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 1rg9_1_D DATA FIRST_RESID 1 DATA SEQUENCE AKHLFTSESV SEGHPDKIAD QISDAVLDAI LEQDPKARVA CETYVKTGMV DATA SEQUENCE LVGGEITTSA WVDIEEITRN TVREIGYVHS DMGFDANSCA VLSAIGKQSP DATA SEQUENCE DINQGVDRAD 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 0.000 177.669 177.584 0.142 0.000 1.274 1 A CA 0.000 52.089 52.037 0.087 0.000 0.836 1 A CB 0.000 19.035 19.000 0.058 0.000 0.831 2 K N 1.798 122.269 120.400 0.119 0.000 2.143 2 K HA 0.555 4.875 4.320 0.000 0.000 0.272 2 K C -0.882 175.837 176.600 0.198 0.000 1.001 2 K CA -0.214 56.143 56.287 0.117 0.000 0.915 2 K CB 0.979 33.515 32.500 0.060 0.000 1.047 2 K HN 0.837 nan 8.250 nan 0.000 0.458 3 H N 0.673 119.793 119.070 0.083 0.000 3.005 3 H HA 0.252 4.809 4.556 0.000 0.000 0.311 3 H C -1.799 173.615 175.328 0.143 0.000 1.366 3 H CA -0.847 55.250 56.048 0.083 0.000 1.210 3 H CB 0.578 30.372 29.762 0.052 0.000 1.894 3 H HN 0.368 nan 8.280 nan 0.000 0.520 4 L N 2.300 123.611 121.223 0.147 0.000 2.322 4 L HA 0.476 4.817 4.340 0.000 0.000 0.281 4 L C -1.012 176.018 176.870 0.266 0.000 1.014 4 L CA -0.875 54.047 54.840 0.136 0.000 0.815 4 L CB 1.584 43.696 42.059 0.089 0.000 1.247 4 L HN 0.454 nan 8.230 nan 0.000 0.421 5 F N 1.702 121.739 119.950 0.146 0.000 2.529 5 F HA 0.547 5.074 4.527 0.000 0.000 0.320 5 F C -0.340 175.559 175.800 0.166 0.000 1.118 5 F CA -0.188 57.890 58.000 0.130 0.000 0.915 5 F CB 1.948 40.975 39.000 0.044 0.000 1.161 5 F HN 0.312 nan 8.300 nan 0.000 0.445 6 T N 3.750 118.025 114.554 -0.465 0.000 2.856 6 T HA 0.644 4.994 4.350 0.000 0.000 0.283 6 T C -0.763 173.750 174.700 -0.312 0.000 1.008 6 T CA -0.685 61.292 62.100 -0.205 0.000 0.997 6 T CB 1.748 70.527 68.868 -0.148 0.000 0.992 6 T HN 0.537 nan 8.240 nan 0.000 0.454 7 S N 1.099 116.813 115.700 0.023 0.000 2.704 7 S HA 0.780 5.250 4.470 0.000 0.000 0.296 7 S C -1.166 173.473 174.600 0.064 0.000 1.138 7 S CA -1.014 57.225 58.200 0.065 0.000 0.875 7 S CB 1.859 65.200 63.200 0.234 0.000 1.151 7 S HN 0.911 nan 8.310 nan 0.000 0.500 8 E N -0.642 119.579 120.200 0.035 0.000 2.430 8 E HA 0.784 5.134 4.350 0.000 0.000 0.279 8 E C -1.267 175.327 176.600 -0.009 0.000 1.003 8 E CA -0.821 55.595 56.400 0.026 0.000 0.801 8 E CB 1.711 31.412 29.700 0.000 0.000 1.313 8 E HN 0.335 nan 8.360 nan 0.000 0.459 9 S N -0.179 115.534 115.700 0.021 0.000 2.638 9 S HA 0.720 5.190 4.470 0.000 0.000 0.274 9 S C -1.561 173.075 174.600 0.059 0.000 1.157 9 S CA -0.303 57.917 58.200 0.034 0.000 0.826 9 S CB 1.769 65.012 63.200 0.071 0.000 1.139 9 S HN 0.976 nan 8.310 nan 0.000 0.474 10 V N 0.787 120.727 119.914 0.043 0.000 2.876 10 V HA 0.893 5.013 4.120 0.000 0.000 0.312 10 V C 0.231 176.343 176.094 0.029 0.000 1.085 10 V CA -0.702 61.597 62.300 -0.001 0.000 0.945 10 V CB 1.185 32.856 31.823 -0.255 0.000 1.017 10 V HN 1.016 nan 8.190 nan 0.000 0.428 11 S N 1.634 117.403 115.700 0.115 0.000 2.596 11 S HA 0.136 4.606 4.470 0.000 0.000 0.260 11 S C 0.951 175.535 174.600 -0.026 0.000 1.336 11 S CA 0.504 58.780 58.200 0.126 0.000 0.993 11 S CB 0.554 63.862 63.200 0.179 0.000 0.923 11 S HN 1.154 nan 8.310 nan 0.000 0.567 12 E N 0.402 120.575 120.200 -0.045 0.000 2.472 12 E HA 0.019 4.370 4.350 0.000 0.000 0.200 12 E C 1.359 177.990 176.600 0.051 0.000 1.046 12 E CA 0.784 57.141 56.400 -0.072 0.000 0.871 12 E CB -0.732 29.004 29.700 0.060 0.000 0.806 12 E HN 0.791 nan 8.360 nan 0.000 0.533 13 G N 0.763 109.621 108.800 0.097 0.000 3.042 13 G HA2 -0.119 3.841 3.960 0.000 0.000 0.212 13 G HA3 -0.119 3.841 3.960 0.000 0.000 0.212 13 G C 0.222 175.246 174.900 0.206 0.000 1.166 13 G CA -0.353 44.834 45.100 0.144 0.000 0.767 13 G HN 0.278 nan 8.290 nan 0.000 0.546 14 H N 1.305 120.417 119.070 0.070 0.000 2.722 14 H HA 0.150 4.706 4.556 0.000 0.000 0.328 14 H C -1.482 173.843 175.328 -0.005 0.000 1.067 14 H CA -1.524 54.557 56.048 0.055 0.000 1.447 14 H CB 2.057 31.840 29.762 0.035 0.000 1.469 14 H HN -0.092 nan 8.280 nan 0.000 0.544 15 P HA -0.242 nan 4.420 nan 0.000 0.218 15 P C 1.117 178.358 177.300 -0.098 0.000 1.165 15 P CA 1.619 64.544 63.100 -0.293 0.000 0.922 15 P CB 0.371 31.831 31.700 -0.401 0.000 0.794 16 D N -1.021 119.435 120.400 0.094 0.000 2.104 16 D HA -0.170 4.470 4.640 0.000 0.000 0.194 16 D C 1.909 178.270 176.300 0.102 0.000 0.994 16 D CA 1.251 55.335 54.000 0.140 0.000 0.830 16 D CB -0.497 40.442 40.800 0.231 0.000 0.959 16 D HN 0.033 nan 8.370 nan 0.000 0.452 17 K N 0.672 121.170 120.400 0.163 0.000 2.097 17 K HA -0.027 4.293 4.320 0.000 0.000 0.206 17 K C 2.291 178.906 176.600 0.026 0.000 1.049 17 K CA 0.266 56.584 56.287 0.052 0.000 0.933 17 K CB -0.693 31.814 32.500 0.011 0.000 0.717 17 K HN 0.289 nan 8.250 nan 0.000 0.442 18 I N 0.569 121.149 120.570 0.015 0.000 2.163 18 I HA -0.343 3.828 4.170 0.000 0.000 0.243 18 I C 2.241 178.349 176.117 -0.015 0.000 1.085 18 I CA 1.333 62.622 61.300 -0.019 0.000 1.347 18 I CB -0.369 37.566 38.000 -0.108 0.000 1.044 18 I HN 0.072 nan 8.210 nan 0.000 0.408 19 A N 0.696 123.502 122.820 -0.023 0.000 1.841 19 A HA -0.294 4.026 4.320 0.000 0.000 0.216 19 A C 2.016 179.615 177.584 0.024 0.000 1.199 19 A CA 2.330 54.364 52.037 -0.005 0.000 0.621 19 A CB -0.888 18.103 19.000 -0.015 0.000 0.835 19 A HN 0.346 nan 8.150 nan 0.000 0.445 20 D N -0.342 120.077 120.400 0.031 0.000 2.133 20 D HA -0.203 4.437 4.640 0.000 0.000 0.192 20 D C 2.277 178.614 176.300 0.062 0.000 1.001 20 D CA 1.787 55.820 54.000 0.054 0.000 0.844 20 D CB -0.468 40.371 40.800 0.066 0.000 0.944 20 D HN 0.637 nan 8.370 nan 0.000 0.447 21 Q N 0.003 119.833 119.800 0.049 0.000 2.030 21 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 21 Q C 2.625 178.663 176.000 0.063 0.000 0.986 21 Q CA 0.876 56.713 55.803 0.057 0.000 0.843 21 Q CB -0.178 28.588 28.738 0.047 0.000 0.904 21 Q HN 0.413 nan 8.270 nan 0.000 0.420 22 I N 0.817 121.419 120.570 0.054 0.000 2.099 22 I HA -0.284 3.886 4.170 0.000 0.000 0.239 22 I C 2.489 178.641 176.117 0.059 0.000 1.066 22 I CA 1.088 62.423 61.300 0.057 0.000 1.324 22 I CB -0.614 37.416 38.000 0.051 0.000 1.037 22 I HN 0.146 nan 8.210 nan 0.000 0.401 23 S N 0.617 116.349 115.700 0.053 0.000 2.369 23 S HA -0.254 4.217 4.470 0.000 0.000 0.225 23 S C 1.596 176.230 174.600 0.057 0.000 1.043 23 S CA 1.949 60.179 58.200 0.049 0.000 1.074 23 S CB -0.373 62.853 63.200 0.044 0.000 0.962 23 S HN 0.426 nan 8.310 nan 0.000 0.433 24 D N 0.749 121.196 120.400 0.078 0.000 2.312 24 D HA 0.133 4.773 4.640 0.000 0.000 0.211 24 D C 1.868 178.235 176.300 0.112 0.000 0.964 24 D CA 0.760 54.825 54.000 0.108 0.000 0.877 24 D CB -0.267 40.624 40.800 0.152 0.000 0.924 24 D HN 0.379 nan 8.370 nan 0.000 0.515 25 A N 0.108 122.982 122.820 0.090 0.000 1.929 25 A HA -0.082 4.238 4.320 0.000 0.000 0.216 25 A C 2.433 180.062 177.584 0.076 0.000 1.176 25 A CA 0.756 52.844 52.037 0.085 0.000 0.628 25 A CB -0.495 18.551 19.000 0.076 0.000 0.816 25 A HN 0.133 nan 8.150 nan 0.000 0.444 26 V N -0.104 119.849 119.914 0.065 0.000 2.358 26 V HA -0.216 3.904 4.120 0.000 0.000 0.246 26 V C 2.520 178.644 176.094 0.049 0.000 1.047 26 V CA 1.915 64.246 62.300 0.052 0.000 1.035 26 V CB -0.704 31.143 31.823 0.040 0.000 0.658 26 V HN 0.650 nan 8.190 nan 0.000 0.452 27 L N 0.250 121.505 121.223 0.053 0.000 1.989 27 L HA -0.213 4.128 4.340 0.000 0.000 0.211 27 L C 2.123 179.044 176.870 0.086 0.000 1.071 27 L CA 2.329 57.200 54.840 0.052 0.000 0.749 27 L CB -0.858 41.228 42.059 0.044 0.000 0.890 27 L HN 0.274 nan 8.230 nan 0.000 0.431 28 D N 0.123 120.596 120.400 0.123 0.000 2.103 28 D HA -0.242 4.398 4.640 0.000 0.000 0.190 28 D C 2.228 178.578 176.300 0.083 0.000 0.997 28 D CA 1.880 55.955 54.000 0.126 0.000 0.833 28 D CB -0.473 40.399 40.800 0.120 0.000 0.961 28 D HN 0.547 nan 8.370 nan 0.000 0.447 29 A N 0.688 123.550 122.820 0.070 0.000 1.873 29 A HA -0.220 4.100 4.320 0.000 0.000 0.218 29 A C 2.488 180.099 177.584 0.046 0.000 1.193 29 A CA 1.512 53.584 52.037 0.058 0.000 0.629 29 A CB -0.918 18.116 19.000 0.058 0.000 0.826 29 A HN 0.273 nan 8.150 nan 0.000 0.447 30 I N -0.540 120.051 120.570 0.035 0.000 2.127 30 I HA -0.279 3.891 4.170 0.000 0.000 0.241 30 I C 2.491 178.615 176.117 0.012 0.000 1.075 30 I CA 1.371 62.677 61.300 0.011 0.000 1.334 30 I CB -0.406 37.589 38.000 -0.009 0.000 1.040 30 I HN 0.317 nan 8.210 nan 0.000 0.405 31 L N 0.238 121.478 121.223 0.028 0.000 2.042 31 L HA -0.258 4.082 4.340 0.000 0.000 0.210 31 L C 2.668 179.544 176.870 0.009 0.000 1.076 31 L CA 1.359 56.213 54.840 0.023 0.000 0.749 31 L CB -0.662 41.438 42.059 0.068 0.000 0.893 31 L HN 0.345 nan 8.230 nan 0.000 0.432 32 E N -0.086 120.131 120.200 0.029 0.000 2.130 32 E HA -0.310 4.040 4.350 0.000 0.000 0.196 32 E C 2.112 178.723 176.600 0.018 0.000 0.998 32 E CA 1.707 58.123 56.400 0.027 0.000 0.806 32 E CB 0.060 29.786 29.700 0.043 0.000 0.738 32 E HN 0.549 nan 8.360 nan 0.000 0.459 33 Q N -0.427 119.385 119.800 0.021 0.000 2.250 33 Q HA -0.075 4.265 4.340 0.000 0.000 0.200 33 Q C -0.290 175.714 176.000 0.006 0.000 0.941 33 Q CA 0.750 56.567 55.803 0.024 0.000 0.872 33 Q CB 0.565 29.325 28.738 0.038 0.000 0.965 33 Q HN -0.020 nan 8.270 nan 0.000 0.480 34 D N -1.346 119.049 120.400 -0.010 0.000 2.478 34 D HA 0.159 4.800 4.640 0.000 0.000 0.240 34 D C -2.402 173.880 176.300 -0.030 0.000 1.364 34 D CA -1.899 52.088 54.000 -0.021 0.000 0.987 34 D CB 1.691 42.474 40.800 -0.029 0.000 1.328 34 D HN -0.196 nan 8.370 nan 0.000 0.584 35 P HA -0.027 nan 4.420 nan 0.000 0.219 35 P C 0.762 178.040 177.300 -0.036 0.000 1.150 35 P CA 0.797 63.858 63.100 -0.065 0.000 0.814 35 P CB 0.287 31.913 31.700 -0.123 0.000 0.787 36 K N -0.496 119.890 120.400 -0.024 0.000 2.504 36 K HA 0.276 4.596 4.320 0.000 0.000 0.199 36 K C 0.462 177.055 176.600 -0.012 0.000 1.028 36 K CA -0.406 55.877 56.287 -0.006 0.000 1.164 36 K CB -0.150 32.358 32.500 0.013 0.000 0.877 36 K HN 0.066 nan 8.250 nan 0.000 0.508 37 A N 1.084 123.888 122.820 -0.026 0.000 2.406 37 A HA 0.242 4.562 4.320 0.000 0.000 0.243 37 A C -0.206 177.355 177.584 -0.039 0.000 1.082 37 A CA -0.008 52.006 52.037 -0.038 0.000 0.786 37 A CB 0.334 19.307 19.000 -0.046 0.000 1.029 37 A HN 0.204 nan 8.150 nan 0.000 0.495 38 R N 0.383 120.856 120.500 -0.045 0.000 2.275 38 R HA 0.505 4.845 4.340 0.000 0.000 0.326 38 R C -1.384 174.883 176.300 -0.055 0.000 0.973 38 R CA -0.190 55.882 56.100 -0.047 0.000 0.854 38 R CB 1.274 31.552 30.300 -0.036 0.000 1.156 38 R HN 0.370 nan 8.270 nan 0.000 0.487 39 V N 2.116 121.993 119.914 -0.062 0.000 2.378 39 V HA 0.708 4.828 4.120 0.000 0.000 0.288 39 V C -0.292 175.764 176.094 -0.063 0.000 1.016 39 V CA -0.877 61.388 62.300 -0.058 0.000 0.840 39 V CB 1.781 33.574 31.823 -0.051 0.000 0.994 39 V HN 0.760 nan 8.190 nan 0.000 0.431 40 A N 4.034 126.823 122.820 -0.050 0.000 2.709 40 A HA 0.534 4.854 4.320 0.000 0.000 0.332 40 A C -0.397 177.169 177.584 -0.030 0.000 1.241 40 A CA -0.307 51.702 52.037 -0.046 0.000 0.782 40 A CB 0.588 19.561 19.000 -0.044 0.000 1.109 40 A HN 0.862 nan 8.150 nan 0.000 0.472 41 C N 3.201 122.487 119.300 -0.023 0.000 2.264 41 C HA 0.683 5.143 4.460 0.000 0.000 0.324 41 C C -0.584 174.410 174.990 0.006 0.000 1.267 41 C CA -0.449 58.565 59.018 -0.006 0.000 1.618 41 C CB 0.129 27.868 27.740 -0.000 0.000 2.278 41 C HN 0.734 nan 8.230 nan 0.000 0.499 42 E N 4.257 124.466 120.200 0.014 0.000 2.158 42 E HA 0.402 4.752 4.350 0.000 0.000 0.271 42 E C -0.460 176.172 176.600 0.054 0.000 0.911 42 E CA -0.116 56.302 56.400 0.030 0.000 0.767 42 E CB 1.990 31.706 29.700 0.027 0.000 1.120 42 E HN 0.713 nan 8.360 nan 0.000 0.405 43 T N 2.235 116.828 114.554 0.065 0.000 2.829 43 T HA 0.368 4.718 4.350 0.000 0.000 0.280 43 T C -0.946 173.833 174.700 0.132 0.000 0.999 43 T CA -0.528 61.626 62.100 0.089 0.000 0.983 43 T CB 0.817 69.722 68.868 0.061 0.000 0.968 43 T HN 0.333 nan 8.240 nan 0.000 0.446 44 Y N 2.427 122.731 120.300 0.007 0.000 2.350 44 Y HA 0.599 5.149 4.550 0.001 0.000 0.338 44 Y C -1.172 174.733 175.900 0.009 0.000 0.961 44 Y CA -0.777 57.325 58.100 0.003 0.000 1.100 44 Y CB 1.098 39.562 38.460 0.006 0.000 1.179 44 Y HN 0.434 nan 8.280 nan 0.000 0.454 45 V N 6.593 126.407 119.914 -0.167 0.000 2.531 45 V HA 0.589 4.709 4.120 0.000 0.000 0.301 45 V C -0.479 175.512 176.094 -0.172 0.000 1.034 45 V CA -0.980 61.256 62.300 -0.106 0.000 0.865 45 V CB 1.497 33.206 31.823 -0.190 0.000 0.995 45 V HN 0.704 nan 8.190 nan 0.000 0.424 46 K N 1.147 121.568 120.400 0.036 0.000 2.430 46 K HA 0.439 4.759 4.320 0.000 0.000 0.268 46 K C 1.395 178.130 176.600 0.225 0.000 1.043 46 K CA 0.174 56.495 56.287 0.056 0.000 0.899 46 K CB 2.173 34.727 32.500 0.090 0.000 1.472 46 K HN 0.810 nan 8.250 nan 0.000 0.451 47 T N -1.595 113.047 114.554 0.146 0.000 2.582 47 T HA -0.284 4.066 4.350 0.000 0.000 0.246 47 T C 1.345 176.118 174.700 0.122 0.000 1.236 47 T CA 2.300 64.491 62.100 0.151 0.000 1.125 47 T CB -0.617 68.292 68.868 0.068 0.000 0.837 47 T HN 0.748 nan 8.240 nan 0.000 0.458 48 G N 1.482 110.297 108.800 0.026 0.000 3.695 48 G HA2 0.574 4.534 3.960 0.000 0.000 0.277 48 G HA3 0.574 4.534 3.960 0.000 0.000 0.277 48 G C 0.258 175.049 174.900 -0.181 0.000 1.001 48 G CA 0.076 45.054 45.100 -0.204 0.000 0.837 48 G HN 0.866 nan 8.290 nan 0.000 0.492 49 M N -1.190 118.453 119.600 0.072 0.000 2.719 49 M HA 0.862 5.342 4.480 0.000 0.000 0.291 49 M C -2.070 174.417 176.300 0.313 0.000 1.264 49 M CA -0.961 54.419 55.300 0.135 0.000 0.811 49 M CB 2.619 35.285 32.600 0.110 0.000 1.756 49 M HN -0.212 nan 8.290 nan 0.000 0.464 50 V N 1.927 121.976 119.914 0.225 0.000 2.655 50 V HA 0.435 4.555 4.120 0.000 0.000 0.301 50 V C -1.210 174.975 176.094 0.151 0.000 1.082 50 V CA -0.576 61.849 62.300 0.209 0.000 0.899 50 V CB 2.013 33.965 31.823 0.215 0.000 1.014 50 V HN 0.790 nan 8.190 nan 0.000 0.429 51 L N 5.856 127.177 121.223 0.164 0.000 2.276 51 L HA 0.629 4.969 4.340 0.000 0.000 0.286 51 L C -0.905 176.026 176.870 0.103 0.000 1.024 51 L CA -0.514 54.400 54.840 0.123 0.000 0.826 51 L CB 1.635 43.769 42.059 0.125 0.000 1.211 51 L HN 0.484 nan 8.230 nan 0.000 0.422 52 V N 4.681 124.638 119.914 0.071 0.000 2.328 52 V HA 0.743 4.863 4.120 0.000 0.000 0.278 52 V C 0.577 176.693 176.094 0.036 0.000 1.021 52 V CA -0.315 62.019 62.300 0.056 0.000 0.838 52 V CB 0.887 32.741 31.823 0.052 0.000 0.999 52 V HN 0.892 nan 8.190 nan 0.000 0.447 53 G N 2.190 111.008 108.800 0.030 0.000 2.975 53 G HA2 0.917 4.877 3.960 0.000 0.000 0.291 53 G HA3 0.917 4.877 3.960 0.000 0.000 0.291 53 G C -0.135 174.768 174.900 0.005 0.000 1.334 53 G CA 0.019 45.126 45.100 0.012 0.000 0.843 53 G HN 1.389 nan 8.290 nan 0.000 0.548 54 G N -0.913 107.884 108.800 -0.005 0.000 2.378 54 G HA2 0.384 4.344 3.960 0.000 0.000 0.198 54 G HA3 0.384 4.344 3.960 0.000 0.000 0.198 54 G C -1.055 173.834 174.900 -0.018 0.000 1.223 54 G CA 0.126 45.219 45.100 -0.011 0.000 1.088 54 G HN 1.298 nan 8.290 nan 0.000 0.530 55 E N 0.002 120.188 120.200 -0.024 0.000 2.199 55 E HA 0.711 5.061 4.350 0.000 0.000 0.265 55 E C -0.969 175.608 176.600 -0.038 0.000 0.882 55 E CA -0.723 55.659 56.400 -0.030 0.000 0.759 55 E CB 2.251 31.933 29.700 -0.030 0.000 1.148 55 E HN 0.702 nan 8.360 nan 0.000 0.412 56 I N 1.627 122.170 120.570 -0.046 0.000 2.499 56 I HA 0.245 4.415 4.170 0.000 0.000 0.288 56 I C -0.764 175.308 176.117 -0.076 0.000 1.048 56 I CA -0.554 60.710 61.300 -0.060 0.000 1.062 56 I CB 2.475 40.436 38.000 -0.064 0.000 1.238 56 I HN 0.367 nan 8.210 nan 0.000 0.426 57 T N 3.607 118.115 114.554 -0.076 0.000 2.991 57 T HA 0.402 4.752 4.350 0.000 0.000 0.347 57 T C -0.395 174.249 174.700 -0.095 0.000 1.122 57 T CA -0.363 61.687 62.100 -0.084 0.000 1.062 57 T CB 1.017 69.849 68.868 -0.059 0.000 1.043 57 T HN 0.667 nan 8.240 nan 0.000 0.491 58 T N 0.207 114.677 114.554 -0.139 0.000 2.864 58 T HA 0.502 4.852 4.350 0.000 0.000 0.299 58 T C 0.956 175.527 174.700 -0.214 0.000 1.166 58 T CA -0.292 61.720 62.100 -0.146 0.000 1.007 58 T CB 1.514 70.298 68.868 -0.141 0.000 1.219 58 T HN 0.313 nan 8.240 nan 0.000 0.506 59 S N 1.026 116.623 115.700 -0.171 0.000 2.556 59 S HA 0.512 4.983 4.470 0.000 0.000 0.216 59 S C 0.975 175.426 174.600 -0.248 0.000 0.970 59 S CA 0.114 58.206 58.200 -0.179 0.000 0.912 59 S CB -0.182 62.986 63.200 -0.055 0.000 0.790 59 S HN 0.987 nan 8.310 nan 0.000 0.504 60 A N 0.915 123.593 122.820 -0.237 0.000 2.346 60 A HA 0.554 4.875 4.320 0.000 0.000 0.252 60 A C -0.809 176.563 177.584 -0.353 0.000 1.089 60 A CA -0.447 51.494 52.037 -0.159 0.000 0.797 60 A CB 0.044 18.998 19.000 -0.076 0.000 1.047 60 A HN 0.671 nan 8.150 nan 0.000 0.494 61 W N 0.818 122.126 121.300 0.013 0.000 2.499 61 W HA 0.496 5.155 4.660 -0.001 0.000 0.320 61 W C -0.329 176.200 176.519 0.017 0.000 1.010 61 W CA -0.502 56.851 57.345 0.014 0.000 1.267 61 W CB 1.990 31.457 29.460 0.012 0.000 1.316 61 W HN 0.717 nan 8.180 nan 0.000 0.431 62 V N -0.321 119.713 119.914 0.200 0.000 3.046 62 V HA 0.634 4.754 4.120 0.000 0.000 0.316 62 V C -1.086 175.091 176.094 0.138 0.000 1.104 62 V CA -0.913 61.470 62.300 0.138 0.000 1.006 62 V CB 2.288 34.154 31.823 0.072 0.000 1.058 62 V HN 0.340 nan 8.190 nan 0.000 0.440 63 D N 1.668 122.131 120.400 0.105 0.000 2.460 63 D HA 0.391 5.031 4.640 0.000 0.000 0.232 63 D C 1.048 177.392 176.300 0.073 0.000 1.079 63 D CA -0.560 53.495 54.000 0.091 0.000 0.864 63 D CB 1.175 42.022 40.800 0.078 0.000 1.048 63 D HN 0.414 nan 8.370 nan 0.000 0.523 64 I N 2.964 123.576 120.570 0.070 0.000 2.179 64 I HA -0.207 3.963 4.170 0.000 0.000 0.242 64 I C 2.124 178.279 176.117 0.062 0.000 1.088 64 I CA 1.057 62.394 61.300 0.061 0.000 1.357 64 I CB -1.020 37.013 38.000 0.055 0.000 1.051 64 I HN 0.595 nan 8.210 nan 0.000 0.409 65 E N 1.422 121.657 120.200 0.059 0.000 2.058 65 E HA -0.281 4.069 4.350 0.000 0.000 0.194 65 E C 2.049 178.684 176.600 0.059 0.000 0.997 65 E CA 1.787 58.221 56.400 0.057 0.000 0.801 65 E CB -0.043 29.686 29.700 0.047 0.000 0.746 65 E HN 0.296 nan 8.360 nan 0.000 0.450 66 E N 0.502 120.736 120.200 0.056 0.000 2.051 66 E HA -0.127 4.223 4.350 0.000 0.000 0.192 66 E C 2.030 178.666 176.600 0.061 0.000 0.991 66 E CA 1.271 57.704 56.400 0.055 0.000 0.799 66 E CB -0.240 29.491 29.700 0.052 0.000 0.748 66 E HN 0.416 nan 8.360 nan 0.000 0.449 67 I N 0.215 120.823 120.570 0.063 0.000 2.226 67 I HA -0.301 3.869 4.170 0.000 0.000 0.245 67 I C 2.076 178.236 176.117 0.071 0.000 1.100 67 I CA 1.409 62.748 61.300 0.065 0.000 1.374 67 I CB -0.293 37.745 38.000 0.064 0.000 1.057 67 I HN 0.136 nan 8.210 nan 0.000 0.413 68 T N 0.376 114.975 114.554 0.074 0.000 2.588 68 T HA -0.143 4.207 4.350 0.000 0.000 0.261 68 T C 2.013 176.773 174.700 0.099 0.000 1.069 68 T CA 1.045 63.197 62.100 0.086 0.000 1.172 68 T CB -0.304 68.618 68.868 0.089 0.000 0.863 68 T HN 0.232 nan 8.240 nan 0.000 0.408 69 R N 1.340 121.896 120.500 0.094 0.000 2.133 69 R HA -0.150 4.190 4.340 0.000 0.000 0.245 69 R C 2.317 178.675 176.300 0.096 0.000 1.137 69 R CA 1.697 57.855 56.100 0.097 0.000 0.947 69 R CB -0.765 29.578 30.300 0.072 0.000 0.865 69 R HN 0.387 nan 8.270 nan 0.000 0.437 70 N N -0.122 118.626 118.700 0.079 0.000 2.120 70 N HA -0.102 4.638 4.740 0.000 0.000 0.188 70 N C 1.796 177.354 175.510 0.080 0.000 1.024 70 N CA 1.657 54.751 53.050 0.073 0.000 0.852 70 N CB -0.643 37.881 38.487 0.062 0.000 1.003 70 N HN 0.206 nan 8.380 nan 0.000 0.424 71 T N 0.774 115.378 114.554 0.083 0.000 2.708 71 T HA -0.048 4.303 4.350 0.000 0.000 0.266 71 T C 2.135 176.893 174.700 0.097 0.000 1.037 71 T CA 0.766 62.916 62.100 0.084 0.000 1.146 71 T CB -0.348 68.567 68.868 0.079 0.000 0.865 71 T HN -0.037 nan 8.240 nan 0.000 0.435 72 V N 1.134 121.120 119.914 0.120 0.000 2.270 72 V HA -0.154 3.966 4.120 0.000 0.000 0.245 72 V C 2.668 178.862 176.094 0.166 0.000 1.043 72 V CA 1.763 64.158 62.300 0.158 0.000 1.014 72 V CB -0.532 31.428 31.823 0.227 0.000 0.645 72 V HN 0.351 nan 8.190 nan 0.000 0.447 73 R N -0.128 120.459 120.500 0.147 0.000 2.136 73 R HA -0.307 4.033 4.340 0.000 0.000 0.242 73 R C 2.261 178.616 176.300 0.091 0.000 1.131 73 R CA 2.661 58.833 56.100 0.121 0.000 0.937 73 R CB -0.331 30.024 30.300 0.092 0.000 0.863 73 R HN 0.584 nan 8.270 nan 0.000 0.435 74 E N -0.103 120.144 120.200 0.078 0.000 2.118 74 E HA -0.188 4.162 4.350 0.000 0.000 0.195 74 E C 1.955 178.589 176.600 0.057 0.000 0.992 74 E CA 1.499 57.935 56.400 0.061 0.000 0.804 74 E CB -0.091 29.645 29.700 0.061 0.000 0.741 74 E HN 0.393 nan 8.360 nan 0.000 0.458 75 I N -1.070 119.546 120.570 0.075 0.000 2.163 75 I HA -0.246 3.924 4.170 0.000 0.000 0.243 75 I C 1.847 177.965 176.117 0.001 0.000 1.085 75 I CA 1.641 62.980 61.300 0.065 0.000 1.347 75 I CB 0.036 38.102 38.000 0.109 0.000 1.044 75 I HN 0.384 nan 8.210 nan 0.000 0.408 76 G N -2.188 106.614 108.800 0.003 0.000 3.302 76 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 76 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 76 G C -0.180 174.659 174.900 -0.101 0.000 1.008 76 G CA -0.633 44.408 45.100 -0.099 0.000 0.852 76 G HN 0.096 nan 8.290 nan 0.000 0.485 77 Y N 2.098 122.454 120.300 0.095 0.000 2.674 77 Y HA 0.373 4.923 4.550 0.001 0.000 0.354 77 Y C 1.390 177.385 175.900 0.157 0.000 1.089 77 Y CA 0.710 58.898 58.100 0.147 0.000 1.444 77 Y CB 1.065 39.659 38.460 0.224 0.000 1.187 77 Y HN 0.348 nan 8.280 nan 0.000 0.523 78 V N -0.591 119.473 119.914 0.251 0.000 3.199 78 V HA 0.388 4.508 4.120 0.000 0.000 0.331 78 V C -0.496 175.714 176.094 0.193 0.000 1.446 78 V CA -0.374 62.038 62.300 0.187 0.000 1.120 78 V CB -0.566 31.332 31.823 0.125 0.000 1.051 78 V HN 0.754 nan 8.190 nan 0.000 0.495 79 H N -0.316 118.829 119.070 0.126 0.000 3.079 79 H HA 0.463 5.020 4.556 0.001 0.000 0.356 79 H C 1.112 176.501 175.328 0.101 0.000 1.221 79 H CA 0.350 56.450 56.048 0.087 0.000 1.185 79 H CB 2.459 32.264 29.762 0.071 0.000 1.882 79 H HN 0.071 nan 8.280 nan 0.000 0.543 80 S N 1.569 117.443 115.700 0.289 0.000 2.442 80 S HA -0.162 4.308 4.470 0.000 0.000 0.236 80 S C 1.165 175.932 174.600 0.278 0.000 1.007 80 S CA 1.561 59.894 58.200 0.222 0.000 0.965 80 S CB -0.039 63.231 63.200 0.116 0.000 0.773 80 S HN 0.657 nan 8.310 nan 0.000 0.504 81 D N 2.403 123.048 120.400 0.408 0.000 2.149 81 D HA -0.057 4.583 4.640 0.000 0.000 0.198 81 D C 1.737 178.092 176.300 0.092 0.000 0.990 81 D CA 1.430 55.477 54.000 0.077 0.000 0.839 81 D CB -0.333 40.262 40.800 -0.342 0.000 0.948 81 D HN 0.625 nan 8.370 nan 0.000 0.460 82 M N -2.186 117.520 119.600 0.177 0.000 2.495 82 M HA 0.320 4.800 4.480 0.000 0.000 0.237 82 M C 1.443 177.935 176.300 0.319 0.000 1.131 82 M CA 0.581 56.025 55.300 0.239 0.000 1.032 82 M CB 0.894 33.663 32.600 0.281 0.000 1.513 82 M HN 0.060 nan 8.290 nan 0.000 0.488 83 G N 1.408 110.345 108.800 0.228 0.000 2.284 83 G HA2 -0.271 3.689 3.960 0.000 0.000 0.230 83 G HA3 -0.271 3.689 3.960 0.000 0.000 0.230 83 G C -0.156 174.837 174.900 0.155 0.000 1.021 83 G CA -0.319 44.878 45.100 0.160 0.000 0.619 83 G HN 0.445 nan 8.290 nan 0.000 0.510 84 F N 1.003 120.938 119.950 -0.025 0.000 2.599 84 F HA 0.638 5.165 4.527 0.001 0.000 0.311 84 F C -1.603 174.248 175.800 0.085 0.000 1.076 84 F CA -0.624 57.312 58.000 -0.107 0.000 0.937 84 F CB 2.501 41.209 39.000 -0.487 0.000 1.282 84 F HN 0.023 nan 8.300 nan 0.000 0.460 85 D N 2.759 123.145 120.400 -0.023 0.000 2.763 85 D HA 0.443 5.083 4.640 0.000 0.000 0.235 85 D C 0.250 176.575 176.300 0.043 0.000 1.334 85 D CA 0.045 54.098 54.000 0.088 0.000 0.950 85 D CB 1.910 42.712 40.800 0.004 0.000 1.433 85 D HN 0.657 nan 8.370 nan 0.000 0.580 86 A N 4.218 127.150 122.820 0.188 0.000 1.958 86 A HA -0.259 4.062 4.320 0.000 0.000 0.221 86 A C 1.645 179.267 177.584 0.063 0.000 1.178 86 A CA 1.586 53.717 52.037 0.157 0.000 0.642 86 A CB -0.462 18.637 19.000 0.166 0.000 0.816 86 A HN 0.758 nan 8.150 nan 0.000 0.453 87 N N -0.059 118.662 118.700 0.035 0.000 2.250 87 N HA -0.091 4.649 4.740 0.000 0.000 0.181 87 N C 1.487 176.980 175.510 -0.028 0.000 1.017 87 N CA 1.574 54.628 53.050 0.006 0.000 0.866 87 N CB -0.147 38.341 38.487 0.002 0.000 0.985 87 N HN 0.646 nan 8.380 nan 0.000 0.429 88 S N 0.215 115.877 115.700 -0.064 0.000 2.539 88 S HA 0.134 4.604 4.470 0.000 0.000 0.221 88 S C 1.130 175.639 174.600 -0.151 0.000 0.987 88 S CA -0.785 57.360 58.200 -0.093 0.000 0.929 88 S CB -0.801 62.342 63.200 -0.094 0.000 0.832 88 S HN 0.417 nan 8.310 nan 0.000 0.492 89 C N 1.753 120.926 119.300 -0.212 0.000 2.500 89 C HA 0.888 5.348 4.460 0.000 0.000 0.367 89 C C 0.852 175.753 174.990 -0.150 0.000 1.283 89 C CA -0.800 58.020 59.018 -0.329 0.000 2.456 89 C CB -0.233 27.125 27.740 -0.636 0.000 2.457 89 C HN 0.588 nan 8.230 nan 0.000 0.632 90 A N 1.285 124.032 122.820 -0.121 0.000 2.316 90 A HA 0.648 4.969 4.320 0.000 0.000 0.284 90 A C -0.399 177.197 177.584 0.021 0.000 1.115 90 A CA -0.434 51.583 52.037 -0.034 0.000 0.812 90 A CB 0.330 19.317 19.000 -0.021 0.000 1.064 90 A HN 1.341 nan 8.150 nan 0.000 0.489 91 V N 4.233 124.167 119.914 0.032 0.000 2.380 91 V HA 0.294 4.414 4.120 0.000 0.000 0.286 91 V C -0.449 175.674 176.094 0.048 0.000 1.015 91 V CA -0.407 61.928 62.300 0.057 0.000 0.834 91 V CB 0.837 32.694 31.823 0.057 0.000 1.009 91 V HN 0.726 nan 8.190 nan 0.000 0.428 92 L N 2.960 124.215 121.223 0.055 0.000 2.334 92 L HA 0.698 5.038 4.340 0.000 0.000 0.275 92 L C 0.162 177.056 176.870 0.040 0.000 1.036 92 L CA -0.009 54.856 54.840 0.041 0.000 0.807 92 L CB 2.106 44.186 42.059 0.035 0.000 1.231 92 L HN 0.585 nan 8.230 nan 0.000 0.438 93 S N 1.243 116.960 115.700 0.029 0.000 2.614 93 S HA 0.697 5.167 4.470 0.000 0.000 0.288 93 S C -0.357 174.252 174.600 0.014 0.000 1.137 93 S CA -0.463 57.753 58.200 0.026 0.000 0.992 93 S CB 1.972 65.191 63.200 0.031 0.000 1.026 93 S HN 0.676 nan 8.310 nan 0.000 0.486 94 A N 3.837 126.661 122.820 0.008 0.000 3.159 94 A HA 0.615 4.935 4.320 0.000 0.000 0.330 94 A C -0.635 176.947 177.584 -0.003 0.000 1.032 94 A CA -0.379 51.657 52.037 -0.002 0.000 0.841 94 A CB -0.236 18.756 19.000 -0.014 0.000 1.093 94 A HN 0.747 nan 8.150 nan 0.000 0.478 95 I N 1.880 122.449 120.570 -0.002 0.000 2.354 95 I HA 0.500 4.671 4.170 0.000 0.000 0.286 95 I C 0.963 177.070 176.117 -0.016 0.000 1.007 95 I CA -0.364 60.930 61.300 -0.010 0.000 1.167 95 I CB 1.792 39.785 38.000 -0.011 0.000 1.320 95 I HN 0.512 nan 8.210 nan 0.000 0.458 96 G N 5.078 113.866 108.800 -0.020 0.000 2.583 96 G HA2 0.567 4.527 3.960 0.000 0.000 0.280 96 G HA3 0.567 4.527 3.960 0.000 0.000 0.280 96 G C -0.657 174.224 174.900 -0.032 0.000 1.376 96 G CA -0.597 44.490 45.100 -0.022 0.000 1.043 96 G HN 0.424 nan 8.290 nan 0.000 0.538 97 K N -0.394 119.987 120.400 -0.032 0.000 2.123 97 K HA 0.307 4.628 4.320 0.000 0.000 0.248 97 K C 0.181 176.761 176.600 -0.033 0.000 0.969 97 K CA -0.479 55.784 56.287 -0.039 0.000 0.882 97 K CB 1.704 34.180 32.500 -0.040 0.000 1.080 97 K HN 0.527 nan 8.250 nan 0.000 0.441 98 Q N 1.306 121.085 119.800 -0.036 0.000 2.337 98 Q HA 0.010 4.350 4.340 0.000 0.000 0.270 98 Q C -0.515 175.470 176.000 -0.025 0.000 1.002 98 Q CA -0.013 55.772 55.803 -0.031 0.000 0.888 98 Q CB 0.856 29.575 28.738 -0.032 0.000 1.222 98 Q HN 0.617 nan 8.270 nan 0.000 0.400 99 S N 5.217 120.904 115.700 -0.022 0.000 2.525 99 S HA 0.095 4.565 4.470 0.000 0.000 0.285 99 S C -1.562 173.028 174.600 -0.017 0.000 1.283 99 S CA -1.043 57.146 58.200 -0.018 0.000 1.072 99 S CB 0.757 63.947 63.200 -0.017 0.000 0.867 99 S HN 0.630 nan 8.310 nan 0.000 0.492 100 P HA -0.072 nan 4.420 nan 0.000 0.220 100 P C 0.691 177.983 177.300 -0.014 0.000 1.148 100 P CA 1.028 64.119 63.100 -0.015 0.000 0.803 100 P CB 0.011 31.703 31.700 -0.013 0.000 0.782 101 D N -0.088 120.305 120.400 -0.013 0.000 2.123 101 D HA -0.122 4.518 4.640 0.000 0.000 0.196 101 D C 2.105 178.398 176.300 -0.012 0.000 0.992 101 D CA 0.971 54.964 54.000 -0.012 0.000 0.833 101 D CB -0.671 40.122 40.800 -0.011 0.000 0.954 101 D HN 0.217 nan 8.370 nan 0.000 0.455 102 I N 0.521 121.083 120.570 -0.013 0.000 2.163 102 I HA -0.212 3.958 4.170 0.000 0.000 0.240 102 I C 2.316 178.425 176.117 -0.013 0.000 1.081 102 I CA 0.695 61.987 61.300 -0.013 0.000 1.353 102 I CB -0.367 37.624 38.000 -0.016 0.000 1.054 102 I HN 0.049 nan 8.210 nan 0.000 0.407 103 N N 1.421 120.112 118.700 -0.014 0.000 2.132 103 N HA -0.280 4.460 4.740 0.000 0.000 0.191 103 N C 1.886 177.385 175.510 -0.018 0.000 1.015 103 N CA 1.941 54.982 53.050 -0.014 0.000 0.864 103 N CB -0.008 38.470 38.487 -0.016 0.000 1.006 103 N HN 0.567 nan 8.380 nan 0.000 0.430 104 Q N -0.906 118.883 119.800 -0.019 0.000 2.226 104 Q HA -0.040 4.301 4.340 0.000 0.000 0.204 104 Q C 1.931 177.915 176.000 -0.026 0.000 0.975 104 Q CA 1.525 57.315 55.803 -0.022 0.000 0.866 104 Q CB -0.395 28.332 28.738 -0.018 0.000 0.915 104 Q HN 0.252 nan 8.270 nan 0.000 0.440 105 G N 0.410 109.198 108.800 -0.020 0.000 2.683 105 G HA2 0.064 4.025 3.960 0.000 0.000 0.213 105 G HA3 0.064 4.025 3.960 0.000 0.000 0.213 105 G C 1.300 176.188 174.900 -0.020 0.000 1.142 105 G CA 0.197 45.286 45.100 -0.018 0.000 0.793 105 G HN 0.194 nan 8.290 nan 0.000 0.534 106 V N 0.623 120.527 119.914 -0.018 0.000 2.326 106 V HA 0.077 4.197 4.120 0.000 0.000 0.238 106 V C 0.365 176.420 176.094 -0.065 0.000 1.038 106 V CA 0.941 63.240 62.300 -0.002 0.000 1.032 106 V CB 0.021 31.861 31.823 0.029 0.000 0.675 106 V HN 0.147 nan 8.190 nan 0.000 0.467 107 D N 1.211 121.574 120.400 -0.061 0.000 2.428 107 D HA 0.397 5.037 4.640 0.000 0.000 0.221 107 D C 0.060 176.295 176.300 -0.108 0.000 1.123 107 D CA 0.033 53.968 54.000 -0.110 0.000 0.869 107 D CB 0.828 41.600 40.800 -0.046 0.000 1.032 107 D HN 0.292 nan 8.370 nan 0.000 0.506 108 R N 0.514 120.923 120.500 -0.153 0.000 2.700 108 R HA 0.632 4.972 4.340 0.000 0.000 0.253 108 R C 1.393 177.633 176.300 -0.100 0.000 1.091 108 R CA -0.769 55.266 56.100 -0.108 0.000 1.104 108 R CB 0.709 30.947 30.300 -0.104 0.000 1.202 108 R HN 0.278 nan 8.270 nan 0.000 0.532 109 A N 0.638 123.417 122.820 -0.069 0.000 1.852 109 A HA -0.200 4.120 4.320 0.000 0.000 0.217 109 A C 0.698 178.244 177.584 -0.063 0.000 1.215 109 A CA 1.883 53.887 52.037 -0.054 0.000 0.641 109 A CB -0.739 18.237 19.000 -0.039 0.000 0.838 109 A HN 0.709 nan 8.150 nan 0.000 0.450 110 D N -0.683 119.677 120.400 -0.067 0.000 2.343 110 D HA 0.289 4.929 4.640 0.000 0.000 0.255 110 D C -1.815 174.416 176.300 -0.114 0.000 1.187 110 D CA -2.185 51.776 54.000 -0.066 0.000 0.875 110 D CB 1.078 41.849 40.800 -0.049 0.000 1.136 110 D HN -0.015 nan 8.370 nan 0.000 0.469 111 P HA -0.148 nan 4.420 nan 0.000 0.218 111 P C 1.354 178.542 177.300 -0.187 0.000 1.148 111 P CA 0.576 63.578 63.100 -0.162 0.000 0.822 111 P CB 0.262 31.944 31.700 -0.031 0.000 0.784 112 L N 0.285 121.471 121.223 -0.062 0.000 2.056 112 L HA -0.153 4.188 4.340 0.000 0.000 0.207 112 L C 2.364 179.212 176.870 -0.036 0.000 1.078 112 L CA 1.873 56.715 54.840 0.003 0.000 0.749 112 L CB -2.200 39.873 42.059 0.023 0.000 0.901 112 L HN 0.201 nan 8.230 nan 0.000 0.433 113 E N 0.024 120.176 120.200 -0.079 0.000 2.409 113 E HA -0.165 4.185 4.350 0.000 0.000 0.198 113 E C 0.510 177.031 176.600 -0.132 0.000 1.024 113 E CA -0.013 56.344 56.400 -0.071 0.000 0.861 113 E CB -0.213 29.451 29.700 -0.061 0.000 0.788 113 E HN 0.516 nan 8.360 nan 0.000 0.521 114 Q N 1.311 120.914 119.800 -0.329 0.000 2.304 114 Q HA 0.051 4.391 4.340 0.000 0.000 0.315 114 Q C 0.299 176.186 176.000 -0.189 0.000 1.075 114 Q CA 0.395 55.880 55.803 -0.529 0.000 0.988 114 Q CB 0.715 28.507 28.738 -1.577 0.000 1.146 114 Q HN 0.355 nan 8.270 nan 0.000 0.383 115 G N 1.067 109.830 108.800 -0.062 0.000 2.528 115 G HA2 0.498 4.458 3.960 0.000 0.000 0.289 115 G HA3 0.498 4.458 3.960 0.000 0.000 0.289 115 G C -0.584 174.383 174.900 0.111 0.000 1.192 115 G CA -0.343 44.791 45.100 0.056 0.000 0.921 115 G HN 0.771 nan 8.290 nan 0.000 0.512 116 A N -0.416 122.447 122.820 0.071 0.000 2.498 116 A HA 0.467 4.787 4.320 0.000 0.000 0.239 116 A C 1.759 179.324 177.584 -0.030 0.000 1.068 116 A CA 0.590 52.609 52.037 -0.030 0.000 0.766 116 A CB 0.280 19.248 19.000 -0.054 0.000 1.003 116 A HN 1.366 nan 8.150 nan 0.000 0.497 117 G N 0.191 108.944 108.800 -0.078 0.000 2.471 117 G HA2 0.199 4.159 3.960 0.000 0.000 0.219 117 G HA3 0.199 4.159 3.960 0.000 0.000 0.219 117 G C 0.338 175.206 174.900 -0.053 0.000 1.125 117 G CA 1.366 46.430 45.100 -0.059 0.000 0.775 117 G HN 0.874 nan 8.290 nan 0.000 0.548 118 D N -2.522 117.841 120.400 -0.062 0.000 2.738 118 D HA 0.194 4.835 4.640 0.000 0.000 0.308 118 D C -0.545 175.749 176.300 -0.009 0.000 1.311 118 D CA -0.649 53.331 54.000 -0.034 0.000 0.799 118 D CB 0.274 41.049 40.800 -0.041 0.000 1.332 118 D HN 0.179 nan 8.370 nan 0.000 0.441 119 Q N 0.338 120.146 119.800 0.012 0.000 2.199 119 Q HA 0.703 5.043 4.340 0.000 0.000 0.232 119 Q C 0.158 176.181 176.000 0.039 0.000 0.969 119 Q CA -0.490 55.338 55.803 0.043 0.000 0.925 119 Q CB 1.617 30.373 28.738 0.030 0.000 1.198 119 Q HN 0.648 nan 8.270 nan 0.000 0.494 120 G N -0.025 108.810 108.800 0.060 0.000 2.359 120 G HA2 0.296 4.256 3.960 0.000 0.000 0.314 120 G HA3 0.296 4.256 3.960 0.000 0.000 0.314 120 G C -1.648 173.284 174.900 0.055 0.000 1.364 120 G CA -0.537 44.589 45.100 0.044 0.000 0.978 120 G HN 0.999 nan 8.290 nan 0.000 0.615 121 L N -1.890 119.337 121.223 0.007 0.000 2.370 121 L HA 1.002 5.342 4.340 0.000 0.000 0.266 121 L C 0.023 176.831 176.870 -0.103 0.000 1.002 121 L CA -1.302 53.492 54.840 -0.076 0.000 0.818 121 L CB 2.260 44.221 42.059 -0.165 0.000 1.325 121 L HN 0.765 nan 8.230 nan 0.000 0.418 122 M N 1.307 120.804 119.600 -0.172 0.000 2.518 122 M HA 0.561 5.041 4.480 0.000 0.000 0.300 122 M C -1.682 174.472 176.300 -0.243 0.000 1.175 122 M CA -0.374 54.856 55.300 -0.116 0.000 0.890 122 M CB 1.599 34.212 32.600 0.022 0.000 1.710 122 M HN 0.603 nan 8.290 nan 0.000 0.453 123 F N 0.417 120.396 119.950 0.049 0.000 2.467 123 F HA 0.729 5.256 4.527 0.000 0.000 0.336 123 F C 0.838 176.729 175.800 0.151 0.000 1.123 123 F CA -0.520 57.523 58.000 0.071 0.000 0.964 123 F CB 2.312 41.342 39.000 0.051 0.000 1.136 123 F HN 0.813 nan 8.300 nan 0.000 0.447 124 G N 2.282 111.272 108.800 0.317 0.000 2.417 124 G HA2 0.519 4.479 3.960 0.000 0.000 0.334 124 G HA3 0.519 4.479 3.960 0.000 0.000 0.334 124 G C -2.414 172.564 174.900 0.131 0.000 1.150 124 G CA -0.440 44.791 45.100 0.218 0.000 0.923 124 G HN 0.533 nan 8.290 nan 0.000 0.485 125 Y N -0.163 119.978 120.300 -0.265 0.000 2.552 125 Y HA 0.635 5.185 4.550 0.000 0.000 0.337 125 Y C -0.601 175.127 175.900 -0.287 0.000 1.094 125 Y CA -0.653 57.157 58.100 -0.484 0.000 1.028 125 Y CB 2.135 39.908 38.460 -1.145 0.000 1.321 125 Y HN 0.976 nan 8.280 nan 0.000 0.456 126 A N 2.544 124.860 122.820 -0.840 0.000 2.594 126 A HA 0.781 5.101 4.320 0.000 0.000 0.295 126 A C -1.349 175.792 177.584 -0.737 0.000 1.071 126 A CA -0.299 51.413 52.037 -0.541 0.000 0.685 126 A CB 1.985 20.818 19.000 -0.278 0.000 1.285 126 A HN 0.775 nan 8.150 nan 0.000 0.405 127 T N -0.039 114.282 114.554 -0.388 0.000 3.012 127 T HA 0.420 4.770 4.350 0.000 0.000 0.330 127 T C -0.303 174.324 174.700 -0.121 0.000 1.321 127 T CA -0.077 61.856 62.100 -0.277 0.000 1.067 127 T CB 0.885 69.616 68.868 -0.228 0.000 1.235 127 T HN 1.051 nan 8.240 nan 0.000 0.479 128 N N 2.461 121.110 118.700 -0.085 0.000 2.421 128 N HA 0.064 4.804 4.740 0.000 0.000 0.201 128 N C 0.952 176.458 175.510 -0.007 0.000 1.198 128 N CA 0.087 53.114 53.050 -0.038 0.000 0.838 128 N CB -0.009 38.460 38.487 -0.031 0.000 1.011 128 N HN 0.769 nan 8.380 nan 0.000 0.463 129 E N -0.225 119.972 120.200 -0.004 0.000 2.265 129 E HA -0.083 4.268 4.350 0.000 0.000 0.196 129 E C -0.211 176.425 176.600 0.060 0.000 0.996 129 E CA 0.973 57.391 56.400 0.031 0.000 0.832 129 E CB 0.207 29.924 29.700 0.028 0.000 0.756 129 E HN 0.612 nan 8.360 nan 0.000 0.491 130 T N -3.648 110.932 114.554 0.044 0.000 2.843 130 T HA 0.143 4.493 4.350 0.000 0.000 0.302 130 T C 0.056 174.775 174.700 0.032 0.000 1.232 130 T CA -0.770 61.363 62.100 0.055 0.000 1.009 130 T CB 1.357 70.257 68.868 0.053 0.000 1.254 130 T HN -0.283 nan 8.240 nan 0.000 0.504 131 D N 0.849 121.267 120.400 0.031 0.000 2.116 131 D HA -0.134 4.506 4.640 0.000 0.000 0.193 131 D C 2.137 178.442 176.300 0.009 0.000 0.998 131 D CA 2.073 56.083 54.000 0.016 0.000 0.836 131 D CB -0.548 40.261 40.800 0.014 0.000 0.951 131 D HN 0.657 nan 8.370 nan 0.000 0.449 132 V N -1.195 118.727 119.914 0.013 0.000 3.592 132 V HA 0.026 4.146 4.120 0.000 0.000 0.272 132 V C 0.454 176.567 176.094 0.032 0.000 1.228 132 V CA -0.068 62.242 62.300 0.016 0.000 1.173 132 V CB -0.815 31.018 31.823 0.017 0.000 0.873 132 V HN 0.119 nan 8.190 nan 0.000 0.476 133 L N -1.922 119.312 121.223 0.018 0.000 3.843 133 L HA -0.171 4.169 4.340 0.000 0.000 0.411 133 L C 0.113 177.004 176.870 0.035 0.000 1.205 133 L CA 1.278 56.118 54.840 0.001 0.000 0.945 133 L CB -2.309 39.734 42.059 -0.028 0.000 1.929 133 L HN 0.521 nan 8.230 nan 0.000 0.934 134 M N -0.527 119.123 119.600 0.083 0.000 2.578 134 M HA 0.577 5.058 4.480 0.000 0.000 0.321 134 M C -1.941 174.438 176.300 0.133 0.000 1.182 134 M CA -2.339 53.063 55.300 0.171 0.000 0.965 134 M CB 1.640 34.360 32.600 0.200 0.000 1.694 134 M HN -0.250 nan 8.290 nan 0.000 0.461 135 P HA 0.165 nan 4.420 nan 0.000 0.270 135 P C -0.170 177.151 177.300 0.035 0.000 1.223 135 P CA 0.042 63.201 63.100 0.097 0.000 0.785 135 P CB 0.432 32.202 31.700 0.118 0.000 0.923 136 A N 3.977 126.765 122.820 -0.053 0.000 1.874 136 A HA 0.004 4.325 4.320 0.000 0.000 0.214 136 A C -0.575 176.923 177.584 -0.143 0.000 1.189 136 A CA 1.524 53.506 52.037 -0.091 0.000 0.615 136 A CB -2.327 16.597 19.000 -0.127 0.000 0.830 136 A HN 0.429 nan 8.150 nan 0.000 0.443 137 P HA -0.188 nan 4.420 nan 0.000 0.214 137 P C 1.546 178.966 177.300 0.200 0.000 1.163 137 P CA 1.187 64.242 63.100 -0.075 0.000 0.889 137 P CB -0.088 31.685 31.700 0.121 0.000 0.790 138 I N -0.415 120.233 120.570 0.131 0.000 2.286 138 I HA -0.208 3.962 4.170 0.000 0.000 0.248 138 I C 1.944 178.076 176.117 0.026 0.000 1.115 138 I CA 2.086 63.417 61.300 0.051 0.000 1.392 138 I CB -1.276 36.779 38.000 0.093 0.000 1.065 138 I HN 0.019 nan 8.210 nan 0.000 0.418 139 T N -1.928 112.663 114.554 0.062 0.000 2.746 139 T HA -0.235 4.116 4.350 0.000 0.000 0.267 139 T C 1.903 176.579 174.700 -0.039 0.000 1.039 139 T CA 1.647 63.744 62.100 -0.004 0.000 1.142 139 T CB -0.986 67.767 68.868 -0.190 0.000 0.866 139 T HN 0.370 nan 8.240 nan 0.000 0.444 140 Y N 1.764 122.230 120.300 0.277 0.000 2.337 140 Y HA 0.443 4.993 4.550 0.000 0.000 0.293 140 Y C 2.995 179.054 175.900 0.264 0.000 1.123 140 Y CA -0.083 58.206 58.100 0.316 0.000 1.201 140 Y CB -0.918 37.837 38.460 0.490 0.000 1.011 140 Y HN 0.327 nan 8.280 nan 0.000 0.545 141 A N -0.348 122.681 122.820 0.347 0.000 1.877 141 A HA -0.214 4.106 4.320 0.000 0.000 0.216 141 A C 1.937 179.663 177.584 0.237 0.000 1.186 141 A CA 1.858 54.038 52.037 0.239 0.000 0.620 141 A CB -0.871 18.207 19.000 0.131 0.000 0.822 141 A HN 0.425 nan 8.150 nan 0.000 0.443 142 H N -0.016 119.186 119.070 0.220 0.000 2.352 142 H HA -0.078 4.478 4.556 0.000 0.000 0.299 142 H C 2.280 177.722 175.328 0.190 0.000 1.097 142 H CA 1.784 57.968 56.048 0.228 0.000 1.311 142 H CB -0.261 29.617 29.762 0.194 0.000 1.377 142 H HN 0.505 nan 8.280 nan 0.000 0.504 143 R N 0.053 120.723 120.500 0.283 0.000 2.120 143 R HA -0.081 4.259 4.340 0.000 0.000 0.234 143 R C 2.584 178.987 176.300 0.173 0.000 1.123 143 R CA 0.821 57.029 56.100 0.179 0.000 0.975 143 R CB -0.251 30.168 30.300 0.198 0.000 0.866 143 R HN 0.253 nan 8.270 nan 0.000 0.446 144 L N 0.456 121.814 121.223 0.225 0.000 2.005 144 L HA -0.155 4.185 4.340 0.000 0.000 0.207 144 L C 2.552 179.527 176.870 0.175 0.000 1.072 144 L CA 1.158 56.114 54.840 0.192 0.000 0.744 144 L CB -0.574 41.612 42.059 0.212 0.000 0.895 144 L HN 0.107 nan 8.230 nan 0.000 0.433 145 V N -3.206 116.847 119.914 0.231 0.000 2.515 145 V HA -0.267 3.853 4.120 0.000 0.000 0.250 145 V C 2.204 178.443 176.094 0.242 0.000 1.058 145 V CA 1.523 63.980 62.300 0.261 0.000 1.064 145 V CB -0.828 31.202 31.823 0.346 0.000 0.675 145 V HN 0.484 nan 8.190 nan 0.000 0.461 146 Q N 0.405 120.286 119.800 0.135 0.000 2.119 146 Q HA -0.234 4.106 4.340 0.000 0.000 0.201 146 Q C 2.466 178.398 176.000 -0.113 0.000 0.972 146 Q CA 2.031 57.698 55.803 -0.227 0.000 0.847 146 Q CB -0.087 28.399 28.738 -0.420 0.000 0.903 146 Q HN 0.662 nan 8.270 nan 0.000 0.433 147 R N 0.506 120.992 120.500 -0.023 0.000 2.073 147 R HA -0.170 4.170 4.340 0.000 0.000 0.234 147 R C 2.228 178.514 176.300 -0.022 0.000 1.134 147 R CA 1.938 58.026 56.100 -0.020 0.000 0.952 147 R CB -0.601 29.709 30.300 0.018 0.000 0.850 147 R HN 0.236 nan 8.270 nan 0.000 0.433 148 Q N 0.298 120.105 119.800 0.012 0.000 2.112 148 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 148 Q C 1.786 177.766 176.000 -0.034 0.000 0.987 148 Q CA 2.397 58.195 55.803 -0.008 0.000 0.858 148 Q CB -0.379 28.382 28.738 0.038 0.000 0.905 148 Q HN 0.462 nan 8.270 nan 0.000 0.420 149 A N 0.843 123.664 122.820 0.003 0.000 1.933 149 A HA -0.218 4.102 4.320 0.000 0.000 0.218 149 A C 1.914 179.469 177.584 -0.048 0.000 1.175 149 A CA 1.808 53.843 52.037 -0.002 0.000 0.628 149 A CB -0.594 18.452 19.000 0.076 0.000 0.814 149 A HN 0.653 nan 8.150 nan 0.000 0.444 150 E N -0.423 119.738 120.200 -0.065 0.000 2.152 150 E HA -0.082 4.268 4.350 0.000 0.000 0.192 150 E C 1.630 178.183 176.600 -0.077 0.000 0.983 150 E CA 1.246 57.603 56.400 -0.072 0.000 0.818 150 E CB -0.268 29.384 29.700 -0.080 0.000 0.758 150 E HN 0.243 nan 8.360 nan 0.000 0.467 151 V N 0.501 120.363 119.914 -0.088 0.000 2.970 151 V HA -0.048 4.072 4.120 0.000 0.000 0.260 151 V C 2.291 178.296 176.094 -0.149 0.000 1.100 151 V CA 1.831 64.066 62.300 -0.109 0.000 1.122 151 V CB -0.435 31.318 31.823 -0.116 0.000 0.721 151 V HN 0.329 nan 8.190 nan 0.000 0.483 152 R N -0.235 120.177 120.500 -0.146 0.000 2.057 152 R HA -0.045 4.295 4.340 0.000 0.000 0.224 152 R C 2.411 178.637 176.300 -0.122 0.000 1.136 152 R CA 1.402 57.400 56.100 -0.170 0.000 0.968 152 R CB -0.211 29.994 30.300 -0.158 0.000 0.863 152 R HN 0.400 nan 8.270 nan 0.000 0.433 153 K N 0.980 121.326 120.400 -0.089 0.000 2.057 153 K HA -0.130 4.190 4.320 0.000 0.000 0.207 153 K C 1.642 178.207 176.600 -0.059 0.000 1.049 153 K CA 1.777 58.025 56.287 -0.065 0.000 0.931 153 K CB -0.171 32.301 32.500 -0.047 0.000 0.714 153 K HN 0.338 nan 8.250 nan 0.000 0.440 154 N N -0.176 118.486 118.700 -0.064 0.000 2.550 154 N HA -0.039 4.701 4.740 0.000 0.000 0.186 154 N C 0.917 176.393 175.510 -0.056 0.000 1.110 154 N CA 1.170 54.188 53.050 -0.054 0.000 0.912 154 N CB 0.107 38.563 38.487 -0.053 0.000 0.968 154 N HN 0.237 nan 8.380 nan 0.000 0.448 155 G N -1.452 107.303 108.800 -0.074 0.000 2.143 155 G HA2 -0.320 3.640 3.960 0.000 0.000 0.249 155 G HA3 -0.320 3.640 3.960 0.000 0.000 0.249 155 G C 0.895 175.746 174.900 -0.081 0.000 0.981 155 G CA 0.754 45.810 45.100 -0.073 0.000 0.665 155 G HN 0.393 nan 8.290 nan 0.000 0.528 156 T N -0.002 114.493 114.554 -0.097 0.000 2.737 156 T HA 0.104 4.454 4.350 0.000 0.000 0.265 156 T C 1.248 175.868 174.700 -0.134 0.000 1.038 156 T CA 1.279 63.325 62.100 -0.090 0.000 1.144 156 T CB -0.042 68.774 68.868 -0.088 0.000 0.866 156 T HN 0.357 nan 8.240 nan 0.000 0.434 157 L N 2.382 123.448 121.223 -0.262 0.000 2.445 157 L HA 0.275 4.615 4.340 0.000 0.000 0.252 157 L C -1.717 174.799 176.870 -0.590 0.000 1.105 157 L CA -1.712 52.800 54.840 -0.547 0.000 0.943 157 L CB 1.667 43.246 42.059 -0.800 0.000 1.277 157 L HN 0.003 nan 8.230 nan 0.000 0.465 158 P HA -0.171 nan 4.420 nan 0.000 0.221 158 P C 1.058 178.299 177.300 -0.099 0.000 1.145 158 P CA 1.212 64.222 63.100 -0.151 0.000 0.795 158 P CB -0.002 31.689 31.700 -0.016 0.000 0.775 159 W N -0.777 120.514 121.300 -0.016 0.000 3.345 159 W HA 0.291 4.952 4.660 0.000 0.000 0.282 159 W C -0.068 176.450 176.519 -0.002 0.000 1.302 159 W CA -0.589 56.752 57.345 -0.007 0.000 1.724 159 W CB -1.026 28.435 29.460 0.002 0.000 1.104 159 W HN -0.196 nan 8.180 nan 0.000 0.694 160 L N 2.263 123.286 121.223 -0.334 0.000 2.371 160 L HA 0.378 4.718 4.340 0.000 0.000 0.272 160 L C 0.323 177.105 176.870 -0.147 0.000 1.124 160 L CA -0.312 54.361 54.840 -0.279 0.000 0.816 160 L CB 0.712 42.508 42.059 -0.438 0.000 1.129 160 L HN -0.250 nan 8.230 nan 0.000 0.448 161 R N 2.412 122.832 120.500 -0.134 0.000 2.828 161 R HA 0.345 4.686 4.340 0.000 0.000 0.264 161 R C -1.712 174.452 176.300 -0.228 0.000 1.022 161 R CA -1.504 54.486 56.100 -0.183 0.000 1.021 161 R CB 1.090 31.293 30.300 -0.161 0.000 1.163 161 R HN 0.203 nan 8.270 nan 0.000 0.494 162 P HA -0.170 nan 4.420 nan 0.000 0.215 162 P C -0.396 176.850 177.300 -0.090 0.000 1.157 162 P CA 1.262 64.183 63.100 -0.298 0.000 0.874 162 P CB 0.042 31.340 31.700 -0.670 0.000 0.790 163 D N -0.097 120.293 120.400 -0.015 0.000 2.434 163 D HA 0.335 4.976 4.640 0.000 0.000 0.252 163 D C -0.363 175.995 176.300 0.097 0.000 1.185 163 D CA 0.511 54.586 54.000 0.125 0.000 0.886 163 D CB -0.097 40.844 40.800 0.234 0.000 1.148 163 D HN 0.072 nan 8.370 nan 0.000 0.483 164 A N 3.447 126.405 122.820 0.229 0.000 2.594 164 A HA 0.611 4.931 4.320 0.000 0.000 0.296 164 A C -1.001 176.753 177.584 0.282 0.000 1.061 164 A CA -0.865 51.330 52.037 0.263 0.000 0.689 164 A CB 1.388 20.482 19.000 0.156 0.000 1.280 164 A HN 0.445 nan 8.150 nan 0.000 0.406 165 K N 0.340 120.907 120.400 0.279 0.000 2.469 165 K HA 0.761 5.081 4.320 0.000 0.000 0.254 165 K C -0.912 175.797 176.600 0.181 0.000 0.939 165 K CA -0.486 55.922 56.287 0.203 0.000 0.812 165 K CB 2.359 34.971 32.500 0.187 0.000 1.301 165 K HN 1.011 nan 8.250 nan 0.000 0.433 166 S N 1.379 117.167 115.700 0.148 0.000 2.547 166 S HA 0.398 4.869 4.470 0.000 0.000 0.281 166 S C -1.294 173.380 174.600 0.124 0.000 1.118 166 S CA -0.751 57.542 58.200 0.154 0.000 0.947 166 S CB 1.980 65.287 63.200 0.179 0.000 1.053 166 S HN 0.611 nan 8.310 nan 0.000 0.482 167 Q N 2.154 122.030 119.800 0.125 0.000 2.347 167 Q HA 0.738 5.078 4.340 0.000 0.000 0.271 167 Q C -1.968 174.105 176.000 0.122 0.000 1.064 167 Q CA -0.761 55.101 55.803 0.099 0.000 0.800 167 Q CB 2.095 30.860 28.738 0.044 0.000 1.304 167 Q HN 0.743 nan 8.270 nan 0.000 0.438 168 V N 1.967 121.967 119.914 0.144 0.000 2.808 168 V HA 0.591 4.711 4.120 0.000 0.000 0.308 168 V C -0.632 175.571 176.094 0.181 0.000 1.099 168 V CA -0.724 61.658 62.300 0.136 0.000 0.920 168 V CB 2.029 33.974 31.823 0.202 0.000 1.014 168 V HN 0.873 nan 8.190 nan 0.000 0.425 169 T N 2.155 116.753 114.554 0.073 0.000 2.812 169 T HA 0.758 5.108 4.350 0.000 0.000 0.282 169 T C -0.995 173.746 174.700 0.068 0.000 0.990 169 T CA -0.258 61.933 62.100 0.152 0.000 0.960 169 T CB 0.683 69.587 68.868 0.059 0.000 0.948 169 T HN 0.176 nan 8.240 nan 0.000 0.438 170 F N 1.943 121.933 119.950 0.068 0.000 2.403 170 F HA 0.509 5.036 4.527 0.000 0.000 0.326 170 F C 0.998 176.741 175.800 -0.095 0.000 1.081 170 F CA -0.848 57.097 58.000 -0.092 0.000 1.041 170 F CB 1.433 40.308 39.000 -0.208 0.000 1.234 170 F HN 0.531 nan 8.300 nan 0.000 0.503 171 Q N 1.129 120.869 119.800 -0.100 0.000 2.278 171 Q HA 0.329 4.670 4.340 0.000 0.000 0.257 171 Q C -1.747 174.112 176.000 -0.236 0.000 0.928 171 Q CA -0.389 55.343 55.803 -0.118 0.000 0.932 171 Q CB 1.296 29.949 28.738 -0.142 0.000 1.221 171 Q HN 0.530 nan 8.270 nan 0.000 0.434 172 Y N 1.522 121.647 120.300 -0.291 0.000 2.338 172 Y HA 0.264 4.814 4.550 0.000 0.000 0.328 172 Y C -0.553 175.209 175.900 -0.231 0.000 0.965 172 Y CA -0.813 57.077 58.100 -0.350 0.000 1.208 172 Y CB 1.447 39.500 38.460 -0.677 0.000 1.132 172 Y HN 0.580 nan 8.280 nan 0.000 0.469 173 D N 1.957 122.366 120.400 0.016 0.000 2.619 173 D HA 0.238 4.878 4.640 0.000 0.000 0.241 173 D C -0.171 176.167 176.300 0.064 0.000 1.087 173 D CA -0.387 53.640 54.000 0.045 0.000 0.851 173 D CB 1.375 42.178 40.800 0.006 0.000 1.474 173 D HN 0.513 nan 8.370 nan 0.000 0.478 174 D N 2.582 123.028 120.400 0.076 0.000 2.911 174 D HA -0.176 4.464 4.640 0.000 0.000 0.227 174 D C 1.031 177.379 176.300 0.080 0.000 1.164 174 D CA 2.353 56.391 54.000 0.063 0.000 0.782 174 D CB -1.181 39.643 40.800 0.040 0.000 1.094 174 D HN 0.988 nan 8.370 nan 0.000 0.425 175 G N -1.372 107.507 108.800 0.132 0.000 2.189 175 G HA2 -0.349 3.611 3.960 0.000 0.000 0.267 175 G HA3 -0.349 3.611 3.960 0.000 0.000 0.267 175 G C 0.392 175.416 174.900 0.205 0.000 0.975 175 G CA 1.065 46.258 45.100 0.156 0.000 0.644 175 G HN 0.499 nan 8.290 nan 0.000 0.537 176 K N -0.479 120.006 120.400 0.142 0.000 2.350 176 K HA 0.750 5.070 4.320 0.000 0.000 0.241 176 K C 0.309 176.798 176.600 -0.185 0.000 0.994 176 K CA -1.451 54.860 56.287 0.040 0.000 0.839 176 K CB 1.005 33.512 32.500 0.012 0.000 1.244 176 K HN 0.120 nan 8.250 nan 0.000 0.443 177 I N 1.227 121.543 120.570 -0.424 0.000 2.496 177 I HA -0.004 4.166 4.170 0.000 0.000 0.285 177 I C 1.449 177.302 176.117 -0.440 0.000 1.080 177 I CA 0.019 60.884 61.300 -0.726 0.000 1.404 177 I CB 0.507 37.958 38.000 -0.916 0.000 1.403 177 I HN 0.433 nan 8.210 nan 0.000 0.539 178 V N 2.113 121.781 119.914 -0.409 0.000 3.572 178 V HA 0.775 4.896 4.120 0.000 0.000 0.260 178 V C 0.696 176.656 176.094 -0.224 0.000 1.324 178 V CA 0.715 62.890 62.300 -0.209 0.000 1.068 178 V CB -0.180 31.573 31.823 -0.116 0.000 0.837 178 V HN 0.937 nan 8.190 nan 0.000 0.450 179 G N 0.043 108.596 108.800 -0.412 0.000 2.335 179 G HA2 0.522 4.482 3.960 0.000 0.000 0.291 179 G HA3 0.522 4.482 3.960 0.000 0.000 0.291 179 G C -2.008 172.656 174.900 -0.393 0.000 1.261 179 G CA -0.467 44.448 45.100 -0.308 0.000 0.871 179 G HN 0.259 nan 8.290 nan 0.000 0.491 180 I N 0.628 121.030 120.570 -0.281 0.000 2.468 180 I HA 0.314 4.484 4.170 0.000 0.000 0.285 180 I C 0.019 175.988 176.117 -0.246 0.000 1.039 180 I CA -0.534 60.536 61.300 -0.383 0.000 1.074 180 I CB 2.146 39.848 38.000 -0.497 0.000 1.228 180 I HN 0.490 nan 8.210 nan 0.000 0.436 181 D N 4.081 124.366 120.400 -0.192 0.000 2.110 181 D HA 0.134 4.775 4.640 0.000 0.000 0.202 181 D C 0.614 176.815 176.300 -0.165 0.000 0.975 181 D CA 1.251 55.168 54.000 -0.138 0.000 0.839 181 D CB 0.430 41.189 40.800 -0.068 0.000 0.996 181 D HN 0.617 nan 8.370 nan 0.000 0.464 182 A N -0.378 122.372 122.820 -0.117 0.000 2.386 182 A HA 0.650 4.970 4.320 0.000 0.000 0.311 182 A C -1.281 176.266 177.584 -0.061 0.000 1.068 182 A CA -0.518 51.494 52.037 -0.041 0.000 0.743 182 A CB 2.008 21.148 19.000 0.234 0.000 1.258 182 A HN -0.045 nan 8.150 nan 0.000 0.429 183 V N 2.267 122.137 119.914 -0.073 0.000 2.531 183 V HA 0.502 4.622 4.120 0.000 0.000 0.301 183 V C -0.705 175.555 176.094 0.277 0.000 1.034 183 V CA -0.434 61.889 62.300 0.039 0.000 0.865 183 V CB 1.688 33.499 31.823 -0.021 0.000 0.995 183 V HN 0.715 nan 8.190 nan 0.000 0.424 184 V N 6.305 126.368 119.914 0.249 0.000 2.495 184 V HA 0.583 4.703 4.120 0.000 0.000 0.298 184 V C -0.815 175.416 176.094 0.228 0.000 1.031 184 V CA -0.604 61.858 62.300 0.269 0.000 0.871 184 V CB 1.921 33.828 31.823 0.140 0.000 0.988 184 V HN 0.574 nan 8.190 nan 0.000 0.432 185 L N 4.713 126.084 121.223 0.246 0.000 2.491 185 L HA 0.593 4.933 4.340 0.000 0.000 0.267 185 L C -0.637 176.380 176.870 0.245 0.000 0.971 185 L CA 0.240 55.215 54.840 0.225 0.000 0.857 185 L CB 1.967 44.154 42.059 0.214 0.000 1.226 185 L HN 0.671 nan 8.230 nan 0.000 0.408 186 S N 2.575 118.434 115.700 0.265 0.000 2.478 186 S HA 0.741 5.211 4.470 0.000 0.000 0.312 186 S C -0.232 174.626 174.600 0.429 0.000 1.094 186 S CA -0.358 58.064 58.200 0.370 0.000 1.081 186 S CB 1.833 65.229 63.200 0.327 0.000 1.007 186 S HN 0.665 nan 8.310 nan 0.000 0.475 187 T N 2.225 117.019 114.554 0.400 0.000 2.933 187 T HA 0.389 4.739 4.350 0.000 0.000 0.305 187 T C -1.012 173.446 174.700 -0.402 0.000 1.092 187 T CA -0.611 61.538 62.100 0.082 0.000 1.008 187 T CB 1.483 70.399 68.868 0.080 0.000 1.102 187 T HN 0.619 nan 8.240 nan 0.000 0.469 188 Q N 2.245 121.475 119.800 -0.949 0.000 2.394 188 Q HA 0.457 4.798 4.340 0.000 0.000 0.248 188 Q C -0.556 175.255 176.000 -0.315 0.000 0.992 188 Q CA -0.027 55.066 55.803 -1.184 0.000 0.888 188 Q CB 0.378 28.592 28.738 -0.873 0.000 1.257 188 Q HN 0.906 nan 8.270 nan 0.000 0.462 189 H N -1.788 117.189 119.070 -0.155 0.000 2.942 189 H HA 0.538 5.094 4.556 0.001 0.000 0.316 189 H C -1.219 174.161 175.328 0.087 0.000 1.323 189 H CA -0.702 55.403 56.048 0.096 0.000 1.144 189 H CB 0.761 30.684 29.762 0.268 0.000 1.866 189 H HN 0.583 nan 8.280 nan 0.000 0.545 190 S N -0.501 115.409 115.700 0.350 0.000 2.652 190 S HA 0.144 4.615 4.470 0.000 0.000 0.270 190 S C 0.580 175.320 174.600 0.233 0.000 1.243 190 S CA -0.677 57.643 58.200 0.200 0.000 0.999 190 S CB 1.143 64.450 63.200 0.178 0.000 0.973 190 S HN 0.736 nan 8.310 nan 0.000 0.544 191 E N 0.611 120.878 120.200 0.113 0.000 2.472 191 E HA -0.065 4.285 4.350 0.000 0.000 0.200 191 E C 1.232 177.861 176.600 0.049 0.000 1.046 191 E CA 0.421 56.876 56.400 0.090 0.000 0.871 191 E CB -0.050 29.680 29.700 0.048 0.000 0.806 191 E HN 0.665 nan 8.360 nan 0.000 0.533 192 E N -0.004 120.217 120.200 0.035 0.000 2.230 192 E HA 0.014 4.364 4.350 0.000 0.000 0.192 192 E C 1.416 177.938 176.600 -0.130 0.000 0.987 192 E CA 0.137 56.521 56.400 -0.027 0.000 0.841 192 E CB 0.567 30.267 29.700 -0.001 0.000 0.783 192 E HN 0.260 nan 8.360 nan 0.000 0.481 193 I N 2.638 123.068 120.570 -0.233 0.000 2.607 193 I HA 0.084 4.254 4.170 0.000 0.000 0.305 193 I C -0.497 175.380 176.117 -0.400 0.000 0.995 193 I CA -0.834 60.187 61.300 -0.464 0.000 1.148 193 I CB 1.436 38.804 38.000 -1.054 0.000 1.323 193 I HN -0.109 nan 8.210 nan 0.000 0.461 194 D N 5.895 126.080 120.400 -0.359 0.000 2.312 194 D HA 0.074 4.714 4.640 0.000 0.000 0.248 194 D C 0.267 176.389 176.300 -0.297 0.000 1.086 194 D CA -0.482 53.362 54.000 -0.258 0.000 0.948 194 D CB 1.477 42.174 40.800 -0.171 0.000 1.162 194 D HN 0.484 nan 8.370 nan 0.000 0.446 195 Q N 0.279 119.962 119.800 -0.196 0.000 1.985 195 Q HA -0.181 4.159 4.340 0.000 0.000 0.207 195 Q C 1.770 177.696 176.000 -0.124 0.000 0.996 195 Q CA 1.421 57.135 55.803 -0.149 0.000 0.851 195 Q CB -0.316 28.389 28.738 -0.056 0.000 0.921 195 Q HN 0.449 nan 8.270 nan 0.000 0.418 196 K N 0.546 120.889 120.400 -0.095 0.000 2.000 196 K HA -0.125 4.195 4.320 0.000 0.000 0.218 196 K C 2.231 178.774 176.600 -0.095 0.000 1.053 196 K CA 1.683 57.925 56.287 -0.076 0.000 0.946 196 K CB -0.804 31.657 32.500 -0.065 0.000 0.723 196 K HN 0.123 nan 8.250 nan 0.000 0.446 197 S N 1.651 117.268 115.700 -0.137 0.000 2.369 197 S HA -0.221 4.250 4.470 0.000 0.000 0.225 197 S C 2.009 176.522 174.600 -0.145 0.000 1.043 197 S CA 1.712 59.820 58.200 -0.153 0.000 1.074 197 S CB -0.563 62.495 63.200 -0.237 0.000 0.962 197 S HN 0.401 nan 8.310 nan 0.000 0.433 198 L N 1.374 122.439 121.223 -0.263 0.000 1.978 198 L HA -0.321 4.019 4.340 0.000 0.000 0.218 198 L C 2.593 179.502 176.870 0.065 0.000 1.075 198 L CA 1.867 56.611 54.840 -0.160 0.000 0.767 198 L CB -0.534 41.358 42.059 -0.279 0.000 0.890 198 L HN 0.360 nan 8.230 nan 0.000 0.434 199 Q N -0.658 119.145 119.800 0.005 0.000 2.045 199 Q HA -0.325 4.015 4.340 0.000 0.000 0.206 199 Q C 2.161 178.166 176.000 0.010 0.000 0.991 199 Q CA 2.143 57.963 55.803 0.028 0.000 0.851 199 Q CB -0.299 28.442 28.738 0.005 0.000 0.911 199 Q HN 0.529 nan 8.270 nan 0.000 0.418 200 E N 0.630 120.821 120.200 -0.015 0.000 2.118 200 E HA -0.191 4.159 4.350 0.000 0.000 0.195 200 E C 1.690 178.294 176.600 0.006 0.000 0.992 200 E CA 1.526 57.910 56.400 -0.027 0.000 0.804 200 E CB -0.237 29.442 29.700 -0.034 0.000 0.741 200 E HN 0.360 nan 8.360 nan 0.000 0.458 201 A N -0.128 122.734 122.820 0.071 0.000 1.929 201 A HA -0.051 4.269 4.320 0.000 0.000 0.216 201 A C 2.487 180.137 177.584 0.110 0.000 1.176 201 A CA 1.261 53.379 52.037 0.136 0.000 0.628 201 A CB -0.578 18.620 19.000 0.329 0.000 0.816 201 A HN 0.198 nan 8.150 nan 0.000 0.444 202 V N -0.592 119.397 119.914 0.124 0.000 2.407 202 V HA -0.289 3.831 4.120 0.000 0.000 0.248 202 V C 2.552 178.658 176.094 0.021 0.000 1.055 202 V CA 2.362 64.713 62.300 0.084 0.000 1.049 202 V CB -0.578 31.316 31.823 0.118 0.000 0.662 202 V HN 0.641 nan 8.190 nan 0.000 0.455 203 M N -0.450 119.133 119.600 -0.029 0.000 2.067 203 M HA -0.132 4.348 4.480 0.000 0.000 0.260 203 M C 2.140 178.395 176.300 -0.076 0.000 1.069 203 M CA 1.804 57.038 55.300 -0.109 0.000 1.117 203 M CB -0.403 32.072 32.600 -0.208 0.000 1.334 203 M HN 0.215 nan 8.290 nan 0.000 0.407 204 E N -0.235 119.935 120.200 -0.049 0.000 2.051 204 E HA -0.188 4.163 4.350 0.000 0.000 0.192 204 E C 2.112 178.699 176.600 -0.021 0.000 0.991 204 E CA 1.333 57.712 56.400 -0.035 0.000 0.799 204 E CB -0.417 29.271 29.700 -0.020 0.000 0.748 204 E HN 0.465 nan 8.360 nan 0.000 0.449 205 E N 0.020 120.215 120.200 -0.009 0.000 2.086 205 E HA 0.064 4.414 4.350 0.000 0.000 0.190 205 E C 2.113 178.705 176.600 -0.012 0.000 0.975 205 E CA 0.562 56.952 56.400 -0.015 0.000 0.813 205 E CB 0.141 29.825 29.700 -0.026 0.000 0.768 205 E HN 0.270 nan 8.360 nan 0.000 0.457 206 I N -0.957 119.614 120.570 0.002 0.000 3.300 206 I HA 0.076 4.246 4.170 0.000 0.000 0.279 206 I C 1.880 178.025 176.117 0.048 0.000 1.172 206 I CA 0.253 61.567 61.300 0.023 0.000 1.431 206 I CB 0.091 38.113 38.000 0.036 0.000 1.240 206 I HN -0.033 nan 8.210 nan 0.000 0.453 207 I N 1.055 121.650 120.570 0.041 0.000 2.364 207 I HA -0.112 4.058 4.170 0.000 0.000 0.241 207 I C 2.438 178.578 176.117 0.037 0.000 1.082 207 I CA 0.978 62.318 61.300 0.066 0.000 1.401 207 I CB -0.221 37.824 38.000 0.076 0.000 1.126 207 I HN 0.030 nan 8.210 nan 0.000 0.429 208 K N 1.048 121.439 120.400 -0.016 0.000 2.074 208 K HA -0.161 4.160 4.320 0.000 0.000 0.209 208 K C -0.758 175.834 176.600 -0.013 0.000 1.048 208 K CA 1.841 58.111 56.287 -0.028 0.000 0.926 208 K CB -1.038 31.428 32.500 -0.057 0.000 0.713 208 K HN 0.260 nan 8.250 nan 0.000 0.444 209 P HA -0.060 nan 4.420 nan 0.000 0.229 209 P C 0.675 177.987 177.300 0.019 0.000 1.160 209 P CA 0.885 63.984 63.100 -0.001 0.000 0.777 209 P CB 0.262 31.960 31.700 -0.003 0.000 0.814 210 I N -1.911 118.686 120.570 0.046 0.000 3.172 210 I HA 0.076 4.246 4.170 0.000 0.000 0.278 210 I C 0.586 176.757 176.117 0.090 0.000 1.174 210 I CA 0.206 61.563 61.300 0.096 0.000 1.445 210 I CB -0.295 37.789 38.000 0.140 0.000 1.175 210 I HN -0.100 nan 8.210 nan 0.000 0.447 211 L N 2.871 124.116 121.223 0.037 0.000 2.305 211 L HA 0.308 4.648 4.340 0.000 0.000 0.281 211 L C -2.080 174.700 176.870 -0.150 0.000 1.085 211 L CA -1.859 52.947 54.840 -0.056 0.000 0.813 211 L CB -0.316 41.752 42.059 0.015 0.000 1.157 211 L HN -0.119 nan 8.230 nan 0.000 0.436 212 P HA 0.032 nan 4.420 nan 0.000 0.262 212 P C 0.285 177.394 177.300 -0.319 0.000 1.199 212 P CA 0.044 62.861 63.100 -0.473 0.000 0.763 212 P CB 0.630 31.674 31.700 -1.093 0.000 0.790 213 A N 4.221 126.917 122.820 -0.208 0.000 2.084 213 A HA -0.248 4.072 4.320 0.000 0.000 0.221 213 A C 1.798 179.319 177.584 -0.106 0.000 1.161 213 A CA 1.696 53.664 52.037 -0.115 0.000 0.653 213 A CB -0.784 18.164 19.000 -0.088 0.000 0.802 213 A HN 0.566 nan 8.150 nan 0.000 0.457 214 E N -0.951 119.127 120.200 -0.202 0.000 2.047 214 E HA -0.190 4.161 4.350 0.000 0.000 0.191 214 E C 1.526 178.159 176.600 0.055 0.000 0.987 214 E CA 1.337 57.666 56.400 -0.119 0.000 0.799 214 E CB -0.251 29.322 29.700 -0.211 0.000 0.752 214 E HN 0.856 nan 8.360 nan 0.000 0.449 215 W N 0.875 122.123 121.300 -0.086 0.000 2.825 215 W HA 0.152 4.812 4.660 0.000 0.000 0.243 215 W C 0.034 176.478 176.519 -0.126 0.000 1.293 215 W CA 0.111 57.382 57.345 -0.124 0.000 1.403 215 W CB -0.635 28.710 29.460 -0.192 0.000 1.134 215 W HN 0.013 nan 8.180 nan 0.000 0.666 216 L N 1.667 122.955 121.223 0.108 0.000 2.264 216 L HA 0.363 4.703 4.340 0.000 0.000 0.289 216 L C 0.858 177.766 176.870 0.064 0.000 1.044 216 L CA 0.028 54.916 54.840 0.080 0.000 0.807 216 L CB 1.019 43.146 42.059 0.114 0.000 1.192 216 L HN -0.252 nan 8.230 nan 0.000 0.425 217 T N -1.809 112.773 114.554 0.046 0.000 2.864 217 T HA 0.219 4.570 4.350 0.000 0.000 0.289 217 T C 0.784 175.508 174.700 0.039 0.000 1.082 217 T CA -0.586 61.535 62.100 0.035 0.000 1.009 217 T CB 1.683 70.560 68.868 0.016 0.000 1.234 217 T HN 0.265 nan 8.240 nan 0.000 0.526 218 S N -0.245 115.472 115.700 0.029 0.000 2.500 218 S HA 0.045 4.516 4.470 0.000 0.000 0.239 218 S C 2.049 176.655 174.600 0.010 0.000 0.989 218 S CA 0.993 59.211 58.200 0.030 0.000 0.951 218 S CB -0.897 62.313 63.200 0.017 0.000 0.759 218 S HN 0.813 nan 8.310 nan 0.000 0.523 219 A N 0.808 123.622 122.820 -0.010 0.000 1.903 219 A HA 0.108 4.428 4.320 0.000 0.000 0.213 219 A C 1.296 178.830 177.584 -0.082 0.000 1.185 219 A CA 0.588 52.603 52.037 -0.036 0.000 0.628 219 A CB -0.901 18.078 19.000 -0.035 0.000 0.830 219 A HN 0.406 nan 8.150 nan 0.000 0.446 220 T N 2.415 116.897 114.554 -0.120 0.000 2.903 220 T HA 0.155 4.505 4.350 0.000 0.000 0.299 220 T C -0.082 174.381 174.700 -0.395 0.000 1.041 220 T CA 0.748 62.673 62.100 -0.292 0.000 1.138 220 T CB -0.087 68.552 68.868 -0.382 0.000 1.040 220 T HN 0.486 nan 8.240 nan 0.000 0.524 221 K N 2.414 122.514 120.400 -0.501 0.000 2.323 221 K HA 0.534 4.854 4.320 0.000 0.000 0.259 221 K C -1.189 174.918 176.600 -0.822 0.000 0.947 221 K CA -0.664 55.306 56.287 -0.528 0.000 0.819 221 K CB 1.384 33.665 32.500 -0.364 0.000 1.109 221 K HN 0.352 nan 8.250 nan 0.000 0.429 222 F N 2.235 121.904 119.950 -0.470 0.000 2.427 222 F HA 0.391 4.918 4.527 0.000 0.000 0.346 222 F C -0.469 175.033 175.800 -0.496 0.000 1.120 222 F CA -0.922 56.879 58.000 -0.331 0.000 1.033 222 F CB 0.879 39.793 39.000 -0.143 0.000 1.126 222 F HN 0.373 nan 8.300 nan 0.000 0.462 223 F N 4.694 124.748 119.950 0.173 0.000 2.325 223 F HA 0.490 5.018 4.527 0.000 0.000 0.369 223 F C -0.182 175.706 175.800 0.146 0.000 1.095 223 F CA -0.694 57.381 58.000 0.124 0.000 1.082 223 F CB 0.757 39.800 39.000 0.071 0.000 1.289 223 F HN 0.204 nan 8.300 nan 0.000 0.462 224 I N 3.815 124.539 120.570 0.257 0.000 2.390 224 I HA 0.240 4.411 4.170 0.000 0.000 0.283 224 I C -0.394 175.848 176.117 0.209 0.000 1.016 224 I CA -0.839 60.593 61.300 0.219 0.000 1.151 224 I CB 1.061 39.157 38.000 0.160 0.000 1.293 224 I HN 0.545 nan 8.210 nan 0.000 0.458 225 N N 5.161 124.006 118.700 0.242 0.000 2.725 225 N HA -0.157 4.583 4.740 0.000 0.000 0.251 225 N C -1.924 173.698 175.510 0.187 0.000 1.031 225 N CA 0.228 53.430 53.050 0.253 0.000 0.720 225 N CB -1.066 37.599 38.487 0.297 0.000 0.930 225 N HN 0.426 nan 8.380 nan 0.000 0.543 226 P HA -0.265 nan 4.420 nan 0.000 0.218 226 P C 1.647 179.006 177.300 0.098 0.000 1.154 226 P CA 2.292 65.477 63.100 0.142 0.000 0.872 226 P CB -0.142 31.643 31.700 0.142 0.000 0.790 227 T N -4.204 110.393 114.554 0.072 0.000 2.996 227 T HA -0.017 4.333 4.350 0.000 0.000 0.271 227 T C 1.625 176.370 174.700 0.075 0.000 1.126 227 T CA 1.529 63.660 62.100 0.052 0.000 1.103 227 T CB -1.276 67.603 68.868 0.019 0.000 0.870 227 T HN 0.338 nan 8.240 nan 0.000 0.528 228 G N 0.956 109.819 108.800 0.105 0.000 2.195 228 G HA2 -0.267 3.693 3.960 0.000 0.000 0.246 228 G HA3 -0.267 3.693 3.960 0.000 0.000 0.246 228 G C 0.150 175.135 174.900 0.142 0.000 0.984 228 G CA 0.207 45.369 45.100 0.104 0.000 0.633 228 G HN 0.964 nan 8.290 nan 0.000 0.525 229 R N -1.228 119.382 120.500 0.184 0.000 2.572 229 R HA 0.556 4.896 4.340 0.000 0.000 0.273 229 R C -1.976 174.509 176.300 0.309 0.000 1.168 229 R CA -0.883 55.376 56.100 0.265 0.000 1.021 229 R CB 0.485 30.889 30.300 0.174 0.000 1.249 229 R HN 0.378 nan 8.270 nan 0.000 0.423 230 F N 6.452 126.504 119.950 0.169 0.000 2.660 230 F HA 0.354 4.881 4.527 0.000 0.000 0.352 230 F C -0.872 174.713 175.800 -0.358 0.000 1.257 230 F CA -0.874 57.128 58.000 0.003 0.000 1.200 230 F CB 1.131 40.203 39.000 0.120 0.000 1.473 230 F HN 0.340 nan 8.300 nan 0.000 0.561 231 V N 3.825 123.703 119.914 -0.060 0.000 3.379 231 V HA 0.208 4.328 4.120 0.000 0.000 0.249 231 V C 0.921 176.999 176.094 -0.026 0.000 1.184 231 V CA 0.672 62.808 62.300 -0.273 0.000 1.106 231 V CB 0.332 32.072 31.823 -0.138 0.000 0.826 231 V HN 0.343 nan 8.190 nan 0.000 0.465 232 I N 0.882 121.532 120.570 0.133 0.000 2.315 232 I HA 0.642 4.813 4.170 0.000 0.000 0.291 232 I C 0.629 176.929 176.117 0.305 0.000 1.006 232 I CA 0.267 61.662 61.300 0.157 0.000 1.265 232 I CB 1.198 39.263 38.000 0.109 0.000 1.387 232 I HN 0.229 nan 8.210 nan 0.000 0.475 233 G N 3.054 112.011 108.800 0.261 0.000 2.846 233 G HA2 0.682 4.642 3.960 0.000 0.000 0.299 233 G HA3 0.682 4.642 3.960 0.000 0.000 0.299 233 G C -0.282 174.712 174.900 0.157 0.000 1.242 233 G CA -0.252 45.060 45.100 0.353 0.000 0.800 233 G HN 0.955 nan 8.290 nan 0.000 0.538 234 G N -0.406 108.470 108.800 0.127 0.000 2.749 234 G HA2 -0.059 3.901 3.960 0.000 0.000 0.242 234 G HA3 -0.059 3.901 3.960 0.000 0.000 0.242 234 G C -1.186 173.589 174.900 -0.208 0.000 1.364 234 G CA 0.304 45.314 45.100 -0.149 0.000 0.888 234 G HN 0.690 nan 8.290 nan 0.000 0.566 235 P HA -0.160 nan 4.420 nan 0.000 0.219 235 P C 1.994 179.252 177.300 -0.069 0.000 1.144 235 P CA 2.140 65.104 63.100 -0.226 0.000 0.806 235 P CB -0.043 31.488 31.700 -0.282 0.000 0.771 236 M N -1.254 118.335 119.600 -0.018 0.000 2.200 236 M HA -0.004 4.477 4.480 0.000 0.000 0.265 236 M C 1.828 178.133 176.300 0.008 0.000 1.066 236 M CA 2.302 57.616 55.300 0.024 0.000 1.127 236 M CB -0.570 32.061 32.600 0.051 0.000 1.379 236 M HN -0.093 nan 8.290 nan 0.000 0.420 237 G N -0.776 108.026 108.800 0.004 0.000 2.744 237 G HA2 -0.004 3.956 3.960 0.000 0.000 0.211 237 G HA3 -0.004 3.956 3.960 0.000 0.000 0.211 237 G C -0.691 174.181 174.900 -0.048 0.000 1.146 237 G CA 0.132 45.230 45.100 -0.002 0.000 0.787 237 G HN 0.475 nan 8.290 nan 0.000 0.534 238 D N -1.506 118.844 120.400 -0.083 0.000 2.937 238 D HA 0.206 4.846 4.640 0.000 0.000 0.215 238 D C -0.854 175.344 176.300 -0.169 0.000 1.274 238 D CA -0.623 53.304 54.000 -0.123 0.000 0.869 238 D CB 1.210 41.918 40.800 -0.153 0.000 1.675 238 D HN -0.018 nan 8.370 nan 0.000 0.538 239 C N 3.439 122.641 119.300 -0.162 0.000 2.648 239 C HA 0.720 5.180 4.460 0.000 0.000 0.415 239 C C 1.005 175.830 174.990 -0.275 0.000 1.366 239 C CA 0.126 59.001 59.018 -0.239 0.000 1.756 239 C CB -1.305 26.286 27.740 -0.248 0.000 2.549 239 C HN 0.552 nan 8.230 nan 0.000 0.597 240 G N 6.106 114.711 108.800 -0.324 0.000 2.356 240 G HA2 0.615 4.576 3.960 0.000 0.000 0.322 240 G HA3 0.615 4.576 3.960 0.000 0.000 0.322 240 G C -1.285 173.450 174.900 -0.275 0.000 1.125 240 G CA -0.281 44.667 45.100 -0.252 0.000 0.885 240 G HN 0.630 nan 8.290 nan 0.000 0.467 241 L N 0.649 121.781 121.223 -0.151 0.000 2.393 241 L HA 0.591 4.931 4.340 0.000 0.000 0.260 241 L C 0.482 177.335 176.870 -0.027 0.000 1.002 241 L CA -0.573 54.209 54.840 -0.096 0.000 0.818 241 L CB 2.238 44.251 42.059 -0.077 0.000 1.369 241 L HN 0.509 nan 8.230 nan 0.000 0.412 242 T N 1.544 116.100 114.554 0.003 0.000 2.907 242 T HA 0.463 4.814 4.350 0.000 0.000 0.298 242 T C 0.672 175.366 174.700 -0.010 0.000 1.017 242 T CA 0.684 62.789 62.100 0.008 0.000 1.118 242 T CB 0.549 69.430 68.868 0.021 0.000 0.948 242 T HN 1.055 nan 8.240 nan 0.000 0.531 243 G N 2.589 111.377 108.800 -0.021 0.000 2.246 243 G HA2 -0.242 3.718 3.960 0.000 0.000 0.273 243 G HA3 -0.242 3.718 3.960 0.000 0.000 0.273 243 G C 0.755 175.608 174.900 -0.079 0.000 1.055 243 G CA -0.289 44.773 45.100 -0.062 0.000 0.851 243 G HN 0.619 nan 8.290 nan 0.000 0.500 244 R N -1.055 119.409 120.500 -0.060 0.000 2.508 244 R HA 0.206 4.547 4.340 0.000 0.000 0.300 244 R C 1.156 177.408 176.300 -0.079 0.000 0.970 244 R CA -0.044 56.017 56.100 -0.065 0.000 1.102 244 R CB 0.551 30.831 30.300 -0.033 0.000 1.246 244 R HN 0.227 nan 8.270 nan 0.000 0.539 245 K N 0.779 121.127 120.400 -0.087 0.000 2.618 245 K HA 0.336 4.657 4.320 0.000 0.000 0.207 245 K C 1.323 177.856 176.600 -0.111 0.000 1.058 245 K CA -0.148 56.085 56.287 -0.089 0.000 1.086 245 K CB -0.066 32.395 32.500 -0.065 0.000 0.827 245 K HN -0.031 nan 8.250 nan 0.000 0.481 246 I N 0.601 121.058 120.570 -0.190 0.000 2.130 246 I HA -0.425 3.745 4.170 0.000 0.000 0.241 246 I C 1.331 177.344 176.117 -0.173 0.000 1.023 246 I CA 1.415 62.530 61.300 -0.307 0.000 1.293 246 I CB -0.045 37.654 38.000 -0.502 0.000 1.001 246 I HN 0.270 nan 8.210 nan 0.000 0.407 247 I N 0.085 120.584 120.570 -0.118 0.000 2.233 247 I HA -0.181 3.989 4.170 0.000 0.000 0.243 247 I C 2.678 178.840 176.117 0.075 0.000 1.093 247 I CA 1.650 62.968 61.300 0.029 0.000 1.380 247 I CB -1.391 36.611 38.000 0.003 0.000 1.067 247 I HN 0.274 nan 8.210 nan 0.000 0.413 248 V N -0.193 119.744 119.914 0.037 0.000 2.759 248 V HA -0.184 3.936 4.120 0.000 0.000 0.256 248 V C 1.929 178.143 176.094 0.201 0.000 1.080 248 V CA 1.872 64.218 62.300 0.076 0.000 1.101 248 V CB -0.598 31.248 31.823 0.039 0.000 0.698 248 V HN 0.213 nan 8.190 nan 0.000 0.477 249 D N 0.952 121.439 120.400 0.144 0.000 2.219 249 D HA -0.059 4.582 4.640 0.000 0.000 0.205 249 D C 2.145 178.538 176.300 0.157 0.000 0.970 249 D CA 1.964 56.101 54.000 0.228 0.000 0.851 249 D CB 0.121 40.962 40.800 0.069 0.000 0.943 249 D HN 0.823 nan 8.370 nan 0.000 0.488 250 T N -2.362 112.238 114.554 0.078 0.000 3.608 250 T HA 0.018 4.369 4.350 0.000 0.000 0.213 250 T C 1.195 175.811 174.700 -0.140 0.000 0.897 250 T CA 0.060 62.126 62.100 -0.056 0.000 1.533 250 T CB -0.348 68.572 68.868 0.087 0.000 1.504 250 T HN 0.003 nan 8.240 nan 0.000 0.446 251 Y N 0.838 121.363 120.300 0.374 0.000 2.707 251 Y HA 0.586 5.136 4.550 0.001 0.000 0.249 251 Y C 1.682 177.698 175.900 0.193 0.000 1.166 251 Y CA -0.638 57.638 58.100 0.292 0.000 1.184 251 Y CB 0.519 39.113 38.460 0.224 0.000 1.240 251 Y HN 0.708 nan 8.280 nan 0.000 0.547 252 G N 0.349 109.307 108.800 0.264 0.000 2.168 252 G HA2 -0.132 3.828 3.960 0.000 0.000 0.263 252 G HA3 -0.132 3.828 3.960 0.000 0.000 0.263 252 G C 1.262 176.310 174.900 0.247 0.000 0.977 252 G CA 0.613 45.839 45.100 0.210 0.000 0.659 252 G HN 1.310 nan 8.290 nan 0.000 0.533 253 G N -1.843 107.108 108.800 0.252 0.000 2.179 253 G HA2 -0.129 3.831 3.960 0.000 0.000 0.220 253 G HA3 -0.129 3.831 3.960 0.000 0.000 0.220 253 G C 1.028 176.144 174.900 0.360 0.000 0.990 253 G CA 1.355 46.587 45.100 0.220 0.000 0.646 253 G HN 1.358 nan 8.290 nan 0.000 0.517 254 M N 1.261 121.052 119.600 0.318 0.000 2.099 254 M HA 0.599 5.079 4.480 0.000 0.000 0.262 254 M C 1.801 177.868 176.300 -0.390 0.000 1.067 254 M CA 2.504 57.727 55.300 -0.129 0.000 1.124 254 M CB -0.460 31.937 32.600 -0.338 0.000 1.353 254 M HN 0.962 nan 8.290 nan 0.000 0.410 255 A N -0.518 122.007 122.820 -0.491 0.000 2.298 255 A HA 0.652 4.973 4.320 0.000 0.000 0.302 255 A C 0.038 177.413 177.584 -0.348 0.000 1.177 255 A CA -0.658 50.927 52.037 -0.754 0.000 0.912 255 A CB 0.392 18.684 19.000 -1.179 0.000 1.331 255 A HN 0.406 nan 8.150 nan 0.000 0.504 256 R N -1.559 118.651 120.500 -0.484 0.000 2.541 256 R HA 0.614 4.955 4.340 0.000 0.000 0.254 256 R C -0.823 175.415 176.300 -0.104 0.000 1.130 256 R CA -0.113 55.677 56.100 -0.517 0.000 1.152 256 R CB 0.761 30.243 30.300 -1.364 0.000 1.222 256 R HN 0.887 nan 8.270 nan 0.000 0.579 257 H N -1.961 117.155 119.070 0.077 0.000 3.038 257 H HA 0.286 4.842 4.556 0.000 0.000 0.362 257 H C 0.161 175.740 175.328 0.418 0.000 1.167 257 H CA -0.283 55.978 56.048 0.356 0.000 1.197 257 H CB 1.999 31.857 29.762 0.159 0.000 1.840 257 H HN 0.692 nan 8.280 nan 0.000 0.540 258 G N 0.982 110.139 108.800 0.596 0.000 2.662 258 G HA2 0.338 4.299 3.960 0.000 0.000 0.212 258 G HA3 0.338 4.299 3.960 0.000 0.000 0.212 258 G C 0.978 176.040 174.900 0.269 0.000 1.141 258 G CA 0.363 45.665 45.100 0.338 0.000 0.797 258 G HN 1.133 nan 8.290 nan 0.000 0.531 259 G N -1.431 107.598 108.800 0.382 0.000 2.175 259 G HA2 0.082 4.043 3.960 0.000 0.000 0.182 259 G HA3 0.082 4.043 3.960 0.000 0.000 0.182 259 G C 0.521 175.444 174.900 0.039 0.000 1.003 259 G CA 0.086 45.233 45.100 0.078 0.000 0.666 259 G HN 1.008 nan 8.290 nan 0.000 0.506 260 G N 0.287 109.164 108.800 0.128 0.000 2.322 260 G HA2 0.795 4.755 3.960 0.000 0.000 0.309 260 G HA3 0.795 4.755 3.960 0.000 0.000 0.309 260 G C 0.368 175.225 174.900 -0.072 0.000 1.121 260 G CA 0.812 45.932 45.100 0.034 0.000 0.886 260 G HN 1.326 nan 8.290 nan 0.000 0.447 261 A N 1.725 124.464 122.820 -0.134 0.000 2.272 261 A HA 0.763 5.083 4.320 0.000 0.000 0.275 261 A C 0.291 177.795 177.584 -0.134 0.000 1.096 261 A CA -0.368 51.515 52.037 -0.256 0.000 0.822 261 A CB 0.571 19.485 19.000 -0.142 0.000 1.088 261 A HN 0.538 nan 8.150 nan 0.000 0.495 262 F N 0.012 119.858 119.950 -0.173 0.000 2.390 262 F HA 0.143 4.670 4.527 0.000 0.000 0.281 262 F C 1.624 177.346 175.800 -0.131 0.000 1.016 262 F CA 0.023 57.880 58.000 -0.240 0.000 1.286 262 F CB -1.235 37.512 39.000 -0.422 0.000 1.134 262 F HN 0.355 nan 8.300 nan 0.000 0.597 263 S N 0.228 116.044 115.700 0.193 0.000 2.558 263 S HA 0.342 4.812 4.470 0.000 0.000 0.291 263 S C 1.325 175.944 174.600 0.031 0.000 1.306 263 S CA 0.777 59.049 58.200 0.119 0.000 1.056 263 S CB 0.060 63.342 63.200 0.136 0.000 0.836 263 S HN 0.796 nan 8.310 nan 0.000 0.504 264 G N 2.113 110.916 108.800 0.005 0.000 2.195 264 G HA2 -0.227 3.734 3.960 0.000 0.000 0.246 264 G HA3 -0.227 3.734 3.960 0.000 0.000 0.246 264 G C -0.270 174.592 174.900 -0.063 0.000 0.984 264 G CA 0.049 45.138 45.100 -0.017 0.000 0.633 264 G HN 0.663 nan 8.290 nan 0.000 0.525 265 K N 1.353 121.683 120.400 -0.117 0.000 2.270 265 K HA 0.542 4.862 4.320 0.000 0.000 0.255 265 K C -0.376 176.069 176.600 -0.258 0.000 0.936 265 K CA -0.434 55.758 56.287 -0.159 0.000 0.809 265 K CB 1.889 34.297 32.500 -0.153 0.000 1.131 265 K HN 0.382 nan 8.250 nan 0.000 0.427 266 D N 1.342 121.617 120.400 -0.208 0.000 2.371 266 D HA 0.058 4.698 4.640 0.000 0.000 0.242 266 D C -1.805 174.324 176.300 -0.284 0.000 1.218 266 D CA -1.448 52.414 54.000 -0.229 0.000 0.945 266 D CB 0.426 41.148 40.800 -0.129 0.000 1.137 266 D HN 0.133 nan 8.370 nan 0.000 0.464 267 P HA -0.161 nan 4.420 nan 0.000 0.221 267 P C 1.206 178.337 177.300 -0.281 0.000 1.145 267 P CA 1.384 64.319 63.100 -0.275 0.000 0.795 267 P CB -0.164 31.443 31.700 -0.154 0.000 0.775 268 S N -1.652 113.905 115.700 -0.239 0.000 2.584 268 S HA -0.074 4.396 4.470 0.000 0.000 0.240 268 S C 0.797 175.279 174.600 -0.197 0.000 0.975 268 S CA 0.579 58.644 58.200 -0.224 0.000 0.949 268 S CB -0.905 62.236 63.200 -0.098 0.000 0.761 268 S HN 0.017 nan 8.310 nan 0.000 0.536 269 K N 2.196 122.461 120.400 -0.225 0.000 2.266 269 K HA 0.336 4.657 4.320 0.000 0.000 0.274 269 K C 1.068 177.496 176.600 -0.286 0.000 1.090 269 K CA -0.053 56.103 56.287 -0.219 0.000 0.925 269 K CB 1.244 33.627 32.500 -0.194 0.000 1.225 269 K HN 0.145 nan 8.250 nan 0.000 0.458 270 V N -0.372 119.347 119.914 -0.324 0.000 2.527 270 V HA -0.310 3.810 4.120 0.000 0.000 0.255 270 V C 1.297 177.216 176.094 -0.292 0.000 1.081 270 V CA 1.648 63.695 62.300 -0.423 0.000 1.092 270 V CB -0.338 31.062 31.823 -0.704 0.000 0.673 270 V HN 0.598 nan 8.190 nan 0.000 0.470 271 D N 0.486 120.767 120.400 -0.197 0.000 2.149 271 D HA -0.192 4.448 4.640 0.000 0.000 0.198 271 D C 2.315 178.560 176.300 -0.091 0.000 0.990 271 D CA 2.164 56.115 54.000 -0.082 0.000 0.839 271 D CB -0.084 40.691 40.800 -0.041 0.000 0.948 271 D HN 0.619 nan 8.370 nan 0.000 0.460 272 R N 0.179 120.475 120.500 -0.340 0.000 2.123 272 R HA -0.024 4.316 4.340 0.000 0.000 0.209 272 R C 2.321 177.888 176.300 -1.222 0.000 1.078 272 R CA 1.159 56.744 56.100 -0.858 0.000 1.028 272 R CB 0.089 29.900 30.300 -0.816 0.000 0.939 272 R HN 0.120 nan 8.270 nan 0.000 0.463 273 S N 0.305 115.573 115.700 -0.720 0.000 2.371 273 S HA 0.021 4.491 4.470 0.000 0.000 0.224 273 S C 2.132 176.543 174.600 -0.316 0.000 1.029 273 S CA 0.712 58.607 58.200 -0.508 0.000 0.978 273 S CB -0.097 62.893 63.200 -0.349 0.000 0.833 273 S HN 0.399 nan 8.310 nan 0.000 0.466 274 A N 1.698 124.360 122.820 -0.264 0.000 2.014 274 A HA 0.514 4.834 4.320 0.000 0.000 0.218 274 A C 2.381 179.947 177.584 -0.030 0.000 1.163 274 A CA 1.220 53.214 52.037 -0.072 0.000 0.652 274 A CB -1.144 17.856 19.000 0.001 0.000 0.808 274 A HN 0.730 nan 8.150 nan 0.000 0.449 275 A N -0.653 122.093 122.820 -0.122 0.000 1.841 275 A HA -0.011 4.309 4.320 0.000 0.000 0.214 275 A C 2.060 179.689 177.584 0.075 0.000 1.195 275 A CA 1.452 53.497 52.037 0.013 0.000 0.611 275 A CB -0.862 18.160 19.000 0.037 0.000 0.835 275 A HN 0.474 nan 8.150 nan 0.000 0.443 276 Y N -0.032 120.087 120.300 -0.301 0.000 2.081 276 Y HA -0.187 4.363 4.550 0.000 0.000 0.280 276 Y C 3.060 178.896 175.900 -0.107 0.000 1.163 276 Y CA 0.472 58.324 58.100 -0.413 0.000 1.135 276 Y CB -1.451 36.474 38.460 -0.890 0.000 0.970 276 Y HN 0.343 nan 8.280 nan 0.000 0.498 277 A N -0.025 122.849 122.820 0.090 0.000 1.978 277 A HA -0.120 4.200 4.320 0.000 0.000 0.220 277 A C 2.508 180.155 177.584 0.104 0.000 1.170 277 A CA 1.943 54.047 52.037 0.112 0.000 0.636 277 A CB -1.045 17.998 19.000 0.072 0.000 0.810 277 A HN 0.405 nan 8.150 nan 0.000 0.448 278 A N 0.114 122.977 122.820 0.072 0.000 1.929 278 A HA -0.057 4.263 4.320 0.000 0.000 0.216 278 A C 2.149 179.747 177.584 0.024 0.000 1.176 278 A CA 1.674 53.733 52.037 0.037 0.000 0.628 278 A CB -0.385 18.661 19.000 0.076 0.000 0.816 278 A HN 0.612 nan 8.150 nan 0.000 0.444 279 R N -1.825 118.694 120.500 0.031 0.000 2.115 279 R HA -0.158 4.183 4.340 0.000 0.000 0.230 279 R C 1.918 178.248 176.300 0.049 0.000 1.111 279 R CA 1.804 57.867 56.100 -0.061 0.000 0.976 279 R CB -0.796 29.235 30.300 -0.450 0.000 0.870 279 R HN 0.480 nan 8.270 nan 0.000 0.445 280 Y N 0.879 121.178 120.300 -0.003 0.000 2.097 280 Y HA -0.227 4.323 4.550 0.001 0.000 0.282 280 Y C 2.148 177.962 175.900 -0.143 0.000 1.152 280 Y CA 2.053 60.157 58.100 0.006 0.000 1.136 280 Y CB -0.501 37.998 38.460 0.066 0.000 0.975 280 Y HN 0.034 nan 8.280 nan 0.000 0.498 281 V N -0.059 119.622 119.914 -0.388 0.000 2.453 281 V HA -0.037 4.083 4.120 0.000 0.000 0.247 281 V C 2.237 178.137 176.094 -0.324 0.000 1.048 281 V CA 1.758 63.630 62.300 -0.714 0.000 1.049 281 V CB -1.365 29.793 31.823 -1.108 0.000 0.672 281 V HN 0.428 nan 8.190 nan 0.000 0.457 282 A N 0.317 123.014 122.820 -0.206 0.000 1.865 282 A HA -0.228 4.092 4.320 0.000 0.000 0.217 282 A C 2.422 179.914 177.584 -0.152 0.000 1.191 282 A CA 2.386 54.333 52.037 -0.150 0.000 0.623 282 A CB -0.826 18.102 19.000 -0.119 0.000 0.826 282 A HN 0.604 nan 8.150 nan 0.000 0.444 283 K N -0.580 119.742 120.400 -0.131 0.000 2.009 283 K HA -0.169 4.151 4.320 0.000 0.000 0.210 283 K C 1.876 178.404 176.600 -0.120 0.000 1.049 283 K CA 1.480 57.705 56.287 -0.104 0.000 0.929 283 K CB -0.292 32.183 32.500 -0.041 0.000 0.714 283 K HN 0.464 nan 8.250 nan 0.000 0.440 284 N N 0.882 119.478 118.700 -0.174 0.000 2.272 284 N HA -0.153 4.587 4.740 0.000 0.000 0.185 284 N C 1.866 177.309 175.510 -0.112 0.000 1.014 284 N CA 1.035 53.984 53.050 -0.168 0.000 0.870 284 N CB -0.070 38.260 38.487 -0.262 0.000 0.975 284 N HN 0.259 nan 8.380 nan 0.000 0.433 285 I N 0.070 120.577 120.570 -0.105 0.000 2.233 285 I HA -0.185 3.985 4.170 0.000 0.000 0.243 285 I C 2.166 178.235 176.117 -0.081 0.000 1.093 285 I CA 0.578 61.830 61.300 -0.080 0.000 1.380 285 I CB -0.081 37.876 38.000 -0.072 0.000 1.067 285 I HN -0.120 nan 8.210 nan 0.000 0.413 286 V N 0.943 120.802 119.914 -0.090 0.000 2.358 286 V HA -0.274 3.846 4.120 0.000 0.000 0.246 286 V C 2.686 178.741 176.094 -0.066 0.000 1.047 286 V CA 1.949 64.201 62.300 -0.080 0.000 1.035 286 V CB -0.897 30.866 31.823 -0.100 0.000 0.658 286 V HN 0.480 nan 8.190 nan 0.000 0.452 287 A N 0.114 122.893 122.820 -0.069 0.000 1.908 287 A HA -0.140 4.181 4.320 0.000 0.000 0.218 287 A C 2.310 179.860 177.584 -0.057 0.000 1.181 287 A CA 1.974 53.977 52.037 -0.056 0.000 0.627 287 A CB -0.758 18.208 19.000 -0.057 0.000 0.818 287 A HN 0.609 nan 8.150 nan 0.000 0.445 288 A N -1.603 121.174 122.820 -0.072 0.000 2.216 288 A HA 0.342 4.662 4.320 0.000 0.000 0.214 288 A C 1.943 179.491 177.584 -0.061 0.000 1.160 288 A CA 1.372 53.363 52.037 -0.077 0.000 0.725 288 A CB -1.229 17.706 19.000 -0.108 0.000 0.784 288 A HN 1.981 nan 8.150 nan 0.000 0.472 289 G N -1.275 107.494 108.800 -0.052 0.000 2.168 289 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 289 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 289 G C 0.647 175.524 174.900 -0.038 0.000 0.997 289 G CA 0.594 45.670 45.100 -0.040 0.000 0.708 289 G HN 0.532 nan 8.290 nan 0.000 0.520 290 L N -0.536 120.660 121.223 -0.045 0.000 2.492 290 L HA 0.531 4.871 4.340 0.000 0.000 0.223 290 L C 1.393 178.245 176.870 -0.030 0.000 1.132 290 L CA 1.019 55.836 54.840 -0.039 0.000 0.850 290 L CB -0.108 41.924 42.059 -0.046 0.000 0.966 290 L HN 0.753 nan 8.230 nan 0.000 0.454 291 A N -1.565 121.235 122.820 -0.032 0.000 2.599 291 A HA 0.320 4.641 4.320 0.000 0.000 0.294 291 A C -0.592 176.977 177.584 -0.025 0.000 1.055 291 A CA -0.635 51.390 52.037 -0.020 0.000 0.683 291 A CB 0.684 19.673 19.000 -0.018 0.000 1.278 291 A HN -0.067 nan 8.150 nan 0.000 0.412 292 D N 0.210 120.605 120.400 -0.008 0.000 2.234 292 D HA 0.066 4.707 4.640 0.000 0.000 0.205 292 D C 0.581 176.850 176.300 -0.053 0.000 0.962 292 D CA 1.571 55.557 54.000 -0.023 0.000 0.855 292 D CB 0.149 40.944 40.800 -0.009 0.000 0.951 292 D HN 0.664 nan 8.370 nan 0.000 0.500 293 R N -0.400 120.089 120.500 -0.017 0.000 2.563 293 R HA 0.538 4.878 4.340 0.000 0.000 0.262 293 R C -1.194 175.183 176.300 0.128 0.000 1.128 293 R CA -0.933 55.126 56.100 -0.069 0.000 0.969 293 R CB 0.590 30.811 30.300 -0.130 0.000 1.251 293 R HN 0.067 nan 8.270 nan 0.000 0.442 294 C N -0.044 119.244 119.300 -0.021 0.000 2.880 294 C HA 0.669 5.129 4.460 0.000 0.000 0.320 294 C C -0.730 174.291 174.990 0.051 0.000 1.176 294 C CA -0.631 58.415 59.018 0.048 0.000 1.390 294 C CB 1.922 29.627 27.740 -0.059 0.000 1.846 294 C HN 1.055 nan 8.230 nan 0.000 0.478 295 E N 2.468 122.734 120.200 0.111 0.000 2.151 295 E HA 0.627 4.978 4.350 0.000 0.000 0.275 295 E C -0.737 175.924 176.600 0.103 0.000 0.936 295 E CA -0.552 55.986 56.400 0.231 0.000 0.777 295 E CB 1.203 31.060 29.700 0.261 0.000 1.108 295 E HN 0.661 nan 8.360 nan 0.000 0.401 296 I N 2.825 123.482 120.570 0.146 0.000 2.648 296 I HA 0.302 4.472 4.170 0.000 0.000 0.304 296 I C -0.363 175.846 176.117 0.154 0.000 1.009 296 I CA -0.400 60.954 61.300 0.091 0.000 1.114 296 I CB 1.839 39.847 38.000 0.012 0.000 1.293 296 I HN 0.605 nan 8.210 nan 0.000 0.449 297 Q N 4.697 124.506 119.800 0.014 0.000 2.263 297 Q HA 0.553 4.893 4.340 0.000 0.000 0.262 297 Q C -1.885 173.998 176.000 -0.195 0.000 0.984 297 Q CA -0.474 55.210 55.803 -0.198 0.000 0.813 297 Q CB 2.683 31.220 28.738 -0.334 0.000 1.299 297 Q HN 0.530 nan 8.270 nan 0.000 0.428 298 V N 0.264 120.056 119.914 -0.204 0.000 2.960 298 V HA 0.954 5.074 4.120 0.000 0.000 0.315 298 V C -0.508 175.467 176.094 -0.197 0.000 1.087 298 V CA -0.612 61.568 62.300 -0.200 0.000 0.982 298 V CB 1.729 33.462 31.823 -0.150 0.000 1.039 298 V HN 0.803 nan 8.190 nan 0.000 0.437 299 S N 1.066 116.604 115.700 -0.270 0.000 2.546 299 S HA 0.883 5.353 4.470 0.000 0.000 0.274 299 S C -1.562 172.915 174.600 -0.205 0.000 1.121 299 S CA -0.606 57.520 58.200 -0.123 0.000 0.887 299 S CB 1.782 64.913 63.200 -0.114 0.000 1.094 299 S HN 0.786 nan 8.310 nan 0.000 0.474 300 Y N -0.042 120.230 120.300 -0.047 0.000 2.665 300 Y HA 0.837 5.387 4.550 0.001 0.000 0.336 300 Y C 0.055 175.941 175.900 -0.023 0.000 1.085 300 Y CA -0.896 57.187 58.100 -0.029 0.000 1.096 300 Y CB 1.944 40.389 38.460 -0.025 0.000 1.301 300 Y HN 1.112 nan 8.280 nan 0.000 0.493 301 A N 1.212 124.143 122.820 0.184 0.000 2.343 301 A HA 0.557 4.877 4.320 0.000 0.000 0.308 301 A C -0.843 176.789 177.584 0.080 0.000 1.092 301 A CA -0.766 51.326 52.037 0.091 0.000 0.751 301 A CB 0.593 19.625 19.000 0.053 0.000 1.203 301 A HN 0.821 nan 8.150 nan 0.000 0.452 302 I N 2.388 122.985 120.570 0.046 0.000 3.017 302 I HA 0.164 4.334 4.170 0.000 0.000 0.310 302 I C 1.447 177.580 176.117 0.025 0.000 1.220 302 I CA 2.325 63.640 61.300 0.025 0.000 1.450 302 I CB 0.660 38.665 38.000 0.009 0.000 1.317 302 I HN 1.460 nan 8.210 nan 0.000 0.570 303 G N 4.847 113.659 108.800 0.020 0.000 2.228 303 G HA2 -0.253 3.707 3.960 0.000 0.000 0.270 303 G HA3 -0.253 3.707 3.960 0.000 0.000 0.270 303 G C 0.106 175.020 174.900 0.024 0.000 0.976 303 G CA 0.356 45.465 45.100 0.014 0.000 0.636 303 G HN 0.646 nan 8.290 nan 0.000 0.542 304 V N 0.542 120.485 119.914 0.049 0.000 2.427 304 V HA 0.695 4.815 4.120 0.000 0.000 0.286 304 V C 1.278 177.436 176.094 0.106 0.000 1.034 304 V CA 0.278 62.615 62.300 0.061 0.000 0.893 304 V CB 1.373 33.233 31.823 0.061 0.000 0.982 304 V HN 0.635 nan 8.190 nan 0.000 0.452 305 A N 3.557 126.432 122.820 0.092 0.000 1.975 305 A HA 0.099 4.419 4.320 0.000 0.000 0.215 305 A C 1.098 178.780 177.584 0.164 0.000 1.170 305 A CA 0.497 52.615 52.037 0.134 0.000 0.656 305 A CB -0.061 18.992 19.000 0.088 0.000 0.821 305 A HN 0.767 nan 8.150 nan 0.000 0.449 306 E N 1.159 121.418 120.200 0.099 0.000 2.194 306 E HA 0.385 4.735 4.350 0.000 0.000 0.284 306 E C -2.636 173.959 176.600 -0.007 0.000 1.035 306 E CA -2.629 53.804 56.400 0.054 0.000 0.836 306 E CB 0.416 30.129 29.700 0.023 0.000 1.070 306 E HN 0.118 nan 8.360 nan 0.000 0.401 307 P HA -0.090 nan 4.420 nan 0.000 0.263 307 P C 0.336 177.487 177.300 -0.248 0.000 1.168 307 P CA 0.469 63.307 63.100 -0.436 0.000 0.759 307 P CB 0.599 32.001 31.700 -0.498 0.000 0.782 308 T N -1.226 113.180 114.554 -0.246 0.000 3.067 308 T HA 0.107 4.458 4.350 0.000 0.000 0.261 308 T C 0.625 175.246 174.700 -0.131 0.000 1.110 308 T CA 0.620 62.642 62.100 -0.131 0.000 1.113 308 T CB -0.141 68.680 68.868 -0.080 0.000 0.917 308 T HN 0.549 nan 8.240 nan 0.000 0.499 309 S N -0.227 115.361 115.700 -0.186 0.000 2.552 309 S HA 0.671 5.142 4.470 0.000 0.000 0.272 309 S C -1.870 172.629 174.600 -0.167 0.000 1.150 309 S CA -1.120 56.994 58.200 -0.143 0.000 0.849 309 S CB 1.262 64.394 63.200 -0.114 0.000 1.113 309 S HN 0.338 nan 8.310 nan 0.000 0.458 310 I N 3.013 123.515 120.570 -0.113 0.000 2.775 310 I HA 0.586 4.756 4.170 0.000 0.000 0.295 310 I C -1.034 175.048 176.117 -0.060 0.000 1.287 310 I CA -0.594 60.650 61.300 -0.094 0.000 1.029 310 I CB 2.371 40.329 38.000 -0.070 0.000 1.282 310 I HN 0.884 nan 8.210 nan 0.000 0.426 311 M N 6.895 126.467 119.600 -0.048 0.000 2.325 311 M HA 0.488 4.968 4.480 0.000 0.000 0.285 311 M C -2.230 174.057 176.300 -0.022 0.000 1.119 311 M CA -0.628 54.655 55.300 -0.029 0.000 0.959 311 M CB 2.215 34.804 32.600 -0.019 0.000 1.737 311 M HN 0.418 nan 8.290 nan 0.000 0.486 312 V N 2.371 122.262 119.914 -0.037 0.000 2.459 312 V HA 0.818 4.938 4.120 0.000 0.000 0.295 312 V C -1.173 174.850 176.094 -0.119 0.000 1.029 312 V CA -0.167 62.098 62.300 -0.058 0.000 0.874 312 V CB 1.658 33.453 31.823 -0.047 0.000 0.985 312 V HN 0.975 nan 8.190 nan 0.000 0.438 313 E N 3.629 123.707 120.200 -0.203 0.000 2.155 313 E HA 0.544 4.894 4.350 0.000 0.000 0.264 313 E C 0.440 176.660 176.600 -0.634 0.000 0.886 313 E CA 0.137 56.281 56.400 -0.428 0.000 0.752 313 E CB 1.829 31.204 29.700 -0.541 0.000 1.133 313 E HN 0.935 nan 8.360 nan 0.000 0.414 314 T N 1.713 115.992 114.554 -0.459 0.000 3.054 314 T HA 0.163 4.514 4.350 0.000 0.000 0.255 314 T C 0.313 174.998 174.700 -0.026 0.000 1.035 314 T CA -0.201 61.763 62.100 -0.225 0.000 0.941 314 T CB -0.763 68.060 68.868 -0.075 0.000 1.026 314 T HN 0.523 nan 8.240 nan 0.000 0.533 315 F N 1.857 121.799 119.950 -0.013 0.000 3.090 315 F HA -0.141 4.386 4.527 0.000 0.000 0.282 315 F C 1.664 177.452 175.800 -0.019 0.000 0.923 315 F CA 0.575 58.564 58.000 -0.017 0.000 0.977 315 F CB -2.490 36.499 39.000 -0.019 0.000 0.954 315 F HN 0.544 nan 8.300 nan 0.000 0.695 316 G N -0.950 107.899 108.800 0.082 0.000 2.284 316 G HA2 -0.427 3.533 3.960 0.000 0.000 0.261 316 G HA3 -0.427 3.533 3.960 0.000 0.000 0.261 316 G C 0.992 175.925 174.900 0.054 0.000 0.997 316 G CA 1.012 46.145 45.100 0.055 0.000 0.621 316 G HN 1.272 nan 8.290 nan 0.000 0.534 317 T N 0.701 115.308 114.554 0.088 0.000 3.227 317 T HA 0.267 4.618 4.350 0.000 0.000 0.257 317 T C 1.035 175.754 174.700 0.032 0.000 1.162 317 T CA 1.135 63.272 62.100 0.060 0.000 1.051 317 T CB -0.306 68.608 68.868 0.077 0.000 0.953 317 T HN 0.893 nan 8.240 nan 0.000 0.535 318 E N 0.727 120.939 120.200 0.019 0.000 2.392 318 E HA 0.123 4.473 4.350 0.000 0.000 0.259 318 E C 0.067 176.666 176.600 -0.002 0.000 1.108 318 E CA -0.623 55.777 56.400 -0.001 0.000 0.916 318 E CB 0.715 30.407 29.700 -0.014 0.000 0.989 318 E HN 0.077 nan 8.360 nan 0.000 0.432 319 K N 0.683 121.078 120.400 -0.008 0.000 2.402 319 K HA 0.186 4.507 4.320 0.000 0.000 0.203 319 K C 0.148 176.743 176.600 -0.008 0.000 1.077 319 K CA 0.195 56.477 56.287 -0.007 0.000 1.051 319 K CB 0.834 33.327 32.500 -0.010 0.000 0.907 319 K HN 0.521 nan 8.250 nan 0.000 0.554 320 V N -0.885 119.023 119.914 -0.010 0.000 2.709 320 V HA 0.573 4.693 4.120 0.000 0.000 0.308 320 V C -3.019 173.070 176.094 -0.008 0.000 1.062 320 V CA -3.003 59.292 62.300 -0.008 0.000 0.901 320 V CB 2.266 34.084 31.823 -0.009 0.000 1.003 320 V HN -0.198 nan 8.190 nan 0.000 0.425 321 P HA 0.089 nan 4.420 nan 0.000 0.260 321 P C 1.216 178.511 177.300 -0.008 0.000 1.172 321 P CA 0.747 63.843 63.100 -0.006 0.000 0.760 321 P CB 0.673 32.370 31.700 -0.004 0.000 0.773 322 S N 3.179 118.870 115.700 -0.014 0.000 2.399 322 S HA -0.338 4.132 4.470 0.000 0.000 0.235 322 S C 1.659 176.253 174.600 -0.009 0.000 1.063 322 S CA 1.763 59.951 58.200 -0.019 0.000 1.070 322 S CB -0.876 62.306 63.200 -0.029 0.000 0.904 322 S HN 0.713 nan 8.310 nan 0.000 0.456 323 E N 2.369 122.565 120.200 -0.006 0.000 2.072 323 E HA -0.411 3.939 4.350 0.000 0.000 0.218 323 E C 2.303 178.908 176.600 0.008 0.000 1.051 323 E CA 2.134 58.534 56.400 -0.000 0.000 0.880 323 E CB -0.590 29.110 29.700 0.000 0.000 0.783 323 E HN 0.841 nan 8.360 nan 0.000 0.473 324 Q N 0.361 120.166 119.800 0.009 0.000 2.224 324 Q HA -0.152 4.188 4.340 0.000 0.000 0.203 324 Q C 2.388 178.402 176.000 0.023 0.000 0.970 324 Q CA 1.358 57.172 55.803 0.018 0.000 0.865 324 Q CB -0.311 28.435 28.738 0.015 0.000 0.922 324 Q HN 0.410 nan 8.270 nan 0.000 0.445 325 L N 1.398 122.629 121.223 0.013 0.000 2.217 325 L HA -0.048 4.293 4.340 0.000 0.000 0.211 325 L C 1.789 178.676 176.870 0.029 0.000 1.107 325 L CA 1.995 56.843 54.840 0.013 0.000 0.783 325 L CB -0.318 41.738 42.059 -0.005 0.000 0.919 325 L HN 0.260 nan 8.230 nan 0.000 0.442 326 T N -1.551 113.017 114.554 0.024 0.000 3.009 326 T HA 0.017 4.368 4.350 0.000 0.000 0.258 326 T C 1.643 176.372 174.700 0.050 0.000 1.063 326 T CA 0.317 62.435 62.100 0.030 0.000 1.139 326 T CB -0.083 68.790 68.868 0.009 0.000 0.890 326 T HN 0.065 nan 8.240 nan 0.000 0.471 327 L N 0.715 121.965 121.223 0.045 0.000 2.313 327 L HA 0.320 4.660 4.340 0.000 0.000 0.214 327 L C 1.976 178.894 176.870 0.081 0.000 1.119 327 L CA 0.863 55.733 54.840 0.051 0.000 0.809 327 L CB -1.090 40.990 42.059 0.035 0.000 0.933 327 L HN 0.210 nan 8.230 nan 0.000 0.449 328 L N -1.909 119.372 121.223 0.097 0.000 2.095 328 L HA -0.106 4.234 4.340 0.000 0.000 0.204 328 L C 2.349 179.347 176.870 0.215 0.000 1.080 328 L CA 0.796 55.727 54.840 0.150 0.000 0.759 328 L CB -0.127 41.995 42.059 0.104 0.000 0.914 328 L HN -0.027 nan 8.230 nan 0.000 0.439 329 V N 0.481 120.524 119.914 0.214 0.000 2.219 329 V HA -0.356 3.764 4.120 0.000 0.000 0.248 329 V C 2.554 178.863 176.094 0.358 0.000 1.053 329 V CA 2.433 64.942 62.300 0.349 0.000 1.009 329 V CB -0.776 31.174 31.823 0.212 0.000 0.636 329 V HN 0.563 nan 8.190 nan 0.000 0.445 330 R N 0.504 121.126 120.500 0.203 0.000 2.285 330 R HA -0.083 4.257 4.340 0.000 0.000 0.213 330 R C 1.771 178.143 176.300 0.119 0.000 1.068 330 R CA 1.071 57.264 56.100 0.156 0.000 1.004 330 R CB -0.705 29.646 30.300 0.085 0.000 0.873 330 R HN 0.595 nan 8.270 nan 0.000 0.467 331 E N -0.284 119.987 120.200 0.118 0.000 2.060 331 E HA 0.033 4.383 4.350 0.000 0.000 0.189 331 E C 0.973 177.535 176.600 -0.063 0.000 0.974 331 E CA 0.802 57.223 56.400 0.035 0.000 0.808 331 E CB -0.026 29.714 29.700 0.066 0.000 0.768 331 E HN 0.270 nan 8.360 nan 0.000 0.453 332 F N -0.549 119.293 119.950 -0.181 0.000 2.179 332 F HA 0.108 4.635 4.527 0.000 0.000 0.292 332 F C 0.429 175.952 175.800 -0.461 0.000 1.089 332 F CA 0.631 58.362 58.000 -0.448 0.000 1.295 332 F CB 0.282 38.766 39.000 -0.860 0.000 1.041 332 F HN -0.127 nan 8.300 nan 0.000 0.487 333 F N -0.538 119.566 119.950 0.257 0.000 2.432 333 F HA 0.334 4.861 4.527 0.000 0.000 0.329 333 F C -0.157 175.729 175.800 0.142 0.000 1.076 333 F CA -1.318 56.810 58.000 0.213 0.000 1.018 333 F CB 0.424 39.568 39.000 0.241 0.000 1.201 333 F HN -0.358 nan 8.300 nan 0.000 0.489 334 D N 1.941 122.535 120.400 0.323 0.000 2.427 334 D HA 0.261 4.901 4.640 0.000 0.000 0.226 334 D C 0.022 176.448 176.300 0.210 0.000 1.076 334 D CA -0.241 53.884 54.000 0.208 0.000 0.849 334 D CB 1.149 42.041 40.800 0.153 0.000 1.052 334 D HN 0.282 nan 8.370 nan 0.000 0.515 335 L N 3.107 124.445 121.223 0.191 0.000 2.611 335 L HA 0.228 4.568 4.340 0.000 0.000 0.229 335 L C 0.975 178.000 176.870 0.258 0.000 1.137 335 L CA 0.238 55.199 54.840 0.201 0.000 0.901 335 L CB -0.785 41.361 42.059 0.146 0.000 1.098 335 L HN 0.216 nan 8.230 nan 0.000 0.456 336 R N 0.846 121.469 120.500 0.205 0.000 2.543 336 R HA 0.083 4.423 4.340 0.000 0.000 0.277 336 R C -1.124 175.294 176.300 0.197 0.000 1.074 336 R CA -1.377 54.859 56.100 0.227 0.000 1.076 336 R CB -0.060 30.342 30.300 0.170 0.000 0.993 336 R HN -0.082 nan 8.270 nan 0.000 0.459 337 P HA -0.251 nan 4.420 nan 0.000 0.219 337 P C 0.283 177.545 177.300 -0.063 0.000 1.159 337 P CA 1.865 64.999 63.100 0.057 0.000 0.944 337 P CB -0.087 31.759 31.700 0.243 0.000 0.792 338 Y N -1.091 119.220 120.300 0.017 0.000 2.471 338 Y HA 0.295 4.845 4.550 0.000 0.000 0.321 338 Y C 2.243 178.166 175.900 0.039 0.000 1.195 338 Y CA 0.543 58.655 58.100 0.020 0.000 1.272 338 Y CB -0.886 37.583 38.460 0.014 0.000 1.097 338 Y HN 0.024 nan 8.280 nan 0.000 0.507 339 G N -1.006 107.858 108.800 0.107 0.000 2.768 339 G HA2 0.017 3.977 3.960 0.000 0.000 0.201 339 G HA3 0.017 3.977 3.960 0.000 0.000 0.201 339 G C 1.251 176.197 174.900 0.076 0.000 1.089 339 G CA 0.046 45.208 45.100 0.104 0.000 0.787 339 G HN 0.324 nan 8.290 nan 0.000 0.547 340 L N 0.946 122.198 121.223 0.048 0.000 2.156 340 L HA 0.224 4.565 4.340 0.000 0.000 0.208 340 L C 2.546 179.407 176.870 -0.015 0.000 1.095 340 L CA 0.753 55.609 54.840 0.027 0.000 0.770 340 L CB -0.644 41.420 42.059 0.008 0.000 0.914 340 L HN 0.043 nan 8.230 nan 0.000 0.439 341 I N -0.135 120.395 120.570 -0.067 0.000 2.286 341 I HA -0.195 3.975 4.170 0.000 0.000 0.248 341 I C 2.577 178.696 176.117 0.002 0.000 1.115 341 I CA 1.155 62.414 61.300 -0.068 0.000 1.392 341 I CB -0.562 37.327 38.000 -0.185 0.000 1.065 341 I HN 0.431 nan 8.210 nan 0.000 0.418 342 Q N 0.172 119.983 119.800 0.018 0.000 2.096 342 Q HA -0.133 4.207 4.340 0.000 0.000 0.197 342 Q C 2.184 178.214 176.000 0.050 0.000 0.964 342 Q CA 1.153 56.985 55.803 0.049 0.000 0.838 342 Q CB -0.393 28.381 28.738 0.061 0.000 0.906 342 Q HN 0.542 nan 8.270 nan 0.000 0.444 343 M N 0.112 119.741 119.600 0.048 0.000 2.106 343 M HA -0.187 4.293 4.480 0.000 0.000 0.259 343 M C 1.007 177.291 176.300 -0.026 0.000 1.068 343 M CA 1.627 56.953 55.300 0.043 0.000 1.100 343 M CB 0.122 32.766 32.600 0.072 0.000 1.351 343 M HN 0.137 nan 8.290 nan 0.000 0.404 344 L N -0.890 120.321 121.223 -0.019 0.000 2.766 344 L HA 0.208 4.548 4.340 0.000 0.000 0.242 344 L C 0.165 177.076 176.870 0.068 0.000 1.136 344 L CA -0.364 54.474 54.840 -0.004 0.000 0.933 344 L CB 0.191 42.275 42.059 0.041 0.000 1.241 344 L HN 0.233 nan 8.230 nan 0.000 0.522 345 D N 1.334 121.777 120.400 0.072 0.000 2.737 345 D HA -0.198 4.443 4.640 0.000 0.000 0.238 345 D C 0.678 177.092 176.300 0.191 0.000 1.157 345 D CA 0.528 54.597 54.000 0.115 0.000 0.694 345 D CB -0.801 40.034 40.800 0.058 0.000 1.021 345 D HN 0.283 nan 8.370 nan 0.000 0.420 346 L N 0.064 121.395 121.223 0.181 0.000 2.610 346 L HA -0.042 4.299 4.340 0.000 0.000 0.232 346 L C 1.521 178.554 176.870 0.272 0.000 1.149 346 L CA -0.059 54.935 54.840 0.257 0.000 0.872 346 L CB -0.121 42.061 42.059 0.205 0.000 0.992 346 L HN 0.200 nan 8.230 nan 0.000 0.447 347 L N 0.370 121.717 121.223 0.207 0.000 2.930 347 L HA 0.139 4.479 4.340 0.000 0.000 0.250 347 L C -0.226 176.530 176.870 -0.190 0.000 1.320 347 L CA 0.679 55.540 54.840 0.035 0.000 1.163 347 L CB -2.368 39.654 42.059 -0.061 0.000 1.542 347 L HN 0.222 nan 8.230 nan 0.000 0.428 348 H N -0.479 118.637 119.070 0.078 0.000 2.928 348 H HA 0.447 5.003 4.556 0.001 0.000 0.371 348 H C -2.229 173.099 175.328 -0.000 0.000 1.186 348 H CA -1.676 54.387 56.048 0.025 0.000 1.134 348 H CB 1.715 31.467 29.762 -0.016 0.000 1.824 348 H HN -0.136 nan 8.280 nan 0.000 0.554 349 P HA 0.126 nan 4.420 nan 0.000 0.247 349 P C 0.141 177.424 177.300 -0.028 0.000 1.756 349 P CA 0.163 63.307 63.100 0.073 0.000 1.117 349 P CB -0.346 31.402 31.700 0.081 0.000 1.869 350 I N -2.108 118.295 120.570 -0.277 0.000 3.966 350 I HA 0.238 4.408 4.170 0.000 0.000 0.324 350 I C -0.113 175.738 176.117 -0.444 0.000 1.517 350 I CA -0.508 60.590 61.300 -0.338 0.000 1.117 350 I CB 0.002 37.778 38.000 -0.375 0.000 1.190 350 I HN -0.122 nan 8.210 nan 0.000 0.466 351 Y N 1.609 121.948 120.300 0.064 0.000 2.479 351 Y HA 0.174 4.724 4.550 0.000 0.000 0.283 351 Y C 2.527 178.456 175.900 0.048 0.000 1.109 351 Y CA 0.808 58.939 58.100 0.051 0.000 1.239 351 Y CB -0.254 38.252 38.460 0.077 0.000 1.108 351 Y HN 0.118 nan 8.280 nan 0.000 0.548 352 K N 1.493 122.001 120.400 0.181 0.000 2.059 352 K HA -0.307 4.013 4.320 0.000 0.000 0.212 352 K C 2.004 178.672 176.600 0.113 0.000 1.050 352 K CA 2.219 58.586 56.287 0.134 0.000 0.927 352 K CB -0.299 32.267 32.500 0.109 0.000 0.714 352 K HN 0.374 nan 8.250 nan 0.000 0.447 353 E N -0.720 119.551 120.200 0.118 0.000 2.331 353 E HA -0.186 4.165 4.350 0.000 0.000 0.199 353 E C 1.120 177.831 176.600 0.185 0.000 1.008 353 E CA 1.399 57.896 56.400 0.162 0.000 0.843 353 E CB -0.021 29.808 29.700 0.216 0.000 0.761 353 E HN 0.383 nan 8.360 nan 0.000 0.507 354 T N -1.092 113.514 114.554 0.087 0.000 3.081 354 T HA 0.244 4.594 4.350 0.000 0.000 0.250 354 T C 1.252 175.791 174.700 -0.267 0.000 1.100 354 T CA 0.621 62.681 62.100 -0.068 0.000 1.038 354 T CB 0.064 68.820 68.868 -0.186 0.000 0.962 354 T HN 0.284 nan 8.240 nan 0.000 0.516 355 A N 0.502 123.288 122.820 -0.058 0.000 2.206 355 A HA 0.658 4.978 4.320 0.000 0.000 0.211 355 A C 1.031 178.574 177.584 -0.069 0.000 1.158 355 A CA 0.569 52.594 52.037 -0.020 0.000 0.761 355 A CB -0.159 18.876 19.000 0.058 0.000 0.801 355 A HN 0.536 nan 8.150 nan 0.000 0.473 356 A N -2.047 120.709 122.820 -0.107 0.000 2.427 356 A HA 0.587 4.907 4.320 0.000 0.000 0.298 356 A C -0.330 177.098 177.584 -0.260 0.000 1.036 356 A CA -0.618 51.225 52.037 -0.322 0.000 0.701 356 A CB 0.342 19.088 19.000 -0.423 0.000 1.250 356 A HN 1.011 nan 8.150 nan 0.000 0.412 357 Y N -0.227 119.992 120.300 -0.135 0.000 3.755 357 Y HA 0.004 4.555 4.550 0.001 0.000 0.230 357 Y C 1.025 176.397 175.900 -0.880 0.000 1.363 357 Y CA 1.396 59.223 58.100 -0.455 0.000 1.814 357 Y CB -1.656 36.660 38.460 -0.241 0.000 1.574 357 Y HN 2.636 nan 8.280 nan 0.000 0.650 358 G N -0.562 107.939 108.800 -0.498 0.000 2.862 358 G HA2 -0.221 3.739 3.960 0.000 0.000 0.686 358 G HA3 -0.221 3.739 3.960 0.000 0.000 0.686 358 G C 0.159 175.051 174.900 -0.013 0.000 1.134 358 G CA -0.214 44.805 45.100 -0.135 0.000 0.791 358 G HN 0.649 nan 8.290 nan 0.000 0.592 359 H N 0.466 119.498 119.070 -0.064 0.000 2.563 359 H HA 0.216 4.772 4.556 0.000 0.000 0.264 359 H C 0.436 175.780 175.328 0.026 0.000 0.957 359 H CA 1.027 57.014 56.048 -0.103 0.000 1.173 359 H CB 0.372 29.895 29.762 -0.399 0.000 1.420 359 H HN 0.355 nan 8.280 nan 0.000 0.551 360 F N -0.839 119.369 119.950 0.430 0.000 2.577 360 F HA 0.500 5.027 4.527 0.001 0.000 0.318 360 F C 1.238 177.141 175.800 0.172 0.000 1.065 360 F CA -0.524 57.677 58.000 0.335 0.000 0.929 360 F CB 1.935 41.099 39.000 0.274 0.000 1.237 360 F HN 0.072 nan 8.300 nan 0.000 0.468 361 G N 0.900 109.872 108.800 0.287 0.000 2.278 361 G HA2 -0.180 3.780 3.960 0.000 0.000 0.210 361 G HA3 -0.180 3.780 3.960 0.000 0.000 0.210 361 G C 0.023 174.867 174.900 -0.093 0.000 1.000 361 G CA -0.782 44.380 45.100 0.103 0.000 0.635 361 G HN 0.493 nan 8.290 nan 0.000 0.495 362 R N 1.654 121.975 120.500 -0.298 0.000 2.408 362 R HA 0.328 4.669 4.340 0.000 0.000 0.308 362 R C 0.883 176.776 176.300 -0.677 0.000 1.210 362 R CA -0.241 55.465 56.100 -0.657 0.000 1.115 362 R CB 0.458 29.922 30.300 -1.393 0.000 1.127 362 R HN 0.506 nan 8.270 nan 0.000 0.523 363 E N 1.870 121.869 120.200 -0.334 0.000 2.339 363 E HA -0.237 4.113 4.350 0.000 0.000 0.201 363 E C 1.298 177.766 176.600 -0.221 0.000 1.015 363 E CA 1.369 57.641 56.400 -0.213 0.000 0.841 363 E CB -0.068 29.572 29.700 -0.100 0.000 0.754 363 E HN 0.694 nan 8.360 nan 0.000 0.508 364 H N -0.959 117.920 119.070 -0.318 0.000 2.551 364 H HA 0.077 4.634 4.556 0.000 0.000 0.266 364 H C 0.236 175.436 175.328 -0.213 0.000 0.977 364 H CA -0.233 55.669 56.048 -0.244 0.000 1.163 364 H CB -0.173 29.454 29.762 -0.226 0.000 1.381 364 H HN -0.096 nan 8.280 nan 0.000 0.581 365 F N 2.473 121.971 119.950 -0.754 0.000 2.429 365 F HA 0.232 4.759 4.527 0.001 0.000 0.348 365 F C -1.253 174.075 175.800 -0.786 0.000 1.109 365 F CA -3.175 54.201 58.000 -1.040 0.000 1.232 365 F CB 1.063 39.022 39.000 -1.735 0.000 1.157 365 F HN -0.010 nan 8.300 nan 0.000 0.564 366 P HA -0.176 nan 4.420 nan 0.000 0.218 366 P C 0.991 178.293 177.300 0.003 0.000 1.146 366 P CA 1.784 64.813 63.100 -0.118 0.000 0.813 366 P CB -0.140 31.569 31.700 0.015 0.000 0.778 367 W N -1.338 119.977 121.300 0.025 0.000 3.139 367 W HA 0.266 4.926 4.660 0.000 0.000 0.260 367 W C 1.266 177.931 176.519 0.244 0.000 1.312 367 W CA 0.059 57.464 57.345 0.100 0.000 1.606 367 W CB -0.866 28.629 29.460 0.058 0.000 1.118 367 W HN -0.191 nan 8.180 nan 0.000 0.675 368 E N 1.111 121.289 120.200 -0.036 0.000 2.400 368 E HA 0.014 4.364 4.350 0.000 0.000 0.195 368 E C 0.622 177.260 176.600 0.063 0.000 1.012 368 E CA 0.565 56.970 56.400 0.008 0.000 0.875 368 E CB -0.094 29.512 29.700 -0.157 0.000 0.859 368 E HN 0.012 nan 8.360 nan 0.000 0.498 369 K N 1.500 121.966 120.400 0.109 0.000 2.382 369 K HA 0.101 4.421 4.320 0.000 0.000 0.275 369 K C 0.111 176.810 176.600 0.165 0.000 1.009 369 K CA 0.085 56.448 56.287 0.126 0.000 0.970 369 K CB 0.531 33.115 32.500 0.140 0.000 0.934 369 K HN -0.036 nan 8.250 nan 0.000 0.479 370 T N -0.276 114.324 114.554 0.077 0.000 3.250 370 T HA 0.254 4.604 4.350 0.000 0.000 0.391 370 T C -0.076 174.641 174.700 0.028 0.000 1.502 370 T CA -0.838 61.272 62.100 0.016 0.000 1.320 370 T CB 0.278 69.133 68.868 -0.021 0.000 1.102 370 T HN 0.356 nan 8.240 nan 0.000 0.610 371 D N 1.567 122.009 120.400 0.071 0.000 2.394 371 D HA 0.016 4.657 4.640 0.000 0.000 0.226 371 D C 1.591 177.918 176.300 0.045 0.000 0.990 371 D CA 0.182 54.227 54.000 0.074 0.000 0.902 371 D CB 0.049 40.924 40.800 0.126 0.000 1.038 371 D HN 0.417 nan 8.370 nan 0.000 0.499 372 K N 1.041 121.461 120.400 0.032 0.000 2.504 372 K HA 0.229 4.549 4.320 0.000 0.000 0.195 372 K C 1.896 178.403 176.600 -0.155 0.000 1.036 372 K CA 0.612 56.878 56.287 -0.034 0.000 0.984 372 K CB 0.091 32.579 32.500 -0.019 0.000 0.788 372 K HN 0.151 nan 8.250 nan 0.000 0.488 373 A N 2.129 124.883 122.820 -0.109 0.000 1.841 373 A HA -0.278 4.043 4.320 0.000 0.000 0.216 373 A C 2.227 179.736 177.584 -0.125 0.000 1.199 373 A CA 1.637 53.600 52.037 -0.122 0.000 0.621 373 A CB -0.640 18.312 19.000 -0.079 0.000 0.835 373 A HN 0.211 nan 8.150 nan 0.000 0.445 374 Q N -0.773 118.983 119.800 -0.073 0.000 2.152 374 Q HA -0.091 4.249 4.340 0.000 0.000 0.206 374 Q C 1.951 177.914 176.000 -0.062 0.000 0.985 374 Q CA 1.537 57.308 55.803 -0.053 0.000 0.863 374 Q CB -0.357 28.368 28.738 -0.021 0.000 0.904 374 Q HN 0.681 nan 8.270 nan 0.000 0.422 375 L N -0.870 120.309 121.223 -0.074 0.000 2.240 375 L HA -0.054 4.286 4.340 0.000 0.000 0.211 375 L C 1.697 178.404 176.870 -0.271 0.000 1.106 375 L CA 0.477 55.299 54.840 -0.030 0.000 0.793 375 L CB -0.007 42.135 42.059 0.138 0.000 0.927 375 L HN 0.261 nan 8.230 nan 0.000 0.446 376 L N -0.948 119.954 121.223 -0.535 0.000 2.465 376 L HA -0.116 4.224 4.340 0.000 0.000 0.224 376 L C 2.560 179.244 176.870 -0.311 0.000 1.145 376 L CA 0.631 55.039 54.840 -0.721 0.000 0.834 376 L CB -0.223 41.503 42.059 -0.554 0.000 0.944 376 L HN 0.241 nan 8.230 nan 0.000 0.451 377 R N -0.217 120.172 120.500 -0.184 0.000 2.066 377 R HA -0.096 4.244 4.340 0.000 0.000 0.224 377 R C 1.692 177.962 176.300 -0.051 0.000 1.122 377 R CA 1.029 57.072 56.100 -0.094 0.000 0.974 377 R CB 0.052 30.312 30.300 -0.066 0.000 0.871 377 R HN 0.252 nan 8.270 nan 0.000 0.435 378 D N 0.800 121.184 120.400 -0.028 0.000 2.190 378 D HA -0.170 4.471 4.640 0.000 0.000 0.200 378 D C 1.334 177.657 176.300 0.037 0.000 0.992 378 D CA 1.405 55.415 54.000 0.018 0.000 0.854 378 D CB -0.142 40.690 40.800 0.052 0.000 0.936 378 D HN 0.259 nan 8.370 nan 0.000 0.462 379 A N -0.455 122.393 122.820 0.047 0.000 2.239 379 A HA 0.412 4.732 4.320 0.000 0.000 0.209 379 A C 0.746 178.349 177.584 0.033 0.000 1.171 379 A CA 0.829 52.915 52.037 0.082 0.000 0.768 379 A CB -0.001 19.102 19.000 0.171 0.000 0.790 379 A HN 0.174 nan 8.150 nan 0.000 0.478 380 A N -1.594 121.230 122.820 0.005 0.000 2.500 380 A HA 0.533 4.854 4.320 0.000 0.000 0.288 380 A C 0.566 178.146 177.584 -0.006 0.000 1.045 380 A CA 0.118 52.155 52.037 -0.001 0.000 0.830 380 A CB -0.289 18.705 19.000 -0.010 0.000 1.337 380 A HN 1.807 nan 8.150 nan 0.000 0.400 381 G N 1.993 110.793 108.800 -0.001 0.000 2.196 381 G HA2 -0.053 3.907 3.960 0.000 0.000 0.261 381 G HA3 -0.053 3.907 3.960 0.000 0.000 0.261 381 G C 0.723 175.619 174.900 -0.005 0.000 0.832 381 G CA 0.891 45.989 45.100 -0.002 0.000 1.246 381 G HN 2.164 nan 8.290 nan 0.000 0.383 382 L N 2.162 123.384 121.223 -0.002 0.000 1.924 382 L HA 0.023 4.363 4.340 0.000 0.000 0.222 382 L C 1.964 178.831 176.870 -0.005 0.000 1.081 382 L CA 2.490 57.328 54.840 -0.004 0.000 0.780 382 L CB -0.476 41.585 42.059 0.003 0.000 0.891 382 L HN 0.673 nan 8.230 nan 0.000 0.434 383 K N 0.000 120.399 120.400 -0.002 0.000 2.780 383 K HA 0.000 4.320 4.320 0.000 0.000 0.191 383 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 383 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 383 K HN 0.000 nan 8.250 nan 0.000 0.543