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 1v59_1_B DATA FIRST_RESID 1 DATA SEQUENCE TINKSHDVVI IGGGPAGYVA AIKAAQLGFN TACVEKRGKL GGTcLNVGcI DATA SEQUENCE PSKALLNNSH LFHQMHTEAQ KRGIDVNGDI KINVANFQKA KDDAVKQLTG DATA SEQUENCE GIELLFKKNK VTYYKGNGSF EDETKIRVTP VDGLEGTVKE DHILDVKNII DATA SEQUENCE VATGSEVTPF PGIEIDEEKI VSSTGALSLK EIPKRLTIIG GGIIGLEMGS DATA SEQUENCE VYSRLGSKVT VVEFQPQIGA SMDGEVAKAT QKFLKKQGLD FKLSTKVISA DATA SEQUENCE KRNDDKNVVE IVVEDTKTNK QENLEAEVLL VAVGRRPYIA GLGAEKIGLE DATA SEQUENCE VDKRGRLVID DQFNSKFPHI KVVGDVTFGP MLAHKAEEEG IAAVEMLKTG DATA SEQUENCE HGHVNYNNIP SVMYSHPEVA WVGKTEEQLK EAGIDYKIGK FPFAANSRAK DATA SEQUENCE TNQDTEGFVK ILIDSKTERI LGAHIIGPNA GEMIAEAGLA LEYGASAEDV DATA SEQUENCE ARVCHAHPTL SEAFKEANMA AYDKAIHC 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.632 174.700 -0.114 0.000 1.109 1 T CA 0.000 62.058 62.100 -0.070 0.000 1.349 1 T CB 0.000 68.840 68.868 -0.046 0.000 0.612 2 I N 1.991 122.446 120.570 -0.192 0.000 2.802 2 I HA 0.492 4.664 4.170 0.004 0.000 0.298 2 I C -1.128 174.870 176.117 -0.198 0.000 1.176 2 I CA -0.854 60.315 61.300 -0.218 0.000 1.025 2 I CB 2.063 39.873 38.000 -0.317 0.000 1.243 2 I HN 0.662 nan 8.210 nan 0.000 0.424 3 N N 6.007 124.636 118.700 -0.119 0.000 2.509 3 N HA 0.440 5.182 4.740 0.004 0.000 0.287 3 N C -1.308 174.174 175.510 -0.048 0.000 1.121 3 N CA -0.791 52.217 53.050 -0.071 0.000 0.977 3 N CB 0.968 39.426 38.487 -0.049 0.000 1.167 3 N HN 0.301 nan 8.380 nan 0.000 0.476 4 K N 0.762 121.156 120.400 -0.011 0.000 2.532 4 K HA 0.469 4.792 4.320 0.004 0.000 0.265 4 K C -1.409 175.155 176.600 -0.059 0.000 0.948 4 K CA -0.656 55.632 56.287 0.001 0.000 0.842 4 K CB 2.222 34.829 32.500 0.179 0.000 1.392 4 K HN 0.402 nan 8.250 nan 0.000 0.436 5 S N 0.790 116.360 115.700 -0.217 0.000 2.526 5 S HA 0.674 5.146 4.470 0.004 0.000 0.293 5 S C -1.294 173.025 174.600 -0.468 0.000 1.092 5 S CA -0.709 57.369 58.200 -0.203 0.000 0.980 5 S CB 1.202 64.337 63.200 -0.108 0.000 1.048 5 S HN 0.579 nan 8.310 nan 0.000 0.483 6 H N -0.208 118.899 119.070 0.062 0.000 3.016 6 H HA 0.344 4.902 4.556 0.004 0.000 0.362 6 H C -0.232 175.128 175.328 0.052 0.000 1.233 6 H CA -0.788 55.298 56.048 0.064 0.000 1.124 6 H CB 1.044 30.851 29.762 0.076 0.000 1.850 6 H HN 0.378 nan 8.280 nan 0.000 0.549 7 D N 0.255 120.776 120.400 0.201 0.000 2.137 7 D HA 0.022 4.664 4.640 0.004 0.000 0.202 7 D C 0.072 176.402 176.300 0.048 0.000 0.970 7 D CA 1.178 55.268 54.000 0.150 0.000 0.837 7 D CB 0.594 41.564 40.800 0.284 0.000 0.981 7 D HN 0.054 nan 8.370 nan 0.000 0.475 8 V N 0.660 120.588 119.914 0.022 0.000 2.709 8 V HA 0.411 4.533 4.120 0.004 0.000 0.308 8 V C -0.682 175.378 176.094 -0.056 0.000 1.062 8 V CA -0.938 61.308 62.300 -0.090 0.000 0.901 8 V CB 3.008 34.670 31.823 -0.267 0.000 1.003 8 V HN -0.148 nan 8.190 nan 0.000 0.425 9 V N 5.981 125.860 119.914 -0.059 0.000 2.525 9 V HA 0.605 4.727 4.120 0.004 0.000 0.299 9 V C -1.066 174.983 176.094 -0.075 0.000 1.034 9 V CA -0.432 61.827 62.300 -0.068 0.000 0.863 9 V CB 1.621 33.423 31.823 -0.035 0.000 0.999 9 V HN 0.679 nan 8.190 nan 0.000 0.423 10 I N 7.679 128.206 120.570 -0.072 0.000 2.336 10 I HA 0.432 4.604 4.170 0.004 0.000 0.292 10 I C -0.130 175.970 176.117 -0.028 0.000 0.991 10 I CA -0.641 60.627 61.300 -0.053 0.000 1.227 10 I CB 1.481 39.455 38.000 -0.044 0.000 1.366 10 I HN 0.401 nan 8.210 nan 0.000 0.466 11 I N 5.263 125.808 120.570 -0.041 0.000 2.287 11 I HA 0.574 4.746 4.170 0.004 0.000 0.290 11 I C 0.708 176.833 176.117 0.013 0.000 1.069 11 I CA -0.097 61.184 61.300 -0.031 0.000 1.237 11 I CB 0.044 37.989 38.000 -0.092 0.000 1.418 11 I HN 0.776 nan 8.210 nan 0.000 0.481 12 G N 3.759 112.588 108.800 0.047 0.000 2.931 12 G HA2 0.142 4.104 3.960 0.004 0.000 0.675 12 G HA3 0.142 4.104 3.960 0.004 0.000 0.675 12 G C 0.001 174.951 174.900 0.084 0.000 1.339 12 G CA -0.512 44.623 45.100 0.060 0.000 0.866 12 G HN 0.825 nan 8.290 nan 0.000 0.616 13 G N 0.234 109.090 108.800 0.092 0.000 3.805 13 G HA2 0.650 4.612 3.960 0.004 0.000 0.290 13 G HA3 0.650 4.612 3.960 0.004 0.000 0.290 13 G C 0.873 175.868 174.900 0.158 0.000 1.077 13 G CA 1.013 46.187 45.100 0.123 0.000 0.852 13 G HN 1.262 nan 8.290 nan 0.000 0.531 14 G N 0.507 109.381 108.800 0.124 0.000 2.508 14 G HA2 0.438 4.400 3.960 0.004 0.000 0.278 14 G HA3 0.438 4.400 3.960 0.004 0.000 0.278 14 G C -0.962 174.021 174.900 0.139 0.000 1.389 14 G CA -0.905 44.277 45.100 0.137 0.000 1.050 14 G HN -0.046 nan 8.290 nan 0.000 0.522 15 P HA -0.229 nan 4.420 nan 0.000 0.217 15 P C 2.071 179.177 177.300 -0.324 0.000 1.158 15 P CA 2.781 65.767 63.100 -0.189 0.000 0.887 15 P CB 0.096 31.750 31.700 -0.076 0.000 0.792 16 A N -0.844 121.873 122.820 -0.172 0.000 1.872 16 A HA -0.006 4.316 4.320 0.004 0.000 0.214 16 A C 2.491 179.979 177.584 -0.160 0.000 1.187 16 A CA 1.976 53.912 52.037 -0.170 0.000 0.614 16 A CB -1.747 17.183 19.000 -0.115 0.000 0.826 16 A HN 0.286 nan 8.150 nan 0.000 0.442 17 G N -0.804 107.947 108.800 -0.083 0.000 2.394 17 G HA2 -0.173 3.790 3.960 0.004 0.000 0.214 17 G HA3 -0.173 3.790 3.960 0.004 0.000 0.214 17 G C 1.540 176.474 174.900 0.057 0.000 1.176 17 G CA 1.299 46.390 45.100 -0.014 0.000 0.786 17 G HN 0.801 nan 8.290 nan 0.000 0.533 18 Y N 0.518 120.857 120.300 0.065 0.000 2.337 18 Y HA 0.189 4.741 4.550 0.004 0.000 0.293 18 Y C 2.296 178.294 175.900 0.163 0.000 1.123 18 Y CA 0.674 58.893 58.100 0.198 0.000 1.201 18 Y CB -0.598 37.876 38.460 0.023 0.000 1.011 18 Y HN -0.005 nan 8.280 nan 0.000 0.545 19 V N 1.258 120.861 119.914 -0.517 0.000 2.453 19 V HA -0.197 3.925 4.120 0.004 0.000 0.247 19 V C 2.820 178.839 176.094 -0.126 0.000 1.048 19 V CA 1.607 63.697 62.300 -0.351 0.000 1.049 19 V CB -1.250 30.297 31.823 -0.459 0.000 0.672 19 V HN 0.626 nan 8.190 nan 0.000 0.457 20 A N 0.033 122.777 122.820 -0.126 0.000 1.930 20 A HA -0.070 4.252 4.320 0.004 0.000 0.217 20 A C 2.409 179.958 177.584 -0.059 0.000 1.175 20 A CA 1.912 53.893 52.037 -0.093 0.000 0.627 20 A CB -0.622 18.310 19.000 -0.114 0.000 0.815 20 A HN 0.539 nan 8.150 nan 0.000 0.443 21 A N 0.094 122.890 122.820 -0.039 0.000 1.873 21 A HA -0.056 4.266 4.320 0.004 0.000 0.215 21 A C 2.114 179.645 177.584 -0.088 0.000 1.186 21 A CA 1.452 53.422 52.037 -0.112 0.000 0.616 21 A CB -0.596 18.258 19.000 -0.243 0.000 0.823 21 A HN 0.478 nan 8.150 nan 0.000 0.442 22 I N -0.705 119.882 120.570 0.027 0.000 2.208 22 I HA -0.263 3.910 4.170 0.004 0.000 0.245 22 I C 2.558 178.696 176.117 0.034 0.000 1.097 22 I CA 1.908 63.246 61.300 0.064 0.000 1.363 22 I CB -0.215 37.885 38.000 0.166 0.000 1.051 22 I HN 0.258 nan 8.210 nan 0.000 0.413 23 K N 1.540 121.956 120.400 0.025 0.000 2.057 23 K HA -0.094 4.228 4.320 0.004 0.000 0.206 23 K C 2.052 178.698 176.600 0.076 0.000 1.050 23 K CA 1.678 57.985 56.287 0.033 0.000 0.935 23 K CB -0.411 32.095 32.500 0.010 0.000 0.715 23 K HN 0.269 nan 8.250 nan 0.000 0.439 24 A N 0.409 123.280 122.820 0.084 0.000 1.933 24 A HA -0.053 4.269 4.320 0.004 0.000 0.218 24 A C 2.345 180.077 177.584 0.248 0.000 1.175 24 A CA 2.016 54.191 52.037 0.230 0.000 0.628 24 A CB -0.982 18.061 19.000 0.071 0.000 0.814 24 A HN 0.410 nan 8.150 nan 0.000 0.444 25 A N -0.772 122.103 122.820 0.093 0.000 1.930 25 A HA -0.167 4.155 4.320 0.004 0.000 0.217 25 A C 2.091 179.692 177.584 0.028 0.000 1.175 25 A CA 1.498 53.564 52.037 0.049 0.000 0.627 25 A CB -0.506 18.485 19.000 -0.014 0.000 0.815 25 A HN 0.643 nan 8.150 nan 0.000 0.443 26 Q N -0.513 119.305 119.800 0.030 0.000 2.224 26 Q HA 0.036 4.378 4.340 0.004 0.000 0.203 26 Q C 1.482 177.477 176.000 -0.008 0.000 0.970 26 Q CA 0.862 56.672 55.803 0.012 0.000 0.865 26 Q CB -0.209 28.541 28.738 0.020 0.000 0.922 26 Q HN 0.629 nan 8.270 nan 0.000 0.445 27 L N -0.736 120.490 121.223 0.006 0.000 2.599 27 L HA 0.117 4.459 4.340 0.004 0.000 0.230 27 L C 1.024 177.743 176.870 -0.251 0.000 1.141 27 L CA 0.481 55.277 54.840 -0.073 0.000 0.877 27 L CB -0.017 42.052 42.059 0.017 0.000 1.009 27 L HN 0.440 nan 8.230 nan 0.000 0.447 28 G N -0.638 108.059 108.800 -0.172 0.000 2.176 28 G HA2 -0.271 3.691 3.960 0.004 0.000 0.232 28 G HA3 -0.271 3.691 3.960 0.004 0.000 0.232 28 G C 0.077 174.840 174.900 -0.228 0.000 0.986 28 G CA -0.549 44.419 45.100 -0.220 0.000 0.643 28 G HN 0.142 nan 8.290 nan 0.000 0.522 29 F N 1.186 121.131 119.950 -0.008 0.000 2.389 29 F HA 0.484 5.013 4.527 0.003 0.000 0.337 29 F C 0.848 176.650 175.800 0.005 0.000 1.112 29 F CA -1.195 56.806 58.000 0.001 0.000 1.192 29 F CB 0.726 39.725 39.000 -0.002 0.000 1.185 29 F HN 0.026 nan 8.300 nan 0.000 0.552 30 N N 1.988 120.832 118.700 0.240 0.000 2.399 30 N HA 0.081 4.824 4.740 0.004 0.000 0.259 30 N C -1.032 174.591 175.510 0.189 0.000 1.160 30 N CA 0.160 53.316 53.050 0.177 0.000 0.946 30 N CB 0.292 38.878 38.487 0.166 0.000 1.156 30 N HN 0.592 nan 8.380 nan 0.000 0.489 31 T N 1.712 116.320 114.554 0.089 0.000 2.888 31 T HA 0.792 5.144 4.350 0.004 0.000 0.284 31 T C -0.490 174.086 174.700 -0.205 0.000 1.017 31 T CA -0.669 61.409 62.100 -0.036 0.000 1.022 31 T CB 1.653 70.483 68.868 -0.064 0.000 1.013 31 T HN 0.575 nan 8.240 nan 0.000 0.465 32 A N 0.781 123.423 122.820 -0.296 0.000 2.475 32 A HA 0.760 5.083 4.320 0.004 0.000 0.301 32 A C -0.869 176.593 177.584 -0.203 0.000 1.059 32 A CA -0.755 51.050 52.037 -0.387 0.000 0.710 32 A CB 1.424 20.021 19.000 -0.672 0.000 1.288 32 A HN 0.992 nan 8.150 nan 0.000 0.408 33 C N 1.905 121.129 119.300 -0.127 0.000 2.482 33 C HA 0.757 5.219 4.460 0.004 0.000 0.317 33 C C -0.977 174.127 174.990 0.191 0.000 1.197 33 C CA -0.241 58.786 59.018 0.015 0.000 1.432 33 C CB 0.471 28.217 27.740 0.011 0.000 2.062 33 C HN 0.778 nan 8.230 nan 0.000 0.471 34 V N 5.176 125.189 119.914 0.165 0.000 2.417 34 V HA 0.660 4.782 4.120 0.004 0.000 0.291 34 V C -0.451 175.747 176.094 0.173 0.000 1.024 34 V CA -0.099 62.315 62.300 0.188 0.000 0.861 34 V CB 1.462 33.330 31.823 0.074 0.000 0.985 34 V HN 0.874 nan 8.190 nan 0.000 0.436 35 E N 3.766 124.106 120.200 0.234 0.000 2.290 35 E HA 0.431 4.783 4.350 0.004 0.000 0.274 35 E C 0.267 176.952 176.600 0.141 0.000 0.889 35 E CA -0.698 55.817 56.400 0.192 0.000 0.760 35 E CB 1.982 31.832 29.700 0.250 0.000 1.206 35 E HN 0.617 nan 8.360 nan 0.000 0.419 36 K N 4.184 124.632 120.400 0.081 0.000 2.334 36 K HA 0.080 4.402 4.320 0.004 0.000 0.195 36 K C 1.596 178.214 176.600 0.031 0.000 1.045 36 K CA 0.381 56.696 56.287 0.047 0.000 1.004 36 K CB 0.194 32.719 32.500 0.041 0.000 0.837 36 K HN 0.411 nan 8.250 nan 0.000 0.510 37 R N 0.884 121.401 120.500 0.027 0.000 2.148 37 R HA 0.010 4.353 4.340 0.004 0.000 0.227 37 R C 1.249 177.557 176.300 0.012 0.000 1.103 37 R CA 1.776 57.880 56.100 0.006 0.000 0.983 37 R CB -0.282 30.010 30.300 -0.015 0.000 0.874 37 R HN 0.369 nan 8.270 nan 0.000 0.451 38 G N -0.298 108.527 108.800 0.040 0.000 2.255 38 G HA2 -0.171 3.791 3.960 0.004 0.000 0.196 38 G HA3 -0.171 3.791 3.960 0.004 0.000 0.196 38 G C -0.334 174.601 174.900 0.058 0.000 0.998 38 G CA 0.041 45.162 45.100 0.034 0.000 0.656 38 G HN 0.343 nan 8.290 nan 0.000 0.490 39 K N -0.218 120.210 120.400 0.046 0.000 2.536 39 K HA 0.789 5.111 4.320 0.004 0.000 0.269 39 K C -0.205 176.352 176.600 -0.071 0.000 0.965 39 K CA -0.797 55.485 56.287 -0.008 0.000 0.860 39 K CB 1.635 34.102 32.500 -0.055 0.000 1.423 39 K HN 0.025 nan 8.250 nan 0.000 0.438 40 L N 0.390 121.478 121.223 -0.225 0.000 2.469 40 L HA 0.541 4.884 4.340 0.004 0.000 0.253 40 L C 1.472 178.157 176.870 -0.307 0.000 1.143 40 L CA 0.853 55.475 54.840 -0.363 0.000 0.804 40 L CB 0.532 42.142 42.059 -0.748 0.000 1.214 40 L HN 0.938 nan 8.230 nan 0.000 0.476 41 G N -0.679 107.956 108.800 -0.275 0.000 2.213 41 G HA2 -0.041 3.922 3.960 0.004 0.000 0.226 41 G HA3 -0.041 3.922 3.960 0.004 0.000 0.226 41 G C 0.750 175.653 174.900 0.005 0.000 0.992 41 G CA 0.292 45.308 45.100 -0.141 0.000 0.632 41 G HN 1.384 nan 8.290 nan 0.000 0.511 42 G N -0.609 108.183 108.800 -0.013 0.000 2.574 42 G HA2 -0.138 3.824 3.960 0.004 0.000 0.282 42 G HA3 -0.138 3.824 3.960 0.004 0.000 0.282 42 G C 1.156 176.042 174.900 -0.022 0.000 1.257 42 G CA 1.717 46.814 45.100 -0.006 0.000 0.956 42 G HN 1.373 nan 8.290 nan 0.000 0.560 43 T N -0.380 114.161 114.554 -0.021 0.000 2.622 43 T HA -0.232 4.120 4.350 0.004 0.000 0.266 43 T C 2.445 177.136 174.700 -0.015 0.000 1.047 43 T CA 2.575 64.660 62.100 -0.025 0.000 1.159 43 T CB -0.878 67.978 68.868 -0.021 0.000 0.863 43 T HN 0.988 nan 8.240 nan 0.000 0.422 44 c N 1.132 119.731 118.600 -0.003 0.000 2.349 44 c HA -0.137 4.436 4.570 0.004 0.000 0.274 44 c C 2.609 176.689 174.090 -0.017 0.000 1.178 44 c CA 1.298 57.627 56.329 -0.000 0.000 1.769 44 c CB -1.364 41.158 42.510 0.019 0.000 2.047 44 c HN 0.533 nan 8.230 nan 0.000 0.448 45 L N 1.264 122.475 121.223 -0.021 0.000 2.072 45 L HA 0.031 4.373 4.340 0.004 0.000 0.205 45 L C 1.942 178.777 176.870 -0.059 0.000 1.079 45 L CA 2.317 57.127 54.840 -0.050 0.000 0.752 45 L CB -1.140 40.873 42.059 -0.077 0.000 0.906 45 L HN 0.452 nan 8.230 nan 0.000 0.436 46 N N -1.089 117.579 118.700 -0.053 0.000 2.251 46 N HA -0.009 4.733 4.740 0.004 0.000 0.181 46 N C 0.804 176.290 175.510 -0.041 0.000 1.019 46 N CA 1.418 54.436 53.050 -0.052 0.000 0.862 46 N CB 0.300 38.755 38.487 -0.052 0.000 0.992 46 N HN 0.333 nan 8.380 nan 0.000 0.429 47 V N -3.743 116.152 119.914 -0.032 0.000 2.967 47 V HA 0.727 4.850 4.120 0.004 0.000 0.364 47 V C 0.319 176.407 176.094 -0.010 0.000 1.373 47 V CA -0.155 62.133 62.300 -0.021 0.000 1.193 47 V CB 0.412 32.222 31.823 -0.021 0.000 1.236 47 V HN 0.195 nan 8.190 nan 0.000 0.582 48 G N -0.339 108.453 108.800 -0.014 0.000 3.341 48 G HA2 0.166 4.128 3.960 0.004 0.000 0.186 48 G HA3 0.166 4.128 3.960 0.004 0.000 0.186 48 G C 0.930 175.824 174.900 -0.009 0.000 1.430 48 G CA 0.746 45.845 45.100 -0.001 0.000 0.961 48 G HN 0.242 nan 8.290 nan 0.000 0.767 49 c N 1.221 119.814 118.600 -0.012 0.000 2.336 49 c HA -0.102 4.470 4.570 0.004 0.000 0.275 49 c C 2.801 176.842 174.090 -0.082 0.000 1.175 49 c CA 0.872 57.178 56.329 -0.038 0.000 1.771 49 c CB -1.231 41.258 42.510 -0.036 0.000 2.030 49 c HN 0.424 nan 8.230 nan 0.000 0.442 50 I N 2.278 122.803 120.570 -0.075 0.000 2.099 50 I HA -0.110 4.062 4.170 0.004 0.000 0.239 50 I C 0.146 176.207 176.117 -0.094 0.000 1.066 50 I CA 1.643 62.888 61.300 -0.092 0.000 1.324 50 I CB -2.936 35.016 38.000 -0.079 0.000 1.037 50 I HN 0.267 nan 8.210 nan 0.000 0.401 51 P HA -0.108 nan 4.420 nan 0.000 0.217 51 P C 1.868 179.120 177.300 -0.080 0.000 1.150 51 P CA 2.043 65.093 63.100 -0.084 0.000 0.832 51 P CB -0.114 31.549 31.700 -0.061 0.000 0.787 52 S N 0.088 115.760 115.700 -0.047 0.000 2.368 52 S HA -0.112 4.361 4.470 0.004 0.000 0.224 52 S C 2.037 176.614 174.600 -0.038 0.000 1.029 52 S CA 1.087 59.276 58.200 -0.017 0.000 0.988 52 S CB -0.870 62.344 63.200 0.024 0.000 0.838 52 S HN -0.011 nan 8.310 nan 0.000 0.462 53 K N 1.936 122.281 120.400 -0.092 0.000 2.211 53 K HA 0.319 4.641 4.320 0.004 0.000 0.203 53 K C 2.270 178.813 176.600 -0.096 0.000 1.050 53 K CA 1.017 57.226 56.287 -0.130 0.000 0.945 53 K CB -0.820 31.516 32.500 -0.273 0.000 0.732 53 K HN 0.498 nan 8.250 nan 0.000 0.451 54 A N 0.576 123.326 122.820 -0.116 0.000 1.898 54 A HA -0.108 4.215 4.320 0.004 0.000 0.216 54 A C 2.006 179.486 177.584 -0.173 0.000 1.181 54 A CA 1.232 53.185 52.037 -0.139 0.000 0.620 54 A CB -0.593 18.303 19.000 -0.173 0.000 0.819 54 A HN 0.191 nan 8.150 nan 0.000 0.442 55 L N -0.822 120.284 121.223 -0.195 0.000 2.093 55 L HA -0.135 4.207 4.340 0.004 0.000 0.208 55 L C 2.559 179.461 176.870 0.053 0.000 1.085 55 L CA 0.849 55.573 54.840 -0.194 0.000 0.755 55 L CB -0.679 41.308 42.059 -0.119 0.000 0.904 55 L HN 0.354 nan 8.230 nan 0.000 0.435 56 L N -0.094 121.155 121.223 0.043 0.000 2.027 56 L HA -0.231 4.112 4.340 0.004 0.000 0.206 56 L C 2.593 179.549 176.870 0.144 0.000 1.074 56 L CA 1.427 56.329 54.840 0.104 0.000 0.745 56 L CB -0.658 41.465 42.059 0.107 0.000 0.898 56 L HN 0.415 nan 8.230 nan 0.000 0.433 57 N N 0.182 118.942 118.700 0.099 0.000 2.058 57 N HA -0.210 4.532 4.740 0.004 0.000 0.191 57 N C 1.562 177.180 175.510 0.179 0.000 1.037 57 N CA 1.565 54.693 53.050 0.130 0.000 0.848 57 N CB -0.030 38.494 38.487 0.061 0.000 1.021 57 N HN 0.335 nan 8.380 nan 0.000 0.422 58 N N 0.678 119.468 118.700 0.150 0.000 2.188 58 N HA -0.113 4.629 4.740 0.004 0.000 0.184 58 N C 1.924 177.645 175.510 0.351 0.000 1.018 58 N CA 1.412 54.603 53.050 0.235 0.000 0.858 58 N CB -0.499 38.110 38.487 0.203 0.000 0.989 58 N HN 0.414 nan 8.380 nan 0.000 0.426 59 S N 0.033 115.954 115.700 0.368 0.000 2.402 59 S HA -0.153 4.320 4.470 0.004 0.000 0.229 59 S C 1.838 176.614 174.600 0.293 0.000 1.021 59 S CA 0.748 59.096 58.200 0.247 0.000 0.974 59 S CB -0.640 62.633 63.200 0.123 0.000 0.800 59 S HN 0.466 nan 8.310 nan 0.000 0.484 60 H N 0.990 120.166 119.070 0.177 0.000 2.326 60 H HA 0.011 4.570 4.556 0.004 0.000 0.301 60 H C 1.872 177.286 175.328 0.144 0.000 1.081 60 H CA 1.527 57.664 56.048 0.149 0.000 1.334 60 H CB -0.147 29.658 29.762 0.071 0.000 1.385 60 H HN 0.329 nan 8.280 nan 0.000 0.504 61 L N 0.512 121.751 121.223 0.026 0.000 2.046 61 L HA -0.161 4.181 4.340 0.004 0.000 0.208 61 L C 2.616 179.481 176.870 -0.008 0.000 1.077 61 L CA 1.495 56.295 54.840 -0.067 0.000 0.747 61 L CB -1.327 40.760 42.059 0.047 0.000 0.896 61 L HN 0.291 nan 8.230 nan 0.000 0.432 62 F N -0.120 119.829 119.950 -0.002 0.000 2.095 62 F HA -0.318 4.211 4.527 0.004 0.000 0.298 62 F C 2.814 178.632 175.800 0.031 0.000 1.104 62 F CA 2.125 60.135 58.000 0.017 0.000 1.232 62 F CB -0.451 38.555 39.000 0.010 0.000 0.987 62 F HN 0.315 nan 8.300 nan 0.000 0.475 63 H N 0.103 119.186 119.070 0.021 0.000 2.352 63 H HA -0.142 4.416 4.556 0.004 0.000 0.299 63 H C 2.120 177.326 175.328 -0.203 0.000 1.097 63 H CA 2.310 58.303 56.048 -0.091 0.000 1.311 63 H CB -0.388 29.390 29.762 0.027 0.000 1.377 63 H HN 0.270 nan 8.280 nan 0.000 0.504 64 Q N 0.018 119.550 119.800 -0.448 0.000 2.084 64 Q HA -0.108 4.235 4.340 0.004 0.000 0.202 64 Q C 2.538 178.334 176.000 -0.341 0.000 0.978 64 Q CA 1.634 57.151 55.803 -0.477 0.000 0.844 64 Q CB -0.288 28.185 28.738 -0.442 0.000 0.898 64 Q HN 0.605 nan 8.270 nan 0.000 0.426 65 M N -0.622 118.806 119.600 -0.287 0.000 2.296 65 M HA -0.141 4.341 4.480 0.004 0.000 0.265 65 M C 1.994 178.121 176.300 -0.289 0.000 1.064 65 M CA 1.070 56.223 55.300 -0.245 0.000 1.109 65 M CB -0.301 32.180 32.600 -0.199 0.000 1.396 65 M HN 0.221 nan 8.290 nan 0.000 0.430 66 H N -0.185 118.600 119.070 -0.474 0.000 2.497 66 H HA 0.031 4.589 4.556 0.004 0.000 0.282 66 H C 1.663 176.814 175.328 -0.295 0.000 1.003 66 H CA 1.954 57.734 56.048 -0.447 0.000 1.307 66 H CB 0.527 29.866 29.762 -0.706 0.000 1.437 66 H HN 0.421 nan 8.280 nan 0.000 0.544 67 T N -3.154 111.307 114.554 -0.156 0.000 3.087 67 T HA 0.157 4.509 4.350 0.004 0.000 0.283 67 T C 0.630 175.230 174.700 -0.167 0.000 0.956 67 T CA -0.408 61.621 62.100 -0.117 0.000 0.894 67 T CB 0.507 69.329 68.868 -0.077 0.000 1.160 67 T HN 0.080 nan 8.240 nan 0.000 0.532 68 E N 0.552 120.619 120.200 -0.221 0.000 2.630 68 E HA 0.487 4.840 4.350 0.004 0.000 0.218 68 E C 1.641 178.158 176.600 -0.139 0.000 0.977 68 E CA 0.471 56.767 56.400 -0.174 0.000 1.038 68 E CB 0.828 30.400 29.700 -0.214 0.000 1.051 68 E HN 0.550 nan 8.360 nan 0.000 0.487 69 A N 1.300 124.033 122.820 -0.145 0.000 1.874 69 A HA -0.144 4.178 4.320 0.004 0.000 0.214 69 A C 2.186 179.715 177.584 -0.090 0.000 1.189 69 A CA 0.989 52.954 52.037 -0.119 0.000 0.615 69 A CB -0.212 18.707 19.000 -0.135 0.000 0.830 69 A HN 0.050 nan 8.150 nan 0.000 0.443 70 Q N 0.828 120.574 119.800 -0.089 0.000 2.077 70 Q HA -0.249 4.093 4.340 0.004 0.000 0.206 70 Q C 1.733 177.703 176.000 -0.051 0.000 0.989 70 Q CA 2.366 58.129 55.803 -0.067 0.000 0.853 70 Q CB -0.221 28.479 28.738 -0.063 0.000 0.907 70 Q HN 0.739 nan 8.270 nan 0.000 0.418 71 K N -0.398 119.973 120.400 -0.050 0.000 2.555 71 K HA -0.034 4.288 4.320 0.004 0.000 0.193 71 K C 1.253 177.833 176.600 -0.034 0.000 1.032 71 K CA 0.836 57.102 56.287 -0.036 0.000 1.004 71 K CB 0.012 32.494 32.500 -0.030 0.000 0.804 71 K HN 0.080 nan 8.250 nan 0.000 0.496 72 R N -0.044 120.431 120.500 -0.043 0.000 2.472 72 R HA 0.190 4.532 4.340 0.004 0.000 0.279 72 R C 0.207 176.487 176.300 -0.034 0.000 0.953 72 R CA 0.398 56.475 56.100 -0.038 0.000 1.088 72 R CB 0.742 31.014 30.300 -0.048 0.000 1.197 72 R HN 0.475 nan 8.270 nan 0.000 0.536 73 G N 1.829 110.608 108.800 -0.034 0.000 2.132 73 G HA2 -0.237 3.726 3.960 0.004 0.000 0.234 73 G HA3 -0.237 3.726 3.960 0.004 0.000 0.234 73 G C 0.034 174.912 174.900 -0.036 0.000 0.989 73 G CA -0.284 44.798 45.100 -0.030 0.000 0.676 73 G HN 0.243 nan 8.290 nan 0.000 0.522 74 I N 1.568 122.110 120.570 -0.047 0.000 2.359 74 I HA 0.323 4.496 4.170 0.004 0.000 0.284 74 I C -0.900 175.180 176.117 -0.060 0.000 1.018 74 I CA -0.834 60.434 61.300 -0.053 0.000 1.173 74 I CB 1.310 39.273 38.000 -0.062 0.000 1.326 74 I HN -0.105 nan 8.210 nan 0.000 0.462 75 D N 6.458 126.826 120.400 -0.052 0.000 2.232 75 D HA 0.328 4.970 4.640 0.004 0.000 0.242 75 D C -0.424 175.840 176.300 -0.061 0.000 1.093 75 D CA -0.142 53.824 54.000 -0.056 0.000 0.845 75 D CB 2.747 43.521 40.800 -0.043 0.000 1.124 75 D HN 0.067 nan 8.370 nan 0.000 0.467 76 V N 3.725 123.593 119.914 -0.076 0.000 2.326 76 V HA 0.146 4.269 4.120 0.004 0.000 0.281 76 V C 1.384 177.435 176.094 -0.072 0.000 1.015 76 V CA -0.736 61.516 62.300 -0.079 0.000 0.823 76 V CB 0.972 32.730 31.823 -0.109 0.000 1.009 76 V HN 0.536 nan 8.190 nan 0.000 0.436 77 N N 3.149 121.817 118.700 -0.054 0.000 2.461 77 N HA 0.032 4.774 4.740 0.004 0.000 0.188 77 N C 0.886 176.370 175.510 -0.044 0.000 1.134 77 N CA 0.456 53.479 53.050 -0.045 0.000 0.878 77 N CB 0.637 39.104 38.487 -0.033 0.000 0.972 77 N HN 0.649 nan 8.380 nan 0.000 0.456 78 G N 0.208 108.977 108.800 -0.051 0.000 2.945 78 G HA2 0.182 4.144 3.960 0.004 0.000 0.156 78 G HA3 0.182 4.144 3.960 0.004 0.000 0.156 78 G C -1.170 173.696 174.900 -0.058 0.000 1.375 78 G CA -0.158 44.916 45.100 -0.044 0.000 1.039 78 G HN 0.110 nan 8.290 nan 0.000 0.586 79 D N -0.655 119.718 120.400 -0.046 0.000 2.457 79 D HA 0.466 5.108 4.640 0.004 0.000 0.240 79 D C -0.617 175.654 176.300 -0.049 0.000 1.041 79 D CA -0.468 53.504 54.000 -0.046 0.000 0.861 79 D CB 1.682 42.479 40.800 -0.004 0.000 1.394 79 D HN -0.020 nan 8.370 nan 0.000 0.473 80 I N 2.957 123.482 120.570 -0.075 0.000 2.428 80 I HA 0.257 4.430 4.170 0.004 0.000 0.279 80 I C 0.025 176.261 176.117 0.199 0.000 1.040 80 I CA -0.458 60.820 61.300 -0.037 0.000 1.171 80 I CB 0.484 38.316 38.000 -0.279 0.000 1.312 80 I HN 0.083 nan 8.210 nan 0.000 0.470 81 K N 4.609 125.141 120.400 0.220 0.000 2.203 81 K HA 0.557 4.879 4.320 0.004 0.000 0.251 81 K C -0.578 176.178 176.600 0.260 0.000 0.944 81 K CA -1.017 55.429 56.287 0.266 0.000 0.829 81 K CB 3.004 35.581 32.500 0.128 0.000 1.125 81 K HN 0.284 nan 8.250 nan 0.000 0.430 82 I N 2.141 122.774 120.570 0.105 0.000 2.371 82 I HA 0.050 4.223 4.170 0.004 0.000 0.290 82 I C -0.371 175.694 176.117 -0.087 0.000 1.028 82 I CA -0.095 61.105 61.300 -0.167 0.000 1.345 82 I CB 0.448 38.055 38.000 -0.655 0.000 1.407 82 I HN 0.506 nan 8.210 nan 0.000 0.501 83 N N 7.011 125.695 118.700 -0.027 0.000 2.949 83 N HA 0.094 4.836 4.740 0.004 0.000 0.243 83 N C 0.895 176.428 175.510 0.039 0.000 1.113 83 N CA -0.137 52.922 53.050 0.016 0.000 0.980 83 N CB 0.790 39.309 38.487 0.052 0.000 1.256 83 N HN 0.567 nan 8.380 nan 0.000 0.508 84 V N 2.634 122.546 119.914 -0.004 0.000 2.313 84 V HA -0.344 3.779 4.120 0.004 0.000 0.253 84 V C 2.426 178.604 176.094 0.141 0.000 1.070 84 V CA 2.484 64.821 62.300 0.062 0.000 1.057 84 V CB -0.915 30.924 31.823 0.026 0.000 0.653 84 V HN 0.688 nan 8.190 nan 0.000 0.450 85 A N 0.057 122.928 122.820 0.085 0.000 1.930 85 A HA -0.193 4.129 4.320 0.004 0.000 0.217 85 A C 2.040 179.670 177.584 0.077 0.000 1.175 85 A CA 1.930 54.010 52.037 0.071 0.000 0.627 85 A CB -0.534 18.492 19.000 0.044 0.000 0.815 85 A HN 0.609 nan 8.150 nan 0.000 0.443 86 N N -1.454 117.300 118.700 0.090 0.000 2.416 86 N HA -0.013 4.730 4.740 0.004 0.000 0.177 86 N C 1.353 176.930 175.510 0.113 0.000 1.036 86 N CA 0.768 53.867 53.050 0.080 0.000 0.901 86 N CB -0.443 38.089 38.487 0.073 0.000 0.976 86 N HN 0.602 nan 8.380 nan 0.000 0.444 87 F N 2.162 122.102 119.950 -0.017 0.000 2.102 87 F HA -0.161 4.368 4.527 0.004 0.000 0.298 87 F C 2.373 178.159 175.800 -0.023 0.000 1.105 87 F CA 1.255 59.237 58.000 -0.029 0.000 1.239 87 F CB 0.220 39.186 39.000 -0.057 0.000 0.991 87 F HN -0.063 nan 8.300 nan 0.000 0.474 88 Q N 0.731 120.558 119.800 0.045 0.000 2.079 88 Q HA -0.228 4.114 4.340 0.004 0.000 0.200 88 Q C 2.219 178.174 176.000 -0.076 0.000 0.974 88 Q CA 1.623 57.395 55.803 -0.052 0.000 0.840 88 Q CB -0.541 28.223 28.738 0.042 0.000 0.898 88 Q HN 0.487 nan 8.270 nan 0.000 0.430 89 K N 0.468 120.851 120.400 -0.029 0.000 2.063 89 K HA -0.136 4.186 4.320 0.004 0.000 0.208 89 K C 2.009 178.573 176.600 -0.061 0.000 1.048 89 K CA 1.289 57.557 56.287 -0.032 0.000 0.928 89 K CB -0.098 32.399 32.500 -0.006 0.000 0.713 89 K HN 0.116 nan 8.250 nan 0.000 0.442 90 A N 2.034 124.807 122.820 -0.078 0.000 1.908 90 A HA -0.220 4.102 4.320 0.004 0.000 0.218 90 A C 2.127 179.634 177.584 -0.129 0.000 1.181 90 A CA 1.839 53.820 52.037 -0.093 0.000 0.627 90 A CB -0.607 18.334 19.000 -0.099 0.000 0.818 90 A HN 0.332 nan 8.150 nan 0.000 0.445 91 K N -0.181 120.104 120.400 -0.191 0.000 2.025 91 K HA -0.178 4.144 4.320 0.004 0.000 0.207 91 K C 1.282 177.809 176.600 -0.120 0.000 1.049 91 K CA 1.814 57.990 56.287 -0.185 0.000 0.933 91 K CB -0.507 31.842 32.500 -0.252 0.000 0.714 91 K HN 0.404 nan 8.250 nan 0.000 0.438 92 D N 1.434 121.774 120.400 -0.099 0.000 2.144 92 D HA -0.152 4.490 4.640 0.004 0.000 0.199 92 D C 1.542 177.803 176.300 -0.065 0.000 0.984 92 D CA 1.102 55.060 54.000 -0.071 0.000 0.834 92 D CB -0.206 40.563 40.800 -0.052 0.000 0.955 92 D HN 0.294 nan 8.370 nan 0.000 0.465 93 D N 0.500 120.862 120.400 -0.063 0.000 2.144 93 D HA -0.057 4.585 4.640 0.004 0.000 0.200 93 D C 2.047 178.310 176.300 -0.062 0.000 0.978 93 D CA 1.048 55.014 54.000 -0.055 0.000 0.833 93 D CB -0.260 40.512 40.800 -0.047 0.000 0.961 93 D HN 0.130 nan 8.370 nan 0.000 0.470 94 A N 0.480 123.256 122.820 -0.073 0.000 1.902 94 A HA -0.124 4.198 4.320 0.004 0.000 0.217 94 A C 2.485 180.022 177.584 -0.079 0.000 1.181 94 A CA 1.135 53.127 52.037 -0.075 0.000 0.623 94 A CB -0.716 18.233 19.000 -0.085 0.000 0.818 94 A HN 0.140 nan 8.150 nan 0.000 0.443 95 V N 0.374 120.239 119.914 -0.081 0.000 2.343 95 V HA -0.272 3.850 4.120 0.004 0.000 0.247 95 V C 2.546 178.590 176.094 -0.084 0.000 1.051 95 V CA 2.380 64.630 62.300 -0.083 0.000 1.036 95 V CB -0.668 31.110 31.823 -0.076 0.000 0.654 95 V HN 0.713 nan 8.190 nan 0.000 0.451 96 K N -0.132 120.224 120.400 -0.073 0.000 2.032 96 K HA -0.267 4.055 4.320 0.004 0.000 0.209 96 K C 2.238 178.793 176.600 -0.075 0.000 1.048 96 K CA 2.000 58.246 56.287 -0.068 0.000 0.927 96 K CB -0.159 32.308 32.500 -0.055 0.000 0.712 96 K HN 0.550 nan 8.250 nan 0.000 0.441 97 Q N 0.017 119.774 119.800 -0.071 0.000 2.050 97 Q HA -0.153 4.189 4.340 0.004 0.000 0.202 97 Q C 2.140 178.086 176.000 -0.090 0.000 0.980 97 Q CA 1.110 56.870 55.803 -0.071 0.000 0.840 97 Q CB -0.049 28.652 28.738 -0.060 0.000 0.898 97 Q HN 0.202 nan 8.270 nan 0.000 0.424 98 L N 0.588 121.752 121.223 -0.099 0.000 2.056 98 L HA -0.149 4.193 4.340 0.004 0.000 0.207 98 L C 2.663 179.428 176.870 -0.175 0.000 1.078 98 L CA 2.247 57.014 54.840 -0.123 0.000 0.749 98 L CB -1.411 40.582 42.059 -0.111 0.000 0.901 98 L HN 0.424 nan 8.230 nan 0.000 0.433 99 T N -4.111 110.343 114.554 -0.167 0.000 2.867 99 T HA -0.089 4.263 4.350 0.004 0.000 0.268 99 T C 1.976 176.549 174.700 -0.212 0.000 1.057 99 T CA 0.990 62.963 62.100 -0.211 0.000 1.136 99 T CB -0.968 67.806 68.868 -0.157 0.000 0.874 99 T HN 0.312 nan 8.240 nan 0.000 0.466 100 G N 1.129 109.839 108.800 -0.150 0.000 2.408 100 G HA2 0.145 4.107 3.960 0.004 0.000 0.217 100 G HA3 0.145 4.107 3.960 0.004 0.000 0.217 100 G C 1.700 176.513 174.900 -0.144 0.000 1.150 100 G CA 0.546 45.570 45.100 -0.125 0.000 0.776 100 G HN 0.641 nan 8.290 nan 0.000 0.542 101 G N 1.260 109.970 108.800 -0.150 0.000 2.440 101 G HA2 -0.195 3.767 3.960 0.004 0.000 0.218 101 G HA3 -0.195 3.767 3.960 0.004 0.000 0.218 101 G C 1.755 176.535 174.900 -0.201 0.000 1.154 101 G CA 0.871 45.886 45.100 -0.141 0.000 0.767 101 G HN 0.445 nan 8.290 nan 0.000 0.552 102 I N 0.261 120.632 120.570 -0.332 0.000 2.226 102 I HA -0.139 4.033 4.170 0.004 0.000 0.245 102 I C 2.677 178.473 176.117 -0.535 0.000 1.100 102 I CA 1.230 62.214 61.300 -0.527 0.000 1.374 102 I CB -0.309 37.157 38.000 -0.890 0.000 1.057 102 I HN 0.228 nan 8.210 nan 0.000 0.413 103 E N 0.581 120.520 120.200 -0.436 0.000 2.153 103 E HA -0.240 4.112 4.350 0.004 0.000 0.194 103 E C 2.128 178.668 176.600 -0.101 0.000 0.988 103 E CA 0.989 57.209 56.400 -0.300 0.000 0.811 103 E CB 0.032 29.638 29.700 -0.157 0.000 0.746 103 E HN 0.260 nan 8.360 nan 0.000 0.466 104 L N 0.405 121.572 121.223 -0.094 0.000 2.109 104 L HA -0.123 4.219 4.340 0.004 0.000 0.207 104 L C 1.969 178.845 176.870 0.010 0.000 1.086 104 L CA 1.261 56.084 54.840 -0.028 0.000 0.760 104 L CB -0.136 41.899 42.059 -0.039 0.000 0.910 104 L HN 0.160 nan 8.230 nan 0.000 0.437 105 L N -2.205 119.014 121.223 -0.007 0.000 2.093 105 L HA -0.233 4.109 4.340 0.004 0.000 0.208 105 L C 2.414 179.405 176.870 0.201 0.000 1.085 105 L CA 1.324 56.207 54.840 0.071 0.000 0.755 105 L CB -0.555 41.542 42.059 0.063 0.000 0.904 105 L HN 0.217 nan 8.230 nan 0.000 0.435 106 F N 0.450 120.359 119.950 -0.068 0.000 2.134 106 F HA -0.244 4.285 4.527 0.004 0.000 0.299 106 F C 2.598 178.378 175.800 -0.034 0.000 1.097 106 F CA 0.893 58.854 58.000 -0.065 0.000 1.264 106 F CB 0.002 38.926 39.000 -0.126 0.000 1.001 106 F HN 0.020 nan 8.300 nan 0.000 0.479 107 K N 0.415 120.916 120.400 0.168 0.000 2.025 107 K HA -0.215 4.108 4.320 0.004 0.000 0.207 107 K C 1.977 178.610 176.600 0.055 0.000 1.049 107 K CA 1.289 57.628 56.287 0.087 0.000 0.933 107 K CB -0.283 32.255 32.500 0.063 0.000 0.714 107 K HN 0.115 nan 8.250 nan 0.000 0.438 108 K N 1.031 121.464 120.400 0.054 0.000 2.152 108 K HA -0.130 4.192 4.320 0.004 0.000 0.206 108 K C 1.267 177.887 176.600 0.032 0.000 1.048 108 K CA 1.334 57.643 56.287 0.037 0.000 0.933 108 K CB 0.070 32.590 32.500 0.035 0.000 0.721 108 K HN 0.094 nan 8.250 nan 0.000 0.447 109 N N 0.708 119.432 118.700 0.041 0.000 2.336 109 N HA -0.007 4.735 4.740 0.004 0.000 0.189 109 N C -0.604 174.900 175.510 -0.011 0.000 1.113 109 N CA 0.278 53.339 53.050 0.018 0.000 0.858 109 N CB 0.646 39.150 38.487 0.028 0.000 0.970 109 N HN 0.085 nan 8.380 nan 0.000 0.471 110 K N -0.095 120.300 120.400 -0.009 0.000 3.167 110 K HA -0.109 4.214 4.320 0.004 0.000 0.272 110 K C -0.691 175.862 176.600 -0.078 0.000 1.137 110 K CA 0.193 56.465 56.287 -0.024 0.000 0.800 110 K CB -2.414 30.080 32.500 -0.010 0.000 1.253 110 K HN -0.003 nan 8.250 nan 0.000 0.497 111 V N 1.462 121.279 119.914 -0.162 0.000 2.530 111 V HA 0.113 4.235 4.120 0.004 0.000 0.282 111 V C 1.034 176.964 176.094 -0.274 0.000 1.048 111 V CA -0.148 61.946 62.300 -0.343 0.000 0.997 111 V CB 1.636 32.946 31.823 -0.856 0.000 0.987 111 V HN 0.238 nan 8.190 nan 0.000 0.477 112 T N 5.722 120.108 114.554 -0.279 0.000 2.737 112 T HA 0.184 4.536 4.350 0.004 0.000 0.296 112 T C -0.507 173.989 174.700 -0.339 0.000 0.922 112 T CA 0.193 62.107 62.100 -0.309 0.000 1.079 112 T CB -0.215 68.424 68.868 -0.381 0.000 0.892 112 T HN 0.495 nan 8.240 nan 0.000 0.514 113 Y N 4.989 125.086 120.300 -0.339 0.000 2.504 113 Y HA 0.357 4.910 4.550 0.004 0.000 0.339 113 Y C -1.180 174.583 175.900 -0.229 0.000 0.974 113 Y CA -2.481 55.526 58.100 -0.155 0.000 1.232 113 Y CB -0.274 38.250 38.460 0.106 0.000 1.108 113 Y HN 0.575 nan 8.280 nan 0.000 0.509 114 Y N 5.356 125.714 120.300 0.096 0.000 2.350 114 Y HA 0.329 4.881 4.550 0.004 0.000 0.340 114 Y C 0.295 176.081 175.900 -0.189 0.000 1.006 114 Y CA -0.605 57.413 58.100 -0.137 0.000 1.166 114 Y CB 1.000 39.381 38.460 -0.131 0.000 1.168 114 Y HN 0.330 nan 8.280 nan 0.000 0.502 115 K N 3.698 123.978 120.400 -0.201 0.000 2.266 115 K HA 0.595 4.918 4.320 0.004 0.000 0.274 115 K C 0.077 176.633 176.600 -0.074 0.000 1.090 115 K CA -0.365 55.800 56.287 -0.204 0.000 0.925 115 K CB 0.757 33.051 32.500 -0.343 0.000 1.225 115 K HN 0.912 nan 8.250 nan 0.000 0.458 116 G N 1.531 110.323 108.800 -0.013 0.000 2.340 116 G HA2 -0.008 3.954 3.960 0.004 0.000 0.299 116 G HA3 -0.008 3.954 3.960 0.004 0.000 0.299 116 G C -1.807 173.096 174.900 0.005 0.000 1.291 116 G CA -0.825 44.265 45.100 -0.017 0.000 0.841 116 G HN 0.468 nan 8.290 nan 0.000 0.500 117 N N 0.114 118.812 118.700 -0.004 0.000 2.438 117 N HA 0.538 5.280 4.740 0.004 0.000 0.282 117 N C 0.013 175.509 175.510 -0.023 0.000 1.037 117 N CA 0.058 53.112 53.050 0.007 0.000 0.942 117 N CB 1.654 40.152 38.487 0.019 0.000 1.136 117 N HN 0.827 nan 8.380 nan 0.000 0.481 118 G N 0.901 109.684 108.800 -0.028 0.000 2.356 118 G HA2 0.493 4.455 3.960 0.004 0.000 0.322 118 G HA3 0.493 4.455 3.960 0.004 0.000 0.322 118 G C -0.840 173.994 174.900 -0.109 0.000 1.125 118 G CA -0.362 44.687 45.100 -0.086 0.000 0.885 118 G HN 0.605 nan 8.290 nan 0.000 0.467 119 S N 0.582 116.197 115.700 -0.141 0.000 2.579 119 S HA 0.652 5.124 4.470 0.004 0.000 0.272 119 S C -0.969 173.535 174.600 -0.160 0.000 1.141 119 S CA -0.915 57.216 58.200 -0.116 0.000 0.843 119 S CB 1.315 64.508 63.200 -0.011 0.000 1.122 119 S HN 0.338 nan 8.310 nan 0.000 0.468 120 F N 1.882 121.817 119.950 -0.026 0.000 2.471 120 F HA 0.347 4.877 4.527 0.004 0.000 0.365 120 F C 1.802 177.581 175.800 -0.036 0.000 1.095 120 F CA -0.284 57.693 58.000 -0.038 0.000 1.174 120 F CB 0.949 39.917 39.000 -0.054 0.000 1.105 120 F HN 0.908 nan 8.300 nan 0.000 0.535 121 E N 1.802 122.068 120.200 0.111 0.000 2.072 121 E HA -0.088 4.264 4.350 0.004 0.000 0.190 121 E C -0.003 176.638 176.600 0.068 0.000 0.982 121 E CA 1.489 57.925 56.400 0.060 0.000 0.803 121 E CB 0.161 29.875 29.700 0.024 0.000 0.755 121 E HN 0.749 nan 8.360 nan 0.000 0.453 122 D N -2.264 118.189 120.400 0.089 0.000 2.946 122 D HA -0.037 4.605 4.640 0.004 0.000 0.337 122 D C 0.565 176.883 176.300 0.030 0.000 1.332 122 D CA -0.117 53.901 54.000 0.031 0.000 0.935 122 D CB -0.300 40.500 40.800 0.001 0.000 1.440 122 D HN -0.045 nan 8.370 nan 0.000 0.540 123 E N -0.422 119.701 120.200 -0.128 0.000 2.347 123 E HA -0.100 4.253 4.350 0.004 0.000 0.196 123 E C 1.086 177.719 176.600 0.055 0.000 1.008 123 E CA 1.800 58.032 56.400 -0.280 0.000 0.852 123 E CB -0.635 28.597 29.700 -0.780 0.000 0.783 123 E HN 0.584 nan 8.360 nan 0.000 0.505 124 T N -2.521 112.059 114.554 0.044 0.000 3.023 124 T HA 0.288 4.640 4.350 0.004 0.000 0.253 124 T C 0.581 175.310 174.700 0.048 0.000 1.038 124 T CA -0.409 61.709 62.100 0.030 0.000 0.962 124 T CB 0.322 69.139 68.868 -0.085 0.000 1.018 124 T HN -0.066 nan 8.240 nan 0.000 0.521 125 K N 0.694 121.135 120.400 0.068 0.000 2.469 125 K HA 0.633 4.955 4.320 0.004 0.000 0.254 125 K C -1.466 175.143 176.600 0.014 0.000 0.939 125 K CA -1.014 55.293 56.287 0.034 0.000 0.812 125 K CB 2.170 34.677 32.500 0.012 0.000 1.301 125 K HN 0.002 nan 8.250 nan 0.000 0.433 126 I N 2.077 122.622 120.570 -0.043 0.000 2.433 126 I HA 0.360 4.533 4.170 0.004 0.000 0.292 126 I C -0.140 175.919 176.117 -0.096 0.000 1.001 126 I CA -0.614 60.614 61.300 -0.121 0.000 1.119 126 I CB 1.569 39.461 38.000 -0.180 0.000 1.289 126 I HN 0.569 nan 8.210 nan 0.000 0.438 127 R N 5.315 125.759 120.500 -0.092 0.000 2.393 127 R HA 0.660 5.002 4.340 0.004 0.000 0.310 127 R C -1.570 174.672 176.300 -0.095 0.000 0.968 127 R CA -0.445 55.613 56.100 -0.071 0.000 0.867 127 R CB 1.533 31.812 30.300 -0.035 0.000 1.124 127 R HN 0.415 nan 8.270 nan 0.000 0.450 128 V N 4.348 124.195 119.914 -0.110 0.000 2.347 128 V HA 0.292 4.415 4.120 0.004 0.000 0.280 128 V C 0.085 176.139 176.094 -0.067 0.000 1.021 128 V CA -0.644 61.575 62.300 -0.135 0.000 0.847 128 V CB 1.393 33.037 31.823 -0.299 0.000 0.990 128 V HN 0.956 nan 8.190 nan 0.000 0.444 129 T N 4.190 118.718 114.554 -0.043 0.000 2.859 129 T HA 0.624 4.976 4.350 0.004 0.000 0.281 129 T C -2.597 172.094 174.700 -0.016 0.000 1.005 129 T CA -2.276 59.814 62.100 -0.015 0.000 1.025 129 T CB 2.105 70.969 68.868 -0.006 0.000 0.977 129 T HN 0.458 nan 8.240 nan 0.000 0.458 130 P HA 0.250 nan 4.420 nan 0.000 0.272 130 P C -0.818 176.480 177.300 -0.004 0.000 1.230 130 P CA -0.462 62.634 63.100 -0.007 0.000 0.788 130 P CB 0.652 32.355 31.700 0.004 0.000 0.949 131 V N 2.853 122.763 119.914 -0.007 0.000 2.334 131 V HA 0.060 4.182 4.120 0.004 0.000 0.281 131 V C 1.145 177.237 176.094 -0.003 0.000 1.016 131 V CA -0.138 62.161 62.300 -0.002 0.000 0.832 131 V CB 0.683 32.504 31.823 -0.002 0.000 0.999 131 V HN 0.489 nan 8.190 nan 0.000 0.439 132 D N 4.702 125.103 120.400 0.001 0.000 2.633 132 D HA -0.256 4.386 4.640 0.004 0.000 0.206 132 D C 2.059 178.358 176.300 -0.003 0.000 1.055 132 D CA 2.468 56.468 54.000 0.001 0.000 0.903 132 D CB -0.374 40.428 40.800 0.003 0.000 1.115 132 D HN 0.705 nan 8.370 nan 0.000 0.479 133 G N -0.212 108.586 108.800 -0.003 0.000 2.421 133 G HA2 -0.113 3.849 3.960 0.004 0.000 0.217 133 G HA3 -0.113 3.849 3.960 0.004 0.000 0.217 133 G C 0.600 175.494 174.900 -0.010 0.000 1.143 133 G CA -0.037 45.060 45.100 -0.005 0.000 0.784 133 G HN 0.291 nan 8.290 nan 0.000 0.541 134 L N 2.419 123.635 121.223 -0.012 0.000 2.737 134 L HA 0.131 4.473 4.340 0.004 0.000 0.275 134 L C 0.695 177.549 176.870 -0.027 0.000 1.179 134 L CA -0.551 54.277 54.840 -0.019 0.000 0.970 134 L CB -0.379 41.667 42.059 -0.021 0.000 1.268 134 L HN 0.531 nan 8.230 nan 0.000 0.485 135 E N 3.882 124.066 120.200 -0.028 0.000 2.331 135 E HA 0.573 4.925 4.350 0.004 0.000 0.272 135 E C 0.877 177.446 176.600 -0.052 0.000 1.036 135 E CA -0.197 56.184 56.400 -0.032 0.000 0.864 135 E CB 0.807 30.493 29.700 -0.024 0.000 1.035 135 E HN 0.836 nan 8.360 nan 0.000 0.408 136 G N 2.071 110.838 108.800 -0.055 0.000 2.194 136 G HA2 -0.310 3.653 3.960 0.004 0.000 0.236 136 G HA3 -0.310 3.653 3.960 0.004 0.000 0.236 136 G C 0.507 175.346 174.900 -0.102 0.000 0.987 136 G CA 0.153 45.203 45.100 -0.084 0.000 0.635 136 G HN 0.811 nan 8.290 nan 0.000 0.520 137 T N 1.086 115.594 114.554 -0.077 0.000 2.855 137 T HA 0.429 4.782 4.350 0.004 0.000 0.322 137 T C 1.429 176.101 174.700 -0.046 0.000 1.088 137 T CA 0.502 62.560 62.100 -0.070 0.000 1.104 137 T CB 0.489 69.332 68.868 -0.042 0.000 0.996 137 T HN 1.581 nan 8.240 nan 0.000 0.549 138 V N 3.862 123.746 119.914 -0.050 0.000 2.788 138 V HA 0.233 4.355 4.120 0.004 0.000 0.307 138 V C 1.388 177.512 176.094 0.051 0.000 1.069 138 V CA -0.454 61.839 62.300 -0.011 0.000 1.173 138 V CB 0.343 32.112 31.823 -0.090 0.000 0.925 138 V HN 0.818 nan 8.190 nan 0.000 0.492 139 K N 2.821 123.281 120.400 0.099 0.000 2.148 139 K HA 0.003 4.326 4.320 0.004 0.000 0.204 139 K C 0.729 177.370 176.600 0.069 0.000 1.050 139 K CA 1.623 57.953 56.287 0.071 0.000 0.942 139 K CB -0.068 32.473 32.500 0.069 0.000 0.724 139 K HN 1.076 nan 8.250 nan 0.000 0.446 140 E N 0.080 120.348 120.200 0.113 0.000 2.449 140 E HA 0.235 4.587 4.350 0.004 0.000 0.278 140 E C -1.510 175.176 176.600 0.144 0.000 0.992 140 E CA -0.848 55.597 56.400 0.075 0.000 0.807 140 E CB 0.918 30.628 29.700 0.017 0.000 1.350 140 E HN -0.271 nan 8.360 nan 0.000 0.462 141 D N 0.896 121.339 120.400 0.072 0.000 2.472 141 D HA 0.131 4.773 4.640 0.004 0.000 0.237 141 D C -0.737 175.615 176.300 0.086 0.000 1.141 141 D CA 0.662 54.707 54.000 0.075 0.000 0.875 141 D CB 0.307 41.116 40.800 0.016 0.000 1.192 141 D HN 0.275 nan 8.370 nan 0.000 0.450 142 H N 1.428 120.431 119.070 -0.111 0.000 2.529 142 H HA 0.418 4.976 4.556 0.004 0.000 0.348 142 H C -0.266 174.975 175.328 -0.145 0.000 1.079 142 H CA -0.711 55.249 56.048 -0.147 0.000 1.198 142 H CB 1.448 31.039 29.762 -0.285 0.000 1.521 142 H HN 0.171 nan 8.280 nan 0.000 0.514 143 I N 5.304 125.862 120.570 -0.020 0.000 2.328 143 I HA 0.144 4.316 4.170 0.004 0.000 0.287 143 I C -0.287 175.821 176.117 -0.015 0.000 1.012 143 I CA -0.469 60.814 61.300 -0.028 0.000 1.195 143 I CB 1.155 39.137 38.000 -0.030 0.000 1.350 143 I HN 0.286 nan 8.210 nan 0.000 0.464 144 L N 5.670 126.885 121.223 -0.013 0.000 2.257 144 L HA 0.327 4.670 4.340 0.004 0.000 0.290 144 L C 0.085 176.979 176.870 0.040 0.000 1.044 144 L CA -0.469 54.398 54.840 0.045 0.000 0.810 144 L CB 0.717 42.815 42.059 0.066 0.000 1.193 144 L HN 0.522 nan 8.230 nan 0.000 0.425 145 D N 3.799 124.219 120.400 0.034 0.000 2.325 145 D HA 0.302 4.944 4.640 0.004 0.000 0.251 145 D C -0.954 175.370 176.300 0.040 0.000 1.196 145 D CA 0.110 54.120 54.000 0.016 0.000 0.866 145 D CB 1.713 42.510 40.800 -0.005 0.000 1.101 145 D HN 0.234 nan 8.370 nan 0.000 0.476 146 V N 4.378 124.315 119.914 0.037 0.000 3.007 146 V HA 0.334 4.456 4.120 0.004 0.000 0.311 146 V C 0.776 176.883 176.094 0.023 0.000 1.120 146 V CA -0.672 61.660 62.300 0.054 0.000 0.980 146 V CB 2.253 34.120 31.823 0.073 0.000 1.033 146 V HN 0.608 nan 8.190 nan 0.000 0.429 147 K N 2.958 123.375 120.400 0.029 0.000 2.128 147 K HA 0.278 4.600 4.320 0.004 0.000 0.202 147 K C 0.385 177.012 176.600 0.045 0.000 1.050 147 K CA 0.550 56.842 56.287 0.009 0.000 0.966 147 K CB 0.230 32.749 32.500 0.031 0.000 0.759 147 K HN 0.736 nan 8.250 nan 0.000 0.454 148 N N 0.586 119.310 118.700 0.040 0.000 2.258 148 N HA 0.312 5.054 4.740 0.004 0.000 0.299 148 N C -1.302 174.228 175.510 0.035 0.000 1.047 148 N CA -0.427 52.655 53.050 0.053 0.000 0.814 148 N CB 2.191 40.638 38.487 -0.067 0.000 1.413 148 N HN 0.001 nan 8.380 nan 0.000 0.478 149 I N 2.282 122.901 120.570 0.081 0.000 2.474 149 I HA 0.488 4.661 4.170 0.004 0.000 0.294 149 I C -0.282 175.844 176.117 0.015 0.000 1.005 149 I CA -0.643 60.680 61.300 0.038 0.000 1.113 149 I CB 2.027 40.083 38.000 0.094 0.000 1.289 149 I HN 0.268 nan 8.210 nan 0.000 0.436 150 I N 6.282 126.836 120.570 -0.026 0.000 2.410 150 I HA 0.309 4.482 4.170 0.004 0.000 0.286 150 I C -0.608 175.497 176.117 -0.021 0.000 1.009 150 I CA -0.820 60.464 61.300 -0.028 0.000 1.111 150 I CB 1.958 39.916 38.000 -0.070 0.000 1.262 150 I HN 0.165 nan 8.210 nan 0.000 0.443 151 V N 5.890 125.814 119.914 0.018 0.000 2.406 151 V HA 0.490 4.612 4.120 0.004 0.000 0.272 151 V C 0.650 176.751 176.094 0.011 0.000 1.043 151 V CA -0.111 62.206 62.300 0.028 0.000 0.915 151 V CB 1.253 33.138 31.823 0.103 0.000 0.988 151 V HN 0.877 nan 8.190 nan 0.000 0.466 152 A N 2.827 125.651 122.820 0.008 0.000 3.234 152 A HA 0.355 4.677 4.320 0.004 0.000 0.247 152 A C 1.131 178.736 177.584 0.034 0.000 0.938 152 A CA 0.282 52.323 52.037 0.005 0.000 1.039 152 A CB 0.153 19.141 19.000 -0.020 0.000 1.197 152 A HN 0.823 nan 8.150 nan 0.000 0.498 153 T N -2.896 111.698 114.554 0.066 0.000 3.163 153 T HA 0.378 4.731 4.350 0.004 0.000 0.260 153 T C 1.491 176.271 174.700 0.133 0.000 1.156 153 T CA 1.196 63.369 62.100 0.121 0.000 1.072 153 T CB -0.376 68.600 68.868 0.180 0.000 0.937 153 T HN 2.044 nan 8.240 nan 0.000 0.528 154 G N 1.654 110.504 108.800 0.083 0.000 2.547 154 G HA2 -0.156 3.806 3.960 0.004 0.000 0.271 154 G HA3 -0.156 3.806 3.960 0.004 0.000 0.271 154 G C 0.040 174.999 174.900 0.099 0.000 1.209 154 G CA 0.425 45.562 45.100 0.062 0.000 0.959 154 G HN 1.591 nan 8.290 nan 0.000 0.563 155 S N -0.549 115.186 115.700 0.058 0.000 2.732 155 S HA 0.830 5.302 4.470 0.004 0.000 0.293 155 S C -0.658 173.956 174.600 0.023 0.000 1.159 155 S CA 0.367 58.616 58.200 0.081 0.000 0.847 155 S CB 2.479 65.713 63.200 0.056 0.000 1.169 155 S HN 1.752 nan 8.310 nan 0.000 0.501 156 E N -0.848 119.392 120.200 0.068 0.000 2.433 156 E HA 0.615 4.967 4.350 0.004 0.000 0.278 156 E C -0.700 175.934 176.600 0.056 0.000 0.976 156 E CA -1.447 54.976 56.400 0.039 0.000 0.793 156 E CB 1.584 31.356 29.700 0.120 0.000 1.311 156 E HN 0.782 nan 8.360 nan 0.000 0.460 157 V N -0.543 119.398 119.914 0.045 0.000 2.843 157 V HA 0.268 4.390 4.120 0.004 0.000 0.305 157 V C 0.066 176.199 176.094 0.066 0.000 1.065 157 V CA -0.268 62.064 62.300 0.054 0.000 1.116 157 V CB 0.844 32.697 31.823 0.050 0.000 0.968 157 V HN 0.698 nan 8.190 nan 0.000 0.487 158 T N 7.473 122.066 114.554 0.065 0.000 2.737 158 T HA 0.338 4.690 4.350 0.004 0.000 0.296 158 T C -1.910 172.833 174.700 0.071 0.000 0.922 158 T CA -0.291 61.843 62.100 0.058 0.000 1.079 158 T CB 0.560 69.454 68.868 0.043 0.000 0.892 158 T HN 0.873 nan 8.240 nan 0.000 0.514 159 P HA 0.218 nan 4.420 nan 0.000 0.272 159 P C -0.952 176.417 177.300 0.115 0.000 1.230 159 P CA -0.516 62.641 63.100 0.094 0.000 0.788 159 P CB 0.696 32.440 31.700 0.073 0.000 0.949 160 F N 3.382 123.338 119.950 0.011 0.000 2.366 160 F HA 0.326 4.856 4.527 0.004 0.000 0.366 160 F C -1.973 173.830 175.800 0.005 0.000 1.096 160 F CA -2.857 55.147 58.000 0.006 0.000 1.060 160 F CB 1.449 40.453 39.000 0.007 0.000 1.282 160 F HN 0.130 nan 8.300 nan 0.000 0.450 161 P HA 0.140 nan 4.420 nan 0.000 0.262 161 P C 0.565 178.020 177.300 0.257 0.000 1.199 161 P CA 1.227 64.404 63.100 0.129 0.000 0.763 161 P CB 1.007 32.708 31.700 0.003 0.000 0.790 162 G N 3.201 112.114 108.800 0.189 0.000 2.238 162 G HA2 -0.172 3.790 3.960 0.004 0.000 0.217 162 G HA3 -0.172 3.790 3.960 0.004 0.000 0.217 162 G C -0.016 174.950 174.900 0.110 0.000 0.996 162 G CA -0.455 44.740 45.100 0.157 0.000 0.632 162 G HN 0.502 nan 8.290 nan 0.000 0.503 163 I N 1.979 122.630 120.570 0.134 0.000 2.330 163 I HA 0.393 4.566 4.170 0.004 0.000 0.286 163 I C 0.243 176.375 176.117 0.024 0.000 1.025 163 I CA -1.167 60.131 61.300 -0.003 0.000 1.197 163 I CB 1.070 38.974 38.000 -0.160 0.000 1.358 163 I HN 0.275 nan 8.210 nan 0.000 0.467 164 E N 6.877 127.079 120.200 0.003 0.000 2.166 164 E HA 0.220 4.573 4.350 0.004 0.000 0.279 164 E C -0.475 176.123 176.600 -0.003 0.000 1.095 164 E CA -0.023 56.383 56.400 0.009 0.000 0.888 164 E CB 0.396 30.097 29.700 0.003 0.000 1.041 164 E HN 0.420 nan 8.360 nan 0.000 0.414 165 I N 5.527 126.103 120.570 0.010 0.000 2.269 165 I HA 0.126 4.298 4.170 0.004 0.000 0.293 165 I C -0.442 175.675 176.117 0.000 0.000 1.106 165 I CA -0.508 60.793 61.300 0.002 0.000 1.248 165 I CB 0.164 38.175 38.000 0.017 0.000 1.444 165 I HN 0.548 nan 8.210 nan 0.000 0.497 166 D N 5.091 125.486 120.400 -0.009 0.000 2.256 166 D HA 0.150 4.792 4.640 0.004 0.000 0.240 166 D C 0.042 176.333 176.300 -0.014 0.000 1.062 166 D CA -0.678 53.316 54.000 -0.009 0.000 0.832 166 D CB 1.155 41.948 40.800 -0.012 0.000 1.135 166 D HN 0.197 nan 8.370 nan 0.000 0.484 167 E N 2.055 122.249 120.200 -0.011 0.000 2.888 167 E HA -0.009 4.343 4.350 0.004 0.000 0.271 167 E C -0.017 176.571 176.600 -0.020 0.000 1.527 167 E CA 0.253 56.645 56.400 -0.014 0.000 1.700 167 E CB 0.074 29.770 29.700 -0.007 0.000 1.410 167 E HN 0.578 nan 8.360 nan 0.000 0.445 168 E N -0.341 119.843 120.200 -0.027 0.000 3.441 168 E HA 0.083 4.436 4.350 0.004 0.000 0.195 168 E C 1.355 177.927 176.600 -0.046 0.000 1.172 168 E CA 0.111 56.492 56.400 -0.032 0.000 1.457 168 E CB 0.278 29.964 29.700 -0.024 0.000 1.388 168 E HN 0.001 nan 8.360 nan 0.000 0.551 169 K N 0.580 120.953 120.400 -0.045 0.000 2.240 169 K HA 0.342 4.664 4.320 0.004 0.000 0.202 169 K C 1.120 177.683 176.600 -0.062 0.000 1.053 169 K CA 0.314 56.568 56.287 -0.054 0.000 0.973 169 K CB 0.833 33.306 32.500 -0.046 0.000 0.924 169 K HN 0.073 nan 8.250 nan 0.000 0.477 170 I N 3.481 124.019 120.570 -0.053 0.000 2.337 170 I HA 0.123 4.296 4.170 0.004 0.000 0.285 170 I C -0.117 175.973 176.117 -0.045 0.000 1.041 170 I CA -0.894 60.371 61.300 -0.058 0.000 1.199 170 I CB 1.294 39.258 38.000 -0.059 0.000 1.370 170 I HN -0.224 nan 8.210 nan 0.000 0.470 171 V N 2.632 122.517 119.914 -0.048 0.000 2.994 171 V HA 0.777 4.899 4.120 0.004 0.000 0.318 171 V C 0.264 176.348 176.094 -0.016 0.000 1.085 171 V CA -0.450 61.831 62.300 -0.032 0.000 0.998 171 V CB 1.703 33.501 31.823 -0.042 0.000 1.063 171 V HN 0.681 nan 8.190 nan 0.000 0.447 172 S N 0.881 116.582 115.700 0.001 0.000 2.745 172 S HA 0.398 4.870 4.470 0.004 0.000 0.292 172 S C 1.386 175.998 174.600 0.021 0.000 1.127 172 S CA 0.096 58.306 58.200 0.018 0.000 1.007 172 S CB 1.073 64.287 63.200 0.024 0.000 1.165 172 S HN 1.767 nan 8.310 nan 0.000 0.544 173 S N 0.374 116.095 115.700 0.034 0.000 2.387 173 S HA -0.167 4.305 4.470 0.004 0.000 0.230 173 S C 1.704 176.326 174.600 0.037 0.000 1.035 173 S CA 1.897 60.124 58.200 0.044 0.000 1.014 173 S CB -1.792 61.438 63.200 0.049 0.000 0.836 173 S HN 0.797 nan 8.310 nan 0.000 0.466 174 T N 1.759 116.326 114.554 0.023 0.000 2.788 174 T HA 0.043 4.395 4.350 0.004 0.000 0.268 174 T C 1.997 176.706 174.700 0.016 0.000 1.044 174 T CA 1.392 63.500 62.100 0.014 0.000 1.139 174 T CB -0.947 67.922 68.868 0.003 0.000 0.867 174 T HN 0.663 nan 8.240 nan 0.000 0.454 175 G N 0.878 109.684 108.800 0.010 0.000 2.396 175 G HA2 0.090 4.052 3.960 0.004 0.000 0.214 175 G HA3 0.090 4.052 3.960 0.004 0.000 0.214 175 G C 1.848 176.752 174.900 0.007 0.000 1.166 175 G CA 0.691 45.792 45.100 0.002 0.000 0.793 175 G HN 0.548 nan 8.290 nan 0.000 0.533 176 A N 0.756 123.583 122.820 0.011 0.000 1.940 176 A HA 0.054 4.376 4.320 0.004 0.000 0.219 176 A C 2.331 180.003 177.584 0.147 0.000 1.176 176 A CA 1.164 53.215 52.037 0.024 0.000 0.631 176 A CB -0.401 18.630 19.000 0.051 0.000 0.814 176 A HN 0.356 nan 8.150 nan 0.000 0.446 177 L N -0.643 120.652 121.223 0.119 0.000 2.376 177 L HA -0.031 4.312 4.340 0.004 0.000 0.219 177 L C 1.310 178.241 176.870 0.101 0.000 1.133 177 L CA 0.927 55.839 54.840 0.119 0.000 0.816 177 L CB 0.017 42.108 42.059 0.054 0.000 0.933 177 L HN 0.254 nan 8.230 nan 0.000 0.449 178 S N -0.466 115.285 115.700 0.084 0.000 2.754 178 S HA 0.245 4.717 4.470 0.004 0.000 0.247 178 S C 0.148 174.794 174.600 0.076 0.000 1.031 178 S CA -0.544 57.696 58.200 0.067 0.000 1.014 178 S CB 0.276 63.493 63.200 0.029 0.000 0.918 178 S HN -0.028 nan 8.310 nan 0.000 0.519 179 L N 2.872 124.156 121.223 0.103 0.000 2.601 179 L HA 0.083 4.425 4.340 0.004 0.000 0.277 179 L C 1.295 178.221 176.870 0.093 0.000 1.219 179 L CA 0.887 55.764 54.840 0.061 0.000 0.915 179 L CB 0.025 42.083 42.059 -0.001 0.000 1.160 179 L HN 0.176 nan 8.230 nan 0.000 0.494 180 K N 2.427 122.855 120.400 0.047 0.000 2.418 180 K HA 0.013 4.335 4.320 0.004 0.000 0.195 180 K C -0.123 176.501 176.600 0.040 0.000 1.035 180 K CA 0.520 56.835 56.287 0.047 0.000 1.003 180 K CB 0.161 32.675 32.500 0.024 0.000 0.793 180 K HN 0.745 nan 8.250 nan 0.000 0.494 181 E N 0.473 120.690 120.200 0.028 0.000 2.366 181 E HA 0.263 4.616 4.350 0.004 0.000 0.278 181 E C -0.885 175.721 176.600 0.009 0.000 0.923 181 E CA -0.884 55.523 56.400 0.011 0.000 0.761 181 E CB 1.246 30.942 29.700 -0.008 0.000 1.231 181 E HN -0.218 nan 8.360 nan 0.000 0.443 182 I N 3.250 123.825 120.570 0.009 0.000 2.494 182 I HA 0.127 4.299 4.170 0.004 0.000 0.289 182 I C -1.726 174.377 176.117 -0.023 0.000 1.106 182 I CA -2.077 59.240 61.300 0.029 0.000 1.369 182 I CB -0.688 37.307 38.000 -0.007 0.000 1.410 182 I HN 0.501 nan 8.210 nan 0.000 0.523 183 P HA 0.160 nan 4.420 nan 0.000 0.271 183 P C 0.382 177.650 177.300 -0.053 0.000 1.216 183 P CA -0.373 62.676 63.100 -0.085 0.000 0.776 183 P CB 1.269 32.879 31.700 -0.149 0.000 0.881 184 K N 1.991 122.365 120.400 -0.044 0.000 2.026 184 K HA -0.084 4.239 4.320 0.004 0.000 0.208 184 K C 0.908 177.487 176.600 -0.035 0.000 1.048 184 K CA 1.321 57.589 56.287 -0.032 0.000 0.929 184 K CB -0.031 32.453 32.500 -0.027 0.000 0.713 184 K HN 0.447 nan 8.250 nan 0.000 0.439 185 R N 0.657 121.129 120.500 -0.047 0.000 2.513 185 R HA 0.369 4.711 4.340 0.004 0.000 0.301 185 R C -1.256 175.001 176.300 -0.070 0.000 0.968 185 R CA -0.420 55.650 56.100 -0.050 0.000 0.872 185 R CB 1.723 31.997 30.300 -0.044 0.000 1.177 185 R HN 0.025 nan 8.270 nan 0.000 0.444 186 L N 2.880 124.061 121.223 -0.070 0.000 2.316 186 L HA 0.459 4.801 4.340 0.004 0.000 0.280 186 L C -1.038 175.787 176.870 -0.076 0.000 1.006 186 L CA -0.255 54.530 54.840 -0.092 0.000 0.836 186 L CB 2.034 44.034 42.059 -0.098 0.000 1.221 186 L HN 0.623 nan 8.230 nan 0.000 0.418 187 T N 5.970 120.479 114.554 -0.076 0.000 2.794 187 T HA 0.569 4.921 4.350 0.004 0.000 0.280 187 T C -0.154 174.510 174.700 -0.060 0.000 0.987 187 T CA -0.204 61.856 62.100 -0.067 0.000 0.993 187 T CB 1.289 70.121 68.868 -0.061 0.000 0.939 187 T HN 0.366 nan 8.240 nan 0.000 0.449 188 I N 3.612 124.153 120.570 -0.049 0.000 2.406 188 I HA 0.470 4.642 4.170 0.004 0.000 0.290 188 I C -0.234 175.884 176.117 0.001 0.000 0.999 188 I CA -0.933 60.353 61.300 -0.024 0.000 1.124 188 I CB 1.954 39.946 38.000 -0.013 0.000 1.289 188 I HN 0.531 nan 8.210 nan 0.000 0.441 189 I N 6.422 127.001 120.570 0.015 0.000 2.312 189 I HA 0.648 4.820 4.170 0.004 0.000 0.291 189 I C 0.332 176.505 176.117 0.094 0.000 1.031 189 I CA 0.453 61.786 61.300 0.054 0.000 1.293 189 I CB 0.420 38.444 38.000 0.041 0.000 1.403 189 I HN 0.822 nan 8.210 nan 0.000 0.484 190 G N 3.998 112.867 108.800 0.115 0.000 3.067 190 G HA2 -0.076 3.886 3.960 0.004 0.000 0.686 190 G HA3 -0.076 3.886 3.960 0.004 0.000 0.686 190 G C -0.010 174.966 174.900 0.127 0.000 1.119 190 G CA -0.382 44.796 45.100 0.130 0.000 0.790 190 G HN 1.079 nan 8.290 nan 0.000 0.605 191 G N 0.681 109.570 108.800 0.147 0.000 3.814 191 G HA2 0.664 4.626 3.960 0.004 0.000 0.293 191 G HA3 0.664 4.626 3.960 0.004 0.000 0.293 191 G C 0.909 175.896 174.900 0.145 0.000 1.243 191 G CA 0.953 46.154 45.100 0.169 0.000 1.053 191 G HN 1.361 nan 8.290 nan 0.000 0.562 192 G N -0.006 108.873 108.800 0.131 0.000 2.616 192 G HA2 0.343 4.305 3.960 0.004 0.000 0.268 192 G HA3 0.343 4.305 3.960 0.004 0.000 0.268 192 G C 1.128 176.111 174.900 0.138 0.000 1.213 192 G CA -0.636 44.541 45.100 0.130 0.000 0.926 192 G HN -0.015 nan 8.290 nan 0.000 0.523 193 I N 0.318 120.979 120.570 0.152 0.000 2.163 193 I HA -0.182 3.990 4.170 0.004 0.000 0.243 193 I C 2.802 179.008 176.117 0.149 0.000 1.085 193 I CA 1.099 62.498 61.300 0.164 0.000 1.347 193 I CB -1.075 37.036 38.000 0.185 0.000 1.044 193 I HN 0.471 nan 8.210 nan 0.000 0.408 194 I N 0.776 121.426 120.570 0.133 0.000 2.208 194 I HA -0.247 3.925 4.170 0.004 0.000 0.245 194 I C 2.686 178.873 176.117 0.117 0.000 1.097 194 I CA 1.706 63.078 61.300 0.120 0.000 1.363 194 I CB -0.886 37.174 38.000 0.101 0.000 1.051 194 I HN 0.261 nan 8.210 nan 0.000 0.413 195 G N 0.833 109.700 108.800 0.111 0.000 2.404 195 G HA2 -0.191 3.771 3.960 0.004 0.000 0.215 195 G HA3 -0.191 3.771 3.960 0.004 0.000 0.215 195 G C 1.531 176.494 174.900 0.105 0.000 1.174 195 G CA 0.372 45.532 45.100 0.101 0.000 0.780 195 G HN 0.120 nan 8.290 nan 0.000 0.537 196 L N 0.985 122.282 121.223 0.122 0.000 2.012 196 L HA -0.055 4.287 4.340 0.004 0.000 0.210 196 L C 2.772 179.720 176.870 0.129 0.000 1.073 196 L CA 1.636 56.553 54.840 0.128 0.000 0.748 196 L CB -1.049 41.100 42.059 0.150 0.000 0.891 196 L HN 0.359 nan 8.230 nan 0.000 0.431 197 E N -1.371 118.915 120.200 0.143 0.000 2.085 197 E HA -0.248 4.104 4.350 0.004 0.000 0.194 197 E C 2.147 178.830 176.600 0.138 0.000 0.994 197 E CA 1.167 57.657 56.400 0.150 0.000 0.801 197 E CB -0.163 29.636 29.700 0.164 0.000 0.743 197 E HN 0.339 nan 8.360 nan 0.000 0.453 198 M N -0.106 119.582 119.600 0.148 0.000 2.254 198 M HA -0.031 4.451 4.480 0.004 0.000 0.265 198 M C 2.365 178.801 176.300 0.227 0.000 1.066 198 M CA 1.132 56.554 55.300 0.203 0.000 1.123 198 M CB -1.190 31.533 32.600 0.204 0.000 1.388 198 M HN 0.176 nan 8.290 nan 0.000 0.425 199 G N -0.644 108.240 108.800 0.140 0.000 2.421 199 G HA2 -0.212 3.750 3.960 0.004 0.000 0.216 199 G HA3 -0.212 3.750 3.960 0.004 0.000 0.216 199 G C 1.783 176.735 174.900 0.087 0.000 1.171 199 G CA 1.295 46.451 45.100 0.093 0.000 0.775 199 G HN 0.477 nan 8.290 nan 0.000 0.543 200 S N -0.380 115.372 115.700 0.086 0.000 2.359 200 S HA -0.142 4.331 4.470 0.004 0.000 0.224 200 S C 2.541 177.162 174.600 0.036 0.000 1.035 200 S CA 1.611 59.858 58.200 0.078 0.000 1.018 200 S CB -0.405 62.869 63.200 0.123 0.000 0.876 200 S HN 0.135 nan 8.310 nan 0.000 0.448 201 V N 0.576 120.499 119.914 0.015 0.000 2.231 201 V HA -0.230 3.893 4.120 0.004 0.000 0.248 201 V C 2.102 178.022 176.094 -0.290 0.000 1.054 201 V CA 2.364 64.586 62.300 -0.131 0.000 1.015 201 V CB -0.985 30.697 31.823 -0.234 0.000 0.638 201 V HN 0.619 nan 8.190 nan 0.000 0.444 202 Y N 1.054 121.355 120.300 0.001 0.000 2.293 202 Y HA -0.181 4.372 4.550 0.004 0.000 0.291 202 Y C 2.828 178.688 175.900 -0.067 0.000 1.137 202 Y CA 1.383 59.454 58.100 -0.049 0.000 1.202 202 Y CB -0.513 37.925 38.460 -0.037 0.000 0.990 202 Y HN 0.411 nan 8.280 nan 0.000 0.537 203 S N 0.215 115.950 115.700 0.058 0.000 2.402 203 S HA -0.181 4.291 4.470 0.004 0.000 0.229 203 S C 1.847 176.432 174.600 -0.025 0.000 1.021 203 S CA 0.906 59.113 58.200 0.012 0.000 0.974 203 S CB -0.391 62.808 63.200 -0.001 0.000 0.800 203 S HN 0.410 nan 8.310 nan 0.000 0.484 204 R N 0.850 121.319 120.500 -0.051 0.000 2.120 204 R HA 0.182 4.524 4.340 0.004 0.000 0.234 204 R C 1.690 177.966 176.300 -0.041 0.000 1.123 204 R CA 1.174 57.248 56.100 -0.043 0.000 0.975 204 R CB -0.465 29.822 30.300 -0.022 0.000 0.866 204 R HN 0.428 nan 8.270 nan 0.000 0.446 205 L N -0.727 120.384 121.223 -0.187 0.000 2.592 205 L HA 0.229 4.571 4.340 0.004 0.000 0.227 205 L C 0.868 177.633 176.870 -0.176 0.000 1.127 205 L CA 0.321 54.950 54.840 -0.350 0.000 0.884 205 L CB 0.514 42.269 42.059 -0.506 0.000 1.065 205 L HN 0.471 nan 8.230 nan 0.000 0.457 206 G N -0.754 108.005 108.800 -0.067 0.000 2.154 206 G HA2 -0.205 3.757 3.960 0.004 0.000 0.186 206 G HA3 -0.205 3.757 3.960 0.004 0.000 0.186 206 G C 0.107 175.000 174.900 -0.011 0.000 1.000 206 G CA -0.168 44.913 45.100 -0.033 0.000 0.664 206 G HN 0.236 nan 8.290 nan 0.000 0.513 207 S N 0.146 115.852 115.700 0.011 0.000 2.585 207 S HA 0.622 5.094 4.470 0.004 0.000 0.277 207 S C 0.084 174.685 174.600 0.001 0.000 1.241 207 S CA -0.451 57.759 58.200 0.017 0.000 1.041 207 S CB 1.445 64.681 63.200 0.061 0.000 0.987 207 S HN 0.299 nan 8.310 nan 0.000 0.512 208 K N 2.087 122.479 120.400 -0.015 0.000 2.284 208 K HA 0.394 4.716 4.320 0.004 0.000 0.287 208 K C -0.960 175.618 176.600 -0.038 0.000 1.081 208 K CA -0.165 56.108 56.287 -0.024 0.000 0.910 208 K CB 0.509 32.995 32.500 -0.025 0.000 1.088 208 K HN 0.282 nan 8.250 nan 0.000 0.478 209 V N 3.291 123.175 119.914 -0.049 0.000 2.394 209 V HA 0.382 4.504 4.120 0.004 0.000 0.282 209 V C -0.147 175.871 176.094 -0.126 0.000 1.031 209 V CA -0.648 61.606 62.300 -0.076 0.000 0.881 209 V CB 1.647 33.427 31.823 -0.070 0.000 0.982 209 V HN 0.739 nan 8.190 nan 0.000 0.451 210 T N 4.083 118.564 114.554 -0.122 0.000 2.812 210 T HA 0.551 4.903 4.350 0.004 0.000 0.282 210 T C -0.488 174.122 174.700 -0.149 0.000 0.990 210 T CA -0.473 61.544 62.100 -0.138 0.000 0.960 210 T CB 1.715 70.535 68.868 -0.080 0.000 0.948 210 T HN 0.305 nan 8.240 nan 0.000 0.438 211 V N 3.857 123.641 119.914 -0.217 0.000 2.313 211 V HA 0.320 4.443 4.120 0.004 0.000 0.278 211 V C -0.052 176.037 176.094 -0.007 0.000 1.017 211 V CA -0.796 61.419 62.300 -0.141 0.000 0.823 211 V CB 1.345 33.002 31.823 -0.276 0.000 1.010 211 V HN 0.775 nan 8.190 nan 0.000 0.443 212 V N 4.327 124.258 119.914 0.028 0.000 2.368 212 V HA 0.449 4.571 4.120 0.004 0.000 0.266 212 V C 0.005 176.167 176.094 0.114 0.000 1.045 212 V CA -0.357 61.983 62.300 0.067 0.000 0.899 212 V CB 1.167 33.021 31.823 0.051 0.000 1.006 212 V HN 0.940 nan 8.190 nan 0.000 0.470 213 E N 3.490 123.771 120.200 0.135 0.000 2.210 213 E HA 0.363 4.715 4.350 0.004 0.000 0.266 213 E C 0.132 176.826 176.600 0.156 0.000 0.883 213 E CA -0.736 55.761 56.400 0.161 0.000 0.761 213 E CB 1.404 31.200 29.700 0.160 0.000 1.156 213 E HN 0.356 nan 8.360 nan 0.000 0.412 214 F N 3.828 123.818 119.950 0.067 0.000 2.069 214 F HA -0.124 4.405 4.527 0.003 0.000 0.298 214 F C 0.881 176.704 175.800 0.039 0.000 1.113 214 F CA 1.463 59.495 58.000 0.052 0.000 1.214 214 F CB 0.042 39.072 39.000 0.050 0.000 0.978 214 F HN 0.452 nan 8.300 nan 0.000 0.474 215 Q N 0.913 120.709 119.800 -0.005 0.000 2.651 215 Q HA 0.030 4.372 4.340 0.004 0.000 0.224 215 Q C -1.432 174.484 176.000 -0.140 0.000 1.094 215 Q CA -0.965 54.764 55.803 -0.122 0.000 1.018 215 Q CB -0.558 28.221 28.738 0.069 0.000 1.292 215 Q HN 0.117 nan 8.270 nan 0.000 0.588 216 P HA -0.133 nan 4.420 nan 0.000 0.213 216 P C -0.371 176.878 177.300 -0.085 0.000 1.169 216 P CA 1.371 64.408 63.100 -0.105 0.000 0.885 216 P CB 0.302 31.945 31.700 -0.094 0.000 0.779 217 Q N -0.261 119.492 119.800 -0.079 0.000 2.195 217 Q HA 0.517 4.859 4.340 0.004 0.000 0.250 217 Q C 0.372 176.324 176.000 -0.080 0.000 0.988 217 Q CA -0.895 54.846 55.803 -0.104 0.000 0.911 217 Q CB 0.406 29.081 28.738 -0.105 0.000 1.258 217 Q HN 0.140 nan 8.270 nan 0.000 0.475 218 I N -3.372 117.123 120.570 -0.125 0.000 3.830 218 I HA 0.854 5.026 4.170 0.004 0.000 0.272 218 I C 0.877 176.958 176.117 -0.060 0.000 1.333 218 I CA -0.365 60.895 61.300 -0.066 0.000 1.006 218 I CB 0.628 38.577 38.000 -0.086 0.000 1.472 218 I HN 0.802 nan 8.210 nan 0.000 0.604 219 G N 0.831 109.625 108.800 -0.011 0.000 3.329 219 G HA2 -0.179 3.784 3.960 0.004 0.000 0.220 219 G HA3 -0.179 3.784 3.960 0.004 0.000 0.220 219 G C 0.816 175.742 174.900 0.043 0.000 1.358 219 G CA 0.625 45.721 45.100 -0.007 0.000 0.856 219 G HN 2.362 nan 8.290 nan 0.000 0.551 220 A N -1.061 121.772 122.820 0.021 0.000 1.597 220 A HA 0.418 4.741 4.320 0.004 0.000 0.206 220 A C 1.826 179.469 177.584 0.097 0.000 1.281 220 A CA 2.305 54.376 52.037 0.057 0.000 0.662 220 A CB -1.366 17.687 19.000 0.088 0.000 1.153 220 A HN 2.861 nan 8.150 nan 0.000 0.200 221 S N -0.357 115.384 115.700 0.067 0.000 1.397 221 S HA -0.168 4.305 4.470 0.004 0.000 0.250 221 S C 0.470 175.088 174.600 0.029 0.000 0.812 221 S CA 1.424 59.712 58.200 0.147 0.000 1.097 221 S CB -2.419 60.974 63.200 0.323 0.000 1.231 221 S HN 2.307 nan 8.310 nan 0.000 0.502 222 M N 2.133 121.555 119.600 -0.296 0.000 2.202 222 M HA 0.569 5.051 4.480 0.004 0.000 0.316 222 M C 0.231 176.248 176.300 -0.471 0.000 1.138 222 M CA -0.029 54.753 55.300 -0.864 0.000 1.151 222 M CB -0.258 31.621 32.600 -1.202 0.000 1.422 222 M HN 0.311 nan 8.290 nan 0.000 0.471 223 D N 1.018 121.119 120.400 -0.498 0.000 2.506 223 D HA 0.127 4.769 4.640 0.004 0.000 0.234 223 D C 1.373 177.522 176.300 -0.252 0.000 1.143 223 D CA 1.202 54.982 54.000 -0.367 0.000 0.871 223 D CB 1.051 41.476 40.800 -0.625 0.000 1.190 223 D HN 0.712 nan 8.370 nan 0.000 0.459 224 G N 2.900 111.594 108.800 -0.178 0.000 2.553 224 G HA2 -0.403 3.560 3.960 0.004 0.000 0.218 224 G HA3 -0.403 3.560 3.960 0.004 0.000 0.218 224 G C 1.236 176.076 174.900 -0.100 0.000 1.195 224 G CA 1.090 46.117 45.100 -0.121 0.000 0.779 224 G HN 0.761 nan 8.290 nan 0.000 0.577 225 E N -0.235 119.917 120.200 -0.081 0.000 2.118 225 E HA -0.115 4.238 4.350 0.004 0.000 0.195 225 E C 2.662 179.296 176.600 0.057 0.000 0.992 225 E CA 1.174 57.563 56.400 -0.018 0.000 0.804 225 E CB -0.093 29.592 29.700 -0.025 0.000 0.741 225 E HN 0.293 nan 8.360 nan 0.000 0.458 226 V N 1.043 120.969 119.914 0.020 0.000 2.358 226 V HA -0.240 3.882 4.120 0.004 0.000 0.246 226 V C 2.444 178.494 176.094 -0.073 0.000 1.047 226 V CA 1.706 64.019 62.300 0.020 0.000 1.035 226 V CB -0.700 31.059 31.823 -0.106 0.000 0.658 226 V HN 0.440 nan 8.190 nan 0.000 0.452 227 A N 1.295 124.025 122.820 -0.150 0.000 1.877 227 A HA -0.270 4.052 4.320 0.004 0.000 0.216 227 A C 2.277 179.768 177.584 -0.155 0.000 1.186 227 A CA 2.311 54.246 52.037 -0.171 0.000 0.620 227 A CB -0.478 18.420 19.000 -0.170 0.000 0.822 227 A HN 0.736 nan 8.150 nan 0.000 0.443 228 K N -0.507 119.827 120.400 -0.110 0.000 2.057 228 K HA 0.153 4.475 4.320 0.004 0.000 0.206 228 K C 2.024 178.575 176.600 -0.082 0.000 1.050 228 K CA 1.277 57.497 56.287 -0.111 0.000 0.935 228 K CB -0.503 31.953 32.500 -0.073 0.000 0.715 228 K HN 0.236 nan 8.250 nan 0.000 0.439 229 A N 1.476 124.302 122.820 0.011 0.000 1.972 229 A HA -0.100 4.223 4.320 0.004 0.000 0.219 229 A C 2.183 179.801 177.584 0.056 0.000 1.169 229 A CA 1.939 54.045 52.037 0.114 0.000 0.635 229 A CB -1.031 18.142 19.000 0.288 0.000 0.810 229 A HN 0.446 nan 8.150 nan 0.000 0.446 230 T N -0.529 113.961 114.554 -0.107 0.000 2.701 230 T HA -0.174 4.178 4.350 0.004 0.000 0.263 230 T C 2.099 176.340 174.700 -0.765 0.000 1.040 230 T CA 1.544 63.347 62.100 -0.494 0.000 1.147 230 T CB -0.269 68.428 68.868 -0.285 0.000 0.865 230 T HN 0.693 nan 8.240 nan 0.000 0.426 231 Q N 0.744 120.241 119.800 -0.505 0.000 2.181 231 Q HA -0.220 4.123 4.340 0.004 0.000 0.205 231 Q C 2.172 177.915 176.000 -0.429 0.000 0.980 231 Q CA 1.610 57.022 55.803 -0.652 0.000 0.862 231 Q CB -0.068 28.245 28.738 -0.708 0.000 0.905 231 Q HN 0.241 nan 8.270 nan 0.000 0.429 232 K N 0.683 120.927 120.400 -0.260 0.000 1.978 232 K HA -0.198 4.125 4.320 0.004 0.000 0.214 232 K C 1.803 178.417 176.600 0.022 0.000 1.049 232 K CA 2.205 58.448 56.287 -0.074 0.000 0.939 232 K CB -0.853 31.658 32.500 0.017 0.000 0.721 232 K HN 0.449 nan 8.250 nan 0.000 0.441 233 F N -0.209 119.767 119.950 0.043 0.000 2.333 233 F HA 0.025 4.554 4.527 0.003 0.000 0.300 233 F C 1.453 177.314 175.800 0.101 0.000 1.083 233 F CA 0.652 58.693 58.000 0.067 0.000 1.395 233 F CB -0.318 38.714 39.000 0.052 0.000 1.056 233 F HN -0.054 nan 8.300 nan 0.000 0.529 234 L N 0.464 121.569 121.223 -0.196 0.000 2.072 234 L HA -0.094 4.248 4.340 0.004 0.000 0.205 234 L C 2.706 179.706 176.870 0.217 0.000 1.079 234 L CA 1.393 56.265 54.840 0.053 0.000 0.752 234 L CB -0.595 41.502 42.059 0.064 0.000 0.906 234 L HN 0.149 nan 8.230 nan 0.000 0.436 235 K N 0.676 121.236 120.400 0.267 0.000 2.057 235 K HA -0.226 4.096 4.320 0.004 0.000 0.206 235 K C 2.191 178.883 176.600 0.154 0.000 1.050 235 K CA 1.312 57.755 56.287 0.259 0.000 0.935 235 K CB 0.027 32.667 32.500 0.234 0.000 0.715 235 K HN 0.035 nan 8.250 nan 0.000 0.439 236 K N 0.538 121.029 120.400 0.152 0.000 2.209 236 K HA -0.196 4.126 4.320 0.004 0.000 0.204 236 K C 1.625 178.309 176.600 0.140 0.000 1.048 236 K CA 1.544 57.916 56.287 0.141 0.000 0.940 236 K CB 0.093 32.692 32.500 0.165 0.000 0.729 236 K HN 0.226 nan 8.250 nan 0.000 0.451 237 Q N -1.363 118.534 119.800 0.162 0.000 2.403 237 Q HA 0.059 4.401 4.340 0.004 0.000 0.203 237 Q C 0.625 176.667 176.000 0.070 0.000 0.932 237 Q CA 0.551 56.430 55.803 0.128 0.000 0.945 237 Q CB 0.750 29.591 28.738 0.173 0.000 1.045 237 Q HN 0.648 nan 8.270 nan 0.000 0.511 238 G N -0.245 108.596 108.800 0.068 0.000 2.229 238 G HA2 -0.177 3.785 3.960 0.004 0.000 0.189 238 G HA3 -0.177 3.785 3.960 0.004 0.000 0.189 238 G C -0.415 174.478 174.900 -0.012 0.000 1.000 238 G CA -0.630 44.487 45.100 0.029 0.000 0.663 238 G HN 0.100 nan 8.290 nan 0.000 0.493 239 L N 1.876 123.080 121.223 -0.031 0.000 2.331 239 L HA 0.595 4.937 4.340 0.004 0.000 0.278 239 L C 0.104 176.823 176.870 -0.252 0.000 1.106 239 L CA -0.298 54.420 54.840 -0.202 0.000 0.824 239 L CB 1.392 43.239 42.059 -0.353 0.000 1.142 239 L HN 0.244 nan 8.230 nan 0.000 0.443 240 D N 2.321 122.547 120.400 -0.291 0.000 2.317 240 D HA 0.350 4.992 4.640 0.004 0.000 0.234 240 D C -1.149 174.979 176.300 -0.288 0.000 1.112 240 D CA -0.138 53.761 54.000 -0.169 0.000 0.840 240 D CB 0.400 41.150 40.800 -0.084 0.000 1.078 240 D HN 0.115 nan 8.370 nan 0.000 0.486 241 F N 2.722 122.666 119.950 -0.009 0.000 2.415 241 F HA 0.385 4.915 4.527 0.004 0.000 0.348 241 F C 0.874 176.668 175.800 -0.009 0.000 1.119 241 F CA -0.756 57.237 58.000 -0.011 0.000 1.069 241 F CB 1.575 40.561 39.000 -0.023 0.000 1.124 241 F HN 0.056 nan 8.300 nan 0.000 0.472 242 K N 5.200 125.695 120.400 0.159 0.000 2.423 242 K HA 0.328 4.650 4.320 0.004 0.000 0.234 242 K C -0.768 175.888 176.600 0.093 0.000 1.051 242 K CA -0.559 55.785 56.287 0.094 0.000 1.021 242 K CB 0.669 33.200 32.500 0.052 0.000 1.474 242 K HN 0.363 nan 8.250 nan 0.000 0.474 243 L N 0.437 121.705 121.223 0.075 0.000 2.475 243 L HA 0.114 4.456 4.340 0.004 0.000 0.250 243 L C 1.225 178.080 176.870 -0.025 0.000 1.224 243 L CA 0.338 55.193 54.840 0.025 0.000 0.821 243 L CB -0.035 42.016 42.059 -0.013 0.000 1.141 243 L HN 0.627 nan 8.230 nan 0.000 0.494 244 S N -0.513 115.128 115.700 -0.098 0.000 3.368 244 S HA -0.169 4.303 4.470 0.004 0.000 0.381 244 S C 0.234 174.773 174.600 -0.101 0.000 0.975 244 S CA 0.820 58.910 58.200 -0.184 0.000 1.199 244 S CB -1.329 61.775 63.200 -0.160 0.000 0.902 244 S HN 0.744 nan 8.310 nan 0.000 0.472 245 T N 1.824 116.364 114.554 -0.023 0.000 2.848 245 T HA 0.391 4.743 4.350 0.004 0.000 0.285 245 T C -0.299 174.481 174.700 0.132 0.000 0.995 245 T CA -0.792 61.336 62.100 0.047 0.000 0.970 245 T CB 1.563 70.460 68.868 0.048 0.000 0.976 245 T HN 0.094 nan 8.240 nan 0.000 0.441 246 K N 2.335 122.835 120.400 0.167 0.000 2.265 246 K HA 0.539 4.861 4.320 0.004 0.000 0.267 246 K C -0.494 176.210 176.600 0.174 0.000 0.994 246 K CA -0.755 55.671 56.287 0.232 0.000 0.860 246 K CB 1.984 34.651 32.500 0.278 0.000 1.099 246 K HN 0.328 nan 8.250 nan 0.000 0.448 247 V N 5.232 125.258 119.914 0.187 0.000 2.572 247 V HA -0.021 4.101 4.120 0.004 0.000 0.291 247 V C 1.407 177.632 176.094 0.218 0.000 1.039 247 V CA 0.073 62.453 62.300 0.134 0.000 1.055 247 V CB 0.486 32.351 31.823 0.070 0.000 0.969 247 V HN 0.715 nan 8.190 nan 0.000 0.482 248 I N 2.850 123.504 120.570 0.139 0.000 2.899 248 I HA 0.137 4.309 4.170 0.004 0.000 0.257 248 I C 1.066 177.284 176.117 0.169 0.000 1.115 248 I CA 1.056 62.464 61.300 0.181 0.000 1.451 248 I CB -0.146 37.918 38.000 0.106 0.000 1.251 248 I HN 0.811 nan 8.210 nan 0.000 0.456 249 S N -0.135 115.577 115.700 0.020 0.000 2.752 249 S HA 0.884 5.356 4.470 0.004 0.000 0.284 249 S C -0.990 173.536 174.600 -0.122 0.000 1.189 249 S CA -0.094 58.080 58.200 -0.043 0.000 0.835 249 S CB 2.626 65.838 63.200 0.020 0.000 1.192 249 S HN 0.544 nan 8.310 nan 0.000 0.506 250 A N 0.542 123.292 122.820 -0.117 0.000 2.586 250 A HA 0.702 5.024 4.320 0.004 0.000 0.298 250 A C -1.928 175.606 177.584 -0.082 0.000 1.013 250 A CA -0.989 50.981 52.037 -0.111 0.000 0.707 250 A CB 0.940 19.839 19.000 -0.168 0.000 1.276 250 A HN 1.264 nan 8.150 nan 0.000 0.414 251 K N 0.941 121.305 120.400 -0.060 0.000 2.557 251 K HA 0.537 4.859 4.320 0.004 0.000 0.261 251 K C -0.700 175.877 176.600 -0.039 0.000 0.932 251 K CA -0.916 55.345 56.287 -0.043 0.000 0.829 251 K CB 1.904 34.388 32.500 -0.027 0.000 1.358 251 K HN 1.038 nan 8.250 nan 0.000 0.430 252 R N 1.127 121.606 120.500 -0.035 0.000 2.401 252 R HA 0.098 4.440 4.340 0.004 0.000 0.299 252 R C -0.708 175.577 176.300 -0.025 0.000 1.064 252 R CA -0.099 55.982 56.100 -0.032 0.000 1.000 252 R CB 0.202 30.484 30.300 -0.030 0.000 0.973 252 R HN 0.767 nan 8.270 nan 0.000 0.438 253 N N 2.617 121.302 118.700 -0.025 0.000 2.949 253 N HA 0.010 4.752 4.740 0.004 0.000 0.243 253 N C -0.520 174.979 175.510 -0.018 0.000 1.113 253 N CA -0.496 52.543 53.050 -0.019 0.000 0.980 253 N CB 0.672 39.148 38.487 -0.019 0.000 1.256 253 N HN 0.592 nan 8.380 nan 0.000 0.508 254 D N 1.438 121.829 120.400 -0.016 0.000 2.158 254 D HA -0.197 4.446 4.640 0.004 0.000 0.197 254 D C 0.909 177.202 176.300 -0.013 0.000 0.995 254 D CA 1.310 55.301 54.000 -0.014 0.000 0.846 254 D CB 0.204 40.997 40.800 -0.012 0.000 0.941 254 D HN 0.539 nan 8.370 nan 0.000 0.456 255 D N -0.092 120.302 120.400 -0.011 0.000 2.097 255 D HA -0.127 4.516 4.640 0.004 0.000 0.195 255 D C 1.658 177.952 176.300 -0.011 0.000 0.989 255 D CA 0.970 54.964 54.000 -0.010 0.000 0.827 255 D CB -0.117 40.678 40.800 -0.008 0.000 0.966 255 D HN 0.166 nan 8.370 nan 0.000 0.456 256 K N 0.231 120.623 120.400 -0.012 0.000 2.444 256 K HA -0.023 4.299 4.320 0.004 0.000 0.193 256 K C -0.104 176.487 176.600 -0.016 0.000 1.024 256 K CA 0.025 56.304 56.287 -0.013 0.000 1.077 256 K CB 0.038 32.530 32.500 -0.014 0.000 0.833 256 K HN -0.061 nan 8.250 nan 0.000 0.517 257 N N 0.292 118.982 118.700 -0.018 0.000 2.705 257 N HA -0.183 4.559 4.740 0.004 0.000 0.255 257 N C -1.961 173.534 175.510 -0.026 0.000 1.008 257 N CA 0.673 53.711 53.050 -0.021 0.000 0.742 257 N CB -0.702 37.773 38.487 -0.019 0.000 0.906 257 N HN -0.008 nan 8.380 nan 0.000 0.541 258 V N 0.193 120.090 119.914 -0.027 0.000 3.048 258 V HA 0.380 4.502 4.120 0.004 0.000 0.303 258 V C -0.253 175.820 176.094 -0.035 0.000 1.214 258 V CA -0.972 61.309 62.300 -0.032 0.000 0.984 258 V CB 2.285 34.091 31.823 -0.028 0.000 1.054 258 V HN -0.027 nan 8.190 nan 0.000 0.430 259 V N 3.190 123.079 119.914 -0.043 0.000 2.385 259 V HA 0.306 4.428 4.120 0.004 0.000 0.269 259 V C 0.226 176.292 176.094 -0.046 0.000 1.043 259 V CA -0.458 61.813 62.300 -0.048 0.000 0.906 259 V CB 0.995 32.782 31.823 -0.060 0.000 0.995 259 V HN 0.901 nan 8.190 nan 0.000 0.467 260 E N 5.821 125.996 120.200 -0.041 0.000 2.194 260 E HA 0.487 4.840 4.350 0.004 0.000 0.284 260 E C -0.733 175.839 176.600 -0.046 0.000 1.035 260 E CA -0.155 56.223 56.400 -0.036 0.000 0.836 260 E CB 1.341 31.024 29.700 -0.027 0.000 1.070 260 E HN 0.553 nan 8.360 nan 0.000 0.401 261 I N 1.984 122.528 120.570 -0.044 0.000 2.750 261 I HA 0.396 4.569 4.170 0.004 0.000 0.308 261 I C -0.495 175.604 176.117 -0.030 0.000 1.016 261 I CA -1.293 59.976 61.300 -0.052 0.000 1.098 261 I CB 1.935 39.901 38.000 -0.057 0.000 1.279 261 I HN 0.190 nan 8.210 nan 0.000 0.454 262 V N 4.981 124.879 119.914 -0.026 0.000 2.482 262 V HA 0.399 4.521 4.120 0.004 0.000 0.295 262 V C -0.131 175.973 176.094 0.017 0.000 1.026 262 V CA -0.620 61.679 62.300 -0.001 0.000 0.856 262 V CB 1.707 33.534 31.823 0.008 0.000 1.001 262 V HN 0.546 nan 8.190 nan 0.000 0.424 263 V N 1.516 121.445 119.914 0.024 0.000 3.177 263 V HA 0.856 4.978 4.120 0.004 0.000 0.319 263 V C -0.551 175.573 176.094 0.050 0.000 1.125 263 V CA -0.676 61.651 62.300 0.045 0.000 1.029 263 V CB 2.202 34.049 31.823 0.039 0.000 1.119 263 V HN 0.929 nan 8.190 nan 0.000 0.452 264 E N 0.896 121.136 120.200 0.066 0.000 2.294 264 E HA 0.210 4.562 4.350 0.004 0.000 0.272 264 E C -1.699 174.936 176.600 0.058 0.000 0.896 264 E CA -0.556 55.880 56.400 0.060 0.000 0.802 264 E CB 1.684 31.427 29.700 0.072 0.000 1.267 264 E HN 0.966 nan 8.360 nan 0.000 0.406 265 D N 3.386 123.807 120.400 0.035 0.000 2.371 265 D HA -0.018 4.624 4.640 0.004 0.000 0.256 265 D C 1.133 177.440 176.300 0.012 0.000 1.193 265 D CA 0.327 54.337 54.000 0.017 0.000 0.881 265 D CB 1.540 42.345 40.800 0.007 0.000 1.143 265 D HN 0.612 nan 8.370 nan 0.000 0.473 266 T N 1.630 116.176 114.554 -0.012 0.000 2.915 266 T HA -0.107 4.246 4.350 0.004 0.000 0.269 266 T C 1.301 175.985 174.700 -0.027 0.000 1.071 266 T CA 0.760 62.849 62.100 -0.019 0.000 1.132 266 T CB -0.013 68.791 68.868 -0.106 0.000 0.878 266 T HN 0.388 nan 8.240 nan 0.000 0.479 267 K N 0.939 121.316 120.400 -0.038 0.000 2.589 267 K HA 0.173 4.495 4.320 0.004 0.000 0.204 267 K C 1.157 177.749 176.600 -0.013 0.000 1.029 267 K CA 0.626 56.895 56.287 -0.030 0.000 1.177 267 K CB 0.123 32.600 32.500 -0.038 0.000 0.902 267 K HN 0.438 nan 8.250 nan 0.000 0.501 268 T N -1.628 112.924 114.554 -0.003 0.000 3.852 268 T HA -0.014 4.338 4.350 0.004 0.000 0.302 268 T C -0.510 174.197 174.700 0.011 0.000 0.887 268 T CA -0.284 61.818 62.100 0.003 0.000 0.826 268 T CB -0.444 68.425 68.868 0.002 0.000 1.185 268 T HN 0.418 nan 8.240 nan 0.000 0.787 269 N N 0.836 119.546 118.700 0.017 0.000 2.678 269 N HA -0.203 4.539 4.740 0.004 0.000 0.249 269 N C -0.414 175.111 175.510 0.025 0.000 1.119 269 N CA 0.776 53.842 53.050 0.027 0.000 0.718 269 N CB -0.525 37.978 38.487 0.027 0.000 1.060 269 N HN 0.325 nan 8.380 nan 0.000 0.552 270 K N 2.212 122.624 120.400 0.020 0.000 2.285 270 K HA 0.193 4.515 4.320 0.004 0.000 0.286 270 K C 0.032 176.645 176.600 0.022 0.000 1.072 270 K CA -0.265 56.033 56.287 0.018 0.000 0.913 270 K CB 0.884 33.392 32.500 0.013 0.000 1.067 270 K HN 0.167 nan 8.250 nan 0.000 0.479 271 Q N 2.640 122.454 119.800 0.023 0.000 2.417 271 Q HA 0.145 4.487 4.340 0.004 0.000 0.241 271 Q C -0.899 175.113 176.000 0.020 0.000 1.008 271 Q CA 0.037 55.855 55.803 0.026 0.000 0.901 271 Q CB 0.709 29.462 28.738 0.025 0.000 1.259 271 Q HN 0.760 nan 8.270 nan 0.000 0.489 272 E N 1.583 121.795 120.200 0.019 0.000 2.407 272 E HA 0.297 4.650 4.350 0.004 0.000 0.279 272 E C -1.591 175.015 176.600 0.010 0.000 1.012 272 E CA -0.762 55.646 56.400 0.013 0.000 0.800 272 E CB 1.349 31.057 29.700 0.013 0.000 1.276 272 E HN 0.671 nan 8.360 nan 0.000 0.452 273 N N 2.104 120.807 118.700 0.004 0.000 2.361 273 N HA 0.507 5.250 4.740 0.004 0.000 0.302 273 N C -1.158 174.349 175.510 -0.006 0.000 1.074 273 N CA -0.373 52.676 53.050 -0.002 0.000 0.850 273 N CB 1.445 39.931 38.487 -0.003 0.000 1.228 273 N HN 0.254 nan 8.380 nan 0.000 0.491 274 L N 0.767 121.983 121.223 -0.012 0.000 2.322 274 L HA 0.535 4.877 4.340 0.004 0.000 0.252 274 L C -0.124 176.731 176.870 -0.025 0.000 1.055 274 L CA -0.531 54.298 54.840 -0.017 0.000 0.849 274 L CB 1.677 43.725 42.059 -0.019 0.000 1.446 274 L HN 0.469 nan 8.230 nan 0.000 0.416 275 E N -0.211 119.972 120.200 -0.028 0.000 2.390 275 E HA 0.877 5.229 4.350 0.004 0.000 0.277 275 E C -1.678 174.899 176.600 -0.038 0.000 0.939 275 E CA -1.005 55.375 56.400 -0.032 0.000 0.769 275 E CB 2.790 32.474 29.700 -0.026 0.000 1.251 275 E HN 0.682 nan 8.360 nan 0.000 0.450 276 A N 1.500 124.293 122.820 -0.044 0.000 2.594 276 A HA 0.376 4.698 4.320 0.004 0.000 0.296 276 A C -0.486 177.065 177.584 -0.055 0.000 1.061 276 A CA -0.590 51.416 52.037 -0.051 0.000 0.689 276 A CB 1.205 20.169 19.000 -0.060 0.000 1.280 276 A HN 0.567 nan 8.150 nan 0.000 0.406 277 E N -0.195 119.971 120.200 -0.057 0.000 2.268 277 E HA 0.150 4.503 4.350 0.004 0.000 0.195 277 E C 0.137 176.694 176.600 -0.072 0.000 0.995 277 E CA 1.436 57.801 56.400 -0.058 0.000 0.836 277 E CB 0.140 29.807 29.700 -0.055 0.000 0.763 277 E HN 0.438 nan 8.360 nan 0.000 0.491 278 V N 0.970 120.832 119.914 -0.088 0.000 2.733 278 V HA 0.296 4.418 4.120 0.004 0.000 0.306 278 V C -1.402 174.631 176.094 -0.102 0.000 1.084 278 V CA -1.048 61.189 62.300 -0.105 0.000 0.905 278 V CB 2.151 33.884 31.823 -0.150 0.000 1.010 278 V HN -0.014 nan 8.190 nan 0.000 0.424 279 L N 5.777 126.945 121.223 -0.093 0.000 2.313 279 L HA 0.744 5.086 4.340 0.004 0.000 0.283 279 L C -1.012 175.809 176.870 -0.081 0.000 1.013 279 L CA -0.373 54.414 54.840 -0.088 0.000 0.816 279 L CB 1.491 43.494 42.059 -0.094 0.000 1.236 279 L HN 0.639 nan 8.230 nan 0.000 0.419 280 L N 6.535 127.717 121.223 -0.068 0.000 2.272 280 L HA 0.532 4.874 4.340 0.004 0.000 0.289 280 L C -0.913 175.944 176.870 -0.022 0.000 1.032 280 L CA -0.173 54.642 54.840 -0.042 0.000 0.810 280 L CB 1.507 43.550 42.059 -0.028 0.000 1.205 280 L HN 0.423 nan 8.230 nan 0.000 0.422 281 V N 5.928 125.837 119.914 -0.009 0.000 2.320 281 V HA 0.583 4.705 4.120 0.004 0.000 0.265 281 V C 0.687 176.818 176.094 0.062 0.000 1.048 281 V CA 0.058 62.370 62.300 0.022 0.000 0.865 281 V CB 0.472 32.310 31.823 0.024 0.000 1.043 281 V HN 0.924 nan 8.190 nan 0.000 0.474 282 A N 4.408 127.275 122.820 0.078 0.000 3.248 282 A HA 0.511 4.833 4.320 0.004 0.000 0.315 282 A C 0.505 178.152 177.584 0.105 0.000 0.974 282 A CA -0.183 51.906 52.037 0.087 0.000 0.939 282 A CB 0.647 19.695 19.000 0.080 0.000 1.061 282 A HN 1.038 nan 8.150 nan 0.000 0.481 283 V N -1.587 118.401 119.914 0.122 0.000 3.337 283 V HA 0.595 4.717 4.120 0.004 0.000 0.343 283 V C 0.703 176.844 176.094 0.079 0.000 1.302 283 V CA 0.304 62.673 62.300 0.115 0.000 1.268 283 V CB -1.447 30.461 31.823 0.142 0.000 1.185 283 V HN 1.817 nan 8.190 nan 0.000 0.447 284 G N 0.622 109.470 108.800 0.079 0.000 2.498 284 G HA2 -0.017 3.945 3.960 0.004 0.000 0.651 284 G HA3 -0.017 3.945 3.960 0.004 0.000 0.651 284 G C -0.706 174.232 174.900 0.063 0.000 1.284 284 G CA -0.607 44.534 45.100 0.068 0.000 0.950 284 G HN 0.651 nan 8.290 nan 0.000 0.511 285 R N -0.402 120.134 120.500 0.059 0.000 2.795 285 R HA 0.774 5.117 4.340 0.004 0.000 0.275 285 R C 0.306 176.641 176.300 0.057 0.000 0.981 285 R CA -0.920 55.215 56.100 0.058 0.000 0.917 285 R CB 2.335 32.667 30.300 0.054 0.000 1.202 285 R HN 0.958 nan 8.270 nan 0.000 0.469 286 R N 0.366 120.905 120.500 0.065 0.000 2.855 286 R HA 0.598 4.940 4.340 0.004 0.000 0.266 286 R C -2.999 173.352 176.300 0.086 0.000 1.034 286 R CA -2.292 53.847 56.100 0.066 0.000 0.944 286 R CB 1.232 31.565 30.300 0.055 0.000 1.219 286 R HN 0.221 nan 8.270 nan 0.000 0.474 287 P HA -0.053 nan 4.420 nan 0.000 0.267 287 P C -1.647 175.734 177.300 0.135 0.000 1.200 287 P CA 0.128 63.279 63.100 0.086 0.000 0.772 287 P CB 0.148 31.874 31.700 0.042 0.000 0.855 288 Y N 4.034 124.341 120.300 0.011 0.000 2.326 288 Y HA 0.475 5.027 4.550 0.004 0.000 0.329 288 Y C 0.495 176.405 175.900 0.018 0.000 0.973 288 Y CA -0.450 57.659 58.100 0.015 0.000 1.162 288 Y CB 0.753 39.223 38.460 0.016 0.000 1.147 288 Y HN 0.298 nan 8.280 nan 0.000 0.456 289 I N 2.360 122.706 120.570 -0.375 0.000 4.310 289 I HA 0.626 4.798 4.170 0.004 0.000 0.328 289 I C 0.222 176.120 176.117 -0.365 0.000 1.406 289 I CA -0.558 60.598 61.300 -0.239 0.000 1.174 289 I CB 0.272 38.218 38.000 -0.090 0.000 1.279 289 I HN 0.572 nan 8.210 nan 0.000 0.471 290 A N 1.770 124.126 122.820 -0.772 0.000 2.546 290 A HA 0.440 4.762 4.320 0.004 0.000 0.243 290 A C 1.592 179.034 177.584 -0.237 0.000 1.063 290 A CA 0.951 52.692 52.037 -0.492 0.000 0.757 290 A CB -0.603 18.060 19.000 -0.561 0.000 0.991 290 A HN 1.346 nan 8.150 nan 0.000 0.503 291 G N 1.035 109.778 108.800 -0.094 0.000 2.184 291 G HA2 -0.236 3.727 3.960 0.004 0.000 0.264 291 G HA3 -0.236 3.727 3.960 0.004 0.000 0.264 291 G C 0.707 175.612 174.900 0.010 0.000 0.975 291 G CA 0.715 45.806 45.100 -0.014 0.000 0.642 291 G HN 1.469 nan 8.290 nan 0.000 0.536 292 L N 0.508 121.736 121.223 0.009 0.000 2.179 292 L HA 0.480 4.822 4.340 0.004 0.000 0.208 292 L C 2.218 179.189 176.870 0.167 0.000 1.096 292 L CA 2.588 57.469 54.840 0.069 0.000 0.779 292 L CB -0.414 41.704 42.059 0.099 0.000 0.922 292 L HN 1.586 nan 8.230 nan 0.000 0.443 293 G N -2.083 106.799 108.800 0.135 0.000 2.132 293 G HA2 -0.274 3.689 3.960 0.004 0.000 0.234 293 G HA3 -0.274 3.689 3.960 0.004 0.000 0.234 293 G C 1.131 176.131 174.900 0.166 0.000 0.989 293 G CA 0.624 45.819 45.100 0.158 0.000 0.676 293 G HN 0.791 nan 8.290 nan 0.000 0.522 294 A N 0.624 123.522 122.820 0.130 0.000 1.933 294 A HA 0.044 4.366 4.320 0.004 0.000 0.218 294 A C 2.259 179.810 177.584 -0.055 0.000 1.175 294 A CA 2.174 54.207 52.037 -0.007 0.000 0.628 294 A CB -0.266 18.748 19.000 0.023 0.000 0.814 294 A HN 0.934 nan 8.150 nan 0.000 0.444 295 E N 0.978 121.168 120.200 -0.017 0.000 2.150 295 E HA -0.213 4.139 4.350 0.004 0.000 0.193 295 E C 1.587 178.176 176.600 -0.018 0.000 0.985 295 E CA 1.481 57.870 56.400 -0.019 0.000 0.814 295 E CB -0.500 29.192 29.700 -0.012 0.000 0.752 295 E HN 0.645 nan 8.360 nan 0.000 0.466 296 K N 0.881 121.274 120.400 -0.012 0.000 2.063 296 K HA -0.061 4.261 4.320 0.004 0.000 0.208 296 K C 2.327 178.911 176.600 -0.028 0.000 1.048 296 K CA 1.946 58.228 56.287 -0.008 0.000 0.928 296 K CB -0.356 32.153 32.500 0.016 0.000 0.713 296 K HN 0.394 nan 8.250 nan 0.000 0.442 297 I N -3.767 116.754 120.570 -0.082 0.000 3.883 297 I HA 0.304 4.476 4.170 0.004 0.000 0.326 297 I C 0.754 176.915 176.117 0.074 0.000 1.283 297 I CA 0.294 61.551 61.300 -0.071 0.000 1.161 297 I CB 0.399 38.206 38.000 -0.322 0.000 1.012 297 I HN 0.212 nan 8.210 nan 0.000 0.421 298 G N 1.847 110.658 108.800 0.018 0.000 2.143 298 G HA2 -0.245 3.717 3.960 0.004 0.000 0.249 298 G HA3 -0.245 3.717 3.960 0.004 0.000 0.249 298 G C -0.065 174.833 174.900 -0.004 0.000 0.981 298 G CA -0.115 44.996 45.100 0.020 0.000 0.665 298 G HN 0.295 nan 8.290 nan 0.000 0.528 299 L N 1.341 122.557 121.223 -0.011 0.000 2.601 299 L HA 0.202 4.545 4.340 0.004 0.000 0.277 299 L C 1.125 177.964 176.870 -0.052 0.000 1.219 299 L CA 0.560 55.377 54.840 -0.039 0.000 0.915 299 L CB 0.372 42.381 42.059 -0.083 0.000 1.160 299 L HN 0.438 nan 8.230 nan 0.000 0.494 300 E N 2.919 123.080 120.200 -0.065 0.000 2.417 300 E HA 0.192 4.544 4.350 0.004 0.000 0.261 300 E C -1.216 175.355 176.600 -0.048 0.000 1.000 300 E CA -0.215 56.153 56.400 -0.054 0.000 0.919 300 E CB 0.582 30.249 29.700 -0.055 0.000 0.955 300 E HN 0.386 nan 8.360 nan 0.000 0.455 301 V N 6.122 126.016 119.914 -0.033 0.000 2.407 301 V HA 0.087 4.209 4.120 0.004 0.000 0.291 301 V C -0.099 175.993 176.094 -0.004 0.000 1.018 301 V CA -0.953 61.330 62.300 -0.028 0.000 0.842 301 V CB 1.434 33.241 31.823 -0.027 0.000 0.996 301 V HN 0.834 nan 8.190 nan 0.000 0.426 302 D N 4.423 124.835 120.400 0.019 0.000 2.372 302 D HA 0.050 4.692 4.640 0.004 0.000 0.243 302 D C 0.803 177.125 176.300 0.036 0.000 1.297 302 D CA -0.524 53.509 54.000 0.054 0.000 0.958 302 D CB 0.907 41.789 40.800 0.136 0.000 1.114 302 D HN 0.164 nan 8.370 nan 0.000 0.496 303 K N -1.073 119.348 120.400 0.035 0.000 2.574 303 K HA -0.006 4.316 4.320 0.004 0.000 0.193 303 K C 1.593 178.205 176.600 0.021 0.000 1.035 303 K CA 0.562 56.861 56.287 0.019 0.000 0.982 303 K CB -0.167 32.340 32.500 0.012 0.000 0.795 303 K HN 0.367 nan 8.250 nan 0.000 0.491 304 R N -1.436 119.087 120.500 0.039 0.000 2.397 304 R HA 0.093 4.435 4.340 0.004 0.000 0.241 304 R C 0.325 176.645 176.300 0.033 0.000 0.914 304 R CA 0.654 56.777 56.100 0.039 0.000 1.071 304 R CB 0.548 30.886 30.300 0.063 0.000 1.116 304 R HN 0.264 nan 8.270 nan 0.000 0.524 305 G N 1.337 110.151 108.800 0.023 0.000 2.141 305 G HA2 -0.295 3.667 3.960 0.004 0.000 0.242 305 G HA3 -0.295 3.667 3.960 0.004 0.000 0.242 305 G C -0.225 174.675 174.900 -0.000 0.000 0.982 305 G CA -0.051 45.053 45.100 0.006 0.000 0.662 305 G HN 0.281 nan 8.290 nan 0.000 0.527 306 R N -0.437 120.067 120.500 0.006 0.000 2.404 306 R HA 0.621 4.963 4.340 0.004 0.000 0.291 306 R C 0.508 176.732 176.300 -0.126 0.000 1.025 306 R CA -0.790 55.281 56.100 -0.049 0.000 0.991 306 R CB 1.099 31.386 30.300 -0.021 0.000 1.053 306 R HN 0.196 nan 8.270 nan 0.000 0.479 307 L N 3.059 124.179 121.223 -0.171 0.000 2.369 307 L HA 0.131 4.473 4.340 0.004 0.000 0.279 307 L C -0.060 176.595 176.870 -0.359 0.000 1.108 307 L CA -0.459 54.275 54.840 -0.178 0.000 0.852 307 L CB 0.878 42.874 42.059 -0.105 0.000 1.169 307 L HN 0.320 nan 8.230 nan 0.000 0.452 308 V N 5.764 125.515 119.914 -0.272 0.000 2.637 308 V HA 0.233 4.356 4.120 0.004 0.000 0.296 308 V C 0.370 176.340 176.094 -0.207 0.000 1.046 308 V CA 0.080 62.202 62.300 -0.297 0.000 1.066 308 V CB 1.015 32.824 31.823 -0.023 0.000 0.968 308 V HN 0.625 nan 8.190 nan 0.000 0.483 309 I N 1.110 121.570 120.570 -0.183 0.000 3.174 309 I HA 0.813 4.985 4.170 0.004 0.000 0.313 309 I C -0.834 175.320 176.117 0.062 0.000 1.155 309 I CA -1.139 60.134 61.300 -0.044 0.000 0.977 309 I CB 2.396 40.374 38.000 -0.037 0.000 1.248 309 I HN 0.589 nan 8.210 nan 0.000 0.453 310 D N 0.164 120.573 120.400 0.014 0.000 2.564 310 D HA 0.178 4.821 4.640 0.004 0.000 0.273 310 D C 0.423 176.670 176.300 -0.089 0.000 1.192 310 D CA -0.332 53.666 54.000 -0.003 0.000 1.080 310 D CB 0.313 41.107 40.800 -0.011 0.000 1.160 310 D HN 0.704 nan 8.370 nan 0.000 0.607 311 D N -1.287 119.053 120.400 -0.100 0.000 2.392 311 D HA -0.172 4.471 4.640 0.004 0.000 0.228 311 D C 0.481 176.597 176.300 -0.306 0.000 1.003 311 D CA 0.595 54.487 54.000 -0.180 0.000 0.917 311 D CB -0.089 40.666 40.800 -0.074 0.000 0.890 311 D HN 0.214 nan 8.370 nan 0.000 0.532 312 Q N -0.765 118.903 119.800 -0.220 0.000 2.172 312 Q HA 0.173 4.515 4.340 0.004 0.000 0.217 312 Q C 0.044 176.046 176.000 0.003 0.000 0.832 312 Q CA -0.511 55.218 55.803 -0.123 0.000 1.010 312 Q CB -0.157 28.601 28.738 0.033 0.000 1.133 312 Q HN 0.345 nan 8.270 nan 0.000 0.489 313 F N -0.763 119.225 119.950 0.063 0.000 2.914 313 F HA -0.282 4.248 4.527 0.004 0.000 0.304 313 F C 0.314 176.122 175.800 0.014 0.000 0.712 313 F CA 0.151 58.173 58.000 0.037 0.000 1.211 313 F CB -1.537 37.485 39.000 0.037 0.000 1.515 313 F HN 0.126 nan 8.300 nan 0.000 0.350 314 N N 1.346 120.116 118.700 0.116 0.000 2.529 314 N HA 0.392 5.134 4.740 0.004 0.000 0.278 314 N C 0.445 175.972 175.510 0.029 0.000 1.146 314 N CA 0.610 53.704 53.050 0.074 0.000 0.980 314 N CB 1.414 39.932 38.487 0.051 0.000 1.124 314 N HN 0.314 nan 8.380 nan 0.000 0.458 315 S N 0.910 116.620 115.700 0.017 0.000 2.566 315 S HA 0.190 4.662 4.470 0.004 0.000 0.277 315 S C 1.239 175.793 174.600 -0.077 0.000 1.150 315 S CA -0.462 57.725 58.200 -0.021 0.000 1.032 315 S CB 0.678 63.887 63.200 0.015 0.000 1.157 315 S HN 0.620 nan 8.310 nan 0.000 0.507 316 K N -0.623 119.667 120.400 -0.183 0.000 2.283 316 K HA -0.005 4.317 4.320 0.004 0.000 0.202 316 K C -0.616 175.709 176.600 -0.457 0.000 1.048 316 K CA 0.747 56.824 56.287 -0.350 0.000 0.948 316 K CB -0.582 31.612 32.500 -0.510 0.000 0.742 316 K HN 0.472 nan 8.250 nan 0.000 0.458 317 F N 2.654 122.539 119.950 -0.109 0.000 2.404 317 F HA 0.248 4.778 4.527 0.004 0.000 0.354 317 F C -1.400 174.321 175.800 -0.132 0.000 1.122 317 F CA -2.898 55.022 58.000 -0.135 0.000 1.080 317 F CB 1.462 40.286 39.000 -0.293 0.000 1.131 317 F HN -0.150 nan 8.300 nan 0.000 0.471 318 P HA -0.210 nan 4.420 nan 0.000 0.221 318 P C 0.634 178.016 177.300 0.135 0.000 1.145 318 P CA 1.781 64.951 63.100 0.116 0.000 0.795 318 P CB -0.268 31.514 31.700 0.136 0.000 0.775 319 H N -2.259 116.892 119.070 0.135 0.000 2.529 319 H HA 0.416 4.974 4.556 0.004 0.000 0.277 319 H C 0.561 175.949 175.328 0.102 0.000 1.004 319 H CA -0.434 55.671 56.048 0.095 0.000 1.167 319 H CB -0.696 29.111 29.762 0.075 0.000 1.445 319 H HN 0.051 nan 8.280 nan 0.000 0.554 320 I N 2.056 122.504 120.570 -0.202 0.000 2.420 320 I HA 0.280 4.452 4.170 0.004 0.000 0.282 320 I C -0.589 175.545 176.117 0.029 0.000 1.019 320 I CA -0.700 60.555 61.300 -0.075 0.000 1.130 320 I CB 1.541 39.481 38.000 -0.100 0.000 1.262 320 I HN 0.132 nan 8.210 nan 0.000 0.454 321 K N 4.753 125.186 120.400 0.054 0.000 2.118 321 K HA 0.777 5.100 4.320 0.004 0.000 0.254 321 K C -0.973 175.668 176.600 0.069 0.000 0.961 321 K CA -0.783 55.553 56.287 0.082 0.000 0.876 321 K CB 2.745 35.294 32.500 0.082 0.000 1.077 321 K HN 0.240 nan 8.250 nan 0.000 0.440 322 V N 2.187 122.155 119.914 0.091 0.000 2.588 322 V HA 0.461 4.583 4.120 0.004 0.000 0.304 322 V C -0.626 175.501 176.094 0.054 0.000 1.042 322 V CA -0.887 61.445 62.300 0.053 0.000 0.877 322 V CB 1.593 33.431 31.823 0.026 0.000 0.996 322 V HN 0.637 nan 8.190 nan 0.000 0.425 323 V N 1.138 121.038 119.914 -0.023 0.000 3.078 323 V HA 1.121 5.243 4.120 0.004 0.000 0.311 323 V C 0.229 176.300 176.094 -0.040 0.000 1.138 323 V CA 0.086 62.339 62.300 -0.079 0.000 1.007 323 V CB 1.204 32.876 31.823 -0.252 0.000 1.045 323 V HN 1.967 nan 8.190 nan 0.000 0.432 324 G N 2.004 110.792 108.800 -0.020 0.000 2.584 324 G HA2 -0.182 3.780 3.960 0.004 0.000 0.229 324 G HA3 -0.182 3.780 3.960 0.004 0.000 0.229 324 G C 0.027 174.938 174.900 0.019 0.000 1.320 324 G CA 0.574 45.669 45.100 -0.008 0.000 0.891 324 G HN 1.024 nan 8.290 nan 0.000 0.573 325 D N -0.728 119.680 120.400 0.014 0.000 2.228 325 D HA -0.055 4.587 4.640 0.004 0.000 0.203 325 D C 2.422 178.742 176.300 0.034 0.000 0.988 325 D CA 1.395 55.411 54.000 0.028 0.000 0.864 325 D CB -0.114 40.702 40.800 0.026 0.000 0.928 325 D HN 0.551 nan 8.370 nan 0.000 0.469 326 V N -0.729 119.202 119.914 0.028 0.000 3.141 326 V HA -0.077 4.045 4.120 0.004 0.000 0.265 326 V C 1.169 177.244 176.094 -0.032 0.000 1.126 326 V CA 1.393 63.706 62.300 0.022 0.000 1.141 326 V CB 0.164 32.007 31.823 0.032 0.000 0.743 326 V HN 0.193 nan 8.190 nan 0.000 0.492 327 T N -1.969 112.558 114.554 -0.045 0.000 2.644 327 T HA 0.437 4.789 4.350 0.004 0.000 0.253 327 T C -0.560 174.109 174.700 -0.051 0.000 0.910 327 T CA -0.657 61.343 62.100 -0.167 0.000 1.066 327 T CB 0.682 69.434 68.868 -0.193 0.000 1.484 327 T HN 0.038 nan 8.240 nan 0.000 0.560 328 F N 1.318 121.277 119.950 0.015 0.000 2.485 328 F HA 0.526 5.055 4.527 0.004 0.000 0.327 328 F C 1.587 177.366 175.800 -0.036 0.000 1.203 328 F CA 0.521 58.502 58.000 -0.033 0.000 1.295 328 F CB -0.572 38.371 39.000 -0.095 0.000 1.191 328 F HN 0.961 nan 8.300 nan 0.000 0.588 329 G N 0.939 109.832 108.800 0.154 0.000 2.663 329 G HA2 -0.004 3.959 3.960 0.004 0.000 0.686 329 G HA3 -0.004 3.959 3.960 0.004 0.000 0.686 329 G C -3.042 171.911 174.900 0.088 0.000 1.288 329 G CA -1.362 43.780 45.100 0.071 0.000 0.836 329 G HN 0.596 nan 8.290 nan 0.000 0.584 330 P HA 0.263 nan 4.420 nan 0.000 0.268 330 P C 0.251 177.566 177.300 0.025 0.000 1.205 330 P CA 0.056 63.187 63.100 0.052 0.000 0.771 330 P CB 0.378 32.102 31.700 0.040 0.000 0.858 331 M N 3.421 123.033 119.600 0.020 0.000 3.213 331 M HA 0.237 4.719 4.480 0.004 0.000 0.275 331 M C -0.211 176.067 176.300 -0.037 0.000 1.424 331 M CA 0.312 55.615 55.300 0.005 0.000 1.561 331 M CB -0.612 32.006 32.600 0.030 0.000 1.109 331 M HN 0.192 nan 8.290 nan 0.000 0.552 332 L N -0.317 120.837 121.223 -0.114 0.000 2.370 332 L HA 0.626 4.968 4.340 0.004 0.000 0.266 332 L C 1.076 177.792 176.870 -0.257 0.000 1.002 332 L CA -0.582 54.117 54.840 -0.235 0.000 0.818 332 L CB 1.892 43.649 42.059 -0.504 0.000 1.325 332 L HN 0.512 nan 8.230 nan 0.000 0.418 333 A N 0.661 123.372 122.820 -0.181 0.000 1.898 333 A HA -0.171 4.151 4.320 0.004 0.000 0.216 333 A C 1.985 179.514 177.584 -0.092 0.000 1.181 333 A CA 1.598 53.583 52.037 -0.086 0.000 0.620 333 A CB -0.792 18.215 19.000 0.011 0.000 0.819 333 A HN 0.940 nan 8.150 nan 0.000 0.442 334 H N -0.829 118.226 119.070 -0.025 0.000 2.423 334 H HA -0.022 4.536 4.556 0.004 0.000 0.297 334 H C 1.795 177.097 175.328 -0.043 0.000 1.075 334 H CA 1.375 57.399 56.048 -0.040 0.000 1.342 334 H CB -0.394 29.344 29.762 -0.039 0.000 1.395 334 H HN 0.503 nan 8.280 nan 0.000 0.530 335 K N 1.497 121.732 120.400 -0.274 0.000 2.057 335 K HA -0.022 4.300 4.320 0.004 0.000 0.206 335 K C 2.428 178.988 176.600 -0.067 0.000 1.050 335 K CA 1.027 57.243 56.287 -0.117 0.000 0.935 335 K CB -0.131 32.305 32.500 -0.107 0.000 0.715 335 K HN 0.261 nan 8.250 nan 0.000 0.439 336 A N 1.670 124.434 122.820 -0.093 0.000 1.908 336 A HA -0.194 4.128 4.320 0.004 0.000 0.218 336 A C 1.883 179.396 177.584 -0.118 0.000 1.181 336 A CA 1.695 53.681 52.037 -0.084 0.000 0.627 336 A CB -0.453 18.498 19.000 -0.081 0.000 0.818 336 A HN 0.477 nan 8.150 nan 0.000 0.445 337 E N -0.154 119.976 120.200 -0.117 0.000 2.051 337 E HA -0.237 4.115 4.350 0.004 0.000 0.192 337 E C 2.064 178.589 176.600 -0.125 0.000 0.991 337 E CA 1.438 57.751 56.400 -0.145 0.000 0.799 337 E CB -0.269 29.360 29.700 -0.118 0.000 0.748 337 E HN 0.956 nan 8.360 nan 0.000 0.449 338 E N 1.142 121.290 120.200 -0.087 0.000 2.204 338 E HA -0.185 4.168 4.350 0.004 0.000 0.194 338 E C 1.695 178.222 176.600 -0.122 0.000 0.989 338 E CA 0.904 57.256 56.400 -0.080 0.000 0.824 338 E CB -0.133 29.533 29.700 -0.056 0.000 0.756 338 E HN 0.282 nan 8.360 nan 0.000 0.477 339 E N 0.878 120.980 120.200 -0.163 0.000 2.107 339 E HA -0.078 4.274 4.350 0.004 0.000 0.191 339 E C 2.215 178.525 176.600 -0.485 0.000 0.982 339 E CA 0.823 57.001 56.400 -0.371 0.000 0.809 339 E CB -0.179 29.346 29.700 -0.293 0.000 0.756 339 E HN 0.484 nan 8.360 nan 0.000 0.459 340 G N 1.404 110.024 108.800 -0.300 0.000 2.418 340 G HA2 -0.244 3.718 3.960 0.004 0.000 0.217 340 G HA3 -0.244 3.718 3.960 0.004 0.000 0.217 340 G C 1.598 176.376 174.900 -0.203 0.000 1.158 340 G CA 0.557 45.505 45.100 -0.253 0.000 0.771 340 G HN 0.111 nan 8.290 nan 0.000 0.545 341 I N 1.254 121.731 120.570 -0.156 0.000 2.202 341 I HA -0.144 4.029 4.170 0.004 0.000 0.242 341 I C 3.313 179.392 176.117 -0.064 0.000 1.091 341 I CA 0.922 62.169 61.300 -0.088 0.000 1.368 341 I CB -0.238 37.729 38.000 -0.056 0.000 1.058 341 I HN 0.248 nan 8.210 nan 0.000 0.410 342 A N 0.830 123.601 122.820 -0.080 0.000 1.908 342 A HA -0.217 4.105 4.320 0.004 0.000 0.218 342 A C 2.542 180.137 177.584 0.019 0.000 1.181 342 A CA 2.018 54.068 52.037 0.021 0.000 0.627 342 A CB -0.883 18.192 19.000 0.125 0.000 0.818 342 A HN 0.447 nan 8.150 nan 0.000 0.445 343 A N -0.660 122.047 122.820 -0.189 0.000 1.883 343 A HA -0.033 4.289 4.320 0.004 0.000 0.217 343 A C 2.241 179.804 177.584 -0.035 0.000 1.186 343 A CA 1.925 53.892 52.037 -0.117 0.000 0.624 343 A CB -0.970 17.852 19.000 -0.296 0.000 0.822 343 A HN 0.432 nan 8.150 nan 0.000 0.444 344 V N 0.156 120.032 119.914 -0.063 0.000 2.427 344 V HA -0.235 3.888 4.120 0.004 0.000 0.248 344 V C 2.347 178.479 176.094 0.064 0.000 1.051 344 V CA 2.122 64.406 62.300 -0.027 0.000 1.048 344 V CB -0.857 30.954 31.823 -0.020 0.000 0.666 344 V HN 0.628 nan 8.190 nan 0.000 0.456 345 E N -0.398 119.835 120.200 0.056 0.000 2.153 345 E HA -0.227 4.125 4.350 0.004 0.000 0.194 345 E C 2.216 178.841 176.600 0.040 0.000 0.988 345 E CA 1.327 57.763 56.400 0.060 0.000 0.811 345 E CB -0.214 29.519 29.700 0.056 0.000 0.746 345 E HN 0.538 nan 8.360 nan 0.000 0.466 346 M N 0.415 120.057 119.600 0.070 0.000 2.117 346 M HA -0.178 4.304 4.480 0.004 0.000 0.262 346 M C 2.248 178.592 176.300 0.073 0.000 1.065 346 M CA 1.347 56.694 55.300 0.078 0.000 1.114 346 M CB -0.168 32.518 32.600 0.143 0.000 1.361 346 M HN 0.136 nan 8.290 nan 0.000 0.408 347 L N -0.584 120.688 121.223 0.082 0.000 2.083 347 L HA -0.229 4.113 4.340 0.004 0.000 0.209 347 L C 2.681 179.704 176.870 0.254 0.000 1.083 347 L CA 1.008 55.912 54.840 0.106 0.000 0.752 347 L CB -0.728 41.290 42.059 -0.067 0.000 0.899 347 L HN 0.256 nan 8.230 nan 0.000 0.433 348 K N -0.039 120.524 120.400 0.271 0.000 2.044 348 K HA -0.067 4.255 4.320 0.004 0.000 0.204 348 K C 2.026 178.646 176.600 0.033 0.000 1.045 348 K CA 1.928 58.332 56.287 0.196 0.000 0.951 348 K CB -0.047 32.537 32.500 0.140 0.000 0.738 348 K HN 0.381 nan 8.250 nan 0.000 0.443 349 T N -3.878 110.640 114.554 -0.059 0.000 3.023 349 T HA 0.230 4.582 4.350 0.004 0.000 0.253 349 T C 1.191 175.769 174.700 -0.204 0.000 1.038 349 T CA 0.834 62.820 62.100 -0.189 0.000 0.962 349 T CB 0.609 69.223 68.868 -0.424 0.000 1.018 349 T HN 0.317 nan 8.240 nan 0.000 0.521 350 G N 1.827 110.573 108.800 -0.089 0.000 2.199 350 G HA2 -0.165 3.797 3.960 0.004 0.000 0.254 350 G HA3 -0.165 3.797 3.960 0.004 0.000 0.254 350 G C -0.035 174.908 174.900 0.073 0.000 0.982 350 G CA 0.405 45.511 45.100 0.010 0.000 0.632 350 G HN 1.229 nan 8.290 nan 0.000 0.529 351 H N -1.756 117.371 119.070 0.095 0.000 3.012 351 H HA 0.793 5.352 4.556 0.005 0.000 0.367 351 H C 0.033 175.435 175.328 0.123 0.000 1.211 351 H CA -0.442 55.668 56.048 0.103 0.000 1.139 351 H CB 1.445 31.255 29.762 0.081 0.000 1.838 351 H HN 1.160 nan 8.280 nan 0.000 0.550 352 G N -0.211 108.811 108.800 0.370 0.000 2.623 352 G HA2 0.487 4.449 3.960 0.004 0.000 0.290 352 G HA3 0.487 4.449 3.960 0.004 0.000 0.290 352 G C -2.262 172.846 174.900 0.347 0.000 1.437 352 G CA -0.848 44.448 45.100 0.326 0.000 0.798 352 G HN 0.981 nan 8.290 nan 0.000 0.488 353 H N -1.670 117.504 119.070 0.173 0.000 3.085 353 H HA 0.638 5.196 4.556 0.004 0.000 0.356 353 H C -1.636 173.734 175.328 0.070 0.000 1.178 353 H CA -0.432 55.688 56.048 0.119 0.000 1.214 353 H CB 2.231 32.035 29.762 0.071 0.000 1.881 353 H HN 0.485 nan 8.280 nan 0.000 0.538 354 V N 4.170 123.702 119.914 -0.637 0.000 2.531 354 V HA 0.253 4.375 4.120 0.004 0.000 0.301 354 V C -0.308 175.249 176.094 -0.895 0.000 1.034 354 V CA -1.014 60.929 62.300 -0.595 0.000 0.865 354 V CB 1.615 33.112 31.823 -0.542 0.000 0.995 354 V HN 0.796 nan 8.190 nan 0.000 0.424 355 N N 3.122 121.532 118.700 -0.482 0.000 2.602 355 N HA 0.218 4.960 4.740 0.004 0.000 0.238 355 N C 0.310 175.676 175.510 -0.241 0.000 1.084 355 N CA -0.215 52.698 53.050 -0.228 0.000 0.952 355 N CB 0.218 38.707 38.487 0.003 0.000 1.244 355 N HN 0.572 nan 8.380 nan 0.000 0.512 356 Y N 1.329 121.622 120.300 -0.011 0.000 2.639 356 Y HA 0.004 4.556 4.550 0.003 0.000 0.297 356 Y C 1.197 177.111 175.900 0.024 0.000 1.151 356 Y CA 0.679 58.784 58.100 0.008 0.000 1.335 356 Y CB -0.272 38.190 38.460 0.002 0.000 0.994 356 Y HN 0.570 nan 8.280 nan 0.000 0.548 357 N N -0.407 118.369 118.700 0.127 0.000 2.270 357 N HA -0.005 4.738 4.740 0.004 0.000 0.198 357 N C 0.412 175.957 175.510 0.058 0.000 1.117 357 N CA 0.022 53.131 53.050 0.098 0.000 0.845 357 N CB 0.103 38.645 38.487 0.093 0.000 0.980 357 N HN 0.309 nan 8.380 nan 0.000 0.486 358 N N 0.777 119.496 118.700 0.032 0.000 2.598 358 N HA 0.209 4.951 4.740 0.004 0.000 0.295 358 N C -1.254 174.247 175.510 -0.016 0.000 1.729 358 N CA -0.050 52.999 53.050 -0.002 0.000 0.877 358 N CB 0.600 39.078 38.487 -0.014 0.000 1.405 358 N HN -0.014 nan 8.380 nan 0.000 0.491 359 I N 2.804 123.379 120.570 0.007 0.000 2.312 359 I HA 0.374 4.547 4.170 0.004 0.000 0.290 359 I C -1.957 174.148 176.117 -0.020 0.000 1.008 359 I CA -1.885 59.435 61.300 0.033 0.000 1.226 359 I CB 1.371 39.414 38.000 0.072 0.000 1.371 359 I HN 0.063 nan 8.210 nan 0.000 0.468 360 P HA 0.224 nan 4.420 nan 0.000 0.276 360 P C -0.798 176.355 177.300 -0.245 0.000 1.244 360 P CA -0.362 62.607 63.100 -0.219 0.000 0.801 360 P CB 1.347 32.892 31.700 -0.260 0.000 1.006 361 S N 0.101 115.404 115.700 -0.661 0.000 2.513 361 S HA 0.595 5.068 4.470 0.004 0.000 0.299 361 S C -0.596 173.515 174.600 -0.815 0.000 1.087 361 S CA -0.555 57.144 58.200 -0.835 0.000 1.012 361 S CB 1.325 63.593 63.200 -1.554 0.000 1.044 361 S HN 0.280 nan 8.310 nan 0.000 0.485 362 V N 3.373 123.026 119.914 -0.436 0.000 2.808 362 V HA 0.511 4.633 4.120 0.004 0.000 0.308 362 V C -0.729 175.183 176.094 -0.303 0.000 1.099 362 V CA -0.650 61.422 62.300 -0.381 0.000 0.920 362 V CB 1.989 33.496 31.823 -0.525 0.000 1.014 362 V HN 0.935 nan 8.190 nan 0.000 0.425 363 M N 4.151 123.624 119.600 -0.212 0.000 2.227 363 M HA 0.526 5.008 4.480 0.004 0.000 0.335 363 M C -1.273 174.884 176.300 -0.239 0.000 1.053 363 M CA -0.483 54.780 55.300 -0.062 0.000 0.973 363 M CB 1.299 33.986 32.600 0.145 0.000 1.623 363 M HN 0.694 nan 8.290 nan 0.000 0.434 364 Y N 2.909 123.262 120.300 0.087 0.000 2.873 364 Y HA 0.205 4.758 4.550 0.004 0.000 0.375 364 Y C 1.032 176.971 175.900 0.065 0.000 1.070 364 Y CA -0.475 57.658 58.100 0.055 0.000 1.644 364 Y CB -0.666 37.816 38.460 0.036 0.000 1.495 364 Y HN 0.677 nan 8.280 nan 0.000 0.494 365 S N -1.412 114.379 115.700 0.151 0.000 2.652 365 S HA 0.302 4.775 4.470 0.004 0.000 0.267 365 S C -0.740 173.912 174.600 0.088 0.000 1.201 365 S CA -0.667 57.639 58.200 0.177 0.000 0.996 365 S CB 1.005 64.369 63.200 0.273 0.000 1.054 365 S HN 0.503 nan 8.310 nan 0.000 0.561 366 H N 1.248 120.317 119.070 -0.000 0.000 2.823 366 H HA 0.503 5.062 4.556 0.004 0.000 0.332 366 H C -2.730 172.472 175.328 -0.211 0.000 0.980 366 H CA -1.655 54.298 56.048 -0.159 0.000 1.286 366 H CB 1.456 31.050 29.762 -0.279 0.000 1.541 366 H HN 0.472 nan 8.280 nan 0.000 0.521 367 P HA 0.026 nan 4.420 nan 0.000 0.272 367 P C -0.552 176.455 177.300 -0.488 0.000 1.230 367 P CA -0.197 62.376 63.100 -0.879 0.000 0.788 367 P CB 1.510 32.724 31.700 -0.810 0.000 0.949 368 E N -0.268 119.698 120.200 -0.391 0.000 2.349 368 E HA 0.352 4.704 4.350 0.004 0.000 0.262 368 E C -0.580 175.945 176.600 -0.124 0.000 1.088 368 E CA -0.816 55.465 56.400 -0.197 0.000 0.899 368 E CB 0.745 30.320 29.700 -0.209 0.000 1.044 368 E HN 0.174 nan 8.360 nan 0.000 0.420 369 V N 1.025 120.928 119.914 -0.018 0.000 2.483 369 V HA 0.637 4.759 4.120 0.004 0.000 0.297 369 V C -0.536 175.670 176.094 0.187 0.000 1.027 369 V CA -0.657 61.709 62.300 0.112 0.000 0.855 369 V CB 1.288 33.242 31.823 0.218 0.000 0.995 369 V HN 0.758 nan 8.190 nan 0.000 0.424 370 A N 4.784 127.740 122.820 0.226 0.000 2.475 370 A HA 1.034 5.356 4.320 0.004 0.000 0.301 370 A C -1.470 176.346 177.584 0.387 0.000 1.059 370 A CA -0.649 51.503 52.037 0.192 0.000 0.710 370 A CB 1.737 20.714 19.000 -0.039 0.000 1.288 370 A HN 1.422 nan 8.150 nan 0.000 0.408 371 W N 0.100 121.367 121.300 -0.055 0.000 3.146 371 W HA 0.726 5.387 4.660 0.003 0.000 0.319 371 W C -2.030 174.414 176.519 -0.124 0.000 1.258 371 W CA -1.116 56.154 57.345 -0.124 0.000 1.189 371 W CB 1.175 30.610 29.460 -0.042 0.000 1.412 371 W HN 0.977 nan 8.180 nan 0.000 0.567 372 V N 2.917 122.779 119.914 -0.086 0.000 3.077 372 V HA 0.831 4.953 4.120 0.004 0.000 0.299 372 V C 0.227 176.297 176.094 -0.039 0.000 1.276 372 V CA 0.488 62.727 62.300 -0.102 0.000 0.993 372 V CB 1.336 33.094 31.823 -0.108 0.000 1.076 372 V HN 2.223 nan 8.190 nan 0.000 0.434 373 G N 5.177 113.991 108.800 0.023 0.000 2.508 373 G HA2 -0.082 3.880 3.960 0.004 0.000 0.220 373 G HA3 -0.082 3.880 3.960 0.004 0.000 0.220 373 G C -0.889 174.087 174.900 0.128 0.000 1.287 373 G CA -0.089 45.046 45.100 0.058 0.000 0.916 373 G HN 0.890 nan 8.290 nan 0.000 0.574 374 K N 1.472 121.948 120.400 0.125 0.000 2.174 374 K HA 0.586 4.908 4.320 0.004 0.000 0.275 374 K C 1.075 177.817 176.600 0.236 0.000 1.015 374 K CA 0.297 56.671 56.287 0.144 0.000 0.933 374 K CB 1.168 33.703 32.500 0.057 0.000 1.025 374 K HN 1.037 nan 8.250 nan 0.000 0.463 375 T N -1.776 112.886 114.554 0.181 0.000 2.810 375 T HA 0.206 4.558 4.350 0.004 0.000 0.277 375 T C 1.158 175.776 174.700 -0.137 0.000 0.973 375 T CA -0.498 61.620 62.100 0.031 0.000 0.949 375 T CB 0.844 69.699 68.868 -0.023 0.000 1.075 375 T HN 0.471 nan 8.240 nan 0.000 0.537 376 E N 0.166 120.231 120.200 -0.226 0.000 2.107 376 E HA -0.098 4.255 4.350 0.004 0.000 0.191 376 E C 2.069 178.616 176.600 -0.089 0.000 0.982 376 E CA 0.874 57.139 56.400 -0.225 0.000 0.809 376 E CB -0.063 29.571 29.700 -0.109 0.000 0.756 376 E HN 0.659 nan 8.360 nan 0.000 0.459 377 E N 1.187 121.352 120.200 -0.059 0.000 2.110 377 E HA -0.183 4.169 4.350 0.004 0.000 0.193 377 E C 1.949 178.549 176.600 0.000 0.000 0.988 377 E CA 1.098 57.489 56.400 -0.015 0.000 0.804 377 E CB -0.100 29.587 29.700 -0.022 0.000 0.745 377 E HN 0.286 nan 8.360 nan 0.000 0.458 378 Q N -0.282 119.512 119.800 -0.009 0.000 2.123 378 Q HA 0.009 4.351 4.340 0.004 0.000 0.199 378 Q C 2.204 178.209 176.000 0.008 0.000 0.966 378 Q CA 0.741 56.550 55.803 0.011 0.000 0.845 378 Q CB -0.018 28.737 28.738 0.029 0.000 0.907 378 Q HN 0.290 nan 8.270 nan 0.000 0.439 379 L N 0.560 121.761 121.223 -0.037 0.000 2.056 379 L HA -0.174 4.169 4.340 0.004 0.000 0.207 379 L C 2.254 179.189 176.870 0.108 0.000 1.078 379 L CA 1.201 56.031 54.840 -0.017 0.000 0.749 379 L CB -0.312 41.591 42.059 -0.259 0.000 0.901 379 L HN 0.148 nan 8.230 nan 0.000 0.433 380 K N 0.396 120.878 120.400 0.136 0.000 2.001 380 K HA -0.170 4.152 4.320 0.004 0.000 0.208 380 K C 2.269 178.919 176.600 0.083 0.000 1.048 380 K CA 1.675 58.054 56.287 0.154 0.000 0.932 380 K CB -0.383 32.199 32.500 0.136 0.000 0.715 380 K HN 0.330 nan 8.250 nan 0.000 0.437 381 E N 0.802 121.035 120.200 0.056 0.000 2.396 381 E HA -0.093 4.259 4.350 0.004 0.000 0.200 381 E C 1.492 178.115 176.600 0.038 0.000 1.023 381 E CA 1.414 57.837 56.400 0.038 0.000 0.857 381 E CB -0.575 29.142 29.700 0.028 0.000 0.775 381 E HN 0.460 nan 8.360 nan 0.000 0.525 382 A N -1.218 121.631 122.820 0.048 0.000 2.390 382 A HA 0.540 4.863 4.320 0.004 0.000 0.232 382 A C 2.029 179.645 177.584 0.053 0.000 1.233 382 A CA 0.943 53.007 52.037 0.045 0.000 0.907 382 A CB -0.311 18.715 19.000 0.044 0.000 0.967 382 A HN 1.485 nan 8.150 nan 0.000 0.512 383 G N 0.292 109.130 108.800 0.064 0.000 2.249 383 G HA2 -0.204 3.758 3.960 0.004 0.000 0.273 383 G HA3 -0.204 3.758 3.960 0.004 0.000 0.273 383 G C -0.050 174.897 174.900 0.078 0.000 1.036 383 G CA 0.364 45.501 45.100 0.062 0.000 0.824 383 G HN 0.333 nan 8.290 nan 0.000 0.504 384 I N 0.505 121.147 120.570 0.121 0.000 2.395 384 I HA 0.270 4.442 4.170 0.004 0.000 0.289 384 I C 0.239 176.476 176.117 0.201 0.000 1.023 384 I CA -1.168 60.221 61.300 0.149 0.000 1.350 384 I CB 1.340 39.435 38.000 0.158 0.000 1.409 384 I HN 0.094 nan 8.210 nan 0.000 0.507 385 D N 7.378 127.852 120.400 0.123 0.000 2.316 385 D HA 0.324 4.966 4.640 0.004 0.000 0.245 385 D C -0.806 175.564 176.300 0.117 0.000 1.171 385 D CA 0.151 54.182 54.000 0.050 0.000 0.856 385 D CB 0.200 41.009 40.800 0.015 0.000 1.090 385 D HN 0.371 nan 8.370 nan 0.000 0.476 386 Y N 0.380 120.692 120.300 0.020 0.000 2.638 386 Y HA 0.667 5.219 4.550 0.003 0.000 0.339 386 Y C -0.871 175.041 175.900 0.021 0.000 1.084 386 Y CA -1.260 56.856 58.100 0.026 0.000 1.068 386 Y CB 1.226 39.706 38.460 0.033 0.000 1.294 386 Y HN 0.005 nan 8.280 nan 0.000 0.480 387 K N 1.777 122.308 120.400 0.218 0.000 2.328 387 K HA 0.674 4.996 4.320 0.004 0.000 0.246 387 K C -1.422 175.314 176.600 0.226 0.000 0.955 387 K CA -0.715 55.643 56.287 0.119 0.000 0.817 387 K CB 2.674 35.220 32.500 0.076 0.000 1.208 387 K HN 0.659 nan 8.250 nan 0.000 0.432 388 I N 0.688 121.345 120.570 0.144 0.000 2.493 388 I HA 0.444 4.616 4.170 0.004 0.000 0.298 388 I C 0.115 176.273 176.117 0.068 0.000 0.998 388 I CA -0.731 60.648 61.300 0.132 0.000 1.137 388 I CB 2.073 40.138 38.000 0.109 0.000 1.310 388 I HN 0.670 nan 8.210 nan 0.000 0.445 389 G N 4.446 113.285 108.800 0.064 0.000 2.702 389 G HA2 0.575 4.538 3.960 0.004 0.000 0.295 389 G HA3 0.575 4.538 3.960 0.004 0.000 0.295 389 G C -1.345 173.581 174.900 0.044 0.000 1.446 389 G CA -0.468 44.656 45.100 0.040 0.000 0.983 389 G HN 0.562 nan 8.290 nan 0.000 0.520 390 K N 1.655 122.077 120.400 0.035 0.000 2.422 390 K HA 0.756 5.079 4.320 0.004 0.000 0.251 390 K C -2.100 174.560 176.600 0.100 0.000 0.933 390 K CA -0.932 55.379 56.287 0.040 0.000 0.798 390 K CB 2.056 34.504 32.500 -0.087 0.000 1.238 390 K HN 0.294 nan 8.250 nan 0.000 0.428 391 F N 5.655 125.576 119.950 -0.048 0.000 2.585 391 F HA 0.469 4.998 4.527 0.004 0.000 0.319 391 F C -2.524 173.215 175.800 -0.101 0.000 1.165 391 F CA -1.892 56.058 58.000 -0.084 0.000 0.949 391 F CB 1.940 40.864 39.000 -0.126 0.000 1.218 391 F HN 0.388 nan 8.300 nan 0.000 0.453 392 P HA 0.196 nan 4.420 nan 0.000 0.284 392 P C 0.321 177.471 177.300 -0.250 0.000 1.253 392 P CA -0.101 62.869 63.100 -0.217 0.000 0.800 392 P CB 1.078 32.670 31.700 -0.179 0.000 0.961 393 F N 1.549 121.546 119.950 0.079 0.000 2.451 393 F HA -0.079 4.450 4.527 0.004 0.000 0.299 393 F C 2.541 178.370 175.800 0.049 0.000 1.101 393 F CA 1.242 59.304 58.000 0.102 0.000 1.436 393 F CB -0.714 38.329 39.000 0.073 0.000 1.074 393 F HN 0.344 nan 8.300 nan 0.000 0.553 394 A N -0.080 122.821 122.820 0.135 0.000 2.070 394 A HA 0.007 4.329 4.320 0.004 0.000 0.220 394 A C 2.139 179.742 177.584 0.033 0.000 1.159 394 A CA 1.489 53.572 52.037 0.076 0.000 0.656 394 A CB -0.821 18.201 19.000 0.036 0.000 0.800 394 A HN 0.259 nan 8.150 nan 0.000 0.453 395 A N -0.692 122.097 122.820 -0.053 0.000 2.345 395 A HA 0.190 4.512 4.320 0.004 0.000 0.225 395 A C 0.661 178.360 177.584 0.191 0.000 1.243 395 A CA -0.264 51.749 52.037 -0.040 0.000 0.875 395 A CB -0.286 18.492 19.000 -0.371 0.000 0.929 395 A HN 0.474 nan 8.150 nan 0.000 0.502 396 N N 0.166 119.009 118.700 0.238 0.000 2.426 396 N HA 0.161 4.903 4.740 0.004 0.000 0.275 396 N C 0.457 176.071 175.510 0.175 0.000 1.019 396 N CA 0.053 53.273 53.050 0.282 0.000 0.941 396 N CB 1.315 40.028 38.487 0.377 0.000 1.123 396 N HN 0.066 nan 8.380 nan 0.000 0.486 397 S N 3.378 119.150 115.700 0.120 0.000 2.359 397 S HA -0.108 4.364 4.470 0.004 0.000 0.224 397 S C 1.783 176.409 174.600 0.044 0.000 1.035 397 S CA 0.774 59.021 58.200 0.079 0.000 1.018 397 S CB -0.072 63.177 63.200 0.082 0.000 0.876 397 S HN 0.570 nan 8.310 nan 0.000 0.448 398 R N 1.562 122.077 120.500 0.026 0.000 2.073 398 R HA 0.037 4.379 4.340 0.004 0.000 0.234 398 R C 2.468 178.801 176.300 0.055 0.000 1.134 398 R CA 1.693 57.801 56.100 0.014 0.000 0.952 398 R CB -1.222 29.087 30.300 0.014 0.000 0.850 398 R HN 0.406 nan 8.270 nan 0.000 0.433 399 A N 1.038 123.926 122.820 0.113 0.000 1.883 399 A HA -0.233 4.089 4.320 0.004 0.000 0.217 399 A C 2.169 179.802 177.584 0.083 0.000 1.186 399 A CA 2.145 54.246 52.037 0.107 0.000 0.624 399 A CB -0.467 18.658 19.000 0.209 0.000 0.822 399 A HN 0.265 nan 8.150 nan 0.000 0.444 400 K N -0.569 119.886 120.400 0.092 0.000 2.063 400 K HA -0.103 4.220 4.320 0.004 0.000 0.208 400 K C 1.960 178.589 176.600 0.048 0.000 1.048 400 K CA 2.257 58.586 56.287 0.070 0.000 0.928 400 K CB -0.916 31.628 32.500 0.073 0.000 0.713 400 K HN 0.402 nan 8.250 nan 0.000 0.442 401 T N 0.493 115.071 114.554 0.039 0.000 2.833 401 T HA -0.071 4.281 4.350 0.004 0.000 0.269 401 T C 1.157 175.869 174.700 0.019 0.000 1.054 401 T CA 1.683 63.797 62.100 0.023 0.000 1.135 401 T CB -0.340 68.534 68.868 0.009 0.000 0.869 401 T HN 0.441 nan 8.240 nan 0.000 0.466 402 N N 0.718 119.433 118.700 0.024 0.000 2.467 402 N HA 0.049 4.791 4.740 0.004 0.000 0.184 402 N C -0.160 175.364 175.510 0.024 0.000 1.106 402 N CA -0.084 52.979 53.050 0.022 0.000 0.892 402 N CB 0.050 38.554 38.487 0.028 0.000 0.969 402 N HN 0.377 nan 8.380 nan 0.000 0.454 403 Q N 0.633 120.451 119.800 0.029 0.000 2.463 403 Q HA -0.203 4.139 4.340 0.004 0.000 0.299 403 Q C -1.255 174.769 176.000 0.040 0.000 1.353 403 Q CA 0.533 56.353 55.803 0.029 0.000 0.828 403 Q CB -1.375 27.371 28.738 0.013 0.000 1.157 403 Q HN 0.356 nan 8.270 nan 0.000 0.436 404 D N -0.621 119.810 120.400 0.051 0.000 2.584 404 D HA 0.127 4.769 4.640 0.004 0.000 0.238 404 D C 0.239 176.563 176.300 0.040 0.000 1.302 404 D CA 0.260 54.299 54.000 0.065 0.000 0.884 404 D CB 0.590 41.450 40.800 0.100 0.000 1.456 404 D HN 0.124 nan 8.370 nan 0.000 0.528 405 T N -0.523 114.064 114.554 0.056 0.000 3.215 405 T HA 0.271 4.624 4.350 0.004 0.000 0.271 405 T C 0.575 175.334 174.700 0.099 0.000 1.012 405 T CA -0.558 61.598 62.100 0.093 0.000 0.899 405 T CB 0.025 68.959 68.868 0.110 0.000 1.089 405 T HN 0.262 nan 8.240 nan 0.000 0.552 406 E N 0.870 121.080 120.200 0.017 0.000 2.338 406 E HA 0.501 4.853 4.350 0.004 0.000 0.272 406 E C 0.656 177.248 176.600 -0.013 0.000 1.029 406 E CA 0.636 57.034 56.400 -0.003 0.000 0.872 406 E CB 0.120 29.768 29.700 -0.085 0.000 1.015 406 E HN 0.672 nan 8.360 nan 0.000 0.417 407 G N 2.195 111.055 108.800 0.101 0.000 2.434 407 G HA2 0.080 4.043 3.960 0.004 0.000 0.671 407 G HA3 0.080 4.043 3.960 0.004 0.000 0.671 407 G C -1.122 174.021 174.900 0.404 0.000 1.280 407 G CA -0.464 44.713 45.100 0.127 0.000 0.975 407 G HN 0.786 nan 8.290 nan 0.000 0.510 408 F N -3.236 116.931 119.950 0.361 0.000 2.817 408 F HA 0.800 5.329 4.527 0.004 0.000 0.317 408 F C -0.943 174.934 175.800 0.128 0.000 1.168 408 F CA -1.486 56.577 58.000 0.104 0.000 0.911 408 F CB 1.072 40.095 39.000 0.039 0.000 1.337 408 F HN 0.762 nan 8.300 nan 0.000 0.464 409 V N 1.710 121.817 119.914 0.322 0.000 2.448 409 V HA 0.537 4.659 4.120 0.004 0.000 0.295 409 V C -0.830 175.505 176.094 0.402 0.000 1.025 409 V CA -0.803 61.678 62.300 0.302 0.000 0.859 409 V CB 1.688 33.594 31.823 0.138 0.000 0.988 409 V HN 0.806 nan 8.190 nan 0.000 0.431 410 K N 5.293 125.949 120.400 0.428 0.000 2.450 410 K HA 0.596 4.918 4.320 0.004 0.000 0.257 410 K C -1.410 175.337 176.600 0.246 0.000 0.953 410 K CA -0.618 55.858 56.287 0.316 0.000 0.844 410 K CB 1.158 33.876 32.500 0.364 0.000 1.103 410 K HN 0.467 nan 8.250 nan 0.000 0.429 411 I N 5.193 125.841 120.570 0.130 0.000 2.354 411 I HA 0.294 4.466 4.170 0.004 0.000 0.292 411 I C -0.717 175.466 176.117 0.110 0.000 0.989 411 I CA -1.063 60.290 61.300 0.087 0.000 1.188 411 I CB 1.203 39.179 38.000 -0.040 0.000 1.342 411 I HN 0.518 nan 8.210 nan 0.000 0.457 412 L N 7.575 128.870 121.223 0.121 0.000 2.287 412 L HA 0.573 4.915 4.340 0.004 0.000 0.287 412 L C 0.096 177.021 176.870 0.091 0.000 1.022 412 L CA -0.365 54.533 54.840 0.097 0.000 0.814 412 L CB 1.104 43.168 42.059 0.008 0.000 1.217 412 L HN 0.467 nan 8.230 nan 0.000 0.420 413 I N -1.682 118.969 120.570 0.135 0.000 3.002 413 I HA 0.615 4.787 4.170 0.004 0.000 0.310 413 I C -0.615 175.596 176.117 0.156 0.000 1.087 413 I CA -1.028 60.343 61.300 0.118 0.000 1.017 413 I CB 2.245 40.306 38.000 0.101 0.000 1.226 413 I HN 0.387 nan 8.210 nan 0.000 0.443 414 D N 1.881 122.351 120.400 0.117 0.000 2.343 414 D HA 0.225 4.867 4.640 0.004 0.000 0.255 414 D C 0.809 177.169 176.300 0.100 0.000 1.187 414 D CA 0.139 54.209 54.000 0.117 0.000 0.875 414 D CB 1.431 42.280 40.800 0.082 0.000 1.136 414 D HN 0.571 nan 8.370 nan 0.000 0.469 415 S N 2.644 118.403 115.700 0.097 0.000 2.419 415 S HA -0.197 4.275 4.470 0.004 0.000 0.235 415 S C 2.107 176.737 174.600 0.051 0.000 1.019 415 S CA 1.637 59.874 58.200 0.062 0.000 0.982 415 S CB -0.207 63.009 63.200 0.026 0.000 0.789 415 S HN 0.647 nan 8.310 nan 0.000 0.490 416 K N 1.283 121.713 120.400 0.050 0.000 1.995 416 K HA -0.013 4.309 4.320 0.004 0.000 0.207 416 K C 2.284 178.907 176.600 0.039 0.000 1.041 416 K CA 1.683 57.993 56.287 0.039 0.000 0.942 416 K CB -1.757 30.765 32.500 0.036 0.000 0.731 416 K HN 0.580 nan 8.250 nan 0.000 0.439 417 T N -2.041 112.537 114.554 0.041 0.000 3.067 417 T HA 0.118 4.470 4.350 0.004 0.000 0.257 417 T C 0.488 175.205 174.700 0.029 0.000 1.105 417 T CA 0.902 63.022 62.100 0.032 0.000 1.104 417 T CB -0.041 68.846 68.868 0.031 0.000 0.925 417 T HN 0.623 nan 8.240 nan 0.000 0.498 418 E N 0.182 120.409 120.200 0.045 0.000 3.070 418 E HA -0.201 4.151 4.350 0.004 0.000 0.285 418 E C 0.321 176.936 176.600 0.026 0.000 0.972 418 E CA 0.201 56.630 56.400 0.047 0.000 0.915 418 E CB -1.268 28.453 29.700 0.035 0.000 1.466 418 E HN 0.684 nan 8.360 nan 0.000 0.432 419 R N 1.376 121.897 120.500 0.034 0.000 2.438 419 R HA 0.323 4.665 4.340 0.004 0.000 0.287 419 R C 0.168 176.494 176.300 0.044 0.000 1.077 419 R CA -0.338 55.781 56.100 0.031 0.000 1.034 419 R CB 0.507 30.829 30.300 0.037 0.000 0.993 419 R HN 0.036 nan 8.270 nan 0.000 0.459 420 I N 6.123 126.717 120.570 0.039 0.000 2.598 420 I HA -0.113 4.059 4.170 0.004 0.000 0.284 420 I C 0.984 177.132 176.117 0.052 0.000 1.140 420 I CA 0.311 61.639 61.300 0.048 0.000 1.420 420 I CB 0.662 38.693 38.000 0.051 0.000 1.387 420 I HN 0.677 nan 8.210 nan 0.000 0.553 421 L N 5.846 127.103 121.223 0.055 0.000 2.575 421 L HA 0.426 4.768 4.340 0.004 0.000 0.228 421 L C 0.912 177.815 176.870 0.055 0.000 1.075 421 L CA -0.039 54.830 54.840 0.048 0.000 0.867 421 L CB 0.124 42.203 42.059 0.034 0.000 1.097 421 L HN 0.770 nan 8.230 nan 0.000 0.485 422 G N -0.150 108.692 108.800 0.070 0.000 2.632 422 G HA2 0.661 4.623 3.960 0.004 0.000 0.292 422 G HA3 0.661 4.623 3.960 0.004 0.000 0.292 422 G C -2.087 172.854 174.900 0.068 0.000 1.465 422 G CA 0.046 45.192 45.100 0.077 0.000 0.824 422 G HN -0.009 nan 8.290 nan 0.000 0.509 423 A N 0.803 123.560 122.820 -0.104 0.000 2.422 423 A HA 0.878 5.201 4.320 0.004 0.000 0.302 423 A C -1.360 176.045 177.584 -0.299 0.000 1.041 423 A CA -0.637 51.397 52.037 -0.005 0.000 0.708 423 A CB 1.438 20.540 19.000 0.171 0.000 1.257 423 A HN 0.910 nan 8.150 nan 0.000 0.414 424 H N 0.481 119.700 119.070 0.249 0.000 2.759 424 H HA 0.719 5.277 4.556 0.003 0.000 0.354 424 H C -0.945 174.516 175.328 0.221 0.000 1.074 424 H CA -0.335 55.867 56.048 0.256 0.000 1.226 424 H CB 1.594 31.476 29.762 0.201 0.000 1.648 424 H HN 0.573 nan 8.280 nan 0.000 0.529 425 I N 3.656 124.368 120.570 0.237 0.000 2.619 425 I HA 0.390 4.562 4.170 0.004 0.000 0.292 425 I C -0.821 175.288 176.117 -0.014 0.000 1.100 425 I CA -0.625 60.749 61.300 0.124 0.000 1.043 425 I CB 2.460 40.579 38.000 0.198 0.000 1.239 425 I HN 0.438 nan 8.210 nan 0.000 0.420 426 I N 4.437 124.896 120.570 -0.185 0.000 2.476 426 I HA 0.707 4.879 4.170 0.004 0.000 0.281 426 I C 0.034 176.037 176.117 -0.190 0.000 1.040 426 I CA -0.141 61.019 61.300 -0.233 0.000 1.094 426 I CB 1.792 39.568 38.000 -0.373 0.000 1.219 426 I HN 0.776 nan 8.210 nan 0.000 0.450 427 G N 6.057 114.670 108.800 -0.310 0.000 2.559 427 G HA2 0.374 4.336 3.960 0.004 0.000 0.291 427 G HA3 0.374 4.336 3.960 0.004 0.000 0.291 427 G C -2.705 171.811 174.900 -0.639 0.000 1.424 427 G CA -0.581 44.136 45.100 -0.639 0.000 0.786 427 G HN 0.225 nan 8.290 nan 0.000 0.485 428 P HA -0.083 nan 4.420 nan 0.000 0.219 428 P C 0.562 177.678 177.300 -0.306 0.000 1.146 428 P CA 1.479 64.269 63.100 -0.517 0.000 0.808 428 P CB 0.182 31.704 31.700 -0.297 0.000 0.779 429 N N -1.867 116.667 118.700 -0.277 0.000 2.387 429 N HA 0.191 4.934 4.740 0.004 0.000 0.259 429 N C 1.090 176.533 175.510 -0.112 0.000 1.369 429 N CA 0.040 53.009 53.050 -0.135 0.000 0.867 429 N CB -0.439 38.003 38.487 -0.075 0.000 1.341 429 N HN -0.138 nan 8.380 nan 0.000 0.495 430 A N 0.961 123.691 122.820 -0.150 0.000 1.940 430 A HA -0.114 4.208 4.320 0.004 0.000 0.221 430 A C 2.191 179.724 177.584 -0.085 0.000 1.190 430 A CA 2.274 54.262 52.037 -0.081 0.000 0.647 430 A CB -1.490 17.457 19.000 -0.088 0.000 0.821 430 A HN 0.459 nan 8.150 nan 0.000 0.457 431 G N -1.004 107.724 108.800 -0.119 0.000 2.450 431 G HA2 -0.189 3.773 3.960 0.004 0.000 0.220 431 G HA3 -0.189 3.773 3.960 0.004 0.000 0.220 431 G C 1.409 176.273 174.900 -0.061 0.000 1.130 431 G CA 1.127 46.158 45.100 -0.116 0.000 0.760 431 G HN 0.566 nan 8.290 nan 0.000 0.557 432 E N -0.291 119.882 120.200 -0.044 0.000 2.102 432 E HA 0.061 4.413 4.350 0.004 0.000 0.190 432 E C 2.362 178.909 176.600 -0.089 0.000 0.971 432 E CA 0.208 56.577 56.400 -0.050 0.000 0.821 432 E CB -0.470 29.212 29.700 -0.029 0.000 0.777 432 E HN 0.466 nan 8.360 nan 0.000 0.460 433 M N 0.657 120.209 119.600 -0.081 0.000 2.202 433 M HA -0.161 4.321 4.480 0.004 0.000 0.262 433 M C 2.104 178.262 176.300 -0.237 0.000 1.063 433 M CA 0.977 56.202 55.300 -0.125 0.000 1.097 433 M CB -0.064 32.526 32.600 -0.015 0.000 1.382 433 M HN 0.032 nan 8.290 nan 0.000 0.413 434 I N 0.948 121.421 120.570 -0.161 0.000 2.530 434 I HA -0.201 3.972 4.170 0.004 0.000 0.257 434 I C 2.248 178.236 176.117 -0.216 0.000 1.179 434 I CA 1.329 62.527 61.300 -0.171 0.000 1.440 434 I CB -0.562 37.364 38.000 -0.124 0.000 1.087 434 I HN 0.335 nan 8.210 nan 0.000 0.440 435 A N -0.535 122.160 122.820 -0.207 0.000 1.972 435 A HA -0.237 4.085 4.320 0.004 0.000 0.219 435 A C 2.281 179.726 177.584 -0.231 0.000 1.169 435 A CA 1.774 53.697 52.037 -0.190 0.000 0.635 435 A CB -0.638 18.273 19.000 -0.149 0.000 0.810 435 A HN 0.545 nan 8.150 nan 0.000 0.446 436 E N -0.452 119.543 120.200 -0.342 0.000 2.051 436 E HA -0.157 4.195 4.350 0.004 0.000 0.192 436 E C 2.327 178.738 176.600 -0.315 0.000 0.991 436 E CA 1.014 57.166 56.400 -0.414 0.000 0.799 436 E CB -0.237 28.982 29.700 -0.802 0.000 0.748 436 E HN 0.622 nan 8.360 nan 0.000 0.449 437 A N 0.790 123.409 122.820 -0.334 0.000 1.969 437 A HA -0.086 4.236 4.320 0.004 0.000 0.218 437 A C 2.344 179.897 177.584 -0.052 0.000 1.169 437 A CA 1.604 53.660 52.037 0.031 0.000 0.635 437 A CB -0.882 18.196 19.000 0.130 0.000 0.810 437 A HN 0.378 nan 8.150 nan 0.000 0.445 438 G N -0.164 108.556 108.800 -0.133 0.000 2.418 438 G HA2 -0.158 3.804 3.960 0.004 0.000 0.217 438 G HA3 -0.158 3.804 3.960 0.004 0.000 0.217 438 G C 1.549 176.310 174.900 -0.232 0.000 1.158 438 G CA 0.999 46.009 45.100 -0.150 0.000 0.771 438 G HN 0.426 nan 8.290 nan 0.000 0.545 439 L N 0.487 121.539 121.223 -0.286 0.000 2.056 439 L HA -0.030 4.312 4.340 0.004 0.000 0.207 439 L C 3.431 179.894 176.870 -0.677 0.000 1.078 439 L CA 0.980 55.493 54.840 -0.545 0.000 0.749 439 L CB -0.423 41.431 42.059 -0.341 0.000 0.901 439 L HN 0.324 nan 8.230 nan 0.000 0.433 440 A N -0.106 122.558 122.820 -0.259 0.000 1.858 440 A HA -0.228 4.094 4.320 0.004 0.000 0.216 440 A C 2.174 179.702 177.584 -0.093 0.000 1.190 440 A CA 1.536 53.517 52.037 -0.094 0.000 0.617 440 A CB -0.734 18.315 19.000 0.081 0.000 0.827 440 A HN 0.268 nan 8.150 nan 0.000 0.443 441 L N -0.189 120.985 121.223 -0.082 0.000 2.012 441 L HA -0.167 4.175 4.340 0.004 0.000 0.210 441 L C 2.387 179.224 176.870 -0.054 0.000 1.073 441 L CA 2.579 57.395 54.840 -0.039 0.000 0.748 441 L CB -0.767 41.275 42.059 -0.028 0.000 0.891 441 L HN 0.526 nan 8.230 nan 0.000 0.431 442 E N -1.048 119.058 120.200 -0.157 0.000 2.118 442 E HA -0.250 4.102 4.350 0.004 0.000 0.195 442 E C 1.841 178.512 176.600 0.119 0.000 0.992 442 E CA 1.731 58.079 56.400 -0.086 0.000 0.804 442 E CB -0.308 29.265 29.700 -0.212 0.000 0.741 442 E HN 0.705 nan 8.360 nan 0.000 0.458 443 Y N -1.785 118.528 120.300 0.022 0.000 2.457 443 Y HA 0.260 4.811 4.550 0.003 0.000 0.263 443 Y C 1.381 177.291 175.900 0.017 0.000 1.164 443 Y CA -0.372 57.738 58.100 0.016 0.000 1.274 443 Y CB 0.630 39.099 38.460 0.015 0.000 1.097 443 Y HN 0.163 nan 8.280 nan 0.000 0.523 444 G N 1.427 110.307 108.800 0.133 0.000 2.221 444 G HA2 -0.259 3.703 3.960 0.004 0.000 0.265 444 G HA3 -0.259 3.703 3.960 0.004 0.000 0.265 444 G C 0.307 175.254 174.900 0.079 0.000 1.041 444 G CA 0.011 45.163 45.100 0.087 0.000 0.807 444 G HN 0.575 nan 8.290 nan 0.000 0.502 445 A N -0.273 122.600 122.820 0.088 0.000 2.386 445 A HA 0.746 5.068 4.320 0.004 0.000 0.246 445 A C 1.099 178.703 177.584 0.033 0.000 1.089 445 A CA 0.927 53.007 52.037 0.071 0.000 0.790 445 A CB 0.371 19.425 19.000 0.090 0.000 1.042 445 A HN 2.050 nan 8.150 nan 0.000 0.497 446 S N -0.230 115.469 115.700 -0.002 0.000 2.690 446 S HA 0.608 5.081 4.470 0.004 0.000 0.291 446 S C 1.081 175.635 174.600 -0.077 0.000 1.138 446 S CA -0.162 58.012 58.200 -0.044 0.000 1.013 446 S CB 1.444 64.589 63.200 -0.092 0.000 1.053 446 S HN 1.642 nan 8.310 nan 0.000 0.539 447 A N 0.406 123.168 122.820 -0.097 0.000 1.940 447 A HA -0.117 4.205 4.320 0.004 0.000 0.219 447 A C 2.046 179.501 177.584 -0.215 0.000 1.176 447 A CA 1.830 53.812 52.037 -0.092 0.000 0.631 447 A CB -1.143 17.872 19.000 0.025 0.000 0.814 447 A HN 1.008 nan 8.150 nan 0.000 0.446 448 E N -0.340 119.530 120.200 -0.550 0.000 2.150 448 E HA -0.208 4.144 4.350 0.004 0.000 0.193 448 E C 1.119 177.572 176.600 -0.245 0.000 0.985 448 E CA 1.087 57.057 56.400 -0.716 0.000 0.814 448 E CB -0.121 28.954 29.700 -1.042 0.000 0.752 448 E HN 0.504 nan 8.360 nan 0.000 0.466 449 D N 0.021 120.328 120.400 -0.154 0.000 2.149 449 D HA -0.145 4.497 4.640 0.004 0.000 0.198 449 D C 1.957 178.272 176.300 0.026 0.000 0.990 449 D CA 1.112 55.089 54.000 -0.039 0.000 0.839 449 D CB 0.025 40.825 40.800 -0.002 0.000 0.948 449 D HN 0.136 nan 8.370 nan 0.000 0.460 450 V N 1.041 120.975 119.914 0.034 0.000 2.346 450 V HA -0.096 4.026 4.120 0.004 0.000 0.244 450 V C 2.514 178.676 176.094 0.112 0.000 1.037 450 V CA 1.388 63.762 62.300 0.123 0.000 1.029 450 V CB -0.766 31.128 31.823 0.119 0.000 0.663 450 V HN 0.146 nan 8.190 nan 0.000 0.454 451 A N 0.277 123.115 122.820 0.030 0.000 1.948 451 A HA -0.278 4.044 4.320 0.004 0.000 0.220 451 A C 2.267 179.897 177.584 0.076 0.000 1.177 451 A CA 2.167 54.231 52.037 0.044 0.000 0.636 451 A CB -0.512 18.578 19.000 0.149 0.000 0.815 451 A HN 0.432 nan 8.150 nan 0.000 0.449 452 R N -0.895 119.648 120.500 0.072 0.000 2.280 452 R HA 0.107 4.449 4.340 0.004 0.000 0.207 452 R C 0.128 176.490 176.300 0.104 0.000 1.043 452 R CA 0.213 56.358 56.100 0.076 0.000 1.006 452 R CB -0.458 29.868 30.300 0.043 0.000 0.885 452 R HN 0.319 nan 8.270 nan 0.000 0.467 453 V N 0.633 120.641 119.914 0.157 0.000 2.508 453 V HA -0.001 4.122 4.120 0.004 0.000 0.281 453 V C 0.374 176.624 176.094 0.260 0.000 1.041 453 V CA -1.005 61.396 62.300 0.169 0.000 1.016 453 V CB 0.967 32.887 31.823 0.162 0.000 0.984 453 V HN 0.262 nan 8.190 nan 0.000 0.478 454 C N 7.359 126.746 119.300 0.145 0.000 2.657 454 C HA 0.250 4.712 4.460 0.004 0.000 0.404 454 C C 0.402 175.480 174.990 0.147 0.000 1.369 454 C CA -0.217 58.893 59.018 0.152 0.000 1.665 454 C CB -1.699 26.088 27.740 0.078 0.000 2.453 454 C HN 0.880 nan 8.230 nan 0.000 0.599 455 H N 3.663 122.766 119.070 0.055 0.000 2.458 455 H HA 0.549 5.107 4.556 0.003 0.000 0.330 455 H C 0.568 175.938 175.328 0.070 0.000 1.111 455 H CA 0.494 56.579 56.048 0.061 0.000 1.245 455 H CB 1.316 31.120 29.762 0.069 0.000 1.456 455 H HN 0.918 nan 8.280 nan 0.000 0.488 456 A N 2.341 125.248 122.820 0.146 0.000 2.531 456 A HA 0.161 4.484 4.320 0.004 0.000 0.236 456 A C -0.369 177.310 177.584 0.158 0.000 1.062 456 A CA 0.289 52.398 52.037 0.121 0.000 0.760 456 A CB -0.314 18.725 19.000 0.065 0.000 0.995 456 A HN 0.862 nan 8.150 nan 0.000 0.501 457 H N 2.055 121.155 119.070 0.049 0.000 2.495 457 H HA 0.649 5.207 4.556 0.004 0.000 0.348 457 H C -2.443 172.904 175.328 0.032 0.000 1.113 457 H CA -1.546 54.524 56.048 0.036 0.000 1.195 457 H CB 1.499 31.277 29.762 0.028 0.000 1.521 457 H HN 0.561 nan 8.280 nan 0.000 0.509 458 P HA 0.272 nan 4.420 nan 0.000 0.304 458 P C -1.307 175.861 177.300 -0.220 0.000 1.366 458 P CA -0.613 62.035 63.100 -0.754 0.000 0.859 458 P CB 1.551 32.735 31.700 -0.860 0.000 0.961 459 T N -0.854 113.657 114.554 -0.072 0.000 2.906 459 T HA 0.388 4.740 4.350 0.004 0.000 0.295 459 T C 1.238 175.992 174.700 0.090 0.000 1.075 459 T CA -0.934 61.179 62.100 0.022 0.000 1.005 459 T CB 1.020 69.923 68.868 0.058 0.000 1.136 459 T HN 0.102 nan 8.240 nan 0.000 0.498 460 L N 1.388 122.686 121.223 0.126 0.000 2.131 460 L HA -0.057 4.285 4.340 0.004 0.000 0.210 460 L C 3.096 180.134 176.870 0.280 0.000 1.092 460 L CA 1.551 56.540 54.840 0.249 0.000 0.759 460 L CB -0.752 41.421 42.059 0.190 0.000 0.903 460 L HN 0.960 nan 8.230 nan 0.000 0.435 461 S N -0.294 115.529 115.700 0.205 0.000 2.420 461 S HA -0.243 4.229 4.470 0.004 0.000 0.237 461 S C 1.643 176.360 174.600 0.194 0.000 1.023 461 S CA 1.357 59.701 58.200 0.239 0.000 0.991 461 S CB -0.417 62.938 63.200 0.259 0.000 0.792 461 S HN 0.516 nan 8.310 nan 0.000 0.488 462 E N 1.328 121.591 120.200 0.105 0.000 2.204 462 E HA -0.045 4.307 4.350 0.004 0.000 0.195 462 E C 2.328 178.789 176.600 -0.230 0.000 0.990 462 E CA 0.881 57.242 56.400 -0.066 0.000 0.821 462 E CB -0.397 29.294 29.700 -0.014 0.000 0.750 462 E HN 0.792 nan 8.360 nan 0.000 0.477 463 A N 0.719 123.470 122.820 -0.115 0.000 1.930 463 A HA -0.167 4.155 4.320 0.004 0.000 0.217 463 A C 1.887 179.346 177.584 -0.208 0.000 1.175 463 A CA 0.819 52.700 52.037 -0.261 0.000 0.627 463 A CB -0.544 18.313 19.000 -0.239 0.000 0.815 463 A HN 0.322 nan 8.150 nan 0.000 0.443 464 F N 0.662 120.517 119.950 -0.158 0.000 2.186 464 F HA -0.080 4.449 4.527 0.004 0.000 0.299 464 F C 2.180 177.861 175.800 -0.198 0.000 1.090 464 F CA 2.003 59.944 58.000 -0.097 0.000 1.307 464 F CB -0.081 38.924 39.000 0.008 0.000 1.019 464 F HN 0.216 nan 8.300 nan 0.000 0.489 465 K N 0.349 120.566 120.400 -0.305 0.000 2.002 465 K HA -0.188 4.134 4.320 0.004 0.000 0.209 465 K C 1.973 178.349 176.600 -0.374 0.000 1.048 465 K CA 1.859 57.863 56.287 -0.472 0.000 0.930 465 K CB -0.318 31.744 32.500 -0.729 0.000 0.714 465 K HN 0.268 nan 8.250 nan 0.000 0.438 466 E N 0.102 120.014 120.200 -0.480 0.000 2.153 466 E HA -0.167 4.185 4.350 0.004 0.000 0.194 466 E C 1.928 178.344 176.600 -0.307 0.000 0.988 466 E CA 0.976 57.067 56.400 -0.515 0.000 0.811 466 E CB -0.057 28.931 29.700 -1.187 0.000 0.746 466 E HN 0.453 nan 8.360 nan 0.000 0.466 467 A N 1.571 124.223 122.820 -0.280 0.000 1.969 467 A HA -0.184 4.138 4.320 0.004 0.000 0.218 467 A C 1.842 179.345 177.584 -0.135 0.000 1.169 467 A CA 1.536 53.509 52.037 -0.106 0.000 0.635 467 A CB -0.495 18.444 19.000 -0.102 0.000 0.810 467 A HN 0.166 nan 8.150 nan 0.000 0.445 468 N N -0.725 117.833 118.700 -0.238 0.000 2.270 468 N HA -0.009 4.733 4.740 0.004 0.000 0.181 468 N C 1.738 177.287 175.510 0.065 0.000 1.016 468 N CA 1.382 54.351 53.050 -0.134 0.000 0.870 468 N CB -0.281 38.076 38.487 -0.216 0.000 0.979 468 N HN 0.479 nan 8.380 nan 0.000 0.431 469 M N -0.022 119.591 119.600 0.021 0.000 2.117 469 M HA -0.064 4.419 4.480 0.004 0.000 0.262 469 M C 2.082 178.339 176.300 -0.071 0.000 1.065 469 M CA 1.256 56.587 55.300 0.051 0.000 1.114 469 M CB -0.213 32.368 32.600 -0.031 0.000 1.361 469 M HN 0.204 nan 8.290 nan 0.000 0.408 470 A N 0.122 122.923 122.820 -0.033 0.000 2.066 470 A HA 0.107 4.429 4.320 0.004 0.000 0.218 470 A C 2.305 179.879 177.584 -0.016 0.000 1.157 470 A CA 1.503 53.523 52.037 -0.028 0.000 0.670 470 A CB -0.646 18.374 19.000 0.033 0.000 0.804 470 A HN 0.485 nan 8.150 nan 0.000 0.453 471 A N -0.758 122.084 122.820 0.036 0.000 1.897 471 A HA 0.059 4.381 4.320 0.004 0.000 0.215 471 A C 1.967 179.620 177.584 0.116 0.000 1.181 471 A CA 1.482 53.566 52.037 0.079 0.000 0.620 471 A CB -0.553 18.505 19.000 0.097 0.000 0.821 471 A HN 1.065 nan 8.150 nan 0.000 0.443 472 Y N -3.189 117.106 120.300 -0.009 0.000 2.430 472 Y HA 0.388 4.940 4.550 0.002 0.000 0.248 472 Y C 0.752 176.648 175.900 -0.007 0.000 1.108 472 Y CA 0.158 58.256 58.100 -0.004 0.000 1.264 472 Y CB 0.438 38.896 38.460 -0.002 0.000 1.172 472 Y HN 0.271 nan 8.280 nan 0.000 0.520 473 D N 0.169 120.112 120.400 -0.763 0.000 3.766 473 D HA 0.322 4.964 4.640 0.004 0.000 0.154 473 D C -1.106 174.994 176.300 -0.333 0.000 1.496 473 D CA -0.201 53.398 54.000 -0.669 0.000 1.389 473 D CB 0.882 41.034 40.800 -1.080 0.000 1.737 473 D HN 0.136 nan 8.370 nan 0.000 0.404 474 K N 0.371 120.603 120.400 -0.281 0.000 2.523 474 K HA 0.688 5.010 4.320 0.004 0.000 0.257 474 K C -0.855 175.688 176.600 -0.095 0.000 0.932 474 K CA -0.771 55.432 56.287 -0.141 0.000 0.812 474 K CB 2.461 34.896 32.500 -0.108 0.000 1.326 474 K HN 0.373 nan 8.250 nan 0.000 0.433 475 A N 1.968 124.776 122.820 -0.020 0.000 2.313 475 A HA 0.362 4.684 4.320 0.004 0.000 0.261 475 A C 0.778 178.377 177.584 0.025 0.000 1.090 475 A CA -0.239 51.818 52.037 0.035 0.000 0.807 475 A CB 0.055 19.178 19.000 0.205 0.000 1.055 475 A HN 0.839 nan 8.150 nan 0.000 0.492 476 I N -1.090 119.497 120.570 0.029 0.000 2.810 476 I HA -0.030 4.143 4.170 0.004 0.000 0.262 476 I C 1.030 177.073 176.117 -0.124 0.000 1.131 476 I CA 0.756 62.012 61.300 -0.073 0.000 1.453 476 I CB -0.152 37.765 38.000 -0.137 0.000 1.161 476 I HN 0.801 nan 8.210 nan 0.000 0.444 477 H N -0.133 119.042 119.070 0.174 0.000 2.538 477 H HA 0.156 4.714 4.556 0.004 0.000 0.286 477 H C 0.132 175.593 175.328 0.223 0.000 1.035 477 H CA -0.247 55.943 56.048 0.237 0.000 1.169 477 H CB -0.049 29.901 29.762 0.314 0.000 1.417 477 H HN 0.392 nan 8.280 nan 0.000 0.567 478 C N 0.000 119.432 119.300 0.219 0.000 2.653 478 C HA 0.000 4.462 4.460 0.004 0.000 0.325 478 C CA 0.000 59.044 59.018 0.043 0.000 1.963 478 C CB 0.000 27.649 27.740 -0.151 0.000 2.134 478 C HN 0.000 nan 8.230 nan 0.000 0.568