1.192 121.158 119.914 0.086 0.000 2.295 316 V HA -0.256 3.861 4.120 -0.005 0.000 0.246 316 V C 2.577 178.745 176.094 0.123 0.000 1.049 316 V CA 1.453 63.790 62.300 0.061 0.000 1.024 316 V CB -0.479 31.374 31.823 0.050 0.000 0.648 316 V HN 0.168 nan 8.190 nan 0.000 0.447 317 M N -0.209 119.541 119.600 0.250 0.000 2.117 317 M HA -0.194 4.283 4.480 -0.005 0.000 0.262 317 M C 1.937 178.527 176.300 0.483 0.000 1.065 317 M CA 1.852 57.397 55.300 0.408 0.000 1.114 317 M CB -0.617 31.994 32.600 0.018 0.000 1.361 317 M HN 0.316 nan 8.290 nan 0.000 0.408 318 D N -0.227 120.374 120.400 0.336 0.000 2.219 318 D HA -0.081 4.557 4.640 -0.005 0.000 0.205 318 D C 2.060 178.471 176.300 0.185 0.000 0.970 318 D CA 0.971 55.159 54.000 0.314 0.000 0.851 318 D CB -0.213 40.727 40.800 0.232 0.000 0.943 318 D HN 0.327 nan 8.370 nan 0.000 0.488 319 R N 0.077 120.656 120.500 0.132 0.000 2.073 319 R HA 0.049 4.386 4.340 -0.005 0.000 0.229 319 R C 2.469 178.802 176.300 0.055 0.000 1.120 319 R CA 0.560 56.701 56.100 0.068 0.000 0.967 319 R CB -0.171 30.148 30.300 0.032 0.000 0.862 319 R HN 0.209 nan 8.270 nan 0.000 0.436 320 I N 0.505 121.115 120.570 0.066 0.000 2.315 320 I HA -0.214 3.953 4.170 -0.005 0.000 0.248 320 I C 0.574 176.701 176.117 0.018 0.000 1.117 320 I CA 0.955 62.279 61.300 0.040 0.000 1.404 320 I CB -0.043 37.973 38.000 0.028 0.000 1.071 320 I HN 0.120 nan 8.210 nan 0.000 0.419 321 N N 0.059 118.772 118.700 0.022 0.000 2.725 321 N HA 0.174 4.912 4.740 -0.005 0.000 0.248 321 N C -2.155 173.260 175.510 -0.158 0.000 1.402 321 N CA -1.575 51.332 53.050 -0.239 0.000 0.766 321 N CB 0.852 38.866 38.487 -0.787 0.000 1.223 321 N HN -0.199 nan 8.380 nan 0.000 0.515 322 P HA 0.026 nan 4.420 nan 0.000 0.226 322 P C 0.318 177.606 177.300 -0.020 0.000 1.153 322 P CA 0.786 63.890 63.100 0.007 0.000 0.777 322 P CB 0.459 32.165 31.700 0.010 0.000 0.794 323 D N -0.724 119.657 120.400 -0.033 0.000 2.347 323 D HA 0.020 4.657 4.640 -0.005 0.000 0.215 323 D C 1.672 177.935 176.300 -0.061 0.000 0.976 323 D CA 1.148 55.193 54.000 0.076 0.000 0.884 323 D CB -0.187 40.685 40.800 0.120 0.000 0.915 323 D HN 0.081 nan 8.370 nan 0.000 0.526 324 G N 1.512 110.051 108.800 -0.436 0.000 2.622 324 G HA2 -0.390 3.567 3.960 -0.005 0.000 0.307 324 G HA3 -0.390 3.567 3.960 -0.005 0.000 0.307 324 G C 0.893 175.255 174.900 -0.897 0.000 1.226 324 G CA 0.546 45.142 45.100 -0.840 0.000 0.997 324 G HN 0.310 nan 8.290 nan 0.000 0.551 325 M N 1.811 121.095 119.600 -0.527 0.000 2.618 325 M HA 0.314 4.792 4.480 -0.005 0.000 0.240 325 M C 2.393 178.506 176.300 -0.312 0.000 1.123 325 M CA 0.990 55.878 55.300 -0.686 0.000 1.060 325 M CB 0.178 32.677 32.600 -0.168 0.000 1.535 325 M HN 0.625 nan 8.290 nan 0.000 0.507 326 A N -0.465 122.211 122.820 -0.239 0.000 2.251 326 A HA 0.004 4.321 4.320 -0.005 0.000 0.209 326 A C 1.699 179.243 177.584 -0.067 0.000 1.187 326 A CA 0.101 51.994 52.037 -0.239 0.000 0.823 326 A CB -0.612 18.014 19.000 -0.623 0.000 0.846 326 A HN 0.511 nan 8.150 nan 0.000 0.486 327 F N 0.325 120.216 119.950 -0.098 0.000 2.134 327 F HA -0.148 4.377 4.527 -0.004 0.000 0.299 327 F C 2.083 177.836 175.800 -0.078 0.000 1.097 327 F CA 1.934 59.861 58.000 -0.123 0.000 1.264 327 F CB -0.170 38.718 39.000 -0.188 0.000 1.001 327 F HN 0.051 nan 8.300 nan 0.000 0.479 328 V N 2.187 122.236 119.914 0.226 0.000 2.233 328 V HA -0.227 3.890 4.120 -0.005 0.000 0.247 328 V C -0.394 175.662 176.094 -0.063 0.000 1.050 328 V CA 2.566 64.828 62.300 -0.063 0.000 1.010 328 V CB -1.892 29.865 31.823 -0.111 0.000 0.637 328 V HN 0.246 nan 8.190 nan 0.000 0.444 329 P HA -0.085 nan 4.420 nan 0.000 0.221 329 P C 1.823 179.037 177.300 -0.143 0.000 1.150 329 P CA 1.360 64.413 63.100 -0.078 0.000 0.800 329 P CB 0.046 31.545 31.700 -0.336 0.000 0.787 330 L N -1.477 119.611 121.223 -0.225 0.000 2.162 330 L HA 0.007 4.344 4.340 -0.005 0.000 0.205 330 L C 2.788 179.480 176.870 -0.297 0.000 1.086 330 L CA 1.116 55.817 54.840 -0.232 0.000 0.778 330 L CB -0.289 41.642 42.059 -0.213 0.000 0.928 330 L HN -0.123 nan 8.230 nan 0.000 0.446 331 R N -1.275 118.892 120.500 -0.554 0.000 2.197 331 R HA 0.146 4.483 4.340 -0.005 0.000 0.188 331 R C 2.117 178.108 176.300 -0.514 0.000 1.015 331 R CA 0.606 56.254 56.100 -0.753 0.000 1.132 331 R CB -0.420 28.835 30.300 -1.742 0.000 1.134 331 R HN 0.054 nan 8.270 nan 0.000 0.560 332 V N 2.512 122.082 119.914 -0.574 0.000 2.307 332 V HA -0.178 3.939 4.120 -0.005 0.000 0.245 332 V C 2.482 178.642 176.094 0.111 0.000 1.045 332 V CA 1.454 63.683 62.300 -0.118 0.000 1.024 332 V CB -0.387 31.381 31.823 -0.092 0.000 0.651 332 V HN 0.123 nan 8.190 nan 0.000 0.449 333 I N 0.202 120.799 120.570 0.044 0.000 2.179 333 I HA -0.112 4.055 4.170 -0.005 0.000 0.242 333 I C 0.123 176.306 176.117 0.109 0.000 1.088 333 I CA 1.819 63.178 61.300 0.098 0.000 1.357 333 I CB -2.688 35.383 38.000 0.117 0.000 1.051 333 I HN 0.340 nan 8.210 nan 0.000 0.409 334 P HA -0.196 nan 4.420 nan 0.000 0.216 334 P C 2.006 179.404 177.300 0.163 0.000 1.153 334 P CA 1.216 64.372 63.100 0.094 0.000 0.848 334 P CB -0.238 31.498 31.700 0.061 0.000 0.787 335 F N 0.478 120.480 119.950 0.088 0.000 2.063 335 F HA -0.254 4.270 4.527 -0.005 0.000 0.298 335 F C 1.937 177.788 175.800 0.085 0.000 1.109 335 F CA 1.695 59.779 58.000 0.139 0.000 1.212 335 F CB -0.944 38.240 39.000 0.307 0.000 0.973 335 F HN -0.243 nan 8.300 nan 0.000 0.480 336 L N -0.280 121.068 121.223 0.210 0.000 2.056 336 L HA -0.199 4.138 4.340 -0.005 0.000 0.207 336 L C 2.752 179.607 176.870 -0.025 0.000 1.078 336 L CA 1.479 56.351 54.840 0.053 0.000 0.749 336 L CB -0.739 41.397 42.059 0.127 0.000 0.901 336 L HN 0.087 nan 8.230 nan 0.000 0.433 337 R N 0.361 120.870 120.500 0.015 0.000 2.091 337 R HA -0.190 4.147 4.340 -0.005 0.000 0.238 337 R C 2.117 178.394 176.300 -0.038 0.000 1.136 337 R CA 1.671 57.769 56.100 -0.004 0.000 0.959 337 R CB -0.069 30.241 30.300 0.018 0.000 0.856 337 R HN 0.435 nan 8.270 nan 0.000 0.437 338 E N -0.233 119.933 120.200 -0.056 0.000 2.274 338 E HA -0.112 4.235 4.350 -0.005 0.000 0.194 338 E C 1.404 177.918 176.600 -0.142 0.000 0.996 338 E CA 0.629 56.980 56.400 -0.082 0.000 0.840 338 E CB 0.242 29.903 29.700 -0.065 0.000 0.772 338 E HN 0.061 nan 8.360 nan 0.000 0.491 339 K N -0.417 119.852 120.400 -0.219 0.000 2.525 339 K HA 0.047 4.364 4.320 -0.005 0.000 0.192 339 K C 1.092 177.621 176.600 -0.119 0.000 1.029 339 K CA 0.756 56.913 56.287 -0.217 0.000 1.029 339 K CB 0.606 32.917 32.500 -0.314 0.000 0.814 339 K HN 0.283 nan 8.250 nan 0.000 0.503 340 G N 0.683 109.433 108.800 -0.084 0.000 2.159 340 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.227 340 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.227 340 G C 0.104 174.981 174.900 -0.038 0.000 0.986 340 G CA 0.050 45.119 45.100 -0.052 0.000 0.651 340 G HN 0.099 nan 8.290 nan 0.000 0.523 341 V N 2.269 122.162 119.914 -0.035 0.000 2.485 341 V HA 0.319 4.436 4.120 -0.005 0.000 0.287 341 V C -1.151 174.936 176.094 -0.012 0.000 1.022 341 V CA -0.745 61.544 62.300 -0.018 0.000 1.067 341 V CB 0.707 32.528 31.823 -0.004 0.000 0.967 341 V HN 0.217 nan 8.190 nan 0.000 0.479 342 P HA 0.216 nan 4.420 nan 0.000 0.271 342 P C -2.134 175.164 177.300 -0.004 0.000 1.218 342 P CA -1.640 61.455 63.100 -0.009 0.000 0.780 342 P CB 0.192 31.885 31.700 -0.011 0.000 0.901 343 P HA -0.202 nan 4.420 nan 0.000 0.216 343 P C 1.321 178.622 177.300 0.001 0.000 1.150 343 P CA 1.575 64.678 63.100 0.006 0.000 0.837 343 P CB -0.190 31.515 31.700 0.009 0.000 0.786 344 E N -0.781 119.417 120.200 -0.003 0.000 2.153 344 E HA -0.134 4.213 4.350 -0.005 0.000 0.194 344 E C 1.623 178.214 176.600 -0.015 0.000 0.988 344 E CA 1.504 57.900 56.400 -0.007 0.000 0.811 344 E CB -1.924 27.771 29.700 -0.008 0.000 0.746 344 E HN 0.231 nan 8.360 nan 0.000 0.466 345 T N 2.209 116.754 114.554 -0.015 0.000 2.777 345 T HA -0.001 4.346 4.350 -0.005 0.000 0.266 345 T C 2.155 176.839 174.700 -0.027 0.000 1.040 345 T CA 0.901 62.989 62.100 -0.019 0.000 1.141 345 T CB -0.215 68.644 68.868 -0.015 0.000 0.868 345 T HN 0.082 nan 8.240 nan 0.000 0.444 346 L N 0.845 122.055 121.223 -0.021 0.000 2.046 346 L HA -0.069 4.268 4.340 -0.005 0.000 0.208 346 L C 3.096 179.924 176.870 -0.070 0.000 1.077 346 L CA 1.197 56.017 54.840 -0.033 0.000 0.747 346 L CB -0.750 41.308 42.059 -0.000 0.000 0.896 346 L HN 0.239 nan 8.230 nan 0.000 0.432 347 A N 0.522 123.316 122.820 -0.045 0.000 1.908 347 A HA -0.161 4.156 4.320 -0.005 0.000 0.218 347 A C 2.414 179.952 177.584 -0.077 0.000 1.181 347 A CA 1.863 53.867 52.037 -0.055 0.000 0.627 347 A CB -1.316 17.675 19.000 -0.014 0.000 0.818 347 A HN 0.452 nan 8.150 nan 0.000 0.445 348 G N -0.796 107.970 108.800 -0.056 0.000 2.422 348 G HA2 -0.108 3.850 3.960 -0.005 0.000 0.218 348 G HA3 -0.108 3.850 3.960 -0.005 0.000 0.218 348 G C 1.493 176.347 174.900 -0.077 0.000 1.146 348 G CA 1.259 46.327 45.100 -0.053 0.000 0.769 348 G HN 0.336 nan 8.290 nan 0.000 0.547 349 V N 1.368 121.225 119.914 -0.095 0.000 2.379 349 V HA -0.110 4.007 4.120 -0.005 0.000 0.245 349 V C 3.156 179.136 176.094 -0.189 0.000 1.044 349 V CA 2.344 64.575 62.300 -0.115 0.000 1.036 349 V CB -0.444 31.322 31.823 -0.095 0.000 0.664 349 V HN 0.645 nan 8.190 nan 0.000 0.453 350 T N -3.894 110.483 114.554 -0.296 0.000 3.065 350 T HA 0.121 4.468 4.350 -0.005 0.000 0.252 350 T C 1.346 175.801 174.700 -0.408 0.000 1.099 350 T CA 0.930 62.706 62.100 -0.539 0.000 1.063 350 T CB 0.721 68.890 68.868 -1.165 0.000 0.948 350 T HN 0.219 nan 8.240 nan 0.000 0.506 351 V N 0.731 120.515 119.914 -0.218 0.000 3.001 351 V HA 0.455 4.572 4.120 -0.005 0.000 0.228 351 V C 2.983 179.047 176.094 -0.050 0.000 1.204 351 V CA 0.531 62.774 62.300 -0.095 0.000 1.247 351 V CB -0.824 30.974 31.823 -0.042 0.000 1.093 351 V HN 0.448 nan 8.190 nan 0.000 0.504 352 A N 0.917 123.708 122.820 -0.047 0.000 1.902 352 A HA -0.194 4.123 4.320 -0.005 0.000 0.217 352 A C 1.943 179.516 177.584 -0.017 0.000 1.181 352 A CA 2.238 54.260 52.037 -0.025 0.000 0.623 352 A CB -0.688 18.298 19.000 -0.024 0.000 0.818 352 A HN 0.583 nan 8.150 nan 0.000 0.443 353 N N 0.075 118.754 118.700 -0.036 0.000 2.084 353 N HA -0.070 4.667 4.740 -0.005 0.000 0.190 353 N C -0.857 174.662 175.510 0.016 0.000 1.030 353 N CA 1.666 54.700 53.050 -0.026 0.000 0.849 353 N CB -1.614 36.833 38.487 -0.066 0.000 1.012 353 N HN 0.308 nan 8.380 nan 0.000 0.423 354 P HA -0.022 nan 4.420 nan 0.000 0.218 354 P C 0.995 178.358 177.300 0.105 0.000 1.149 354 P CA 1.349 64.498 63.100 0.081 0.000 0.817 354 P CB -0.044 31.680 31.700 0.041 0.000 0.785 355 A N 0.014 122.863 122.820 0.049 0.000 1.877 355 A HA -0.217 4.100 4.320 -0.005 0.000 0.216 355 A C 2.447 180.052 177.584 0.035 0.000 1.186 355 A CA 1.713 53.768 52.037 0.029 0.000 0.620 355 A CB -1.239 17.766 19.000 0.010 0.000 0.822 355 A HN 0.019 nan 8.150 nan 0.000 0.443 356 R N -1.928 118.600 120.500 0.047 0.000 2.081 356 R HA -0.151 4.186 4.340 -0.005 0.000 0.235 356 R C 1.971 178.327 176.300 0.094 0.000 1.131 356 R CA 1.789 57.919 56.100 0.050 0.000 0.960 356 R CB -0.425 29.900 30.300 0.043 0.000 0.856 356 R HN 0.494 nan 8.270 nan 0.000 0.436 357 F N 1.150 121.074 119.950 -0.044 0.000 2.075 357 F HA -0.134 4.390 4.527 -0.005 0.000 0.297 357 F C 1.761 177.530 175.800 -0.051 0.000 1.113 357 F CA 1.526 59.497 58.000 -0.048 0.000 1.218 357 F CB -0.451 38.524 39.000 -0.042 0.000 0.984 357 F HN -0.030 nan 8.300 nan 0.000 0.472 358 L N -0.482 120.714 121.223 -0.046 0.000 2.141 358 L HA -0.092 4.245 4.340 -0.005 0.000 0.209 358 L C 1.126 177.907 176.870 -0.148 0.000 1.094 358 L CA 0.424 55.163 54.840 -0.168 0.000 0.763 358 L CB -0.931 41.093 42.059 -0.059 0.000 0.908 358 L HN -0.112 nan 8.230 nan 0.000 0.437 359 S N 0.876 116.524 115.700 -0.088 0.000 2.515 359 S HA 0.103 4.570 4.470 -0.005 0.000 0.285 359 S C -2.135 172.404 174.600 -0.101 0.000 1.265 359 S CA -0.870 57.283 58.200 -0.077 0.000 1.079 359 S CB 0.199 63.370 63.200 -0.048 0.000 0.877 359 S HN -0.030 nan 8.310 nan 0.000 0.493 360 P HA 0.199 nan 4.420 nan 0.000 0.267 360 P C -0.301 176.952 177.300 -0.078 0.000 1.209 360 P CA 0.190 63.230 63.100 -0.100 0.000 0.763 360 P CB 0.650 32.299 31.700 -0.084 0.000 0.816 361 T N 0.000 114.505 114.554 -0.082 0.000 3.816 361 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 361 T CA 0.000 62.061 62.100 -0.064 0.000 1.349 361 T CB 0.000 68.829 68.868 -0.065 0.000 0.612 361 T HN 0.000 nan 8.240 nan 0.000 0.658