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 3blv_1_B DATA FIRST_RESID 4 DATA SEQUENCE KQPSIGRYTG KPNPSTGKYT VSFIEGDGIG PEISKSVKKI FSAANVPIEW DATA SEQUENCE ESCDVSPIFV NGLTTIPDPA VQSITKNLVA LKGPLATXXX XXXRSLNLTL DATA SEQUENCE RKTFGLFANV RPAKSIEGFK TTYENVDLVL IRENTEGEYS GIEHIVCPGV DATA SEQUENCE VQSIKLITRD ASERVIRYAF EYARAIGRPR VIVVHKSTIQ RLADGLFVNV DATA SEQUENCE AKELSKEYPD LTLETELIDN SVLKVVTNPS AYTDAVSVCP NLYGDILSDL DATA SEQUENCE NSGLSAGSLG LTPSANIGHK ISIFEAVHGS APDIAGQDKA NPTALLLSSV DATA SEQUENCE XXLNHXGLTN HADQIQNAVL STIASGPENR TGDLAGTATT SSFTEAVIKR DATA SEQUENCE L 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.592 176.600 -0.013 0.000 0.988 4 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 4 K CB 0.000 32.504 32.500 0.007 0.000 1.064 5 Q N 2.013 121.814 119.800 0.001 0.000 2.260 5 Q HA 0.407 4.747 4.340 0.001 0.000 0.242 5 Q C -2.389 173.618 176.000 0.011 0.000 0.932 5 Q CA -1.520 54.285 55.803 0.005 0.000 0.891 5 Q CB 0.682 29.433 28.738 0.021 0.000 1.222 5 Q HN 0.151 nan 8.270 nan 0.000 0.453 6 P HA -0.024 nan 4.420 nan 0.000 0.266 6 P C -0.046 177.302 177.300 0.079 0.000 1.215 6 P CA 0.277 63.354 63.100 -0.038 0.000 0.763 6 P CB 0.794 32.318 31.700 -0.293 0.000 0.806 7 S N 4.265 120.026 115.700 0.103 0.000 2.402 7 S HA -0.172 4.299 4.470 0.001 0.000 0.233 7 S C 1.729 176.452 174.600 0.204 0.000 1.030 7 S CA 1.017 59.301 58.200 0.141 0.000 1.003 7 S CB -0.601 62.682 63.200 0.139 0.000 0.813 7 S HN 0.295 nan 8.310 nan 0.000 0.477 8 I N 1.151 121.875 120.570 0.255 0.000 2.202 8 I HA -0.032 4.139 4.170 0.001 0.000 0.242 8 I C 2.138 178.497 176.117 0.402 0.000 1.091 8 I CA 1.678 63.193 61.300 0.358 0.000 1.368 8 I CB -1.396 36.872 38.000 0.446 0.000 1.058 8 I HN 0.506 nan 8.210 nan 0.000 0.410 9 G N 1.533 110.604 108.800 0.451 0.000 3.820 9 G HA2 0.074 4.035 3.960 0.001 0.000 0.293 9 G HA3 0.074 4.035 3.960 0.001 0.000 0.293 9 G C 0.325 175.473 174.900 0.413 0.000 1.152 9 G CA -0.387 44.949 45.100 0.394 0.000 0.921 9 G HN 0.022 nan 8.290 nan 0.000 0.544 10 R N 0.604 121.278 120.500 0.290 0.000 2.494 10 R HA -0.071 4.270 4.340 0.001 0.000 0.291 10 R C -0.339 176.066 176.300 0.174 0.000 0.953 10 R CA -0.251 55.956 56.100 0.179 0.000 1.098 10 R CB 0.024 30.405 30.300 0.134 0.000 0.911 10 R HN 0.517 nan 8.270 nan 0.000 0.407 11 Y N 1.638 121.857 120.300 -0.134 0.000 2.526 11 Y HA -0.049 4.501 4.550 0.001 0.000 0.330 11 Y C 0.190 176.083 175.900 -0.012 0.000 1.156 11 Y CA 0.227 58.263 58.100 -0.106 0.000 1.419 11 Y CB 0.831 39.120 38.460 -0.286 0.000 1.250 11 Y HN 0.403 nan 8.280 nan 0.000 0.540 12 T N 7.127 121.478 114.554 -0.338 0.000 3.151 12 T HA 0.187 4.538 4.350 0.001 0.000 0.332 12 T C 1.058 175.316 174.700 -0.737 0.000 1.245 12 T CA 0.030 61.905 62.100 -0.375 0.000 1.019 12 T CB 0.260 69.050 68.868 -0.131 0.000 1.109 12 T HN 1.034 nan 8.240 nan 0.000 0.621 13 G N 2.497 110.842 108.800 -0.757 0.000 2.509 13 G HA2 -0.139 3.821 3.960 0.001 0.000 0.180 13 G HA3 -0.139 3.821 3.960 0.001 0.000 0.180 13 G C 0.377 175.232 174.900 -0.076 0.000 1.446 13 G CA 0.528 45.347 45.100 -0.469 0.000 0.888 13 G HN 0.820 nan 8.290 nan 0.000 0.536 14 K N -0.359 120.057 120.400 0.026 0.000 5.946 14 K HA -0.115 4.206 4.320 0.001 0.000 0.541 14 K C -2.837 173.662 176.600 -0.167 0.000 1.298 14 K CA 0.428 56.677 56.287 -0.064 0.000 1.487 14 K CB -1.448 31.021 32.500 -0.051 0.000 1.783 14 K HN 0.248 nan 8.250 nan 0.000 0.380 15 P HA 0.061 nan 4.420 nan 0.000 0.271 15 P C -0.285 176.856 177.300 -0.264 0.000 1.216 15 P CA -0.251 62.459 63.100 -0.650 0.000 0.776 15 P CB 0.470 31.692 31.700 -0.797 0.000 0.881 16 N N 5.018 123.619 118.700 -0.165 0.000 2.394 16 N HA -0.050 4.690 4.740 0.001 0.000 0.277 16 N C -1.498 173.958 175.510 -0.090 0.000 1.346 16 N CA -1.019 51.980 53.050 -0.085 0.000 0.910 16 N CB -0.252 38.207 38.487 -0.046 0.000 1.201 16 N HN 0.199 nan 8.380 nan 0.000 0.488 17 P HA -0.231 nan 4.420 nan 0.000 0.217 17 P C 1.246 178.514 177.300 -0.053 0.000 1.148 17 P CA 1.428 64.489 63.100 -0.066 0.000 0.834 17 P CB 0.078 31.750 31.700 -0.047 0.000 0.783 18 S N -2.362 113.313 115.700 -0.042 0.000 2.406 18 S HA -0.031 4.440 4.470 0.001 0.000 0.228 18 S C 0.895 175.473 174.600 -0.037 0.000 1.020 18 S CA 0.928 59.109 58.200 -0.032 0.000 0.965 18 S CB -1.090 62.098 63.200 -0.021 0.000 0.798 18 S HN 0.110 nan 8.310 nan 0.000 0.488 19 T N -0.033 114.492 114.554 -0.049 0.000 2.940 19 T HA 0.649 5.000 4.350 0.001 0.000 0.288 19 T C 1.200 175.851 174.700 -0.081 0.000 1.033 19 T CA -0.357 61.710 62.100 -0.054 0.000 1.033 19 T CB 1.442 70.281 68.868 -0.049 0.000 1.079 19 T HN 0.180 nan 8.240 nan 0.000 0.496 20 G N 0.684 109.438 108.800 -0.076 0.000 2.586 20 G HA2 -0.053 3.908 3.960 0.001 0.000 0.215 20 G HA3 -0.053 3.908 3.960 0.001 0.000 0.215 20 G C 0.404 175.215 174.900 -0.148 0.000 1.128 20 G CA 0.492 45.534 45.100 -0.097 0.000 0.774 20 G HN 0.543 nan 8.290 nan 0.000 0.543 21 K N -0.699 119.621 120.400 -0.133 0.000 2.087 21 K HA 0.465 4.786 4.320 0.001 0.000 0.255 21 K C -0.976 175.524 176.600 -0.168 0.000 0.988 21 K CA -0.716 55.496 56.287 -0.124 0.000 0.915 21 K CB 1.089 33.538 32.500 -0.086 0.000 1.043 21 K HN 0.135 nan 8.250 nan 0.000 0.457 22 Y N 0.346 120.611 120.300 -0.058 0.000 2.307 22 Y HA 0.134 4.684 4.550 0.001 0.000 0.324 22 Y C 0.616 176.494 175.900 -0.036 0.000 1.238 22 Y CA -0.354 57.742 58.100 -0.008 0.000 1.280 22 Y CB 1.322 39.806 38.460 0.040 0.000 1.248 22 Y HN 0.487 nan 8.280 nan 0.000 0.508 23 T N 0.588 115.260 114.554 0.196 0.000 2.767 23 T HA 0.653 5.004 4.350 0.001 0.000 0.284 23 T C -0.777 174.017 174.700 0.156 0.000 0.973 23 T CA -0.784 61.390 62.100 0.124 0.000 0.996 23 T CB 0.930 69.865 68.868 0.111 0.000 0.927 23 T HN 0.327 nan 8.240 nan 0.000 0.456 24 V N 2.651 122.655 119.914 0.150 0.000 2.577 24 V HA 0.385 4.506 4.120 0.001 0.000 0.303 24 V C 0.131 176.441 176.094 0.360 0.000 1.042 24 V CA -0.958 61.486 62.300 0.240 0.000 0.872 24 V CB 2.156 34.157 31.823 0.296 0.000 0.998 24 V HN 1.076 nan 8.190 nan 0.000 0.423 25 S N 3.597 119.434 115.700 0.228 0.000 2.564 25 S HA 0.357 4.828 4.470 0.001 0.000 0.278 25 S C 0.326 175.040 174.600 0.190 0.000 1.333 25 S CA -0.086 58.230 58.200 0.194 0.000 1.048 25 S CB 0.933 64.178 63.200 0.076 0.000 0.900 25 S HN 0.653 nan 8.310 nan 0.000 0.505 26 F N 2.279 122.255 119.950 0.044 0.000 2.293 26 F HA 0.410 4.937 4.527 0.000 0.000 0.272 26 F C 0.541 176.278 175.800 -0.105 0.000 1.053 26 F CA -0.016 57.920 58.000 -0.105 0.000 1.152 26 F CB 0.057 38.920 39.000 -0.230 0.000 1.119 26 F HN 0.544 nan 8.300 nan 0.000 0.564 27 I N 1.546 122.206 120.570 0.149 0.000 6.907 27 I HA -0.280 3.891 4.170 0.001 0.000 0.126 27 I C 0.769 176.957 176.117 0.119 0.000 1.831 27 I CA 0.249 61.589 61.300 0.065 0.000 2.040 27 I CB -1.171 36.803 38.000 -0.044 0.000 3.562 27 I HN 0.407 nan 8.210 nan 0.000 0.170 28 E N 2.742 123.111 120.200 0.282 0.000 2.171 28 E HA -0.057 4.294 4.350 0.001 0.000 0.197 28 E C 1.543 178.203 176.600 0.101 0.000 0.997 28 E CA 1.124 57.682 56.400 0.263 0.000 0.810 28 E CB 0.033 29.788 29.700 0.093 0.000 0.738 28 E HN 0.925 nan 8.360 nan 0.000 0.467 29 G N 1.890 110.721 108.800 0.053 0.000 2.782 29 G HA2 -0.223 3.738 3.960 0.001 0.000 0.228 29 G HA3 -0.223 3.738 3.960 0.001 0.000 0.228 29 G C -0.847 174.067 174.900 0.023 0.000 1.372 29 G CA -0.093 45.019 45.100 0.021 0.000 0.862 29 G HN 0.278 nan 8.290 nan 0.000 0.547 30 D N -0.499 119.911 120.400 0.016 0.000 2.506 30 D HA 0.808 5.449 4.640 0.001 0.000 0.254 30 D C 1.200 177.509 176.300 0.015 0.000 1.089 30 D CA 0.798 54.807 54.000 0.014 0.000 1.050 30 D CB 0.797 41.604 40.800 0.012 0.000 1.221 30 D HN 2.049 nan 8.370 nan 0.000 0.589 31 G N 0.318 109.124 108.800 0.010 0.000 2.514 31 G HA2 -0.296 3.664 3.960 0.001 0.000 0.265 31 G HA3 -0.296 3.664 3.960 0.001 0.000 0.265 31 G C 0.856 175.759 174.900 0.005 0.000 1.150 31 G CA 0.230 45.334 45.100 0.007 0.000 0.959 31 G HN 1.182 nan 8.290 nan 0.000 0.556 32 I N 0.655 121.228 120.570 0.005 0.000 3.334 32 I HA 0.365 4.535 4.170 0.001 0.000 0.282 32 I C 2.192 178.319 176.117 0.016 0.000 1.313 32 I CA 1.409 62.706 61.300 -0.004 0.000 1.396 32 I CB -0.798 37.183 38.000 -0.031 0.000 1.054 32 I HN 0.717 nan 8.210 nan 0.000 0.495 33 G N 2.671 111.489 108.800 0.031 0.000 2.514 33 G HA2 -0.176 3.785 3.960 0.001 0.000 0.217 33 G HA3 -0.176 3.785 3.960 0.001 0.000 0.217 33 G C -0.428 174.492 174.900 0.034 0.000 1.198 33 G CA 1.205 46.331 45.100 0.043 0.000 0.780 33 G HN 0.377 nan 8.290 nan 0.000 0.565 34 P HA -0.141 nan 4.420 nan 0.000 0.214 34 P C 1.815 179.096 177.300 -0.033 0.000 1.169 34 P CA 1.997 65.085 63.100 -0.020 0.000 0.908 34 P CB -0.218 31.469 31.700 -0.021 0.000 0.791 35 E N -0.560 119.628 120.200 -0.020 0.000 2.047 35 E HA -0.149 4.201 4.350 0.001 0.000 0.191 35 E C 2.228 178.821 176.600 -0.012 0.000 0.987 35 E CA 0.867 57.255 56.400 -0.020 0.000 0.799 35 E CB -1.208 28.482 29.700 -0.017 0.000 0.752 35 E HN 0.194 nan 8.360 nan 0.000 0.449 36 I N 1.319 121.890 120.570 0.002 0.000 2.454 36 I HA -0.237 3.933 4.170 0.001 0.000 0.254 36 I C 1.844 177.980 176.117 0.033 0.000 1.156 36 I CA 0.810 62.122 61.300 0.020 0.000 1.433 36 I CB 0.080 38.104 38.000 0.040 0.000 1.082 36 I HN 0.074 nan 8.210 nan 0.000 0.432 37 S N 0.927 116.641 115.700 0.022 0.000 2.325 37 S HA -0.189 4.282 4.470 0.001 0.000 0.214 37 S C 1.800 176.289 174.600 -0.186 0.000 1.031 37 S CA 1.625 59.835 58.200 0.016 0.000 0.972 37 S CB -0.145 63.054 63.200 -0.001 0.000 0.908 37 S HN 0.476 nan 8.310 nan 0.000 0.453 38 K N 1.461 121.739 120.400 -0.204 0.000 2.280 38 K HA 0.031 4.351 4.320 0.001 0.000 0.202 38 K C 2.006 178.559 176.600 -0.077 0.000 1.047 38 K CA 1.495 57.665 56.287 -0.195 0.000 0.942 38 K CB -0.351 32.066 32.500 -0.139 0.000 0.739 38 K HN 0.196 nan 8.250 nan 0.000 0.457 39 S N 0.299 115.982 115.700 -0.028 0.000 2.370 39 S HA -0.121 4.349 4.470 0.001 0.000 0.226 39 S C 1.825 176.462 174.600 0.062 0.000 1.033 39 S CA 1.470 59.692 58.200 0.038 0.000 1.011 39 S CB -0.315 62.923 63.200 0.064 0.000 0.852 39 S HN 0.272 nan 8.310 nan 0.000 0.457 40 V N 1.476 121.402 119.914 0.020 0.000 2.379 40 V HA -0.054 4.067 4.120 0.001 0.000 0.245 40 V C 2.492 178.617 176.094 0.050 0.000 1.044 40 V CA 1.765 64.080 62.300 0.024 0.000 1.036 40 V CB -0.677 31.100 31.823 -0.077 0.000 0.664 40 V HN 0.426 nan 8.190 nan 0.000 0.453 41 K N 0.306 120.663 120.400 -0.071 0.000 2.074 41 K HA -0.205 4.116 4.320 0.001 0.000 0.209 41 K C 2.269 179.021 176.600 0.252 0.000 1.048 41 K CA 1.592 57.941 56.287 0.103 0.000 0.926 41 K CB -0.215 32.206 32.500 -0.132 0.000 0.713 41 K HN 0.422 nan 8.250 nan 0.000 0.444 42 K N 0.661 121.148 120.400 0.144 0.000 2.002 42 K HA -0.097 4.224 4.320 0.001 0.000 0.209 42 K C 2.171 178.884 176.600 0.189 0.000 1.048 42 K CA 1.350 57.723 56.287 0.143 0.000 0.930 42 K CB -0.278 32.274 32.500 0.087 0.000 0.714 42 K HN 0.137 nan 8.250 nan 0.000 0.438 43 I N 0.450 121.146 120.570 0.210 0.000 2.264 43 I HA -0.280 3.890 4.170 0.001 0.000 0.248 43 I C 2.223 178.531 176.117 0.319 0.000 1.111 43 I CA 1.229 62.667 61.300 0.230 0.000 1.382 43 I CB -0.287 37.859 38.000 0.242 0.000 1.060 43 I HN 0.013 nan 8.210 nan 0.000 0.418 44 F N 0.913 120.966 119.950 0.173 0.000 2.113 44 F HA -0.223 4.305 4.527 0.001 0.000 0.297 44 F C 3.002 178.880 175.800 0.129 0.000 1.103 44 F CA 1.595 59.711 58.000 0.193 0.000 1.248 44 F CB -0.924 38.292 39.000 0.360 0.000 0.999 44 F HN 0.073 nan 8.300 nan 0.000 0.475 45 S N 0.360 116.245 115.700 0.309 0.000 2.359 45 S HA -0.294 4.177 4.470 0.001 0.000 0.222 45 S C 2.377 177.038 174.600 0.103 0.000 1.038 45 S CA 1.792 60.092 58.200 0.166 0.000 1.051 45 S CB -0.905 62.385 63.200 0.150 0.000 0.944 45 S HN 0.312 nan 8.310 nan 0.000 0.433 46 A N 1.614 124.496 122.820 0.103 0.000 1.917 46 A HA 0.134 4.454 4.320 0.001 0.000 0.219 46 A C 2.421 180.035 177.584 0.049 0.000 1.182 46 A CA 2.111 54.188 52.037 0.066 0.000 0.633 46 A CB -1.437 17.600 19.000 0.061 0.000 0.819 46 A HN 1.146 nan 8.150 nan 0.000 0.448 47 A N -1.252 121.598 122.820 0.050 0.000 2.238 47 A HA 0.224 4.544 4.320 0.001 0.000 0.208 47 A C 0.639 178.278 177.584 0.092 0.000 1.177 47 A CA 0.589 52.653 52.037 0.044 0.000 0.804 47 A CB -0.416 18.598 19.000 0.024 0.000 0.823 47 A HN 0.591 nan 8.150 nan 0.000 0.482 48 N N -1.092 117.646 118.700 0.062 0.000 2.758 48 N HA -0.128 4.613 4.740 0.001 0.000 0.248 48 N C -0.018 175.503 175.510 0.018 0.000 1.076 48 N CA 1.024 54.111 53.050 0.062 0.000 0.696 48 N CB -2.515 36.024 38.487 0.087 0.000 0.979 48 N HN 0.844 nan 8.380 nan 0.000 0.550 49 V N -2.250 117.582 119.914 -0.137 0.000 2.521 49 V HA 0.334 4.455 4.120 0.001 0.000 0.286 49 V C -1.375 174.571 176.094 -0.247 0.000 1.034 49 V CA -1.296 60.753 62.300 -0.419 0.000 1.045 49 V CB 0.813 32.330 31.823 -0.510 0.000 0.974 49 V HN -0.062 nan 8.190 nan 0.000 0.480 50 P HA 0.289 nan 4.420 nan 0.000 0.271 50 P C -0.404 176.883 177.300 -0.022 0.000 1.601 50 P CA 0.778 63.839 63.100 -0.065 0.000 0.856 50 P CB -0.521 31.217 31.700 0.064 0.000 1.820 51 I N 0.867 121.346 120.570 -0.151 0.000 2.512 51 I HA 0.210 4.381 4.170 0.001 0.000 0.287 51 I C 0.240 176.070 176.117 -0.478 0.000 1.069 51 I CA -0.874 60.257 61.300 -0.283 0.000 1.056 51 I CB 2.587 40.346 38.000 -0.403 0.000 1.229 51 I HN 0.008 nan 8.210 nan 0.000 0.429 52 E N 5.360 125.334 120.200 -0.378 0.000 2.191 52 E HA 0.367 4.718 4.350 0.001 0.000 0.274 52 E C -1.824 174.605 176.600 -0.284 0.000 0.948 52 E CA -0.799 55.406 56.400 -0.324 0.000 0.802 52 E CB 1.516 31.150 29.700 -0.110 0.000 1.137 52 E HN 0.412 nan 8.360 nan 0.000 0.397 53 W N 1.877 123.221 121.300 0.075 0.000 2.331 53 W HA 0.219 4.879 4.660 -0.001 0.000 0.306 53 W C 0.306 176.865 176.519 0.066 0.000 1.162 53 W CA -0.665 56.729 57.345 0.082 0.000 1.232 53 W CB 1.192 30.664 29.460 0.021 0.000 1.235 53 W HN 0.612 nan 8.180 nan 0.000 0.479 54 E N 3.201 123.615 120.200 0.357 0.000 2.731 54 E HA 0.132 4.483 4.350 0.001 0.000 0.220 54 E C 0.064 176.791 176.600 0.212 0.000 1.087 54 E CA -0.327 56.206 56.400 0.221 0.000 1.020 54 E CB 0.196 29.995 29.700 0.164 0.000 1.339 54 E HN 0.381 nan 8.360 nan 0.000 0.444 55 S N 1.704 117.520 115.700 0.193 0.000 2.549 55 S HA 0.168 4.639 4.470 0.001 0.000 0.286 55 S C 0.297 174.969 174.600 0.119 0.000 1.314 55 S CA -0.511 57.789 58.200 0.166 0.000 1.062 55 S CB 0.106 63.355 63.200 0.081 0.000 0.865 55 S HN 0.506 nan 8.310 nan 0.000 0.498 56 C N 1.353 120.721 119.300 0.114 0.000 3.080 56 C HA 0.830 5.291 4.460 0.001 0.000 0.307 56 C C -0.875 174.159 174.990 0.073 0.000 1.311 56 C CA -1.028 58.042 59.018 0.086 0.000 1.533 56 C CB 0.888 28.681 27.740 0.088 0.000 1.970 56 C HN 0.878 nan 8.230 nan 0.000 0.467 57 D N 0.323 120.760 120.400 0.063 0.000 2.344 57 D HA 0.515 5.156 4.640 0.001 0.000 0.239 57 D C 0.629 176.960 176.300 0.053 0.000 1.064 57 D CA -0.615 53.417 54.000 0.053 0.000 0.829 57 D CB 1.725 42.552 40.800 0.045 0.000 1.129 57 D HN 0.685 nan 8.370 nan 0.000 0.506 58 V N 1.095 121.037 119.914 0.047 0.000 3.514 58 V HA 0.263 4.383 4.120 0.001 0.000 0.301 58 V C 0.759 176.869 176.094 0.027 0.000 1.346 58 V CA -0.575 61.752 62.300 0.044 0.000 1.156 58 V CB -0.670 31.181 31.823 0.047 0.000 1.029 58 V HN 0.408 nan 8.190 nan 0.000 0.428 59 S N 3.608 119.327 115.700 0.033 0.000 2.673 59 S HA 0.186 4.657 4.470 0.001 0.000 0.308 59 S C -2.046 172.576 174.600 0.037 0.000 1.246 59 S CA 0.021 58.244 58.200 0.039 0.000 1.077 59 S CB 0.274 63.502 63.200 0.047 0.000 0.814 59 S HN 0.477 nan 8.310 nan 0.000 0.503 60 P HA 0.300 nan 4.420 nan 0.000 0.280 60 P C -0.095 177.227 177.300 0.036 0.000 1.244 60 P CA -0.397 62.677 63.100 -0.042 0.000 0.784 60 P CB 0.444 32.052 31.700 -0.155 0.000 0.913 61 I N 1.310 121.865 120.570 -0.024 0.000 3.468 61 I HA 0.278 4.449 4.170 0.001 0.000 0.276 61 I C 0.412 176.524 176.117 -0.009 0.000 1.182 61 I CA -0.275 61.075 61.300 0.084 0.000 0.881 61 I CB 0.236 38.255 38.000 0.032 0.000 1.609 61 I HN 0.225 nan 8.210 nan 0.000 0.780 62 F N 0.894 120.837 119.950 -0.011 0.000 2.541 62 F HA 0.258 4.786 4.527 0.001 0.000 0.368 62 F C -0.329 175.463 175.800 -0.012 0.000 1.530 62 F CA -0.445 57.548 58.000 -0.013 0.000 1.102 62 F CB 0.925 39.918 39.000 -0.011 0.000 1.382 62 F HN -0.052 nan 8.300 nan 0.000 0.541 63 V N 2.143 122.095 119.914 0.063 0.000 2.452 63 V HA -0.083 4.037 4.120 0.001 0.000 0.286 63 V C 0.386 176.500 176.094 0.032 0.000 0.995 63 V CA 0.750 63.073 62.300 0.037 0.000 1.116 63 V CB -0.702 31.121 31.823 -0.000 0.000 0.954 63 V HN 0.835 nan 8.190 nan 0.000 0.473 64 N N 3.987 122.716 118.700 0.049 0.000 2.816 64 N HA -0.198 4.543 4.740 0.001 0.000 0.247 64 N C 1.142 176.686 175.510 0.057 0.000 1.100 64 N CA 0.496 53.569 53.050 0.039 0.000 0.687 64 N CB -1.237 37.259 38.487 0.015 0.000 1.003 64 N HN 1.158 nan 8.380 nan 0.000 0.554 65 G N -0.450 108.415 108.800 0.109 0.000 2.494 65 G HA2 -0.385 3.576 3.960 0.001 0.000 0.252 65 G HA3 -0.385 3.576 3.960 0.001 0.000 0.252 65 G C 0.225 175.226 174.900 0.167 0.000 1.025 65 G CA 0.753 45.946 45.100 0.155 0.000 0.638 65 G HN 0.581 nan 8.290 nan 0.000 0.544 66 L N 3.156 124.412 121.223 0.055 0.000 2.313 66 L HA 0.563 4.903 4.340 0.001 0.000 0.282 66 L C 1.036 177.808 176.870 -0.164 0.000 1.092 66 L CA 0.823 55.644 54.840 -0.031 0.000 0.831 66 L CB 0.214 42.249 42.059 -0.040 0.000 1.159 66 L HN 0.511 nan 8.230 nan 0.000 0.442 67 T N 2.711 117.059 114.554 -0.343 0.000 2.829 67 T HA 0.197 4.547 4.350 0.001 0.000 0.293 67 T C 0.340 174.798 174.700 -0.402 0.000 0.970 67 T CA -0.211 61.463 62.100 -0.710 0.000 1.168 67 T CB -0.075 68.289 68.868 -0.840 0.000 0.911 67 T HN 0.779 nan 8.240 nan 0.000 0.535 68 T N 4.280 118.620 114.554 -0.358 0.000 2.949 68 T HA 0.612 4.962 4.350 0.001 0.000 0.287 68 T C -0.175 174.411 174.700 -0.191 0.000 1.034 68 T CA -0.743 61.227 62.100 -0.217 0.000 1.018 68 T CB 1.231 70.015 68.868 -0.140 0.000 1.135 68 T HN 0.859 nan 8.240 nan 0.000 0.532 69 I N 1.632 122.111 120.570 -0.150 0.000 2.377 69 I HA 0.526 4.696 4.170 0.001 0.000 0.293 69 I C -2.729 173.356 176.117 -0.053 0.000 0.987 69 I CA -2.473 58.768 61.300 -0.098 0.000 1.185 69 I CB 1.110 39.050 38.000 -0.099 0.000 1.341 69 I HN 0.295 nan 8.210 nan 0.000 0.455 70 P HA 0.001 nan 4.420 nan 0.000 0.264 70 P C -0.223 177.093 177.300 0.027 0.000 1.173 70 P CA 0.374 63.483 63.100 0.014 0.000 0.761 70 P CB 0.503 32.222 31.700 0.033 0.000 0.794 71 D N 4.003 124.419 120.400 0.026 0.000 2.104 71 D HA -0.129 4.511 4.640 0.001 0.000 0.194 71 D C -0.625 175.710 176.300 0.058 0.000 0.994 71 D CA 1.769 55.792 54.000 0.037 0.000 0.830 71 D CB -1.629 39.189 40.800 0.030 0.000 0.959 71 D HN 0.375 nan 8.370 nan 0.000 0.452 72 P HA -0.233 nan 4.420 nan 0.000 0.218 72 P C 1.076 178.427 177.300 0.084 0.000 1.165 72 P CA 2.503 65.641 63.100 0.063 0.000 0.922 72 P CB -0.123 31.610 31.700 0.056 0.000 0.794 73 A N -1.330 121.547 122.820 0.094 0.000 1.968 73 A HA -0.094 4.227 4.320 0.001 0.000 0.217 73 A C 2.324 180.030 177.584 0.204 0.000 1.169 73 A CA 1.444 53.558 52.037 0.128 0.000 0.638 73 A CB -1.494 17.581 19.000 0.125 0.000 0.812 73 A HN 0.032 nan 8.150 nan 0.000 0.446 74 V N 0.474 120.508 119.914 0.200 0.000 2.237 74 V HA -0.283 3.838 4.120 0.001 0.000 0.245 74 V C 2.752 178.987 176.094 0.235 0.000 1.046 74 V CA 2.066 64.529 62.300 0.273 0.000 1.007 74 V CB -0.885 31.001 31.823 0.105 0.000 0.638 74 V HN 0.582 nan 8.190 nan 0.000 0.445 75 Q N 0.072 119.957 119.800 0.142 0.000 2.077 75 Q HA -0.233 4.108 4.340 0.001 0.000 0.206 75 Q C 2.524 178.592 176.000 0.113 0.000 0.989 75 Q CA 2.209 58.081 55.803 0.114 0.000 0.853 75 Q CB -1.070 27.718 28.738 0.082 0.000 0.907 75 Q HN 0.639 nan 8.270 nan 0.000 0.418 76 S N 0.530 116.294 115.700 0.108 0.000 2.353 76 S HA -0.129 4.342 4.470 0.001 0.000 0.222 76 S C 2.028 176.674 174.600 0.077 0.000 1.035 76 S CA 1.080 59.335 58.200 0.093 0.000 1.025 76 S CB -0.196 63.059 63.200 0.092 0.000 0.902 76 S HN 0.365 nan 8.310 nan 0.000 0.440 77 I N 1.001 121.604 120.570 0.055 0.000 2.439 77 I HA -0.094 4.076 4.170 0.001 0.000 0.251 77 I C 2.391 178.478 176.117 -0.050 0.000 1.139 77 I CA 1.367 62.614 61.300 -0.090 0.000 1.438 77 I CB -0.643 37.116 38.000 -0.401 0.000 1.085 77 I HN 0.387 nan 8.210 nan 0.000 0.427 78 T N 0.371 114.987 114.554 0.103 0.000 2.904 78 T HA -0.150 4.201 4.350 0.001 0.000 0.267 78 T C 1.795 176.561 174.700 0.110 0.000 1.059 78 T CA 0.883 63.070 62.100 0.145 0.000 1.137 78 T CB -0.059 68.931 68.868 0.203 0.000 0.879 78 T HN 0.291 nan 8.240 nan 0.000 0.467 79 K N 1.825 122.285 120.400 0.100 0.000 1.969 79 K HA -0.070 4.250 4.320 0.001 0.000 0.220 79 K C 0.252 176.917 176.600 0.110 0.000 1.040 79 K CA 0.976 57.319 56.287 0.094 0.000 0.981 79 K CB -0.293 32.258 32.500 0.085 0.000 0.746 79 K HN 0.256 nan 8.250 nan 0.000 0.444 80 N N 2.730 121.501 118.700 0.118 0.000 2.440 80 N HA -0.064 4.677 4.740 0.001 0.000 0.265 80 N C 0.379 175.993 175.510 0.173 0.000 1.239 80 N CA 0.338 53.488 53.050 0.167 0.000 0.909 80 N CB 0.518 39.099 38.487 0.156 0.000 1.066 80 N HN 0.299 nan 8.380 nan 0.000 0.474 81 L N 1.385 122.778 121.223 0.284 0.000 2.713 81 L HA 0.102 4.443 4.340 0.001 0.000 0.245 81 L C -0.037 176.962 176.870 0.215 0.000 1.169 81 L CA 0.078 55.079 54.840 0.268 0.000 0.962 81 L CB -0.175 42.098 42.059 0.356 0.000 1.161 81 L HN 0.262 nan 8.230 nan 0.000 0.427 82 V N -0.771 119.218 119.914 0.124 0.000 3.000 82 V HA 0.756 4.877 4.120 0.001 0.000 0.300 82 V C -0.846 175.266 176.094 0.029 0.000 1.251 82 V CA -0.669 61.670 62.300 0.065 0.000 0.972 82 V CB 2.208 34.019 31.823 -0.020 0.000 1.065 82 V HN 0.105 nan 8.190 nan 0.000 0.431 83 A N 3.411 126.237 122.820 0.010 0.000 2.556 83 A HA 0.968 5.289 4.320 0.001 0.000 0.294 83 A C -1.827 175.730 177.584 -0.044 0.000 1.091 83 A CA -0.573 51.442 52.037 -0.037 0.000 0.704 83 A CB 1.954 20.871 19.000 -0.139 0.000 1.300 83 A HN 1.237 nan 8.150 nan 0.000 0.406 84 L N 1.643 122.740 121.223 -0.210 0.000 2.454 84 L HA 0.502 4.843 4.340 0.001 0.000 0.258 84 L C -0.151 176.359 176.870 -0.600 0.000 1.025 84 L CA -0.222 54.398 54.840 -0.367 0.000 0.901 84 L CB 0.710 42.451 42.059 -0.531 0.000 1.210 84 L HN 0.707 nan 8.230 nan 0.000 0.457 85 K N 2.669 122.853 120.400 -0.362 0.000 2.143 85 K HA 0.842 5.163 4.320 0.001 0.000 0.272 85 K C 0.224 176.658 176.600 -0.276 0.000 1.001 85 K CA -0.448 55.649 56.287 -0.315 0.000 0.915 85 K CB 1.600 33.990 32.500 -0.183 0.000 1.047 85 K HN 0.460 nan 8.250 nan 0.000 0.458 86 G N 1.921 110.592 108.800 -0.215 0.000 2.509 86 G HA2 0.419 4.380 3.960 0.001 0.000 0.269 86 G HA3 0.419 4.380 3.960 0.001 0.000 0.269 86 G C -2.525 172.310 174.900 -0.108 0.000 1.416 86 G CA -1.486 43.533 45.100 -0.135 0.000 1.052 86 G HN 0.539 nan 8.290 nan 0.000 0.542 87 P HA 0.466 nan 4.420 nan 0.000 0.282 87 P C -1.049 176.239 177.300 -0.020 0.000 1.249 87 P CA -0.364 62.705 63.100 -0.051 0.000 0.806 87 P CB 1.319 33.031 31.700 0.021 0.000 0.984 88 L N 0.054 121.263 121.223 -0.023 0.000 2.350 88 L HA 0.907 5.247 4.340 0.001 0.000 0.260 88 L C 0.361 177.228 176.870 -0.004 0.000 1.015 88 L CA -1.524 53.311 54.840 -0.009 0.000 0.821 88 L CB 0.108 42.161 42.059 -0.010 0.000 1.370 88 L HN 0.317 nan 8.230 nan 0.000 0.416 89 A N 0.090 122.912 122.820 0.003 0.000 2.398 89 A HA 0.800 5.120 4.320 0.001 0.000 0.264 89 A C 0.317 177.903 177.584 0.004 0.000 1.564 89 A CA 0.303 52.343 52.037 0.005 0.000 0.828 89 A CB -0.216 18.790 19.000 0.009 0.000 1.444 89 A HN 0.838 nan 8.150 nan 0.000 0.565 98 S N 3.224 118.896 115.700 -0.046 0.000 4.002 98 S HA -0.192 4.279 4.470 0.001 0.000 0.478 98 S C 1.316 175.881 174.600 -0.059 0.000 1.092 98 S CA 0.717 58.889 58.200 -0.047 0.000 0.838 98 S CB 0.119 63.289 63.200 -0.050 0.000 0.749 98 S HN 0.584 nan 8.310 nan 0.000 0.453 99 L N 5.711 126.904 121.223 -0.050 0.000 2.017 99 L HA -0.050 4.290 4.340 0.001 0.000 0.208 99 L C 1.928 178.768 176.870 -0.050 0.000 1.073 99 L CA 2.295 57.101 54.840 -0.056 0.000 0.745 99 L CB -0.888 41.151 42.059 -0.034 0.000 0.894 99 L HN 0.779 nan 8.230 nan 0.000 0.432 100 N N -0.711 117.963 118.700 -0.043 0.000 2.309 100 N HA -0.144 4.597 4.740 0.001 0.000 0.182 100 N C 1.725 177.211 175.510 -0.040 0.000 1.018 100 N CA 1.075 54.101 53.050 -0.041 0.000 0.876 100 N CB -0.357 38.103 38.487 -0.045 0.000 0.972 100 N HN 0.343 nan 8.380 nan 0.000 0.434 101 L N 0.872 122.068 121.223 -0.045 0.000 2.049 101 L HA -0.044 4.296 4.340 0.001 0.000 0.203 101 L C 1.332 178.170 176.870 -0.054 0.000 1.074 101 L CA 1.694 56.509 54.840 -0.042 0.000 0.749 101 L CB -1.361 40.672 42.059 -0.043 0.000 0.907 101 L HN 0.247 nan 8.230 nan 0.000 0.439 102 T N -1.566 112.942 114.554 -0.076 0.000 3.098 102 T HA -0.115 4.235 4.350 0.001 0.000 0.266 102 T C 1.825 176.456 174.700 -0.115 0.000 1.145 102 T CA 0.414 62.450 62.100 -0.107 0.000 1.092 102 T CB -0.247 68.537 68.868 -0.140 0.000 0.908 102 T HN 0.145 nan 8.240 nan 0.000 0.526 103 L N 0.985 122.170 121.223 -0.063 0.000 2.131 103 L HA 0.277 4.617 4.340 0.001 0.000 0.206 103 L C 2.622 179.518 176.870 0.044 0.000 1.087 103 L CA 1.273 56.113 54.840 -0.000 0.000 0.767 103 L CB -0.492 41.593 42.059 0.044 0.000 0.917 103 L HN 0.137 nan 8.230 nan 0.000 0.441 104 R N -0.913 119.590 120.500 0.006 0.000 2.093 104 R HA -0.078 4.262 4.340 0.001 0.000 0.224 104 R C 2.144 178.449 176.300 0.009 0.000 1.101 104 R CA 0.892 57.002 56.100 0.017 0.000 0.979 104 R CB -0.167 30.127 30.300 -0.011 0.000 0.877 104 R HN 0.260 nan 8.270 nan 0.000 0.441 105 K N 0.175 120.553 120.400 -0.036 0.000 2.097 105 K HA -0.076 4.244 4.320 0.001 0.000 0.205 105 K C 1.984 178.529 176.600 -0.093 0.000 1.050 105 K CA 1.740 58.000 56.287 -0.045 0.000 0.938 105 K CB 0.033 32.500 32.500 -0.055 0.000 0.718 105 K HN 0.270 nan 8.250 nan 0.000 0.442 106 T N -2.473 111.954 114.554 -0.212 0.000 3.113 106 T HA 0.038 4.389 4.350 0.001 0.000 0.256 106 T C 1.121 175.516 174.700 -0.507 0.000 1.131 106 T CA 0.397 62.260 62.100 -0.395 0.000 1.074 106 T CB -0.058 68.452 68.868 -0.596 0.000 0.944 106 T HN 0.075 nan 8.240 nan 0.000 0.516 107 F N 0.755 120.703 119.950 -0.003 0.000 2.729 107 F HA 0.472 5.000 4.527 0.002 0.000 0.315 107 F C 1.648 177.462 175.800 0.023 0.000 1.102 107 F CA -0.588 57.415 58.000 0.005 0.000 1.204 107 F CB 0.717 39.703 39.000 -0.023 0.000 1.052 107 F HN 0.277 nan 8.300 nan 0.000 0.551 108 G N 2.279 111.181 108.800 0.170 0.000 2.305 108 G HA2 -0.307 3.654 3.960 0.001 0.000 0.287 108 G HA3 -0.307 3.654 3.960 0.001 0.000 0.287 108 G C 0.027 175.030 174.900 0.171 0.000 1.036 108 G CA -0.122 45.089 45.100 0.186 0.000 0.887 108 G HN 0.309 nan 8.290 nan 0.000 0.505 109 L N -0.592 120.669 121.223 0.063 0.000 2.380 109 L HA 0.575 4.916 4.340 0.001 0.000 0.273 109 L C 1.411 178.244 176.870 -0.062 0.000 1.138 109 L CA -0.429 54.338 54.840 -0.121 0.000 0.832 109 L CB 0.416 42.386 42.059 -0.147 0.000 1.124 109 L HN 0.326 nan 8.230 nan 0.000 0.454 110 F N 0.189 120.051 119.950 -0.147 0.000 2.915 110 F HA 0.659 5.187 4.527 0.002 0.000 0.347 110 F C 0.169 175.863 175.800 -0.176 0.000 1.104 110 F CA -0.763 57.157 58.000 -0.132 0.000 1.126 110 F CB 0.140 39.075 39.000 -0.108 0.000 1.145 110 F HN 0.263 nan 8.300 nan 0.000 0.541 111 A N 1.274 123.810 122.820 -0.474 0.000 2.375 111 A HA 0.603 4.923 4.320 0.001 0.000 0.295 111 A C -1.530 175.797 177.584 -0.429 0.000 1.066 111 A CA -0.571 51.244 52.037 -0.369 0.000 0.722 111 A CB 0.630 19.331 19.000 -0.499 0.000 1.206 111 A HN 0.176 nan 8.150 nan 0.000 0.435 112 N N 1.401 119.931 118.700 -0.284 0.000 2.419 112 N HA 0.477 5.218 4.740 0.001 0.000 0.264 112 N C -0.849 174.500 175.510 -0.269 0.000 1.031 112 N CA 0.047 52.934 53.050 -0.272 0.000 0.951 112 N CB 1.191 39.565 38.487 -0.188 0.000 1.101 112 N HN 0.329 nan 8.380 nan 0.000 0.488 113 V N 4.791 124.524 119.914 -0.302 0.000 2.350 113 V HA 0.509 4.630 4.120 0.001 0.000 0.276 113 V C 0.164 176.153 176.094 -0.175 0.000 1.028 113 V CA -0.670 61.466 62.300 -0.273 0.000 0.860 113 V CB 0.878 32.494 31.823 -0.346 0.000 0.990 113 V HN 0.487 nan 8.190 nan 0.000 0.453 114 R N 5.405 125.824 120.500 -0.134 0.000 2.435 114 R HA 0.489 4.829 4.340 0.001 0.000 0.308 114 R C -3.016 173.259 176.300 -0.041 0.000 0.975 114 R CA -1.688 54.364 56.100 -0.079 0.000 0.867 114 R CB 2.739 32.992 30.300 -0.079 0.000 1.171 114 R HN 0.429 nan 8.270 nan 0.000 0.470 115 P HA 0.485 nan 4.420 nan 0.000 0.299 115 P C -1.424 175.893 177.300 0.028 0.000 1.323 115 P CA -0.819 62.301 63.100 0.034 0.000 0.896 115 P CB 1.998 33.744 31.700 0.077 0.000 1.081 116 A N 2.289 125.128 122.820 0.031 0.000 2.457 116 A HA 0.585 4.905 4.320 0.001 0.000 0.283 116 A C -0.634 176.979 177.584 0.049 0.000 1.166 116 A CA -0.557 51.499 52.037 0.032 0.000 0.740 116 A CB 0.672 19.677 19.000 0.008 0.000 1.181 116 A HN 0.439 nan 8.150 nan 0.000 0.446 117 K N 1.678 122.116 120.400 0.064 0.000 2.316 117 K HA 0.590 4.911 4.320 0.001 0.000 0.251 117 K C -0.198 176.455 176.600 0.089 0.000 0.934 117 K CA -0.475 55.857 56.287 0.074 0.000 0.802 117 K CB 1.603 34.148 32.500 0.076 0.000 1.171 117 K HN 0.626 nan 8.250 nan 0.000 0.426 118 S N 2.757 118.514 115.700 0.095 0.000 2.558 118 S HA 0.047 4.518 4.470 0.001 0.000 0.287 118 S C 0.164 174.838 174.600 0.123 0.000 1.321 118 S CA -0.187 58.082 58.200 0.115 0.000 1.048 118 S CB 0.172 63.431 63.200 0.100 0.000 0.844 118 S HN 0.335 nan 8.310 nan 0.000 0.512 119 I N 2.802 123.472 120.570 0.166 0.000 2.392 119 I HA 0.224 4.395 4.170 0.001 0.000 0.295 119 I C 0.652 176.867 176.117 0.164 0.000 0.985 119 I CA -0.697 60.702 61.300 0.165 0.000 1.221 119 I CB 1.206 39.317 38.000 0.186 0.000 1.366 119 I HN 0.552 nan 8.210 nan 0.000 0.467 120 E N 4.136 124.412 120.200 0.127 0.000 2.415 120 E HA 0.217 4.567 4.350 0.001 0.000 0.260 120 E C 0.996 177.676 176.600 0.132 0.000 1.016 120 E CA 0.534 56.999 56.400 0.109 0.000 0.924 120 E CB 0.583 30.333 29.700 0.084 0.000 0.961 120 E HN 0.895 nan 8.360 nan 0.000 0.459 121 G N 3.580 112.454 108.800 0.123 0.000 2.141 121 G HA2 -0.293 3.668 3.960 0.001 0.000 0.242 121 G HA3 -0.293 3.668 3.960 0.001 0.000 0.242 121 G C -0.239 174.788 174.900 0.211 0.000 0.982 121 G CA 0.084 45.262 45.100 0.131 0.000 0.662 121 G HN 0.423 nan 8.290 nan 0.000 0.527 122 F N 1.037 121.010 119.950 0.039 0.000 2.577 122 F HA 0.742 5.268 4.527 -0.002 0.000 0.344 122 F C -0.187 175.632 175.800 0.032 0.000 1.145 122 F CA -2.001 56.019 58.000 0.034 0.000 0.996 122 F CB 1.517 40.538 39.000 0.035 0.000 1.248 122 F HN -0.079 nan 8.300 nan 0.000 0.447 123 K N 4.116 124.245 120.400 -0.452 0.000 2.285 123 K HA 0.411 4.731 4.320 0.001 0.000 0.286 123 K C -0.036 176.236 176.600 -0.547 0.000 1.072 123 K CA -0.035 56.032 56.287 -0.366 0.000 0.913 123 K CB 0.574 32.952 32.500 -0.203 0.000 1.067 123 K HN 0.743 nan 8.250 nan 0.000 0.479 124 T N -0.699 113.646 114.554 -0.348 0.000 2.905 124 T HA 0.283 4.634 4.350 0.001 0.000 0.283 124 T C 0.985 175.612 174.700 -0.121 0.000 1.031 124 T CA -0.609 61.353 62.100 -0.229 0.000 1.002 124 T CB 1.205 70.021 68.868 -0.086 0.000 1.200 124 T HN 0.405 nan 8.240 nan 0.000 0.560 125 T N -0.351 114.141 114.554 -0.102 0.000 2.867 125 T HA 0.046 4.397 4.350 0.001 0.000 0.268 125 T C 0.012 174.508 174.700 -0.339 0.000 1.057 125 T CA 1.268 63.226 62.100 -0.237 0.000 1.136 125 T CB -0.588 68.079 68.868 -0.335 0.000 0.874 125 T HN 0.600 nan 8.240 nan 0.000 0.466 126 Y N 1.558 121.846 120.300 -0.020 0.000 2.334 126 Y HA 0.485 5.035 4.550 0.000 0.000 0.328 126 Y C 0.627 176.527 175.900 0.001 0.000 1.130 126 Y CA -1.085 57.014 58.100 -0.003 0.000 1.163 126 Y CB 0.967 39.433 38.460 0.010 0.000 1.207 126 Y HN 0.059 nan 8.280 nan 0.000 0.471 127 E N 0.723 121.011 120.200 0.146 0.000 2.299 127 E HA 0.313 4.663 4.350 0.001 0.000 0.265 127 E C -0.784 175.872 176.600 0.094 0.000 0.911 127 E CA -1.126 55.326 56.400 0.087 0.000 0.789 127 E CB 1.686 31.410 29.700 0.040 0.000 1.246 127 E HN 0.716 nan 8.360 nan 0.000 0.427 128 N N -0.669 118.076 118.700 0.076 0.000 2.725 128 N HA -0.198 4.543 4.740 0.001 0.000 0.249 128 N C -0.393 175.166 175.510 0.081 0.000 1.103 128 N CA 0.473 53.565 53.050 0.070 0.000 0.707 128 N CB -1.111 37.412 38.487 0.060 0.000 1.043 128 N HN 0.268 nan 8.380 nan 0.000 0.553 129 V N 0.288 120.256 119.914 0.090 0.000 2.408 129 V HA 0.346 4.466 4.120 0.001 0.000 0.267 129 V C -0.287 175.852 176.094 0.075 0.000 1.047 129 V CA -0.035 62.315 62.300 0.083 0.000 0.937 129 V CB 1.450 33.316 31.823 0.072 0.000 0.999 129 V HN 0.187 nan 8.190 nan 0.000 0.472 130 D N 6.362 126.808 120.400 0.076 0.000 2.421 130 D HA 0.432 5.073 4.640 0.001 0.000 0.254 130 D C -1.002 175.346 176.300 0.080 0.000 1.238 130 D CA -0.160 53.885 54.000 0.075 0.000 0.919 130 D CB 1.079 41.923 40.800 0.073 0.000 1.152 130 D HN 0.603 nan 8.370 nan 0.000 0.552 131 L N 2.217 123.479 121.223 0.065 0.000 2.362 131 L HA 0.692 5.032 4.340 0.001 0.000 0.271 131 L C -0.582 176.320 176.870 0.053 0.000 1.002 131 L CA -1.140 53.733 54.840 0.054 0.000 0.818 131 L CB 2.533 44.597 42.059 0.008 0.000 1.298 131 L HN 0.025 nan 8.230 nan 0.000 0.420 132 V N 3.674 123.622 119.914 0.058 0.000 2.638 132 V HA 0.538 4.658 4.120 0.001 0.000 0.306 132 V C -0.814 175.286 176.094 0.010 0.000 1.052 132 V CA -0.488 61.845 62.300 0.055 0.000 0.885 132 V CB 2.442 34.347 31.823 0.137 0.000 0.999 132 V HN 0.555 nan 8.190 nan 0.000 0.424 133 L N 5.628 126.829 121.223 -0.036 0.000 2.438 133 L HA 0.718 5.059 4.340 0.001 0.000 0.270 133 L C -1.661 175.154 176.870 -0.091 0.000 0.972 133 L CA -0.486 54.320 54.840 -0.056 0.000 0.831 133 L CB 1.869 43.889 42.059 -0.065 0.000 1.273 133 L HN 0.555 nan 8.230 nan 0.000 0.405 134 I N 4.804 125.330 120.570 -0.074 0.000 2.359 134 I HA 0.498 4.668 4.170 0.001 0.000 0.294 134 I C -0.128 175.961 176.117 -0.047 0.000 0.987 134 I CA -0.040 61.209 61.300 -0.086 0.000 1.225 134 I CB 1.575 39.551 38.000 -0.041 0.000 1.366 134 I HN 0.543 nan 8.210 nan 0.000 0.466 135 R N 5.153 125.605 120.500 -0.080 0.000 2.534 135 R HA 0.365 4.706 4.340 0.001 0.000 0.301 135 R C -0.628 175.637 176.300 -0.058 0.000 0.961 135 R CA -0.674 55.383 56.100 -0.072 0.000 0.871 135 R CB 1.322 31.555 30.300 -0.112 0.000 1.170 135 R HN 0.467 nan 8.270 nan 0.000 0.446 136 E N 2.865 123.050 120.200 -0.024 0.000 2.351 136 E HA -0.043 4.307 4.350 0.001 0.000 0.266 136 E C -0.754 175.801 176.600 -0.074 0.000 1.031 136 E CA 0.299 56.701 56.400 0.003 0.000 0.911 136 E CB 0.718 30.434 29.700 0.027 0.000 0.986 136 E HN 0.541 nan 8.360 nan 0.000 0.446 137 N N 2.827 121.509 118.700 -0.030 0.000 2.416 137 N HA 0.136 4.876 4.740 0.001 0.000 0.267 137 N C -0.184 175.326 175.510 -0.001 0.000 1.294 137 N CA 0.021 53.040 53.050 -0.051 0.000 0.891 137 N CB 0.681 39.124 38.487 -0.074 0.000 1.238 137 N HN 0.260 nan 8.380 nan 0.000 0.508 138 T N -1.044 113.516 114.554 0.011 0.000 3.182 138 T HA 0.136 4.487 4.350 0.001 0.000 0.244 138 T C 0.674 175.384 174.700 0.016 0.000 0.981 138 T CA 0.425 62.545 62.100 0.034 0.000 1.182 138 T CB 1.032 69.933 68.868 0.056 0.000 1.043 138 T HN 0.416 nan 8.240 nan 0.000 0.424 139 E N -0.230 119.965 120.200 -0.008 0.000 3.530 139 E HA 0.638 4.989 4.350 0.001 0.000 0.175 139 E C 0.841 177.404 176.600 -0.061 0.000 0.861 139 E CA -0.540 55.852 56.400 -0.013 0.000 1.136 139 E CB -0.070 29.628 29.700 -0.004 0.000 1.859 139 E HN 0.315 nan 8.360 nan 0.000 0.369 140 G N 0.646 109.403 108.800 -0.073 0.000 2.539 140 G HA2 -0.361 3.600 3.960 0.001 0.000 0.256 140 G HA3 -0.361 3.600 3.960 0.001 0.000 0.256 140 G C 0.460 175.313 174.900 -0.079 0.000 1.233 140 G CA 0.552 45.571 45.100 -0.136 0.000 0.936 140 G HN 0.521 nan 8.290 nan 0.000 0.571 141 E N -0.406 119.727 120.200 -0.113 0.000 2.273 141 E HA -0.059 4.292 4.350 0.001 0.000 0.198 141 E C 1.432 178.208 176.600 0.294 0.000 1.002 141 E CA 1.784 58.218 56.400 0.057 0.000 0.828 141 E CB -0.152 29.581 29.700 0.055 0.000 0.747 141 E HN 0.466 nan 8.360 nan 0.000 0.491 142 Y N 0.159 120.394 120.300 -0.108 0.000 2.746 142 Y HA 0.285 4.835 4.550 0.001 0.000 0.312 142 Y C 0.261 176.118 175.900 -0.071 0.000 1.117 142 Y CA -1.230 56.818 58.100 -0.087 0.000 1.324 142 Y CB -0.950 37.458 38.460 -0.087 0.000 1.173 142 Y HN -0.127 nan 8.280 nan 0.000 0.529 143 S N -1.612 114.132 115.700 0.073 0.000 2.610 143 S HA 0.431 4.902 4.470 0.001 0.000 0.273 143 S C 1.506 176.095 174.600 -0.020 0.000 1.274 143 S CA -0.213 57.996 58.200 0.016 0.000 1.023 143 S CB 1.789 64.989 63.200 -0.001 0.000 0.962 143 S HN 0.450 nan 8.310 nan 0.000 0.523 144 G N 0.714 109.493 108.800 -0.035 0.000 2.708 144 G HA2 0.107 4.068 3.960 0.001 0.000 0.210 144 G HA3 0.107 4.068 3.960 0.001 0.000 0.210 144 G C 0.325 175.171 174.900 -0.091 0.000 1.141 144 G CA -0.204 44.860 45.100 -0.059 0.000 0.788 144 G HN 0.780 nan 8.290 nan 0.000 0.531 145 I N 1.995 122.504 120.570 -0.102 0.000 2.329 145 I HA 0.239 4.409 4.170 0.001 0.000 0.295 145 I C -0.022 175.949 176.117 -0.242 0.000 1.109 145 I CA -0.073 61.118 61.300 -0.181 0.000 1.297 145 I CB 0.150 38.069 38.000 -0.135 0.000 1.433 145 I HN 0.319 nan 8.210 nan 0.000 0.509 146 E N 5.484 125.487 120.200 -0.328 0.000 2.383 146 E HA 0.586 4.937 4.350 0.001 0.000 0.275 146 E C -1.300 175.090 176.600 -0.351 0.000 0.918 146 E CA -1.039 55.184 56.400 -0.295 0.000 0.764 146 E CB 2.278 31.898 29.700 -0.133 0.000 1.252 146 E HN 0.360 nan 8.360 nan 0.000 0.449 147 H N 1.007 120.071 119.070 -0.009 0.000 2.768 147 H HA 0.438 4.995 4.556 0.001 0.000 0.371 147 H C -0.718 174.606 175.328 -0.007 0.000 1.151 147 H CA -0.912 55.132 56.048 -0.007 0.000 1.165 147 H CB 1.789 31.548 29.762 -0.005 0.000 1.722 147 H HN 0.475 nan 8.280 nan 0.000 0.543 148 I N 3.230 123.882 120.570 0.137 0.000 2.282 148 I HA -0.004 4.167 4.170 0.001 0.000 0.290 148 I C 1.789 177.932 176.117 0.045 0.000 1.090 148 I CA -0.341 60.999 61.300 0.067 0.000 1.231 148 I CB 0.940 38.965 38.000 0.041 0.000 1.434 148 I HN 0.411 nan 8.210 nan 0.000 0.487 149 V N 4.708 124.645 119.914 0.039 0.000 2.809 149 V HA -0.023 4.098 4.120 0.001 0.000 0.256 149 V C 0.655 176.748 176.094 -0.001 0.000 1.080 149 V CA 0.963 63.268 62.300 0.008 0.000 1.102 149 V CB -0.657 31.173 31.823 0.012 0.000 0.705 149 V HN 0.926 nan 8.190 nan 0.000 0.475 150 C N -5.996 113.307 119.300 0.006 0.000 3.176 150 C HA 0.535 4.995 4.460 0.001 0.000 0.343 150 C C -1.587 173.406 174.990 0.005 0.000 1.332 150 C CA -0.360 58.659 59.018 0.002 0.000 1.200 150 C CB 0.433 28.172 27.740 -0.001 0.000 1.440 150 C HN 0.218 nan 8.230 nan 0.000 0.458 151 P HA -0.140 nan 4.420 nan 0.000 0.220 151 P C 1.124 178.427 177.300 0.004 0.000 0.885 151 P CA 3.354 66.456 63.100 0.002 0.000 1.045 151 P CB -0.331 31.370 31.700 0.001 0.000 0.724 152 G N -2.078 106.724 108.800 0.003 0.000 3.820 152 G HA2 0.397 4.358 3.960 0.001 0.000 0.293 152 G HA3 0.397 4.358 3.960 0.001 0.000 0.293 152 G C -0.651 174.252 174.900 0.005 0.000 1.152 152 G CA -0.004 45.099 45.100 0.003 0.000 0.921 152 G HN 0.214 nan 8.290 nan 0.000 0.544 153 V N 0.464 120.383 119.914 0.008 0.000 2.577 153 V HA 0.533 4.654 4.120 0.001 0.000 0.303 153 V C -0.628 175.477 176.094 0.019 0.000 1.042 153 V CA -0.727 61.580 62.300 0.011 0.000 0.872 153 V CB 2.012 33.841 31.823 0.011 0.000 0.998 153 V HN -0.030 nan 8.190 nan 0.000 0.423 154 V N 4.228 124.154 119.914 0.018 0.000 2.823 154 V HA 0.543 4.664 4.120 0.001 0.000 0.312 154 V C -0.620 175.491 176.094 0.027 0.000 1.072 154 V CA -0.611 61.704 62.300 0.024 0.000 0.937 154 V CB 2.250 34.080 31.823 0.010 0.000 1.013 154 V HN 0.907 nan 8.190 nan 0.000 0.430 155 Q N 1.552 121.376 119.800 0.041 0.000 2.325 155 Q HA 0.534 4.875 4.340 0.001 0.000 0.270 155 Q C -1.075 174.923 176.000 -0.004 0.000 1.020 155 Q CA -0.313 55.510 55.803 0.034 0.000 0.785 155 Q CB 2.208 30.992 28.738 0.078 0.000 1.259 155 Q HN 0.771 nan 8.270 nan 0.000 0.452 156 S N 3.133 118.823 115.700 -0.017 0.000 2.462 156 S HA 0.518 4.988 4.470 0.001 0.000 0.294 156 S C -0.235 174.345 174.600 -0.033 0.000 1.144 156 S CA -0.513 57.661 58.200 -0.043 0.000 1.088 156 S CB 0.615 63.793 63.200 -0.038 0.000 1.009 156 S HN 0.449 nan 8.310 nan 0.000 0.484 157 I N 3.121 123.661 120.570 -0.050 0.000 2.339 157 I HA 0.326 4.497 4.170 0.001 0.000 0.290 157 I C 0.200 176.303 176.117 -0.023 0.000 0.994 157 I CA -0.533 60.749 61.300 -0.029 0.000 1.191 157 I CB 1.222 39.204 38.000 -0.030 0.000 1.343 157 I HN 0.409 nan 8.210 nan 0.000 0.458 158 K N 6.891 127.281 120.400 -0.017 0.000 2.248 158 K HA 0.396 4.717 4.320 0.001 0.000 0.281 158 K C -1.297 175.292 176.600 -0.018 0.000 1.054 158 K CA -0.614 55.658 56.287 -0.026 0.000 0.903 158 K CB 1.000 33.475 32.500 -0.042 0.000 1.077 158 K HN 0.382 nan 8.250 nan 0.000 0.474 159 L N 6.887 128.098 121.223 -0.019 0.000 2.313 159 L HA 0.500 4.841 4.340 0.001 0.000 0.283 159 L C -1.228 175.639 176.870 -0.005 0.000 1.013 159 L CA -0.440 54.396 54.840 -0.005 0.000 0.816 159 L CB 1.105 43.163 42.059 -0.001 0.000 1.236 159 L HN 0.654 nan 8.230 nan 0.000 0.419 160 I N 4.545 125.125 120.570 0.016 0.000 2.478 160 I HA 0.396 4.566 4.170 0.001 0.000 0.287 160 I C -0.403 175.748 176.117 0.058 0.000 1.042 160 I CA -0.390 60.936 61.300 0.043 0.000 1.067 160 I CB 2.290 40.325 38.000 0.058 0.000 1.233 160 I HN 0.709 nan 8.210 nan 0.000 0.431 161 T N 1.940 116.531 114.554 0.063 0.000 2.924 161 T HA 0.419 4.770 4.350 0.001 0.000 0.291 161 T C 0.871 175.603 174.700 0.053 0.000 1.045 161 T CA -0.852 61.276 62.100 0.048 0.000 1.015 161 T CB 2.231 71.116 68.868 0.029 0.000 1.103 161 T HN 0.767 nan 8.240 nan 0.000 0.496 162 R N 0.806 121.326 120.500 0.034 0.000 2.073 162 R HA -0.053 4.287 4.340 0.001 0.000 0.229 162 R C 0.954 177.257 176.300 0.005 0.000 1.120 162 R CA 1.455 57.567 56.100 0.020 0.000 0.967 162 R CB -0.723 29.585 30.300 0.013 0.000 0.862 162 R HN 0.588 nan 8.270 nan 0.000 0.436 163 D N 1.210 121.611 120.400 0.002 0.000 2.104 163 D HA -0.124 4.517 4.640 0.001 0.000 0.194 163 D C 1.913 178.191 176.300 -0.036 0.000 0.994 163 D CA 2.054 56.046 54.000 -0.013 0.000 0.830 163 D CB -0.238 40.555 40.800 -0.011 0.000 0.959 163 D HN 0.462 nan 8.370 nan 0.000 0.452 164 A N -0.145 122.662 122.820 -0.022 0.000 1.929 164 A HA -0.076 4.244 4.320 0.001 0.000 0.216 164 A C 2.387 179.964 177.584 -0.012 0.000 1.176 164 A CA 1.515 53.529 52.037 -0.039 0.000 0.628 164 A CB -0.393 18.610 19.000 0.004 0.000 0.816 164 A HN 0.131 nan 8.150 nan 0.000 0.444 165 S N -0.828 114.894 115.700 0.036 0.000 2.357 165 S HA -0.131 4.340 4.470 0.001 0.000 0.221 165 S C 1.937 176.486 174.600 -0.085 0.000 1.031 165 S CA 1.248 59.465 58.200 0.028 0.000 0.982 165 S CB -0.241 62.973 63.200 0.023 0.000 0.853 165 S HN 0.726 nan 8.310 nan 0.000 0.458 166 E N 1.506 121.671 120.200 -0.059 0.000 2.065 166 E HA -0.274 4.076 4.350 0.001 0.000 0.201 166 E C 2.205 178.802 176.600 -0.005 0.000 1.016 166 E CA 1.532 57.915 56.400 -0.027 0.000 0.818 166 E CB -0.141 29.558 29.700 -0.003 0.000 0.749 166 E HN 0.505 nan 8.360 nan 0.000 0.453 167 R N 0.006 120.470 120.500 -0.061 0.000 2.236 167 R HA -0.041 4.300 4.340 0.001 0.000 0.208 167 R C 1.854 178.161 176.300 0.011 0.000 1.036 167 R CA 1.139 57.184 56.100 -0.092 0.000 1.001 167 R CB 0.009 30.093 30.300 -0.361 0.000 0.896 167 R HN 0.126 nan 8.270 nan 0.000 0.464 168 V N 1.368 121.303 119.914 0.035 0.000 2.331 168 V HA -0.101 4.020 4.120 0.001 0.000 0.242 168 V C 2.490 178.659 176.094 0.124 0.000 1.034 168 V CA 1.129 63.531 62.300 0.169 0.000 1.027 168 V CB -0.420 31.505 31.823 0.171 0.000 0.667 168 V HN 0.169 nan 8.190 nan 0.000 0.457 169 I N -0.189 120.383 120.570 0.003 0.000 2.248 169 I HA -0.276 3.895 4.170 0.001 0.000 0.248 169 I C 2.896 179.044 176.117 0.051 0.000 1.107 169 I CA 1.646 62.902 61.300 -0.074 0.000 1.373 169 I CB -0.448 37.451 38.000 -0.168 0.000 1.055 169 I HN 0.246 nan 8.210 nan 0.000 0.418 170 R N 0.001 120.591 120.500 0.151 0.000 2.070 170 R HA -0.233 4.107 4.340 0.001 0.000 0.232 170 R C 2.427 178.812 176.300 0.141 0.000 1.138 170 R CA 2.077 58.290 56.100 0.189 0.000 0.936 170 R CB -0.875 29.568 30.300 0.239 0.000 0.839 170 R HN 0.326 nan 8.270 nan 0.000 0.429 171 Y N 1.207 121.574 120.300 0.112 0.000 2.283 171 Y HA -0.325 4.226 4.550 0.001 0.000 0.285 171 Y C 2.140 178.088 175.900 0.080 0.000 1.176 171 Y CA 1.536 59.711 58.100 0.125 0.000 1.229 171 Y CB -0.120 38.428 38.460 0.146 0.000 0.975 171 Y HN 0.165 nan 8.280 nan 0.000 0.537 172 A N -0.532 122.371 122.820 0.139 0.000 1.872 172 A HA -0.103 4.218 4.320 0.001 0.000 0.214 172 A C 2.048 179.567 177.584 -0.107 0.000 1.187 172 A CA 1.348 53.386 52.037 0.003 0.000 0.614 172 A CB -1.293 17.636 19.000 -0.119 0.000 0.826 172 A HN 0.509 nan 8.150 nan 0.000 0.442 173 F N 0.394 120.215 119.950 -0.214 0.000 2.095 173 F HA -0.193 4.334 4.527 0.001 0.000 0.298 173 F C 2.563 178.166 175.800 -0.328 0.000 1.104 173 F CA 1.839 59.603 58.000 -0.393 0.000 1.232 173 F CB -0.140 38.260 39.000 -0.998 0.000 0.987 173 F HN 0.291 nan 8.300 nan 0.000 0.475 174 E N -1.366 118.759 120.200 -0.126 0.000 2.208 174 E HA -0.234 4.117 4.350 0.001 0.000 0.193 174 E C 1.728 178.272 176.600 -0.095 0.000 0.988 174 E CA 1.007 57.365 56.400 -0.070 0.000 0.828 174 E CB -0.241 29.438 29.700 -0.035 0.000 0.763 174 E HN 0.520 nan 8.360 nan 0.000 0.478 175 Y N 0.932 121.070 120.300 -0.272 0.000 2.286 175 Y HA -0.042 4.509 4.550 0.001 0.000 0.293 175 Y C 2.250 178.099 175.900 -0.086 0.000 1.124 175 Y CA 1.073 59.031 58.100 -0.237 0.000 1.178 175 Y CB -0.121 38.186 38.460 -0.256 0.000 1.010 175 Y HN -0.021 nan 8.280 nan 0.000 0.536 176 A N 0.949 123.830 122.820 0.101 0.000 1.908 176 A HA -0.235 4.086 4.320 0.001 0.000 0.218 176 A C 2.356 179.941 177.584 0.002 0.000 1.181 176 A CA 1.929 54.005 52.037 0.065 0.000 0.627 176 A CB -0.833 18.202 19.000 0.059 0.000 0.818 176 A HN 0.555 nan 8.150 nan 0.000 0.445 177 R N -0.218 120.285 120.500 0.005 0.000 2.081 177 R HA -0.051 4.289 4.340 0.001 0.000 0.235 177 R C 2.076 178.343 176.300 -0.054 0.000 1.131 177 R CA 1.463 57.566 56.100 0.005 0.000 0.960 177 R CB -0.436 29.893 30.300 0.049 0.000 0.856 177 R HN 0.381 nan 8.270 nan 0.000 0.436 178 A N 1.332 124.076 122.820 -0.127 0.000 2.172 178 A HA -0.001 4.320 4.320 0.001 0.000 0.216 178 A C 1.805 179.258 177.584 -0.217 0.000 1.154 178 A CA 1.089 53.021 52.037 -0.176 0.000 0.701 178 A CB -0.382 18.477 19.000 -0.236 0.000 0.789 178 A HN 0.640 nan 8.150 nan 0.000 0.465 179 I N -6.203 114.233 120.570 -0.224 0.000 4.102 179 I HA 0.513 4.684 4.170 0.001 0.000 0.325 179 I C 0.847 176.921 176.117 -0.072 0.000 1.471 179 I CA 0.173 61.370 61.300 -0.172 0.000 1.133 179 I CB 0.037 37.896 38.000 -0.235 0.000 1.184 179 I HN 0.212 nan 8.210 nan 0.000 0.451 180 G N 2.601 111.371 108.800 -0.050 0.000 2.314 180 G HA2 -0.254 3.706 3.960 0.001 0.000 0.292 180 G HA3 -0.254 3.706 3.960 0.001 0.000 0.292 180 G C -0.133 174.770 174.900 0.006 0.000 1.059 180 G CA -0.134 44.958 45.100 -0.014 0.000 0.982 180 G HN 0.598 nan 8.290 nan 0.000 0.505 181 R N -0.053 120.457 120.500 0.016 0.000 2.445 181 R HA 0.383 4.724 4.340 0.001 0.000 0.308 181 R C -1.380 174.947 176.300 0.045 0.000 0.961 181 R CA -1.728 54.393 56.100 0.035 0.000 0.862 181 R CB 2.202 32.533 30.300 0.052 0.000 1.144 181 R HN 0.126 nan 8.270 nan 0.000 0.447 182 P HA -0.072 nan 4.420 nan 0.000 0.218 182 P C 0.091 177.430 177.300 0.066 0.000 1.152 182 P CA 0.858 63.989 63.100 0.051 0.000 0.826 182 P CB 0.554 32.276 31.700 0.037 0.000 0.790 183 R N -0.153 120.381 120.500 0.055 0.000 2.486 183 R HA 0.541 4.882 4.340 0.001 0.000 0.286 183 R C -1.235 175.094 176.300 0.048 0.000 0.999 183 R CA -0.653 55.480 56.100 0.055 0.000 0.993 183 R CB 1.554 31.875 30.300 0.036 0.000 1.084 183 R HN -0.141 nan 8.270 nan 0.000 0.487 184 V N 5.990 125.921 119.914 0.028 0.000 2.612 184 V HA 0.454 4.575 4.120 0.001 0.000 0.301 184 V C -1.143 174.920 176.094 -0.052 0.000 1.059 184 V CA -0.571 61.694 62.300 -0.058 0.000 0.886 184 V CB 1.578 33.253 31.823 -0.247 0.000 1.007 184 V HN 0.660 nan 8.190 nan 0.000 0.426 185 I N 6.704 127.270 120.570 -0.006 0.000 2.354 185 I HA 0.494 4.665 4.170 0.001 0.000 0.292 185 I C -0.323 175.817 176.117 0.038 0.000 0.989 185 I CA -1.050 60.277 61.300 0.044 0.000 1.188 185 I CB 1.846 39.919 38.000 0.121 0.000 1.342 185 I HN 0.290 nan 8.210 nan 0.000 0.457 186 V N 7.126 127.081 119.914 0.068 0.000 2.334 186 V HA 0.166 4.287 4.120 0.001 0.000 0.267 186 V C 0.382 176.606 176.094 0.218 0.000 1.040 186 V CA -0.566 61.819 62.300 0.141 0.000 0.866 186 V CB 1.192 33.079 31.823 0.107 0.000 1.019 186 V HN 0.446 nan 8.190 nan 0.000 0.468 187 V N 6.688 126.702 119.914 0.168 0.000 2.530 187 V HA 0.470 4.591 4.120 0.001 0.000 0.282 187 V C 0.133 176.256 176.094 0.047 0.000 1.048 187 V CA 0.059 62.389 62.300 0.050 0.000 0.997 187 V CB 0.514 32.298 31.823 -0.066 0.000 0.987 187 V HN 1.196 nan 8.190 nan 0.000 0.477 188 H N 2.785 121.722 119.070 -0.222 0.000 2.917 188 H HA 0.725 5.282 4.556 0.001 0.000 0.269 188 H C -0.671 174.469 175.328 -0.313 0.000 1.488 188 H CA -1.112 54.802 56.048 -0.224 0.000 1.173 188 H CB 1.567 31.336 29.762 0.011 0.000 1.868 188 H HN 0.279 nan 8.280 nan 0.000 0.600 189 K N -0.279 120.017 120.400 -0.175 0.000 3.307 189 K HA 0.320 4.641 4.320 0.001 0.000 0.188 189 K C -0.119 176.546 176.600 0.108 0.000 1.063 189 K CA 0.187 56.369 56.287 -0.176 0.000 0.949 189 K CB 0.203 32.622 32.500 -0.135 0.000 0.707 189 K HN 0.531 nan 8.250 nan 0.000 0.441 190 S N -0.425 115.523 115.700 0.414 0.000 2.488 190 S HA -0.153 4.318 4.470 0.001 0.000 0.246 190 S C 1.344 176.031 174.600 0.146 0.000 0.992 190 S CA 1.816 60.177 58.200 0.270 0.000 0.963 190 S CB -0.244 63.101 63.200 0.243 0.000 0.754 190 S HN 0.562 nan 8.310 nan 0.000 0.519 191 T N 2.348 116.963 114.554 0.102 0.000 2.652 191 T HA -0.045 4.306 4.350 0.001 0.000 0.267 191 T C 1.730 176.457 174.700 0.045 0.000 1.039 191 T CA 1.521 63.653 62.100 0.053 0.000 1.153 191 T CB -0.189 68.684 68.868 0.007 0.000 0.863 191 T HN 0.626 nan 8.240 nan 0.000 0.428 192 I N -1.426 119.169 120.570 0.042 0.000 4.288 192 I HA 0.254 4.424 4.170 0.001 0.000 0.331 192 I C -0.009 176.139 176.117 0.052 0.000 1.322 192 I CA 0.269 61.592 61.300 0.040 0.000 1.149 192 I CB -0.150 37.866 38.000 0.028 0.000 1.112 192 I HN 0.126 nan 8.210 nan 0.000 0.403 193 Q N 2.159 122.002 119.800 0.071 0.000 2.923 193 Q HA 0.319 4.660 4.340 0.001 0.000 0.363 193 Q C 0.687 176.738 176.000 0.084 0.000 1.159 193 Q CA -0.535 55.314 55.803 0.078 0.000 1.073 193 Q CB 0.946 29.743 28.738 0.098 0.000 1.364 193 Q HN 0.300 nan 8.270 nan 0.000 0.466 194 R N 0.621 121.162 120.500 0.068 0.000 2.115 194 R HA -0.164 4.177 4.340 0.001 0.000 0.239 194 R C 1.911 178.250 176.300 0.065 0.000 1.133 194 R CA 1.462 57.602 56.100 0.066 0.000 0.935 194 R CB -0.519 29.810 30.300 0.049 0.000 0.853 194 R HN 0.447 nan 8.270 nan 0.000 0.433 195 L N -0.379 120.878 121.223 0.056 0.000 2.023 195 L HA -0.090 4.250 4.340 0.001 0.000 0.205 195 L C 2.680 179.590 176.870 0.067 0.000 1.073 195 L CA 1.273 56.146 54.840 0.054 0.000 0.745 195 L CB -0.782 41.302 42.059 0.043 0.000 0.900 195 L HN 0.189 nan 8.230 nan 0.000 0.435 196 A N 0.350 123.210 122.820 0.067 0.000 1.834 196 A HA -0.249 4.072 4.320 0.001 0.000 0.216 196 A C 1.910 179.559 177.584 0.109 0.000 1.203 196 A CA 2.228 54.307 52.037 0.070 0.000 0.621 196 A CB -0.747 18.280 19.000 0.046 0.000 0.841 196 A HN 0.347 nan 8.150 nan 0.000 0.446 197 D N -0.626 119.850 120.400 0.127 0.000 2.178 197 D HA 0.005 4.645 4.640 0.001 0.000 0.202 197 D C 2.041 178.449 176.300 0.181 0.000 0.974 197 D CA 1.181 55.292 54.000 0.185 0.000 0.841 197 D CB -0.650 40.288 40.800 0.230 0.000 0.953 197 D HN 0.435 nan 8.370 nan 0.000 0.478 198 G N 1.050 109.923 108.800 0.123 0.000 2.446 198 G HA2 -0.253 3.708 3.960 0.001 0.000 0.217 198 G HA3 -0.253 3.708 3.960 0.001 0.000 0.217 198 G C 1.541 176.487 174.900 0.078 0.000 1.168 198 G CA 0.747 45.892 45.100 0.076 0.000 0.771 198 G HN 0.268 nan 8.290 nan 0.000 0.551 199 L N -0.287 120.995 121.223 0.099 0.000 2.017 199 L HA 0.081 4.422 4.340 0.001 0.000 0.208 199 L C 2.438 179.381 176.870 0.120 0.000 1.073 199 L CA 1.617 56.512 54.840 0.092 0.000 0.745 199 L CB -0.952 41.161 42.059 0.091 0.000 0.894 199 L HN 0.207 nan 8.230 nan 0.000 0.432 200 F N -0.694 119.267 119.950 0.019 0.000 2.069 200 F HA -0.253 4.275 4.527 0.001 0.000 0.298 200 F C 2.365 178.167 175.800 0.004 0.000 1.113 200 F CA 2.147 60.160 58.000 0.022 0.000 1.214 200 F CB -0.572 38.456 39.000 0.047 0.000 0.978 200 F HN -0.069 nan 8.300 nan 0.000 0.474 201 V N 0.731 120.727 119.914 0.137 0.000 2.287 201 V HA -0.355 3.765 4.120 0.001 0.000 0.248 201 V C 2.220 178.283 176.094 -0.051 0.000 1.053 201 V CA 2.243 64.529 62.300 -0.024 0.000 1.027 201 V CB -0.761 30.962 31.823 -0.167 0.000 0.646 201 V HN 0.364 nan 8.190 nan 0.000 0.447 202 N N 0.095 118.781 118.700 -0.024 0.000 2.069 202 N HA -0.149 4.591 4.740 0.001 0.000 0.191 202 N C 1.744 177.242 175.510 -0.020 0.000 1.031 202 N CA 1.486 54.527 53.050 -0.015 0.000 0.852 202 N CB -0.726 37.761 38.487 0.001 0.000 1.018 202 N HN 0.343 nan 8.380 nan 0.000 0.423 203 V N 1.442 121.330 119.914 -0.044 0.000 2.392 203 V HA -0.221 3.899 4.120 0.001 0.000 0.249 203 V C 2.320 178.388 176.094 -0.043 0.000 1.059 203 V CA 1.836 64.102 62.300 -0.057 0.000 1.051 203 V CB -0.873 30.889 31.823 -0.102 0.000 0.658 203 V HN 0.337 nan 8.190 nan 0.000 0.455 204 A N -0.644 122.124 122.820 -0.085 0.000 1.897 204 A HA -0.164 4.157 4.320 0.001 0.000 0.215 204 A C 2.288 179.951 177.584 0.131 0.000 1.181 204 A CA 1.503 53.556 52.037 0.026 0.000 0.620 204 A CB -0.370 18.580 19.000 -0.083 0.000 0.821 204 A HN 0.496 nan 8.150 nan 0.000 0.443 205 K N -0.652 119.781 120.400 0.055 0.000 2.097 205 K HA -0.185 4.136 4.320 0.001 0.000 0.206 205 K C 2.034 178.663 176.600 0.048 0.000 1.049 205 K CA 1.568 57.891 56.287 0.059 0.000 0.933 205 K CB -0.037 32.476 32.500 0.022 0.000 0.717 205 K HN 0.473 nan 8.250 nan 0.000 0.442 206 E N 1.252 121.472 120.200 0.033 0.000 2.076 206 E HA -0.043 4.307 4.350 0.001 0.000 0.190 206 E C 1.794 178.403 176.600 0.015 0.000 0.979 206 E CA 0.788 57.198 56.400 0.016 0.000 0.807 206 E CB -0.080 29.625 29.700 0.008 0.000 0.761 206 E HN 0.161 nan 8.360 nan 0.000 0.454 207 L N 0.177 121.434 121.223 0.056 0.000 2.141 207 L HA -0.137 4.204 4.340 0.001 0.000 0.209 207 L C 2.480 179.301 176.870 -0.083 0.000 1.094 207 L CA 1.136 56.012 54.840 0.060 0.000 0.763 207 L CB -0.558 41.629 42.059 0.213 0.000 0.908 207 L HN 0.211 nan 8.230 nan 0.000 0.437 208 S N 0.928 116.602 115.700 -0.043 0.000 2.399 208 S HA -0.306 4.164 4.470 0.001 0.000 0.235 208 S C 2.075 176.578 174.600 -0.162 0.000 1.063 208 S CA 2.293 60.418 58.200 -0.124 0.000 1.070 208 S CB -0.194 63.063 63.200 0.094 0.000 0.904 208 S HN 0.562 nan 8.310 nan 0.000 0.456 209 K N 1.111 121.451 120.400 -0.100 0.000 2.097 209 K HA -0.128 4.192 4.320 0.001 0.000 0.205 209 K C 1.664 178.167 176.600 -0.163 0.000 1.050 209 K CA 1.648 57.876 56.287 -0.098 0.000 0.938 209 K CB -0.606 31.855 32.500 -0.066 0.000 0.718 209 K HN 0.779 nan 8.250 nan 0.000 0.442 210 E N -0.203 119.849 120.200 -0.247 0.000 2.416 210 E HA -0.049 4.302 4.350 0.001 0.000 0.189 210 E C -0.817 175.347 176.600 -0.727 0.000 1.091 210 E CA -0.229 55.921 56.400 -0.417 0.000 0.889 210 E CB -0.196 29.245 29.700 -0.432 0.000 1.015 210 E HN 0.428 nan 8.360 nan 0.000 0.479 211 Y N -0.349 119.766 120.300 -0.308 0.000 2.513 211 Y HA 0.289 4.840 4.550 0.001 0.000 0.341 211 Y C -2.179 173.603 175.900 -0.197 0.000 1.075 211 Y CA -2.125 55.795 58.100 -0.300 0.000 1.190 211 Y CB 1.755 39.871 38.460 -0.573 0.000 1.111 211 Y HN 0.072 nan 8.280 nan 0.000 0.644 212 P HA -0.061 nan 4.420 nan 0.000 0.231 212 P C 0.906 178.223 177.300 0.029 0.000 1.168 212 P CA 1.100 64.196 63.100 -0.007 0.000 0.779 212 P CB 0.409 32.091 31.700 -0.030 0.000 0.844 213 D N -0.908 119.522 120.400 0.050 0.000 2.224 213 D HA -0.061 4.580 4.640 0.001 0.000 0.205 213 D C 0.572 176.922 176.300 0.084 0.000 0.965 213 D CA 0.826 54.862 54.000 0.059 0.000 0.852 213 D CB -0.410 40.426 40.800 0.060 0.000 0.947 213 D HN 0.090 nan 8.370 nan 0.000 0.494 214 L N 1.194 122.492 121.223 0.126 0.000 2.343 214 L HA 0.347 4.688 4.340 0.001 0.000 0.275 214 L C 0.240 177.212 176.870 0.171 0.000 1.056 214 L CA -0.252 54.691 54.840 0.172 0.000 0.804 214 L CB 1.369 43.610 42.059 0.303 0.000 1.203 214 L HN -0.174 nan 8.230 nan 0.000 0.440 215 T N 3.197 117.841 114.554 0.149 0.000 2.767 215 T HA 0.456 4.807 4.350 0.001 0.000 0.284 215 T C -0.158 174.636 174.700 0.157 0.000 0.973 215 T CA -0.438 61.740 62.100 0.130 0.000 0.996 215 T CB 1.528 70.443 68.868 0.079 0.000 0.927 215 T HN 0.300 nan 8.240 nan 0.000 0.456 216 L N 3.942 125.273 121.223 0.180 0.000 2.265 216 L HA 0.451 4.792 4.340 0.001 0.000 0.288 216 L C -0.093 176.835 176.870 0.096 0.000 1.058 216 L CA 0.128 55.068 54.840 0.168 0.000 0.809 216 L CB 0.293 42.501 42.059 0.249 0.000 1.179 216 L HN 0.610 nan 8.230 nan 0.000 0.429 217 E N 2.318 122.561 120.200 0.071 0.000 2.263 217 E HA 0.624 4.975 4.350 0.001 0.000 0.264 217 E C -0.889 175.756 176.600 0.075 0.000 0.923 217 E CA -0.815 55.625 56.400 0.067 0.000 0.802 217 E CB 1.818 31.555 29.700 0.061 0.000 1.228 217 E HN 0.635 nan 8.360 nan 0.000 0.417 218 T N -1.216 113.392 114.554 0.089 0.000 2.848 218 T HA 0.552 4.903 4.350 0.001 0.000 0.285 218 T C -0.520 174.297 174.700 0.196 0.000 0.995 218 T CA -0.851 61.330 62.100 0.136 0.000 0.970 218 T CB 1.755 70.662 68.868 0.066 0.000 0.976 218 T HN 0.444 nan 8.240 nan 0.000 0.441 219 E N 2.328 122.667 120.200 0.231 0.000 2.314 219 E HA 0.532 4.883 4.350 0.001 0.000 0.272 219 E C -0.877 175.654 176.600 -0.115 0.000 0.884 219 E CA -0.920 55.538 56.400 0.096 0.000 0.753 219 E CB 1.793 31.543 29.700 0.083 0.000 1.213 219 E HN 0.661 nan 8.360 nan 0.000 0.432 220 L N 4.615 125.678 121.223 -0.266 0.000 2.397 220 L HA 0.143 4.484 4.340 0.001 0.000 0.271 220 L C 1.301 177.982 176.870 -0.315 0.000 1.148 220 L CA -0.390 54.171 54.840 -0.464 0.000 0.825 220 L CB 0.344 42.204 42.059 -0.331 0.000 1.117 220 L HN 0.699 nan 8.230 nan 0.000 0.456 221 I N -0.128 120.199 120.570 -0.405 0.000 2.185 221 I HA -0.295 3.876 4.170 0.001 0.000 0.246 221 I C 1.603 177.604 176.117 -0.194 0.000 1.088 221 I CA 1.322 62.433 61.300 -0.315 0.000 1.347 221 I CB -0.950 36.817 38.000 -0.388 0.000 1.041 221 I HN 0.635 nan 8.210 nan 0.000 0.415 222 D N 1.294 121.586 120.400 -0.180 0.000 2.303 222 D HA -0.255 4.386 4.640 0.001 0.000 0.190 222 D C 1.974 178.227 176.300 -0.078 0.000 1.011 222 D CA 2.161 56.095 54.000 -0.110 0.000 0.860 222 D CB -0.334 40.406 40.800 -0.100 0.000 0.961 222 D HN 0.442 nan 8.370 nan 0.000 0.453 223 N N -0.504 118.152 118.700 -0.073 0.000 2.290 223 N HA -0.004 4.737 4.740 0.001 0.000 0.179 223 N C 1.830 177.336 175.510 -0.007 0.000 1.016 223 N CA 0.502 53.539 53.050 -0.021 0.000 0.871 223 N CB -0.260 38.228 38.487 0.002 0.000 0.987 223 N HN 0.044 nan 8.380 nan 0.000 0.431 224 S N 0.905 116.573 115.700 -0.054 0.000 2.374 224 S HA -0.126 4.345 4.470 0.001 0.000 0.227 224 S C 2.111 176.619 174.600 -0.153 0.000 1.037 224 S CA 1.239 59.371 58.200 -0.113 0.000 1.024 224 S CB -0.377 62.726 63.200 -0.162 0.000 0.861 224 S HN 0.278 nan 8.310 nan 0.000 0.456 225 V N 1.255 121.100 119.914 -0.115 0.000 2.535 225 V HA 0.087 4.208 4.120 0.001 0.000 0.246 225 V C 1.817 177.876 176.094 -0.058 0.000 1.045 225 V CA 0.989 63.228 62.300 -0.101 0.000 1.058 225 V CB -0.362 31.410 31.823 -0.084 0.000 0.689 225 V HN 0.508 nan 8.190 nan 0.000 0.461 226 L N 0.086 121.291 121.223 -0.030 0.000 1.970 226 L HA -0.223 4.118 4.340 0.001 0.000 0.212 226 L C 2.782 179.670 176.870 0.031 0.000 1.071 226 L CA 2.519 57.359 54.840 0.001 0.000 0.751 226 L CB -0.410 41.652 42.059 0.005 0.000 0.889 226 L HN 0.337 nan 8.230 nan 0.000 0.432 227 K N -0.981 119.459 120.400 0.067 0.000 2.097 227 K HA -0.130 4.191 4.320 0.001 0.000 0.205 227 K C 1.858 178.568 176.600 0.183 0.000 1.050 227 K CA 1.280 57.656 56.287 0.149 0.000 0.938 227 K CB -0.135 32.514 32.500 0.249 0.000 0.718 227 K HN 0.233 nan 8.250 nan 0.000 0.442 228 V N 0.985 120.944 119.914 0.075 0.000 2.515 228 V HA -0.177 3.943 4.120 0.001 0.000 0.250 228 V C 2.147 178.233 176.094 -0.014 0.000 1.058 228 V CA 1.344 63.641 62.300 -0.006 0.000 1.064 228 V CB -0.145 31.523 31.823 -0.259 0.000 0.675 228 V HN 0.078 nan 8.190 nan 0.000 0.461 229 V N 0.684 120.581 119.914 -0.028 0.000 2.535 229 V HA -0.161 3.959 4.120 0.001 0.000 0.246 229 V C 2.728 178.887 176.094 0.109 0.000 1.045 229 V CA 2.115 64.395 62.300 -0.032 0.000 1.058 229 V CB -0.743 31.060 31.823 -0.034 0.000 0.689 229 V HN 0.802 nan 8.190 nan 0.000 0.461 230 T N -1.369 113.243 114.554 0.098 0.000 2.821 230 T HA -0.105 4.245 4.350 0.001 0.000 0.267 230 T C 0.971 175.745 174.700 0.124 0.000 1.046 230 T CA 1.537 63.703 62.100 0.110 0.000 1.139 230 T CB -0.193 68.720 68.868 0.076 0.000 0.871 230 T HN 0.426 nan 8.240 nan 0.000 0.454 231 N N 1.064 119.839 118.700 0.127 0.000 2.827 231 N HA 0.337 5.078 4.740 0.001 0.000 0.240 231 N C -2.818 172.783 175.510 0.152 0.000 1.352 231 N CA -1.721 51.404 53.050 0.126 0.000 0.760 231 N CB 1.562 40.101 38.487 0.087 0.000 1.426 231 N HN -0.156 nan 8.380 nan 0.000 0.561 232 P HA -0.134 nan 4.420 nan 0.000 0.219 232 P C 1.029 178.431 177.300 0.170 0.000 1.146 232 P CA 1.226 64.407 63.100 0.136 0.000 0.808 232 P CB 0.218 31.972 31.700 0.089 0.000 0.779 233 S N -0.841 114.933 115.700 0.125 0.000 2.481 233 S HA 0.036 4.507 4.470 0.001 0.000 0.231 233 S C 1.955 176.591 174.600 0.059 0.000 0.996 233 S CA 0.682 58.937 58.200 0.091 0.000 0.942 233 S CB -1.163 62.075 63.200 0.062 0.000 0.768 233 S HN 0.110 nan 8.310 nan 0.000 0.520 234 A N 0.180 123.020 122.820 0.033 0.000 2.225 234 A HA 0.119 4.440 4.320 0.001 0.000 0.215 234 A C 0.887 178.251 177.584 -0.366 0.000 1.164 234 A CA 0.626 52.565 52.037 -0.164 0.000 0.710 234 A CB -0.709 18.148 19.000 -0.238 0.000 0.780 234 A HN 0.687 nan 8.150 nan 0.000 0.473 235 Y N -1.643 118.666 120.300 0.015 0.000 2.716 235 Y HA 0.162 4.713 4.550 0.000 0.000 0.260 235 Y C 1.593 177.506 175.900 0.021 0.000 1.141 235 Y CA 0.084 58.193 58.100 0.015 0.000 1.168 235 Y CB -0.021 38.443 38.460 0.007 0.000 1.189 235 Y HN 0.143 nan 8.280 nan 0.000 0.549 236 T N -0.156 114.463 114.554 0.109 0.000 3.160 236 T HA -0.073 4.277 4.350 0.001 0.000 0.257 236 T C 0.653 175.395 174.700 0.070 0.000 1.147 236 T CA 1.017 63.170 62.100 0.088 0.000 1.064 236 T CB -0.206 68.702 68.868 0.066 0.000 0.949 236 T HN 0.456 nan 8.240 nan 0.000 0.526 237 D N 0.302 120.737 120.400 0.059 0.000 3.008 237 D HA 0.496 5.137 4.640 0.001 0.000 0.312 237 D C 0.744 177.086 176.300 0.069 0.000 1.361 237 D CA -0.358 53.673 54.000 0.051 0.000 0.858 237 D CB 0.259 41.073 40.800 0.025 0.000 1.098 237 D HN 0.221 nan 8.370 nan 0.000 0.482 238 A N 0.329 123.212 122.820 0.106 0.000 2.901 238 A HA 0.451 4.772 4.320 0.001 0.000 0.212 238 A C 0.621 178.266 177.584 0.102 0.000 2.026 238 A CA 0.393 52.514 52.037 0.140 0.000 0.806 238 A CB -0.299 18.820 19.000 0.197 0.000 1.353 238 A HN 0.445 nan 8.150 nan 0.000 0.496 239 V N 0.975 120.949 119.914 0.101 0.000 4.056 239 V HA -0.147 3.974 4.120 0.001 0.000 0.459 239 V C -0.227 175.883 176.094 0.027 0.000 0.682 239 V CA 0.439 62.782 62.300 0.071 0.000 1.872 239 V CB -2.363 29.512 31.823 0.087 0.000 2.268 239 V HN 0.678 nan 8.190 nan 0.000 0.494 240 S N 3.984 119.693 115.700 0.015 0.000 2.475 240 S HA 0.811 5.282 4.470 0.001 0.000 0.298 240 S C -0.059 174.542 174.600 0.001 0.000 1.119 240 S CA -0.779 57.424 58.200 0.005 0.000 1.085 240 S CB 2.188 65.379 63.200 -0.014 0.000 1.028 240 S HN 0.829 nan 8.310 nan 0.000 0.489 241 V N 1.170 121.100 119.914 0.026 0.000 2.581 241 V HA 0.857 4.978 4.120 0.001 0.000 0.303 241 V C 0.062 176.297 176.094 0.234 0.000 1.041 241 V CA -0.923 61.436 62.300 0.099 0.000 0.907 241 V CB 0.555 32.411 31.823 0.056 0.000 0.994 241 V HN 1.201 nan 8.190 nan 0.000 0.442 242 C N 1.861 121.299 119.300 0.231 0.000 3.303 242 C HA 0.697 5.158 4.460 0.001 0.000 0.340 242 C C -3.158 171.694 174.990 -0.230 0.000 1.274 242 C CA -1.511 57.535 59.018 0.046 0.000 1.234 242 C CB 1.302 29.071 27.740 0.048 0.000 1.532 242 C HN 0.641 nan 8.230 nan 0.000 0.483 243 P HA 0.195 nan 4.420 nan 0.000 0.271 243 P C 0.856 177.894 177.300 -0.437 0.000 1.244 243 P CA 0.143 62.871 63.100 -0.620 0.000 0.793 243 P CB 0.628 31.906 31.700 -0.704 0.000 0.984 244 N N 0.535 118.963 118.700 -0.454 0.000 2.037 244 N HA -0.198 4.543 4.740 0.001 0.000 0.196 244 N C 1.433 176.507 175.510 -0.726 0.000 1.034 244 N CA 1.706 54.416 53.050 -0.566 0.000 0.861 244 N CB -0.835 37.252 38.487 -0.667 0.000 1.039 244 N HN 0.273 nan 8.380 nan 0.000 0.427 245 L N -0.019 120.727 121.223 -0.794 0.000 2.007 245 L HA -0.097 4.244 4.340 0.001 0.000 0.205 245 L C 1.972 178.644 176.870 -0.329 0.000 1.073 245 L CA 1.464 55.943 54.840 -0.602 0.000 0.744 245 L CB -1.044 40.730 42.059 -0.474 0.000 0.898 245 L HN 0.124 nan 8.230 nan 0.000 0.435 246 Y N 0.364 120.540 120.300 -0.207 0.000 2.139 246 Y HA -0.175 4.376 4.550 0.001 0.000 0.282 246 Y C 2.548 178.354 175.900 -0.157 0.000 1.179 246 Y CA 1.076 59.078 58.100 -0.162 0.000 1.161 246 Y CB -1.824 36.534 38.460 -0.170 0.000 0.970 246 Y HN 0.272 nan 8.280 nan 0.000 0.511 247 G N -0.456 108.308 108.800 -0.060 0.000 2.421 247 G HA2 -0.313 3.648 3.960 0.001 0.000 0.216 247 G HA3 -0.313 3.648 3.960 0.001 0.000 0.216 247 G C 1.440 176.284 174.900 -0.093 0.000 1.171 247 G CA 1.283 46.329 45.100 -0.089 0.000 0.775 247 G HN 0.395 nan 8.290 nan 0.000 0.543 248 D N 0.382 120.707 120.400 -0.125 0.000 2.144 248 D HA -0.060 4.580 4.640 0.001 0.000 0.199 248 D C 2.462 178.748 176.300 -0.024 0.000 0.984 248 D CA 0.631 54.595 54.000 -0.059 0.000 0.834 248 D CB -0.177 40.625 40.800 0.003 0.000 0.955 248 D HN 0.404 nan 8.370 nan 0.000 0.465 249 I N -0.299 120.259 120.570 -0.019 0.000 2.339 249 I HA -0.136 4.034 4.170 0.001 0.000 0.245 249 I C 2.424 178.524 176.117 -0.029 0.000 1.096 249 I CA 0.281 61.576 61.300 -0.008 0.000 1.408 249 I CB -0.038 37.970 38.000 0.013 0.000 1.092 249 I HN 0.014 nan 8.210 nan 0.000 0.423 250 L N 0.557 121.757 121.223 -0.037 0.000 2.131 250 L HA -0.202 4.138 4.340 0.001 0.000 0.210 250 L C 2.809 179.635 176.870 -0.073 0.000 1.092 250 L CA 1.777 56.577 54.840 -0.067 0.000 0.759 250 L CB -0.642 41.370 42.059 -0.077 0.000 0.903 250 L HN 0.406 nan 8.230 nan 0.000 0.435 251 S N -1.025 114.637 115.700 -0.063 0.000 2.357 251 S HA -0.178 4.292 4.470 0.001 0.000 0.221 251 S C 1.484 176.053 174.600 -0.051 0.000 1.031 251 S CA 1.223 59.386 58.200 -0.062 0.000 0.982 251 S CB -0.448 62.713 63.200 -0.065 0.000 0.853 251 S HN 0.319 nan 8.310 nan 0.000 0.458 252 D N 1.484 121.859 120.400 -0.041 0.000 2.178 252 D HA 0.031 4.671 4.640 0.001 0.000 0.201 252 D C 1.842 178.119 176.300 -0.038 0.000 0.980 252 D CA 0.714 54.696 54.000 -0.031 0.000 0.842 252 D CB -0.268 40.520 40.800 -0.020 0.000 0.948 252 D HN 0.364 nan 8.370 nan 0.000 0.472 253 L N 0.396 121.588 121.223 -0.052 0.000 2.005 253 L HA -0.178 4.162 4.340 0.001 0.000 0.207 253 L C 1.716 178.528 176.870 -0.096 0.000 1.072 253 L CA 1.213 56.009 54.840 -0.074 0.000 0.744 253 L CB -0.177 41.831 42.059 -0.085 0.000 0.895 253 L HN -0.034 nan 8.230 nan 0.000 0.433 254 N N 0.048 118.691 118.700 -0.096 0.000 2.091 254 N HA -0.203 4.538 4.740 0.001 0.000 0.193 254 N C 1.912 177.383 175.510 -0.066 0.000 1.021 254 N CA 1.801 54.793 53.050 -0.097 0.000 0.862 254 N CB -0.474 37.964 38.487 -0.083 0.000 1.018 254 N HN 0.305 nan 8.380 nan 0.000 0.429 255 S N -0.288 115.388 115.700 -0.041 0.000 2.382 255 S HA -0.047 4.424 4.470 0.001 0.000 0.228 255 S C 2.042 176.640 174.600 -0.002 0.000 1.027 255 S CA 1.131 59.324 58.200 -0.011 0.000 0.991 255 S CB -0.671 62.526 63.200 -0.005 0.000 0.823 255 S HN 0.574 nan 8.310 nan 0.000 0.469 256 G N 1.622 110.407 108.800 -0.026 0.000 2.422 256 G HA2 -0.140 3.820 3.960 0.001 0.000 0.218 256 G HA3 -0.140 3.820 3.960 0.001 0.000 0.218 256 G C 1.328 176.206 174.900 -0.036 0.000 1.146 256 G CA 0.584 45.675 45.100 -0.016 0.000 0.769 256 G HN 0.430 nan 8.290 nan 0.000 0.547 257 L N 1.271 122.407 121.223 -0.145 0.000 2.027 257 L HA -0.091 4.250 4.340 0.001 0.000 0.206 257 L C 3.343 180.208 176.870 -0.008 0.000 1.074 257 L CA 1.598 56.280 54.840 -0.264 0.000 0.745 257 L CB -0.415 41.422 42.059 -0.370 0.000 0.898 257 L HN 0.443 nan 8.230 nan 0.000 0.433 258 S N -0.431 115.280 115.700 0.019 0.000 2.371 258 S HA -0.036 4.435 4.470 0.001 0.000 0.224 258 S C 1.621 176.308 174.600 0.146 0.000 1.029 258 S CA 0.865 59.114 58.200 0.081 0.000 0.978 258 S CB 0.027 63.264 63.200 0.063 0.000 0.833 258 S HN 0.340 nan 8.310 nan 0.000 0.466 259 A N -1.035 121.877 122.820 0.153 0.000 2.606 259 A HA 0.667 4.987 4.320 0.001 0.000 0.230 259 A C 1.588 179.319 177.584 0.244 0.000 1.279 259 A CA 0.573 52.761 52.037 0.253 0.000 1.010 259 A CB -0.305 18.809 19.000 0.190 0.000 1.271 259 A HN 1.521 nan 8.150 nan 0.000 0.584 260 G N 0.093 108.987 108.800 0.155 0.000 2.284 260 G HA2 -0.275 3.686 3.960 0.001 0.000 0.261 260 G HA3 -0.275 3.686 3.960 0.001 0.000 0.261 260 G C 0.816 175.775 174.900 0.099 0.000 0.997 260 G CA 1.445 46.624 45.100 0.131 0.000 0.621 260 G HN 1.959 nan 8.290 nan 0.000 0.534 261 S N -0.855 114.902 115.700 0.095 0.000 3.255 261 S HA 0.776 5.247 4.470 0.001 0.000 0.305 261 S C 0.546 175.173 174.600 0.045 0.000 1.067 261 S CA 0.027 58.262 58.200 0.057 0.000 0.966 261 S CB 1.142 64.370 63.200 0.046 0.000 1.366 261 S HN 1.428 nan 8.310 nan 0.000 0.717 262 L N -2.094 119.151 121.223 0.036 0.000 3.393 262 L HA 0.642 4.982 4.340 0.001 0.000 0.319 262 L C 0.889 177.798 176.870 0.066 0.000 1.309 262 L CA -0.331 54.532 54.840 0.039 0.000 0.962 262 L CB -0.084 41.990 42.059 0.025 0.000 1.391 262 L HN 0.779 nan 8.230 nan 0.000 0.607 263 G N 0.495 109.316 108.800 0.035 0.000 2.848 263 G HA2 0.112 4.073 3.960 0.001 0.000 0.208 263 G HA3 0.112 4.073 3.960 0.001 0.000 0.208 263 G C 1.085 175.996 174.900 0.019 0.000 1.152 263 G CA 0.306 45.413 45.100 0.013 0.000 0.789 263 G HN 0.417 nan 8.290 nan 0.000 0.531 264 L N 0.375 121.607 121.223 0.015 0.000 2.766 264 L HA 0.185 4.526 4.340 0.001 0.000 0.242 264 L C 0.260 177.153 176.870 0.038 0.000 1.136 264 L CA 0.040 54.883 54.840 0.005 0.000 0.933 264 L CB 0.463 42.506 42.059 -0.027 0.000 1.241 264 L HN -0.045 nan 8.230 nan 0.000 0.522 265 T N 2.497 117.077 114.554 0.043 0.000 2.780 265 T HA 0.357 4.708 4.350 0.001 0.000 0.294 265 T C -2.492 172.207 174.700 -0.002 0.000 0.949 265 T CA -1.223 60.889 62.100 0.020 0.000 1.074 265 T CB 1.355 70.227 68.868 0.007 0.000 0.910 265 T HN -0.097 nan 8.240 nan 0.000 0.501 266 P HA 0.488 nan 4.420 nan 0.000 0.296 266 P C -0.973 176.312 177.300 -0.025 0.000 1.301 266 P CA -0.762 62.332 63.100 -0.009 0.000 0.862 266 P CB 1.346 33.066 31.700 0.035 0.000 1.046 267 S N 1.213 116.881 115.700 -0.054 0.000 2.599 267 S HA 0.903 5.374 4.470 0.001 0.000 0.294 267 S C -1.174 173.360 174.600 -0.110 0.000 1.094 267 S CA -0.905 57.240 58.200 -0.090 0.000 0.931 267 S CB 1.611 64.734 63.200 -0.129 0.000 1.093 267 S HN 0.533 nan 8.310 nan 0.000 0.488 268 A N 2.162 124.861 122.820 -0.201 0.000 2.343 268 A HA 0.696 5.016 4.320 0.001 0.000 0.308 268 A C -0.870 176.385 177.584 -0.548 0.000 1.092 268 A CA -0.875 50.904 52.037 -0.430 0.000 0.751 268 A CB 0.864 19.704 19.000 -0.267 0.000 1.203 268 A HN 0.797 nan 8.150 nan 0.000 0.452 269 N N 2.366 120.653 118.700 -0.688 0.000 2.609 269 N HA 0.311 5.051 4.740 0.001 0.000 0.234 269 N C -1.206 173.886 175.510 -0.697 0.000 1.001 269 N CA -0.189 52.516 53.050 -0.575 0.000 0.926 269 N CB 1.201 39.446 38.487 -0.404 0.000 1.130 269 N HN 0.509 nan 8.380 nan 0.000 0.510 270 I N 1.483 121.585 120.570 -0.780 0.000 2.416 270 I HA 0.253 4.423 4.170 0.001 0.000 0.288 270 I C 1.248 176.788 176.117 -0.961 0.000 1.051 270 I CA -0.100 60.690 61.300 -0.850 0.000 1.375 270 I CB 0.962 38.359 38.000 -1.004 0.000 1.407 270 I HN 0.354 nan 8.210 nan 0.000 0.516 271 G N 3.982 112.420 108.800 -0.604 0.000 2.667 271 G HA2 0.241 4.202 3.960 0.001 0.000 0.310 271 G HA3 0.241 4.202 3.960 0.001 0.000 0.310 271 G C 0.798 175.628 174.900 -0.117 0.000 1.259 271 G CA -0.211 44.648 45.100 -0.401 0.000 1.019 271 G HN 0.593 nan 8.290 nan 0.000 0.496 272 H N -0.109 119.110 119.070 0.247 0.000 2.293 272 H HA -0.110 4.447 4.556 0.001 0.000 0.300 272 H C 2.219 177.677 175.328 0.217 0.000 1.082 272 H CA 2.146 58.385 56.048 0.319 0.000 1.308 272 H CB 0.346 30.280 29.762 0.287 0.000 1.375 272 H HN 0.624 nan 8.280 nan 0.000 0.495 273 K N -0.649 119.934 120.400 0.305 0.000 2.399 273 K HA 0.190 4.510 4.320 0.001 0.000 0.196 273 K C 0.463 177.189 176.600 0.211 0.000 1.103 273 K CA 0.050 56.480 56.287 0.239 0.000 0.986 273 K CB 0.734 33.352 32.500 0.195 0.000 0.952 273 K HN -0.062 nan 8.250 nan 0.000 0.541 274 I N 0.935 121.598 120.570 0.154 0.000 3.062 274 I HA 0.305 4.475 4.170 0.001 0.000 0.318 274 I C -0.358 175.745 176.117 -0.023 0.000 1.026 274 I CA -0.600 60.743 61.300 0.072 0.000 1.096 274 I CB 1.950 39.947 38.000 -0.004 0.000 1.348 274 I HN -0.006 nan 8.210 nan 0.000 0.543 275 S N 1.855 117.482 115.700 -0.122 0.000 2.570 275 S HA 0.586 5.057 4.470 0.001 0.000 0.286 275 S C -1.081 173.275 174.600 -0.406 0.000 1.143 275 S CA -0.531 57.454 58.200 -0.358 0.000 0.921 275 S CB 0.937 63.829 63.200 -0.514 0.000 1.108 275 S HN 0.342 nan 8.310 nan 0.000 0.456 276 I N 3.091 123.320 120.570 -0.568 0.000 2.441 276 I HA 0.541 4.712 4.170 0.001 0.000 0.295 276 I C -1.308 174.412 176.117 -0.662 0.000 0.994 276 I CA -0.645 60.396 61.300 -0.431 0.000 1.144 276 I CB 1.445 39.266 38.000 -0.298 0.000 1.314 276 I HN 0.493 nan 8.210 nan 0.000 0.445 277 F N 4.254 124.064 119.950 -0.233 0.000 2.427 277 F HA 0.419 4.947 4.527 0.002 0.000 0.348 277 F C 0.241 175.906 175.800 -0.225 0.000 1.125 277 F CA -0.562 57.311 58.000 -0.212 0.000 0.989 277 F CB 1.409 40.301 39.000 -0.179 0.000 1.165 277 F HN 0.458 nan 8.300 nan 0.000 0.442 278 E N 1.709 121.857 120.200 -0.087 0.000 2.416 278 E HA 0.873 5.224 4.350 0.001 0.000 0.273 278 E C -1.539 174.966 176.600 -0.158 0.000 0.935 278 E CA -1.559 54.751 56.400 -0.150 0.000 0.784 278 E CB 2.114 31.709 29.700 -0.176 0.000 1.301 278 E HN 0.524 nan 8.360 nan 0.000 0.454 279 A N 0.786 123.467 122.820 -0.233 0.000 2.304 279 A HA 0.430 4.750 4.320 0.001 0.000 0.301 279 A C 0.758 178.102 177.584 -0.399 0.000 1.132 279 A CA -0.444 51.390 52.037 -0.339 0.000 0.819 279 A CB 0.831 19.512 19.000 -0.532 0.000 1.094 279 A HN 0.780 nan 8.150 nan 0.000 0.492 280 V N -0.239 119.482 119.914 -0.321 0.000 3.647 280 V HA 0.152 4.273 4.120 0.001 0.000 0.279 280 V C 0.704 176.700 176.094 -0.164 0.000 1.314 280 V CA 0.758 62.934 62.300 -0.207 0.000 1.125 280 V CB -2.379 29.377 31.823 -0.113 0.000 0.907 280 V HN 0.928 nan 8.190 nan 0.000 0.434 281 H N 0.219 119.262 119.070 -0.044 0.000 2.581 281 H HA 0.761 5.318 4.556 0.001 0.000 0.369 281 H C 0.825 176.129 175.328 -0.040 0.000 1.351 281 H CA -0.124 55.899 56.048 -0.041 0.000 1.434 281 H CB 0.063 29.796 29.762 -0.047 0.000 1.558 281 H HN 0.219 nan 8.280 nan 0.000 0.608 282 G N -0.948 107.974 108.800 0.203 0.000 2.510 282 G HA2 0.251 4.212 3.960 0.001 0.000 0.280 282 G HA3 0.251 4.212 3.960 0.001 0.000 0.280 282 G C 0.280 175.264 174.900 0.140 0.000 1.386 282 G CA -0.359 44.806 45.100 0.108 0.000 1.047 282 G HN 0.658 nan 8.290 nan 0.000 0.527 283 S N -0.159 115.578 115.700 0.062 0.000 2.562 283 S HA 0.301 4.772 4.470 0.001 0.000 0.221 283 S C 1.528 176.142 174.600 0.022 0.000 0.975 283 S CA 0.671 58.898 58.200 0.045 0.000 0.918 283 S CB 0.048 63.261 63.200 0.022 0.000 0.772 283 S HN 1.803 nan 8.310 nan 0.000 0.531 284 A N 2.583 125.409 122.820 0.010 0.000 2.208 284 A HA -0.146 4.175 4.320 0.001 0.000 0.277 284 A C -0.506 177.067 177.584 -0.019 0.000 1.377 284 A CA 0.737 52.762 52.037 -0.020 0.000 0.758 284 A CB -1.353 17.611 19.000 -0.059 0.000 1.122 284 A HN 0.465 nan 8.150 nan 0.000 0.350 285 P HA -0.168 nan 4.420 nan 0.000 0.222 285 P C 0.832 178.125 177.300 -0.013 0.000 1.147 285 P CA 1.506 64.600 63.100 -0.008 0.000 0.790 285 P CB -0.027 31.670 31.700 -0.005 0.000 0.780 286 D N -0.928 119.462 120.400 -0.016 0.000 2.348 286 D HA -0.024 4.616 4.640 0.001 0.000 0.211 286 D C 1.505 177.792 176.300 -0.021 0.000 0.998 286 D CA 0.178 54.168 54.000 -0.017 0.000 0.873 286 D CB -0.415 40.375 40.800 -0.016 0.000 0.925 286 D HN 0.181 nan 8.370 nan 0.000 0.524 287 I N 0.754 121.307 120.570 -0.028 0.000 4.082 287 I HA 0.234 4.404 4.170 0.001 0.000 0.337 287 I C 0.279 176.376 176.117 -0.033 0.000 1.352 287 I CA -0.505 60.774 61.300 -0.035 0.000 1.097 287 I CB 0.274 38.243 38.000 -0.051 0.000 1.048 287 I HN -0.066 nan 8.210 nan 0.000 0.393 288 A N -0.021 122.784 122.820 -0.025 0.000 2.454 288 A HA 0.527 4.848 4.320 0.001 0.000 0.260 288 A C 1.492 179.065 177.584 -0.017 0.000 1.106 288 A CA 0.570 52.595 52.037 -0.021 0.000 0.780 288 A CB -0.461 18.530 19.000 -0.014 0.000 1.044 288 A HN 0.799 nan 8.150 nan 0.000 0.498 289 G N 1.750 110.539 108.800 -0.017 0.000 2.284 289 G HA2 -0.305 3.656 3.960 0.001 0.000 0.230 289 G HA3 -0.305 3.656 3.960 0.001 0.000 0.230 289 G C 0.817 175.708 174.900 -0.014 0.000 1.021 289 G CA 0.651 45.743 45.100 -0.014 0.000 0.619 289 G HN 0.737 nan 8.290 nan 0.000 0.510 290 Q N 0.149 119.939 119.800 -0.017 0.000 2.482 290 Q HA 0.322 4.662 4.340 0.001 0.000 0.209 290 Q C 0.929 176.919 176.000 -0.017 0.000 0.961 290 Q CA 0.582 56.376 55.803 -0.016 0.000 0.945 290 Q CB 0.220 28.947 28.738 -0.017 0.000 1.012 290 Q HN 0.509 nan 8.270 nan 0.000 0.515 291 D N -0.258 120.130 120.400 -0.020 0.000 2.873 291 D HA -0.163 4.478 4.640 0.001 0.000 0.228 291 D C -0.141 176.143 176.300 -0.028 0.000 1.122 291 D CA 0.848 54.837 54.000 -0.018 0.000 0.758 291 D CB -0.717 40.079 40.800 -0.006 0.000 1.094 291 D HN 0.343 nan 8.370 nan 0.000 0.434 292 K N -0.869 119.504 120.400 -0.045 0.000 2.373 292 K HA 0.457 4.778 4.320 0.001 0.000 0.200 292 K C 1.088 177.628 176.600 -0.100 0.000 1.054 292 K CA 0.237 56.486 56.287 -0.062 0.000 1.065 292 K CB 0.813 33.279 32.500 -0.055 0.000 0.886 292 K HN 0.241 nan 8.250 nan 0.000 0.546 293 A N 2.286 125.045 122.820 -0.101 0.000 2.504 293 A HA -0.006 4.315 4.320 0.001 0.000 0.242 293 A C 0.083 177.551 177.584 -0.194 0.000 1.100 293 A CA 0.286 52.236 52.037 -0.145 0.000 0.786 293 A CB 0.009 18.942 19.000 -0.112 0.000 1.050 293 A HN 0.253 nan 8.150 nan 0.000 0.512 294 N N 0.098 118.648 118.700 -0.250 0.000 2.623 294 N HA 0.318 5.058 4.740 0.001 0.000 0.256 294 N C -2.040 173.335 175.510 -0.225 0.000 1.045 294 N CA -2.114 50.746 53.050 -0.316 0.000 0.863 294 N CB 1.445 39.714 38.487 -0.364 0.000 1.182 294 N HN 0.197 nan 8.380 nan 0.000 0.523 295 P HA -0.126 nan 4.420 nan 0.000 0.221 295 P C 0.932 178.251 177.300 0.031 0.000 1.145 295 P CA 1.043 64.139 63.100 -0.005 0.000 0.795 295 P CB 0.227 31.976 31.700 0.081 0.000 0.775 296 T N 0.537 115.067 114.554 -0.040 0.000 2.649 296 T HA -0.256 4.094 4.350 0.001 0.000 0.268 296 T C 2.012 176.747 174.700 0.058 0.000 1.036 296 T CA 2.185 64.308 62.100 0.037 0.000 1.157 296 T CB -0.953 67.889 68.868 -0.044 0.000 0.861 296 T HN 0.174 nan 8.240 nan 0.000 0.445 297 A N 1.399 124.253 122.820 0.057 0.000 1.849 297 A HA -0.081 4.240 4.320 0.001 0.000 0.217 297 A C 2.294 179.916 177.584 0.062 0.000 1.202 297 A CA 1.820 53.916 52.037 0.098 0.000 0.629 297 A CB -1.070 18.089 19.000 0.266 0.000 0.834 297 A HN 0.401 nan 8.150 nan 0.000 0.447 298 L N -1.053 120.213 121.223 0.073 0.000 2.042 298 L HA -0.118 4.223 4.340 0.001 0.000 0.210 298 L C 2.205 179.082 176.870 0.012 0.000 1.076 298 L CA 1.673 56.512 54.840 -0.000 0.000 0.749 298 L CB -0.744 41.312 42.059 -0.006 0.000 0.893 298 L HN 0.298 nan 8.230 nan 0.000 0.432 299 L N -0.772 120.489 121.223 0.062 0.000 2.042 299 L HA -0.219 4.122 4.340 0.001 0.000 0.210 299 L C 2.403 179.341 176.870 0.113 0.000 1.076 299 L CA 1.809 56.713 54.840 0.107 0.000 0.749 299 L CB -0.844 41.310 42.059 0.159 0.000 0.893 299 L HN 0.297 nan 8.230 nan 0.000 0.432 300 L N -1.875 119.403 121.223 0.092 0.000 2.217 300 L HA -0.135 4.206 4.340 0.001 0.000 0.211 300 L C 2.320 179.235 176.870 0.075 0.000 1.107 300 L CA 0.795 55.688 54.840 0.088 0.000 0.783 300 L CB -0.467 41.640 42.059 0.080 0.000 0.919 300 L HN 0.161 nan 8.230 nan 0.000 0.442 301 S N -0.623 115.109 115.700 0.053 0.000 2.402 301 S HA -0.129 4.342 4.470 0.001 0.000 0.229 301 S C 2.186 176.786 174.600 -0.001 0.000 1.021 301 S CA 1.261 59.497 58.200 0.059 0.000 0.974 301 S CB -0.078 63.141 63.200 0.032 0.000 0.800 301 S HN 0.391 nan 8.310 nan 0.000 0.484 302 S N 1.327 117.031 115.700 0.007 0.000 2.356 302 S HA -0.022 4.449 4.470 0.001 0.000 0.223 302 S C 1.277 175.932 174.600 0.092 0.000 1.032 302 S CA 0.497 58.727 58.200 0.050 0.000 1.005 302 S CB -0.461 62.846 63.200 0.177 0.000 0.867 302 S HN 0.293 nan 8.310 nan 0.000 0.449 307 N N 0.282 118.953 118.700 -0.048 0.000 2.060 307 N HA -0.188 4.552 4.740 0.001 0.000 0.195 307 N C 0.943 176.473 175.510 0.033 0.000 1.028 307 N CA 1.492 54.542 53.050 0.001 0.000 0.861 307 N CB -0.463 38.044 38.487 0.033 0.000 1.029 307 N HN 0.520 nan 8.380 nan 0.000 0.428 311 L N 3.109 124.307 121.223 -0.042 0.000 2.912 311 L HA 0.145 4.485 4.340 0.001 0.000 0.246 311 L C 2.143 179.039 176.870 0.043 0.000 1.371 311 L CA 0.069 54.918 54.840 0.015 0.000 1.196 311 L CB -0.968 41.057 42.059 -0.057 0.000 1.596 311 L HN 0.060 nan 8.230 nan 0.000 0.429 312 T N -0.157 114.410 114.554 0.021 0.000 2.567 312 T HA -0.287 4.064 4.350 0.001 0.000 0.261 312 T C 1.740 176.444 174.700 0.006 0.000 1.123 312 T CA 2.244 64.349 62.100 0.008 0.000 1.166 312 T CB -0.249 68.618 68.868 -0.000 0.000 0.860 312 T HN 0.553 nan 8.240 nan 0.000 0.436 313 N N 0.826 119.524 118.700 -0.003 0.000 2.060 313 N HA -0.154 4.587 4.740 0.001 0.000 0.195 313 N C 1.743 177.182 175.510 -0.120 0.000 1.028 313 N CA 1.806 54.811 53.050 -0.074 0.000 0.861 313 N CB -0.705 37.710 38.487 -0.120 0.000 1.029 313 N HN 0.605 nan 8.380 nan 0.000 0.428 314 H N 0.748 119.771 119.070 -0.077 0.000 2.326 314 H HA 0.123 4.680 4.556 0.002 0.000 0.301 314 H C 2.152 177.411 175.328 -0.114 0.000 1.081 314 H CA 1.594 57.570 56.048 -0.119 0.000 1.334 314 H CB -0.261 29.394 29.762 -0.180 0.000 1.385 314 H HN 0.299 nan 8.280 nan 0.000 0.504 315 A N 1.061 123.904 122.820 0.037 0.000 1.851 315 A HA -0.234 4.087 4.320 0.001 0.000 0.216 315 A C 1.832 179.423 177.584 0.012 0.000 1.195 315 A CA 2.129 54.174 52.037 0.014 0.000 0.622 315 A CB -0.557 18.450 19.000 0.011 0.000 0.831 315 A HN 0.371 nan 8.150 nan 0.000 0.444 316 D N -0.811 119.588 120.400 -0.000 0.000 2.149 316 D HA -0.197 4.444 4.640 0.001 0.000 0.198 316 D C 2.007 178.300 176.300 -0.012 0.000 0.990 316 D CA 1.525 55.522 54.000 -0.005 0.000 0.839 316 D CB -0.457 40.334 40.800 -0.015 0.000 0.948 316 D HN 0.741 nan 8.370 nan 0.000 0.460 317 Q N 0.311 120.091 119.800 -0.033 0.000 2.020 317 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 317 Q C 2.229 178.219 176.000 -0.016 0.000 0.982 317 Q CA 1.122 56.899 55.803 -0.044 0.000 0.838 317 Q CB -0.108 28.576 28.738 -0.090 0.000 0.899 317 Q HN 0.298 nan 8.270 nan 0.000 0.423 318 I N 0.409 120.977 120.570 -0.003 0.000 2.676 318 I HA -0.206 3.964 4.170 0.001 0.000 0.259 318 I C 2.560 178.706 176.117 0.049 0.000 1.194 318 I CA 0.847 62.164 61.300 0.027 0.000 1.473 318 I CB -0.268 37.757 38.000 0.043 0.000 1.096 318 I HN 0.411 nan 8.210 nan 0.000 0.443 319 Q N 1.234 121.060 119.800 0.042 0.000 2.252 319 Q HA -0.122 4.218 4.340 0.001 0.000 0.195 319 Q C 1.964 177.987 176.000 0.039 0.000 0.974 319 Q CA 0.890 56.725 55.803 0.052 0.000 0.846 319 Q CB 0.004 28.775 28.738 0.055 0.000 0.943 319 Q HN 0.290 nan 8.270 nan 0.000 0.516 320 N N 0.507 119.222 118.700 0.025 0.000 2.036 320 N HA -0.144 4.596 4.740 0.001 0.000 0.195 320 N C 0.590 176.109 175.510 0.014 0.000 1.037 320 N CA 1.682 54.743 53.050 0.019 0.000 0.855 320 N CB -0.186 38.306 38.487 0.008 0.000 1.033 320 N HN 0.379 nan 8.380 nan 0.000 0.423 321 A N -0.647 122.175 122.820 0.005 0.000 2.710 321 A HA 0.583 4.904 4.320 0.001 0.000 0.253 321 A C 0.589 178.173 177.584 0.001 0.000 1.658 321 A CA 0.089 52.125 52.037 -0.002 0.000 0.851 321 A CB -0.395 18.598 19.000 -0.013 0.000 1.658 321 A HN 0.656 nan 8.150 nan 0.000 0.585 322 V N -2.904 117.001 119.914 -0.015 0.000 2.994 322 V HA -0.405 3.716 4.120 0.001 0.000 0.287 322 V C 1.638 177.721 176.094 -0.019 0.000 2.464 322 V CA 1.799 64.081 62.300 -0.030 0.000 2.170 322 V CB -2.489 29.328 31.823 -0.010 0.000 1.557 322 V HN 2.004 nan 8.190 nan 0.000 0.488 323 L N -2.892 118.311 121.223 -0.032 0.000 2.403 323 L HA -0.385 3.956 4.340 0.001 0.000 0.237 323 L C 2.254 179.175 176.870 0.085 0.000 1.138 323 L CA 2.968 57.828 54.840 0.034 0.000 0.841 323 L CB -2.065 40.095 42.059 0.169 0.000 0.979 323 L HN 0.917 nan 8.230 nan 0.000 0.435 324 S N -1.451 114.300 115.700 0.085 0.000 2.392 324 S HA -0.255 4.215 4.470 0.001 0.000 0.232 324 S C 1.932 176.572 174.600 0.067 0.000 1.041 324 S CA 2.211 60.462 58.200 0.084 0.000 1.026 324 S CB -0.413 62.829 63.200 0.069 0.000 0.845 324 S HN 0.712 nan 8.310 nan 0.000 0.465 325 T N 0.588 115.164 114.554 0.036 0.000 3.031 325 T HA 0.124 4.475 4.350 0.001 0.000 0.254 325 T C 1.656 176.360 174.700 0.008 0.000 1.060 325 T CA 0.834 62.947 62.100 0.022 0.000 1.135 325 T CB -0.199 68.673 68.868 0.007 0.000 0.896 325 T HN 0.514 nan 8.240 nan 0.000 0.472 326 I N 0.901 121.451 120.570 -0.033 0.000 2.830 326 I HA 0.314 4.485 4.170 0.001 0.000 0.263 326 I C 1.769 177.883 176.117 -0.006 0.000 1.230 326 I CA 0.960 62.207 61.300 -0.088 0.000 1.480 326 I CB -0.342 37.499 38.000 -0.264 0.000 1.095 326 I HN 0.089 nan 8.210 nan 0.000 0.455 327 A N 0.456 123.333 122.820 0.096 0.000 2.281 327 A HA 0.362 4.683 4.320 0.001 0.000 0.231 327 A C 0.633 178.296 177.584 0.132 0.000 1.317 327 A CA 0.099 52.255 52.037 0.199 0.000 0.959 327 A CB -0.986 18.150 19.000 0.227 0.000 0.900 327 A HN 0.406 nan 8.150 nan 0.000 0.497 328 S N 0.049 115.802 115.700 0.088 0.000 2.733 328 S HA 0.635 5.106 4.470 0.001 0.000 0.307 328 S C -0.092 174.541 174.600 0.056 0.000 1.127 328 S CA -0.002 58.241 58.200 0.072 0.000 1.097 328 S CB 1.218 64.452 63.200 0.056 0.000 1.003 328 S HN 1.596 nan 8.310 nan 0.000 0.477 329 G N 4.760 113.598 108.800 0.063 0.000 3.306 329 G HA2 0.010 3.971 3.960 0.001 0.000 0.672 329 G HA3 0.010 3.971 3.960 0.001 0.000 0.672 329 G C -2.816 172.125 174.900 0.068 0.000 1.212 329 G CA -1.023 44.109 45.100 0.053 0.000 1.150 329 G HN 0.417 nan 8.290 nan 0.000 0.509 330 P HA -0.049 nan 4.420 nan 0.000 0.228 330 P C 1.838 179.176 177.300 0.064 0.000 1.151 330 P CA 1.363 64.505 63.100 0.070 0.000 0.770 330 P CB 0.308 32.043 31.700 0.059 0.000 0.786 331 E N -0.685 119.548 120.200 0.055 0.000 2.150 331 E HA -0.124 4.226 4.350 0.001 0.000 0.193 331 E C 0.754 177.395 176.600 0.068 0.000 0.985 331 E CA 0.960 57.390 56.400 0.050 0.000 0.814 331 E CB -0.755 28.966 29.700 0.036 0.000 0.752 331 E HN 0.272 nan 8.360 nan 0.000 0.466 332 N N 1.044 119.794 118.700 0.083 0.000 2.376 332 N HA 0.080 4.820 4.740 0.001 0.000 0.279 332 N C 0.354 175.984 175.510 0.200 0.000 1.337 332 N CA -0.096 53.037 53.050 0.138 0.000 0.926 332 N CB -0.018 38.525 38.487 0.093 0.000 1.081 332 N HN 0.037 nan 8.380 nan 0.000 0.472 333 R N -1.567 119.133 120.500 0.333 0.000 3.672 333 R HA -0.135 4.205 4.340 0.001 0.000 0.560 333 R C -0.630 175.699 176.300 0.048 0.000 0.241 333 R CA 0.744 56.959 56.100 0.193 0.000 1.736 333 R CB -1.922 28.439 30.300 0.102 0.000 0.986 333 R HN 0.661 nan 8.270 nan 0.000 0.574 334 T N -1.104 113.380 114.554 -0.117 0.000 2.858 334 T HA 0.466 4.817 4.350 0.001 0.000 0.285 334 T C 1.440 176.082 174.700 -0.097 0.000 1.052 334 T CA -0.292 61.723 62.100 -0.141 0.000 1.009 334 T CB 1.694 70.395 68.868 -0.279 0.000 1.241 334 T HN 0.665 nan 8.240 nan 0.000 0.542 335 G N 1.093 109.843 108.800 -0.083 0.000 2.469 335 G HA2 -0.244 3.717 3.960 0.001 0.000 0.220 335 G HA3 -0.244 3.717 3.960 0.001 0.000 0.220 335 G C 1.115 175.978 174.900 -0.061 0.000 1.136 335 G CA 1.201 46.269 45.100 -0.054 0.000 0.759 335 G HN 0.901 nan 8.290 nan 0.000 0.562 336 D N 0.310 120.642 120.400 -0.114 0.000 2.348 336 D HA -0.057 4.584 4.640 0.001 0.000 0.216 336 D C 1.651 177.860 176.300 -0.151 0.000 0.970 336 D CA 0.408 54.331 54.000 -0.128 0.000 0.889 336 D CB -0.173 40.514 40.800 -0.189 0.000 0.912 336 D HN 0.402 nan 8.370 nan 0.000 0.524 337 L N -0.512 120.621 121.223 -0.151 0.000 3.202 337 L HA 0.453 4.794 4.340 0.001 0.000 0.278 337 L C 1.079 178.025 176.870 0.127 0.000 1.268 337 L CA -0.009 54.757 54.840 -0.123 0.000 1.034 337 L CB 0.503 42.361 42.059 -0.335 0.000 1.407 337 L HN 0.041 nan 8.230 nan 0.000 0.581 338 A N -0.547 122.333 122.820 0.100 0.000 4.109 338 A HA -0.200 4.120 4.320 0.001 0.000 0.250 338 A C 1.277 178.895 177.584 0.057 0.000 0.772 338 A CA 0.877 52.968 52.037 0.091 0.000 1.320 338 A CB -2.166 16.910 19.000 0.126 0.000 1.076 338 A HN 0.555 nan 8.150 nan 0.000 0.723 339 G N -1.288 107.542 108.800 0.049 0.000 2.794 339 G HA2 0.386 4.346 3.960 0.001 0.000 0.249 339 G HA3 0.386 4.346 3.960 0.001 0.000 0.249 339 G C 0.981 175.899 174.900 0.030 0.000 1.236 339 G CA 1.314 46.441 45.100 0.045 0.000 0.880 339 G HN 1.726 nan 8.290 nan 0.000 0.586 340 T N -3.180 111.397 114.554 0.039 0.000 3.003 340 T HA 0.573 4.924 4.350 0.001 0.000 0.261 340 T C 0.994 175.715 174.700 0.034 0.000 1.003 340 T CA 0.655 62.773 62.100 0.030 0.000 0.917 340 T CB 0.227 69.113 68.868 0.031 0.000 1.084 340 T HN 0.918 nan 8.240 nan 0.000 0.522 341 A N 1.805 124.658 122.820 0.056 0.000 2.366 341 A HA 0.616 4.937 4.320 0.001 0.000 0.249 341 A C 0.666 178.283 177.584 0.054 0.000 1.084 341 A CA -0.171 51.913 52.037 0.077 0.000 0.794 341 A CB 0.338 19.427 19.000 0.149 0.000 1.034 341 A HN 0.392 nan 8.150 nan 0.000 0.491 342 T N -0.644 113.946 114.554 0.060 0.000 2.881 342 T HA 0.301 4.651 4.350 0.001 0.000 0.278 342 T C 1.456 176.194 174.700 0.063 0.000 0.982 342 T CA 0.412 62.535 62.100 0.037 0.000 0.989 342 T CB 0.634 69.521 68.868 0.031 0.000 1.058 342 T HN 0.560 nan 8.240 nan 0.000 0.529 343 T N 1.968 116.537 114.554 0.025 0.000 2.720 343 T HA -0.092 4.258 4.350 0.001 0.000 0.268 343 T C 2.246 177.008 174.700 0.103 0.000 1.037 343 T CA 1.952 64.079 62.100 0.044 0.000 1.144 343 T CB -0.532 68.339 68.868 0.004 0.000 0.864 343 T HN 0.616 nan 8.240 nan 0.000 0.444 344 S N 1.627 117.368 115.700 0.068 0.000 2.354 344 S HA -0.152 4.319 4.470 0.001 0.000 0.219 344 S C 2.512 177.161 174.600 0.081 0.000 1.035 344 S CA 1.731 59.968 58.200 0.063 0.000 1.037 344 S CB -0.554 62.669 63.200 0.039 0.000 0.956 344 S HN 0.774 nan 8.310 nan 0.000 0.428 345 S N 0.835 116.586 115.700 0.085 0.000 2.423 345 S HA -0.042 4.428 4.470 0.001 0.000 0.231 345 S C 1.635 176.298 174.600 0.105 0.000 1.014 345 S CA 0.726 58.972 58.200 0.078 0.000 0.965 345 S CB -0.658 62.583 63.200 0.068 0.000 0.785 345 S HN 0.437 nan 8.310 nan 0.000 0.495 346 F N 3.671 123.624 119.950 0.005 0.000 2.146 346 F HA -0.066 4.465 4.527 0.007 0.000 0.298 346 F C 2.523 178.334 175.800 0.017 0.000 1.096 346 F CA 1.804 59.809 58.000 0.008 0.000 1.275 346 F CB -0.833 38.167 39.000 0.000 0.000 1.008 346 F HN 0.316 nan 8.300 nan 0.000 0.480 347 T N -0.385 114.255 114.554 0.144 0.000 2.737 347 T HA -0.201 4.149 4.350 0.001 0.000 0.265 347 T C 1.697 176.393 174.700 -0.007 0.000 1.038 347 T CA 1.466 63.608 62.100 0.069 0.000 1.144 347 T CB -0.693 68.240 68.868 0.108 0.000 0.866 347 T HN 0.523 nan 8.240 nan 0.000 0.434 348 E N 2.470 122.670 120.200 -0.000 0.000 2.072 348 E HA 0.042 4.392 4.350 0.001 0.000 0.190 348 E C 2.585 179.154 176.600 -0.053 0.000 0.982 348 E CA 0.944 57.336 56.400 -0.014 0.000 0.803 348 E CB -0.536 29.166 29.700 0.003 0.000 0.755 348 E HN 0.553 nan 8.360 nan 0.000 0.453 349 A N 1.705 124.476 122.820 -0.081 0.000 2.024 349 A HA -0.107 4.214 4.320 0.001 0.000 0.220 349 A C 2.482 179.950 177.584 -0.193 0.000 1.164 349 A CA 1.246 53.210 52.037 -0.122 0.000 0.643 349 A CB -0.671 18.253 19.000 -0.127 0.000 0.806 349 A HN 0.173 nan 8.150 nan 0.000 0.451 350 V N 0.177 119.932 119.914 -0.264 0.000 2.255 350 V HA -0.200 3.920 4.120 0.001 0.000 0.243 350 V C 2.367 178.393 176.094 -0.112 0.000 1.038 350 V CA 1.778 63.924 62.300 -0.257 0.000 1.008 350 V CB -0.492 31.153 31.823 -0.297 0.000 0.645 350 V HN 0.590 nan 8.190 nan 0.000 0.449 351 I N 0.043 120.576 120.570 -0.063 0.000 2.399 351 I HA -0.286 3.885 4.170 0.001 0.000 0.254 351 I C 2.533 178.635 176.117 -0.025 0.000 1.146 351 I CA 1.363 62.651 61.300 -0.020 0.000 1.412 351 I CB -0.585 37.419 38.000 0.006 0.000 1.076 351 I HN 0.372 nan 8.210 nan 0.000 0.432 352 K N 1.416 121.793 120.400 -0.039 0.000 2.009 352 K HA -0.160 4.161 4.320 0.001 0.000 0.210 352 K C 1.686 178.267 176.600 -0.031 0.000 1.049 352 K CA 1.217 57.485 56.287 -0.031 0.000 0.929 352 K CB -0.488 31.990 32.500 -0.036 0.000 0.714 352 K HN 0.476 nan 8.250 nan 0.000 0.440 353 R N 1.568 122.042 120.500 -0.043 0.000 2.363 353 R HA 0.123 4.463 4.340 0.001 0.000 0.236 353 R C 0.916 177.198 176.300 -0.030 0.000 0.966 353 R CA -0.271 55.808 56.100 -0.036 0.000 1.100 353 R CB -0.865 29.410 30.300 -0.041 0.000 1.125 353 R HN 0.012 nan 8.270 nan 0.000 0.514 354 L N 0.000 121.207 121.223 -0.026 0.000 2.949 354 L HA 0.000 4.341 4.340 0.001 0.000 0.249 354 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 354 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502