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 1xrc_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKHLFTSESV SEGHPDKIAD QISDAVLDAI LEQDPKARVA CETYVKTGMV DATA SEQUENCE LVGGEITTSA WVDIEEITRN TVREIGYVHS DMGFDANSCA VLSAIGKQSP DATA SEQUENCE DXXXXXXRAD PLEQGAGDQG LMFGYATNET DVLMPAPITY AHRLVQRQAE DATA SEQUENCE VRKNGTLPWL RPDAKSQVTF QYDDGKIVGI DAVVLSTQHS EEIDQKSLQE DATA SEQUENCE AVMEEIIKPI LPAEWLTSAT KFFINPTGRF VIGGPMGDCG LTGRKIIVDT DATA SEQUENCE YGGMARHGGG AFSGKDPSKV DRSAAYAARY VAKNIVAAGL ADRCEIQVSY DATA SEQUENCE AIGVAEPTSI MVETFGTEKV PSEQLTLLVR EFFDLRPYGL IQMLDLLHPI DATA SEQUENCE YKETAAYGHF GREHFPWEKT DKAQLLRDAA GLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.726 177.584 0.237 0.000 1.274 1 A CA 0.000 52.115 52.037 0.131 0.000 0.836 1 A CB 0.000 19.062 19.000 0.103 0.000 0.831 2 K N 3.065 123.553 120.400 0.147 0.000 2.380 2 K HA 0.139 nan 4.320 nan 0.000 0.267 2 K C -0.544 176.160 176.600 0.174 0.000 0.990 2 K CA 0.780 57.115 56.287 0.080 0.000 0.946 2 K CB 0.565 33.083 32.500 0.031 0.000 0.937 2 K HN 0.452 8.763 8.250 0.100 0.000 0.491 3 H N -2.928 116.169 119.070 0.045 0.000 2.938 3 H HA 0.094 nan 4.556 nan 0.000 0.273 3 H C -2.600 172.752 175.328 0.040 0.000 1.380 3 H CA -0.774 55.288 56.048 0.023 0.000 1.314 3 H CB 0.909 30.667 29.762 -0.007 0.000 1.880 3 H HN 0.173 8.179 8.280 -0.456 0.000 0.489 4 L N -1.013 120.182 121.223 -0.047 0.000 2.301 4 L HA 0.828 nan 4.340 nan 0.000 0.264 4 L C -1.556 175.363 176.870 0.082 0.000 1.016 4 L CA -1.156 53.673 54.840 -0.019 0.000 0.821 4 L CB 3.220 45.279 42.059 0.002 0.000 1.346 4 L HN 0.240 8.502 8.230 0.053 0.000 0.429 5 F N 0.695 120.603 119.950 -0.070 0.000 2.619 5 F HA 0.353 nan 4.527 nan 0.000 0.308 5 F C -2.477 173.327 175.800 0.008 0.000 1.097 5 F CA -0.112 57.840 58.000 -0.079 0.000 0.953 5 F CB 4.381 43.248 39.000 -0.221 0.000 1.287 5 F HN 0.683 9.091 8.300 0.180 0.000 0.446 6 T N 7.712 121.917 114.554 -0.582 0.000 2.907 6 T HA 0.652 nan 4.350 nan 0.000 0.292 6 T C -1.818 172.744 174.700 -0.231 0.000 1.043 6 T CA -1.058 60.906 62.100 -0.226 0.000 1.003 6 T CB 2.421 71.160 68.868 -0.215 0.000 1.084 6 T HN -0.022 7.349 8.240 -1.449 0.000 0.483 7 S N 0.839 116.540 115.700 0.001 0.000 2.579 7 S HA 0.418 nan 4.470 nan 0.000 0.272 7 S C -2.301 172.316 174.600 0.027 0.000 1.141 7 S CA -0.928 57.289 58.200 0.028 0.000 0.843 7 S CB 3.574 66.845 63.200 0.119 0.000 1.122 7 S HN 0.304 8.657 8.310 0.073 0.000 0.468 8 E N 0.304 120.508 120.200 0.006 0.000 2.277 8 E HA 0.688 nan 4.350 nan 0.000 0.266 8 E C -2.086 174.527 176.600 0.021 0.000 0.901 8 E CA -1.919 54.492 56.400 0.019 0.000 0.782 8 E CB 2.860 32.555 29.700 -0.009 0.000 1.228 8 E HN 0.112 8.469 8.360 -0.005 0.000 0.424 9 S N 2.075 117.818 115.700 0.071 0.000 2.651 9 S HA 0.459 nan 4.470 nan 0.000 0.279 9 S C -2.361 172.331 174.600 0.152 0.000 1.148 9 S CA -2.237 56.040 58.200 0.129 0.000 0.837 9 S CB 3.251 66.590 63.200 0.231 0.000 1.138 9 S HN 0.649 9.015 8.310 0.093 0.000 0.478 10 V N -4.702 115.312 119.914 0.168 0.000 3.049 10 V HA 0.790 nan 4.120 nan 0.000 0.309 10 V C -1.816 174.409 176.094 0.219 0.000 1.148 10 V CA -3.174 59.227 62.300 0.169 0.000 0.990 10 V CB 3.900 35.733 31.823 0.016 0.000 1.039 10 V HN 0.062 8.380 8.190 0.214 0.000 0.430 11 S N 1.425 117.288 115.700 0.272 0.000 2.634 11 S HA 0.342 nan 4.470 nan 0.000 0.261 11 S C 0.060 174.732 174.600 0.120 0.000 1.271 11 S CA -0.623 57.758 58.200 0.302 0.000 0.985 11 S CB 0.913 64.289 63.200 0.293 0.000 0.968 11 S HN 0.240 8.722 8.310 0.287 0.000 0.568 12 E N -0.542 119.679 120.200 0.035 0.000 2.442 12 E HA -0.435 nan 4.350 nan 0.000 0.262 12 E C 1.040 177.722 176.600 0.137 0.000 1.004 12 E CA 0.678 57.087 56.400 0.015 0.000 0.928 12 E CB -0.544 29.200 29.700 0.073 0.000 0.937 12 E HN -0.236 8.230 8.360 0.177 0.000 0.446 13 G N 4.079 112.980 108.800 0.168 0.000 2.205 13 G HA2 -0.513 nan 3.960 nan 0.000 0.261 13 G HA3 -0.513 nan 3.960 nan 0.000 0.261 13 G C -0.159 174.906 174.900 0.274 0.000 0.980 13 G CA 0.389 45.667 45.100 0.297 0.000 0.632 13 G HN 0.340 8.859 8.290 0.127 -0.153 0.533 14 H N 4.718 123.871 119.070 0.138 0.000 3.034 14 H HA 0.082 nan 4.556 nan 0.000 0.324 14 H C -0.969 174.372 175.328 0.022 0.000 1.015 14 H CA -0.666 55.442 56.048 0.100 0.000 1.429 14 H CB 0.888 30.698 29.762 0.079 0.000 1.429 14 H HN -0.497 7.785 8.280 0.284 0.169 0.585 15 P HA -0.300 nan 4.420 nan 0.000 0.216 15 P C 1.053 178.373 177.300 0.033 0.000 1.154 15 P CA 2.976 66.008 63.100 -0.113 0.000 0.865 15 P CB 0.159 31.720 31.700 -0.232 0.000 0.789 16 D N -3.278 117.257 120.400 0.225 0.000 2.144 16 D HA -0.261 nan 4.640 nan 0.000 0.199 16 D C 2.129 178.457 176.300 0.047 0.000 0.984 16 D CA 3.511 57.554 54.000 0.071 0.000 0.834 16 D CB -0.934 39.872 40.800 0.010 0.000 0.955 16 D HN 0.418 9.050 8.370 0.438 0.000 0.465 17 K N -1.027 119.427 120.400 0.088 0.000 2.283 17 K HA -0.119 nan 4.320 nan 0.000 0.202 17 K C 2.249 178.875 176.600 0.043 0.000 1.048 17 K CA 1.845 58.154 56.287 0.035 0.000 0.948 17 K CB -0.520 31.988 32.500 0.014 0.000 0.742 17 K HN -0.200 8.175 8.250 0.208 0.000 0.458 18 I N -0.663 119.939 120.570 0.053 0.000 2.286 18 I HA -0.386 nan 4.170 nan 0.000 0.245 18 I C 1.185 177.325 176.117 0.039 0.000 1.104 18 I CA 3.316 64.645 61.300 0.049 0.000 1.397 18 I CB -0.464 37.537 38.000 0.002 0.000 1.072 18 I HN -0.907 7.187 8.210 0.063 0.154 0.417 19 A N 0.325 123.154 122.820 0.015 0.000 1.877 19 A HA -0.432 nan 4.320 nan 0.000 0.216 19 A C 1.756 179.360 177.584 0.034 0.000 1.186 19 A CA 3.711 55.761 52.037 0.021 0.000 0.620 19 A CB -1.131 17.867 19.000 -0.004 0.000 0.822 19 A HN -0.157 7.993 8.150 -0.000 0.000 0.443 20 D N -1.562 118.855 120.400 0.028 0.000 2.104 20 D HA -0.335 nan 4.640 nan 0.000 0.194 20 D C 2.653 178.985 176.300 0.053 0.000 0.994 20 D CA 3.645 57.669 54.000 0.040 0.000 0.830 20 D CB -0.317 40.506 40.800 0.037 0.000 0.959 20 D HN -0.044 8.268 8.370 0.020 0.070 0.452 21 Q N -0.408 119.420 119.800 0.046 0.000 2.020 21 Q HA -0.328 nan 4.340 nan 0.000 0.202 21 Q C 2.776 178.816 176.000 0.067 0.000 0.982 21 Q CA 3.091 58.926 55.803 0.054 0.000 0.838 21 Q CB 0.183 28.951 28.738 0.050 0.000 0.899 21 Q HN -0.369 7.923 8.270 0.037 0.000 0.423 22 I N 0.137 120.749 120.570 0.070 0.000 2.145 22 I HA -0.646 nan 4.170 nan 0.000 0.244 22 I C 2.128 178.285 176.117 0.067 0.000 1.075 22 I CA 4.025 65.370 61.300 0.075 0.000 1.332 22 I CB -0.461 37.588 38.000 0.081 0.000 1.033 22 I HN 0.258 8.509 8.210 0.069 0.000 0.410 23 S N -0.016 115.720 115.700 0.060 0.000 2.353 23 S HA -0.376 nan 4.470 nan 0.000 0.222 23 S C 2.508 177.141 174.600 0.054 0.000 1.035 23 S CA 3.993 62.224 58.200 0.051 0.000 1.025 23 S CB -0.595 62.630 63.200 0.042 0.000 0.902 23 S HN -0.214 8.130 8.310 0.058 0.000 0.440 24 D N 1.051 121.492 120.400 0.067 0.000 2.218 24 D HA -0.178 nan 4.640 nan 0.000 0.204 24 D C 1.900 178.257 176.300 0.096 0.000 0.976 24 D CA 2.988 57.041 54.000 0.088 0.000 0.853 24 D CB -0.349 40.519 40.800 0.114 0.000 0.939 24 D HN -0.236 8.175 8.370 0.068 0.000 0.481 25 A N 0.000 122.871 122.820 0.084 0.000 1.898 25 A HA -0.189 nan 4.320 nan 0.000 0.216 25 A C 2.301 179.932 177.584 0.077 0.000 1.181 25 A CA 3.314 55.401 52.037 0.083 0.000 0.620 25 A CB -0.533 18.514 19.000 0.078 0.000 0.819 25 A HN 0.166 8.235 8.150 0.078 0.127 0.442 26 V N -0.124 119.830 119.914 0.067 0.000 2.427 26 V HA -0.348 nan 4.120 nan 0.000 0.248 26 V C 1.654 177.780 176.094 0.053 0.000 1.051 26 V CA 3.975 66.309 62.300 0.057 0.000 1.048 26 V CB -0.921 30.931 31.823 0.049 0.000 0.666 26 V HN -0.343 7.886 8.190 0.065 0.000 0.456 27 L N -0.328 120.928 121.223 0.055 0.000 2.017 27 L HA -0.380 nan 4.340 nan 0.000 0.208 27 L C 1.403 178.328 176.870 0.090 0.000 1.073 27 L CA 3.459 58.327 54.840 0.046 0.000 0.745 27 L CB -0.594 41.483 42.059 0.031 0.000 0.894 27 L HN -0.274 7.890 8.230 0.059 0.102 0.432 28 D N -0.592 119.885 120.400 0.128 0.000 2.097 28 D HA -0.339 nan 4.640 nan 0.000 0.195 28 D C 2.314 178.675 176.300 0.102 0.000 0.989 28 D CA 3.670 57.757 54.000 0.145 0.000 0.827 28 D CB -0.630 40.255 40.800 0.142 0.000 0.966 28 D HN 0.260 8.706 8.370 0.127 0.000 0.456 29 A N -1.188 121.682 122.820 0.083 0.000 1.978 29 A HA -0.221 nan 4.320 nan 0.000 0.220 29 A C 2.555 180.177 177.584 0.062 0.000 1.170 29 A CA 2.854 54.934 52.037 0.072 0.000 0.636 29 A CB -0.511 18.530 19.000 0.068 0.000 0.810 29 A HN -0.207 7.925 8.150 0.084 0.068 0.448 30 I N -1.617 118.984 120.570 0.052 0.000 2.296 30 I HA -0.358 nan 4.170 nan 0.000 0.242 30 I C 1.664 177.803 176.117 0.036 0.000 1.087 30 I CA 3.658 64.977 61.300 0.031 0.000 1.393 30 I CB 0.389 38.394 38.000 0.008 0.000 1.093 30 I HN -0.611 7.607 8.210 0.054 0.025 0.421 31 L N -0.563 120.691 121.223 0.051 0.000 2.263 31 L HA -0.423 nan 4.340 nan 0.000 0.216 31 L C 1.909 178.817 176.870 0.063 0.000 1.111 31 L CA 2.864 57.740 54.840 0.060 0.000 0.773 31 L CB -0.637 41.488 42.059 0.110 0.000 0.906 31 L HN -0.289 7.977 8.230 0.061 0.000 0.439 32 E N -1.346 118.897 120.200 0.071 0.000 2.072 32 E HA -0.272 nan 4.350 nan 0.000 0.191 32 E C 1.529 178.164 176.600 0.057 0.000 0.985 32 E CA 2.197 58.639 56.400 0.070 0.000 0.801 32 E CB 0.212 29.954 29.700 0.070 0.000 0.750 32 E HN 0.079 8.455 8.360 0.074 0.029 0.452 33 Q N -3.375 116.455 119.800 0.049 0.000 2.354 33 Q HA -0.062 nan 4.340 nan 0.000 0.203 33 Q C -0.215 175.800 176.000 0.026 0.000 0.933 33 Q CA 0.915 56.743 55.803 0.042 0.000 0.901 33 Q CB 1.774 30.539 28.738 0.045 0.000 1.007 33 Q HN -0.543 7.661 8.270 0.049 0.095 0.495 34 D N -2.302 118.108 120.400 0.017 0.000 2.445 34 D HA 0.370 nan 4.640 nan 0.000 0.236 34 D C -1.925 174.374 176.300 -0.002 0.000 1.315 34 D CA -2.297 51.704 54.000 0.001 0.000 0.924 34 D CB 0.664 41.453 40.800 -0.017 0.000 1.447 34 D HN -0.395 7.885 8.370 0.022 0.103 0.532 35 P HA -0.111 nan 4.420 nan 0.000 0.225 35 P C -0.339 176.946 177.300 -0.025 0.000 1.148 35 P CA 1.053 64.140 63.100 -0.022 0.000 0.779 35 P CB 0.355 32.023 31.700 -0.053 0.000 0.780 36 K N -4.881 115.510 120.400 -0.016 0.000 2.358 36 K HA 0.053 nan 4.320 nan 0.000 0.197 36 K C -0.114 176.476 176.600 -0.017 0.000 1.025 36 K CA -0.927 55.355 56.287 -0.009 0.000 1.104 36 K CB 0.345 32.849 32.500 0.007 0.000 0.855 36 K HN -0.619 7.781 8.250 -0.013 -0.158 0.531 37 A N 0.580 123.384 122.820 -0.027 0.000 2.587 37 A HA -0.128 nan 4.320 nan 0.000 0.235 37 A C -0.661 176.897 177.584 -0.044 0.000 1.044 37 A CA 1.020 53.034 52.037 -0.038 0.000 0.754 37 A CB 0.450 19.426 19.000 -0.040 0.000 0.968 37 A HN -0.600 7.668 8.150 -0.023 -0.132 0.509 38 R N 3.049 123.521 120.500 -0.046 0.000 2.254 38 R HA 0.198 nan 4.340 nan 0.000 0.318 38 R C -1.626 174.639 176.300 -0.058 0.000 1.031 38 R CA -0.505 55.564 56.100 -0.052 0.000 0.905 38 R CB 1.382 31.657 30.300 -0.041 0.000 1.050 38 R HN -0.254 7.989 8.270 -0.045 0.000 0.456 39 V N 2.436 122.308 119.914 -0.069 0.000 2.760 39 V HA 0.931 nan 4.120 nan 0.000 0.309 39 V C -2.722 173.332 176.094 -0.066 0.000 1.077 39 V CA -2.697 59.566 62.300 -0.060 0.000 0.910 39 V CB 4.654 36.447 31.823 -0.050 0.000 1.008 39 V HN 0.116 8.516 8.190 -0.086 -0.262 0.424 40 A N 6.381 129.171 122.820 -0.049 0.000 2.357 40 A HA 0.749 nan 4.320 nan 0.000 0.295 40 A C -3.254 174.314 177.584 -0.026 0.000 1.121 40 A CA -1.516 50.494 52.037 -0.044 0.000 0.742 40 A CB 2.470 21.446 19.000 -0.040 0.000 1.181 40 A HN 0.124 8.249 8.150 -0.042 0.000 0.454 41 C N 5.238 124.528 119.300 -0.016 0.000 2.801 41 C HA 0.457 nan 4.460 nan 0.000 0.296 41 C C -1.776 173.222 174.990 0.014 0.000 1.054 41 C CA -1.641 57.378 59.018 0.001 0.000 1.442 41 C CB 0.897 28.639 27.740 0.004 0.000 1.860 41 C HN 0.487 8.607 8.230 -0.021 0.098 0.459 42 E N 7.141 127.352 120.200 0.019 0.000 2.167 42 E HA 0.366 nan 4.350 nan 0.000 0.284 42 E C -0.549 176.086 176.600 0.057 0.000 1.016 42 E CA -1.346 55.074 56.400 0.032 0.000 0.817 42 E CB 1.118 30.836 29.700 0.031 0.000 1.080 42 E HN 0.139 8.508 8.360 0.015 0.000 0.397 43 T N 6.635 121.231 114.554 0.070 0.000 2.928 43 T HA 0.692 nan 4.350 nan 0.000 0.284 43 T C -1.853 172.946 174.700 0.165 0.000 1.008 43 T CA -0.156 62.006 62.100 0.103 0.000 1.057 43 T CB 1.388 70.304 68.868 0.080 0.000 1.018 43 T HN 0.006 8.278 8.240 0.053 0.000 0.493 44 Y N 4.141 124.446 120.300 0.009 0.000 2.421 44 Y HA 0.616 nan 4.550 nan 0.000 0.339 44 Y C -3.128 172.774 175.900 0.003 0.000 0.996 44 Y CA -1.091 57.009 58.100 0.000 0.000 1.046 44 Y CB 3.456 41.917 38.460 0.001 0.000 1.226 44 Y HN 0.604 9.032 8.280 0.246 0.000 0.445 45 V N 6.955 126.883 119.914 0.023 0.000 2.841 45 V HA 0.886 nan 4.120 nan 0.000 0.310 45 V C -3.112 172.915 176.094 -0.112 0.000 1.090 45 V CA -2.104 60.211 62.300 0.026 0.000 0.930 45 V CB 3.964 35.742 31.823 -0.074 0.000 1.014 45 V HN 0.911 8.920 8.190 -0.302 0.000 0.425 46 K N 6.390 126.783 120.400 -0.010 0.000 2.617 46 K HA 0.476 nan 4.320 nan 0.000 0.293 46 K C -1.067 175.571 176.600 0.063 0.000 1.034 46 K CA -0.630 55.664 56.287 0.012 0.000 0.884 46 K CB 3.143 35.757 32.500 0.190 0.000 1.541 46 K HN 0.379 8.663 8.250 0.057 0.000 0.409 47 T N -0.789 113.806 114.554 0.068 0.000 2.833 47 T HA -0.143 nan 4.350 nan 0.000 0.269 47 T C 0.919 175.785 174.700 0.276 0.000 1.054 47 T CA 3.240 65.410 62.100 0.116 0.000 1.135 47 T CB -0.387 68.522 68.868 0.069 0.000 0.869 47 T HN 0.489 8.762 8.240 0.055 0.000 0.466 48 G N -2.233 106.693 108.800 0.210 0.000 3.088 48 G HA2 0.143 nan 3.960 nan 0.000 0.217 48 G HA3 0.143 nan 3.960 nan 0.000 0.217 48 G C -2.039 172.980 174.900 0.199 0.000 1.159 48 G CA -0.397 44.806 45.100 0.171 0.000 0.760 48 G HN -0.270 8.097 8.290 0.166 0.023 0.550 49 M N -0.327 119.482 119.600 0.348 0.000 2.365 49 M HA 0.611 nan 4.480 nan 0.000 0.287 49 M C -2.728 173.734 176.300 0.269 0.000 1.154 49 M CA 0.280 55.714 55.300 0.222 0.000 0.941 49 M CB 4.287 36.991 32.600 0.174 0.000 1.704 49 M HN -0.123 8.510 8.290 0.572 0.000 0.479 50 V N 4.798 124.834 119.914 0.204 0.000 2.531 50 V HA 0.753 nan 4.120 nan 0.000 0.301 50 V C -2.211 173.962 176.094 0.132 0.000 1.034 50 V CA -0.958 61.456 62.300 0.191 0.000 0.865 50 V CB 2.216 34.151 31.823 0.187 0.000 0.995 50 V HN 0.798 9.077 8.190 0.148 0.000 0.424 51 L N 8.187 129.488 121.223 0.130 0.000 2.305 51 L HA 0.837 nan 4.340 nan 0.000 0.284 51 L C -2.568 174.348 176.870 0.077 0.000 1.013 51 L CA -1.202 53.675 54.840 0.062 0.000 0.819 51 L CB 2.939 44.987 42.059 -0.019 0.000 1.227 51 L HN 0.836 9.179 8.230 0.188 0.000 0.417 52 V N 5.876 125.824 119.914 0.057 0.000 2.444 52 V HA 0.868 nan 4.120 nan 0.000 0.294 52 V C -2.303 173.812 176.094 0.035 0.000 1.022 52 V CA -2.917 59.417 62.300 0.057 0.000 0.850 52 V CB 3.096 34.956 31.823 0.061 0.000 0.992 52 V HN 0.607 8.825 8.190 0.046 0.000 0.426 53 G N 7.125 115.942 108.800 0.029 0.000 2.620 53 G HA2 0.802 nan 3.960 nan 0.000 0.301 53 G HA3 0.802 nan 3.960 nan 0.000 0.301 53 G C -2.844 172.062 174.900 0.011 0.000 1.347 53 G CA -1.168 43.940 45.100 0.013 0.000 0.971 53 G HN 0.265 8.578 8.290 0.038 0.000 0.488 54 G N -1.117 107.685 108.800 0.003 0.000 2.677 54 G HA2 0.619 nan 3.960 nan 0.000 0.291 54 G HA3 0.619 nan 3.960 nan 0.000 0.291 54 G C -2.527 172.366 174.900 -0.011 0.000 1.435 54 G CA 0.093 45.191 45.100 -0.003 0.000 0.826 54 G HN 0.000 8.291 8.290 0.001 0.000 0.491 55 E N 0.437 120.626 120.200 -0.018 0.000 2.165 55 E HA 0.736 nan 4.350 nan 0.000 0.266 55 E C -1.657 174.923 176.600 -0.033 0.000 0.889 55 E CA -1.532 54.853 56.400 -0.025 0.000 0.756 55 E CB 2.798 32.484 29.700 -0.024 0.000 1.131 55 E HN -0.296 8.052 8.360 -0.019 0.000 0.411 56 I N 4.873 125.419 120.570 -0.041 0.000 2.530 56 I HA 0.576 nan 4.170 nan 0.000 0.297 56 I C -2.415 173.662 176.117 -0.066 0.000 1.011 56 I CA -1.609 59.660 61.300 -0.053 0.000 1.107 56 I CB 3.911 41.878 38.000 -0.055 0.000 1.285 56 I HN 0.708 8.893 8.210 -0.042 0.000 0.436 57 T N 8.482 122.995 114.554 -0.068 0.000 3.008 57 T HA 0.619 nan 4.350 nan 0.000 0.328 57 T C -2.271 172.379 174.700 -0.083 0.000 1.020 57 T CA -1.310 60.745 62.100 -0.075 0.000 1.043 57 T CB 1.087 69.922 68.868 -0.056 0.000 1.010 57 T HN 0.659 8.861 8.240 -0.062 0.000 0.466 58 T N 8.239 122.722 114.554 -0.117 0.000 2.786 58 T HA 0.524 nan 4.350 nan 0.000 0.316 58 T C -0.667 173.921 174.700 -0.187 0.000 1.503 58 T CA -1.281 60.743 62.100 -0.126 0.000 1.019 58 T CB 2.394 71.191 68.868 -0.118 0.000 1.415 58 T HN -0.033 8.123 8.240 -0.140 0.000 0.496 59 S N 4.542 120.148 115.700 -0.156 0.000 2.348 59 S HA -0.229 nan 4.470 nan 0.000 0.221 59 S C 1.085 175.491 174.600 -0.323 0.000 1.033 59 S CA 3.209 61.297 58.200 -0.187 0.000 1.010 59 S CB 0.105 63.254 63.200 -0.084 0.000 0.891 59 S HN 0.091 8.560 8.310 -0.107 -0.223 0.442 60 A N 1.688 124.384 122.820 -0.207 0.000 2.586 60 A HA -0.228 nan 4.320 nan 0.000 0.231 60 A C -1.513 175.933 177.584 -0.231 0.000 1.055 60 A CA 1.159 53.116 52.037 -0.134 0.000 0.756 60 A CB 0.026 18.995 19.000 -0.051 0.000 0.988 60 A HN -0.248 7.814 8.150 -0.145 0.000 0.509 61 W N 2.197 123.506 121.300 0.015 0.000 2.656 61 W HA 0.097 nan 4.660 nan 0.000 0.327 61 W C -0.945 175.584 176.519 0.018 0.000 1.041 61 W CA -0.451 56.903 57.345 0.015 0.000 1.229 61 W CB 2.268 31.735 29.460 0.013 0.000 1.397 61 W HN -0.382 8.102 8.180 0.203 -0.182 0.479 62 V N 5.075 125.164 119.914 0.292 0.000 3.087 62 V HA 0.104 nan 4.120 nan 0.000 0.306 62 V C -1.673 174.511 176.094 0.151 0.000 1.187 62 V CA -0.740 61.661 62.300 0.167 0.000 0.999 62 V CB 3.756 35.646 31.823 0.111 0.000 1.049 62 V HN -0.197 8.213 8.190 0.367 0.000 0.431 63 D N 5.062 125.525 120.400 0.106 0.000 2.485 63 D HA 0.214 nan 4.640 nan 0.000 0.221 63 D C 0.908 177.252 176.300 0.072 0.000 1.112 63 D CA -1.916 52.134 54.000 0.084 0.000 0.911 63 D CB -0.782 40.055 40.800 0.061 0.000 1.019 63 D HN 0.170 8.596 8.370 0.093 0.000 0.516 64 I N 5.623 126.239 120.570 0.076 0.000 2.181 64 I HA -0.572 nan 4.170 nan 0.000 0.247 64 I C 1.668 177.820 176.117 0.058 0.000 1.081 64 I CA 2.420 63.760 61.300 0.065 0.000 1.340 64 I CB -0.490 37.548 38.000 0.063 0.000 1.036 64 I HN 0.068 8.331 8.210 0.088 0.000 0.417 65 E N -0.513 119.718 120.200 0.051 0.000 2.051 65 E HA -0.401 nan 4.350 nan 0.000 0.192 65 E C 2.005 178.631 176.600 0.043 0.000 0.991 65 E CA 3.579 60.005 56.400 0.043 0.000 0.799 65 E CB -0.244 29.475 29.700 0.032 0.000 0.748 65 E HN -0.283 8.263 8.360 0.051 -0.155 0.449 66 E N -0.176 120.050 120.200 0.042 0.000 2.028 66 E HA -0.261 nan 4.350 nan 0.000 0.190 66 E C 2.401 179.031 176.600 0.048 0.000 0.984 66 E CA 2.821 59.245 56.400 0.040 0.000 0.800 66 E CB 0.049 29.772 29.700 0.038 0.000 0.758 66 E HN -0.538 8.172 8.360 0.044 -0.324 0.448 67 I N -0.578 120.025 120.570 0.055 0.000 2.087 67 I HA -0.658 nan 4.170 nan 0.000 0.240 67 I C 2.135 178.292 176.117 0.067 0.000 1.054 67 I CA 4.380 65.717 61.300 0.062 0.000 1.311 67 I CB -0.278 37.761 38.000 0.065 0.000 1.024 67 I HN 0.249 8.492 8.210 0.056 0.000 0.402 68 T N 1.682 116.278 114.554 0.069 0.000 2.624 68 T HA -0.414 nan 4.350 nan 0.000 0.268 68 T C 2.188 176.939 174.700 0.085 0.000 1.041 68 T CA 4.695 66.843 62.100 0.081 0.000 1.159 68 T CB -0.741 68.174 68.868 0.078 0.000 0.863 68 T HN 0.153 8.431 8.240 0.065 0.000 0.434 69 R N 0.191 120.730 120.500 0.064 0.000 2.092 69 R HA -0.340 nan 4.340 nan 0.000 0.231 69 R C 2.348 178.688 176.300 0.067 0.000 1.119 69 R CA 3.547 59.681 56.100 0.056 0.000 0.970 69 R CB -0.334 29.984 30.300 0.030 0.000 0.864 69 R HN 0.099 8.402 8.270 0.055 0.000 0.440 70 N N -0.344 118.394 118.700 0.063 0.000 2.142 70 N HA -0.185 nan 4.740 nan 0.000 0.186 70 N C 2.273 177.831 175.510 0.079 0.000 1.023 70 N CA 3.380 56.468 53.050 0.063 0.000 0.852 70 N CB -0.393 38.127 38.487 0.054 0.000 0.998 70 N HN 0.177 8.582 8.380 0.059 0.011 0.424 71 T N 4.185 118.793 114.554 0.089 0.000 2.788 71 T HA -0.215 nan 4.350 nan 0.000 0.268 71 T C 2.013 176.793 174.700 0.132 0.000 1.044 71 T CA 4.667 66.828 62.100 0.101 0.000 1.139 71 T CB -0.343 68.585 68.868 0.099 0.000 0.867 71 T HN -0.300 7.892 8.240 0.085 0.098 0.454 72 V N 2.374 122.381 119.914 0.157 0.000 2.427 72 V HA -0.382 nan 4.120 nan 0.000 0.248 72 V C 1.568 177.796 176.094 0.224 0.000 1.051 72 V CA 4.260 66.700 62.300 0.233 0.000 1.048 72 V CB -1.077 30.914 31.823 0.280 0.000 0.666 72 V HN -0.037 8.138 8.190 0.135 0.096 0.456 73 R N -0.809 119.778 120.500 0.144 0.000 2.092 73 R HA -0.342 nan 4.340 nan 0.000 0.231 73 R C 1.740 178.094 176.300 0.091 0.000 1.119 73 R CA 3.424 59.589 56.100 0.109 0.000 0.970 73 R CB -0.061 30.282 30.300 0.072 0.000 0.864 73 R HN 0.005 8.270 8.270 0.121 0.078 0.440 74 E N -2.415 117.837 120.200 0.088 0.000 2.077 74 E HA -0.225 nan 4.350 nan 0.000 0.193 74 E C 2.135 178.775 176.600 0.068 0.000 0.989 74 E CA 2.554 58.996 56.400 0.070 0.000 0.800 74 E CB 0.117 29.861 29.700 0.073 0.000 0.746 74 E HN -0.396 7.937 8.360 0.094 0.083 0.452 75 I N -3.867 116.761 120.570 0.097 0.000 2.394 75 I HA -0.422 nan 4.170 nan 0.000 0.251 75 I C 0.746 176.854 176.117 -0.015 0.000 1.136 75 I CA 2.615 63.964 61.300 0.083 0.000 1.425 75 I CB 0.593 38.702 38.000 0.181 0.000 1.079 75 I HN -0.535 7.741 8.210 0.124 0.009 0.425 76 G N -4.346 104.465 108.800 0.018 0.000 2.148 76 G HA2 -0.331 nan 3.960 nan 0.000 0.157 76 G HA3 -0.331 nan 3.960 nan 0.000 0.157 76 G C -0.731 174.130 174.900 -0.064 0.000 1.012 76 G CA -0.523 44.548 45.100 -0.049 0.000 0.677 76 G HN -0.466 7.798 8.290 0.107 0.091 0.506 77 Y N 0.546 120.920 120.300 0.123 0.000 2.477 77 Y HA -0.033 nan 4.550 nan 0.000 0.349 77 Y C -1.718 174.259 175.900 0.129 0.000 0.977 77 Y CA 0.517 58.715 58.100 0.163 0.000 1.214 77 Y CB -0.309 38.324 38.460 0.288 0.000 1.124 77 Y HN -0.477 7.997 8.280 0.322 0.000 0.521 78 V N 6.910 126.975 119.914 0.251 0.000 3.399 78 V HA 0.186 nan 4.120 nan 0.000 0.357 78 V C -1.925 174.280 176.094 0.185 0.000 1.480 78 V CA -0.134 62.259 62.300 0.155 0.000 1.263 78 V CB 0.585 32.470 31.823 0.104 0.000 1.103 78 V HN 0.239 8.586 8.190 0.263 0.000 0.533 79 H N -0.699 118.421 119.070 0.082 0.000 3.120 79 H HA 0.172 nan 4.556 nan 0.000 0.314 79 H C -0.247 175.125 175.328 0.074 0.000 1.151 79 H CA -0.637 55.445 56.048 0.057 0.000 1.404 79 H CB 2.933 32.727 29.762 0.053 0.000 2.031 79 H HN -0.745 7.692 8.280 0.262 0.000 0.513 80 S N 5.802 121.673 115.700 0.285 0.000 2.383 80 S HA -0.358 nan 4.470 nan 0.000 0.229 80 S C 1.411 176.010 174.600 -0.002 0.000 1.030 80 S CA 3.155 61.420 58.200 0.109 0.000 1.002 80 S CB 0.036 63.301 63.200 0.108 0.000 0.829 80 S HN 0.592 9.207 8.310 0.508 0.000 0.467 81 D N 1.148 121.426 120.400 -0.204 0.000 2.310 81 D HA -0.218 nan 4.640 nan 0.000 0.212 81 D C 1.428 177.671 176.300 -0.095 0.000 0.965 81 D CA 2.111 55.993 54.000 -0.197 0.000 0.879 81 D CB -0.938 39.677 40.800 -0.309 0.000 0.921 81 D HN -0.143 7.941 8.370 -0.451 0.015 0.510 82 M N -2.839 116.746 119.600 -0.025 0.000 2.319 82 M HA -0.349 nan 4.480 nan 0.000 0.265 82 M C 1.398 177.805 176.300 0.178 0.000 1.068 82 M CA 2.806 58.172 55.300 0.110 0.000 1.118 82 M CB 0.506 33.238 32.600 0.221 0.000 1.395 82 M HN -0.188 7.944 8.290 -0.054 0.126 0.435 83 G N -3.632 105.263 108.800 0.158 0.000 2.336 83 G HA2 -0.318 nan 3.960 nan 0.000 0.194 83 G HA3 -0.318 nan 3.960 nan 0.000 0.194 83 G C -1.725 173.321 174.900 0.243 0.000 0.999 83 G CA -0.306 44.885 45.100 0.152 0.000 0.669 83 G HN 0.094 8.295 8.290 0.122 0.162 0.482 84 F N -0.082 119.887 119.950 0.031 0.000 2.639 84 F HA 0.154 nan 4.527 nan 0.000 0.320 84 F C -2.649 173.202 175.800 0.086 0.000 1.128 84 F CA -0.651 57.335 58.000 -0.024 0.000 1.037 84 F CB 2.943 41.792 39.000 -0.251 0.000 1.288 84 F HN -0.952 7.555 8.300 0.346 0.000 0.463 85 D N 5.520 125.770 120.400 -0.250 0.000 2.391 85 D HA 0.380 nan 4.640 nan 0.000 0.245 85 D C -0.954 175.176 176.300 -0.284 0.000 1.069 85 D CA -1.644 52.276 54.000 -0.133 0.000 0.831 85 D CB 2.756 43.534 40.800 -0.037 0.000 1.204 85 D HN 0.199 8.287 8.370 -0.470 0.000 0.503 86 A N 5.689 128.455 122.820 -0.090 0.000 1.972 86 A HA -0.254 nan 4.320 nan 0.000 0.219 86 A C 1.291 178.832 177.584 -0.071 0.000 1.169 86 A CA 3.202 55.203 52.037 -0.061 0.000 0.635 86 A CB 0.084 19.120 19.000 0.061 0.000 0.810 86 A HN 0.683 8.757 8.150 0.038 0.099 0.446 87 N N -2.794 115.873 118.700 -0.055 0.000 2.422 87 N HA -0.023 nan 4.740 nan 0.000 0.181 87 N C 0.699 176.174 175.510 -0.059 0.000 1.080 87 N CA 2.156 55.181 53.050 -0.041 0.000 0.893 87 N CB 0.592 39.063 38.487 -0.026 0.000 0.973 87 N HN 0.082 8.595 8.380 -0.048 -0.162 0.456 88 S N -1.685 113.956 115.700 -0.097 0.000 2.817 88 S HA 0.173 nan 4.470 nan 0.000 0.262 88 S C 0.943 175.463 174.600 -0.134 0.000 1.051 88 S CA -0.054 58.091 58.200 -0.092 0.000 1.185 88 S CB 1.198 64.360 63.200 -0.064 0.000 1.152 88 S HN -0.024 8.262 8.310 -0.128 -0.052 0.653 89 C N 1.786 120.941 119.300 -0.240 0.000 2.705 89 C HA 0.367 nan 4.460 nan 0.000 0.348 89 C C -0.991 173.927 174.990 -0.120 0.000 1.386 89 C CA -2.082 56.772 59.018 -0.273 0.000 2.361 89 C CB 0.970 28.339 27.740 -0.618 0.000 2.486 89 C HN -0.054 7.998 8.230 -0.298 0.000 0.728 90 A N -1.111 121.677 122.820 -0.053 0.000 2.312 90 A HA 0.480 nan 4.320 nan 0.000 0.326 90 A C -2.066 175.531 177.584 0.022 0.000 1.172 90 A CA -0.981 51.051 52.037 -0.008 0.000 0.821 90 A CB 1.705 20.711 19.000 0.010 0.000 1.166 90 A HN 0.535 8.663 8.150 -0.037 0.000 0.493 91 V N 2.005 121.933 119.914 0.023 0.000 2.378 91 V HA 0.541 nan 4.120 nan 0.000 0.288 91 V C -0.846 175.269 176.094 0.036 0.000 1.016 91 V CA -0.895 61.431 62.300 0.044 0.000 0.840 91 V CB 0.491 32.339 31.823 0.042 0.000 0.994 91 V HN 0.247 8.445 8.190 0.014 0.000 0.431 92 L N 8.727 129.973 121.223 0.038 0.000 2.322 92 L HA 0.522 nan 4.340 nan 0.000 0.279 92 L C -1.163 175.724 176.870 0.028 0.000 1.036 92 L CA -1.251 53.604 54.840 0.025 0.000 0.807 92 L CB 2.384 44.451 42.059 0.013 0.000 1.226 92 L HN 0.975 9.235 8.230 0.050 0.000 0.433 93 S N 1.642 117.357 115.700 0.025 0.000 2.570 93 S HA 0.595 nan 4.470 nan 0.000 0.286 93 S C -1.419 173.191 174.600 0.018 0.000 1.099 93 S CA -1.499 56.717 58.200 0.026 0.000 0.913 93 S CB 2.697 65.919 63.200 0.036 0.000 1.085 93 S HN 0.157 8.482 8.310 0.024 0.000 0.480 94 A N 3.262 126.090 122.820 0.013 0.000 3.317 94 A HA 0.423 nan 4.320 nan 0.000 0.307 94 A C -1.747 175.841 177.584 0.007 0.000 1.003 94 A CA -0.016 52.024 52.037 0.006 0.000 0.882 94 A CB 0.844 19.839 19.000 -0.007 0.000 1.136 94 A HN 0.765 8.924 8.150 0.015 0.000 0.488 95 I N 1.722 122.300 120.570 0.013 0.000 2.330 95 I HA 0.202 nan 4.170 nan 0.000 0.289 95 I C -0.244 175.874 176.117 0.002 0.000 1.001 95 I CA -0.962 60.342 61.300 0.007 0.000 1.193 95 I CB 1.177 39.184 38.000 0.013 0.000 1.345 95 I HN -0.080 8.142 8.210 0.021 0.000 0.461 96 G N 7.125 115.921 108.800 -0.007 0.000 2.355 96 G HA2 0.141 nan 3.960 nan 0.000 0.276 96 G HA3 0.141 nan 3.960 nan 0.000 0.276 96 G C -2.372 172.511 174.900 -0.027 0.000 1.198 96 G CA -0.646 44.447 45.100 -0.012 0.000 0.876 96 G HN 0.157 8.441 8.290 -0.010 0.000 0.478 97 K N 3.590 123.968 120.400 -0.037 0.000 2.182 97 K HA 0.437 nan 4.320 nan 0.000 0.262 97 K C -1.142 175.419 176.600 -0.065 0.000 0.957 97 K CA -1.028 55.215 56.287 -0.072 0.000 0.842 97 K CB 1.776 34.206 32.500 -0.115 0.000 1.099 97 K HN 0.159 8.394 8.250 -0.024 0.000 0.438 98 Q N 7.202 126.959 119.800 -0.072 0.000 2.331 98 Q HA 0.285 nan 4.340 nan 0.000 0.267 98 Q C -1.924 174.027 176.000 -0.082 0.000 1.006 98 Q CA -0.955 54.812 55.803 -0.061 0.000 0.818 98 Q CB 3.238 31.948 28.738 -0.048 0.000 1.276 98 Q HN 0.476 8.698 8.270 -0.080 0.000 0.450 99 S N 6.666 122.321 115.700 -0.075 0.000 2.537 99 S HA 0.271 nan 4.470 nan 0.000 0.275 99 S C -2.035 172.529 174.600 -0.059 0.000 1.272 99 S CA -2.482 55.668 58.200 -0.084 0.000 1.050 99 S CB 0.494 63.650 63.200 -0.072 0.000 0.961 99 S HN 0.170 8.446 8.310 -0.057 0.000 0.496 100 P HA -0.006 nan 4.420 nan 0.000 0.266 100 P C -1.442 175.839 177.300 -0.031 0.000 1.215 100 P CA 0.213 63.288 63.100 -0.042 0.000 0.763 100 P CB 0.272 31.947 31.700 -0.041 0.000 0.806 109 A N 0.986 123.782 122.820 -0.039 0.000 1.877 109 A HA -0.113 nan 4.320 nan 0.000 0.216 109 A C -0.372 177.191 177.584 -0.035 0.000 1.186 109 A CA 1.417 53.435 52.037 -0.032 0.000 0.620 109 A CB 0.011 18.997 19.000 -0.023 0.000 0.822 109 A HN 0.358 8.488 8.150 -0.033 0.000 0.443 110 D N -2.142 118.237 120.400 -0.035 0.000 2.412 110 D HA 0.343 nan 4.640 nan 0.000 0.224 110 D C -0.993 175.275 176.300 -0.054 0.000 1.093 110 D CA -3.473 50.509 54.000 -0.031 0.000 0.850 110 D CB 0.595 41.386 40.800 -0.015 0.000 1.046 110 D HN -0.328 8.022 8.370 -0.033 0.000 0.507 111 P HA -0.232 nan 4.420 nan 0.000 0.217 111 P C 1.031 178.255 177.300 -0.126 0.000 1.151 111 P CA 1.860 64.870 63.100 -0.149 0.000 0.849 111 P CB 0.268 31.895 31.700 -0.121 0.000 0.787 112 L N -4.106 117.109 121.223 -0.013 0.000 2.349 112 L HA -0.228 nan 4.340 nan 0.000 0.220 112 L C 1.587 178.488 176.870 0.051 0.000 1.130 112 L CA 1.543 56.421 54.840 0.063 0.000 0.791 112 L CB -1.001 41.102 42.059 0.074 0.000 0.918 112 L HN -0.714 7.703 8.230 -0.005 -0.190 0.444 113 E N -3.727 116.472 120.200 -0.001 0.000 2.476 113 E HA -0.131 nan 4.350 nan 0.000 0.191 113 E C -0.092 176.498 176.600 -0.015 0.000 1.064 113 E CA -0.302 56.101 56.400 0.005 0.000 0.866 113 E CB -0.320 29.377 29.700 -0.005 0.000 0.952 113 E HN -0.276 7.931 8.360 -0.022 0.140 0.492 114 Q N -0.135 119.616 119.800 -0.082 0.000 2.332 114 Q HA -0.101 nan 4.340 nan 0.000 0.263 114 Q C 0.185 176.212 176.000 0.045 0.000 0.979 114 Q CA 0.165 55.903 55.803 -0.107 0.000 0.885 114 Q CB 0.665 29.187 28.738 -0.360 0.000 1.218 114 Q HN -0.298 7.743 8.270 -0.121 0.156 0.405 115 G N -0.363 108.458 108.800 0.035 0.000 2.594 115 G HA2 0.113 nan 3.960 nan 0.000 0.243 115 G HA3 0.113 nan 3.960 nan 0.000 0.243 115 G C -1.278 173.671 174.900 0.081 0.000 1.229 115 G CA -0.813 44.327 45.100 0.066 0.000 0.843 115 G HN 0.070 8.359 8.290 -0.002 0.000 0.578 116 A N 1.209 124.066 122.820 0.060 0.000 2.584 116 A HA -0.145 nan 4.320 nan 0.000 0.239 116 A C 1.394 178.979 177.584 0.001 0.000 1.043 116 A CA 1.024 53.058 52.037 -0.005 0.000 0.756 116 A CB 0.424 19.442 19.000 0.030 0.000 0.963 116 A HN 0.219 8.324 8.150 0.087 0.097 0.511 117 G N 1.377 110.158 108.800 -0.031 0.000 2.421 117 G HA2 -0.385 nan 3.960 nan 0.000 0.216 117 G HA3 -0.385 nan 3.960 nan 0.000 0.216 117 G C -1.249 173.637 174.900 -0.023 0.000 1.171 117 G CA 1.733 46.819 45.100 -0.024 0.000 0.775 117 G HN 0.903 9.150 8.290 -0.071 0.000 0.543 118 D N -2.974 117.406 120.400 -0.033 0.000 2.626 118 D HA 0.055 nan 4.640 nan 0.000 0.278 118 D C -1.630 174.678 176.300 0.013 0.000 1.211 118 D CA -1.499 52.494 54.000 -0.011 0.000 0.903 118 D CB 1.668 42.456 40.800 -0.019 0.000 1.408 118 D HN -0.614 7.720 8.370 -0.059 0.000 0.454 119 Q N -0.493 119.326 119.800 0.031 0.000 2.414 119 Q HA 0.266 nan 4.340 nan 0.000 0.206 119 Q C -0.892 175.148 176.000 0.067 0.000 1.058 119 Q CA -0.122 55.718 55.803 0.062 0.000 1.025 119 Q CB 1.349 30.113 28.738 0.044 0.000 1.196 119 Q HN 0.316 8.598 8.270 0.020 0.000 0.586 120 G N -2.398 106.457 108.800 0.091 0.000 2.358 120 G HA2 0.166 nan 3.960 nan 0.000 0.303 120 G HA3 0.166 nan 3.960 nan 0.000 0.303 120 G C -2.969 171.974 174.900 0.072 0.000 1.537 120 G CA -0.294 44.854 45.100 0.081 0.000 0.928 120 G HN -0.367 7.978 8.290 0.092 0.000 0.656 121 L N -1.828 119.411 121.223 0.027 0.000 2.334 121 L HA 1.011 nan 4.340 nan 0.000 0.273 121 L C -1.270 175.582 176.870 -0.029 0.000 1.013 121 L CA -1.418 53.384 54.840 -0.062 0.000 0.816 121 L CB 2.590 44.572 42.059 -0.129 0.000 1.278 121 L HN 0.099 8.356 8.230 0.045 0.000 0.431 122 M N -3.890 115.637 119.600 -0.122 0.000 2.520 122 M HA 0.464 nan 4.480 nan 0.000 0.283 122 M C -1.953 174.289 176.300 -0.097 0.000 1.237 122 M CA -1.591 53.707 55.300 -0.003 0.000 0.885 122 M CB 3.704 36.365 32.600 0.102 0.000 1.727 122 M HN 0.498 8.652 8.290 -0.227 0.000 0.468 123 F N -0.385 119.609 119.950 0.073 0.000 2.576 123 F HA 0.715 nan 4.527 nan 0.000 0.313 123 F C -0.367 175.553 175.800 0.199 0.000 1.078 123 F CA -1.048 57.014 58.000 0.105 0.000 0.921 123 F CB 4.332 43.394 39.000 0.103 0.000 1.232 123 F HN 0.181 8.679 8.300 0.330 0.000 0.459 124 G N 0.184 109.210 108.800 0.376 0.000 2.612 124 G HA2 0.369 nan 3.960 nan 0.000 0.298 124 G HA3 0.369 nan 3.960 nan 0.000 0.298 124 G C -3.388 171.581 174.900 0.114 0.000 1.336 124 G CA -1.073 44.194 45.100 0.280 0.000 0.953 124 G HN 0.197 8.696 8.290 0.348 0.000 0.482 125 Y N 0.992 121.070 120.300 -0.371 0.000 2.524 125 Y HA 0.730 nan 4.550 nan 0.000 0.347 125 Y C -2.650 173.084 175.900 -0.277 0.000 1.005 125 Y CA -1.313 56.518 58.100 -0.448 0.000 1.025 125 Y CB 3.920 41.812 38.460 -0.946 0.000 1.275 125 Y HN -0.338 7.887 8.280 -0.091 0.000 0.460 126 A N 3.041 125.583 122.820 -0.464 0.000 2.569 126 A HA 0.798 nan 4.320 nan 0.000 0.290 126 A C -2.772 174.447 177.584 -0.608 0.000 1.136 126 A CA -1.432 50.409 52.037 -0.327 0.000 0.710 126 A CB 4.109 23.022 19.000 -0.145 0.000 1.303 126 A HN 0.750 8.515 8.150 -0.642 0.000 0.413 127 T N -2.292 112.115 114.554 -0.246 0.000 2.932 127 T HA 0.438 nan 4.350 nan 0.000 0.318 127 T C -0.693 173.979 174.700 -0.047 0.000 1.265 127 T CA -1.516 60.477 62.100 -0.179 0.000 1.036 127 T CB 2.351 71.191 68.868 -0.047 0.000 1.209 127 T HN -0.218 7.979 8.240 -0.072 0.000 0.484 128 N N 5.381 124.059 118.700 -0.037 0.000 2.485 128 N HA -0.103 nan 4.740 nan 0.000 0.199 128 N C 0.714 176.240 175.510 0.026 0.000 1.236 128 N CA 0.662 53.712 53.050 -0.001 0.000 0.852 128 N CB -0.499 37.984 38.487 -0.005 0.000 1.018 128 N HN 0.625 8.972 8.380 -0.055 0.000 0.457 129 E N -1.605 118.615 120.200 0.034 0.000 2.478 129 E HA -0.014 nan 4.350 nan 0.000 0.198 129 E C -0.754 175.898 176.600 0.088 0.000 1.046 129 E CA 1.108 57.532 56.400 0.041 0.000 0.870 129 E CB -0.008 29.702 29.700 0.017 0.000 0.818 129 E HN 0.082 8.365 8.360 0.035 0.098 0.527 130 T N -0.987 113.624 114.554 0.095 0.000 2.900 130 T HA 0.243 nan 4.350 nan 0.000 0.303 130 T C -0.090 174.669 174.700 0.099 0.000 1.142 130 T CA -0.979 61.197 62.100 0.127 0.000 1.007 130 T CB 2.804 71.747 68.868 0.124 0.000 1.156 130 T HN -0.749 7.466 8.240 0.074 0.070 0.490 131 D N 4.357 124.820 120.400 0.104 0.000 2.133 131 D HA -0.323 nan 4.640 nan 0.000 0.192 131 D C 0.777 177.118 176.300 0.067 0.000 1.001 131 D CA 2.779 56.825 54.000 0.077 0.000 0.844 131 D CB -0.773 40.074 40.800 0.078 0.000 0.944 131 D HN 0.347 8.797 8.370 0.134 0.000 0.447 132 V N -7.519 112.443 119.914 0.079 0.000 3.620 132 V HA 0.146 nan 4.120 nan 0.000 0.286 132 V C -0.486 175.667 176.094 0.100 0.000 1.288 132 V CA -0.933 61.419 62.300 0.085 0.000 1.178 132 V CB -1.553 30.328 31.823 0.098 0.000 0.986 132 V HN -0.467 7.774 8.190 0.085 0.000 0.431 133 L N -3.332 117.942 121.223 0.085 0.000 3.717 133 L HA -0.364 nan 4.340 nan 0.000 0.414 133 L C -1.325 175.621 176.870 0.126 0.000 1.228 133 L CA 1.318 56.204 54.840 0.077 0.000 0.918 133 L CB -2.077 40.008 42.059 0.044 0.000 1.865 133 L HN 0.251 8.326 8.230 0.075 0.199 0.922 134 M N -1.675 118.022 119.600 0.161 0.000 2.724 134 M HA 0.479 nan 4.480 nan 0.000 0.310 134 M C -1.967 174.452 176.300 0.197 0.000 1.217 134 M CA -3.409 52.034 55.300 0.239 0.000 0.894 134 M CB 0.911 33.663 32.600 0.253 0.000 1.719 134 M HN -0.483 7.887 8.290 0.134 0.000 0.479 135 P HA -0.078 nan 4.420 nan 0.000 0.266 135 P C -0.624 176.686 177.300 0.016 0.000 1.195 135 P CA 0.109 63.263 63.100 0.091 0.000 0.768 135 P CB 0.405 32.118 31.700 0.022 0.000 0.838 136 A N 5.786 128.549 122.820 -0.095 0.000 1.883 136 A HA -0.252 nan 4.320 nan 0.000 0.217 136 A C -0.767 176.676 177.584 -0.235 0.000 1.186 136 A CA 5.054 56.986 52.037 -0.176 0.000 0.624 136 A CB -2.666 16.035 19.000 -0.498 0.000 0.822 136 A HN 0.723 9.168 8.150 -0.102 -0.356 0.444 137 P HA -0.232 nan 4.420 nan 0.000 0.214 137 P C 1.092 178.449 177.300 0.094 0.000 1.163 137 P CA 2.856 65.942 63.100 -0.023 0.000 0.883 137 P CB -0.612 31.152 31.700 0.107 0.000 0.788 138 I N -2.144 118.445 120.570 0.031 0.000 2.286 138 I HA -0.344 nan 4.170 nan 0.000 0.248 138 I C 1.325 177.374 176.117 -0.114 0.000 1.115 138 I CA 2.212 63.471 61.300 -0.068 0.000 1.392 138 I CB -0.263 37.735 38.000 -0.004 0.000 1.065 138 I HN -0.001 8.234 8.210 0.042 0.000 0.418 139 T N 3.303 117.838 114.554 -0.032 0.000 2.759 139 T HA -0.346 nan 4.350 nan 0.000 0.269 139 T C 2.334 176.887 174.700 -0.245 0.000 1.042 139 T CA 5.207 67.244 62.100 -0.105 0.000 1.140 139 T CB -0.636 68.106 68.868 -0.210 0.000 0.864 139 T HN -0.379 7.858 8.240 -0.004 0.000 0.455 140 Y N 1.085 121.518 120.300 0.221 0.000 2.314 140 Y HA -0.219 nan 4.550 nan 0.000 0.294 140 Y C 1.315 177.351 175.900 0.226 0.000 1.119 140 Y CA 2.498 60.770 58.100 0.286 0.000 1.179 140 Y CB -0.587 38.150 38.460 0.462 0.000 1.025 140 Y HN -0.176 8.024 8.280 0.060 0.116 0.541 141 A N 0.031 122.995 122.820 0.239 0.000 1.865 141 A HA -0.453 nan 4.320 nan 0.000 0.217 141 A C 1.844 179.533 177.584 0.175 0.000 1.191 141 A CA 3.521 55.660 52.037 0.171 0.000 0.623 141 A CB -1.151 17.891 19.000 0.071 0.000 0.826 141 A HN 0.530 8.813 8.150 0.223 0.000 0.444 142 H N -1.568 117.607 119.070 0.174 0.000 2.319 142 H HA -0.416 nan 4.556 nan 0.000 0.297 142 H C 2.828 178.226 175.328 0.117 0.000 1.097 142 H CA 3.589 59.748 56.048 0.185 0.000 1.285 142 H CB -0.061 29.810 29.762 0.181 0.000 1.368 142 H HN -0.348 7.861 8.280 -0.118 0.000 0.495 143 R N -1.344 119.274 120.500 0.197 0.000 2.127 143 R HA -0.369 nan 4.340 nan 0.000 0.238 143 R C 2.509 178.891 176.300 0.136 0.000 1.134 143 R CA 3.220 59.394 56.100 0.122 0.000 0.975 143 R CB -0.391 29.972 30.300 0.105 0.000 0.865 143 R HN -0.357 7.946 8.270 0.166 0.066 0.447 144 L N -1.005 120.333 121.223 0.192 0.000 2.017 144 L HA -0.216 nan 4.340 nan 0.000 0.208 144 L C 2.364 179.313 176.870 0.131 0.000 1.073 144 L CA 2.961 57.904 54.840 0.172 0.000 0.745 144 L CB -1.166 41.017 42.059 0.206 0.000 0.894 144 L HN 0.098 8.381 8.230 0.231 0.086 0.432 145 V N -4.061 115.954 119.914 0.167 0.000 2.515 145 V HA -0.435 nan 4.120 nan 0.000 0.250 145 V C 2.347 178.469 176.094 0.046 0.000 1.058 145 V CA 3.630 66.043 62.300 0.187 0.000 1.064 145 V CB -1.454 30.572 31.823 0.337 0.000 0.675 145 V HN -0.339 7.975 8.190 0.207 0.000 0.461 146 Q N 0.513 120.208 119.800 -0.175 0.000 2.124 146 Q HA -0.398 nan 4.340 nan 0.000 0.202 146 Q C 2.360 178.224 176.000 -0.227 0.000 0.977 146 Q CA 3.597 59.091 55.803 -0.515 0.000 0.850 146 Q CB -0.357 28.091 28.738 -0.483 0.000 0.901 146 Q HN 0.366 8.605 8.270 -0.051 0.000 0.429 147 R N -0.228 120.218 120.500 -0.091 0.000 2.075 147 R HA -0.289 nan 4.340 nan 0.000 0.232 147 R C 1.919 178.192 176.300 -0.045 0.000 1.126 147 R CA 2.733 58.805 56.100 -0.047 0.000 0.963 147 R CB -0.681 29.624 30.300 0.008 0.000 0.858 147 R HN -0.315 7.826 8.270 -0.047 0.101 0.435 148 Q N -0.749 119.042 119.800 -0.016 0.000 2.079 148 Q HA -0.247 nan 4.340 nan 0.000 0.200 148 Q C 2.259 178.237 176.000 -0.037 0.000 0.974 148 Q CA 3.144 58.936 55.803 -0.019 0.000 0.840 148 Q CB -0.041 28.715 28.738 0.031 0.000 0.898 148 Q HN -0.133 8.070 8.270 0.010 0.072 0.430 149 A N -0.733 122.079 122.820 -0.013 0.000 1.902 149 A HA -0.316 nan 4.320 nan 0.000 0.217 149 A C 1.751 179.308 177.584 -0.045 0.000 1.181 149 A CA 3.020 55.056 52.037 -0.001 0.000 0.623 149 A CB -1.055 17.995 19.000 0.084 0.000 0.818 149 A HN -0.194 7.949 8.150 -0.012 0.000 0.443 150 E N -1.052 119.105 120.200 -0.072 0.000 2.021 150 E HA -0.380 nan 4.350 nan 0.000 0.200 150 E C 2.011 178.567 176.600 -0.073 0.000 1.015 150 E CA 3.432 59.791 56.400 -0.069 0.000 0.824 150 E CB 0.266 29.920 29.700 -0.076 0.000 0.762 150 E HN -0.118 8.012 8.360 -0.095 0.173 0.454 151 V N -4.459 115.404 119.914 -0.086 0.000 2.720 151 V HA -0.288 nan 4.120 nan 0.000 0.256 151 V C 1.618 177.623 176.094 -0.148 0.000 1.082 151 V CA 3.216 65.451 62.300 -0.109 0.000 1.101 151 V CB -1.246 30.507 31.823 -0.118 0.000 0.693 151 V HN 0.183 8.325 8.190 -0.080 0.000 0.479 152 R N 0.886 121.297 120.500 -0.147 0.000 2.062 152 R HA -0.299 nan 4.340 nan 0.000 0.229 152 R C 2.459 178.689 176.300 -0.117 0.000 1.128 152 R CA 3.467 59.467 56.100 -0.166 0.000 0.960 152 R CB -0.254 29.963 30.300 -0.139 0.000 0.855 152 R HN -0.483 7.588 8.270 -0.120 0.126 0.432 153 K N -0.915 119.435 120.400 -0.082 0.000 2.103 153 K HA -0.203 nan 4.320 nan 0.000 0.204 153 K C 1.552 178.121 176.600 -0.052 0.000 1.052 153 K CA 2.460 58.714 56.287 -0.055 0.000 0.945 153 K CB 0.182 32.661 32.500 -0.034 0.000 0.722 153 K HN -0.125 8.078 8.250 -0.078 0.000 0.443 154 N N -3.027 115.638 118.700 -0.058 0.000 2.389 154 N HA 0.078 nan 4.740 nan 0.000 0.237 154 N C 0.919 176.398 175.510 -0.052 0.000 1.148 154 N CA -0.386 52.635 53.050 -0.048 0.000 0.854 154 N CB -0.295 38.166 38.487 -0.043 0.000 1.115 154 N HN -0.334 8.006 8.380 -0.066 0.000 0.492 155 G N -0.190 108.573 108.800 -0.062 0.000 2.238 155 G HA2 -0.449 nan 3.960 nan 0.000 0.270 155 G HA3 -0.449 nan 3.960 nan 0.000 0.270 155 G C 0.233 175.095 174.900 -0.063 0.000 0.977 155 G CA 1.742 46.808 45.100 -0.056 0.000 0.639 155 G HN -0.063 8.105 8.290 -0.068 0.081 0.544 156 T N 2.374 116.883 114.554 -0.074 0.000 2.622 156 T HA -0.250 nan 4.350 nan 0.000 0.266 156 T C 0.653 175.288 174.700 -0.108 0.000 1.047 156 T CA 2.793 64.852 62.100 -0.069 0.000 1.159 156 T CB 0.193 69.016 68.868 -0.075 0.000 0.863 156 T HN -0.393 7.708 8.240 -0.074 0.095 0.422 157 L N -0.714 120.374 121.223 -0.225 0.000 3.141 157 L HA 0.613 nan 4.340 nan 0.000 0.263 157 L C -1.585 174.891 176.870 -0.656 0.000 1.312 157 L CA -2.565 51.989 54.840 -0.476 0.000 1.012 157 L CB 0.610 42.320 42.059 -0.582 0.000 1.408 157 L HN -0.489 7.614 8.230 -0.212 0.000 0.559 158 P HA -0.119 nan 4.420 nan 0.000 0.239 158 P C -0.077 177.155 177.300 -0.112 0.000 1.184 158 P CA 1.227 64.213 63.100 -0.189 0.000 0.760 158 P CB -0.671 30.992 31.700 -0.063 0.000 0.884 159 W N -4.037 117.267 121.300 0.006 0.000 2.825 159 W HA -0.013 nan 4.660 nan 0.000 0.243 159 W C -1.511 175.014 176.519 0.011 0.000 1.293 159 W CA -1.605 55.748 57.345 0.014 0.000 1.403 159 W CB -0.738 28.741 29.460 0.032 0.000 1.134 159 W HN -0.887 6.841 8.180 -0.622 0.078 0.666 160 L N -5.349 115.724 121.223 -0.250 0.000 2.322 160 L HA 0.556 nan 4.340 nan 0.000 0.279 160 L C -1.086 175.712 176.870 -0.119 0.000 1.036 160 L CA -1.871 52.881 54.840 -0.146 0.000 0.807 160 L CB 2.035 43.878 42.059 -0.360 0.000 1.226 160 L HN -0.544 7.335 8.230 -0.482 0.062 0.433 161 R N 2.199 122.638 120.500 -0.103 0.000 2.705 161 R HA 0.438 nan 4.340 nan 0.000 0.246 161 R C -1.409 174.774 176.300 -0.194 0.000 1.142 161 R CA -2.687 53.323 56.100 -0.149 0.000 1.114 161 R CB -0.132 30.093 30.300 -0.125 0.000 1.256 161 R HN 0.426 8.530 8.270 -0.093 0.111 0.536 162 P HA -0.176 nan 4.420 nan 0.000 0.217 162 P C -0.693 176.588 177.300 -0.033 0.000 1.151 162 P CA 1.668 64.636 63.100 -0.220 0.000 0.828 162 P CB 0.435 31.836 31.700 -0.499 0.000 0.788 163 D N -1.331 119.083 120.400 0.023 0.000 2.345 163 D HA 0.142 nan 4.640 nan 0.000 0.247 163 D C -2.182 174.217 176.300 0.166 0.000 1.108 163 D CA 0.526 54.628 54.000 0.170 0.000 0.894 163 D CB 1.610 42.580 40.800 0.284 0.000 1.203 163 D HN -0.455 8.194 8.370 -0.034 -0.299 0.430 164 A N 2.470 125.462 122.820 0.286 0.000 2.594 164 A HA 0.472 nan 4.320 nan 0.000 0.296 164 A C -2.503 175.273 177.584 0.320 0.000 1.056 164 A CA 0.021 52.241 52.037 0.304 0.000 0.693 164 A CB 3.321 22.438 19.000 0.195 0.000 1.278 164 A HN -0.276 8.064 8.150 0.316 0.000 0.408 165 K N -0.037 120.544 120.400 0.302 0.000 2.375 165 K HA 0.877 nan 4.320 nan 0.000 0.249 165 K C -1.813 174.911 176.600 0.205 0.000 0.942 165 K CA -2.042 54.389 56.287 0.240 0.000 0.806 165 K CB 4.160 36.782 32.500 0.204 0.000 1.227 165 K HN 0.249 8.694 8.250 0.325 0.000 0.430 166 S N 0.618 116.426 115.700 0.181 0.000 2.570 166 S HA 0.717 nan 4.470 nan 0.000 0.286 166 S C -2.097 172.587 174.600 0.140 0.000 1.099 166 S CA -2.039 56.265 58.200 0.174 0.000 0.913 166 S CB 3.583 66.897 63.200 0.191 0.000 1.085 166 S HN 0.682 9.094 8.310 0.170 0.000 0.480 167 Q N 0.584 120.466 119.800 0.137 0.000 2.281 167 Q HA 0.645 nan 4.340 nan 0.000 0.263 167 Q C -3.186 172.892 176.000 0.130 0.000 0.989 167 Q CA -0.076 55.790 55.803 0.106 0.000 0.852 167 Q CB 4.518 33.292 28.738 0.060 0.000 1.337 167 Q HN 0.128 8.491 8.270 0.155 0.000 0.418 168 V N 5.859 125.871 119.914 0.162 0.000 2.604 168 V HA 0.793 nan 4.120 nan 0.000 0.305 168 V C -3.014 173.215 176.094 0.226 0.000 1.043 168 V CA -2.382 60.038 62.300 0.199 0.000 0.888 168 V CB 3.864 35.869 31.823 0.303 0.000 0.995 168 V HN 0.341 8.625 8.190 0.157 0.000 0.429 169 T N 8.847 123.488 114.554 0.145 0.000 2.809 169 T HA 0.739 nan 4.350 nan 0.000 0.284 169 T C -1.847 172.943 174.700 0.150 0.000 0.992 169 T CA -2.096 60.095 62.100 0.151 0.000 0.957 169 T CB 1.135 70.031 68.868 0.047 0.000 0.942 169 T HN 0.426 8.697 8.240 0.052 0.000 0.439 170 F N 7.232 127.219 119.950 0.062 0.000 2.480 170 F HA 0.693 nan 4.527 nan 0.000 0.329 170 F C -2.134 173.722 175.800 0.093 0.000 1.091 170 F CA -1.245 56.787 58.000 0.054 0.000 0.972 170 F CB 3.947 43.042 39.000 0.158 0.000 1.150 170 F HN 1.031 9.595 8.300 0.439 0.000 0.467 171 Q N 1.345 121.249 119.800 0.174 0.000 2.282 171 Q HA 0.659 nan 4.340 nan 0.000 0.260 171 Q C -1.664 174.414 176.000 0.131 0.000 0.964 171 Q CA -1.356 54.493 55.803 0.076 0.000 0.880 171 Q CB 3.500 32.217 28.738 -0.034 0.000 1.286 171 Q HN 0.699 8.987 8.270 0.031 0.000 0.445 172 Y N 4.805 124.917 120.300 -0.313 0.000 2.462 172 Y HA 0.581 nan 4.550 nan 0.000 0.346 172 Y C -1.729 174.027 175.900 -0.241 0.000 0.976 172 Y CA -1.731 56.218 58.100 -0.252 0.000 1.044 172 Y CB 3.261 41.586 38.460 -0.224 0.000 1.230 172 Y HN 0.623 8.775 8.280 -0.213 0.000 0.455 173 D N 0.659 121.108 120.400 0.082 0.000 2.511 173 D HA 0.138 nan 4.640 nan 0.000 0.283 173 D C -0.568 175.867 176.300 0.224 0.000 1.198 173 D CA -1.414 52.662 54.000 0.127 0.000 1.097 173 D CB 2.708 43.548 40.800 0.068 0.000 1.160 173 D HN 0.441 8.841 8.370 0.052 0.000 0.589 174 D N 0.530 121.027 120.400 0.161 0.000 2.349 174 D HA -0.215 nan 4.640 nan 0.000 0.266 174 D C 0.409 176.792 176.300 0.139 0.000 1.293 174 D CA 1.833 55.923 54.000 0.150 0.000 0.926 174 D CB -0.854 39.993 40.800 0.078 0.000 1.090 174 D HN 0.233 8.669 8.370 0.110 0.000 0.502 175 G N 2.983 111.909 108.800 0.209 0.000 2.228 175 G HA2 -0.465 nan 3.960 nan 0.000 0.270 175 G HA3 -0.465 nan 3.960 nan 0.000 0.270 175 G C -0.843 174.144 174.900 0.145 0.000 0.976 175 G CA 0.729 45.943 45.100 0.190 0.000 0.636 175 G HN -0.040 8.423 8.290 0.289 0.000 0.542 176 K N 1.067 121.511 120.400 0.074 0.000 2.394 176 K HA 0.269 nan 4.320 nan 0.000 0.260 176 K C -0.911 175.549 176.600 -0.235 0.000 0.967 176 K CA -2.257 53.984 56.287 -0.078 0.000 0.855 176 K CB 1.433 33.924 32.500 -0.014 0.000 1.101 176 K HN -0.527 7.626 8.250 0.146 0.185 0.433 177 I N 5.187 125.426 120.570 -0.552 0.000 2.943 177 I HA -0.376 nan 4.170 nan 0.000 0.296 177 I C 0.607 176.514 176.117 -0.350 0.000 1.220 177 I CA 2.062 62.921 61.300 -0.735 0.000 1.409 177 I CB -0.753 36.840 38.000 -0.678 0.000 1.374 177 I HN 0.533 8.440 8.210 -0.505 0.000 0.545 178 V N 2.872 122.631 119.914 -0.258 0.000 2.500 178 V HA 0.293 nan 4.120 nan 0.000 0.243 178 V C 0.062 176.035 176.094 -0.202 0.000 1.039 178 V CA 0.299 62.511 62.300 -0.146 0.000 1.053 178 V CB 0.889 32.671 31.823 -0.068 0.000 0.695 178 V HN 0.742 8.682 8.190 -0.230 0.112 0.463 179 G N -1.092 107.498 108.800 -0.351 0.000 2.323 179 G HA2 0.088 nan 3.960 nan 0.000 0.291 179 G HA3 0.088 nan 3.960 nan 0.000 0.291 179 G C -3.418 171.197 174.900 -0.475 0.000 1.278 179 G CA 0.730 45.600 45.100 -0.384 0.000 0.860 179 G HN -0.673 7.427 8.290 -0.316 0.000 0.504 180 I N -0.436 119.884 120.570 -0.416 0.000 2.382 180 I HA 0.322 nan 4.170 nan 0.000 0.285 180 I C -1.153 174.776 176.117 -0.315 0.000 1.007 180 I CA -0.713 60.273 61.300 -0.524 0.000 1.142 180 I CB 1.459 39.108 38.000 -0.586 0.000 1.289 180 I HN 0.254 8.318 8.210 -0.243 0.000 0.453 181 D N 9.225 129.490 120.400 -0.224 0.000 2.120 181 D HA -0.095 nan 4.640 nan 0.000 0.202 181 D C -1.228 174.972 176.300 -0.167 0.000 0.972 181 D CA 2.966 56.878 54.000 -0.146 0.000 0.837 181 D CB 1.582 42.338 40.800 -0.074 0.000 0.989 181 D HN 0.156 8.401 8.370 -0.208 0.000 0.469 182 A N -4.868 117.865 122.820 -0.145 0.000 2.539 182 A HA 0.727 nan 4.320 nan 0.000 0.296 182 A C -2.579 174.936 177.584 -0.116 0.000 1.073 182 A CA -0.821 51.150 52.037 -0.109 0.000 0.700 182 A CB 3.640 22.705 19.000 0.109 0.000 1.296 182 A HN -0.749 7.328 8.150 -0.121 0.000 0.405 183 V N 0.151 119.998 119.914 -0.111 0.000 2.638 183 V HA 0.742 nan 4.120 nan 0.000 0.306 183 V C -1.998 174.227 176.094 0.218 0.000 1.052 183 V CA -0.631 61.666 62.300 -0.004 0.000 0.885 183 V CB 3.204 34.954 31.823 -0.122 0.000 0.999 183 V HN 0.341 8.471 8.190 -0.100 0.000 0.424 184 V N 6.482 126.536 119.914 0.233 0.000 2.709 184 V HA 1.097 nan 4.120 nan 0.000 0.308 184 V C -2.929 173.301 176.094 0.226 0.000 1.062 184 V CA -2.505 59.960 62.300 0.275 0.000 0.901 184 V CB 3.274 35.220 31.823 0.206 0.000 1.003 184 V HN 0.444 8.743 8.190 0.183 0.000 0.425 185 L N 7.468 128.832 121.223 0.235 0.000 2.482 185 L HA 0.799 nan 4.340 nan 0.000 0.263 185 L C -2.657 174.348 176.870 0.225 0.000 0.957 185 L CA -0.264 54.706 54.840 0.216 0.000 0.836 185 L CB 4.236 46.419 42.059 0.208 0.000 1.324 185 L HN 0.902 9.286 8.230 0.257 0.000 0.406 186 S N 4.949 120.802 115.700 0.255 0.000 2.750 186 S HA 0.482 nan 4.470 nan 0.000 0.276 186 S C -2.343 172.505 174.600 0.414 0.000 1.165 186 S CA -0.701 57.703 58.200 0.340 0.000 1.047 186 S CB 1.798 65.194 63.200 0.327 0.000 1.056 186 S HN 0.166 8.628 8.310 0.253 0.000 0.481 187 T N 4.169 118.886 114.554 0.272 0.000 2.856 187 T HA 0.584 nan 4.350 nan 0.000 0.283 187 T C -1.597 172.886 174.700 -0.362 0.000 1.008 187 T CA -2.069 60.053 62.100 0.037 0.000 0.997 187 T CB 2.165 71.076 68.868 0.073 0.000 0.992 187 T HN 0.611 9.341 8.240 0.276 -0.324 0.454 188 Q N 6.786 126.033 119.800 -0.922 0.000 2.352 188 Q HA 0.283 nan 4.340 nan 0.000 0.260 188 Q C -0.811 175.040 176.000 -0.248 0.000 0.976 188 Q CA 0.435 55.563 55.803 -1.124 0.000 0.881 188 Q CB 1.298 29.507 28.738 -0.882 0.000 1.235 188 Q HN 0.561 8.464 8.270 -0.612 0.000 0.419 189 H N 2.156 121.132 119.070 -0.157 0.000 2.990 189 H HA 0.743 nan 4.556 nan 0.000 0.343 189 H C -1.262 174.116 175.328 0.082 0.000 1.270 189 H CA -2.242 53.861 56.048 0.091 0.000 1.118 189 H CB 3.552 33.480 29.762 0.277 0.000 1.861 189 H HN 0.666 8.725 8.280 -0.369 0.000 0.544 190 S N 1.367 117.089 115.700 0.037 0.000 2.624 190 S HA -0.051 nan 4.470 nan 0.000 0.263 190 S C 0.008 174.546 174.600 -0.104 0.000 1.287 190 S CA -0.309 57.864 58.200 -0.045 0.000 0.990 190 S CB 1.208 64.454 63.200 0.077 0.000 0.950 190 S HN 0.387 8.881 8.310 0.306 0.000 0.561 191 E N 0.179 120.331 120.200 -0.079 0.000 2.338 191 E HA -0.019 nan 4.350 nan 0.000 0.197 191 E C 0.936 177.539 176.600 0.006 0.000 1.007 191 E CA 2.354 58.726 56.400 -0.045 0.000 0.849 191 E CB -0.557 29.124 29.700 -0.031 0.000 0.774 191 E HN 0.225 8.548 8.360 -0.061 0.000 0.506 192 E N 0.513 120.725 120.200 0.020 0.000 1.998 192 E HA -0.208 nan 4.350 nan 0.000 0.196 192 E C 0.655 177.240 176.600 -0.026 0.000 1.003 192 E CA 1.212 57.620 56.400 0.014 0.000 0.829 192 E CB 0.004 29.732 29.700 0.045 0.000 0.777 192 E HN -0.167 8.140 8.360 0.028 0.070 0.460 193 I N 1.317 121.842 120.570 -0.075 0.000 2.815 193 I HA -0.255 nan 4.170 nan 0.000 0.291 193 I C -1.757 174.261 176.117 -0.164 0.000 1.209 193 I CA 1.090 62.231 61.300 -0.265 0.000 1.431 193 I CB 0.809 38.402 38.000 -0.678 0.000 1.351 193 I HN -0.337 7.860 8.210 -0.021 0.000 0.585 194 D N 6.165 126.442 120.400 -0.205 0.000 2.654 194 D HA 0.235 nan 4.640 nan 0.000 0.255 194 D C 0.595 176.769 176.300 -0.210 0.000 1.101 194 D CA -1.166 52.747 54.000 -0.145 0.000 1.116 194 D CB 2.787 43.547 40.800 -0.068 0.000 1.348 194 D HN -0.105 8.124 8.370 -0.235 0.000 0.609 195 Q N -0.548 119.163 119.800 -0.149 0.000 2.137 195 Q HA -0.114 nan 4.340 nan 0.000 0.198 195 Q C 2.050 177.970 176.000 -0.133 0.000 0.960 195 Q CA 3.116 58.822 55.803 -0.162 0.000 0.847 195 Q CB -0.004 28.678 28.738 -0.092 0.000 0.915 195 Q HN 0.460 8.673 8.270 -0.095 0.000 0.448 196 K N -0.084 120.255 120.400 -0.102 0.000 2.097 196 K HA -0.195 nan 4.320 nan 0.000 0.205 196 K C 2.351 178.889 176.600 -0.103 0.000 1.050 196 K CA 2.470 58.707 56.287 -0.084 0.000 0.938 196 K CB -0.564 31.899 32.500 -0.062 0.000 0.718 196 K HN 0.318 8.513 8.250 -0.093 0.000 0.442 197 S N 0.262 115.875 115.700 -0.144 0.000 2.368 197 S HA -0.269 nan 4.470 nan 0.000 0.224 197 S C 2.047 176.527 174.600 -0.201 0.000 1.029 197 S CA 3.062 61.164 58.200 -0.165 0.000 0.988 197 S CB -0.236 62.840 63.200 -0.206 0.000 0.838 197 S HN -0.644 7.572 8.310 -0.157 0.000 0.462 198 L N 2.513 123.538 121.223 -0.330 0.000 2.012 198 L HA -0.456 nan 4.340 nan 0.000 0.210 198 L C 1.179 178.047 176.870 -0.003 0.000 1.073 198 L CA 3.392 58.057 54.840 -0.291 0.000 0.748 198 L CB -0.202 41.608 42.059 -0.415 0.000 0.891 198 L HN -0.174 7.836 8.230 -0.367 0.000 0.431 199 Q N -1.931 117.844 119.800 -0.041 0.000 2.096 199 Q HA -0.498 nan 4.340 nan 0.000 0.204 199 Q C 2.584 178.578 176.000 -0.009 0.000 0.982 199 Q CA 3.559 59.357 55.803 -0.009 0.000 0.850 199 Q CB -0.333 28.386 28.738 -0.032 0.000 0.901 199 Q HN -0.103 8.041 8.270 -0.091 0.071 0.422 200 E N -0.186 120.002 120.200 -0.021 0.000 2.038 200 E HA -0.397 nan 4.350 nan 0.000 0.195 200 E C 2.067 178.684 176.600 0.030 0.000 1.000 200 E CA 3.225 59.615 56.400 -0.017 0.000 0.803 200 E CB -0.321 29.369 29.700 -0.018 0.000 0.750 200 E HN -0.537 7.800 8.360 -0.038 0.000 0.448 201 A N -1.238 121.643 122.820 0.102 0.000 1.865 201 A HA -0.266 nan 4.320 nan 0.000 0.217 201 A C 2.140 179.812 177.584 0.146 0.000 1.191 201 A CA 3.370 55.523 52.037 0.194 0.000 0.623 201 A CB -0.729 18.566 19.000 0.492 0.000 0.826 201 A HN -0.300 7.901 8.150 0.085 0.000 0.444 202 V N -3.084 116.927 119.914 0.162 0.000 2.515 202 V HA -0.350 nan 4.120 nan 0.000 0.250 202 V C 1.734 177.856 176.094 0.046 0.000 1.058 202 V CA 3.796 66.159 62.300 0.105 0.000 1.064 202 V CB -0.810 31.089 31.823 0.128 0.000 0.675 202 V HN 0.182 8.492 8.190 0.200 0.000 0.461 203 M N 0.244 119.845 119.600 0.002 0.000 2.117 203 M HA -0.330 nan 4.480 nan 0.000 0.262 203 M C 2.247 178.520 176.300 -0.045 0.000 1.065 203 M CA 2.657 57.914 55.300 -0.072 0.000 1.114 203 M CB -1.733 30.776 32.600 -0.152 0.000 1.361 203 M HN 0.004 8.300 8.290 0.010 0.000 0.408 204 E N -0.981 119.210 120.200 -0.014 0.000 2.028 204 E HA -0.237 nan 4.350 nan 0.000 0.190 204 E C 2.564 179.166 176.600 0.003 0.000 0.984 204 E CA 2.589 58.984 56.400 -0.008 0.000 0.800 204 E CB -0.239 29.466 29.700 0.007 0.000 0.758 204 E HN 0.062 8.341 8.360 0.002 0.082 0.448 205 E N -3.910 116.299 120.200 0.015 0.000 2.431 205 E HA 0.162 nan 4.350 nan 0.000 0.200 205 E C 1.112 177.716 176.600 0.007 0.000 0.995 205 E CA 0.931 57.336 56.400 0.007 0.000 0.915 205 E CB 1.458 31.159 29.700 0.002 0.000 0.930 205 E HN 0.037 8.413 8.360 0.026 0.000 0.496 206 I N -0.662 119.923 120.570 0.025 0.000 3.570 206 I HA -0.071 nan 4.170 nan 0.000 0.270 206 I C 0.957 177.117 176.117 0.072 0.000 1.162 206 I CA 2.688 64.013 61.300 0.042 0.000 1.413 206 I CB 1.515 39.543 38.000 0.047 0.000 1.437 206 I HN -0.180 7.945 8.210 0.030 0.103 0.457 207 I N -1.369 119.250 120.570 0.080 0.000 2.141 207 I HA -0.415 nan 4.170 nan 0.000 0.236 207 I C 2.101 178.273 176.117 0.093 0.000 1.071 207 I CA 4.057 65.430 61.300 0.121 0.000 1.345 207 I CB 0.259 38.343 38.000 0.141 0.000 1.066 207 I HN 0.052 8.298 8.210 0.061 0.000 0.406 208 K N 0.264 120.686 120.400 0.037 0.000 2.160 208 K HA -0.184 nan 4.320 nan 0.000 0.206 208 K C -0.993 175.620 176.600 0.021 0.000 1.047 208 K CA 3.842 60.141 56.287 0.020 0.000 0.930 208 K CB -1.552 30.939 32.500 -0.015 0.000 0.720 208 K HN -0.068 8.185 8.250 0.005 0.000 0.450 209 P HA 0.013 nan 4.420 nan 0.000 0.255 209 P C -0.512 176.816 177.300 0.047 0.000 1.248 209 P CA 0.606 63.720 63.100 0.023 0.000 0.807 209 P CB 0.473 32.182 31.700 0.015 0.000 1.150 210 I N -2.968 117.650 120.570 0.081 0.000 3.971 210 I HA 0.112 nan 4.170 nan 0.000 0.303 210 I C -0.383 175.826 176.117 0.154 0.000 1.233 210 I CA -0.045 61.342 61.300 0.144 0.000 1.346 210 I CB 1.894 40.003 38.000 0.181 0.000 1.273 210 I HN -0.201 7.889 8.210 0.081 0.168 0.448 211 L N -0.041 121.232 121.223 0.082 0.000 2.371 211 L HA 0.173 nan 4.340 nan 0.000 0.272 211 L C -1.856 174.912 176.870 -0.170 0.000 1.124 211 L CA -1.890 52.925 54.840 -0.042 0.000 0.816 211 L CB -0.185 41.894 42.059 0.034 0.000 1.129 211 L HN -0.803 7.482 8.230 0.091 0.000 0.448 212 P HA 0.045 nan 4.420 nan 0.000 0.271 212 P C -0.910 176.167 177.300 -0.371 0.000 1.226 212 P CA -0.184 62.561 63.100 -0.592 0.000 0.765 212 P CB 1.133 31.965 31.700 -1.447 0.000 0.835 213 A N 7.200 129.875 122.820 -0.241 0.000 1.972 213 A HA -0.249 nan 4.320 nan 0.000 0.219 213 A C 2.303 179.836 177.584 -0.086 0.000 1.169 213 A CA 2.841 54.810 52.037 -0.114 0.000 0.635 213 A CB -0.448 18.500 19.000 -0.086 0.000 0.810 213 A HN 0.477 8.471 8.150 -0.260 0.000 0.446 214 E N -0.730 119.377 120.200 -0.156 0.000 2.153 214 E HA -0.235 nan 4.350 nan 0.000 0.194 214 E C 0.740 177.390 176.600 0.083 0.000 0.988 214 E CA 2.699 59.056 56.400 -0.071 0.000 0.811 214 E CB -0.873 28.753 29.700 -0.122 0.000 0.746 214 E HN 0.627 8.802 8.360 -0.258 0.030 0.466 215 W N -3.600 117.637 121.300 -0.105 0.000 2.518 215 W HA -0.046 nan 4.660 nan 0.000 0.273 215 W C -0.433 175.982 176.519 -0.173 0.000 1.247 215 W CA -0.863 56.384 57.345 -0.162 0.000 1.288 215 W CB -0.016 29.290 29.460 -0.257 0.000 1.107 215 W HN -0.606 7.324 8.180 -0.224 0.116 0.586 216 L N -2.384 118.886 121.223 0.078 0.000 2.350 216 L HA 0.172 nan 4.340 nan 0.000 0.275 216 L C -0.106 176.788 176.870 0.041 0.000 1.099 216 L CA -0.092 54.770 54.840 0.037 0.000 0.808 216 L CB 0.574 42.701 42.059 0.114 0.000 1.149 216 L HN -0.582 7.501 8.230 0.053 0.180 0.442 217 T N -2.508 112.060 114.554 0.025 0.000 2.693 217 T HA 0.454 nan 4.350 nan 0.000 0.278 217 T C 1.519 176.248 174.700 0.048 0.000 0.994 217 T CA -1.333 60.783 62.100 0.028 0.000 1.033 217 T CB 2.571 71.442 68.868 0.005 0.000 1.342 217 T HN 0.410 8.647 8.240 -0.006 0.000 0.538 218 S N 2.659 118.377 115.700 0.029 0.000 2.402 218 S HA -0.227 nan 4.470 nan 0.000 0.233 218 S C 0.500 175.112 174.600 0.020 0.000 1.030 218 S CA 2.796 61.011 58.200 0.025 0.000 1.003 218 S CB -0.565 62.642 63.200 0.011 0.000 0.813 218 S HN 0.457 8.779 8.310 0.021 0.000 0.477 219 A N -1.342 121.480 122.820 0.003 0.000 2.238 219 A HA 0.149 nan 4.320 nan 0.000 0.210 219 A C -0.654 176.900 177.584 -0.050 0.000 1.179 219 A CA 0.095 52.121 52.037 -0.018 0.000 0.827 219 A CB 0.723 19.707 19.000 -0.026 0.000 0.856 219 A HN -0.462 7.639 8.150 0.000 0.049 0.488 220 T N 3.501 118.015 114.554 -0.067 0.000 2.761 220 T HA -0.173 nan 4.350 nan 0.000 0.287 220 T C -0.201 174.349 174.700 -0.249 0.000 0.931 220 T CA 1.101 63.060 62.100 -0.236 0.000 1.164 220 T CB -0.831 67.795 68.868 -0.405 0.000 0.876 220 T HN -0.646 7.485 8.240 -0.007 0.105 0.534 221 K N 7.362 127.618 120.400 -0.241 0.000 2.336 221 K HA 0.006 nan 4.320 nan 0.000 0.290 221 K C -0.803 175.536 176.600 -0.434 0.000 1.067 221 K CA -0.194 55.916 56.287 -0.296 0.000 0.962 221 K CB -0.010 32.384 32.500 -0.176 0.000 1.008 221 K HN 0.538 8.671 8.250 -0.194 0.000 0.467 222 F N 3.448 123.131 119.950 -0.445 0.000 2.404 222 F HA 0.406 nan 4.527 nan 0.000 0.339 222 F C -0.180 175.326 175.800 -0.490 0.000 1.105 222 F CA -0.594 57.231 58.000 -0.291 0.000 1.087 222 F CB 1.907 40.825 39.000 -0.137 0.000 1.143 222 F HN -0.244 8.037 8.300 -0.032 0.000 0.491 223 F N 3.525 123.600 119.950 0.208 0.000 2.577 223 F HA 0.303 nan 4.527 nan 0.000 0.344 223 F C -1.756 174.126 175.800 0.136 0.000 1.145 223 F CA -0.955 57.124 58.000 0.132 0.000 0.996 223 F CB 2.716 41.767 39.000 0.086 0.000 1.248 223 F HN 0.841 9.380 8.300 0.398 0.000 0.447 224 I N 2.603 123.325 120.570 0.253 0.000 2.404 224 I HA 0.136 nan 4.170 nan 0.000 0.293 224 I C -0.430 175.788 176.117 0.169 0.000 0.992 224 I CA -0.981 60.436 61.300 0.194 0.000 1.149 224 I CB 1.809 39.885 38.000 0.127 0.000 1.315 224 I HN 0.216 8.550 8.210 0.206 0.000 0.446 225 N N 7.247 126.056 118.700 0.180 0.000 2.722 225 N HA -0.245 nan 4.740 nan 0.000 0.274 225 N C -1.124 174.472 175.510 0.143 0.000 0.987 225 N CA 1.018 54.174 53.050 0.177 0.000 0.817 225 N CB -1.431 37.140 38.487 0.139 0.000 0.921 225 N HN 0.150 8.650 8.380 0.200 0.000 0.565 226 P HA -0.111 nan 4.420 nan 0.000 0.216 226 P C 0.004 177.358 177.300 0.090 0.000 1.150 226 P CA 1.829 65.013 63.100 0.139 0.000 0.837 226 P CB -0.313 31.454 31.700 0.112 0.000 0.786 227 T N -9.693 104.902 114.554 0.069 0.000 3.169 227 T HA 0.163 nan 4.350 nan 0.000 0.250 227 T C 0.894 175.637 174.700 0.072 0.000 1.111 227 T CA -0.828 61.302 62.100 0.050 0.000 1.010 227 T CB -0.267 68.610 68.868 0.014 0.000 0.984 227 T HN -0.136 8.140 8.240 0.069 0.006 0.537 228 G N 3.345 112.200 108.800 0.092 0.000 2.588 228 G HA2 -0.482 nan 3.960 nan 0.000 0.273 228 G HA3 -0.482 nan 3.960 nan 0.000 0.273 228 G C -1.290 173.718 174.900 0.181 0.000 1.211 228 G CA 0.163 45.322 45.100 0.098 0.000 0.958 228 G HN 0.152 8.293 8.290 0.095 0.206 0.543 229 R N 5.026 125.650 120.500 0.206 0.000 2.608 229 R HA 0.181 nan 4.340 nan 0.000 0.277 229 R C -1.150 175.401 176.300 0.418 0.000 1.341 229 R CA -1.099 55.209 56.100 0.346 0.000 1.199 229 R CB -0.162 30.271 30.300 0.222 0.000 1.156 229 R HN -0.054 8.306 8.270 0.149 0.000 0.558 230 F N 8.249 128.409 119.950 0.349 0.000 2.377 230 F HA 0.093 nan 4.527 nan 0.000 0.360 230 F C -2.307 173.542 175.800 0.082 0.000 1.147 230 F CA -2.677 55.450 58.000 0.212 0.000 1.170 230 F CB 0.035 39.171 39.000 0.226 0.000 1.339 230 F HN 0.071 8.730 8.300 0.679 0.048 0.552 231 V N 7.422 127.448 119.914 0.188 0.000 3.219 231 V HA 0.197 nan 4.120 nan 0.000 0.240 231 V C -2.080 174.011 176.094 -0.004 0.000 1.222 231 V CA 0.368 62.606 62.300 -0.103 0.000 1.181 231 V CB 1.885 33.622 31.823 -0.143 0.000 0.941 231 V HN -0.248 8.128 8.190 0.311 0.000 0.471 232 I N -5.820 114.821 120.570 0.119 0.000 2.530 232 I HA 0.756 nan 4.170 nan 0.000 0.297 232 I C -0.550 175.704 176.117 0.229 0.000 1.011 232 I CA -2.277 59.099 61.300 0.126 0.000 1.107 232 I CB 1.950 40.001 38.000 0.085 0.000 1.285 232 I HN -0.667 7.653 8.210 0.184 0.000 0.436 233 G N 3.698 112.627 108.800 0.216 0.000 2.772 233 G HA2 0.477 nan 3.960 nan 0.000 0.284 233 G HA3 0.477 nan 3.960 nan 0.000 0.284 233 G C -1.362 173.606 174.900 0.113 0.000 1.217 233 G CA -0.567 44.700 45.100 0.278 0.000 0.831 233 G HN -0.221 8.177 8.290 0.180 0.000 0.523 234 G N 0.275 109.124 108.800 0.083 0.000 2.598 234 G HA2 -0.342 nan 3.960 nan 0.000 0.269 234 G HA3 -0.342 nan 3.960 nan 0.000 0.269 234 G C -2.196 172.478 174.900 -0.376 0.000 1.289 234 G CA 0.192 45.147 45.100 -0.241 0.000 0.926 234 G HN -0.237 8.509 8.290 0.176 -0.350 0.567 235 P HA -0.199 nan 4.420 nan 0.000 0.220 235 P C -0.546 176.580 177.300 -0.291 0.000 1.144 235 P CA 1.572 64.325 63.100 -0.578 0.000 0.800 235 P CB 0.353 31.346 31.700 -1.177 0.000 0.772 236 M N -0.267 119.222 119.600 -0.184 0.000 2.307 236 M HA -0.240 nan 4.480 nan 0.000 0.346 236 M C 0.727 177.000 176.300 -0.046 0.000 1.552 236 M CA 0.425 55.698 55.300 -0.045 0.000 1.116 236 M CB -0.446 32.165 32.600 0.017 0.000 1.889 236 M HN -0.659 7.435 8.290 -0.215 0.067 0.460 237 G N 4.419 113.199 108.800 -0.033 0.000 2.189 237 G HA2 -0.467 nan 3.960 nan 0.000 0.267 237 G HA3 -0.467 nan 3.960 nan 0.000 0.267 237 G C -1.103 173.760 174.900 -0.063 0.000 0.975 237 G CA 0.243 45.323 45.100 -0.034 0.000 0.644 237 G HN 0.423 8.702 8.290 -0.018 0.000 0.537 238 D N -0.498 119.842 120.400 -0.101 0.000 2.758 238 D HA 0.351 nan 4.640 nan 0.000 0.262 238 D C -1.948 174.259 176.300 -0.154 0.000 1.113 238 D CA -1.316 52.609 54.000 -0.126 0.000 1.114 238 D CB 3.211 43.917 40.800 -0.157 0.000 1.363 238 D HN -0.244 7.887 8.370 -0.117 0.168 0.617 239 C N -0.778 118.410 119.300 -0.187 0.000 2.599 239 C HA 0.353 nan 4.460 nan 0.000 0.354 239 C C -0.677 174.143 174.990 -0.283 0.000 1.092 239 C CA -0.894 57.960 59.018 -0.273 0.000 1.280 239 C CB 2.476 30.043 27.740 -0.288 0.000 1.829 239 C HN 0.089 8.220 8.230 -0.165 0.000 0.454 240 G N 3.551 112.170 108.800 -0.301 0.000 2.367 240 G HA2 0.471 nan 3.960 nan 0.000 0.314 240 G HA3 0.471 nan 3.960 nan 0.000 0.314 240 G C -2.835 171.894 174.900 -0.284 0.000 1.130 240 G CA -0.796 44.176 45.100 -0.213 0.000 0.864 240 G HN 0.895 8.890 8.290 -0.320 0.103 0.486 241 L N 1.497 122.611 121.223 -0.180 0.000 2.422 241 L HA 0.634 nan 4.340 nan 0.000 0.264 241 L C -0.481 176.361 176.870 -0.048 0.000 0.984 241 L CA -1.008 53.761 54.840 -0.118 0.000 0.819 241 L CB 4.556 46.547 42.059 -0.114 0.000 1.330 241 L HN -0.413 7.907 8.230 -0.124 -0.165 0.410 242 T N 0.701 115.250 114.554 -0.009 0.000 2.940 242 T HA -0.069 nan 4.350 nan 0.000 0.309 242 T C 1.199 175.876 174.700 -0.039 0.000 1.056 242 T CA 0.754 62.846 62.100 -0.013 0.000 1.137 242 T CB 0.272 69.144 68.868 0.007 0.000 0.976 242 T HN 0.083 8.335 8.240 0.019 0.000 0.547 243 G N 7.591 116.353 108.800 -0.064 0.000 2.157 243 G HA2 -0.284 nan 3.960 nan 0.000 0.239 243 G HA3 -0.284 nan 3.960 nan 0.000 0.239 243 G C 0.607 175.432 174.900 -0.126 0.000 0.982 243 G CA 0.631 45.667 45.100 -0.107 0.000 0.650 243 G HN 0.283 8.824 8.290 -0.054 -0.283 0.527 244 R N -1.081 119.354 120.500 -0.109 0.000 2.112 244 R HA 0.058 nan 4.340 nan 0.000 0.216 244 R C 0.329 176.542 176.300 -0.146 0.000 1.080 244 R CA 0.997 57.026 56.100 -0.119 0.000 0.996 244 R CB 0.454 30.698 30.300 -0.094 0.000 0.902 244 R HN -0.657 7.517 8.270 -0.088 0.043 0.449 245 K N -0.273 120.038 120.400 -0.149 0.000 2.968 245 K HA 0.085 nan 4.320 nan 0.000 0.249 245 K C 0.759 177.258 176.600 -0.169 0.000 1.062 245 K CA -1.188 55.004 56.287 -0.158 0.000 1.215 245 K CB -1.456 30.940 32.500 -0.173 0.000 1.097 245 K HN -0.138 8.035 8.250 -0.129 0.000 0.462 246 I N 0.899 121.328 120.570 -0.234 0.000 2.113 246 I HA -0.464 nan 4.170 nan 0.000 0.242 246 I C 0.960 176.882 176.117 -0.324 0.000 1.057 246 I CA 3.256 64.344 61.300 -0.353 0.000 1.314 246 I CB 0.014 37.753 38.000 -0.434 0.000 1.022 246 I HN -0.281 7.673 8.210 -0.219 0.125 0.408 247 I N -2.503 117.909 120.570 -0.263 0.000 2.179 247 I HA -0.372 nan 4.170 nan 0.000 0.242 247 I C 2.249 178.351 176.117 -0.024 0.000 1.088 247 I CA 2.974 64.202 61.300 -0.121 0.000 1.357 247 I CB -1.725 36.217 38.000 -0.097 0.000 1.051 247 I HN -0.105 7.944 8.210 -0.268 0.000 0.409 248 V N 0.287 120.188 119.914 -0.022 0.000 2.324 248 V HA -0.489 nan 4.120 nan 0.000 0.250 248 V C 2.010 178.211 176.094 0.177 0.000 1.060 248 V CA 3.488 65.834 62.300 0.077 0.000 1.042 248 V CB -0.522 31.351 31.823 0.083 0.000 0.650 248 V HN -0.516 7.633 8.190 -0.069 0.000 0.450 249 D N -1.431 118.999 120.400 0.049 0.000 2.126 249 D HA -0.382 nan 4.640 nan 0.000 0.190 249 D C 2.163 178.427 176.300 -0.059 0.000 1.001 249 D CA 3.654 57.659 54.000 0.008 0.000 0.841 249 D CB -0.552 40.119 40.800 -0.214 0.000 0.949 249 D HN 0.315 8.669 8.370 -0.026 0.000 0.446 250 T N 1.071 115.570 114.554 -0.091 0.000 2.793 250 T HA -0.072 nan 4.350 nan 0.000 0.228 250 T C 0.958 175.512 174.700 -0.244 0.000 1.086 250 T CA 4.218 66.186 62.100 -0.220 0.000 1.743 250 T CB 0.652 69.550 68.868 0.050 0.000 1.187 250 T HN -0.684 7.439 8.240 -0.052 0.086 0.404 251 Y N -4.459 115.989 120.300 0.246 0.000 2.979 251 Y HA 0.102 nan 4.550 nan 0.000 0.251 251 Y C -0.358 175.587 175.900 0.074 0.000 1.092 251 Y CA -1.030 57.170 58.100 0.167 0.000 1.206 251 Y CB 1.458 39.962 38.460 0.074 0.000 1.254 251 Y HN -0.459 7.902 8.280 0.133 0.000 0.625 252 G N 0.339 109.235 108.800 0.161 0.000 2.269 252 G HA2 -0.499 nan 3.960 nan 0.000 0.277 252 G HA3 -0.499 nan 3.960 nan 0.000 0.277 252 G C 0.201 175.204 174.900 0.170 0.000 1.008 252 G CA 1.523 46.694 45.100 0.117 0.000 0.774 252 G HN -0.284 8.084 8.290 0.129 0.000 0.511 253 G N -4.506 104.395 108.800 0.169 0.000 2.179 253 G HA2 -0.414 nan 3.960 nan 0.000 0.220 253 G HA3 -0.414 nan 3.960 nan 0.000 0.220 253 G C 0.246 175.291 174.900 0.241 0.000 0.990 253 G CA 0.115 45.326 45.100 0.185 0.000 0.646 253 G HN -0.136 8.199 8.290 0.177 0.061 0.517 254 M N 1.193 120.809 119.600 0.027 0.000 2.132 254 M HA -0.149 nan 4.480 nan 0.000 0.263 254 M C -0.832 175.158 176.300 -0.517 0.000 1.065 254 M CA 1.281 56.318 55.300 -0.438 0.000 1.122 254 M CB 0.388 32.638 32.600 -0.583 0.000 1.365 254 M HN 0.063 8.346 8.290 0.091 0.062 0.411 255 A N -3.732 118.808 122.820 -0.466 0.000 2.350 255 A HA 0.417 nan 4.320 nan 0.000 0.318 255 A C -1.081 176.380 177.584 -0.205 0.000 1.132 255 A CA -1.422 50.350 52.037 -0.442 0.000 0.811 255 A CB 2.234 20.854 19.000 -0.633 0.000 1.313 255 A HN -0.572 7.432 8.150 -0.244 0.000 0.454 256 R N -0.633 119.636 120.500 -0.385 0.000 2.783 256 R HA -0.120 nan 4.340 nan 0.000 0.276 256 R C -0.703 175.341 176.300 -0.427 0.000 1.223 256 R CA 0.122 55.858 56.100 -0.608 0.000 1.173 256 R CB 0.932 30.503 30.300 -1.214 0.000 1.157 256 R HN -0.131 8.182 8.270 -0.407 -0.287 0.600 257 H N -2.883 115.968 119.070 -0.364 0.000 2.974 257 H HA 0.148 nan 4.556 nan 0.000 0.366 257 H C -0.918 174.591 175.328 0.303 0.000 1.155 257 H CA -0.569 55.522 56.048 0.073 0.000 1.186 257 H CB 2.626 32.396 29.762 0.013 0.000 1.799 257 H HN 0.097 8.201 8.280 -0.294 0.000 0.541 258 G N 1.943 111.027 108.800 0.473 0.000 2.525 258 G HA2 0.039 nan 3.960 nan 0.000 0.287 258 G HA3 0.039 nan 3.960 nan 0.000 0.287 258 G C 0.037 175.131 174.900 0.323 0.000 1.350 258 G CA -1.019 44.295 45.100 0.356 0.000 1.039 258 G HN 0.207 8.654 8.290 0.261 0.000 0.513 259 G N -1.772 107.134 108.800 0.177 0.000 2.479 259 G HA2 -0.224 nan 3.960 nan 0.000 0.220 259 G HA3 -0.224 nan 3.960 nan 0.000 0.220 259 G C -0.129 174.812 174.900 0.069 0.000 1.115 259 G CA 0.656 45.815 45.100 0.098 0.000 0.757 259 G HN 0.463 8.836 8.290 0.138 0.000 0.560 260 G N -1.157 107.716 108.800 0.121 0.000 2.400 260 G HA2 0.200 nan 3.960 nan 0.000 0.333 260 G HA3 0.200 nan 3.960 nan 0.000 0.333 260 G C -2.397 172.428 174.900 -0.125 0.000 1.143 260 G CA -1.459 43.647 45.100 0.009 0.000 0.914 260 G HN -0.787 7.593 8.290 0.243 0.055 0.480 261 A N 1.692 124.422 122.820 -0.150 0.000 2.294 261 A HA 0.497 nan 4.320 nan 0.000 0.330 261 A C 0.057 177.594 177.584 -0.079 0.000 1.133 261 A CA -1.116 50.760 52.037 -0.268 0.000 0.836 261 A CB 2.431 21.341 19.000 -0.151 0.000 1.190 261 A HN -0.013 8.085 8.150 -0.087 0.000 0.492 262 F N -0.804 119.044 119.950 -0.170 0.000 2.298 262 F HA 0.067 nan 4.527 nan 0.000 0.282 262 F C 0.317 176.033 175.800 -0.139 0.000 1.045 262 F CA 0.350 58.221 58.000 -0.215 0.000 1.280 262 F CB 0.436 39.271 39.000 -0.275 0.000 1.114 262 F HN 0.187 8.335 8.300 -0.252 0.000 0.546 263 S N -1.632 114.162 115.700 0.158 0.000 2.549 263 S HA -0.248 nan 4.470 nan 0.000 0.286 263 S C 1.171 175.785 174.600 0.024 0.000 1.314 263 S CA 2.392 60.649 58.200 0.096 0.000 1.062 263 S CB 0.186 63.457 63.200 0.120 0.000 0.865 263 S HN -0.346 8.060 8.310 0.161 0.000 0.498 264 G N 3.453 112.254 108.800 0.002 0.000 2.159 264 G HA2 -0.453 nan 3.960 nan 0.000 0.256 264 G HA3 -0.453 nan 3.960 nan 0.000 0.256 264 G C -1.214 173.649 174.900 -0.063 0.000 0.977 264 G CA 0.472 45.560 45.100 -0.019 0.000 0.652 264 G HN 0.861 9.560 8.290 0.013 -0.402 0.531 265 K N 0.870 121.205 120.400 -0.108 0.000 2.206 265 K HA 0.497 nan 4.320 nan 0.000 0.264 265 K C -1.110 175.336 176.600 -0.257 0.000 0.967 265 K CA -1.896 54.300 56.287 -0.152 0.000 0.844 265 K CB 1.469 33.884 32.500 -0.143 0.000 1.099 265 K HN -0.646 7.493 8.250 -0.110 0.045 0.441 266 D N 4.154 124.417 120.400 -0.228 0.000 2.357 266 D HA 0.134 nan 4.640 nan 0.000 0.242 266 D C -0.175 175.935 176.300 -0.318 0.000 1.153 266 D CA -1.418 52.414 54.000 -0.280 0.000 0.918 266 D CB 0.418 41.117 40.800 -0.169 0.000 1.181 266 D HN 0.285 8.557 8.370 -0.164 0.000 0.435 267 P HA -0.145 nan 4.420 nan 0.000 0.223 267 P C 1.015 178.135 177.300 -0.300 0.000 1.144 267 P CA 1.929 64.841 63.100 -0.314 0.000 0.783 267 P CB -0.210 31.362 31.700 -0.212 0.000 0.771 268 S N -0.852 114.693 115.700 -0.259 0.000 2.440 268 S HA -0.321 nan 4.470 nan 0.000 0.238 268 S C 0.421 174.872 174.600 -0.248 0.000 1.010 268 S CA 2.265 60.303 58.200 -0.270 0.000 0.972 268 S CB -0.239 62.881 63.200 -0.134 0.000 0.774 268 S HN -0.190 8.296 8.310 -0.211 -0.303 0.501 269 K N 2.640 122.898 120.400 -0.235 0.000 2.363 269 K HA 0.072 nan 4.320 nan 0.000 0.289 269 K C 0.743 177.186 176.600 -0.262 0.000 1.063 269 K CA -0.705 55.453 56.287 -0.215 0.000 0.967 269 K CB -0.870 31.513 32.500 -0.194 0.000 0.987 269 K HN -0.437 7.606 8.250 -0.245 0.060 0.473 270 V N -0.086 119.674 119.914 -0.257 0.000 2.407 270 V HA -0.368 nan 4.120 nan 0.000 0.248 270 V C 1.112 177.083 176.094 -0.205 0.000 1.055 270 V CA 3.442 65.553 62.300 -0.315 0.000 1.049 270 V CB -0.661 30.857 31.823 -0.508 0.000 0.662 270 V HN 0.369 8.423 8.190 -0.226 0.000 0.455 271 D N -0.151 120.174 120.400 -0.125 0.000 2.172 271 D HA -0.365 nan 4.640 nan 0.000 0.196 271 D C 1.995 178.281 176.300 -0.022 0.000 0.999 271 D CA 3.789 57.775 54.000 -0.024 0.000 0.856 271 D CB -0.582 40.221 40.800 0.006 0.000 0.934 271 D HN 0.078 8.375 8.370 -0.122 0.000 0.453 272 R N -0.561 119.785 120.500 -0.256 0.000 2.048 272 R HA -0.093 nan 4.340 nan 0.000 0.224 272 R C 2.076 177.800 176.300 -0.960 0.000 1.163 272 R CA 2.627 58.282 56.100 -0.742 0.000 0.956 272 R CB 0.725 30.546 30.300 -0.799 0.000 0.849 272 R HN -0.602 7.395 8.270 -0.265 0.113 0.435 273 S N 0.714 116.041 115.700 -0.622 0.000 2.353 273 S HA -0.389 nan 4.470 nan 0.000 0.222 273 S C 2.058 176.535 174.600 -0.205 0.000 1.035 273 S CA 3.321 61.272 58.200 -0.414 0.000 1.025 273 S CB -0.167 62.853 63.200 -0.299 0.000 0.902 273 S HN -0.277 7.729 8.310 -0.506 0.000 0.440 274 A N 0.594 123.319 122.820 -0.158 0.000 1.908 274 A HA -0.295 nan 4.320 nan 0.000 0.218 274 A C 1.571 179.196 177.584 0.069 0.000 1.181 274 A CA 3.018 55.065 52.037 0.016 0.000 0.627 274 A CB -1.018 18.041 19.000 0.099 0.000 0.818 274 A HN -0.015 7.894 8.150 -0.229 0.104 0.445 275 A N -1.206 121.635 122.820 0.035 0.000 1.902 275 A HA -0.262 nan 4.320 nan 0.000 0.217 275 A C 2.025 179.771 177.584 0.270 0.000 1.181 275 A CA 2.986 55.130 52.037 0.179 0.000 0.623 275 A CB -0.798 18.377 19.000 0.291 0.000 0.818 275 A HN -0.406 7.712 8.150 -0.053 0.000 0.443 276 Y N -2.058 118.132 120.300 -0.183 0.000 2.256 276 Y HA -0.369 nan 4.550 nan 0.000 0.288 276 Y C 2.233 178.125 175.900 -0.015 0.000 1.155 276 Y CA 0.438 58.373 58.100 -0.275 0.000 1.203 276 Y CB -1.430 36.668 38.460 -0.604 0.000 0.980 276 Y HN 0.086 8.213 8.280 -0.143 0.067 0.530 277 A N -1.183 121.750 122.820 0.188 0.000 1.929 277 A HA -0.315 nan 4.320 nan 0.000 0.216 277 A C 1.824 179.501 177.584 0.156 0.000 1.176 277 A CA 2.541 54.694 52.037 0.193 0.000 0.628 277 A CB -1.111 17.985 19.000 0.160 0.000 0.816 277 A HN 0.377 8.483 8.150 0.142 0.129 0.444 278 A N -0.932 121.956 122.820 0.113 0.000 1.908 278 A HA -0.355 nan 4.320 nan 0.000 0.218 278 A C 1.638 179.242 177.584 0.034 0.000 1.181 278 A CA 3.120 55.193 52.037 0.060 0.000 0.627 278 A CB -0.784 18.278 19.000 0.103 0.000 0.818 278 A HN 0.337 8.566 8.150 0.132 0.000 0.445 279 R N -0.757 119.751 120.500 0.013 0.000 2.082 279 R HA -0.365 nan 4.340 nan 0.000 0.234 279 R C 1.584 177.916 176.300 0.053 0.000 1.136 279 R CA 2.381 58.420 56.100 -0.102 0.000 0.935 279 R CB -0.753 29.205 30.300 -0.571 0.000 0.842 279 R HN -0.352 7.942 8.270 0.039 0.000 0.430 280 Y N -1.026 119.283 120.300 0.015 0.000 2.062 280 Y HA -0.529 nan 4.550 nan 0.000 0.276 280 Y C 2.127 177.929 175.900 -0.163 0.000 1.189 280 Y CA 3.844 61.954 58.100 0.015 0.000 1.130 280 Y CB -0.224 38.307 38.460 0.120 0.000 0.959 280 Y HN -0.274 8.202 8.280 0.327 0.000 0.499 281 V N -2.532 117.201 119.914 -0.302 0.000 2.270 281 V HA -0.499 nan 4.120 nan 0.000 0.245 281 V C 1.420 177.284 176.094 -0.384 0.000 1.043 281 V CA 3.452 65.308 62.300 -0.739 0.000 1.014 281 V CB -0.882 30.357 31.823 -0.974 0.000 0.645 281 V HN 0.124 8.058 8.190 -0.119 0.185 0.447 282 A N 0.144 122.834 122.820 -0.216 0.000 1.917 282 A HA -0.452 nan 4.320 nan 0.000 0.219 282 A C 1.722 179.217 177.584 -0.149 0.000 1.182 282 A CA 3.484 55.425 52.037 -0.159 0.000 0.633 282 A CB -0.889 18.034 19.000 -0.127 0.000 0.819 282 A HN 0.078 8.125 8.150 -0.172 0.000 0.448 283 K N -2.596 117.731 120.400 -0.121 0.000 2.097 283 K HA -0.362 nan 4.320 nan 0.000 0.206 283 K C 2.091 178.625 176.600 -0.110 0.000 1.049 283 K CA 3.537 59.773 56.287 -0.085 0.000 0.933 283 K CB -0.213 32.276 32.500 -0.018 0.000 0.717 283 K HN 0.182 8.368 8.250 -0.107 0.000 0.442 284 N N -0.224 118.369 118.700 -0.178 0.000 2.142 284 N HA -0.250 nan 4.740 nan 0.000 0.186 284 N C 2.305 177.758 175.510 -0.094 0.000 1.023 284 N CA 3.364 56.325 53.050 -0.149 0.000 0.852 284 N CB 0.050 38.425 38.487 -0.188 0.000 0.998 284 N HN -0.534 7.592 8.380 -0.250 0.104 0.424 285 I N -0.770 119.740 120.570 -0.099 0.000 2.300 285 I HA -0.449 nan 4.170 nan 0.000 0.252 285 I C 1.184 177.260 176.117 -0.069 0.000 1.119 285 I CA 4.381 65.639 61.300 -0.068 0.000 1.384 285 I CB -0.219 37.736 38.000 -0.075 0.000 1.062 285 I HN 0.389 8.512 8.210 -0.145 0.000 0.426 286 V N -1.671 118.195 119.914 -0.080 0.000 2.949 286 V HA -0.132 nan 4.120 nan 0.000 0.245 286 V C 2.014 178.077 176.094 -0.051 0.000 1.086 286 V CA 2.907 65.166 62.300 -0.069 0.000 1.097 286 V CB -0.484 31.288 31.823 -0.085 0.000 0.762 286 V HN -0.563 7.433 8.190 -0.093 0.139 0.470 287 A N 0.072 122.862 122.820 -0.050 0.000 2.066 287 A HA -0.157 nan 4.320 nan 0.000 0.218 287 A C 1.208 178.768 177.584 -0.040 0.000 1.157 287 A CA 2.855 54.870 52.037 -0.037 0.000 0.670 287 A CB -0.576 18.404 19.000 -0.033 0.000 0.804 287 A HN 0.285 8.399 8.150 -0.060 0.000 0.453 288 A N -5.004 117.786 122.820 -0.051 0.000 2.206 288 A HA -0.035 nan 4.320 nan 0.000 0.211 288 A C 0.087 177.644 177.584 -0.045 0.000 1.158 288 A CA 0.065 52.069 52.037 -0.055 0.000 0.761 288 A CB 0.041 18.999 19.000 -0.071 0.000 0.801 288 A HN -0.207 7.891 8.150 -0.057 0.018 0.473 289 G N -2.655 106.123 108.800 -0.038 0.000 2.198 289 G HA2 -0.334 nan 3.960 nan 0.000 0.260 289 G HA3 -0.334 nan 3.960 nan 0.000 0.260 289 G C 0.144 175.026 174.900 -0.030 0.000 1.025 289 G CA 0.979 46.061 45.100 -0.030 0.000 0.769 289 G HN -0.175 7.909 8.290 -0.038 0.183 0.507 290 L N -1.981 119.221 121.223 -0.035 0.000 2.270 290 L HA 0.020 nan 4.340 nan 0.000 0.210 290 L C -1.307 175.547 176.870 -0.027 0.000 1.104 290 L CA 1.293 56.115 54.840 -0.030 0.000 0.804 290 L CB 0.298 42.339 42.059 -0.030 0.000 0.937 290 L HN -0.401 7.780 8.230 -0.042 0.024 0.450 291 A N -5.371 117.430 122.820 -0.032 0.000 2.493 291 A HA 0.078 nan 4.320 nan 0.000 0.300 291 A C -2.479 175.087 177.584 -0.030 0.000 1.152 291 A CA -0.381 51.641 52.037 -0.025 0.000 0.643 291 A CB 1.606 20.590 19.000 -0.027 0.000 1.316 291 A HN -0.959 7.168 8.150 -0.039 0.000 0.469 292 D N -2.835 117.553 120.400 -0.019 0.000 2.394 292 D HA 0.089 nan 4.640 nan 0.000 0.226 292 D C -0.232 176.028 176.300 -0.066 0.000 0.990 292 D CA 2.350 56.333 54.000 -0.028 0.000 0.902 292 D CB 1.712 42.508 40.800 -0.008 0.000 1.038 292 D HN -0.049 8.321 8.370 -0.000 0.000 0.499 293 R N -3.204 117.264 120.500 -0.053 0.000 2.686 293 R HA 0.594 nan 4.340 nan 0.000 0.283 293 R C -2.032 174.221 176.300 -0.079 0.000 0.978 293 R CA -1.167 54.842 56.100 -0.151 0.000 0.897 293 R CB 3.796 34.048 30.300 -0.079 0.000 1.192 293 R HN -0.784 7.491 8.270 0.008 0.000 0.457 294 C N 3.253 122.392 119.300 -0.267 0.000 2.551 294 C HA 0.466 nan 4.460 nan 0.000 0.332 294 C C -2.138 172.738 174.990 -0.189 0.000 1.139 294 C CA -1.148 57.770 59.018 -0.166 0.000 1.328 294 C CB 2.573 30.213 27.740 -0.166 0.000 1.903 294 C HN 0.697 8.569 8.230 -0.597 0.000 0.459 295 E N 7.488 127.668 120.200 -0.034 0.000 2.227 295 E HA 0.880 nan 4.350 nan 0.000 0.268 295 E C -2.671 173.961 176.600 0.054 0.000 0.907 295 E CA -1.909 54.581 56.400 0.150 0.000 0.786 295 E CB 4.346 34.237 29.700 0.319 0.000 1.191 295 E HN 0.785 8.938 8.360 -0.165 0.108 0.411 296 I N 2.736 123.383 120.570 0.129 0.000 2.512 296 I HA 0.403 nan 4.170 nan 0.000 0.287 296 I C -2.991 173.153 176.117 0.047 0.000 1.069 296 I CA -1.639 59.692 61.300 0.052 0.000 1.056 296 I CB 3.430 41.418 38.000 -0.019 0.000 1.229 296 I HN 0.531 8.869 8.210 0.213 0.000 0.429 297 Q N 8.667 128.403 119.800 -0.107 0.000 2.303 297 Q HA 0.470 nan 4.340 nan 0.000 0.257 297 Q C -1.690 174.118 176.000 -0.319 0.000 0.941 297 Q CA -1.093 54.434 55.803 -0.459 0.000 0.931 297 Q CB 1.937 30.288 28.738 -0.645 0.000 1.215 297 Q HN -0.130 8.097 8.270 -0.073 0.000 0.437 298 V N 7.043 126.782 119.914 -0.293 0.000 2.732 298 V HA 0.705 nan 4.120 nan 0.000 0.310 298 V C -1.370 174.524 176.094 -0.332 0.000 1.053 298 V CA -2.316 59.817 62.300 -0.279 0.000 0.957 298 V CB 2.016 33.728 31.823 -0.185 0.000 1.018 298 V HN 0.908 8.918 8.190 -0.300 0.000 0.452 299 S N 1.239 116.658 115.700 -0.469 0.000 2.685 299 S HA 0.831 nan 4.470 nan 0.000 0.282 299 S C -1.462 172.769 174.600 -0.615 0.000 1.159 299 S CA -1.606 56.383 58.200 -0.353 0.000 0.833 299 S CB 3.439 66.520 63.200 -0.198 0.000 1.151 299 S HN -0.122 7.854 8.310 -0.557 0.000 0.485 300 Y N -2.187 118.090 120.300 -0.039 0.000 2.597 300 Y HA 0.217 nan 4.550 nan 0.000 0.340 300 Y C -2.058 173.831 175.900 -0.018 0.000 1.097 300 Y CA -0.307 57.779 58.100 -0.023 0.000 1.037 300 Y CB 4.854 43.302 38.460 -0.020 0.000 1.305 300 Y HN 0.069 8.394 8.280 0.075 0.000 0.463 301 A N -0.689 122.226 122.820 0.158 0.000 2.454 301 A HA 0.351 nan 4.320 nan 0.000 0.302 301 A C -1.956 175.674 177.584 0.077 0.000 1.079 301 A CA -1.971 50.116 52.037 0.084 0.000 0.731 301 A CB 3.243 22.269 19.000 0.044 0.000 1.299 301 A HN 0.472 8.740 8.150 0.197 0.000 0.413 302 I N 0.652 121.251 120.570 0.048 0.000 2.598 302 I HA -0.256 nan 4.170 nan 0.000 0.284 302 I C 1.036 177.172 176.117 0.031 0.000 1.140 302 I CA 0.594 61.914 61.300 0.034 0.000 1.420 302 I CB 0.156 38.168 38.000 0.020 0.000 1.387 302 I HN -0.004 8.229 8.210 0.038 0.000 0.553 303 G N 6.872 115.691 108.800 0.032 0.000 2.205 303 G HA2 -0.448 nan 3.960 nan 0.000 0.261 303 G HA3 -0.448 nan 3.960 nan 0.000 0.261 303 G C -1.415 173.506 174.900 0.035 0.000 0.980 303 G CA 0.432 45.548 45.100 0.026 0.000 0.632 303 G HN 0.301 8.611 8.290 0.033 0.000 0.533 304 V N 0.230 120.174 119.914 0.051 0.000 2.863 304 V HA 0.189 nan 4.120 nan 0.000 0.307 304 V C -0.821 175.326 176.094 0.089 0.000 1.061 304 V CA -0.982 61.353 62.300 0.057 0.000 1.024 304 V CB 1.550 33.406 31.823 0.055 0.000 1.049 304 V HN -0.613 7.542 8.190 0.059 0.071 0.471 305 A N 2.919 125.792 122.820 0.088 0.000 1.984 305 A HA 0.200 nan 4.320 nan 0.000 0.203 305 A C -0.348 177.327 177.584 0.152 0.000 1.292 305 A CA 1.307 53.414 52.037 0.115 0.000 0.782 305 A CB 0.531 19.580 19.000 0.081 0.000 0.924 305 A HN 0.258 8.447 8.150 0.064 0.000 0.475 306 E N -0.094 120.166 120.200 0.101 0.000 2.413 306 E HA 0.085 nan 4.350 nan 0.000 0.263 306 E C -1.975 174.662 176.600 0.062 0.000 1.015 306 E CA -2.051 54.396 56.400 0.077 0.000 0.916 306 E CB 0.524 30.242 29.700 0.031 0.000 0.947 306 E HN -0.158 8.246 8.360 0.072 0.000 0.440 307 P HA -0.029 nan 4.420 nan 0.000 0.262 307 P C -0.432 176.755 177.300 -0.190 0.000 1.182 307 P CA 0.509 63.411 63.100 -0.331 0.000 0.761 307 P CB 0.821 32.259 31.700 -0.437 0.000 0.795 308 T N -1.138 113.310 114.554 -0.177 0.000 2.929 308 T HA -0.085 nan 4.350 nan 0.000 0.271 308 T C -0.179 174.441 174.700 -0.133 0.000 1.085 308 T CA 1.193 63.224 62.100 -0.114 0.000 1.125 308 T CB -0.215 68.605 68.868 -0.080 0.000 0.874 308 T HN 0.301 8.425 8.240 -0.194 0.000 0.494 309 S N -0.284 115.301 115.700 -0.192 0.000 2.537 309 S HA 0.273 nan 4.470 nan 0.000 0.270 309 S C -2.349 172.141 174.600 -0.183 0.000 1.142 309 S CA -0.968 57.138 58.200 -0.158 0.000 0.870 309 S CB 1.367 64.479 63.200 -0.146 0.000 1.112 309 S HN -0.642 7.462 8.310 -0.278 0.038 0.466 310 I N 3.315 123.807 120.570 -0.131 0.000 2.569 310 I HA 0.542 nan 4.170 nan 0.000 0.290 310 I C -1.637 174.424 176.117 -0.094 0.000 1.088 310 I CA -0.748 60.482 61.300 -0.117 0.000 1.047 310 I CB 3.487 41.442 38.000 -0.076 0.000 1.237 310 I HN 0.235 8.383 8.210 -0.104 0.000 0.421 311 M N 9.091 128.632 119.600 -0.098 0.000 2.395 311 M HA 0.477 nan 4.480 nan 0.000 0.307 311 M C -2.465 173.793 176.300 -0.070 0.000 1.091 311 M CA -1.270 53.985 55.300 -0.076 0.000 0.919 311 M CB 3.541 36.098 32.600 -0.072 0.000 1.662 311 M HN 0.331 8.549 8.290 -0.120 0.000 0.440 312 V N 1.141 121.011 119.914 -0.072 0.000 2.628 312 V HA 0.729 nan 4.120 nan 0.000 0.306 312 V C -1.914 174.097 176.094 -0.139 0.000 1.045 312 V CA -2.021 60.226 62.300 -0.088 0.000 0.905 312 V CB 2.075 33.856 31.823 -0.070 0.000 0.997 312 V HN 0.048 8.198 8.190 -0.068 0.000 0.436 313 E N 5.955 126.021 120.200 -0.224 0.000 2.316 313 E HA 0.383 nan 4.350 nan 0.000 0.254 313 E C -1.777 174.492 176.600 -0.551 0.000 0.902 313 E CA -1.148 54.998 56.400 -0.423 0.000 0.801 313 E CB 3.138 32.502 29.700 -0.560 0.000 1.270 313 E HN 0.376 8.617 8.360 -0.199 0.000 0.414 314 T N 2.073 116.428 114.554 -0.332 0.000 2.772 314 T HA 0.569 nan 4.350 nan 0.000 0.288 314 T C -0.386 174.274 174.700 -0.066 0.000 0.994 314 T CA -1.822 60.196 62.100 -0.136 0.000 0.951 314 T CB 0.512 69.339 68.868 -0.068 0.000 0.933 314 T HN 0.183 8.270 8.240 -0.255 0.000 0.447 315 F N 3.984 123.913 119.950 -0.035 0.000 2.515 315 F HA 0.022 nan 4.527 nan 0.000 0.353 315 F C 1.403 177.191 175.800 -0.021 0.000 1.213 315 F CA -2.811 55.177 58.000 -0.020 0.000 1.194 315 F CB -1.804 37.188 39.000 -0.014 0.000 1.488 315 F HN 0.054 8.731 8.300 0.629 0.000 0.619 316 G N 5.022 113.885 108.800 0.105 0.000 2.258 316 G HA2 -0.408 nan 3.960 nan 0.000 0.274 316 G HA3 -0.408 nan 3.960 nan 0.000 0.274 316 G C -0.663 174.268 174.900 0.052 0.000 1.021 316 G CA 0.992 46.129 45.100 0.062 0.000 0.798 316 G HN 0.129 8.421 8.290 0.051 0.029 0.507 317 T N -7.453 107.134 114.554 0.054 0.000 3.091 317 T HA 0.113 nan 4.350 nan 0.000 0.277 317 T C -0.552 174.157 174.700 0.015 0.000 0.996 317 T CA -1.147 60.977 62.100 0.040 0.000 0.897 317 T CB 0.289 69.193 68.868 0.060 0.000 1.109 317 T HN -0.352 7.916 8.240 0.047 0.000 0.534 318 E N 1.729 121.933 120.200 0.007 0.000 2.408 318 E HA 0.080 nan 4.350 nan 0.000 0.259 318 E C -0.395 176.203 176.600 -0.003 0.000 1.110 318 E CA -0.211 56.186 56.400 -0.005 0.000 0.929 318 E CB 0.233 29.927 29.700 -0.011 0.000 0.971 318 E HN -0.401 7.900 8.360 0.011 0.065 0.438 319 K N -1.530 118.866 120.400 -0.007 0.000 2.592 319 K HA 0.182 nan 4.320 nan 0.000 0.203 319 K C -1.521 175.075 176.600 -0.006 0.000 1.070 319 K CA -0.694 55.589 56.287 -0.006 0.000 1.062 319 K CB 0.159 32.654 32.500 -0.009 0.000 0.814 319 K HN 0.407 8.651 8.250 -0.011 0.000 0.502 320 V N -0.958 118.953 119.914 -0.006 0.000 3.023 320 V HA 0.436 nan 4.120 nan 0.000 0.294 320 V C -2.822 173.270 176.094 -0.003 0.000 1.324 320 V CA -2.498 59.800 62.300 -0.003 0.000 0.979 320 V CB 2.974 34.795 31.823 -0.002 0.000 1.093 320 V HN -0.534 7.581 8.190 -0.006 0.071 0.434 321 P HA 0.351 nan 4.420 nan 0.000 0.274 321 P C -0.004 177.293 177.300 -0.004 0.000 1.246 321 P CA -0.729 62.369 63.100 -0.003 0.000 0.795 321 P CB 1.480 33.179 31.700 -0.002 0.000 1.006 322 S N -0.079 115.615 115.700 -0.009 0.000 2.414 322 S HA -0.278 nan 4.470 nan 0.000 0.227 322 S C 1.372 175.967 174.600 -0.007 0.000 1.022 322 S CA 3.122 61.313 58.200 -0.014 0.000 0.958 322 S CB -0.288 62.896 63.200 -0.027 0.000 0.797 322 S HN 0.318 8.621 8.310 -0.010 0.000 0.493 323 E N 0.192 120.390 120.200 -0.004 0.000 2.058 323 E HA -0.365 nan 4.350 nan 0.000 0.194 323 E C 2.284 178.891 176.600 0.010 0.000 0.997 323 E CA 3.238 59.638 56.400 -0.000 0.000 0.801 323 E CB -1.684 28.015 29.700 -0.001 0.000 0.746 323 E HN 0.491 8.848 8.360 -0.005 0.000 0.450 324 Q N 0.299 120.107 119.800 0.014 0.000 2.112 324 Q HA -0.301 nan 4.340 nan 0.000 0.206 324 Q C 2.541 178.564 176.000 0.038 0.000 0.987 324 Q CA 2.830 58.649 55.803 0.026 0.000 0.858 324 Q CB -0.618 28.133 28.738 0.021 0.000 0.905 324 Q HN -0.052 8.223 8.270 0.008 0.000 0.420 325 L N -1.770 119.469 121.223 0.026 0.000 1.989 325 L HA -0.443 nan 4.340 nan 0.000 0.211 325 L C 2.018 178.918 176.870 0.050 0.000 1.071 325 L CA 3.394 58.255 54.840 0.034 0.000 0.749 325 L CB -0.285 41.779 42.059 0.008 0.000 0.890 325 L HN -0.377 7.782 8.230 0.013 0.080 0.431 326 T N -0.421 114.151 114.554 0.029 0.000 2.867 326 T HA -0.236 nan 4.350 nan 0.000 0.268 326 T C 2.654 177.384 174.700 0.050 0.000 1.057 326 T CA 3.539 65.658 62.100 0.031 0.000 1.136 326 T CB -0.038 68.831 68.868 0.002 0.000 0.874 326 T HN -0.069 8.097 8.240 0.016 0.083 0.466 327 L N 3.713 124.962 121.223 0.044 0.000 1.987 327 L HA -0.358 nan 4.340 nan 0.000 0.230 327 L C 1.280 178.199 176.870 0.081 0.000 1.089 327 L CA 2.881 57.749 54.840 0.047 0.000 0.802 327 L CB -0.955 41.130 42.059 0.044 0.000 0.905 327 L HN 0.240 8.489 8.230 0.031 0.000 0.441 328 L N -6.430 114.878 121.223 0.143 0.000 2.478 328 L HA -0.096 nan 4.340 nan 0.000 0.223 328 L C 1.973 179.055 176.870 0.355 0.000 1.140 328 L CA 2.456 57.458 54.840 0.269 0.000 0.842 328 L CB -0.862 41.439 42.059 0.404 0.000 0.953 328 L HN -0.410 7.894 8.230 0.124 0.000 0.452 329 V N 2.071 122.150 119.914 0.274 0.000 2.219 329 V HA -0.559 nan 4.120 nan 0.000 0.248 329 V C 2.851 179.144 176.094 0.333 0.000 1.053 329 V CA 4.403 66.908 62.300 0.341 0.000 1.009 329 V CB -0.944 30.975 31.823 0.159 0.000 0.636 329 V HN 0.540 8.831 8.190 0.190 0.013 0.445 330 R N -2.393 118.198 120.500 0.151 0.000 2.083 330 R HA -0.329 nan 4.340 nan 0.000 0.237 330 R C 2.771 179.038 176.300 -0.055 0.000 1.137 330 R CA 3.060 59.202 56.100 0.069 0.000 0.951 330 R CB -0.459 29.855 30.300 0.024 0.000 0.851 330 R HN 0.026 8.364 8.270 0.114 0.000 0.434 331 E N -0.984 119.108 120.200 -0.181 0.000 2.110 331 E HA -0.253 nan 4.350 nan 0.000 0.193 331 E C 1.843 177.876 176.600 -0.946 0.000 0.988 331 E CA 2.663 58.739 56.400 -0.540 0.000 0.804 331 E CB 0.061 29.347 29.700 -0.690 0.000 0.745 331 E HN -0.471 7.842 8.360 -0.079 0.000 0.458 332 F N -4.786 114.986 119.950 -0.297 0.000 2.765 332 F HA -0.066 nan 4.527 nan 0.000 0.302 332 F C -0.520 174.578 175.800 -1.170 0.000 1.111 332 F CA 1.269 58.827 58.000 -0.737 0.000 1.359 332 F CB 0.712 39.165 39.000 -0.912 0.000 1.097 332 F HN -0.538 7.602 8.300 -0.266 0.000 0.577 333 F N -1.490 118.497 119.950 0.061 0.000 2.557 333 F HA 0.081 nan 4.527 nan 0.000 0.316 333 F C -1.547 174.300 175.800 0.078 0.000 1.141 333 F CA -1.452 56.621 58.000 0.122 0.000 0.922 333 F CB 3.055 42.148 39.000 0.154 0.000 1.194 333 F HN -0.890 7.214 8.300 -0.221 0.063 0.443 334 D N 4.311 124.840 120.400 0.215 0.000 2.411 334 D HA 0.122 nan 4.640 nan 0.000 0.225 334 D C -0.218 176.202 176.300 0.200 0.000 1.156 334 D CA -0.878 53.217 54.000 0.158 0.000 0.874 334 D CB 0.042 40.913 40.800 0.118 0.000 1.034 334 D HN 0.201 8.717 8.370 0.245 0.000 0.502 335 L N 1.662 123.002 121.223 0.195 0.000 2.611 335 L HA 0.044 nan 4.340 nan 0.000 0.229 335 L C 0.505 177.521 176.870 0.243 0.000 1.137 335 L CA -0.624 54.346 54.840 0.216 0.000 0.901 335 L CB -0.078 42.096 42.059 0.191 0.000 1.098 335 L HN -0.234 8.095 8.230 0.165 0.000 0.456 336 R N -0.007 120.605 120.500 0.188 0.000 2.582 336 R HA 0.142 nan 4.340 nan 0.000 0.271 336 R C -1.072 175.300 176.300 0.120 0.000 1.078 336 R CA -1.655 54.560 56.100 0.191 0.000 1.127 336 R CB -0.674 29.717 30.300 0.151 0.000 1.038 336 R HN -0.668 7.888 8.270 0.156 -0.192 0.500 337 P HA -0.264 nan 4.420 nan 0.000 0.215 337 P C 1.009 178.197 177.300 -0.186 0.000 1.163 337 P CA 3.064 66.087 63.100 -0.129 0.000 0.894 337 P CB 0.085 31.745 31.700 -0.067 0.000 0.791 338 Y N -5.210 115.078 120.300 -0.019 0.000 2.457 338 Y HA -0.181 nan 4.550 nan 0.000 0.292 338 Y C 2.330 178.242 175.900 0.019 0.000 1.125 338 Y CA 2.564 60.661 58.100 -0.006 0.000 1.254 338 Y CB -0.880 37.576 38.460 -0.006 0.000 1.012 338 Y HN -0.301 8.240 8.280 0.435 0.000 0.555 339 G N 0.394 109.270 108.800 0.127 0.000 2.414 339 G HA2 -0.362 nan 3.960 nan 0.000 0.215 339 G HA3 -0.362 nan 3.960 nan 0.000 0.215 339 G C 1.004 175.954 174.900 0.084 0.000 1.188 339 G CA 1.933 47.099 45.100 0.109 0.000 0.783 339 G HN -0.148 8.071 8.290 0.139 0.154 0.537 340 L N 1.993 123.252 121.223 0.059 0.000 2.021 340 L HA -0.365 nan 4.340 nan 0.000 0.215 340 L C 2.441 179.323 176.870 0.019 0.000 1.074 340 L CA 2.297 57.167 54.840 0.049 0.000 0.760 340 L CB -1.029 41.023 42.059 -0.012 0.000 0.889 340 L HN 0.051 8.315 8.230 0.057 0.000 0.433 341 I N -3.694 116.845 120.570 -0.051 0.000 2.493 341 I HA -0.564 nan 4.170 nan 0.000 0.254 341 I C 1.832 177.962 176.117 0.022 0.000 1.160 341 I CA 3.689 64.956 61.300 -0.055 0.000 1.445 341 I CB -0.412 37.469 38.000 -0.199 0.000 1.086 341 I HN -0.687 7.451 8.210 -0.102 0.011 0.433 342 Q N -0.517 119.312 119.800 0.047 0.000 2.008 342 Q HA -0.207 nan 4.340 nan 0.000 0.196 342 Q C 2.817 178.864 176.000 0.080 0.000 0.973 342 Q CA 2.580 58.427 55.803 0.074 0.000 0.826 342 Q CB -0.323 28.466 28.738 0.086 0.000 0.894 342 Q HN -0.495 7.658 8.270 0.042 0.142 0.439 343 M N 1.063 120.717 119.600 0.090 0.000 2.195 343 M HA -0.354 nan 4.480 nan 0.000 0.260 343 M C 1.058 177.378 176.300 0.033 0.000 1.066 343 M CA 3.618 58.979 55.300 0.102 0.000 1.089 343 M CB 0.295 32.997 32.600 0.170 0.000 1.377 343 M HN 0.133 8.479 8.290 0.095 0.000 0.411 344 L N -7.904 113.334 121.223 0.025 0.000 2.693 344 L HA 0.103 nan 4.340 nan 0.000 0.235 344 L C -0.696 176.233 176.870 0.098 0.000 1.127 344 L CA -0.849 53.997 54.840 0.011 0.000 0.914 344 L CB 0.201 42.297 42.059 0.063 0.000 1.193 344 L HN -0.366 7.878 8.230 0.053 0.018 0.502 345 D N -0.246 120.222 120.400 0.113 0.000 3.038 345 D HA -0.283 nan 4.640 nan 0.000 0.229 345 D C 0.028 176.479 176.300 0.251 0.000 1.182 345 D CA 1.273 55.373 54.000 0.168 0.000 0.852 345 D CB -0.935 39.967 40.800 0.171 0.000 0.932 345 D HN -0.501 7.807 8.370 0.091 0.117 0.406 346 L N -1.930 119.406 121.223 0.187 0.000 2.554 346 L HA 0.086 nan 4.340 nan 0.000 0.225 346 L C -0.043 176.928 176.870 0.170 0.000 1.104 346 L CA 0.185 55.181 54.840 0.260 0.000 0.866 346 L CB 0.628 42.834 42.059 0.244 0.000 1.047 346 L HN -0.551 7.752 8.230 0.121 0.000 0.468 347 L N -1.228 119.931 121.223 -0.106 0.000 2.422 347 L HA 0.011 nan 4.340 nan 0.000 0.256 347 L C -0.933 175.544 176.870 -0.655 0.000 1.202 347 L CA 0.040 54.748 54.840 -0.220 0.000 1.119 347 L CB -1.543 40.400 42.059 -0.193 0.000 1.383 347 L HN -0.325 7.832 8.230 -0.122 0.000 0.411 348 H N 1.497 120.660 119.070 0.155 0.000 3.037 348 H HA 0.254 nan 4.556 nan 0.000 0.355 348 H C -2.118 173.275 175.328 0.108 0.000 1.263 348 H CA -2.157 53.946 56.048 0.091 0.000 1.129 348 H CB 2.787 32.568 29.762 0.031 0.000 1.861 348 H HN 0.192 8.519 8.280 0.140 0.037 0.546 349 P HA 0.104 nan 4.420 nan 0.000 0.241 349 P C -1.306 176.019 177.300 0.043 0.000 1.760 349 P CA 0.790 63.976 63.100 0.143 0.000 1.081 349 P CB -1.088 30.685 31.700 0.123 0.000 1.975 350 I N -6.844 113.622 120.570 -0.174 0.000 4.018 350 I HA 0.206 nan 4.170 nan 0.000 0.337 350 I C 0.186 176.127 176.117 -0.293 0.000 1.327 350 I CA -0.166 60.978 61.300 -0.260 0.000 1.100 350 I CB 0.310 38.111 38.000 -0.332 0.000 1.025 350 I HN -0.449 7.537 8.210 -0.321 0.031 0.396 351 Y N -0.383 119.975 120.300 0.097 0.000 2.448 351 Y HA -0.162 nan 4.550 nan 0.000 0.289 351 Y C 1.858 177.771 175.900 0.022 0.000 1.114 351 Y CA 2.091 60.221 58.100 0.051 0.000 1.235 351 Y CB -0.120 38.370 38.460 0.050 0.000 1.045 351 Y HN -0.235 8.482 8.280 0.041 -0.412 0.554 352 K N 0.214 120.699 120.400 0.142 0.000 2.152 352 K HA -0.407 nan 4.320 nan 0.000 0.206 352 K C 2.202 178.844 176.600 0.071 0.000 1.048 352 K CA 3.529 59.876 56.287 0.100 0.000 0.933 352 K CB -0.447 32.110 32.500 0.095 0.000 0.721 352 K HN -0.029 8.674 8.250 0.147 -0.365 0.447 353 E N -1.117 119.142 120.200 0.098 0.000 2.153 353 E HA -0.245 nan 4.350 nan 0.000 0.194 353 E C 2.128 178.778 176.600 0.083 0.000 0.988 353 E CA 2.883 59.377 56.400 0.157 0.000 0.811 353 E CB -0.329 29.558 29.700 0.311 0.000 0.746 353 E HN 0.081 8.484 8.360 0.104 0.019 0.466 354 T N 0.585 115.069 114.554 -0.116 0.000 2.849 354 T HA -0.202 nan 4.350 nan 0.000 0.270 354 T C 1.538 175.946 174.700 -0.485 0.000 1.066 354 T CA 3.095 64.908 62.100 -0.479 0.000 1.130 354 T CB -0.426 68.121 68.868 -0.535 0.000 0.864 354 T HN -0.322 7.750 8.240 -0.082 0.119 0.481 355 A N -0.895 121.825 122.820 -0.167 0.000 2.119 355 A HA -0.095 nan 4.320 nan 0.000 0.216 355 A C -0.062 177.471 177.584 -0.086 0.000 1.152 355 A CA 2.019 54.026 52.037 -0.049 0.000 0.708 355 A CB -0.217 18.796 19.000 0.020 0.000 0.805 355 A HN -0.068 7.847 8.150 -0.076 0.189 0.460 356 A N -0.989 121.719 122.820 -0.186 0.000 3.334 356 A HA 0.188 nan 4.320 nan 0.000 0.201 356 A C 0.598 177.958 177.584 -0.373 0.000 2.125 356 A CA 0.463 52.248 52.037 -0.418 0.000 1.573 356 A CB 0.518 19.025 19.000 -0.821 0.000 1.197 356 A HN -0.745 7.289 8.150 -0.140 0.032 0.371 357 Y N -0.230 120.031 120.300 -0.064 0.000 3.127 357 Y HA -0.301 nan 4.550 nan 0.000 0.387 357 Y C -0.634 174.876 175.900 -0.649 0.000 1.029 357 Y CA 0.466 58.429 58.100 -0.228 0.000 1.905 357 Y CB -2.307 36.096 38.460 -0.095 0.000 2.007 357 Y HN 0.074 8.252 8.280 -0.170 0.000 0.435 358 G N -2.168 106.379 108.800 -0.422 0.000 3.225 358 G HA2 -0.323 nan 3.960 nan 0.000 0.686 358 G HA3 -0.323 nan 3.960 nan 0.000 0.686 358 G C -0.354 174.566 174.900 0.033 0.000 1.105 358 G CA -0.367 44.599 45.100 -0.225 0.000 0.831 358 G HN -0.214 7.894 8.290 -0.199 0.062 0.578 359 H N 4.682 123.672 119.070 -0.134 0.000 2.436 359 H HA 0.116 nan 4.556 nan 0.000 0.294 359 H C 0.481 175.873 175.328 0.107 0.000 1.048 359 H CA 3.197 59.111 56.048 -0.224 0.000 1.353 359 H CB 0.723 30.115 29.762 -0.616 0.000 1.414 359 H HN 0.068 8.449 8.280 0.167 0.000 0.536 360 F N -4.372 115.790 119.950 0.354 0.000 2.557 360 F HA 0.113 nan 4.527 nan 0.000 0.336 360 F C -0.052 175.932 175.800 0.306 0.000 1.058 360 F CA -2.058 56.162 58.000 0.365 0.000 0.988 360 F CB 1.831 40.992 39.000 0.269 0.000 1.275 360 F HN -1.010 7.395 8.300 0.209 0.020 0.488 361 G N -1.352 107.741 108.800 0.489 0.000 2.141 361 G HA2 -0.386 nan 3.960 nan 0.000 0.242 361 G HA3 -0.386 nan 3.960 nan 0.000 0.242 361 G C -1.173 173.847 174.900 0.200 0.000 0.982 361 G CA 0.510 45.795 45.100 0.308 0.000 0.662 361 G HN 0.239 9.315 8.290 0.513 -0.479 0.527 362 R N -1.148 119.458 120.500 0.177 0.000 2.659 362 R HA 0.212 nan 4.340 nan 0.000 0.418 362 R C -0.541 175.594 176.300 -0.275 0.000 1.076 362 R CA -1.686 54.412 56.100 -0.003 0.000 1.093 362 R CB 0.116 30.467 30.300 0.085 0.000 1.400 362 R HN -0.121 8.292 8.270 0.277 0.024 0.583 363 E N -2.706 117.392 120.200 -0.170 0.000 3.449 363 E HA -0.353 nan 4.350 nan 0.000 0.289 363 E C -0.129 176.330 176.600 -0.236 0.000 0.870 363 E CA 2.216 58.518 56.400 -0.163 0.000 0.946 363 E CB -1.786 27.884 29.700 -0.051 0.000 1.476 363 E HN 0.627 8.962 8.360 -0.040 0.000 0.466 364 H N -6.329 112.414 119.070 -0.545 0.000 2.885 364 H HA 0.246 nan 4.556 nan 0.000 0.254 364 H C -1.374 173.640 175.328 -0.524 0.000 1.185 364 H CA -1.383 54.385 56.048 -0.466 0.000 1.029 364 H CB 0.458 29.972 29.762 -0.412 0.000 1.743 364 H HN -0.075 7.376 8.280 -1.264 0.070 0.632 365 F N 0.873 120.316 119.950 -0.845 0.000 2.397 365 F HA 0.441 nan 4.527 nan 0.000 0.331 365 F C -0.575 174.630 175.800 -0.992 0.000 1.090 365 F CA -4.088 53.206 58.000 -1.176 0.000 1.065 365 F CB -0.288 37.605 39.000 -1.846 0.000 1.184 365 F HN -0.664 7.084 8.300 -0.805 0.069 0.499 366 P HA -0.254 nan 4.420 nan 0.000 0.217 366 P C -0.395 176.752 177.300 -0.255 0.000 1.148 366 P CA 2.434 65.345 63.100 -0.315 0.000 0.834 366 P CB -0.015 31.619 31.700 -0.111 0.000 0.783 367 W N -8.289 112.989 121.300 -0.037 0.000 3.047 367 W HA 0.060 nan 4.660 nan 0.000 0.250 367 W C -0.224 176.412 176.519 0.195 0.000 1.314 367 W CA 0.209 57.547 57.345 -0.013 0.000 1.540 367 W CB -1.484 27.955 29.460 -0.034 0.000 1.127 367 W HN -0.413 6.954 8.180 -1.306 0.030 0.679 368 E N -2.859 117.325 120.200 -0.027 0.000 2.447 368 E HA 0.133 nan 4.350 nan 0.000 0.195 368 E C -0.056 176.601 176.600 0.095 0.000 1.028 368 E CA 0.033 56.472 56.400 0.066 0.000 0.876 368 E CB 0.937 30.605 29.700 -0.054 0.000 0.885 368 E HN -0.434 7.556 8.360 -0.344 0.164 0.500 369 K N -0.157 120.322 120.400 0.131 0.000 2.218 369 K HA 0.161 nan 4.320 nan 0.000 0.276 369 K C -0.363 176.348 176.600 0.185 0.000 1.022 369 K CA 0.488 56.851 56.287 0.127 0.000 0.946 369 K CB 0.369 32.933 32.500 0.105 0.000 1.000 369 K HN -0.979 7.309 8.250 0.159 0.057 0.468 370 T N -2.071 112.534 114.554 0.085 0.000 3.264 370 T HA 0.318 nan 4.350 nan 0.000 0.257 370 T C 0.707 175.422 174.700 0.025 0.000 0.976 370 T CA -1.095 61.020 62.100 0.025 0.000 0.908 370 T CB -0.891 67.979 68.868 0.003 0.000 1.082 370 T HN 0.319 8.595 8.240 0.060 0.000 0.567 371 D N 2.379 122.830 120.400 0.085 0.000 2.218 371 D HA -0.303 nan 4.640 nan 0.000 0.204 371 D C 0.754 177.084 176.300 0.050 0.000 0.976 371 D CA 2.344 56.393 54.000 0.082 0.000 0.853 371 D CB -1.134 39.751 40.800 0.142 0.000 0.939 371 D HN 0.194 8.575 8.370 0.158 0.083 0.481 372 K N -1.312 119.104 120.400 0.026 0.000 2.458 372 K HA 0.027 nan 4.320 nan 0.000 0.194 372 K C 0.550 177.104 176.600 -0.077 0.000 1.024 372 K CA -0.673 55.607 56.287 -0.011 0.000 1.108 372 K CB -0.136 32.391 32.500 0.044 0.000 0.846 372 K HN -0.611 7.789 8.250 -0.006 -0.154 0.518 373 A N -0.045 122.739 122.820 -0.060 0.000 1.859 373 A HA -0.429 nan 4.320 nan 0.000 0.218 373 A C 1.714 179.236 177.584 -0.103 0.000 1.209 373 A CA 3.750 55.744 52.037 -0.073 0.000 0.639 373 A CB -0.785 18.187 19.000 -0.046 0.000 0.835 373 A HN 0.033 7.979 8.150 -0.035 0.183 0.450 374 Q N -1.636 118.110 119.800 -0.089 0.000 2.016 374 Q HA -0.242 nan 4.340 nan 0.000 0.200 374 Q C 2.215 178.123 176.000 -0.154 0.000 0.978 374 Q CA 2.472 58.218 55.803 -0.095 0.000 0.833 374 Q CB -0.760 27.941 28.738 -0.061 0.000 0.895 374 Q HN 0.117 8.347 8.270 -0.066 0.000 0.427 375 L N -1.466 119.641 121.223 -0.193 0.000 2.081 375 L HA -0.404 nan 4.340 nan 0.000 0.212 375 L C 2.511 179.040 176.870 -0.569 0.000 1.080 375 L CA 2.671 57.325 54.840 -0.310 0.000 0.754 375 L CB -0.575 41.292 42.059 -0.320 0.000 0.893 375 L HN -0.157 7.984 8.230 -0.148 0.000 0.433 376 L N -2.819 118.059 121.223 -0.576 0.000 2.056 376 L HA -0.370 nan 4.340 nan 0.000 0.207 376 L C 2.119 178.824 176.870 -0.275 0.000 1.078 376 L CA 3.326 57.846 54.840 -0.532 0.000 0.749 376 L CB -0.630 41.257 42.059 -0.287 0.000 0.901 376 L HN -0.284 7.686 8.230 -0.424 0.005 0.433 377 R N -0.767 119.621 120.500 -0.186 0.000 2.082 377 R HA -0.319 nan 4.340 nan 0.000 0.234 377 R C 2.204 178.444 176.300 -0.100 0.000 1.136 377 R CA 2.817 58.849 56.100 -0.113 0.000 0.935 377 R CB -0.475 29.774 30.300 -0.086 0.000 0.842 377 R HN -0.189 7.883 8.270 -0.189 0.085 0.430 378 D N -2.840 117.494 120.400 -0.109 0.000 2.336 378 D HA -0.012 nan 4.640 nan 0.000 0.228 378 D C 0.189 176.455 176.300 -0.057 0.000 1.120 378 D CA 0.991 54.950 54.000 -0.069 0.000 0.839 378 D CB -0.883 39.889 40.800 -0.048 0.000 0.932 378 D HN -0.143 8.147 8.370 -0.134 0.000 0.509 379 A N -1.903 120.865 122.820 -0.087 0.000 2.288 379 A HA 0.092 nan 4.320 nan 0.000 0.216 379 A C -0.394 177.194 177.584 0.006 0.000 1.199 379 A CA -0.016 52.018 52.037 -0.004 0.000 0.891 379 A CB 0.823 19.869 19.000 0.076 0.000 0.923 379 A HN -0.259 7.645 8.150 -0.171 0.143 0.500 380 A N 0.339 123.140 122.820 -0.032 0.000 3.056 380 A HA 0.063 nan 4.320 nan 0.000 0.274 380 A C 0.047 177.627 177.584 -0.008 0.000 1.661 380 A CA -0.797 51.233 52.037 -0.012 0.000 1.363 380 A CB -1.720 17.262 19.000 -0.030 0.000 1.139 380 A HN -0.515 7.453 8.150 -0.068 0.141 0.598 381 G N 2.132 110.935 108.800 0.005 0.000 2.614 381 G HA2 -0.338 nan 3.960 nan 0.000 0.303 381 G HA3 -0.338 nan 3.960 nan 0.000 0.303 381 G C -1.437 173.460 174.900 -0.005 0.000 1.270 381 G CA 0.662 45.764 45.100 0.003 0.000 0.988 381 G HN 0.025 8.307 8.290 0.017 0.018 0.551 382 L N 1.867 123.085 121.223 -0.008 0.000 2.438 382 L HA 0.250 nan 4.340 nan 0.000 0.270 382 L C -1.746 175.115 176.870 -0.015 0.000 0.972 382 L CA -0.699 54.133 54.840 -0.014 0.000 0.831 382 L CB 1.647 43.702 42.059 -0.008 0.000 1.273 382 L HN 0.087 8.313 8.230 -0.006 0.000 0.405 383 K N 0.000 120.387 120.400 -0.021 0.000 2.780 383 K HA 0.000 nan 4.320 nan 0.000 0.191 383 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 383 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 383 K HN 0.000 8.234 8.250 -0.027 0.000 0.543