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 2z2z_1_A DATA FIRST_RESID 4 DATA SEQUENCE NTIRVIVSVD KAKFNPHEVL GIGGHIVYQF KLIPAVVVDV PANAVGKLKK DATA SEQUENCE MPGVEKVEFD HQAVLLGKPS WXXXXXXQPA QTIPWGIERV KAPSVWSITD DATA SEQUENCE GSVSVIQVAV LDTGVDYDHP DLAANIAWcV STLRGKVSTK LRDcADQNGH DATA SEQUENCE GTHVIGTIAA LNNDIGVVGV APGVQIYSVR VLDARGSGSY SDIAIGIEQA DATA SEQUENCE ILGPDGVADK DGDGIIAGDP DDDAAEVISM SLGGPADDSY LYDMIIQAYN DATA SEQUENCE AGIVIVAASG NEGAPSPSYP AAYPEVIAVG AIDSNDNIAS FSNRQPEVSA DATA SEQUENCE PGVDILSTYP DDSYETLMGT AMATPHVSGV VALIQAAYYQ KYGKILPVGT DATA SEQUENCE FDDISKNTVR GILHITADDL GPTGWDADYG YGVVRAALAV QAALG 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.528 175.510 0.031 0.000 1.280 4 N CA 0.000 53.066 53.050 0.027 0.000 0.885 4 N CB 0.000 38.500 38.487 0.021 0.000 1.341 5 T N -0.061 114.516 114.554 0.037 0.000 2.900 5 T HA 0.467 4.822 4.350 0.009 0.000 0.307 5 T C 1.060 175.773 174.700 0.021 0.000 1.065 5 T CA -0.339 61.777 62.100 0.028 0.000 1.105 5 T CB 0.835 69.721 68.868 0.030 0.000 0.979 5 T HN 0.342 nan 8.240 nan 0.000 0.544 6 I N -0.994 119.586 120.570 0.016 0.000 2.750 6 I HA 0.705 4.881 4.170 0.009 0.000 0.308 6 I C -0.031 176.079 176.117 -0.012 0.000 1.016 6 I CA -1.724 59.592 61.300 0.026 0.000 1.098 6 I CB 1.863 39.910 38.000 0.077 0.000 1.279 6 I HN 0.615 nan 8.210 nan 0.000 0.454 7 R N 3.385 123.880 120.500 -0.008 0.000 2.265 7 R HA 0.751 5.097 4.340 0.009 0.000 0.319 7 R C -1.484 174.777 176.300 -0.065 0.000 1.006 7 R CA -0.372 55.699 56.100 -0.048 0.000 0.880 7 R CB 1.393 31.678 30.300 -0.025 0.000 1.077 7 R HN 0.699 nan 8.270 nan 0.000 0.454 8 V N 5.140 124.973 119.914 -0.135 0.000 3.141 8 V HA 0.525 4.651 4.120 0.009 0.000 0.312 8 V C -0.927 175.037 176.094 -0.218 0.000 1.157 8 V CA -0.966 61.202 62.300 -0.219 0.000 1.041 8 V CB 2.337 33.954 31.823 -0.343 0.000 1.071 8 V HN 0.607 nan 8.190 nan 0.000 0.441 9 I N 1.725 122.128 120.570 -0.277 0.000 2.411 9 I HA 0.474 4.650 4.170 0.009 0.000 0.284 9 I C -0.412 175.523 176.117 -0.303 0.000 1.012 9 I CA -0.259 60.828 61.300 -0.355 0.000 1.119 9 I CB 1.691 39.206 38.000 -0.808 0.000 1.261 9 I HN 0.212 nan 8.210 nan 0.000 0.448 10 V N 4.340 124.099 119.914 -0.259 0.000 2.427 10 V HA 0.451 4.577 4.120 0.009 0.000 0.286 10 V C 0.358 176.305 176.094 -0.245 0.000 1.034 10 V CA -0.546 61.597 62.300 -0.262 0.000 0.893 10 V CB 1.467 33.087 31.823 -0.339 0.000 0.982 10 V HN 0.723 nan 8.190 nan 0.000 0.452 11 S N 3.766 119.357 115.700 -0.181 0.000 2.475 11 S HA 0.658 5.134 4.470 0.009 0.000 0.281 11 S C -0.144 174.351 174.600 -0.175 0.000 1.198 11 S CA -0.506 57.616 58.200 -0.130 0.000 1.063 11 S CB 1.235 64.401 63.200 -0.056 0.000 0.972 11 S HN 0.830 nan 8.310 nan 0.000 0.486 12 V N 0.471 120.278 119.914 -0.179 0.000 3.040 12 V HA 0.676 4.802 4.120 0.009 0.000 0.312 12 V C -1.012 175.049 176.094 -0.055 0.000 1.115 12 V CA -1.194 60.991 62.300 -0.192 0.000 0.998 12 V CB 2.149 33.725 31.823 -0.411 0.000 1.042 12 V HN 0.623 nan 8.190 nan 0.000 0.433 13 D N 1.399 121.806 120.400 0.012 0.000 2.396 13 D HA 0.362 5.008 4.640 0.009 0.000 0.225 13 D C 0.610 176.970 176.300 0.101 0.000 1.121 13 D CA -0.381 53.649 54.000 0.050 0.000 0.853 13 D CB 1.958 42.791 40.800 0.055 0.000 1.043 13 D HN 0.583 nan 8.370 nan 0.000 0.500 14 K N 2.485 122.935 120.400 0.084 0.000 2.280 14 K HA 0.012 4.337 4.320 0.009 0.000 0.202 14 K C 1.623 178.280 176.600 0.096 0.000 1.047 14 K CA 1.018 57.370 56.287 0.108 0.000 0.942 14 K CB -0.041 32.501 32.500 0.070 0.000 0.739 14 K HN 0.482 nan 8.250 nan 0.000 0.457 15 A N 0.271 123.135 122.820 0.073 0.000 2.067 15 A HA -0.060 4.266 4.320 0.009 0.000 0.217 15 A C 1.450 179.070 177.584 0.059 0.000 1.156 15 A CA 1.194 53.264 52.037 0.055 0.000 0.683 15 A CB 0.057 19.082 19.000 0.041 0.000 0.808 15 A HN 0.065 nan 8.150 nan 0.000 0.455 16 K N -2.078 118.373 120.400 0.086 0.000 2.474 16 K HA 0.204 4.530 4.320 0.009 0.000 0.204 16 K C -0.272 176.391 176.600 0.105 0.000 1.220 16 K CA -0.385 55.949 56.287 0.078 0.000 0.966 16 K CB 0.068 32.611 32.500 0.073 0.000 1.049 16 K HN 0.384 nan 8.250 nan 0.000 0.554 17 F N 3.535 123.491 119.950 0.010 0.000 2.495 17 F HA 0.186 4.719 4.527 0.009 0.000 0.365 17 F C 0.038 175.848 175.800 0.017 0.000 1.090 17 F CA -0.719 57.285 58.000 0.008 0.000 1.235 17 F CB 0.413 39.413 39.000 0.001 0.000 1.119 17 F HN -0.126 nan 8.300 nan 0.000 0.562 18 N N 8.055 126.281 118.700 -0.791 0.000 2.569 18 N HA 0.397 5.143 4.740 0.009 0.000 0.254 18 N C -2.318 172.695 175.510 -0.827 0.000 1.004 18 N CA -2.551 50.157 53.050 -0.571 0.000 0.904 18 N CB 1.612 39.971 38.487 -0.214 0.000 1.165 18 N HN 0.190 nan 8.380 nan 0.000 0.513 19 P HA -0.142 nan 4.420 nan 0.000 0.218 19 P C 0.891 177.982 177.300 -0.349 0.000 1.146 19 P CA 1.241 64.008 63.100 -0.554 0.000 0.813 19 P CB 0.111 31.623 31.700 -0.314 0.000 0.778 20 H N -0.158 118.786 119.070 -0.210 0.000 2.456 20 H HA -0.078 4.484 4.556 0.009 0.000 0.296 20 H C 1.734 176.994 175.328 -0.114 0.000 1.079 20 H CA 1.095 57.069 56.048 -0.124 0.000 1.322 20 H CB -0.229 29.472 29.762 -0.102 0.000 1.388 20 H HN 0.375 nan 8.280 nan 0.000 0.538 21 E N 0.594 120.765 120.200 -0.049 0.000 2.150 21 E HA -0.109 4.247 4.350 0.009 0.000 0.193 21 E C 2.482 179.066 176.600 -0.026 0.000 0.985 21 E CA 1.197 57.570 56.400 -0.046 0.000 0.814 21 E CB 0.031 29.686 29.700 -0.076 0.000 0.752 21 E HN 0.350 nan 8.360 nan 0.000 0.466 22 V N -0.254 119.629 119.914 -0.051 0.000 2.379 22 V HA -0.178 3.948 4.120 0.009 0.000 0.245 22 V C 2.095 178.197 176.094 0.014 0.000 1.044 22 V CA 1.277 63.583 62.300 0.010 0.000 1.036 22 V CB -0.503 31.362 31.823 0.070 0.000 0.664 22 V HN 0.145 nan 8.190 nan 0.000 0.453 23 L N 1.386 122.610 121.223 0.001 0.000 2.191 23 L HA 0.055 4.400 4.340 0.009 0.000 0.212 23 L C 2.746 179.636 176.870 0.033 0.000 1.103 23 L CA 1.601 56.456 54.840 0.026 0.000 0.769 23 L CB -1.008 41.059 42.059 0.013 0.000 0.908 23 L HN 0.525 nan 8.230 nan 0.000 0.438 24 G N 0.562 109.378 108.800 0.027 0.000 2.448 24 G HA2 -0.146 3.819 3.960 0.009 0.000 0.218 24 G HA3 -0.146 3.819 3.960 0.009 0.000 0.218 24 G C 1.319 176.232 174.900 0.022 0.000 1.135 24 G CA 0.575 45.690 45.100 0.025 0.000 0.784 24 G HN 0.576 nan 8.290 nan 0.000 0.543 25 I N -3.135 117.449 120.570 0.023 0.000 3.891 25 I HA 0.550 4.726 4.170 0.009 0.000 0.331 25 I C 1.265 177.399 176.117 0.029 0.000 1.406 25 I CA 0.136 61.450 61.300 0.024 0.000 1.139 25 I CB 0.115 38.129 38.000 0.022 0.000 1.056 25 I HN 0.109 nan 8.210 nan 0.000 0.399 26 G N 0.884 109.707 108.800 0.038 0.000 2.141 26 G HA2 -0.189 3.777 3.960 0.009 0.000 0.242 26 G HA3 -0.189 3.777 3.960 0.009 0.000 0.242 26 G C 0.435 175.381 174.900 0.077 0.000 0.982 26 G CA -0.212 44.919 45.100 0.052 0.000 0.662 26 G HN 0.836 nan 8.290 nan 0.000 0.527 27 G N -0.511 108.326 108.800 0.062 0.000 2.537 27 G HA2 0.789 4.755 3.960 0.009 0.000 0.297 27 G HA3 0.789 4.755 3.960 0.009 0.000 0.297 27 G C -0.265 174.709 174.900 0.122 0.000 1.310 27 G CA 0.014 45.137 45.100 0.039 0.000 1.027 27 G HN 1.301 nan 8.290 nan 0.000 0.505 28 H N -2.007 117.065 119.070 0.003 0.000 3.014 28 H HA 0.343 4.905 4.556 0.011 0.000 0.337 28 H C -1.420 173.908 175.328 -0.000 0.000 1.320 28 H CA -1.070 54.974 56.048 -0.006 0.000 1.128 28 H CB 1.011 30.766 29.762 -0.012 0.000 1.862 28 H HN 0.266 nan 8.280 nan 0.000 0.536 29 I N 2.688 123.320 120.570 0.102 0.000 2.371 29 I HA 0.034 4.210 4.170 0.009 0.000 0.290 29 I C 1.361 177.528 176.117 0.085 0.000 1.028 29 I CA -0.388 60.936 61.300 0.040 0.000 1.345 29 I CB 1.392 39.411 38.000 0.032 0.000 1.407 29 I HN 0.492 nan 8.210 nan 0.000 0.501 30 V N 6.911 126.846 119.914 0.036 0.000 2.492 30 V HA 0.006 4.132 4.120 0.009 0.000 0.241 30 V C -0.137 176.007 176.094 0.083 0.000 1.041 30 V CA 0.706 63.054 62.300 0.079 0.000 1.057 30 V CB -0.167 31.675 31.823 0.031 0.000 0.711 30 V HN 0.711 nan 8.190 nan 0.000 0.468 31 Y N 0.285 120.502 120.300 -0.138 0.000 2.401 31 Y HA 0.495 5.050 4.550 0.009 0.000 0.330 31 Y C -0.614 175.125 175.900 -0.268 0.000 1.071 31 Y CA -0.913 57.052 58.100 -0.225 0.000 1.049 31 Y CB 1.468 39.728 38.460 -0.333 0.000 1.239 31 Y HN 0.127 nan 8.280 nan 0.000 0.437 32 Q N 5.979 125.407 119.800 -0.620 0.000 2.360 32 Q HA 0.320 4.666 4.340 0.009 0.000 0.254 32 Q C -1.183 174.494 176.000 -0.539 0.000 0.975 32 Q CA -0.680 54.874 55.803 -0.414 0.000 0.912 32 Q CB 1.133 29.721 28.738 -0.250 0.000 1.212 32 Q HN 0.596 nan 8.270 nan 0.000 0.452 33 F N 1.835 121.731 119.950 -0.091 0.000 2.572 33 F HA -0.037 4.495 4.527 0.010 0.000 0.370 33 F C 1.493 177.289 175.800 -0.008 0.000 1.103 33 F CA 0.523 58.572 58.000 0.081 0.000 1.286 33 F CB 0.594 39.687 39.000 0.155 0.000 1.105 33 F HN 0.452 nan 8.300 nan 0.000 0.583 34 K N 2.466 122.997 120.400 0.217 0.000 2.243 34 K HA 0.062 4.387 4.320 0.009 0.000 0.201 34 K C 1.304 177.986 176.600 0.136 0.000 1.051 34 K CA 0.911 57.271 56.287 0.121 0.000 0.970 34 K CB 0.099 32.656 32.500 0.095 0.000 0.755 34 K HN 0.606 nan 8.250 nan 0.000 0.465 35 L N 0.897 122.231 121.223 0.186 0.000 2.664 35 L HA 0.315 4.661 4.340 0.009 0.000 0.233 35 L C 0.603 177.510 176.870 0.061 0.000 1.113 35 L CA -0.213 54.692 54.840 0.109 0.000 0.896 35 L CB 0.197 42.320 42.059 0.107 0.000 1.163 35 L HN 0.104 nan 8.230 nan 0.000 0.497 36 I N -3.860 116.754 120.570 0.073 0.000 2.865 36 I HA 0.475 4.650 4.170 0.009 0.000 0.302 36 I C -2.658 173.481 176.117 0.036 0.000 1.140 36 I CA -2.342 58.954 61.300 -0.006 0.000 1.021 36 I CB 2.281 40.203 38.000 -0.131 0.000 1.233 36 I HN -0.233 nan 8.210 nan 0.000 0.427 37 P HA 0.387 nan 4.420 nan 0.000 0.252 37 P C -0.727 176.568 177.300 -0.008 0.000 1.727 37 P CA 0.257 63.364 63.100 0.012 0.000 1.134 37 P CB 0.157 31.854 31.700 -0.005 0.000 1.876 38 A N 2.207 125.062 122.820 0.059 0.000 2.605 38 A HA 0.624 4.949 4.320 0.009 0.000 0.294 38 A C -1.721 175.983 177.584 0.201 0.000 1.062 38 A CA -0.676 51.392 52.037 0.051 0.000 0.682 38 A CB 1.975 20.977 19.000 0.004 0.000 1.278 38 A HN 0.266 nan 8.150 nan 0.000 0.410 39 V N 1.647 121.584 119.914 0.039 0.000 2.760 39 V HA 0.658 4.784 4.120 0.009 0.000 0.309 39 V C -1.014 175.060 176.094 -0.033 0.000 1.077 39 V CA -0.518 61.789 62.300 0.012 0.000 0.910 39 V CB 1.987 33.773 31.823 -0.063 0.000 1.008 39 V HN 1.021 nan 8.190 nan 0.000 0.424 40 V N 7.204 127.097 119.914 -0.035 0.000 2.432 40 V HA 0.531 4.657 4.120 0.009 0.000 0.271 40 V C 0.093 176.138 176.094 -0.081 0.000 1.046 40 V CA 0.075 62.334 62.300 -0.068 0.000 0.945 40 V CB 1.247 33.035 31.823 -0.059 0.000 0.992 40 V HN 0.931 nan 8.190 nan 0.000 0.471 41 V N 1.438 121.281 119.914 -0.117 0.000 2.823 41 V HA 0.723 4.848 4.120 0.009 0.000 0.312 41 V C -0.944 175.023 176.094 -0.211 0.000 1.072 41 V CA -0.788 61.422 62.300 -0.150 0.000 0.937 41 V CB 2.368 34.132 31.823 -0.098 0.000 1.013 41 V HN 0.656 nan 8.190 nan 0.000 0.430 42 D N 2.973 123.142 120.400 -0.384 0.000 2.233 42 D HA 0.712 5.358 4.640 0.009 0.000 0.240 42 D C -0.211 175.923 176.300 -0.277 0.000 1.074 42 D CA 0.221 53.998 54.000 -0.372 0.000 0.838 42 D CB 1.810 42.265 40.800 -0.576 0.000 1.124 42 D HN 1.077 nan 8.370 nan 0.000 0.475 43 V N 0.047 119.886 119.914 -0.125 0.000 3.147 43 V HA 0.608 4.734 4.120 0.009 0.000 0.306 43 V C -2.948 173.139 176.094 -0.011 0.000 1.209 43 V CA -2.589 59.676 62.300 -0.058 0.000 1.023 43 V CB 1.987 33.781 31.823 -0.049 0.000 1.059 43 V HN 0.172 nan 8.190 nan 0.000 0.435 44 P HA 0.215 nan 4.420 nan 0.000 0.264 44 P C 0.880 178.199 177.300 0.032 0.000 1.193 44 P CA 0.878 63.993 63.100 0.024 0.000 0.763 44 P CB 1.006 32.722 31.700 0.027 0.000 0.810 45 A N 4.853 127.699 122.820 0.043 0.000 1.917 45 A HA -0.258 4.067 4.320 0.009 0.000 0.219 45 A C 1.711 179.332 177.584 0.062 0.000 1.182 45 A CA 2.187 54.264 52.037 0.067 0.000 0.633 45 A CB -1.473 17.562 19.000 0.058 0.000 0.819 45 A HN 0.777 nan 8.150 nan 0.000 0.448 46 N N -0.670 118.055 118.700 0.042 0.000 2.571 46 N HA 0.198 4.944 4.740 0.009 0.000 0.189 46 N C 1.104 176.634 175.510 0.034 0.000 1.154 46 N CA 0.727 53.799 53.050 0.036 0.000 0.907 46 N CB -0.024 38.479 38.487 0.027 0.000 0.977 46 N HN 0.395 nan 8.380 nan 0.000 0.449 47 A N 0.278 123.117 122.820 0.033 0.000 2.390 47 A HA 0.271 4.596 4.320 0.009 0.000 0.232 47 A C 1.926 179.525 177.584 0.025 0.000 1.233 47 A CA -0.305 51.749 52.037 0.027 0.000 0.907 47 A CB 0.125 19.138 19.000 0.023 0.000 0.967 47 A HN 0.151 nan 8.150 nan 0.000 0.512 48 V N 0.142 120.075 119.914 0.032 0.000 2.490 48 V HA -0.196 3.930 4.120 0.009 0.000 0.250 48 V C 2.794 178.902 176.094 0.023 0.000 1.061 48 V CA 1.923 64.233 62.300 0.017 0.000 1.064 48 V CB -1.303 30.544 31.823 0.040 0.000 0.670 48 V HN 0.566 nan 8.190 nan 0.000 0.461 49 G N 0.337 109.160 108.800 0.038 0.000 2.529 49 G HA2 -0.315 3.651 3.960 0.009 0.000 0.219 49 G HA3 -0.315 3.651 3.960 0.009 0.000 0.219 49 G C 1.657 176.572 174.900 0.026 0.000 1.177 49 G CA 1.226 46.347 45.100 0.035 0.000 0.773 49 G HN 0.496 nan 8.290 nan 0.000 0.573 50 K N -0.227 120.188 120.400 0.025 0.000 2.057 50 K HA 0.116 4.441 4.320 0.009 0.000 0.207 50 K C 2.466 179.083 176.600 0.028 0.000 1.049 50 K CA 0.696 56.998 56.287 0.025 0.000 0.931 50 K CB -0.367 32.147 32.500 0.024 0.000 0.714 50 K HN 0.264 nan 8.250 nan 0.000 0.440 51 L N 1.727 122.965 121.223 0.025 0.000 2.013 51 L HA -0.280 4.066 4.340 0.009 0.000 0.212 51 L C 2.055 178.944 176.870 0.032 0.000 1.073 51 L CA 1.719 56.580 54.840 0.035 0.000 0.753 51 L CB -0.191 41.871 42.059 0.006 0.000 0.890 51 L HN 0.192 nan 8.230 nan 0.000 0.432 52 K N -0.302 120.104 120.400 0.009 0.000 2.211 52 K HA -0.216 4.110 4.320 0.009 0.000 0.204 52 K C 1.851 178.465 176.600 0.022 0.000 1.047 52 K CA 1.361 57.651 56.287 0.005 0.000 0.935 52 K CB -0.022 32.480 32.500 0.004 0.000 0.728 52 K HN 0.358 nan 8.250 nan 0.000 0.452 53 K N -0.045 120.373 120.400 0.029 0.000 2.426 53 K HA 0.123 4.449 4.320 0.009 0.000 0.193 53 K C 0.503 177.128 176.600 0.042 0.000 1.028 53 K CA 0.009 56.315 56.287 0.032 0.000 1.047 53 K CB 0.222 32.738 32.500 0.027 0.000 0.821 53 K HN 0.092 nan 8.250 nan 0.000 0.513 54 M N 1.632 121.269 119.600 0.060 0.000 2.240 54 M HA 0.125 4.611 4.480 0.009 0.000 0.333 54 M C -2.228 174.129 176.300 0.094 0.000 1.110 54 M CA -1.947 53.399 55.300 0.076 0.000 1.173 54 M CB 0.150 32.815 32.600 0.109 0.000 1.458 54 M HN -0.262 nan 8.290 nan 0.000 0.458 55 P HA 0.097 nan 4.420 nan 0.000 0.268 55 P C 0.574 177.966 177.300 0.152 0.000 1.204 55 P CA 0.593 63.742 63.100 0.082 0.000 0.768 55 P CB 0.477 32.205 31.700 0.048 0.000 0.842 56 G N 1.315 110.194 108.800 0.131 0.000 2.176 56 G HA2 -0.209 3.757 3.960 0.009 0.000 0.253 56 G HA3 -0.209 3.757 3.960 0.009 0.000 0.253 56 G C -0.005 174.971 174.900 0.127 0.000 0.979 56 G CA -0.203 44.996 45.100 0.164 0.000 0.641 56 G HN 0.530 nan 8.290 nan 0.000 0.530 57 V N 1.255 121.231 119.914 0.104 0.000 2.368 57 V HA 0.324 4.450 4.120 0.009 0.000 0.266 57 V C 1.223 177.308 176.094 -0.016 0.000 1.045 57 V CA 0.439 62.740 62.300 0.003 0.000 0.899 57 V CB 1.211 33.052 31.823 0.031 0.000 1.006 57 V HN 0.489 nan 8.190 nan 0.000 0.470 58 E N 3.327 123.499 120.200 -0.047 0.000 2.166 58 E HA 0.125 4.481 4.350 0.009 0.000 0.192 58 E C 0.626 177.209 176.600 -0.027 0.000 0.967 58 E CA 0.388 56.773 56.400 -0.026 0.000 0.840 58 E CB 0.645 30.330 29.700 -0.025 0.000 0.795 58 E HN 0.545 nan 8.360 nan 0.000 0.470 59 K N 0.416 120.785 120.400 -0.053 0.000 2.557 59 K HA 0.302 4.628 4.320 0.009 0.000 0.261 59 K C -1.924 174.623 176.600 -0.089 0.000 0.932 59 K CA -0.385 55.875 56.287 -0.044 0.000 0.829 59 K CB 2.375 34.869 32.500 -0.011 0.000 1.358 59 K HN -0.194 nan 8.250 nan 0.000 0.430 60 V N 3.731 123.581 119.914 -0.106 0.000 2.350 60 V HA 0.342 4.467 4.120 0.009 0.000 0.285 60 V C -0.732 175.220 176.094 -0.236 0.000 1.014 60 V CA -0.676 61.504 62.300 -0.200 0.000 0.831 60 V CB 1.350 33.027 31.823 -0.243 0.000 1.000 60 V HN 0.732 nan 8.190 nan 0.000 0.433 61 E N 3.870 123.949 120.200 -0.201 0.000 2.191 61 E HA 0.546 4.902 4.350 0.009 0.000 0.274 61 E C -1.066 175.396 176.600 -0.231 0.000 0.948 61 E CA -0.591 55.763 56.400 -0.076 0.000 0.802 61 E CB 2.170 31.979 29.700 0.182 0.000 1.137 61 E HN 0.460 nan 8.360 nan 0.000 0.397 62 F N 0.831 120.729 119.950 -0.086 0.000 2.399 62 F HA 0.073 4.604 4.527 0.005 0.000 0.313 62 F C 1.060 176.634 175.800 -0.376 0.000 1.202 62 F CA -0.202 57.662 58.000 -0.228 0.000 1.192 62 F CB 0.522 39.362 39.000 -0.267 0.000 1.256 62 F HN 0.307 nan 8.300 nan 0.000 0.558 63 D N 0.853 121.174 120.400 -0.132 0.000 2.456 63 D HA 0.104 4.750 4.640 0.009 0.000 0.219 63 D C 0.046 176.200 176.300 -0.244 0.000 1.126 63 D CA -0.140 53.801 54.000 -0.097 0.000 0.890 63 D CB -0.161 40.643 40.800 0.006 0.000 1.025 63 D HN 0.309 nan 8.370 nan 0.000 0.511 64 H N 1.446 120.431 119.070 -0.141 0.000 2.548 64 H HA 0.281 4.842 4.556 0.008 0.000 0.366 64 H C 0.318 175.456 175.328 -0.315 0.000 1.433 64 H CA 0.014 55.816 56.048 -0.410 0.000 1.443 64 H CB 0.767 30.040 29.762 -0.815 0.000 1.594 64 H HN 0.385 nan 8.280 nan 0.000 0.608 65 Q N -0.385 119.355 119.800 -0.100 0.000 2.365 65 Q HA 0.650 4.995 4.340 0.009 0.000 0.269 65 Q C -1.073 175.054 176.000 0.212 0.000 1.061 65 Q CA -0.973 54.884 55.803 0.090 0.000 0.816 65 Q CB 2.929 31.702 28.738 0.059 0.000 1.325 65 Q HN 0.693 nan 8.270 nan 0.000 0.446 66 A N 1.524 124.525 122.820 0.302 0.000 2.430 66 A HA 0.867 5.192 4.320 0.009 0.000 0.300 66 A C -1.426 176.229 177.584 0.119 0.000 1.124 66 A CA -0.602 51.587 52.037 0.253 0.000 0.766 66 A CB 1.990 21.148 19.000 0.264 0.000 1.328 66 A HN 0.461 nan 8.150 nan 0.000 0.424 67 V N 1.610 121.565 119.914 0.068 0.000 3.040 67 V HA 0.644 4.769 4.120 0.009 0.000 0.312 67 V C -0.297 175.773 176.094 -0.040 0.000 1.115 67 V CA -0.924 61.379 62.300 0.006 0.000 0.998 67 V CB 1.978 33.796 31.823 -0.008 0.000 1.042 67 V HN 1.275 nan 8.190 nan 0.000 0.433 68 L N 3.161 124.303 121.223 -0.134 0.000 2.499 68 L HA 0.333 4.678 4.340 0.009 0.000 0.281 68 L C -0.375 176.389 176.870 -0.175 0.000 1.234 68 L CA 0.192 54.854 54.840 -0.297 0.000 0.839 68 L CB 0.137 41.763 42.059 -0.722 0.000 1.104 68 L HN 0.678 nan 8.230 nan 0.000 0.500 69 L N 2.858 124.048 121.223 -0.055 0.000 3.202 69 L HA 0.488 4.833 4.340 0.009 0.000 0.278 69 L C 0.485 177.415 176.870 0.100 0.000 1.268 69 L CA -0.133 54.728 54.840 0.034 0.000 1.034 69 L CB 0.479 42.581 42.059 0.072 0.000 1.407 69 L HN 0.909 nan 8.230 nan 0.000 0.581 70 G N -0.142 108.764 108.800 0.177 0.000 2.620 70 G HA2 0.682 4.647 3.960 0.009 0.000 0.301 70 G HA3 0.682 4.647 3.960 0.009 0.000 0.301 70 G C -1.221 173.702 174.900 0.038 0.000 1.347 70 G CA -0.282 44.909 45.100 0.150 0.000 0.971 70 G HN -0.224 nan 8.290 nan 0.000 0.488 71 K N 0.685 121.028 120.400 -0.095 0.000 2.508 71 K HA 0.530 4.855 4.320 0.009 0.000 0.260 71 K C -2.843 173.647 176.600 -0.183 0.000 0.949 71 K CA -1.896 54.307 56.287 -0.139 0.000 0.834 71 K CB 2.653 35.010 32.500 -0.239 0.000 1.365 71 K HN 0.216 nan 8.250 nan 0.000 0.437 72 P HA 0.057 nan 4.420 nan 0.000 0.271 72 P C -0.393 176.786 177.300 -0.201 0.000 1.218 72 P CA -0.163 62.851 63.100 -0.144 0.000 0.780 72 P CB 0.546 32.243 31.700 -0.005 0.000 0.901 73 S N 2.467 118.115 115.700 -0.088 0.000 2.525 73 S HA 0.485 4.960 4.470 0.009 0.000 0.278 73 S C -0.607 174.111 174.600 0.197 0.000 1.234 73 S CA -0.595 57.572 58.200 -0.054 0.000 1.058 73 S CB 0.250 63.458 63.200 0.013 0.000 0.983 73 S HN 0.254 nan 8.310 nan 0.000 0.495 82 P HA -0.094 nan 4.420 nan 0.000 0.216 82 P C 0.348 177.615 177.300 -0.055 0.000 1.150 82 P CA 1.907 64.987 63.100 -0.034 0.000 0.837 82 P CB -0.042 31.660 31.700 0.003 0.000 0.786 83 A N -0.085 122.712 122.820 -0.039 0.000 2.366 83 A HA 0.066 4.392 4.320 0.009 0.000 0.250 83 A C 0.429 177.979 177.584 -0.057 0.000 1.099 83 A CA -0.229 51.788 52.037 -0.033 0.000 0.794 83 A CB -0.405 18.585 19.000 -0.015 0.000 1.056 83 A HN 0.175 nan 8.150 nan 0.000 0.499 84 Q N -0.180 119.596 119.800 -0.040 0.000 2.332 84 Q HA 0.333 4.679 4.340 0.009 0.000 0.263 84 Q C -0.701 175.278 176.000 -0.034 0.000 0.979 84 Q CA 0.155 55.927 55.803 -0.052 0.000 0.885 84 Q CB 0.466 29.191 28.738 -0.022 0.000 1.218 84 Q HN 0.699 nan 8.270 nan 0.000 0.405 85 T N 4.598 119.121 114.554 -0.052 0.000 2.859 85 T HA 0.455 4.810 4.350 0.009 0.000 0.281 85 T C -0.119 174.593 174.700 0.021 0.000 1.005 85 T CA -0.527 61.566 62.100 -0.012 0.000 1.025 85 T CB 0.608 69.460 68.868 -0.027 0.000 0.977 85 T HN 0.509 nan 8.240 nan 0.000 0.458 86 I N 4.631 125.236 120.570 0.060 0.000 2.291 86 I HA 0.251 4.427 4.170 0.009 0.000 0.290 86 I C -2.046 174.125 176.117 0.091 0.000 1.050 86 I CA -2.193 59.162 61.300 0.091 0.000 1.245 86 I CB 0.895 38.964 38.000 0.116 0.000 1.405 86 I HN 0.334 nan 8.210 nan 0.000 0.478 87 P HA -0.088 nan 4.420 nan 0.000 0.267 87 P C 0.908 178.260 177.300 0.086 0.000 1.200 87 P CA -0.271 62.869 63.100 0.068 0.000 0.772 87 P CB 0.352 32.048 31.700 -0.008 0.000 0.855 88 W N 2.320 123.668 121.300 0.081 0.000 2.350 88 W HA -0.103 4.563 4.660 0.009 0.000 0.289 88 W C 1.144 177.709 176.519 0.076 0.000 1.215 88 W CA 1.279 58.662 57.345 0.064 0.000 1.236 88 W CB -1.843 27.645 29.460 0.047 0.000 1.130 88 W HN 0.402 nan 8.180 nan 0.000 0.541 89 G N 1.827 110.155 108.800 -0.787 0.000 2.448 89 G HA2 -0.150 3.816 3.960 0.009 0.000 0.218 89 G HA3 -0.150 3.816 3.960 0.009 0.000 0.218 89 G C 1.449 176.275 174.900 -0.122 0.000 1.135 89 G CA 0.971 45.583 45.100 -0.814 0.000 0.784 89 G HN 0.130 nan 8.290 nan 0.000 0.543 90 I N 0.854 121.427 120.570 0.006 0.000 2.353 90 I HA -0.035 4.141 4.170 0.009 0.000 0.248 90 I C 2.458 178.599 176.117 0.040 0.000 1.119 90 I CA 1.026 62.373 61.300 0.078 0.000 1.417 90 I CB -0.726 37.335 38.000 0.101 0.000 1.078 90 I HN 0.163 nan 8.210 nan 0.000 0.421 91 E N 1.138 121.366 120.200 0.048 0.000 2.107 91 E HA -0.204 4.152 4.350 0.009 0.000 0.191 91 E C 2.228 178.860 176.600 0.054 0.000 0.982 91 E CA 0.855 57.278 56.400 0.039 0.000 0.809 91 E CB -0.096 29.653 29.700 0.081 0.000 0.756 91 E HN 0.141 nan 8.360 nan 0.000 0.459 92 R N -0.179 120.380 120.500 0.100 0.000 2.096 92 R HA -0.030 4.315 4.340 0.009 0.000 0.235 92 R C 1.899 178.226 176.300 0.044 0.000 1.127 92 R CA 1.325 57.495 56.100 0.116 0.000 0.968 92 R CB -0.812 29.619 30.300 0.217 0.000 0.861 92 R HN 0.196 nan 8.270 nan 0.000 0.440 93 V N 1.086 121.011 119.914 0.018 0.000 3.646 93 V HA 0.106 4.232 4.120 0.009 0.000 0.277 93 V C -0.373 175.719 176.094 -0.003 0.000 1.274 93 V CA 0.174 62.485 62.300 0.018 0.000 1.164 93 V CB -0.602 31.252 31.823 0.050 0.000 0.926 93 V HN 0.440 nan 8.190 nan 0.000 0.442 94 K N -0.433 119.949 120.400 -0.030 0.000 3.096 94 K HA -0.240 4.086 4.320 0.009 0.000 0.266 94 K C 0.963 177.471 176.600 -0.154 0.000 1.043 94 K CA 0.882 57.119 56.287 -0.084 0.000 0.758 94 K CB -2.221 30.243 32.500 -0.059 0.000 1.260 94 K HN 0.646 nan 8.250 nan 0.000 0.481 95 A N -0.065 122.644 122.820 -0.186 0.000 1.898 95 A HA 0.031 4.357 4.320 0.009 0.000 0.214 95 A C -0.569 176.459 177.584 -0.925 0.000 1.183 95 A CA 0.875 52.736 52.037 -0.293 0.000 0.622 95 A CB -0.468 18.524 19.000 -0.013 0.000 0.824 95 A HN 0.275 nan 8.150 nan 0.000 0.444 96 P HA -0.137 nan 4.420 nan 0.000 0.220 96 P C 1.729 178.409 177.300 -1.034 0.000 1.148 96 P CA 1.843 63.806 63.100 -1.895 0.000 0.803 96 P CB -0.129 30.991 31.700 -0.967 0.000 0.782 97 S N -1.565 113.793 115.700 -0.570 0.000 2.453 97 S HA -0.067 4.409 4.470 0.009 0.000 0.231 97 S C 1.800 176.259 174.600 -0.236 0.000 1.005 97 S CA 0.882 58.903 58.200 -0.299 0.000 0.949 97 S CB -1.529 61.561 63.200 -0.184 0.000 0.774 97 S HN -0.023 nan 8.310 nan 0.000 0.510 98 V N 0.184 119.910 119.914 -0.313 0.000 2.871 98 V HA -0.002 4.123 4.120 0.009 0.000 0.256 98 V C 2.117 178.235 176.094 0.040 0.000 1.082 98 V CA 0.739 62.971 62.300 -0.114 0.000 1.105 98 V CB -1.016 30.772 31.823 -0.059 0.000 0.713 98 V HN 0.596 nan 8.190 nan 0.000 0.473 99 W N 0.990 122.294 121.300 0.006 0.000 2.392 99 W HA -0.139 4.527 4.660 0.009 0.000 0.279 99 W C 2.787 179.308 176.519 0.003 0.000 1.225 99 W CA 1.317 58.664 57.345 0.004 0.000 1.233 99 W CB -1.578 27.884 29.460 0.002 0.000 1.122 99 W HN 0.542 nan 8.180 nan 0.000 0.561 100 S N -0.002 115.808 115.700 0.182 0.000 2.399 100 S HA -0.168 4.307 4.470 0.009 0.000 0.231 100 S C 1.783 176.430 174.600 0.078 0.000 1.022 100 S CA 1.254 59.517 58.200 0.105 0.000 0.983 100 S CB -0.803 62.431 63.200 0.057 0.000 0.803 100 S HN 0.231 nan 8.310 nan 0.000 0.480 101 I N 0.509 121.124 120.570 0.075 0.000 2.206 101 I HA 0.079 4.254 4.170 0.009 0.000 0.239 101 I C 1.286 177.448 176.117 0.075 0.000 1.078 101 I CA 1.071 62.404 61.300 0.056 0.000 1.367 101 I CB -0.097 37.930 38.000 0.045 0.000 1.078 101 I HN 0.363 nan 8.210 nan 0.000 0.413 102 T N -0.220 114.406 114.554 0.120 0.000 2.957 102 T HA 0.144 4.500 4.350 0.009 0.000 0.336 102 T C -1.154 173.656 174.700 0.184 0.000 1.462 102 T CA -0.723 61.447 62.100 0.117 0.000 1.073 102 T CB 1.340 70.263 68.868 0.092 0.000 1.319 102 T HN 0.319 nan 8.240 nan 0.000 0.485 103 D N 1.335 121.793 120.400 0.097 0.000 2.368 103 D HA 0.308 4.954 4.640 0.009 0.000 0.218 103 D C 1.477 177.768 176.300 -0.016 0.000 1.112 103 D CA 0.613 54.612 54.000 -0.001 0.000 0.834 103 D CB -0.132 40.544 40.800 -0.206 0.000 0.953 103 D HN 1.168 nan 8.370 nan 0.000 0.505 104 G N 0.654 109.475 108.800 0.034 0.000 2.175 104 G HA2 -0.322 3.643 3.960 0.009 0.000 0.244 104 G HA3 -0.322 3.643 3.960 0.009 0.000 0.244 104 G C 0.797 175.689 174.900 -0.013 0.000 0.982 104 G CA 0.364 45.472 45.100 0.014 0.000 0.641 104 G HN 0.677 nan 8.290 nan 0.000 0.527 105 S N -0.213 115.477 115.700 -0.017 0.000 2.967 105 S HA 0.492 4.968 4.470 0.009 0.000 0.254 105 S C 0.600 175.193 174.600 -0.011 0.000 1.089 105 S CA 0.229 58.416 58.200 -0.023 0.000 1.183 105 S CB 0.631 63.815 63.200 -0.026 0.000 0.848 105 S HN 0.786 nan 8.310 nan 0.000 0.477 106 V N 2.707 122.616 119.914 -0.008 0.000 2.455 106 V HA 0.186 4.312 4.120 0.009 0.000 0.273 106 V C 1.661 177.715 176.094 -0.067 0.000 1.045 106 V CA 0.092 62.389 62.300 -0.006 0.000 0.976 106 V CB 0.926 32.769 31.823 0.033 0.000 0.993 106 V HN 0.679 nan 8.190 nan 0.000 0.475 107 S N 4.644 120.308 115.700 -0.060 0.000 2.400 107 S HA -0.136 4.340 4.470 0.009 0.000 0.232 107 S C 1.727 176.249 174.600 -0.131 0.000 1.025 107 S CA 2.172 60.330 58.200 -0.071 0.000 0.993 107 S CB -0.060 63.118 63.200 -0.036 0.000 0.808 107 S HN 0.647 nan 8.310 nan 0.000 0.478 108 V N 1.372 121.142 119.914 -0.241 0.000 3.380 108 V HA 0.214 4.340 4.120 0.009 0.000 0.268 108 V C 0.169 176.113 176.094 -0.250 0.000 1.168 108 V CA 0.490 62.609 62.300 -0.301 0.000 1.156 108 V CB -0.381 31.073 31.823 -0.615 0.000 0.785 108 V HN 0.399 nan 8.190 nan 0.000 0.487 109 I N 1.343 121.787 120.570 -0.211 0.000 2.315 109 I HA 0.502 4.678 4.170 0.009 0.000 0.291 109 I C -0.211 175.795 176.117 -0.186 0.000 1.006 109 I CA -0.030 61.167 61.300 -0.172 0.000 1.265 109 I CB 1.028 38.960 38.000 -0.113 0.000 1.387 109 I HN 0.317 nan 8.210 nan 0.000 0.475 110 Q N 4.394 124.047 119.800 -0.246 0.000 2.397 110 Q HA 0.618 4.964 4.340 0.009 0.000 0.275 110 Q C -1.005 174.812 176.000 -0.305 0.000 1.090 110 Q CA -0.612 54.960 55.803 -0.386 0.000 0.809 110 Q CB 3.109 31.329 28.738 -0.864 0.000 1.362 110 Q HN 0.368 nan 8.270 nan 0.000 0.431 111 V N 1.262 121.029 119.914 -0.244 0.000 2.384 111 V HA 0.800 4.926 4.120 0.009 0.000 0.287 111 V C -0.661 175.393 176.094 -0.066 0.000 1.020 111 V CA -0.836 61.395 62.300 -0.115 0.000 0.850 111 V CB 1.413 33.201 31.823 -0.059 0.000 0.987 111 V HN 0.847 nan 8.190 nan 0.000 0.436 112 A N 5.132 127.962 122.820 0.016 0.000 2.289 112 A HA 0.755 5.081 4.320 0.009 0.000 0.298 112 A C -0.527 177.118 177.584 0.102 0.000 1.208 112 A CA -0.391 51.730 52.037 0.140 0.000 0.845 112 A CB 0.917 20.056 19.000 0.231 0.000 1.125 112 A HN 0.682 nan 8.150 nan 0.000 0.517 113 V N 4.349 124.324 119.914 0.102 0.000 2.350 113 V HA 0.248 4.373 4.120 0.009 0.000 0.285 113 V C -0.781 175.356 176.094 0.072 0.000 1.014 113 V CA -0.291 62.054 62.300 0.074 0.000 0.831 113 V CB 1.030 32.885 31.823 0.054 0.000 1.000 113 V HN 0.721 nan 8.190 nan 0.000 0.433 114 L N 5.656 126.923 121.223 0.074 0.000 2.270 114 L HA 0.595 4.941 4.340 0.009 0.000 0.286 114 L C 0.210 177.125 176.870 0.074 0.000 1.059 114 L CA 0.941 55.819 54.840 0.064 0.000 0.839 114 L CB 0.294 42.392 42.059 0.066 0.000 1.221 114 L HN 0.715 nan 8.230 nan 0.000 0.431 115 D N -0.273 120.168 120.400 0.068 0.000 3.948 115 D HA 0.122 4.768 4.640 0.009 0.000 0.338 115 D C 0.551 176.894 176.300 0.072 0.000 1.541 115 D CA 0.371 54.432 54.000 0.102 0.000 0.973 115 D CB 1.479 42.367 40.800 0.146 0.000 1.449 115 D HN 0.308 nan 8.370 nan 0.000 0.624 116 T N -0.854 113.758 114.554 0.096 0.000 3.194 116 T HA 0.475 4.831 4.350 0.009 0.000 0.251 116 T C 1.038 175.754 174.700 0.027 0.000 1.132 116 T CA 0.949 63.080 62.100 0.052 0.000 1.028 116 T CB -0.045 68.859 68.868 0.060 0.000 0.976 116 T HN 0.824 nan 8.240 nan 0.000 0.535 117 G N -0.038 108.777 108.800 0.025 0.000 2.526 117 G HA2 0.147 4.112 3.960 0.009 0.000 0.250 117 G HA3 0.147 4.112 3.960 0.009 0.000 0.250 117 G C -1.110 173.804 174.900 0.023 0.000 1.289 117 G CA -0.470 44.637 45.100 0.012 0.000 0.947 117 G HN 1.025 nan 8.290 nan 0.000 0.517 118 V N -0.353 119.586 119.914 0.041 0.000 2.971 118 V HA 0.658 4.784 4.120 0.009 0.000 0.309 118 V C -0.995 175.133 176.094 0.057 0.000 1.130 118 V CA 0.001 62.326 62.300 0.040 0.000 0.964 118 V CB 2.021 33.877 31.823 0.055 0.000 1.029 118 V HN 1.139 nan 8.190 nan 0.000 0.427 119 D N 4.007 124.396 120.400 -0.018 0.000 2.498 119 D HA 0.096 4.742 4.640 0.009 0.000 0.229 119 D C 0.946 177.156 176.300 -0.150 0.000 1.188 119 D CA 0.009 53.944 54.000 -0.109 0.000 1.028 119 D CB 0.089 40.842 40.800 -0.080 0.000 1.087 119 D HN 0.638 nan 8.370 nan 0.000 0.510 120 Y N 1.152 121.457 120.300 0.009 0.000 2.465 120 Y HA -0.099 4.456 4.550 0.009 0.000 0.289 120 Y C 1.122 177.042 175.900 0.032 0.000 1.150 120 Y CA 1.048 59.158 58.100 0.016 0.000 1.293 120 Y CB -0.357 38.105 38.460 0.002 0.000 0.977 120 Y HN 0.168 nan 8.280 nan 0.000 0.556 121 D N -0.889 119.207 120.400 -0.507 0.000 2.424 121 D HA 0.012 4.658 4.640 0.009 0.000 0.220 121 D C -0.283 175.941 176.300 -0.126 0.000 1.150 121 D CA -0.468 53.386 54.000 -0.242 0.000 0.831 121 D CB -1.395 39.204 40.800 -0.336 0.000 0.981 121 D HN 0.596 nan 8.370 nan 0.000 0.500 122 H N 1.625 120.589 119.070 -0.175 0.000 2.964 122 H HA 0.075 4.637 4.556 0.010 0.000 0.328 122 H C -1.223 174.065 175.328 -0.067 0.000 1.030 122 H CA -0.959 55.010 56.048 -0.132 0.000 1.445 122 H CB 1.311 30.989 29.762 -0.140 0.000 1.449 122 H HN -0.166 nan 8.280 nan 0.000 0.581 123 P HA -0.139 nan 4.420 nan 0.000 0.222 123 P C 0.542 177.959 177.300 0.194 0.000 1.147 123 P CA 1.066 64.211 63.100 0.075 0.000 0.790 123 P CB 0.409 32.110 31.700 0.001 0.000 0.780 124 D N -1.401 119.270 120.400 0.451 0.000 2.339 124 D HA 0.109 4.755 4.640 0.009 0.000 0.217 124 D C 1.607 177.948 176.300 0.069 0.000 1.050 124 D CA 0.372 54.518 54.000 0.242 0.000 0.856 124 D CB -0.021 40.959 40.800 0.300 0.000 0.922 124 D HN 0.154 nan 8.370 nan 0.000 0.518 125 L N -1.231 120.034 121.223 0.071 0.000 2.730 125 L HA 0.350 4.695 4.340 0.009 0.000 0.236 125 L C 2.303 179.195 176.870 0.037 0.000 1.061 125 L CA 0.355 55.196 54.840 0.001 0.000 0.898 125 L CB -0.264 41.768 42.059 -0.046 0.000 1.270 125 L HN -0.146 nan 8.230 nan 0.000 0.500 126 A N 1.308 124.169 122.820 0.067 0.000 1.915 126 A HA -0.318 4.008 4.320 0.009 0.000 0.220 126 A C 2.440 180.063 177.584 0.065 0.000 1.198 126 A CA 2.491 54.571 52.037 0.072 0.000 0.647 126 A CB -0.811 18.230 19.000 0.067 0.000 0.825 126 A HN 0.392 nan 8.150 nan 0.000 0.456 127 A N -0.659 122.187 122.820 0.044 0.000 2.024 127 A HA -0.173 4.153 4.320 0.009 0.000 0.220 127 A C 1.704 179.306 177.584 0.031 0.000 1.164 127 A CA 1.814 53.871 52.037 0.033 0.000 0.643 127 A CB -0.487 18.522 19.000 0.016 0.000 0.806 127 A HN 0.573 nan 8.150 nan 0.000 0.451 128 N N -0.271 118.444 118.700 0.025 0.000 2.280 128 N HA 0.112 4.858 4.740 0.009 0.000 0.192 128 N C -0.170 175.375 175.510 0.060 0.000 1.109 128 N CA 0.128 53.191 53.050 0.022 0.000 0.855 128 N CB 0.248 38.729 38.487 -0.011 0.000 0.974 128 N HN 0.278 nan 8.380 nan 0.000 0.482 129 I N 1.527 122.149 120.570 0.086 0.000 2.329 129 I HA 0.112 4.288 4.170 0.009 0.000 0.295 129 I C 1.336 177.552 176.117 0.166 0.000 1.109 129 I CA -0.275 61.103 61.300 0.130 0.000 1.297 129 I CB 0.075 38.157 38.000 0.137 0.000 1.433 129 I HN -0.056 nan 8.210 nan 0.000 0.509 130 A N 6.269 129.229 122.820 0.234 0.000 1.984 130 A HA 0.009 4.335 4.320 0.009 0.000 0.214 130 A C 0.454 178.248 177.584 0.350 0.000 1.173 130 A CA 0.491 52.698 52.037 0.283 0.000 0.673 130 A CB 0.203 19.403 19.000 0.332 0.000 0.830 130 A HN 0.685 nan 8.150 nan 0.000 0.453 131 W N -1.448 119.925 121.300 0.121 0.000 3.439 131 W HA 0.507 5.172 4.660 0.009 0.000 0.323 131 W C -1.647 174.856 176.519 -0.026 0.000 1.174 131 W CA -1.529 55.774 57.345 -0.069 0.000 1.224 131 W CB 1.111 30.306 29.460 -0.441 0.000 1.348 131 W HN 0.143 nan 8.180 nan 0.000 0.498 132 c N 8.694 127.153 118.600 -0.234 0.000 2.364 132 c HA 0.876 5.451 4.570 0.009 0.000 0.324 132 c C -0.651 173.083 174.090 -0.594 0.000 1.234 132 c CA -0.081 56.080 56.329 -0.280 0.000 1.417 132 c CB -0.415 42.041 42.510 -0.089 0.000 2.101 132 c HN 0.731 nan 8.230 nan 0.000 0.466 133 V N 3.212 122.719 119.914 -0.678 0.000 3.159 133 V HA 0.962 5.088 4.120 0.009 0.000 0.308 133 V C -0.557 175.318 176.094 -0.366 0.000 1.190 133 V CA -0.300 61.602 62.300 -0.664 0.000 1.037 133 V CB 1.581 32.785 31.823 -1.033 0.000 1.060 133 V HN 1.007 nan 8.190 nan 0.000 0.437 134 S N 0.152 115.697 115.700 -0.258 0.000 2.541 134 S HA 0.706 5.182 4.470 0.009 0.000 0.280 134 S C 0.265 174.786 174.600 -0.133 0.000 1.112 134 S CA 0.267 58.371 58.200 -0.160 0.000 0.925 134 S CB 2.068 65.200 63.200 -0.113 0.000 1.067 134 S HN 1.844 nan 8.310 nan 0.000 0.479 135 T N 1.894 116.383 114.554 -0.108 0.000 3.084 135 T HA 0.372 4.728 4.350 0.009 0.000 0.270 135 T C 0.548 175.197 174.700 -0.085 0.000 1.008 135 T CA -0.283 61.749 62.100 -0.114 0.000 0.900 135 T CB -0.479 68.310 68.868 -0.132 0.000 1.084 135 T HN 0.524 nan 8.240 nan 0.000 0.538 136 L N 2.060 123.250 121.223 -0.056 0.000 2.543 136 L HA 0.205 4.550 4.340 0.009 0.000 0.285 136 L C 1.030 177.883 176.870 -0.028 0.000 1.236 136 L CA 0.109 54.931 54.840 -0.031 0.000 0.871 136 L CB 0.005 42.052 42.059 -0.021 0.000 1.121 136 L HN 0.421 nan 8.230 nan 0.000 0.501 137 R N 1.716 122.208 120.500 -0.013 0.000 3.863 137 R HA -0.225 4.120 4.340 0.009 0.000 0.313 137 R C 0.999 177.290 176.300 -0.015 0.000 1.202 137 R CA 0.457 56.554 56.100 -0.004 0.000 0.852 137 R CB -2.229 28.074 30.300 0.005 0.000 1.292 137 R HN 1.140 nan 8.270 nan 0.000 0.519 138 G N 0.548 109.316 108.800 -0.054 0.000 2.143 138 G HA2 -0.393 3.573 3.960 0.009 0.000 0.249 138 G HA3 -0.393 3.573 3.960 0.009 0.000 0.249 138 G C -0.069 174.795 174.900 -0.061 0.000 0.981 138 G CA 0.706 45.749 45.100 -0.095 0.000 0.665 138 G HN 0.490 nan 8.290 nan 0.000 0.528 139 K N 0.464 120.837 120.400 -0.045 0.000 2.307 139 K HA 0.629 4.955 4.320 0.009 0.000 0.263 139 K C 0.048 176.628 176.600 -0.033 0.000 0.973 139 K CA -0.806 55.477 56.287 -0.006 0.000 0.846 139 K CB 1.727 34.229 32.500 0.002 0.000 1.100 139 K HN 0.076 nan 8.250 nan 0.000 0.438 140 V N 3.789 123.706 119.914 0.005 0.000 2.405 140 V HA 0.170 4.296 4.120 0.009 0.000 0.264 140 V C -0.146 175.941 176.094 -0.010 0.000 1.048 140 V CA -0.258 62.035 62.300 -0.010 0.000 0.966 140 V CB 0.671 32.531 31.823 0.061 0.000 1.015 140 V HN 0.814 nan 8.190 nan 0.000 0.477 141 S N 3.305 118.972 115.700 -0.055 0.000 2.502 141 S HA 0.438 4.914 4.470 0.009 0.000 0.304 141 S C 0.730 175.270 174.600 -0.101 0.000 1.097 141 S CA -0.110 58.056 58.200 -0.057 0.000 1.045 141 S CB 1.570 64.735 63.200 -0.058 0.000 1.019 141 S HN 0.919 nan 8.310 nan 0.000 0.481 142 T N 1.348 115.863 114.554 -0.065 0.000 3.223 142 T HA 0.346 4.701 4.350 0.009 0.000 0.259 142 T C 0.127 174.771 174.700 -0.094 0.000 1.015 142 T CA -0.346 61.700 62.100 -0.090 0.000 0.908 142 T CB -0.368 68.514 68.868 0.024 0.000 1.054 142 T HN 0.483 nan 8.240 nan 0.000 0.567 143 K N 1.279 121.624 120.400 -0.092 0.000 2.297 143 K HA 0.351 4.676 4.320 0.009 0.000 0.286 143 K C 0.954 177.467 176.600 -0.147 0.000 1.053 143 K CA -0.403 55.826 56.287 -0.097 0.000 0.940 143 K CB 1.254 33.715 32.500 -0.065 0.000 1.019 143 K HN 0.168 nan 8.250 nan 0.000 0.475 144 L N 3.225 124.324 121.223 -0.207 0.000 2.081 144 L HA -0.278 4.068 4.340 0.009 0.000 0.212 144 L C 2.476 179.232 176.870 -0.191 0.000 1.080 144 L CA 1.557 56.190 54.840 -0.345 0.000 0.754 144 L CB -0.592 41.106 42.059 -0.602 0.000 0.893 144 L HN 0.669 nan 8.230 nan 0.000 0.433 145 R N -0.403 120.043 120.500 -0.090 0.000 2.127 145 R HA -0.161 4.185 4.340 0.009 0.000 0.238 145 R C 1.264 177.551 176.300 -0.021 0.000 1.134 145 R CA 1.687 57.776 56.100 -0.019 0.000 0.975 145 R CB -0.543 29.750 30.300 -0.011 0.000 0.865 145 R HN 0.325 nan 8.270 nan 0.000 0.447 146 D N 0.788 121.156 120.400 -0.054 0.000 2.249 146 D HA -0.042 4.604 4.640 0.009 0.000 0.205 146 D C 1.814 178.078 176.300 -0.059 0.000 0.962 146 D CA 1.159 55.129 54.000 -0.050 0.000 0.860 146 D CB 0.201 40.964 40.800 -0.063 0.000 0.955 146 D HN 0.492 nan 8.370 nan 0.000 0.505 147 c N 0.372 118.920 118.600 -0.086 0.000 2.673 147 c HA 0.649 5.225 4.570 0.009 0.000 0.264 147 c C 1.336 175.425 174.090 -0.001 0.000 1.304 147 c CA -0.546 55.731 56.329 -0.086 0.000 1.727 147 c CB -0.911 41.498 42.510 -0.168 0.000 1.932 147 c HN 0.099 nan 8.230 nan 0.000 0.563 148 A N 1.935 124.794 122.820 0.064 0.000 2.531 148 A HA 0.333 4.659 4.320 0.009 0.000 0.236 148 A C 0.004 177.621 177.584 0.055 0.000 1.062 148 A CA 0.393 52.518 52.037 0.147 0.000 0.760 148 A CB -0.009 19.109 19.000 0.197 0.000 0.995 148 A HN 0.627 nan 8.150 nan 0.000 0.501 149 D N 0.841 121.261 120.400 0.033 0.000 2.343 149 D HA 0.190 4.836 4.640 0.009 0.000 0.255 149 D C 0.524 176.804 176.300 -0.032 0.000 1.187 149 D CA 0.095 54.089 54.000 -0.009 0.000 0.875 149 D CB 0.786 41.564 40.800 -0.037 0.000 1.136 149 D HN 0.393 nan 8.370 nan 0.000 0.469 150 Q N 2.743 122.529 119.800 -0.025 0.000 2.282 150 Q HA 0.056 4.402 4.340 0.009 0.000 0.206 150 Q C 0.625 176.605 176.000 -0.034 0.000 0.878 150 Q CA 0.023 55.810 55.803 -0.027 0.000 0.944 150 Q CB 0.517 29.250 28.738 -0.010 0.000 1.100 150 Q HN 0.583 nan 8.270 nan 0.000 0.509 151 N N -0.477 118.196 118.700 -0.045 0.000 2.672 151 N HA -0.015 4.731 4.740 0.009 0.000 0.229 151 N C 1.094 176.543 175.510 -0.102 0.000 1.043 151 N CA 1.472 54.507 53.050 -0.025 0.000 0.932 151 N CB 1.152 39.647 38.487 0.013 0.000 1.500 151 N HN 0.202 nan 8.380 nan 0.000 0.445 152 G N 0.527 109.215 108.800 -0.187 0.000 2.278 152 G HA2 -0.241 3.724 3.960 0.009 0.000 0.210 152 G HA3 -0.241 3.724 3.960 0.009 0.000 0.210 152 G C 0.907 175.766 174.900 -0.069 0.000 1.000 152 G CA 0.472 45.257 45.100 -0.525 0.000 0.635 152 G HN 0.554 nan 8.290 nan 0.000 0.495 153 H N 1.392 120.486 119.070 0.039 0.000 2.290 153 H HA -0.088 4.473 4.556 0.010 0.000 0.298 153 H C 2.746 178.142 175.328 0.114 0.000 1.087 153 H CA 2.764 58.887 56.048 0.125 0.000 1.291 153 H CB -0.640 29.163 29.762 0.067 0.000 1.369 153 H HN 0.439 nan 8.280 nan 0.000 0.492 154 G N -0.436 108.470 108.800 0.175 0.000 2.469 154 G HA2 -0.283 3.683 3.960 0.009 0.000 0.219 154 G HA3 -0.283 3.683 3.960 0.009 0.000 0.219 154 G C 1.776 176.693 174.900 0.028 0.000 1.150 154 G CA 1.433 46.585 45.100 0.087 0.000 0.763 154 G HN 0.439 nan 8.290 nan 0.000 0.561 155 T N -0.609 113.952 114.554 0.012 0.000 2.867 155 T HA -0.066 4.289 4.350 0.009 0.000 0.268 155 T C 1.969 176.673 174.700 0.006 0.000 1.057 155 T CA 1.126 63.212 62.100 -0.024 0.000 1.136 155 T CB -0.264 68.557 68.868 -0.079 0.000 0.874 155 T HN 0.423 nan 8.240 nan 0.000 0.466 156 H N 0.633 119.705 119.070 0.003 0.000 2.333 156 H HA 0.037 4.598 4.556 0.009 0.000 0.302 156 H C 2.283 177.565 175.328 -0.077 0.000 1.075 156 H CA 1.226 57.288 56.048 0.023 0.000 1.348 156 H CB -0.289 29.535 29.762 0.105 0.000 1.393 156 H HN 0.126 nan 8.280 nan 0.000 0.509 157 V N 1.609 121.531 119.914 0.014 0.000 2.252 157 V HA -0.288 3.838 4.120 0.009 0.000 0.249 157 V C 2.906 178.952 176.094 -0.080 0.000 1.056 157 V CA 2.004 64.272 62.300 -0.055 0.000 1.022 157 V CB -0.634 31.137 31.823 -0.086 0.000 0.641 157 V HN 0.346 nan 8.190 nan 0.000 0.445 158 I N 0.542 121.075 120.570 -0.062 0.000 2.208 158 I HA -0.224 3.952 4.170 0.009 0.000 0.245 158 I C 2.537 178.588 176.117 -0.111 0.000 1.097 158 I CA 1.789 63.049 61.300 -0.065 0.000 1.363 158 I CB -0.841 37.135 38.000 -0.039 0.000 1.051 158 I HN 0.430 nan 8.210 nan 0.000 0.413 159 G N -0.372 108.334 108.800 -0.157 0.000 2.422 159 G HA2 -0.210 3.756 3.960 0.009 0.000 0.218 159 G HA3 -0.210 3.756 3.960 0.009 0.000 0.218 159 G C 1.642 176.420 174.900 -0.203 0.000 1.146 159 G CA 1.299 46.282 45.100 -0.195 0.000 0.769 159 G HN 0.286 nan 8.290 nan 0.000 0.547 160 T N 1.141 115.547 114.554 -0.246 0.000 2.867 160 T HA 0.027 4.382 4.350 0.009 0.000 0.268 160 T C 2.362 176.914 174.700 -0.246 0.000 1.057 160 T CA 0.700 62.620 62.100 -0.300 0.000 1.136 160 T CB -0.078 68.570 68.868 -0.366 0.000 0.874 160 T HN 0.280 nan 8.240 nan 0.000 0.466 161 I N 0.650 121.120 120.570 -0.166 0.000 2.233 161 I HA 0.018 4.194 4.170 0.009 0.000 0.243 161 I C 2.060 178.123 176.117 -0.089 0.000 1.093 161 I CA 1.075 62.312 61.300 -0.106 0.000 1.380 161 I CB -0.090 37.870 38.000 -0.066 0.000 1.067 161 I HN 0.143 nan 8.210 nan 0.000 0.413 162 A N 0.305 123.065 122.820 -0.101 0.000 2.592 162 A HA 0.662 4.988 4.320 0.009 0.000 0.290 162 A C 0.559 178.077 177.584 -0.111 0.000 0.998 162 A CA -0.246 51.731 52.037 -0.099 0.000 0.983 162 A CB -0.216 18.741 19.000 -0.072 0.000 1.240 162 A HN 0.164 nan 8.150 nan 0.000 0.535 163 A N 0.432 123.180 122.820 -0.120 0.000 2.498 163 A HA 0.514 4.840 4.320 0.009 0.000 0.239 163 A C 0.354 177.866 177.584 -0.120 0.000 1.068 163 A CA 0.026 51.999 52.037 -0.106 0.000 0.766 163 A CB -0.176 18.771 19.000 -0.088 0.000 1.003 163 A HN 0.581 nan 8.150 nan 0.000 0.497 164 L N 1.718 122.888 121.223 -0.088 0.000 2.483 164 L HA 0.049 4.395 4.340 0.009 0.000 0.276 164 L C 0.862 177.647 176.870 -0.140 0.000 1.213 164 L CA -0.251 54.522 54.840 -0.112 0.000 0.843 164 L CB 0.153 42.178 42.059 -0.056 0.000 1.107 164 L HN 0.769 nan 8.230 nan 0.000 0.487 165 N N 2.609 121.183 118.700 -0.210 0.000 2.469 165 N HA 0.179 4.925 4.740 0.009 0.000 0.239 165 N C -0.863 174.583 175.510 -0.106 0.000 1.053 165 N CA -0.227 52.697 53.050 -0.211 0.000 0.937 165 N CB -0.054 38.207 38.487 -0.376 0.000 1.163 165 N HN 0.760 nan 8.380 nan 0.000 0.509 166 N N 1.311 119.977 118.700 -0.057 0.000 3.662 166 N HA 0.266 5.012 4.740 0.009 0.000 0.343 166 N C -0.853 174.651 175.510 -0.010 0.000 1.583 166 N CA -0.386 52.649 53.050 -0.026 0.000 0.710 166 N CB 0.328 38.805 38.487 -0.017 0.000 2.746 166 N HN 0.025 nan 8.380 nan 0.000 0.577 167 D N -0.248 120.151 120.400 -0.001 0.000 2.424 167 D HA 0.316 4.961 4.640 0.009 0.000 0.220 167 D C -0.004 176.294 176.300 -0.005 0.000 1.150 167 D CA 0.127 54.127 54.000 -0.000 0.000 0.831 167 D CB 0.511 41.313 40.800 0.004 0.000 0.981 167 D HN 0.568 nan 8.370 nan 0.000 0.500 168 I N -4.678 115.890 120.570 -0.004 0.000 2.934 168 I HA 0.712 4.887 4.170 0.009 0.000 0.306 168 I C 0.996 177.080 176.117 -0.056 0.000 1.110 168 I CA -0.719 60.573 61.300 -0.013 0.000 1.019 168 I CB 2.285 40.316 38.000 0.051 0.000 1.227 168 I HN 0.019 nan 8.210 nan 0.000 0.434 169 G N 2.625 111.295 108.800 -0.217 0.000 2.602 169 G HA2 -0.191 3.774 3.960 0.009 0.000 0.310 169 G HA3 -0.191 3.774 3.960 0.009 0.000 0.310 169 G C 0.174 174.870 174.900 -0.341 0.000 1.183 169 G CA 1.472 46.220 45.100 -0.586 0.000 0.979 169 G HN 1.842 nan 8.290 nan 0.000 0.545 170 V N -3.216 116.625 119.914 -0.121 0.000 3.271 170 V HA 0.951 5.077 4.120 0.009 0.000 0.305 170 V C 0.045 176.121 176.094 -0.030 0.000 1.303 170 V CA 0.061 62.326 62.300 -0.058 0.000 1.038 170 V CB 1.238 33.048 31.823 -0.021 0.000 1.197 170 V HN 2.202 nan 8.190 nan 0.000 0.478 171 V N -0.275 119.625 119.914 -0.024 0.000 2.891 171 V HA 0.821 4.947 4.120 0.009 0.000 0.304 171 V C 0.243 176.313 176.094 -0.039 0.000 1.171 171 V CA 0.524 62.792 62.300 -0.054 0.000 0.943 171 V CB 1.453 33.252 31.823 -0.039 0.000 1.037 171 V HN 1.578 nan 8.190 nan 0.000 0.427 172 G N 3.415 112.155 108.800 -0.100 0.000 2.562 172 G HA2 0.436 4.401 3.960 0.009 0.000 0.275 172 G HA3 0.436 4.401 3.960 0.009 0.000 0.275 172 G C 0.993 175.928 174.900 0.058 0.000 1.196 172 G CA 0.222 45.278 45.100 -0.073 0.000 0.908 172 G HN 0.922 nan 8.290 nan 0.000 0.524 173 V N 0.713 120.667 119.914 0.066 0.000 2.380 173 V HA -0.048 4.078 4.120 0.009 0.000 0.251 173 V C 1.930 178.206 176.094 0.303 0.000 1.063 173 V CA 2.348 64.771 62.300 0.205 0.000 1.055 173 V CB -0.583 31.287 31.823 0.080 0.000 0.657 173 V HN 0.875 nan 8.190 nan 0.000 0.455 174 A N -0.003 122.872 122.820 0.092 0.000 3.030 174 A HA 0.542 4.868 4.320 0.009 0.000 0.335 174 A C -1.628 175.876 177.584 -0.134 0.000 1.089 174 A CA -0.870 51.183 52.037 0.027 0.000 0.807 174 A CB 0.507 19.526 19.000 0.032 0.000 1.099 174 A HN 0.297 nan 8.150 nan 0.000 0.474 175 P HA -0.005 nan 4.420 nan 0.000 0.242 175 P C 1.048 178.199 177.300 -0.247 0.000 1.197 175 P CA 1.331 64.225 63.100 -0.344 0.000 0.765 175 P CB 0.295 31.628 31.700 -0.612 0.000 0.936 176 G N -0.444 108.237 108.800 -0.199 0.000 3.192 176 G HA2 0.112 4.078 3.960 0.009 0.000 0.239 176 G HA3 0.112 4.078 3.960 0.009 0.000 0.239 176 G C 0.126 174.979 174.900 -0.078 0.000 1.084 176 G CA 0.053 45.079 45.100 -0.123 0.000 0.784 176 G HN 0.201 nan 8.290 nan 0.000 0.540 177 V N 0.990 120.860 119.914 -0.073 0.000 2.686 177 V HA 0.248 4.374 4.120 0.009 0.000 0.295 177 V C 0.066 176.128 176.094 -0.053 0.000 1.055 177 V CA -0.494 61.771 62.300 -0.058 0.000 1.050 177 V CB 1.261 33.053 31.823 -0.051 0.000 0.984 177 V HN 0.440 nan 8.190 nan 0.000 0.482 178 Q N 5.506 125.270 119.800 -0.059 0.000 2.332 178 Q HA 0.361 4.707 4.340 0.009 0.000 0.263 178 Q C -0.633 175.327 176.000 -0.066 0.000 0.979 178 Q CA 0.143 55.920 55.803 -0.042 0.000 0.885 178 Q CB 0.983 29.691 28.738 -0.050 0.000 1.218 178 Q HN 0.530 nan 8.270 nan 0.000 0.405 179 I N 2.991 123.570 120.570 0.016 0.000 2.404 179 I HA 0.215 4.391 4.170 0.009 0.000 0.293 179 I C -0.894 175.374 176.117 0.252 0.000 0.992 179 I CA -0.813 60.520 61.300 0.054 0.000 1.149 179 I CB 0.998 39.032 38.000 0.056 0.000 1.315 179 I HN 0.549 nan 8.210 nan 0.000 0.446 180 Y N 3.564 123.931 120.300 0.112 0.000 2.367 180 Y HA 0.221 4.776 4.550 0.009 0.000 0.342 180 Y C 0.906 176.839 175.900 0.054 0.000 0.979 180 Y CA -1.033 57.163 58.100 0.160 0.000 1.161 180 Y CB 1.358 39.981 38.460 0.271 0.000 1.155 180 Y HN 0.419 nan 8.280 nan 0.000 0.503 181 S N 3.538 119.320 115.700 0.138 0.000 2.430 181 S HA 0.549 5.024 4.470 0.009 0.000 0.289 181 S C -0.759 173.785 174.600 -0.094 0.000 1.143 181 S CA -0.521 57.695 58.200 0.026 0.000 1.067 181 S CB -0.080 63.128 63.200 0.014 0.000 0.964 181 S HN 0.350 nan 8.310 nan 0.000 0.485 182 V N 7.018 126.900 119.914 -0.054 0.000 2.304 182 V HA 0.402 4.528 4.120 0.009 0.000 0.278 182 V C 0.250 176.307 176.094 -0.061 0.000 1.018 182 V CA -0.880 61.356 62.300 -0.107 0.000 0.814 182 V CB 0.723 32.520 31.823 -0.042 0.000 1.021 182 V HN 0.841 nan 8.190 nan 0.000 0.440 183 R N 3.998 124.444 120.500 -0.090 0.000 2.291 183 R HA 0.316 4.662 4.340 0.009 0.000 0.333 183 R C 0.633 176.911 176.300 -0.036 0.000 1.082 183 R CA 0.115 56.187 56.100 -0.047 0.000 0.948 183 R CB 0.819 31.085 30.300 -0.057 0.000 1.009 183 R HN 0.654 nan 8.270 nan 0.000 0.460 184 V N 2.612 122.523 119.914 -0.006 0.000 3.556 184 V HA 0.346 4.472 4.120 0.009 0.000 0.287 184 V C 0.109 176.216 176.094 0.021 0.000 1.422 184 V CA -0.110 62.194 62.300 0.007 0.000 1.038 184 V CB -0.196 31.642 31.823 0.024 0.000 0.850 184 V HN 0.434 nan 8.190 nan 0.000 0.437 185 L N 2.062 123.296 121.223 0.018 0.000 2.342 185 L HA 0.652 4.998 4.340 0.009 0.000 0.271 185 L C -0.210 176.664 176.870 0.007 0.000 1.008 185 L CA -0.838 54.012 54.840 0.016 0.000 0.818 185 L CB 1.819 43.883 42.059 0.009 0.000 1.296 185 L HN 0.278 nan 8.230 nan 0.000 0.427 186 D N 1.188 121.591 120.400 0.006 0.000 2.469 186 D HA 0.265 4.911 4.640 0.009 0.000 0.278 186 D C 1.118 177.418 176.300 -0.001 0.000 1.231 186 D CA -0.179 53.823 54.000 0.003 0.000 1.075 186 D CB 0.473 41.277 40.800 0.006 0.000 1.121 186 D HN 0.503 nan 8.370 nan 0.000 0.571 187 A N -0.708 122.112 122.820 0.000 0.000 1.986 187 A HA -0.228 4.098 4.320 0.009 0.000 0.220 187 A C 1.945 179.529 177.584 0.001 0.000 1.171 187 A CA 1.378 53.415 52.037 0.000 0.000 0.640 187 A CB -0.682 18.319 19.000 0.003 0.000 0.811 187 A HN 0.507 nan 8.150 nan 0.000 0.451 188 R N -1.478 119.021 120.500 -0.001 0.000 2.310 188 R HA 0.235 4.581 4.340 0.009 0.000 0.202 188 R C 1.189 177.473 176.300 -0.026 0.000 0.933 188 R CA 0.515 56.612 56.100 -0.005 0.000 1.054 188 R CB -0.109 30.191 30.300 0.000 0.000 0.985 188 R HN 0.711 nan 8.270 nan 0.000 0.489 189 G N 1.230 110.009 108.800 -0.035 0.000 2.143 189 G HA2 -0.291 3.675 3.960 0.009 0.000 0.249 189 G HA3 -0.291 3.675 3.960 0.009 0.000 0.249 189 G C 0.026 174.894 174.900 -0.053 0.000 0.981 189 G CA 0.456 45.509 45.100 -0.079 0.000 0.665 189 G HN 0.355 nan 8.290 nan 0.000 0.528 190 S N -0.219 115.472 115.700 -0.016 0.000 2.541 190 S HA 0.756 5.231 4.470 0.009 0.000 0.283 190 S C 0.441 175.060 174.600 0.032 0.000 1.196 190 S CA 0.626 58.833 58.200 0.010 0.000 1.062 190 S CB 1.317 64.526 63.200 0.015 0.000 1.009 190 S HN 1.646 nan 8.310 nan 0.000 0.502 191 G N 1.968 110.806 108.800 0.065 0.000 2.638 191 G HA2 0.520 4.486 3.960 0.009 0.000 0.302 191 G HA3 0.520 4.486 3.960 0.009 0.000 0.302 191 G C -0.677 174.311 174.900 0.147 0.000 1.365 191 G CA -0.655 44.499 45.100 0.089 0.000 0.987 191 G HN 0.939 nan 8.290 nan 0.000 0.495 192 S N 1.069 116.854 115.700 0.141 0.000 2.565 192 S HA 0.225 4.700 4.470 0.009 0.000 0.276 192 S C 0.851 175.646 174.600 0.324 0.000 1.326 192 S CA -0.574 57.747 58.200 0.202 0.000 1.045 192 S CB 0.906 64.189 63.200 0.138 0.000 0.918 192 S HN 0.579 nan 8.310 nan 0.000 0.505 193 Y N 1.766 122.163 120.300 0.162 0.000 2.207 193 Y HA -0.244 4.312 4.550 0.009 0.000 0.287 193 Y C 3.074 179.150 175.900 0.293 0.000 1.156 193 Y CA 1.134 59.356 58.100 0.203 0.000 1.182 193 Y CB -0.218 38.382 38.460 0.233 0.000 0.979 193 Y HN 0.939 nan 8.280 nan 0.000 0.521 194 S N -0.266 115.708 115.700 0.457 0.000 2.368 194 S HA -0.203 4.273 4.470 0.009 0.000 0.225 194 S C 1.467 176.217 174.600 0.250 0.000 1.030 194 S CA 1.542 59.975 58.200 0.388 0.000 0.999 194 S CB -0.473 62.840 63.200 0.188 0.000 0.844 194 S HN 0.370 nan 8.310 nan 0.000 0.459 195 D N 1.744 122.231 120.400 0.146 0.000 2.144 195 D HA 0.056 4.701 4.640 0.009 0.000 0.199 195 D C 1.912 178.255 176.300 0.071 0.000 0.984 195 D CA 0.933 54.964 54.000 0.051 0.000 0.834 195 D CB -0.390 40.429 40.800 0.031 0.000 0.955 195 D HN 0.460 nan 8.370 nan 0.000 0.465 196 I N 1.074 121.714 120.570 0.116 0.000 2.252 196 I HA -0.218 3.957 4.170 0.009 0.000 0.245 196 I C 2.451 178.630 176.117 0.103 0.000 1.102 196 I CA 0.886 62.233 61.300 0.078 0.000 1.385 196 I CB -0.149 37.870 38.000 0.032 0.000 1.064 196 I HN -0.081 nan 8.210 nan 0.000 0.414 197 A N 0.930 123.862 122.820 0.187 0.000 1.933 197 A HA -0.168 4.158 4.320 0.009 0.000 0.218 197 A C 2.275 180.067 177.584 0.346 0.000 1.175 197 A CA 1.478 53.666 52.037 0.251 0.000 0.628 197 A CB -0.800 18.425 19.000 0.375 0.000 0.814 197 A HN 0.396 nan 8.150 nan 0.000 0.444 198 I N -0.420 120.318 120.570 0.280 0.000 2.394 198 I HA -0.165 4.011 4.170 0.009 0.000 0.251 198 I C 2.617 178.752 176.117 0.030 0.000 1.136 198 I CA 0.949 62.268 61.300 0.032 0.000 1.425 198 I CB -0.463 37.250 38.000 -0.478 0.000 1.079 198 I HN 0.400 nan 8.210 nan 0.000 0.425 199 G N 1.142 109.965 108.800 0.039 0.000 2.402 199 G HA2 -0.171 3.795 3.960 0.009 0.000 0.216 199 G HA3 -0.171 3.795 3.960 0.009 0.000 0.216 199 G C 1.687 176.644 174.900 0.094 0.000 1.162 199 G CA 0.479 45.603 45.100 0.040 0.000 0.777 199 G HN 0.293 nan 8.290 nan 0.000 0.539 200 I N 0.508 121.145 120.570 0.111 0.000 2.226 200 I HA -0.147 4.029 4.170 0.009 0.000 0.245 200 I C 2.626 178.833 176.117 0.149 0.000 1.100 200 I CA 1.483 62.854 61.300 0.119 0.000 1.374 200 I CB -0.197 37.860 38.000 0.094 0.000 1.057 200 I HN 0.303 nan 8.210 nan 0.000 0.413 201 E N 0.654 120.965 120.200 0.185 0.000 2.097 201 E HA -0.291 4.065 4.350 0.009 0.000 0.196 201 E C 2.207 178.934 176.600 0.212 0.000 1.000 201 E CA 1.361 57.894 56.400 0.223 0.000 0.804 201 E CB 0.079 29.992 29.700 0.354 0.000 0.740 201 E HN 0.405 nan 8.360 nan 0.000 0.454 202 Q N -0.219 119.703 119.800 0.202 0.000 2.124 202 Q HA -0.120 4.225 4.340 0.009 0.000 0.202 202 Q C 2.119 178.317 176.000 0.330 0.000 0.977 202 Q CA 1.328 57.285 55.803 0.257 0.000 0.850 202 Q CB -0.328 28.513 28.738 0.172 0.000 0.901 202 Q HN 0.411 nan 8.270 nan 0.000 0.429 203 A N 0.722 123.709 122.820 0.277 0.000 1.930 203 A HA -0.127 4.198 4.320 0.009 0.000 0.217 203 A C 2.153 179.898 177.584 0.268 0.000 1.175 203 A CA 0.981 53.215 52.037 0.330 0.000 0.627 203 A CB -0.536 18.611 19.000 0.245 0.000 0.815 203 A HN 0.302 nan 8.150 nan 0.000 0.443 204 I N -0.404 120.281 120.570 0.192 0.000 2.163 204 I HA -0.227 3.949 4.170 0.009 0.000 0.240 204 I C 2.347 178.536 176.117 0.121 0.000 1.081 204 I CA 1.090 62.473 61.300 0.139 0.000 1.353 204 I CB -0.463 37.605 38.000 0.113 0.000 1.054 204 I HN 0.249 nan 8.210 nan 0.000 0.407 205 L N 0.612 121.913 121.223 0.129 0.000 2.083 205 L HA -0.037 4.309 4.340 0.009 0.000 0.209 205 L C 1.448 178.315 176.870 -0.006 0.000 1.083 205 L CA 0.918 55.807 54.840 0.082 0.000 0.752 205 L CB -1.389 40.740 42.059 0.118 0.000 0.899 205 L HN 0.549 nan 8.230 nan 0.000 0.433 206 G N -0.593 108.191 108.800 -0.027 0.000 2.804 206 G HA2 -0.247 3.718 3.960 0.009 0.000 0.230 206 G HA3 -0.247 3.718 3.960 0.009 0.000 0.230 206 G C -1.996 172.373 174.900 -0.885 0.000 1.386 206 G CA -0.224 44.623 45.100 -0.422 0.000 0.875 206 G HN 0.069 nan 8.290 nan 0.000 0.557 207 P HA -0.037 nan 4.420 nan 0.000 0.216 207 P C 1.385 178.386 177.300 -0.499 0.000 1.150 207 P CA 2.045 64.375 63.100 -1.285 0.000 0.843 207 P CB -0.122 30.850 31.700 -1.213 0.000 0.787 208 D N -1.935 118.258 120.400 -0.344 0.000 2.349 208 D HA 0.050 4.695 4.640 0.009 0.000 0.224 208 D C 1.451 177.692 176.300 -0.099 0.000 1.029 208 D CA 0.772 54.668 54.000 -0.173 0.000 0.879 208 D CB -1.108 39.614 40.800 -0.129 0.000 0.906 208 D HN 0.220 nan 8.370 nan 0.000 0.528 209 G N -0.792 107.953 108.800 -0.092 0.000 2.184 209 G HA2 -0.239 3.727 3.960 0.009 0.000 0.264 209 G HA3 -0.239 3.727 3.960 0.009 0.000 0.264 209 G C 0.051 174.955 174.900 0.006 0.000 0.975 209 G CA 0.483 45.579 45.100 -0.008 0.000 0.642 209 G HN 0.455 nan 8.290 nan 0.000 0.536 210 V N 0.020 119.925 119.914 -0.014 0.000 2.588 210 V HA 0.732 4.858 4.120 0.009 0.000 0.304 210 V C 1.226 177.323 176.094 0.005 0.000 1.042 210 V CA 0.054 62.354 62.300 0.001 0.000 0.877 210 V CB 1.325 33.143 31.823 -0.008 0.000 0.996 210 V HN 0.678 nan 8.190 nan 0.000 0.425 211 A N 3.027 125.861 122.820 0.022 0.000 1.855 211 A HA -0.050 4.276 4.320 0.009 0.000 0.215 211 A C 1.013 178.607 177.584 0.016 0.000 1.191 211 A CA 1.857 53.911 52.037 0.028 0.000 0.613 211 A CB -0.116 18.907 19.000 0.038 0.000 0.829 211 A HN 0.796 nan 8.150 nan 0.000 0.442 212 D N -1.633 118.773 120.400 0.011 0.000 2.378 212 D HA 0.230 4.876 4.640 0.009 0.000 0.265 212 D C 0.621 176.923 176.300 0.003 0.000 1.229 212 D CA -0.360 53.644 54.000 0.007 0.000 0.914 212 D CB 0.693 41.498 40.800 0.009 0.000 1.140 212 D HN 0.278 nan 8.370 nan 0.000 0.516 213 K N 1.776 122.174 120.400 -0.002 0.000 2.148 213 K HA -0.133 4.193 4.320 0.009 0.000 0.204 213 K C 0.791 177.390 176.600 -0.003 0.000 1.050 213 K CA 1.567 57.850 56.287 -0.006 0.000 0.942 213 K CB 0.295 32.786 32.500 -0.013 0.000 0.724 213 K HN 0.287 nan 8.250 nan 0.000 0.446 214 D N -0.917 119.483 120.400 -0.000 0.000 2.349 214 D HA 0.044 4.690 4.640 0.009 0.000 0.214 214 D C 0.775 177.078 176.300 0.004 0.000 1.063 214 D CA 0.574 54.575 54.000 0.002 0.000 0.847 214 D CB -0.070 40.732 40.800 0.004 0.000 0.933 214 D HN 0.301 nan 8.370 nan 0.000 0.513 215 G N 2.312 111.114 108.800 0.004 0.000 2.366 215 G HA2 -0.278 3.688 3.960 0.009 0.000 0.299 215 G HA3 -0.278 3.688 3.960 0.009 0.000 0.299 215 G C 0.275 175.178 174.900 0.006 0.000 1.020 215 G CA 0.634 45.737 45.100 0.005 0.000 1.026 215 G HN 0.552 nan 8.290 nan 0.000 0.512 216 D N -1.386 119.018 120.400 0.007 0.000 2.398 216 D HA 0.347 4.993 4.640 0.009 0.000 0.210 216 D C 1.731 178.035 176.300 0.007 0.000 1.094 216 D CA 0.449 54.454 54.000 0.008 0.000 0.839 216 D CB -0.378 40.428 40.800 0.011 0.000 0.963 216 D HN 1.492 nan 8.370 nan 0.000 0.506 217 G N 0.548 109.351 108.800 0.006 0.000 2.143 217 G HA2 -0.247 3.719 3.960 0.009 0.000 0.249 217 G HA3 -0.247 3.719 3.960 0.009 0.000 0.249 217 G C -0.031 174.870 174.900 0.001 0.000 0.981 217 G CA 0.292 45.394 45.100 0.003 0.000 0.665 217 G HN 0.439 nan 8.290 nan 0.000 0.528 218 I N 0.035 120.608 120.570 0.006 0.000 2.406 218 I HA 0.550 4.726 4.170 0.009 0.000 0.290 218 I C 1.069 177.190 176.117 0.007 0.000 0.999 218 I CA -0.987 60.318 61.300 0.008 0.000 1.124 218 I CB 1.512 39.523 38.000 0.019 0.000 1.289 218 I HN 0.004 nan 8.210 nan 0.000 0.441 219 I N 3.332 123.903 120.570 0.002 0.000 4.021 219 I HA 0.315 4.491 4.170 0.009 0.000 0.245 219 I C 1.096 177.213 176.117 -0.001 0.000 1.093 219 I CA -0.101 61.201 61.300 0.003 0.000 1.702 219 I CB 0.040 38.043 38.000 0.005 0.000 1.597 219 I HN 0.547 nan 8.210 nan 0.000 0.443 220 A N 0.992 123.807 122.820 -0.008 0.000 2.477 220 A HA 0.409 4.735 4.320 0.009 0.000 0.246 220 A C 1.151 178.730 177.584 -0.009 0.000 1.078 220 A CA 0.749 52.776 52.037 -0.017 0.000 0.770 220 A CB -0.454 18.530 19.000 -0.026 0.000 1.011 220 A HN 0.959 nan 8.150 nan 0.000 0.494 221 G N 1.300 110.084 108.800 -0.025 0.000 2.179 221 G HA2 -0.215 3.751 3.960 0.009 0.000 0.260 221 G HA3 -0.215 3.751 3.960 0.009 0.000 0.260 221 G C 0.026 174.949 174.900 0.038 0.000 0.977 221 G CA 0.522 45.628 45.100 0.009 0.000 0.641 221 G HN 1.037 nan 8.290 nan 0.000 0.533 222 D N 0.658 121.063 120.400 0.008 0.000 2.317 222 D HA 0.462 5.108 4.640 0.009 0.000 0.234 222 D C -0.428 175.867 176.300 -0.008 0.000 1.112 222 D CA -2.054 51.962 54.000 0.027 0.000 0.840 222 D CB 1.634 42.447 40.800 0.020 0.000 1.078 222 D HN 0.133 nan 8.370 nan 0.000 0.486 223 P HA -0.036 nan 4.420 nan 0.000 0.230 223 P C 0.320 177.616 177.300 -0.006 0.000 1.158 223 P CA 0.497 63.585 63.100 -0.021 0.000 0.769 223 P CB 0.601 32.316 31.700 0.025 0.000 0.807 224 D N -0.446 119.958 120.400 0.007 0.000 2.317 224 D HA 0.003 4.649 4.640 0.009 0.000 0.211 224 D C 0.582 176.876 176.300 -0.010 0.000 0.966 224 D CA 0.874 54.875 54.000 0.001 0.000 0.876 224 D CB 0.159 40.964 40.800 0.008 0.000 0.927 224 D HN 0.260 nan 8.370 nan 0.000 0.519 225 D N 0.475 120.868 120.400 -0.012 0.000 2.384 225 D HA 0.110 4.756 4.640 0.009 0.000 0.250 225 D C 0.190 176.478 176.300 -0.020 0.000 1.029 225 D CA -0.298 53.693 54.000 -0.016 0.000 0.990 225 D CB 1.706 42.502 40.800 -0.007 0.000 1.175 225 D HN -0.036 nan 8.370 nan 0.000 0.532 226 D N -1.430 118.960 120.400 -0.017 0.000 2.538 226 D HA 0.245 4.891 4.640 0.009 0.000 0.231 226 D C 0.085 176.447 176.300 0.102 0.000 1.229 226 D CA -0.494 53.516 54.000 0.016 0.000 0.828 226 D CB -0.132 40.637 40.800 -0.051 0.000 1.035 226 D HN 0.292 nan 8.370 nan 0.000 0.495 227 A N 0.550 123.409 122.820 0.066 0.000 2.483 227 A HA 0.524 4.850 4.320 0.009 0.000 0.238 227 A C 0.908 178.545 177.584 0.090 0.000 1.070 227 A CA 0.034 52.135 52.037 0.105 0.000 0.770 227 A CB 0.109 19.142 19.000 0.053 0.000 1.008 227 A HN 0.480 nan 8.150 nan 0.000 0.497 228 A N 1.309 124.205 122.820 0.126 0.000 2.406 228 A HA 0.458 4.784 4.320 0.009 0.000 0.243 228 A C 0.627 178.193 177.584 -0.030 0.000 1.082 228 A CA 0.197 52.212 52.037 -0.038 0.000 0.786 228 A CB 0.051 19.074 19.000 0.039 0.000 1.029 228 A HN 0.861 nan 8.150 nan 0.000 0.495 229 E N -0.792 119.366 120.200 -0.069 0.000 2.431 229 E HA 0.249 4.605 4.350 0.009 0.000 0.200 229 E C -0.535 176.054 176.600 -0.019 0.000 0.995 229 E CA 0.476 56.850 56.400 -0.044 0.000 0.915 229 E CB 0.765 30.428 29.700 -0.062 0.000 0.930 229 E HN 0.357 nan 8.360 nan 0.000 0.496 230 V N 1.099 121.004 119.914 -0.015 0.000 2.841 230 V HA 0.441 4.567 4.120 0.009 0.000 0.310 230 V C -0.657 175.460 176.094 0.038 0.000 1.090 230 V CA -0.774 61.534 62.300 0.014 0.000 0.930 230 V CB 2.321 34.148 31.823 0.006 0.000 1.014 230 V HN -0.019 nan 8.190 nan 0.000 0.425 231 I N 2.600 123.208 120.570 0.064 0.000 2.418 231 I HA 0.479 4.654 4.170 0.009 0.000 0.287 231 I C -0.165 176.001 176.117 0.081 0.000 1.008 231 I CA -0.069 61.281 61.300 0.083 0.000 1.104 231 I CB 1.981 40.039 38.000 0.097 0.000 1.264 231 I HN 0.611 nan 8.210 nan 0.000 0.438 232 S N 7.745 123.491 115.700 0.077 0.000 2.498 232 S HA 0.644 5.120 4.470 0.009 0.000 0.317 232 S C -0.557 174.093 174.600 0.083 0.000 1.090 232 S CA -0.601 57.645 58.200 0.077 0.000 1.089 232 S CB 0.640 63.877 63.200 0.062 0.000 0.997 232 S HN 0.520 nan 8.310 nan 0.000 0.470 233 M N 4.014 123.667 119.600 0.089 0.000 2.006 233 M HA 0.262 4.748 4.480 0.009 0.000 0.314 233 M C -0.117 176.244 176.300 0.102 0.000 0.926 233 M CA -0.266 55.088 55.300 0.090 0.000 0.906 233 M CB 1.536 34.182 32.600 0.078 0.000 1.422 233 M HN 0.446 nan 8.290 nan 0.000 0.397 234 S N 4.329 120.108 115.700 0.131 0.000 3.324 234 S HA 0.393 4.868 4.470 0.009 0.000 0.229 234 S C -0.500 174.207 174.600 0.178 0.000 1.417 234 S CA -0.405 57.900 58.200 0.174 0.000 1.211 234 S CB -0.925 62.410 63.200 0.224 0.000 1.157 234 S HN 0.550 nan 8.310 nan 0.000 0.491 235 L N -2.640 118.647 121.223 0.106 0.000 2.622 235 L HA 1.069 5.414 4.340 0.009 0.000 0.258 235 L C -0.463 176.439 176.870 0.054 0.000 0.996 235 L CA -0.770 54.109 54.840 0.065 0.000 0.858 235 L CB 1.124 43.216 42.059 0.055 0.000 1.449 235 L HN 0.056 nan 8.230 nan 0.000 0.411 236 G N -1.462 107.371 108.800 0.055 0.000 2.601 236 G HA2 0.754 4.719 3.960 0.009 0.000 0.291 236 G HA3 0.754 4.719 3.960 0.009 0.000 0.291 236 G C -1.454 173.519 174.900 0.122 0.000 1.456 236 G CA -0.194 44.946 45.100 0.067 0.000 0.804 236 G HN 1.129 nan 8.290 nan 0.000 0.499 237 G N -0.627 108.284 108.800 0.185 0.000 2.704 237 G HA2 0.751 4.716 3.960 0.009 0.000 0.293 237 G HA3 0.751 4.716 3.960 0.009 0.000 0.293 237 G C -1.977 173.068 174.900 0.241 0.000 1.421 237 G CA -0.861 44.389 45.100 0.251 0.000 0.870 237 G HN 0.425 nan 8.290 nan 0.000 0.492 238 P HA 0.141 nan 4.420 nan 0.000 0.227 238 P C 0.941 178.277 177.300 0.059 0.000 1.161 238 P CA 0.611 63.786 63.100 0.124 0.000 0.788 238 P CB 0.538 32.255 31.700 0.028 0.000 0.822 239 A N 1.099 123.877 122.820 -0.069 0.000 2.407 239 A HA 0.219 4.544 4.320 0.009 0.000 0.248 239 A C -0.099 177.308 177.584 -0.295 0.000 1.082 239 A CA 0.044 51.902 52.037 -0.299 0.000 0.785 239 A CB -0.281 18.252 19.000 -0.779 0.000 1.020 239 A HN 0.016 nan 8.150 nan 0.000 0.489 240 D N 1.350 121.458 120.400 -0.487 0.000 2.461 240 D HA 0.394 5.040 4.640 0.009 0.000 0.240 240 D C -1.337 174.859 176.300 -0.173 0.000 1.094 240 D CA -0.336 53.293 54.000 -0.619 0.000 0.868 240 D CB 0.583 40.839 40.800 -0.906 0.000 1.062 240 D HN 0.334 nan 8.370 nan 0.000 0.530 241 D N 1.040 121.441 120.400 0.003 0.000 2.192 241 D HA 0.117 4.763 4.640 0.009 0.000 0.246 241 D C 1.303 177.589 176.300 -0.023 0.000 1.042 241 D CA -0.375 53.648 54.000 0.039 0.000 0.847 241 D CB 2.094 42.956 40.800 0.103 0.000 1.186 241 D HN 0.313 nan 8.370 nan 0.000 0.461 242 S N 1.948 117.675 115.700 0.045 0.000 2.383 242 S HA -0.237 4.238 4.470 0.009 0.000 0.227 242 S C 2.009 176.613 174.600 0.006 0.000 1.026 242 S CA 0.902 59.133 58.200 0.052 0.000 0.981 242 S CB -0.664 62.581 63.200 0.076 0.000 0.818 242 S HN 0.667 nan 8.310 nan 0.000 0.472 243 Y N 1.300 121.597 120.300 -0.005 0.000 2.242 243 Y HA 0.192 4.746 4.550 0.007 0.000 0.291 243 Y C 2.174 178.000 175.900 -0.124 0.000 1.137 243 Y CA 0.573 58.612 58.100 -0.102 0.000 1.181 243 Y CB -0.792 37.594 38.460 -0.123 0.000 0.989 243 Y HN 0.272 nan 8.280 nan 0.000 0.527 244 L N -0.382 120.352 121.223 -0.814 0.000 2.056 244 L HA -0.125 4.221 4.340 0.009 0.000 0.207 244 L C 2.353 179.079 176.870 -0.240 0.000 1.078 244 L CA 1.627 56.160 54.840 -0.512 0.000 0.749 244 L CB -1.386 40.368 42.059 -0.508 0.000 0.901 244 L HN 0.378 nan 8.230 nan 0.000 0.433 245 Y N 0.834 120.890 120.300 -0.408 0.000 2.128 245 Y HA -0.267 4.288 4.550 0.008 0.000 0.284 245 Y C 2.305 177.985 175.900 -0.368 0.000 1.154 245 Y CA 1.881 59.609 58.100 -0.620 0.000 1.149 245 Y CB -0.658 37.399 38.460 -0.672 0.000 0.976 245 Y HN 0.346 nan 8.280 nan 0.000 0.505 246 D N -0.365 119.858 120.400 -0.294 0.000 2.133 246 D HA -0.235 4.411 4.640 0.009 0.000 0.195 246 D C 2.206 178.360 176.300 -0.243 0.000 0.997 246 D CA 1.753 55.583 54.000 -0.282 0.000 0.840 246 D CB -0.421 40.283 40.800 -0.160 0.000 0.947 246 D HN 0.390 nan 8.370 nan 0.000 0.452 247 M N 0.207 119.682 119.600 -0.207 0.000 2.132 247 M HA -0.035 4.451 4.480 0.009 0.000 0.263 247 M C 1.899 178.139 176.300 -0.100 0.000 1.065 247 M CA 1.008 56.224 55.300 -0.139 0.000 1.122 247 M CB -0.193 32.337 32.600 -0.116 0.000 1.365 247 M HN -0.066 nan 8.290 nan 0.000 0.411 248 I N -0.219 120.274 120.570 -0.128 0.000 2.194 248 I HA -0.353 3.822 4.170 0.009 0.000 0.246 248 I C 2.241 178.300 176.117 -0.096 0.000 1.093 248 I CA 1.708 62.962 61.300 -0.078 0.000 1.355 248 I CB -0.787 37.167 38.000 -0.076 0.000 1.046 248 I HN 0.342 nan 8.210 nan 0.000 0.413 249 I N 0.084 120.497 120.570 -0.262 0.000 2.315 249 I HA -0.275 3.901 4.170 0.009 0.000 0.248 249 I C 2.717 178.809 176.117 -0.041 0.000 1.117 249 I CA 0.970 62.149 61.300 -0.203 0.000 1.404 249 I CB -0.428 37.326 38.000 -0.409 0.000 1.071 249 I HN 0.292 nan 8.210 nan 0.000 0.419 250 Q N 0.818 120.582 119.800 -0.060 0.000 2.045 250 Q HA -0.235 4.111 4.340 0.009 0.000 0.206 250 Q C 2.504 178.521 176.000 0.028 0.000 0.991 250 Q CA 2.155 57.952 55.803 -0.011 0.000 0.851 250 Q CB -0.636 28.098 28.738 -0.007 0.000 0.911 250 Q HN 0.587 nan 8.270 nan 0.000 0.418 251 A N 0.109 122.956 122.820 0.045 0.000 1.877 251 A HA -0.226 4.099 4.320 0.009 0.000 0.216 251 A C 2.040 179.672 177.584 0.081 0.000 1.186 251 A CA 1.634 53.712 52.037 0.068 0.000 0.620 251 A CB -1.022 18.028 19.000 0.083 0.000 0.822 251 A HN 0.457 nan 8.150 nan 0.000 0.443 252 Y N 1.315 121.605 120.300 -0.016 0.000 2.181 252 Y HA -0.212 4.344 4.550 0.010 0.000 0.288 252 Y C 2.058 177.950 175.900 -0.013 0.000 1.146 252 Y CA 2.143 60.239 58.100 -0.008 0.000 1.164 252 Y CB -0.284 38.167 38.460 -0.015 0.000 0.982 252 Y HN 0.328 nan 8.280 nan 0.000 0.515 253 N N 0.435 119.158 118.700 0.037 0.000 2.289 253 N HA -0.104 4.641 4.740 0.009 0.000 0.184 253 N C 1.615 177.079 175.510 -0.077 0.000 1.016 253 N CA 1.180 54.208 53.050 -0.038 0.000 0.872 253 N CB -0.558 37.945 38.487 0.027 0.000 0.973 253 N HN 0.497 nan 8.380 nan 0.000 0.433 254 A N -0.342 122.448 122.820 -0.050 0.000 2.235 254 A HA 0.376 4.702 4.320 0.009 0.000 0.208 254 A C 1.489 179.033 177.584 -0.067 0.000 1.172 254 A CA 0.849 52.863 52.037 -0.039 0.000 0.786 254 A CB -0.425 18.574 19.000 -0.001 0.000 0.804 254 A HN 0.311 nan 8.150 nan 0.000 0.479 255 G N -1.081 107.636 108.800 -0.137 0.000 2.141 255 G HA2 -0.201 3.765 3.960 0.009 0.000 0.231 255 G HA3 -0.201 3.765 3.960 0.009 0.000 0.231 255 G C 0.046 174.877 174.900 -0.115 0.000 0.984 255 G CA 0.143 45.148 45.100 -0.159 0.000 0.660 255 G HN 0.458 nan 8.290 nan 0.000 0.525 256 I N 1.221 121.747 120.570 -0.074 0.000 2.395 256 I HA 0.351 4.527 4.170 0.009 0.000 0.289 256 I C 0.830 176.958 176.117 0.017 0.000 1.023 256 I CA -0.935 60.356 61.300 -0.014 0.000 1.350 256 I CB 1.586 39.603 38.000 0.027 0.000 1.409 256 I HN -0.128 nan 8.210 nan 0.000 0.507 257 V N 7.795 127.726 119.914 0.027 0.000 2.488 257 V HA 0.256 4.382 4.120 0.009 0.000 0.277 257 V C 0.247 176.398 176.094 0.095 0.000 1.046 257 V CA -0.147 62.192 62.300 0.066 0.000 0.986 257 V CB 0.913 32.759 31.823 0.038 0.000 0.989 257 V HN 0.435 nan 8.190 nan 0.000 0.475 258 I N 5.512 126.167 120.570 0.141 0.000 2.354 258 I HA 0.553 4.728 4.170 0.009 0.000 0.292 258 I C -0.535 175.663 176.117 0.135 0.000 0.989 258 I CA -0.598 60.784 61.300 0.137 0.000 1.188 258 I CB 1.818 39.915 38.000 0.162 0.000 1.342 258 I HN 0.269 nan 8.210 nan 0.000 0.457 259 V N 4.871 124.854 119.914 0.116 0.000 2.656 259 V HA 0.912 5.038 4.120 0.009 0.000 0.307 259 V C -0.192 175.966 176.094 0.107 0.000 1.051 259 V CA -0.494 61.875 62.300 0.115 0.000 0.893 259 V CB 1.689 33.573 31.823 0.102 0.000 0.999 259 V HN 0.885 nan 8.190 nan 0.000 0.426 260 A N 2.773 125.656 122.820 0.105 0.000 2.572 260 A HA 0.949 5.275 4.320 0.009 0.000 0.295 260 A C -0.353 177.281 177.584 0.083 0.000 1.072 260 A CA -0.244 51.847 52.037 0.089 0.000 0.691 260 A CB 1.617 20.663 19.000 0.076 0.000 1.291 260 A HN 1.598 nan 8.150 nan 0.000 0.404 261 A N 0.670 123.539 122.820 0.083 0.000 2.440 261 A HA 0.497 4.823 4.320 0.009 0.000 0.251 261 A C 1.399 179.015 177.584 0.054 0.000 1.089 261 A CA 0.392 52.480 52.037 0.085 0.000 0.779 261 A CB -0.086 18.975 19.000 0.103 0.000 1.022 261 A HN 2.036 nan 8.150 nan 0.000 0.492 262 S N 2.050 117.782 115.700 0.054 0.000 2.453 262 S HA 0.380 4.856 4.470 0.009 0.000 0.231 262 S C 1.083 175.687 174.600 0.007 0.000 1.005 262 S CA 0.751 58.960 58.200 0.014 0.000 0.949 262 S CB -0.769 62.439 63.200 0.013 0.000 0.774 262 S HN 2.671 nan 8.310 nan 0.000 0.510 263 G N 0.776 109.606 108.800 0.050 0.000 2.497 263 G HA2 -0.014 3.952 3.960 0.009 0.000 0.686 263 G HA3 -0.014 3.952 3.960 0.009 0.000 0.686 263 G C -0.857 174.110 174.900 0.112 0.000 1.288 263 G CA -0.388 44.746 45.100 0.055 0.000 0.899 263 G HN 0.221 nan 8.290 nan 0.000 0.608 264 N N -0.063 118.700 118.700 0.105 0.000 2.433 264 N HA 0.272 5.018 4.740 0.009 0.000 0.270 264 N C 0.412 175.997 175.510 0.125 0.000 1.354 264 N CA -0.039 53.128 53.050 0.194 0.000 0.889 264 N CB 1.309 39.816 38.487 0.032 0.000 1.285 264 N HN 0.535 nan 8.380 nan 0.000 0.503 265 E N -0.313 119.931 120.200 0.074 0.000 2.501 265 E HA 0.262 4.617 4.350 0.009 0.000 0.200 265 E C 1.118 177.741 176.600 0.037 0.000 1.016 265 E CA -0.163 56.262 56.400 0.042 0.000 0.921 265 E CB 0.117 29.826 29.700 0.015 0.000 1.034 265 E HN 0.318 nan 8.360 nan 0.000 0.468 266 G N 0.854 109.684 108.800 0.049 0.000 2.233 266 G HA2 -0.340 3.626 3.960 0.009 0.000 0.270 266 G HA3 -0.340 3.626 3.960 0.009 0.000 0.270 266 G C 0.558 175.447 174.900 -0.018 0.000 1.011 266 G CA 0.298 45.400 45.100 0.003 0.000 0.762 266 G HN 0.536 nan 8.290 nan 0.000 0.511 267 A N -0.110 122.702 122.820 -0.014 0.000 2.406 267 A HA 0.650 4.976 4.320 0.009 0.000 0.243 267 A C -0.217 177.345 177.584 -0.037 0.000 1.082 267 A CA -0.300 51.722 52.037 -0.024 0.000 0.786 267 A CB 0.591 19.577 19.000 -0.023 0.000 1.029 267 A HN 0.114 nan 8.150 nan 0.000 0.495 268 P HA 0.048 nan 4.420 nan 0.000 0.241 268 P C 0.055 177.331 177.300 -0.040 0.000 1.191 268 P CA 1.205 64.282 63.100 -0.037 0.000 0.771 268 P CB 0.115 31.798 31.700 -0.029 0.000 0.929 269 S N -3.209 112.458 115.700 -0.054 0.000 2.638 269 S HA 0.699 5.175 4.470 0.009 0.000 0.274 269 S C -3.269 171.268 174.600 -0.106 0.000 1.157 269 S CA -2.034 56.120 58.200 -0.076 0.000 0.826 269 S CB 1.354 64.497 63.200 -0.095 0.000 1.139 269 S HN -0.314 nan 8.310 nan 0.000 0.474 270 P HA 0.387 nan 4.420 nan 0.000 0.274 270 P C -0.400 176.732 177.300 -0.281 0.000 1.231 270 P CA -0.249 62.745 63.100 -0.177 0.000 0.790 270 P CB 0.528 32.120 31.700 -0.180 0.000 0.951 271 S N 0.557 116.131 115.700 -0.209 0.000 2.634 271 S HA 0.252 4.727 4.470 0.009 0.000 0.261 271 S C -0.237 174.118 174.600 -0.408 0.000 1.271 271 S CA -0.070 58.007 58.200 -0.204 0.000 0.985 271 S CB -0.119 63.052 63.200 -0.047 0.000 0.968 271 S HN 0.271 nan 8.310 nan 0.000 0.568 272 Y N 1.715 121.919 120.300 -0.160 0.000 2.320 272 Y HA 0.302 4.859 4.550 0.011 0.000 0.324 272 Y C -1.238 174.572 175.900 -0.150 0.000 1.190 272 Y CA -1.927 56.010 58.100 -0.272 0.000 1.215 272 Y CB 0.628 38.891 38.460 -0.328 0.000 1.221 272 Y HN 0.456 nan 8.280 nan 0.000 0.486 273 P HA 0.003 nan 4.420 nan 0.000 0.249 273 P C 0.747 178.011 177.300 -0.059 0.000 1.229 273 P CA 0.857 63.979 63.100 0.037 0.000 0.788 273 P CB 0.134 31.969 31.700 0.226 0.000 1.072 274 A N 1.429 124.178 122.820 -0.119 0.000 1.940 274 A HA -0.092 4.234 4.320 0.009 0.000 0.219 274 A C 2.350 179.811 177.584 -0.205 0.000 1.176 274 A CA 1.926 53.907 52.037 -0.094 0.000 0.631 274 A CB -1.407 17.548 19.000 -0.076 0.000 0.814 274 A HN 0.264 nan 8.150 nan 0.000 0.446 275 A N -1.749 120.763 122.820 -0.514 0.000 2.209 275 A HA 0.230 4.555 4.320 0.009 0.000 0.212 275 A C 0.432 177.768 177.584 -0.415 0.000 1.158 275 A CA 0.035 51.707 52.037 -0.610 0.000 0.742 275 A CB -0.499 17.837 19.000 -1.105 0.000 0.790 275 A HN 0.435 nan 8.150 nan 0.000 0.472 276 Y N -0.223 119.989 120.300 -0.146 0.000 2.497 276 Y HA 0.207 4.761 4.550 0.008 0.000 0.334 276 Y C -1.222 174.644 175.900 -0.058 0.000 1.199 276 Y CA -1.744 56.307 58.100 -0.083 0.000 1.425 276 Y CB -0.063 38.419 38.460 0.036 0.000 1.291 276 Y HN 0.100 nan 8.280 nan 0.000 0.562 277 P HA -0.166 nan 4.420 nan 0.000 0.217 277 P C 0.610 177.940 177.300 0.050 0.000 1.148 277 P CA 1.565 64.689 63.100 0.041 0.000 0.828 277 P CB 0.365 32.078 31.700 0.022 0.000 0.783 278 E N -1.367 118.847 120.200 0.024 0.000 2.502 278 E HA 0.039 4.395 4.350 0.009 0.000 0.194 278 E C 0.104 176.759 176.600 0.091 0.000 1.062 278 E CA 0.198 56.511 56.400 -0.145 0.000 0.867 278 E CB -0.103 29.366 29.700 -0.385 0.000 0.888 278 E HN 0.080 nan 8.360 nan 0.000 0.510 279 V N 1.413 121.424 119.914 0.162 0.000 2.513 279 V HA 0.303 4.429 4.120 0.009 0.000 0.299 279 V C 0.107 176.312 176.094 0.184 0.000 1.035 279 V CA -0.819 61.591 62.300 0.183 0.000 0.889 279 V CB 1.823 33.762 31.823 0.193 0.000 0.988 279 V HN 0.047 nan 8.190 nan 0.000 0.440 280 I N 4.133 124.819 120.570 0.193 0.000 2.347 280 I HA 0.404 4.580 4.170 0.009 0.000 0.294 280 I C 0.829 177.053 176.117 0.180 0.000 1.090 280 I CA 0.127 61.561 61.300 0.224 0.000 1.314 280 I CB 0.876 38.999 38.000 0.205 0.000 1.423 280 I HN 0.735 nan 8.210 nan 0.000 0.503 281 A N 7.004 129.931 122.820 0.179 0.000 2.366 281 A HA 0.614 4.940 4.320 0.009 0.000 0.272 281 A C -0.268 177.406 177.584 0.149 0.000 1.135 281 A CA -0.310 51.800 52.037 0.122 0.000 0.804 281 A CB 0.566 19.608 19.000 0.069 0.000 1.064 281 A HN 0.486 nan 8.150 nan 0.000 0.499 282 V N 2.756 122.738 119.914 0.114 0.000 2.444 282 V HA 0.613 4.739 4.120 0.009 0.000 0.294 282 V C 0.857 177.002 176.094 0.085 0.000 1.022 282 V CA -0.146 62.224 62.300 0.116 0.000 0.850 282 V CB 1.449 33.344 31.823 0.120 0.000 0.992 282 V HN 1.162 nan 8.190 nan 0.000 0.426 283 G N 2.835 111.673 108.800 0.063 0.000 2.502 283 G HA2 0.695 4.661 3.960 0.009 0.000 0.305 283 G HA3 0.695 4.661 3.960 0.009 0.000 0.305 283 G C -0.438 174.467 174.900 0.009 0.000 1.190 283 G CA -0.261 44.845 45.100 0.010 0.000 0.933 283 G HN 1.091 nan 8.290 nan 0.000 0.503 284 A N 0.300 123.090 122.820 -0.051 0.000 2.303 284 A HA 0.690 5.016 4.320 0.009 0.000 0.320 284 A C 0.143 177.669 177.584 -0.098 0.000 1.192 284 A CA -0.697 51.318 52.037 -0.036 0.000 0.821 284 A CB 0.478 19.486 19.000 0.014 0.000 1.188 284 A HN 1.019 nan 8.150 nan 0.000 0.492 285 I N -0.321 120.255 120.570 0.011 0.000 2.924 285 I HA 0.794 4.969 4.170 0.009 0.000 0.316 285 I C -0.211 176.008 176.117 0.170 0.000 1.014 285 I CA -0.984 60.354 61.300 0.063 0.000 1.106 285 I CB 1.457 39.556 38.000 0.165 0.000 1.311 285 I HN 0.628 nan 8.210 nan 0.000 0.502 286 D N 0.668 121.146 120.400 0.130 0.000 2.569 286 D HA 0.233 4.879 4.640 0.009 0.000 0.266 286 D C 0.724 176.962 176.300 -0.103 0.000 1.164 286 D CA -0.403 53.665 54.000 0.114 0.000 1.071 286 D CB 0.954 41.753 40.800 -0.001 0.000 1.183 286 D HN 0.621 nan 8.370 nan 0.000 0.613 287 S N -1.200 114.125 115.700 -0.625 0.000 2.603 287 S HA -0.066 4.410 4.470 0.009 0.000 0.229 287 S C 0.539 174.886 174.600 -0.421 0.000 0.972 287 S CA 0.011 57.572 58.200 -1.066 0.000 0.935 287 S CB -0.608 61.783 63.200 -1.349 0.000 0.769 287 S HN 0.443 nan 8.310 nan 0.000 0.536 288 N N 1.370 119.934 118.700 -0.227 0.000 2.235 288 N HA 0.137 4.882 4.740 0.009 0.000 0.209 288 N C -0.661 174.827 175.510 -0.038 0.000 1.122 288 N CA 0.211 53.191 53.050 -0.116 0.000 0.845 288 N CB 0.190 38.620 38.487 -0.095 0.000 1.004 288 N HN 0.166 nan 8.380 nan 0.000 0.499 289 D N 0.119 120.521 120.400 0.004 0.000 3.012 289 D HA -0.176 4.469 4.640 0.009 0.000 0.222 289 D C -0.639 175.763 176.300 0.170 0.000 1.167 289 D CA 0.908 54.961 54.000 0.089 0.000 0.854 289 D CB -1.816 39.004 40.800 0.034 0.000 1.107 289 D HN 0.482 nan 8.370 nan 0.000 0.421 290 N N -0.182 118.573 118.700 0.091 0.000 2.508 290 N HA 0.484 5.229 4.740 0.009 0.000 0.285 290 N C 0.090 175.566 175.510 -0.057 0.000 1.144 290 N CA -0.784 52.299 53.050 0.055 0.000 0.978 290 N CB 1.264 39.738 38.487 -0.022 0.000 1.180 290 N HN 0.036 nan 8.380 nan 0.000 0.484 291 I N 1.799 122.204 120.570 -0.276 0.000 2.529 291 I HA 0.208 4.384 4.170 0.009 0.000 0.284 291 I C 0.124 176.041 176.117 -0.333 0.000 1.082 291 I CA 0.001 61.057 61.300 -0.407 0.000 1.406 291 I CB 0.393 38.001 38.000 -0.653 0.000 1.405 291 I HN 0.612 nan 8.210 nan 0.000 0.548 292 A N 4.701 127.266 122.820 -0.425 0.000 2.386 292 A HA 0.337 4.663 4.320 0.009 0.000 0.248 292 A C 1.227 178.481 177.584 -0.551 0.000 1.082 292 A CA 0.347 52.050 52.037 -0.555 0.000 0.789 292 A CB 0.082 18.439 19.000 -1.070 0.000 1.025 292 A HN 0.939 nan 8.150 nan 0.000 0.490 293 S N 1.009 116.502 115.700 -0.345 0.000 2.406 293 S HA -0.165 4.310 4.470 0.009 0.000 0.228 293 S C 1.458 175.977 174.600 -0.135 0.000 1.020 293 S CA 1.566 59.653 58.200 -0.188 0.000 0.965 293 S CB -0.872 62.289 63.200 -0.065 0.000 0.798 293 S HN 1.061 nan 8.310 nan 0.000 0.488 294 F N 2.215 122.134 119.950 -0.051 0.000 2.451 294 F HA 0.313 4.845 4.527 0.009 0.000 0.299 294 F C 1.162 176.932 175.800 -0.049 0.000 1.101 294 F CA 0.129 58.101 58.000 -0.046 0.000 1.436 294 F CB -1.075 37.900 39.000 -0.041 0.000 1.074 294 F HN 0.145 nan 8.300 nan 0.000 0.553 295 S N 1.933 117.426 115.700 -0.344 0.000 2.465 295 S HA 0.092 4.567 4.470 0.009 0.000 0.280 295 S C 0.110 174.654 174.600 -0.094 0.000 1.232 295 S CA -0.739 57.342 58.200 -0.198 0.000 1.066 295 S CB -0.540 62.449 63.200 -0.351 0.000 0.929 295 S HN 0.276 nan 8.310 nan 0.000 0.494 296 N N 4.018 122.711 118.700 -0.012 0.000 2.412 296 N HA 0.095 4.841 4.740 0.009 0.000 0.258 296 N C 0.258 175.729 175.510 -0.066 0.000 1.236 296 N CA 0.103 53.133 53.050 -0.033 0.000 0.882 296 N CB 0.233 38.710 38.487 -0.017 0.000 1.066 296 N HN 0.514 nan 8.380 nan 0.000 0.465 297 R N 1.228 121.683 120.500 -0.075 0.000 2.801 297 R HA 0.063 4.409 4.340 0.009 0.000 0.273 297 R C 0.382 176.659 176.300 -0.039 0.000 1.080 297 R CA 0.044 56.093 56.100 -0.086 0.000 1.197 297 R CB -0.101 30.148 30.300 -0.086 0.000 1.109 297 R HN 0.586 nan 8.270 nan 0.000 0.535 298 Q N -1.358 118.428 119.800 -0.023 0.000 2.463 298 Q HA -0.172 4.174 4.340 0.009 0.000 0.299 298 Q C -2.048 174.081 176.000 0.215 0.000 1.353 298 Q CA 0.358 56.267 55.803 0.177 0.000 0.828 298 Q CB -1.565 27.299 28.738 0.210 0.000 1.157 298 Q HN 0.494 nan 8.270 nan 0.000 0.436 299 P HA -0.014 nan 4.420 nan 0.000 0.279 299 P C 0.209 177.762 177.300 0.422 0.000 1.282 299 P CA -0.025 63.181 63.100 0.177 0.000 0.788 299 P CB 0.865 32.608 31.700 0.071 0.000 1.139 300 E N -0.527 119.941 120.200 0.446 0.000 2.166 300 E HA 0.070 4.426 4.350 0.009 0.000 0.192 300 E C 0.390 177.316 176.600 0.542 0.000 0.967 300 E CA 0.371 57.182 56.400 0.685 0.000 0.840 300 E CB 0.381 30.464 29.700 0.639 0.000 0.795 300 E HN 0.338 nan 8.360 nan 0.000 0.470 301 V N -1.477 118.648 119.914 0.351 0.000 3.206 301 V HA 0.672 4.798 4.120 0.009 0.000 0.305 301 V C -0.739 175.459 176.094 0.172 0.000 1.257 301 V CA -0.518 61.943 62.300 0.269 0.000 1.057 301 V CB 1.664 33.643 31.823 0.259 0.000 1.075 301 V HN 0.146 nan 8.190 nan 0.000 0.443 302 S N 0.127 115.913 115.700 0.144 0.000 2.632 302 S HA 1.052 5.528 4.470 0.009 0.000 0.289 302 S C -0.375 174.275 174.600 0.082 0.000 1.115 302 S CA -0.256 58.008 58.200 0.106 0.000 0.889 302 S CB 1.781 65.050 63.200 0.115 0.000 1.116 302 S HN 2.638 nan 8.310 nan 0.000 0.486 303 A N 0.377 123.220 122.820 0.039 0.000 2.586 303 A HA 0.849 5.175 4.320 0.009 0.000 0.290 303 A C -3.415 174.086 177.584 -0.138 0.000 1.086 303 A CA -1.623 50.381 52.037 -0.055 0.000 0.665 303 A CB 0.274 19.252 19.000 -0.036 0.000 1.279 303 A HN 0.572 nan 8.150 nan 0.000 0.423 304 P HA 0.237 nan 4.420 nan 0.000 0.260 304 P C 0.682 177.836 177.300 -0.243 0.000 1.172 304 P CA 1.265 64.093 63.100 -0.453 0.000 0.760 304 P CB 0.490 31.444 31.700 -1.242 0.000 0.773 305 G N 1.879 110.720 108.800 0.069 0.000 4.596 305 G HA2 0.314 4.280 3.960 0.009 0.000 0.276 305 G HA3 0.314 4.280 3.960 0.009 0.000 0.276 305 G C -0.707 174.379 174.900 0.310 0.000 1.013 305 G CA 0.031 45.242 45.100 0.186 0.000 0.778 305 G HN 0.399 nan 8.290 nan 0.000 0.389 306 V N 0.577 120.714 119.914 0.371 0.000 2.588 306 V HA 0.492 4.617 4.120 0.009 0.000 0.304 306 V C 0.084 176.438 176.094 0.434 0.000 1.042 306 V CA -0.393 62.127 62.300 0.367 0.000 0.877 306 V CB 1.717 33.729 31.823 0.315 0.000 0.996 306 V HN 0.397 nan 8.190 nan 0.000 0.425 307 D N 3.462 124.045 120.400 0.304 0.000 2.705 307 D HA -0.173 4.473 4.640 0.009 0.000 0.240 307 D C -0.532 176.022 176.300 0.424 0.000 1.137 307 D CA 0.429 54.621 54.000 0.319 0.000 0.677 307 D CB -0.444 40.534 40.800 0.297 0.000 1.049 307 D HN 0.255 nan 8.370 nan 0.000 0.427 308 I N 1.598 122.340 120.570 0.287 0.000 2.291 308 I HA 0.292 4.467 4.170 0.009 0.000 0.290 308 I C 0.644 176.924 176.117 0.273 0.000 1.050 308 I CA -0.907 60.525 61.300 0.220 0.000 1.245 308 I CB 0.583 38.724 38.000 0.236 0.000 1.405 308 I HN 0.202 nan 8.210 nan 0.000 0.478 309 L N 6.370 127.702 121.223 0.182 0.000 2.331 309 L HA 0.492 4.838 4.340 0.009 0.000 0.278 309 L C 0.282 177.148 176.870 -0.006 0.000 1.106 309 L CA 1.024 55.961 54.840 0.161 0.000 0.824 309 L CB 1.068 43.200 42.059 0.121 0.000 1.142 309 L HN 0.721 nan 8.230 nan 0.000 0.443 310 S N 1.334 116.983 115.700 -0.086 0.000 2.727 310 S HA 0.621 5.097 4.470 0.009 0.000 0.278 310 S C -0.806 173.783 174.600 -0.019 0.000 1.186 310 S CA -0.100 57.912 58.200 -0.314 0.000 0.836 310 S CB 0.911 63.475 63.200 -1.058 0.000 1.186 310 S HN 0.881 nan 8.310 nan 0.000 0.499 311 T N 0.449 114.941 114.554 -0.104 0.000 2.856 311 T HA 0.554 4.910 4.350 0.009 0.000 0.306 311 T C -0.920 173.809 174.700 0.048 0.000 1.062 311 T CA 0.079 62.054 62.100 -0.207 0.000 1.083 311 T CB 0.472 69.004 68.868 -0.560 0.000 0.984 311 T HN 0.574 nan 8.240 nan 0.000 0.542 312 Y N 1.089 121.300 120.300 -0.148 0.000 2.558 312 Y HA 0.437 4.993 4.550 0.009 0.000 0.333 312 Y C -2.850 173.058 175.900 0.013 0.000 1.125 312 Y CA -2.315 55.783 58.100 -0.003 0.000 1.039 312 Y CB 2.101 40.601 38.460 0.068 0.000 1.331 312 Y HN 0.515 nan 8.280 nan 0.000 0.456 313 P HA 0.135 nan 4.420 nan 0.000 0.272 313 P C -1.250 176.012 177.300 -0.063 0.000 1.223 313 P CA 0.077 63.089 63.100 -0.146 0.000 0.784 313 P CB 0.681 32.246 31.700 -0.225 0.000 0.923 314 D N 1.565 121.930 120.400 -0.059 0.000 2.392 314 D HA 0.155 4.801 4.640 0.009 0.000 0.228 314 D C -0.480 175.721 176.300 -0.166 0.000 1.074 314 D CA -0.067 53.868 54.000 -0.108 0.000 0.838 314 D CB -0.343 40.401 40.800 -0.094 0.000 1.067 314 D HN 0.247 nan 8.370 nan 0.000 0.511 315 D N 1.299 121.521 120.400 -0.297 0.000 2.723 315 D HA -0.193 4.453 4.640 0.009 0.000 0.236 315 D C -0.410 175.587 176.300 -0.505 0.000 1.138 315 D CA 1.016 54.592 54.000 -0.707 0.000 0.676 315 D CB -1.282 39.243 40.800 -0.459 0.000 1.069 315 D HN 0.274 nan 8.370 nan 0.000 0.430 316 S N -1.654 113.879 115.700 -0.279 0.000 2.874 316 S HA 0.831 5.306 4.470 0.009 0.000 0.318 316 S C -1.316 172.945 174.600 -0.565 0.000 1.109 316 S CA -0.602 57.460 58.200 -0.231 0.000 0.878 316 S CB 1.332 64.541 63.200 0.016 0.000 1.307 316 S HN 0.095 nan 8.310 nan 0.000 0.592 317 Y N 0.027 120.471 120.300 0.240 0.000 2.562 317 Y HA 0.746 5.301 4.550 0.009 0.000 0.345 317 Y C -0.462 175.506 175.900 0.113 0.000 1.045 317 Y CA -0.686 57.521 58.100 0.178 0.000 1.028 317 Y CB 2.021 40.550 38.460 0.114 0.000 1.297 317 Y HN 0.743 nan 8.280 nan 0.000 0.463 318 E N -0.259 120.050 120.200 0.181 0.000 2.388 318 E HA 0.517 4.872 4.350 0.009 0.000 0.280 318 E C -1.752 174.899 176.600 0.086 0.000 1.019 318 E CA -0.640 55.732 56.400 -0.047 0.000 0.806 318 E CB 1.889 31.196 29.700 -0.655 0.000 1.246 318 E HN 0.512 nan 8.360 nan 0.000 0.443 319 T N 3.101 117.668 114.554 0.022 0.000 2.767 319 T HA 0.616 4.972 4.350 0.009 0.000 0.284 319 T C -0.454 174.201 174.700 -0.075 0.000 0.973 319 T CA -0.492 61.659 62.100 0.086 0.000 0.996 319 T CB 0.145 69.074 68.868 0.101 0.000 0.927 319 T HN 0.267 nan 8.240 nan 0.000 0.456 320 L N 3.471 124.608 121.223 -0.142 0.000 2.283 320 L HA 0.779 5.124 4.340 0.009 0.000 0.259 320 L C -0.356 176.464 176.870 -0.084 0.000 1.027 320 L CA -1.343 53.337 54.840 -0.266 0.000 0.828 320 L CB 2.079 43.773 42.059 -0.608 0.000 1.380 320 L HN 0.626 nan 8.230 nan 0.000 0.425 321 M N -0.050 119.492 119.600 -0.098 0.000 2.520 321 M HA 0.922 5.408 4.480 0.009 0.000 0.283 321 M C -0.603 175.635 176.300 -0.105 0.000 1.237 321 M CA -0.513 54.777 55.300 -0.017 0.000 0.885 321 M CB 2.718 35.317 32.600 -0.002 0.000 1.727 321 M HN 0.599 nan 8.290 nan 0.000 0.468 322 G N 0.409 109.219 108.800 0.016 0.000 2.347 322 G HA2 0.173 4.139 3.960 0.009 0.000 0.321 322 G HA3 0.173 4.139 3.960 0.009 0.000 0.321 322 G C -0.024 175.038 174.900 0.271 0.000 1.412 322 G CA -0.121 44.960 45.100 -0.031 0.000 0.990 322 G HN 1.137 nan 8.290 nan 0.000 0.637 323 T N -1.533 113.217 114.554 0.326 0.000 2.929 323 T HA 0.145 4.500 4.350 0.009 0.000 0.271 323 T C 2.577 177.380 174.700 0.172 0.000 1.085 323 T CA 2.124 64.369 62.100 0.241 0.000 1.125 323 T CB -0.248 68.737 68.868 0.196 0.000 0.874 323 T HN 1.904 nan 8.240 nan 0.000 0.494 324 A N 1.367 124.285 122.820 0.165 0.000 1.986 324 A HA -0.027 4.298 4.320 0.009 0.000 0.220 324 A C 2.219 179.871 177.584 0.114 0.000 1.171 324 A CA 1.873 54.011 52.037 0.169 0.000 0.640 324 A CB -0.714 18.473 19.000 0.311 0.000 0.811 324 A HN 0.490 nan 8.150 nan 0.000 0.451 325 M N -0.969 118.712 119.600 0.135 0.000 2.394 325 M HA 0.229 4.715 4.480 0.009 0.000 0.266 325 M C 2.322 178.773 176.300 0.252 0.000 1.098 325 M CA 1.121 56.521 55.300 0.167 0.000 1.149 325 M CB -0.579 32.131 32.600 0.182 0.000 1.369 325 M HN 0.371 nan 8.290 nan 0.000 0.450 326 A N -0.484 122.458 122.820 0.204 0.000 1.877 326 A HA -0.150 4.175 4.320 0.009 0.000 0.216 326 A C 2.264 179.971 177.584 0.206 0.000 1.186 326 A CA 2.280 54.422 52.037 0.176 0.000 0.620 326 A CB -1.297 17.768 19.000 0.110 0.000 0.822 326 A HN 0.436 nan 8.150 nan 0.000 0.443 327 T N 0.879 115.528 114.554 0.158 0.000 2.624 327 T HA -0.131 4.225 4.350 0.009 0.000 0.268 327 T C -0.185 174.583 174.700 0.113 0.000 1.041 327 T CA 2.018 64.195 62.100 0.129 0.000 1.159 327 T CB -1.271 67.665 68.868 0.114 0.000 0.863 327 T HN 0.518 nan 8.240 nan 0.000 0.434 328 P HA -0.106 nan 4.420 nan 0.000 0.220 328 P C 0.784 178.080 177.300 -0.007 0.000 1.148 328 P CA 1.435 64.542 63.100 0.011 0.000 0.803 328 P CB -0.195 31.470 31.700 -0.059 0.000 0.782 329 H N -0.380 118.691 119.070 0.003 0.000 2.353 329 H HA -0.078 4.483 4.556 0.009 0.000 0.300 329 H C 2.055 177.395 175.328 0.020 0.000 1.090 329 H CA 1.418 57.464 56.048 -0.004 0.000 1.327 329 H CB -1.052 28.692 29.762 -0.031 0.000 1.383 329 H HN -0.097 nan 8.280 nan 0.000 0.508 330 V N -0.213 119.798 119.914 0.162 0.000 2.358 330 V HA -0.227 3.899 4.120 0.009 0.000 0.246 330 V C 2.241 178.384 176.094 0.081 0.000 1.047 330 V CA 1.937 64.305 62.300 0.112 0.000 1.035 330 V CB -0.448 31.445 31.823 0.116 0.000 0.658 330 V HN 0.400 nan 8.190 nan 0.000 0.452 331 S N 0.711 116.453 115.700 0.070 0.000 2.382 331 S HA -0.114 4.361 4.470 0.009 0.000 0.228 331 S C 2.071 176.692 174.600 0.034 0.000 1.027 331 S CA 1.339 59.568 58.200 0.048 0.000 0.991 331 S CB -0.597 62.627 63.200 0.041 0.000 0.823 331 S HN 0.694 nan 8.310 nan 0.000 0.469 332 G N 1.188 110.007 108.800 0.032 0.000 2.408 332 G HA2 -0.125 3.840 3.960 0.009 0.000 0.217 332 G HA3 -0.125 3.840 3.960 0.009 0.000 0.217 332 G C 1.433 176.367 174.900 0.057 0.000 1.150 332 G CA 0.810 45.929 45.100 0.032 0.000 0.776 332 G HN 0.420 nan 8.290 nan 0.000 0.542 333 V N 0.674 120.626 119.914 0.064 0.000 2.343 333 V HA -0.175 3.951 4.120 0.009 0.000 0.247 333 V C 3.044 179.166 176.094 0.046 0.000 1.051 333 V CA 1.474 63.811 62.300 0.061 0.000 1.036 333 V CB -0.372 31.487 31.823 0.059 0.000 0.654 333 V HN 0.248 nan 8.190 nan 0.000 0.451 334 V N 0.504 120.441 119.914 0.038 0.000 2.287 334 V HA -0.306 3.820 4.120 0.009 0.000 0.248 334 V C 2.722 178.831 176.094 0.025 0.000 1.053 334 V CA 2.179 64.493 62.300 0.023 0.000 1.027 334 V CB -1.253 30.583 31.823 0.022 0.000 0.646 334 V HN 0.572 nan 8.190 nan 0.000 0.447 335 A N -0.405 122.431 122.820 0.026 0.000 1.933 335 A HA -0.140 4.186 4.320 0.009 0.000 0.218 335 A C 2.216 179.827 177.584 0.045 0.000 1.175 335 A CA 1.733 53.782 52.037 0.020 0.000 0.628 335 A CB -0.510 18.494 19.000 0.008 0.000 0.814 335 A HN 0.523 nan 8.150 nan 0.000 0.444 336 L N -0.696 120.566 121.223 0.064 0.000 2.093 336 L HA -0.148 4.198 4.340 0.009 0.000 0.208 336 L C 2.438 179.362 176.870 0.090 0.000 1.085 336 L CA 0.996 55.890 54.840 0.089 0.000 0.755 336 L CB -0.469 41.654 42.059 0.108 0.000 0.904 336 L HN 0.381 nan 8.230 nan 0.000 0.435 337 I N -0.744 119.869 120.570 0.072 0.000 2.142 337 I HA -0.279 3.897 4.170 0.009 0.000 0.240 337 I C 2.713 178.899 176.117 0.116 0.000 1.078 337 I CA 1.184 62.531 61.300 0.079 0.000 1.343 337 I CB -0.313 37.704 38.000 0.028 0.000 1.046 337 I HN 0.339 nan 8.210 nan 0.000 0.405 338 Q N 0.579 120.428 119.800 0.081 0.000 2.119 338 Q HA -0.130 4.215 4.340 0.009 0.000 0.201 338 Q C 2.433 178.537 176.000 0.173 0.000 0.972 338 Q CA 1.708 57.578 55.803 0.111 0.000 0.847 338 Q CB -0.426 28.340 28.738 0.048 0.000 0.903 338 Q HN 0.564 nan 8.270 nan 0.000 0.433 339 A N 1.352 124.244 122.820 0.121 0.000 1.877 339 A HA -0.090 4.235 4.320 0.009 0.000 0.216 339 A C 2.364 180.049 177.584 0.169 0.000 1.186 339 A CA 2.002 54.114 52.037 0.124 0.000 0.620 339 A CB -0.739 18.307 19.000 0.076 0.000 0.822 339 A HN 0.366 nan 8.150 nan 0.000 0.443 340 A N -1.923 120.989 122.820 0.153 0.000 1.898 340 A HA -0.098 4.228 4.320 0.009 0.000 0.216 340 A C 2.154 179.834 177.584 0.159 0.000 1.181 340 A CA 1.622 53.736 52.037 0.127 0.000 0.620 340 A CB -0.784 18.283 19.000 0.112 0.000 0.819 340 A HN 0.660 nan 8.150 nan 0.000 0.442 341 Y N -1.679 118.690 120.300 0.115 0.000 2.181 341 Y HA -0.240 4.316 4.550 0.010 0.000 0.288 341 Y C 2.246 178.258 175.900 0.187 0.000 1.146 341 Y CA 2.099 60.309 58.100 0.184 0.000 1.164 341 Y CB -0.441 38.134 38.460 0.192 0.000 0.982 341 Y HN 0.439 nan 8.280 nan 0.000 0.515 342 Y N 0.774 121.219 120.300 0.242 0.000 2.181 342 Y HA -0.316 4.239 4.550 0.009 0.000 0.288 342 Y C 2.762 178.676 175.900 0.024 0.000 1.146 342 Y CA 2.207 60.389 58.100 0.137 0.000 1.164 342 Y CB -0.551 37.972 38.460 0.105 0.000 0.982 342 Y HN 0.266 nan 8.280 nan 0.000 0.515 343 Q N 0.370 120.260 119.800 0.149 0.000 2.096 343 Q HA -0.284 4.062 4.340 0.009 0.000 0.204 343 Q C 2.284 178.204 176.000 -0.135 0.000 0.982 343 Q CA 2.260 58.085 55.803 0.037 0.000 0.850 343 Q CB -0.172 28.590 28.738 0.039 0.000 0.901 343 Q HN 0.479 nan 8.270 nan 0.000 0.422 344 K N -1.084 119.160 120.400 -0.261 0.000 2.044 344 K HA -0.096 4.230 4.320 0.009 0.000 0.204 344 K C 1.279 177.486 176.600 -0.655 0.000 1.045 344 K CA 1.082 57.045 56.287 -0.540 0.000 0.951 344 K CB 0.025 32.023 32.500 -0.835 0.000 0.738 344 K HN 0.278 nan 8.250 nan 0.000 0.443 345 Y N -0.735 119.345 120.300 -0.366 0.000 2.478 345 Y HA 0.239 4.795 4.550 0.010 0.000 0.261 345 Y C 1.197 176.871 175.900 -0.378 0.000 1.127 345 Y CA 0.142 58.015 58.100 -0.379 0.000 1.288 345 Y CB 1.159 39.302 38.460 -0.527 0.000 1.084 345 Y HN 0.382 nan 8.280 nan 0.000 0.530 346 G N 1.372 109.883 108.800 -0.481 0.000 2.153 346 G HA2 -0.301 3.665 3.960 0.009 0.000 0.252 346 G HA3 -0.301 3.665 3.960 0.009 0.000 0.252 346 G C 0.052 174.486 174.900 -0.776 0.000 0.994 346 G CA 0.669 45.252 45.100 -0.861 0.000 0.698 346 G HN 0.477 nan 8.290 nan 0.000 0.521 347 K N -0.729 119.450 120.400 -0.369 0.000 2.495 347 K HA 0.802 5.128 4.320 0.009 0.000 0.268 347 K C 0.279 177.151 176.600 0.454 0.000 1.008 347 K CA -1.058 55.304 56.287 0.125 0.000 0.882 347 K CB 1.892 34.472 32.500 0.132 0.000 1.443 347 K HN 0.622 nan 8.250 nan 0.000 0.447 348 I N -1.299 119.502 120.570 0.386 0.000 2.924 348 I HA 0.460 4.636 4.170 0.009 0.000 0.316 348 I C -0.650 175.474 176.117 0.010 0.000 1.014 348 I CA -1.410 60.041 61.300 0.253 0.000 1.106 348 I CB 0.970 39.052 38.000 0.135 0.000 1.311 348 I HN 0.465 nan 8.210 nan 0.000 0.502 349 L N 2.068 123.138 121.223 -0.255 0.000 2.379 349 L HA 0.504 4.850 4.340 0.009 0.000 0.269 349 L C -2.131 174.620 176.870 -0.198 0.000 1.084 349 L CA -1.725 52.886 54.840 -0.381 0.000 0.802 349 L CB 1.037 42.761 42.059 -0.558 0.000 1.175 349 L HN 0.435 nan 8.230 nan 0.000 0.448 350 P HA -0.011 nan 4.420 nan 0.000 0.270 350 P C 0.670 177.889 177.300 -0.134 0.000 1.223 350 P CA -0.309 62.708 63.100 -0.139 0.000 0.785 350 P CB 0.645 32.279 31.700 -0.111 0.000 0.923 351 V N 0.877 120.706 119.914 -0.141 0.000 2.307 351 V HA 0.024 4.149 4.120 0.009 0.000 0.245 351 V C 1.297 177.391 176.094 -0.000 0.000 1.045 351 V CA 2.284 64.538 62.300 -0.077 0.000 1.024 351 V CB -1.757 29.999 31.823 -0.111 0.000 0.651 351 V HN 1.086 nan 8.190 nan 0.000 0.449 352 G N 0.137 108.964 108.800 0.046 0.000 2.685 352 G HA2 -0.063 3.903 3.960 0.009 0.000 0.387 352 G HA3 -0.063 3.903 3.960 0.009 0.000 0.387 352 G C -0.122 174.905 174.900 0.213 0.000 1.324 352 G CA -0.092 45.062 45.100 0.090 0.000 0.878 352 G HN 0.942 nan 8.290 nan 0.000 0.527 353 T N -3.030 111.633 114.554 0.182 0.000 2.883 353 T HA 0.636 4.992 4.350 0.009 0.000 0.284 353 T C 1.146 176.033 174.700 0.312 0.000 1.041 353 T CA 0.510 62.747 62.100 0.229 0.000 1.007 353 T CB 1.704 70.680 68.868 0.179 0.000 1.220 353 T HN 1.574 nan 8.240 nan 0.000 0.552 354 F N 1.128 121.184 119.950 0.175 0.000 2.126 354 F HA -0.058 4.476 4.527 0.011 0.000 0.299 354 F C 1.677 177.544 175.800 0.112 0.000 1.096 354 F CA 1.831 59.940 58.000 0.183 0.000 1.255 354 F CB -0.402 38.623 39.000 0.043 0.000 0.997 354 F HN 0.561 nan 8.300 nan 0.000 0.479 355 D N -0.089 120.343 120.400 0.055 0.000 2.347 355 D HA -0.086 4.560 4.640 0.009 0.000 0.215 355 D C 0.285 176.567 176.300 -0.031 0.000 0.976 355 D CA 0.481 54.458 54.000 -0.039 0.000 0.884 355 D CB -0.632 40.213 40.800 0.076 0.000 0.915 355 D HN 0.268 nan 8.370 nan 0.000 0.526 356 D N 0.791 121.224 120.400 0.055 0.000 2.520 356 D HA -0.029 4.616 4.640 0.009 0.000 0.243 356 D C 0.664 176.989 176.300 0.041 0.000 1.160 356 D CA 0.118 54.157 54.000 0.065 0.000 0.877 356 D CB 0.559 41.399 40.800 0.066 0.000 1.150 356 D HN 0.048 nan 8.370 nan 0.000 0.494 357 I N 0.400 120.964 120.570 -0.010 0.000 3.326 357 I HA 0.204 4.380 4.170 0.009 0.000 0.336 357 I C 0.237 176.335 176.117 -0.032 0.000 1.543 357 I CA -0.907 60.371 61.300 -0.035 0.000 1.013 357 I CB -0.144 37.846 38.000 -0.016 0.000 1.468 357 I HN 0.091 nan 8.210 nan 0.000 0.515 358 S N 0.073 115.749 115.700 -0.041 0.000 2.798 358 S HA 0.622 5.098 4.470 0.009 0.000 0.312 358 S C 0.440 175.007 174.600 -0.054 0.000 1.122 358 S CA -0.733 57.444 58.200 -0.038 0.000 0.949 358 S CB 1.746 64.928 63.200 -0.030 0.000 1.235 358 S HN 0.241 nan 8.310 nan 0.000 0.552 359 K N 0.242 120.618 120.400 -0.040 0.000 2.397 359 K HA 0.306 4.632 4.320 0.009 0.000 0.202 359 K C 0.148 176.716 176.600 -0.053 0.000 1.022 359 K CA -0.174 56.089 56.287 -0.040 0.000 1.141 359 K CB -0.037 32.459 32.500 -0.008 0.000 0.857 359 K HN 0.410 nan 8.250 nan 0.000 0.514 360 N N 0.723 119.383 118.700 -0.066 0.000 2.203 360 N HA 0.042 4.788 4.740 0.009 0.000 0.207 360 N C -0.361 175.074 175.510 -0.124 0.000 1.130 360 N CA 0.386 53.387 53.050 -0.082 0.000 0.861 360 N CB 1.219 39.673 38.487 -0.055 0.000 1.005 360 N HN -0.021 nan 8.380 nan 0.000 0.507 361 T N -0.692 113.785 114.554 -0.128 0.000 2.906 361 T HA 0.268 4.623 4.350 0.009 0.000 0.295 361 T C 1.564 176.162 174.700 -0.169 0.000 1.075 361 T CA -0.532 61.483 62.100 -0.142 0.000 1.005 361 T CB 2.917 71.727 68.868 -0.096 0.000 1.136 361 T HN -0.365 nan 8.240 nan 0.000 0.498 362 V N 1.746 121.562 119.914 -0.163 0.000 2.358 362 V HA -0.137 3.989 4.120 0.009 0.000 0.246 362 V C 2.533 178.508 176.094 -0.198 0.000 1.047 362 V CA 1.739 63.946 62.300 -0.154 0.000 1.035 362 V CB -0.538 31.219 31.823 -0.109 0.000 0.658 362 V HN 0.687 nan 8.190 nan 0.000 0.452 363 R N 0.045 120.410 120.500 -0.224 0.000 2.115 363 R HA -0.044 4.302 4.340 0.009 0.000 0.230 363 R C 2.441 178.250 176.300 -0.818 0.000 1.111 363 R CA 1.218 57.045 56.100 -0.455 0.000 0.976 363 R CB -0.706 29.439 30.300 -0.258 0.000 0.870 363 R HN 0.587 nan 8.270 nan 0.000 0.445 364 G N 1.242 109.791 108.800 -0.419 0.000 2.418 364 G HA2 -0.218 3.748 3.960 0.009 0.000 0.217 364 G HA3 -0.218 3.748 3.960 0.009 0.000 0.217 364 G C 1.434 176.168 174.900 -0.276 0.000 1.158 364 G CA 0.526 45.442 45.100 -0.307 0.000 0.771 364 G HN 0.143 nan 8.290 nan 0.000 0.545 365 I N 0.416 120.854 120.570 -0.219 0.000 2.163 365 I HA -0.179 3.997 4.170 0.009 0.000 0.243 365 I C 2.740 178.765 176.117 -0.152 0.000 1.085 365 I CA 0.832 62.045 61.300 -0.144 0.000 1.347 365 I CB -0.258 37.681 38.000 -0.101 0.000 1.044 365 I HN 0.137 nan 8.210 nan 0.000 0.408 366 L N -0.237 120.850 121.223 -0.227 0.000 2.083 366 L HA -0.240 4.106 4.340 0.009 0.000 0.209 366 L C 2.764 179.575 176.870 -0.098 0.000 1.083 366 L CA 1.199 55.949 54.840 -0.150 0.000 0.752 366 L CB -0.910 41.055 42.059 -0.156 0.000 0.899 366 L HN 0.366 nan 8.230 nan 0.000 0.433 367 H N -0.017 118.902 119.070 -0.252 0.000 2.333 367 H HA -0.078 4.483 4.556 0.009 0.000 0.302 367 H C 2.242 177.415 175.328 -0.258 0.000 1.075 367 H CA 1.730 57.481 56.048 -0.494 0.000 1.348 367 H CB -0.389 28.665 29.762 -1.180 0.000 1.393 367 H HN 0.463 nan 8.280 nan 0.000 0.509 368 I N 0.255 120.778 120.570 -0.078 0.000 2.761 368 I HA -0.070 4.106 4.170 0.009 0.000 0.261 368 I C 1.720 177.833 176.117 -0.006 0.000 1.198 368 I CA 1.676 62.957 61.300 -0.031 0.000 1.482 368 I CB -0.325 37.652 38.000 -0.037 0.000 1.100 368 I HN 0.093 nan 8.210 nan 0.000 0.445 369 T N -0.908 113.638 114.554 -0.013 0.000 3.086 369 T HA 0.506 4.861 4.350 0.009 0.000 0.250 369 T C 0.965 175.673 174.700 0.014 0.000 1.074 369 T CA 0.121 62.221 62.100 -0.001 0.000 0.988 369 T CB -0.267 68.597 68.868 -0.007 0.000 0.988 369 T HN 0.388 nan 8.240 nan 0.000 0.530 370 A N 1.651 124.492 122.820 0.035 0.000 2.425 370 A HA 0.383 4.708 4.320 0.009 0.000 0.242 370 A C 0.143 177.745 177.584 0.030 0.000 1.077 370 A CA -0.429 51.640 52.037 0.054 0.000 0.781 370 A CB -0.070 18.999 19.000 0.115 0.000 1.020 370 A HN 0.327 nan 8.150 nan 0.000 0.494 371 D N 0.806 121.210 120.400 0.006 0.000 2.336 371 D HA 0.223 4.869 4.640 0.009 0.000 0.249 371 D C -0.753 175.499 176.300 -0.079 0.000 1.213 371 D CA 0.070 54.049 54.000 -0.034 0.000 0.870 371 D CB 0.640 41.414 40.800 -0.043 0.000 1.076 371 D HN 0.425 nan 8.370 nan 0.000 0.483 372 D N 4.502 124.857 120.400 -0.073 0.000 2.470 372 D HA 0.112 4.758 4.640 0.009 0.000 0.226 372 D C 0.075 176.249 176.300 -0.210 0.000 1.196 372 D CA -0.284 53.653 54.000 -0.105 0.000 0.979 372 D CB -0.088 40.694 40.800 -0.031 0.000 1.059 372 D HN 0.358 nan 8.370 nan 0.000 0.515 373 L N 2.194 123.161 121.223 -0.426 0.000 2.490 373 L HA 0.516 4.861 4.340 0.009 0.000 0.245 373 L C 1.881 178.446 176.870 -0.508 0.000 1.185 373 L CA -0.405 54.056 54.840 -0.632 0.000 0.813 373 L CB -0.020 41.261 42.059 -1.298 0.000 1.233 373 L HN 0.567 nan 8.230 nan 0.000 0.489 374 G N 0.433 109.037 108.800 -0.327 0.000 2.581 374 G HA2 -0.254 3.712 3.960 0.009 0.000 0.291 374 G HA3 -0.254 3.712 3.960 0.009 0.000 0.291 374 G C -2.435 172.441 174.900 -0.039 0.000 1.277 374 G CA -0.676 44.409 45.100 -0.026 0.000 0.959 374 G HN 0.508 nan 8.290 nan 0.000 0.554 375 P HA 0.305 nan 4.420 nan 0.000 0.264 375 P C 0.544 177.834 177.300 -0.016 0.000 1.183 375 P CA 0.463 63.558 63.100 -0.008 0.000 0.763 375 P CB 0.215 31.915 31.700 0.001 0.000 0.807 376 T N 2.830 117.379 114.554 -0.008 0.000 2.923 376 T HA 0.290 4.646 4.350 0.009 0.000 0.304 376 T C 0.917 175.632 174.700 0.025 0.000 1.044 376 T CA 1.345 63.446 62.100 0.002 0.000 1.141 376 T CB -0.481 68.392 68.868 0.009 0.000 1.023 376 T HN 0.897 nan 8.240 nan 0.000 0.533 377 G N 2.354 111.177 108.800 0.038 0.000 2.752 377 G HA2 -0.244 3.722 3.960 0.009 0.000 0.234 377 G HA3 -0.244 3.722 3.960 0.009 0.000 0.234 377 G C -0.288 174.650 174.900 0.065 0.000 1.367 377 G CA -0.238 44.913 45.100 0.084 0.000 0.879 377 G HN 1.003 nan 8.290 nan 0.000 0.563 378 W N 1.956 123.154 121.300 -0.170 0.000 2.314 378 W HA 0.426 5.092 4.660 0.010 0.000 0.339 378 W C 0.715 177.146 176.519 -0.148 0.000 1.293 378 W CA 1.216 58.365 57.345 -0.326 0.000 1.288 378 W CB 0.200 29.260 29.460 -0.667 0.000 1.186 378 W HN 0.948 nan 8.180 nan 0.000 0.566 379 D N 2.503 122.406 120.400 -0.828 0.000 2.602 379 D HA 0.486 5.131 4.640 0.009 0.000 0.236 379 D C 0.027 175.553 176.300 -1.290 0.000 1.209 379 D CA -0.399 53.174 54.000 -0.712 0.000 0.831 379 D CB 1.217 41.868 40.800 -0.248 0.000 1.478 379 D HN 0.336 nan 8.370 nan 0.000 0.438 380 A N 0.401 122.746 122.820 -0.790 0.000 2.209 380 A HA -0.068 4.258 4.320 0.009 0.000 0.212 380 A C 1.108 178.437 177.584 -0.425 0.000 1.158 380 A CA 1.078 52.761 52.037 -0.590 0.000 0.742 380 A CB -0.456 18.434 19.000 -0.182 0.000 0.790 380 A HN 0.596 nan 8.150 nan 0.000 0.472 381 D N -1.732 118.421 120.400 -0.411 0.000 2.269 381 D HA 0.024 4.669 4.640 0.009 0.000 0.220 381 D C 0.831 176.857 176.300 -0.457 0.000 0.962 381 D CA 1.148 54.889 54.000 -0.432 0.000 0.884 381 D CB -0.100 40.376 40.800 -0.540 0.000 1.023 381 D HN 0.607 nan 8.370 nan 0.000 0.484 382 Y N 0.463 120.575 120.300 -0.313 0.000 2.467 382 Y HA 0.301 4.857 4.550 0.010 0.000 0.250 382 Y C 1.678 177.414 175.900 -0.273 0.000 1.155 382 Y CA 0.073 58.035 58.100 -0.230 0.000 1.249 382 Y CB 0.870 39.220 38.460 -0.183 0.000 1.146 382 Y HN -0.001 nan 8.280 nan 0.000 0.524 383 G N 0.655 109.201 108.800 -0.424 0.000 2.574 383 G HA2 -0.410 3.556 3.960 0.009 0.000 0.286 383 G HA3 -0.410 3.556 3.960 0.009 0.000 0.286 383 G C 0.500 175.102 174.900 -0.497 0.000 1.212 383 G CA 0.683 45.419 45.100 -0.607 0.000 0.979 383 G HN 0.324 nan 8.290 nan 0.000 0.557 384 Y N 1.920 122.251 120.300 0.052 0.000 2.421 384 Y HA 0.326 4.882 4.550 0.009 0.000 0.292 384 Y C 2.105 178.019 175.900 0.023 0.000 1.136 384 Y CA 2.410 60.567 58.100 0.095 0.000 1.255 384 Y CB -0.107 38.427 38.460 0.124 0.000 0.991 384 Y HN 1.516 nan 8.280 nan 0.000 0.552 385 G N -1.202 107.694 108.800 0.160 0.000 2.357 385 G HA2 0.092 4.058 3.960 0.009 0.000 0.289 385 G HA3 0.092 4.058 3.960 0.009 0.000 0.289 385 G C -1.861 173.099 174.900 0.101 0.000 1.302 385 G CA -0.901 44.239 45.100 0.066 0.000 0.936 385 G HN -0.193 nan 8.290 nan 0.000 0.513 386 V N 0.676 120.618 119.914 0.046 0.000 2.432 386 V HA 0.467 4.592 4.120 0.009 0.000 0.271 386 V C 1.311 177.437 176.094 0.054 0.000 1.046 386 V CA -0.283 62.053 62.300 0.060 0.000 0.945 386 V CB 1.095 32.939 31.823 0.036 0.000 0.992 386 V HN 1.052 nan 8.190 nan 0.000 0.471 387 V N 7.362 127.316 119.914 0.066 0.000 2.788 387 V HA 0.184 4.309 4.120 0.009 0.000 0.307 387 V C 0.426 176.542 176.094 0.037 0.000 1.069 387 V CA 0.287 62.622 62.300 0.059 0.000 1.173 387 V CB 0.743 32.609 31.823 0.073 0.000 0.925 387 V HN 0.934 nan 8.190 nan 0.000 0.492 388 R N 5.160 125.676 120.500 0.027 0.000 2.422 388 R HA 0.553 4.899 4.340 0.009 0.000 0.307 388 R C 0.829 177.133 176.300 0.007 0.000 1.004 388 R CA 0.164 56.271 56.100 0.012 0.000 0.882 388 R CB 1.419 31.721 30.300 0.004 0.000 1.164 388 R HN 0.874 nan 8.270 nan 0.000 0.489 389 A N 2.653 125.476 122.820 0.004 0.000 1.865 389 A HA -0.206 4.120 4.320 0.009 0.000 0.217 389 A C 2.097 179.676 177.584 -0.008 0.000 1.191 389 A CA 2.143 54.183 52.037 0.004 0.000 0.623 389 A CB -0.503 18.497 19.000 -0.001 0.000 0.826 389 A HN 0.751 nan 8.150 nan 0.000 0.444 390 A N -0.532 122.269 122.820 -0.032 0.000 1.877 390 A HA -0.058 4.267 4.320 0.009 0.000 0.216 390 A C 2.231 179.807 177.584 -0.014 0.000 1.186 390 A CA 1.551 53.566 52.037 -0.036 0.000 0.620 390 A CB -0.652 18.314 19.000 -0.057 0.000 0.822 390 A HN 0.471 nan 8.150 nan 0.000 0.443 391 L N -0.934 120.283 121.223 -0.011 0.000 2.083 391 L HA -0.197 4.149 4.340 0.009 0.000 0.209 391 L C 3.122 179.995 176.870 0.004 0.000 1.083 391 L CA 1.035 55.873 54.840 -0.003 0.000 0.752 391 L CB -0.547 41.509 42.059 -0.004 0.000 0.899 391 L HN 0.489 nan 8.230 nan 0.000 0.433 392 A N -0.413 122.410 122.820 0.005 0.000 1.883 392 A HA -0.182 4.144 4.320 0.009 0.000 0.217 392 A C 2.259 179.859 177.584 0.026 0.000 1.186 392 A CA 1.910 53.951 52.037 0.008 0.000 0.624 392 A CB -0.841 18.161 19.000 0.004 0.000 0.822 392 A HN 0.223 nan 8.150 nan 0.000 0.444 393 V N 0.015 119.949 119.914 0.033 0.000 2.407 393 V HA -0.247 3.878 4.120 0.009 0.000 0.248 393 V C 2.738 178.868 176.094 0.059 0.000 1.055 393 V CA 1.976 64.310 62.300 0.056 0.000 1.049 393 V CB -0.727 31.125 31.823 0.049 0.000 0.662 393 V HN 0.531 nan 8.190 nan 0.000 0.455 394 Q N 0.054 119.875 119.800 0.036 0.000 2.096 394 Q HA -0.153 4.193 4.340 0.009 0.000 0.204 394 Q C 2.443 178.472 176.000 0.049 0.000 0.982 394 Q CA 2.030 57.853 55.803 0.034 0.000 0.850 394 Q CB -0.769 27.978 28.738 0.016 0.000 0.901 394 Q HN 0.650 nan 8.270 nan 0.000 0.422 395 A N 0.750 123.596 122.820 0.043 0.000 1.969 395 A HA -0.029 4.296 4.320 0.009 0.000 0.218 395 A C 2.283 179.918 177.584 0.084 0.000 1.169 395 A CA 1.687 53.750 52.037 0.044 0.000 0.635 395 A CB -0.510 18.500 19.000 0.017 0.000 0.810 395 A HN 0.352 nan 8.150 nan 0.000 0.445 396 A N -0.333 122.557 122.820 0.115 0.000 1.898 396 A HA 0.063 4.389 4.320 0.009 0.000 0.216 396 A C 1.923 179.720 177.584 0.355 0.000 1.181 396 A CA 1.325 53.500 52.037 0.231 0.000 0.620 396 A CB -0.415 18.729 19.000 0.239 0.000 0.819 396 A HN 0.450 nan 8.150 nan 0.000 0.442 397 L N -0.452 120.900 121.223 0.215 0.000 2.592 397 L HA 0.156 4.501 4.340 0.009 0.000 0.227 397 L C 1.558 178.513 176.870 0.142 0.000 1.127 397 L CA -0.112 54.827 54.840 0.166 0.000 0.884 397 L CB -0.594 41.498 42.059 0.056 0.000 1.065 397 L HN 0.428 nan 8.230 nan 0.000 0.457 398 G N 0.000 108.879 108.800 0.131 0.000 5.446 398 G HA2 0.000 3.966 3.960 0.009 0.000 0.244 398 G HA3 0.000 3.966 3.960 0.009 0.000 0.244 398 G CA 0.000 45.152 45.100 0.087 0.000 0.502 398 G HN 0.000 nan 8.290 nan 0.000 0.925