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 3gri_1_A DATA FIRST_RESID 2 DATA SEQUENCE KLIKNGKVLQ NGELQQADIL IDGKVIKQIA PAIEPSNGVD IIDAKGHFVS DATA SEQUENCE PGFVDVHVHL REPGGEYKET IETGTKAAAR GGFTTVCPXP NTRPVPDSVE DATA SEQUENCE HFEALQKLID DNAQVRVLPY ASITTRQLGK ELVDFPALVK EGAFAFTDDG DATA SEQUENCE VGVQTASXXY EGXIEAAKVN KAIVAHCEDN SLIYGGAXHE GKRSKELGIP DATA SEQUENCE GIPNICESVQ IARDVLLAEA AGCHYHVCHV STKESVRVIR DAKRAGIHVT DATA SEQUENCE AEVTPHHLLL TEDDIPGNNA IYKXNPPLRS TEDREALLEG LLDGTIDCIA DATA SEQUENCE TDHAPHARDE KAQPXEKAPF GIVGSETAFP LLYTHFVKNG DWTLQQLVDY DATA SEQUENCE LTIKPCETFN LEYGTLKENG YADLTIIDLD SEQEIKGEDF LSKADNTPFI DATA SEQUENCE GYKVYGNPIL TXVEGEVKFE G 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.592 176.600 -0.013 0.000 0.988 2 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 2 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 3 L N 3.969 125.183 121.223 -0.015 0.000 2.406 3 L HA 0.542 4.882 4.340 0.000 0.000 0.272 3 L C -1.237 175.623 176.870 -0.017 0.000 0.980 3 L CA -0.858 53.974 54.840 -0.014 0.000 0.831 3 L CB 1.249 43.301 42.059 -0.011 0.000 1.253 3 L HN 0.624 nan 8.230 nan 0.000 0.406 4 I N 5.407 125.965 120.570 -0.020 0.000 2.291 4 I HA 0.223 4.393 4.170 0.000 0.000 0.292 4 I C 0.025 176.133 176.117 -0.014 0.000 1.064 4 I CA -0.238 61.049 61.300 -0.022 0.000 1.269 4 I CB 0.670 38.650 38.000 -0.033 0.000 1.418 4 I HN 0.443 nan 8.210 nan 0.000 0.485 5 K N 5.792 126.186 120.400 -0.010 0.000 2.130 5 K HA 0.371 4.691 4.320 0.000 0.000 0.268 5 K C 0.155 176.755 176.600 -0.001 0.000 0.983 5 K CA -0.576 55.709 56.287 -0.005 0.000 0.893 5 K CB 0.994 33.491 32.500 -0.005 0.000 1.066 5 K HN 0.532 nan 8.250 nan 0.000 0.450 6 N N -0.664 118.036 118.700 0.001 0.000 2.979 6 N HA -0.122 4.619 4.740 0.000 0.000 0.234 6 N C 0.055 175.571 175.510 0.010 0.000 0.938 6 N CA 1.184 54.235 53.050 0.002 0.000 0.961 6 N CB -1.490 36.994 38.487 -0.005 0.000 1.089 6 N HN 0.838 nan 8.380 nan 0.000 0.576 7 G N 0.180 108.990 108.800 0.016 0.000 2.572 7 G HA2 0.484 4.444 3.960 0.000 0.000 0.261 7 G HA3 0.484 4.444 3.960 0.000 0.000 0.261 7 G C -0.081 174.852 174.900 0.055 0.000 1.197 7 G CA -0.265 44.855 45.100 0.032 0.000 0.870 7 G HN 0.090 nan 8.290 nan 0.000 0.548 8 K N -0.588 119.877 120.400 0.109 0.000 2.207 8 K HA 0.539 4.859 4.320 0.000 0.000 0.255 8 K C -0.396 176.346 176.600 0.236 0.000 0.941 8 K CA -0.680 55.698 56.287 0.153 0.000 0.825 8 K CB 2.315 34.918 32.500 0.172 0.000 1.119 8 K HN 0.430 nan 8.250 nan 0.000 0.430 9 V N -0.074 119.956 119.914 0.194 0.000 2.960 9 V HA 0.544 4.665 4.120 0.000 0.000 0.315 9 V C -0.515 175.707 176.094 0.213 0.000 1.087 9 V CA -1.258 61.177 62.300 0.225 0.000 0.982 9 V CB 1.439 33.331 31.823 0.114 0.000 1.039 9 V HN 0.614 nan 8.190 nan 0.000 0.437 10 L N 2.732 124.104 121.223 0.248 0.000 2.281 10 L HA 0.666 5.006 4.340 0.000 0.000 0.285 10 L C 0.573 177.500 176.870 0.095 0.000 1.074 10 L CA 0.378 55.306 54.840 0.147 0.000 0.817 10 L CB 0.932 43.085 42.059 0.157 0.000 1.168 10 L HN 1.042 nan 8.230 nan 0.000 0.434 11 Q N 2.988 122.825 119.800 0.062 0.000 2.347 11 Q HA 0.412 4.752 4.340 0.000 0.000 0.265 11 Q C 0.143 176.161 176.000 0.029 0.000 1.024 11 Q CA -0.211 55.618 55.803 0.044 0.000 0.731 11 Q CB 1.080 29.841 28.738 0.038 0.000 1.245 11 Q HN 0.942 nan 8.270 nan 0.000 0.472 12 N N 0.760 119.474 118.700 0.025 0.000 3.084 12 N HA -0.236 4.504 4.740 0.000 0.000 0.197 12 N C 0.921 176.436 175.510 0.009 0.000 0.452 12 N CA 2.276 55.334 53.050 0.013 0.000 1.891 12 N CB -1.088 37.404 38.487 0.009 0.000 1.456 12 N HN 1.107 nan 8.380 nan 0.000 0.380 13 G N 0.170 108.973 108.800 0.006 0.000 4.921 13 G HA2 0.589 4.549 3.960 0.000 0.000 0.248 13 G HA3 0.589 4.549 3.960 0.000 0.000 0.248 13 G C -0.824 174.075 174.900 -0.000 0.000 1.026 13 G CA 0.828 45.928 45.100 -0.000 0.000 0.825 13 G HN 0.787 nan 8.290 nan 0.000 0.538 14 E N 0.215 120.418 120.200 0.005 0.000 2.390 14 E HA 0.722 5.072 4.350 0.000 0.000 0.277 14 E C -1.237 175.370 176.600 0.011 0.000 0.939 14 E CA -0.857 55.546 56.400 0.004 0.000 0.769 14 E CB 1.267 30.973 29.700 0.010 0.000 1.251 14 E HN 0.237 nan 8.360 nan 0.000 0.450 15 L N 1.656 122.883 121.223 0.007 0.000 2.326 15 L HA 0.534 4.874 4.340 0.000 0.000 0.278 15 L C 0.337 177.236 176.870 0.049 0.000 1.092 15 L CA -0.299 54.561 54.840 0.032 0.000 0.810 15 L CB 1.295 43.365 42.059 0.019 0.000 1.153 15 L HN 0.675 nan 8.230 nan 0.000 0.439 16 Q N 2.352 122.194 119.800 0.070 0.000 2.359 16 Q HA 0.235 4.575 4.340 0.000 0.000 0.274 16 Q C -1.133 174.904 176.000 0.061 0.000 1.074 16 Q CA -0.809 55.027 55.803 0.055 0.000 0.810 16 Q CB 2.979 31.743 28.738 0.044 0.000 1.342 16 Q HN 0.490 nan 8.270 nan 0.000 0.427 17 Q N 1.244 121.070 119.800 0.044 0.000 2.286 17 Q HA 0.351 4.692 4.340 0.000 0.000 0.290 17 Q C -1.479 174.541 176.000 0.033 0.000 1.049 17 Q CA 0.320 56.145 55.803 0.037 0.000 0.923 17 Q CB 0.421 29.173 28.738 0.024 0.000 1.183 17 Q HN 0.625 nan 8.270 nan 0.000 0.383 18 A N 4.508 127.347 122.820 0.031 0.000 2.530 18 A HA 0.349 4.669 4.320 0.000 0.000 0.297 18 A C -1.783 175.810 177.584 0.015 0.000 1.059 18 A CA -0.911 51.140 52.037 0.023 0.000 0.782 18 A CB 1.454 20.472 19.000 0.029 0.000 1.301 18 A HN 0.778 nan 8.150 nan 0.000 0.394 19 D N 0.800 121.205 120.400 0.008 0.000 2.253 19 D HA 0.687 5.327 4.640 0.000 0.000 0.249 19 D C -0.337 175.962 176.300 -0.002 0.000 1.049 19 D CA 0.274 54.274 54.000 0.002 0.000 0.929 19 D CB 1.336 42.136 40.800 0.000 0.000 1.176 19 D HN 0.443 nan 8.370 nan 0.000 0.437 20 I N 1.858 122.423 120.570 -0.008 0.000 2.439 20 I HA 0.250 4.420 4.170 0.000 0.000 0.285 20 I C -0.721 175.389 176.117 -0.012 0.000 1.021 20 I CA -0.700 60.594 61.300 -0.011 0.000 1.091 20 I CB 1.773 39.762 38.000 -0.018 0.000 1.242 20 I HN 0.047 nan 8.210 nan 0.000 0.439 21 L N 7.425 128.643 121.223 -0.009 0.000 2.275 21 L HA 0.592 4.932 4.340 0.000 0.000 0.288 21 L C -0.855 176.010 176.870 -0.008 0.000 1.046 21 L CA -0.439 54.396 54.840 -0.009 0.000 0.805 21 L CB 1.114 43.169 42.059 -0.007 0.000 1.193 21 L HN 0.519 nan 8.230 nan 0.000 0.426 22 I N 4.187 124.753 120.570 -0.008 0.000 2.406 22 I HA 0.269 4.439 4.170 0.000 0.000 0.290 22 I C -0.872 175.243 176.117 -0.002 0.000 0.999 22 I CA -0.334 60.963 61.300 -0.004 0.000 1.124 22 I CB 1.794 39.791 38.000 -0.005 0.000 1.289 22 I HN 0.456 nan 8.210 nan 0.000 0.441 23 D N 5.182 125.582 120.400 0.000 0.000 2.464 23 D HA 0.513 5.154 4.640 0.000 0.000 0.243 23 D C 0.620 176.925 176.300 0.009 0.000 1.104 23 D CA 0.735 54.736 54.000 0.001 0.000 0.883 23 D CB 0.850 41.648 40.800 -0.004 0.000 1.050 23 D HN 0.761 nan 8.370 nan 0.000 0.524 24 G N 4.515 113.322 108.800 0.012 0.000 2.950 24 G HA2 -0.371 3.589 3.960 0.000 0.000 0.299 24 G HA3 -0.371 3.589 3.960 0.000 0.000 0.299 24 G C 0.987 175.910 174.900 0.039 0.000 1.310 24 G CA 0.538 45.651 45.100 0.021 0.000 0.994 24 G HN 0.503 nan 8.290 nan 0.000 0.575 25 K N -0.128 120.312 120.400 0.066 0.000 2.354 25 K HA 0.506 4.826 4.320 0.000 0.000 0.194 25 K C 0.570 177.271 176.600 0.168 0.000 1.045 25 K CA 0.439 56.806 56.287 0.134 0.000 1.026 25 K CB 1.191 33.810 32.500 0.200 0.000 0.866 25 K HN 0.278 nan 8.250 nan 0.000 0.530 26 V N 1.988 121.942 119.914 0.067 0.000 3.019 26 V HA 0.346 4.466 4.120 0.000 0.000 0.317 26 V C -0.306 175.792 176.094 0.007 0.000 1.094 26 V CA -1.258 61.047 62.300 0.008 0.000 1.000 26 V CB 1.952 33.732 31.823 -0.071 0.000 1.060 26 V HN 0.147 nan 8.190 nan 0.000 0.443 27 I N 0.199 120.767 120.570 -0.004 0.000 2.396 27 I HA 0.478 4.648 4.170 0.000 0.000 0.292 27 I C 0.814 176.922 176.117 -0.015 0.000 0.999 27 I CA 0.074 61.370 61.300 -0.005 0.000 1.310 27 I CB 0.949 38.947 38.000 -0.003 0.000 1.404 27 I HN 0.587 nan 8.210 nan 0.000 0.496 28 K N 3.605 123.998 120.400 -0.012 0.000 2.128 28 K HA 0.209 4.529 4.320 0.000 0.000 0.202 28 K C 0.665 177.258 176.600 -0.012 0.000 1.050 28 K CA 1.507 57.786 56.287 -0.014 0.000 0.966 28 K CB 0.177 32.671 32.500 -0.011 0.000 0.759 28 K HN 0.867 nan 8.250 nan 0.000 0.454 29 Q N 0.274 120.069 119.800 -0.009 0.000 2.435 29 Q HA 0.533 4.874 4.340 0.000 0.000 0.282 29 Q C -1.458 174.539 176.000 -0.004 0.000 1.020 29 Q CA -0.707 55.092 55.803 -0.007 0.000 0.820 29 Q CB 1.110 29.845 28.738 -0.005 0.000 1.436 29 Q HN 0.247 nan 8.270 nan 0.000 0.395 30 I N 1.350 121.919 120.570 -0.001 0.000 2.411 30 I HA 0.776 4.946 4.170 0.000 0.000 0.284 30 I C -0.092 176.027 176.117 0.005 0.000 1.012 30 I CA -0.957 60.344 61.300 0.002 0.000 1.119 30 I CB 1.760 39.764 38.000 0.006 0.000 1.261 30 I HN 0.847 nan 8.210 nan 0.000 0.448 31 A N 6.955 129.778 122.820 0.005 0.000 2.422 31 A HA 0.737 5.057 4.320 0.000 0.000 0.302 31 A C -2.226 175.362 177.584 0.007 0.000 1.041 31 A CA -1.624 50.416 52.037 0.005 0.000 0.708 31 A CB 1.515 20.517 19.000 0.002 0.000 1.257 31 A HN 0.439 nan 8.150 nan 0.000 0.414 32 P HA -0.199 nan 4.420 nan 0.000 0.222 32 P C 0.481 177.785 177.300 0.007 0.000 1.155 32 P CA 2.759 65.865 63.100 0.010 0.000 0.890 32 P CB 0.254 31.959 31.700 0.009 0.000 0.790 33 A N -2.743 120.080 122.820 0.005 0.000 2.572 33 A HA 0.714 5.034 4.320 0.000 0.000 0.295 33 A C -1.205 176.380 177.584 0.001 0.000 1.072 33 A CA -0.034 52.005 52.037 0.003 0.000 0.691 33 A CB 1.320 20.322 19.000 0.002 0.000 1.291 33 A HN 0.040 nan 8.150 nan 0.000 0.404 34 I N -0.453 120.117 120.570 -0.000 0.000 2.702 34 I HA 0.843 5.013 4.170 0.000 0.000 0.287 34 I C -0.363 175.752 176.117 -0.002 0.000 1.342 34 I CA 0.076 61.375 61.300 -0.002 0.000 1.063 34 I CB 0.495 38.493 38.000 -0.002 0.000 1.331 34 I HN 1.628 nan 8.210 nan 0.000 0.427 35 E N 4.991 125.189 120.200 -0.002 0.000 2.331 35 E HA 0.784 5.134 4.350 0.000 0.000 0.272 35 E C -2.387 174.211 176.600 -0.004 0.000 1.036 35 E CA -1.236 55.163 56.400 -0.003 0.000 0.864 35 E CB 0.032 29.730 29.700 -0.002 0.000 1.035 35 E HN 0.955 nan 8.360 nan 0.000 0.408 36 P HA 0.567 nan 4.420 nan 0.000 0.274 36 P C 0.269 177.567 177.300 -0.004 0.000 1.246 36 P CA 0.378 63.475 63.100 -0.005 0.000 0.795 36 P CB 1.499 33.195 31.700 -0.006 0.000 1.006 37 S N 0.367 116.064 115.700 -0.005 0.000 4.150 37 S HA 0.337 4.807 4.470 0.000 0.000 0.193 37 S C 0.080 174.678 174.600 -0.004 0.000 1.010 37 S CA -0.027 58.171 58.200 -0.004 0.000 1.650 37 S CB -0.367 62.830 63.200 -0.004 0.000 0.823 37 S HN 0.524 nan 8.310 nan 0.000 0.794 38 N N -0.052 118.646 118.700 -0.004 0.000 2.362 38 N HA 0.499 5.240 4.740 0.000 0.000 0.298 38 N C 0.256 175.764 175.510 -0.005 0.000 1.048 38 N CA 0.716 53.764 53.050 -0.004 0.000 0.858 38 N CB 1.206 39.691 38.487 -0.004 0.000 1.218 38 N HN 1.325 nan 8.380 nan 0.000 0.488 39 G N 1.438 110.235 108.800 -0.005 0.000 2.221 39 G HA2 -0.212 3.748 3.960 0.000 0.000 0.265 39 G HA3 -0.212 3.748 3.960 0.000 0.000 0.265 39 G C -0.373 174.523 174.900 -0.007 0.000 1.041 39 G CA 0.438 45.534 45.100 -0.006 0.000 0.807 39 G HN 0.517 nan 8.290 nan 0.000 0.502 40 V N 0.632 120.542 119.914 -0.007 0.000 2.427 40 V HA 0.514 4.634 4.120 0.000 0.000 0.268 40 V C 0.943 177.031 176.094 -0.010 0.000 1.046 40 V CA 0.200 62.495 62.300 -0.008 0.000 0.970 40 V CB 0.412 32.230 31.823 -0.008 0.000 1.001 40 V HN 0.677 nan 8.190 nan 0.000 0.476 41 D N 5.453 125.846 120.400 -0.012 0.000 2.351 41 D HA 0.588 5.229 4.640 0.000 0.000 0.251 41 D C -0.260 176.030 176.300 -0.017 0.000 1.137 41 D CA -0.299 53.692 54.000 -0.015 0.000 0.879 41 D CB 0.782 41.572 40.800 -0.017 0.000 1.181 41 D HN 0.598 nan 8.370 nan 0.000 0.448 42 I N 0.450 121.010 120.570 -0.018 0.000 2.354 42 I HA 0.579 4.750 4.170 0.000 0.000 0.292 42 I C 0.517 176.621 176.117 -0.022 0.000 0.989 42 I CA -0.622 60.667 61.300 -0.018 0.000 1.188 42 I CB 1.609 39.600 38.000 -0.014 0.000 1.342 42 I HN 0.627 nan 8.210 nan 0.000 0.457 43 I N 3.534 124.090 120.570 -0.023 0.000 2.410 43 I HA 0.498 4.668 4.170 0.000 0.000 0.286 43 I C -0.795 175.311 176.117 -0.018 0.000 1.009 43 I CA -0.660 60.624 61.300 -0.027 0.000 1.111 43 I CB 1.484 39.462 38.000 -0.036 0.000 1.262 43 I HN 0.571 nan 8.210 nan 0.000 0.443 44 D N 4.797 125.190 120.400 -0.012 0.000 2.396 44 D HA 0.671 5.311 4.640 0.000 0.000 0.225 44 D C 1.051 177.363 176.300 0.020 0.000 1.121 44 D CA 0.454 54.455 54.000 0.001 0.000 0.853 44 D CB 1.896 42.697 40.800 0.002 0.000 1.043 44 D HN 0.716 nan 8.370 nan 0.000 0.500 45 A N 4.083 126.919 122.820 0.027 0.000 2.119 45 A HA -0.023 4.297 4.320 0.000 0.000 0.216 45 A C 0.968 178.632 177.584 0.133 0.000 1.152 45 A CA 0.444 52.523 52.037 0.072 0.000 0.708 45 A CB -0.365 18.660 19.000 0.041 0.000 0.805 45 A HN 0.754 nan 8.150 nan 0.000 0.460 46 K N -2.334 118.089 120.400 0.038 0.000 3.096 46 K HA -0.219 4.101 4.320 0.000 0.000 0.266 46 K C 0.820 177.295 176.600 -0.208 0.000 1.043 46 K CA 0.350 56.612 56.287 -0.041 0.000 0.758 46 K CB -2.324 30.183 32.500 0.010 0.000 1.260 46 K HN 1.550 nan 8.250 nan 0.000 0.481 47 G N -0.741 107.984 108.800 -0.125 0.000 2.199 47 G HA2 -0.340 3.620 3.960 0.000 0.000 0.254 47 G HA3 -0.340 3.620 3.960 0.000 0.000 0.254 47 G C 0.101 174.930 174.900 -0.118 0.000 0.982 47 G CA 0.694 45.714 45.100 -0.133 0.000 0.632 47 G HN 0.645 nan 8.290 nan 0.000 0.529 48 H N -0.620 118.484 119.070 0.056 0.000 2.671 48 H HA 0.486 5.042 4.556 0.000 0.000 0.372 48 H C 0.494 175.892 175.328 0.115 0.000 1.227 48 H CA 0.206 56.303 56.048 0.082 0.000 1.426 48 H CB 0.542 30.330 29.762 0.043 0.000 1.480 48 H HN 0.302 nan 8.280 nan 0.000 0.611 49 F N 1.737 121.771 119.950 0.140 0.000 2.456 49 F HA 0.331 4.859 4.527 0.001 0.000 0.358 49 F C -0.800 175.009 175.800 0.015 0.000 1.095 49 F CA -0.769 57.269 58.000 0.063 0.000 1.216 49 F CB 0.457 39.495 39.000 0.063 0.000 1.125 49 F HN 0.133 nan 8.300 nan 0.000 0.549 50 V N 6.314 125.963 119.914 -0.442 0.000 2.328 50 V HA 0.280 4.400 4.120 0.000 0.000 0.278 50 V C -0.138 175.480 176.094 -0.794 0.000 1.021 50 V CA -0.454 61.515 62.300 -0.552 0.000 0.838 50 V CB 0.867 32.566 31.823 -0.208 0.000 0.999 50 V HN 0.846 nan 8.190 nan 0.000 0.447 51 S N 6.975 122.096 115.700 -0.964 0.000 2.578 51 S HA 0.683 5.153 4.470 0.000 0.000 0.301 51 S C -2.658 171.731 174.600 -0.353 0.000 1.091 51 S CA -1.777 56.039 58.200 -0.639 0.000 1.032 51 S CB 2.008 64.807 63.200 -0.668 0.000 1.064 51 S HN 0.542 nan 8.310 nan 0.000 0.508 52 P HA 0.139 nan 4.420 nan 0.000 0.267 52 P C 0.229 177.393 177.300 -0.226 0.000 1.200 52 P CA 0.045 63.083 63.100 -0.104 0.000 0.772 52 P CB -0.153 31.563 31.700 0.028 0.000 0.855 53 G N 2.282 110.943 108.800 -0.232 0.000 2.414 53 G HA2 0.208 4.168 3.960 0.000 0.000 0.236 53 G HA3 0.208 4.168 3.960 0.000 0.000 0.236 53 G C -0.364 174.405 174.900 -0.218 0.000 1.293 53 G CA -0.331 44.553 45.100 -0.361 0.000 0.869 53 G HN 0.218 nan 8.290 nan 0.000 0.556 54 F N 0.335 120.155 119.950 -0.216 0.000 2.410 54 F HA 0.409 4.936 4.527 0.001 0.000 0.334 54 F C 0.621 176.492 175.800 0.118 0.000 1.134 54 F CA -1.046 56.839 58.000 -0.192 0.000 1.227 54 F CB 1.159 39.677 39.000 -0.804 0.000 1.194 54 F HN 0.137 nan 8.300 nan 0.000 0.571 55 V N 1.918 122.110 119.914 0.464 0.000 2.444 55 V HA 0.269 4.389 4.120 0.000 0.000 0.294 55 V C -0.920 175.393 176.094 0.364 0.000 1.022 55 V CA -0.734 61.767 62.300 0.335 0.000 0.850 55 V CB 1.660 33.616 31.823 0.222 0.000 0.992 55 V HN 0.608 nan 8.190 nan 0.000 0.426 56 D N 3.344 123.837 120.400 0.155 0.000 2.414 56 D HA 0.285 4.925 4.640 0.000 0.000 0.232 56 D C 0.679 176.899 176.300 -0.133 0.000 1.070 56 D CA -0.306 53.655 54.000 -0.065 0.000 0.839 56 D CB 2.158 42.621 40.800 -0.562 0.000 1.079 56 D HN 0.412 nan 8.370 nan 0.000 0.521 57 V N 1.934 121.824 119.914 -0.040 0.000 3.573 57 V HA 0.208 4.328 4.120 0.000 0.000 0.270 57 V C 0.354 176.482 176.094 0.057 0.000 1.221 57 V CA 0.446 62.668 62.300 -0.129 0.000 1.163 57 V CB -0.933 30.861 31.823 -0.049 0.000 0.847 57 V HN 0.594 nan 8.190 nan 0.000 0.468 58 H N 0.219 119.247 119.070 -0.069 0.000 3.021 58 H HA 0.639 5.196 4.556 0.000 0.000 0.293 58 H C -1.062 174.162 175.328 -0.173 0.000 1.244 58 H CA -0.286 55.701 56.048 -0.101 0.000 1.596 58 H CB 1.495 31.229 29.762 -0.046 0.000 1.720 58 H HN 0.333 nan 8.280 nan 0.000 0.537 59 V N 1.092 120.956 119.914 -0.085 0.000 3.102 59 V HA 0.545 4.665 4.120 0.000 0.000 0.312 59 V C -0.961 174.967 176.094 -0.276 0.000 1.135 59 V CA -0.838 61.407 62.300 -0.090 0.000 1.022 59 V CB 2.432 34.169 31.823 -0.143 0.000 1.056 59 V HN 0.678 nan 8.190 nan 0.000 0.436 60 H N 3.181 122.292 119.070 0.068 0.000 2.638 60 H HA 0.521 5.078 4.556 0.000 0.000 0.317 60 H C 0.134 175.459 175.328 -0.005 0.000 1.006 60 H CA -0.347 55.699 56.048 -0.003 0.000 1.222 60 H CB 2.121 31.860 29.762 -0.039 0.000 1.419 60 H HN 0.629 nan 8.280 nan 0.000 0.489 61 L N 2.046 123.287 121.223 0.030 0.000 2.529 61 L HA 0.000 4.341 4.340 0.000 0.000 0.223 61 L C 1.215 178.067 176.870 -0.029 0.000 1.113 61 L CA 0.144 54.977 54.840 -0.012 0.000 0.861 61 L CB 0.119 42.140 42.059 -0.063 0.000 1.012 61 L HN 0.537 nan 8.230 nan 0.000 0.461 62 R N -0.733 119.752 120.500 -0.025 0.000 2.991 62 R HA -0.255 4.085 4.340 0.000 0.000 0.236 62 R C 0.709 176.976 176.300 -0.055 0.000 0.788 62 R CA 1.796 57.857 56.100 -0.064 0.000 1.764 62 R CB -1.204 29.017 30.300 -0.133 0.000 1.289 62 R HN 0.481 nan 8.270 nan 0.000 0.583 63 E N 4.178 124.347 120.200 -0.052 0.000 2.316 63 E HA 0.232 4.582 4.350 0.000 0.000 0.275 63 E C -2.054 174.511 176.600 -0.058 0.000 1.029 63 E CA -1.604 54.770 56.400 -0.044 0.000 0.871 63 E CB 1.026 30.702 29.700 -0.039 0.000 1.022 63 E HN 0.063 nan 8.360 nan 0.000 0.418 64 P HA 0.234 nan 4.420 nan 0.000 0.281 64 P C 0.427 177.709 177.300 -0.030 0.000 1.249 64 P CA 0.323 63.399 63.100 -0.040 0.000 0.810 64 P CB 1.528 33.198 31.700 -0.049 0.000 1.008 65 G N 1.371 110.169 108.800 -0.003 0.000 2.397 65 G HA2 -0.171 3.789 3.960 0.000 0.000 0.211 65 G HA3 -0.171 3.789 3.960 0.000 0.000 0.211 65 G C 0.644 175.582 174.900 0.063 0.000 1.077 65 G CA -0.009 45.103 45.100 0.020 0.000 0.649 65 G HN 0.886 nan 8.290 nan 0.000 0.511 66 G N 0.182 108.999 108.800 0.028 0.000 4.547 66 G HA2 0.560 4.520 3.960 0.000 0.000 0.301 66 G HA3 0.560 4.520 3.960 0.000 0.000 0.301 66 G C 0.592 175.451 174.900 -0.069 0.000 1.240 66 G CA 0.851 45.951 45.100 0.001 0.000 0.970 66 G HN 0.355 nan 8.290 nan 0.000 0.574 67 E N -0.015 120.212 120.200 0.045 0.000 2.209 67 E HA -0.208 4.143 4.350 0.000 0.000 0.196 67 E C 1.766 178.394 176.600 0.046 0.000 0.993 67 E CA 1.341 57.760 56.400 0.031 0.000 0.819 67 E CB -0.336 29.398 29.700 0.056 0.000 0.745 67 E HN 0.856 nan 8.360 nan 0.000 0.477 68 Y N -0.104 120.195 120.300 -0.002 0.000 2.439 68 Y HA 0.057 4.607 4.550 0.000 0.000 0.292 68 Y C 1.530 177.433 175.900 0.004 0.000 1.130 68 Y CA 0.643 58.745 58.100 0.004 0.000 1.254 68 Y CB -0.046 38.418 38.460 0.007 0.000 1.000 68 Y HN -0.150 nan 8.280 nan 0.000 0.554 69 K N -0.069 119.933 120.400 -0.663 0.000 2.098 69 K HA 0.071 4.391 4.320 0.000 0.000 0.203 69 K C 0.037 176.492 176.600 -0.240 0.000 1.051 69 K CA 1.167 57.142 56.287 -0.519 0.000 0.957 69 K CB 0.212 32.347 32.500 -0.608 0.000 0.738 69 K HN 0.219 nan 8.250 nan 0.000 0.447 70 E N -0.202 119.888 120.200 -0.182 0.000 2.388 70 E HA 0.105 4.455 4.350 0.000 0.000 0.281 70 E C -1.628 174.935 176.600 -0.062 0.000 1.046 70 E CA -0.479 55.868 56.400 -0.088 0.000 0.825 70 E CB 1.465 31.122 29.700 -0.073 0.000 1.243 70 E HN 0.119 nan 8.360 nan 0.000 0.438 71 T N 0.097 114.630 114.554 -0.035 0.000 2.940 71 T HA 0.490 4.840 4.350 0.000 0.000 0.288 71 T C 1.394 176.071 174.700 -0.039 0.000 1.045 71 T CA -0.723 61.359 62.100 -0.031 0.000 1.018 71 T CB 0.796 69.654 68.868 -0.016 0.000 1.151 71 T HN 0.482 nan 8.240 nan 0.000 0.529 72 I N 0.456 120.999 120.570 -0.045 0.000 2.208 72 I HA -0.160 4.010 4.170 0.000 0.000 0.245 72 I C 2.810 178.894 176.117 -0.055 0.000 1.097 72 I CA 1.752 63.017 61.300 -0.059 0.000 1.363 72 I CB -0.288 37.673 38.000 -0.064 0.000 1.051 72 I HN 0.905 nan 8.210 nan 0.000 0.413 73 E N 0.791 120.967 120.200 -0.039 0.000 2.012 73 E HA -0.280 4.070 4.350 0.000 0.000 0.197 73 E C 2.190 178.772 176.600 -0.030 0.000 1.007 73 E CA 2.568 58.950 56.400 -0.031 0.000 0.816 73 E CB -0.084 29.605 29.700 -0.017 0.000 0.762 73 E HN 0.564 nan 8.360 nan 0.000 0.451 74 T N -2.106 112.435 114.554 -0.021 0.000 2.788 74 T HA -0.054 4.296 4.350 0.000 0.000 0.268 74 T C 1.990 176.666 174.700 -0.039 0.000 1.044 74 T CA 1.193 63.284 62.100 -0.014 0.000 1.139 74 T CB -0.837 68.033 68.868 0.003 0.000 0.867 74 T HN 0.277 nan 8.240 nan 0.000 0.454 75 G N 1.736 110.505 108.800 -0.052 0.000 2.408 75 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 75 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 75 G C 1.887 176.687 174.900 -0.167 0.000 1.150 75 G CA 1.534 46.575 45.100 -0.097 0.000 0.776 75 G HN 0.696 nan 8.290 nan 0.000 0.542 76 T N -1.189 113.291 114.554 -0.124 0.000 3.043 76 T HA 0.133 4.483 4.350 0.000 0.000 0.263 76 T C 2.110 176.748 174.700 -0.102 0.000 1.094 76 T CA 1.032 63.055 62.100 -0.128 0.000 1.127 76 T CB -0.045 68.758 68.868 -0.108 0.000 0.905 76 T HN 0.283 nan 8.240 nan 0.000 0.490 77 K N 1.362 121.717 120.400 -0.075 0.000 2.057 77 K HA 0.162 4.482 4.320 0.000 0.000 0.206 77 K C 2.777 179.318 176.600 -0.097 0.000 1.050 77 K CA 1.159 57.418 56.287 -0.047 0.000 0.935 77 K CB -0.401 32.095 32.500 -0.006 0.000 0.715 77 K HN 0.436 nan 8.250 nan 0.000 0.439 78 A N 1.659 124.403 122.820 -0.127 0.000 1.902 78 A HA -0.108 4.212 4.320 0.000 0.000 0.217 78 A C 2.394 179.853 177.584 -0.208 0.000 1.181 78 A CA 1.780 53.709 52.037 -0.179 0.000 0.623 78 A CB -0.694 18.178 19.000 -0.214 0.000 0.818 78 A HN 0.320 nan 8.150 nan 0.000 0.443 79 A N 0.069 122.761 122.820 -0.215 0.000 1.865 79 A HA 0.073 4.393 4.320 0.000 0.000 0.217 79 A C 2.554 180.138 177.584 -0.001 0.000 1.191 79 A CA 2.498 54.468 52.037 -0.112 0.000 0.623 79 A CB -1.216 17.685 19.000 -0.164 0.000 0.826 79 A HN 1.144 nan 8.150 nan 0.000 0.444 80 A N -0.474 122.293 122.820 -0.090 0.000 1.908 80 A HA -0.218 4.103 4.320 0.000 0.000 0.218 80 A C 2.248 179.636 177.584 -0.328 0.000 1.181 80 A CA 1.996 53.963 52.037 -0.116 0.000 0.627 80 A CB -0.534 18.442 19.000 -0.040 0.000 0.818 80 A HN 0.570 nan 8.150 nan 0.000 0.445 81 R N -0.592 119.557 120.500 -0.584 0.000 2.159 81 R HA -0.110 4.230 4.340 0.000 0.000 0.237 81 R C 1.906 177.876 176.300 -0.550 0.000 1.131 81 R CA 1.393 56.792 56.100 -1.168 0.000 0.982 81 R CB -0.513 29.275 30.300 -0.854 0.000 0.868 81 R HN 0.464 nan 8.270 nan 0.000 0.453 82 G N -1.592 107.091 108.800 -0.195 0.000 2.920 82 G HA2 0.147 4.107 3.960 0.000 0.000 0.208 82 G HA3 0.147 4.107 3.960 0.000 0.000 0.208 82 G C 0.817 175.709 174.900 -0.014 0.000 1.159 82 G CA 0.353 45.481 45.100 0.046 0.000 0.784 82 G HN 0.543 nan 8.290 nan 0.000 0.535 83 G N -1.081 107.598 108.800 -0.202 0.000 2.157 83 G HA2 -0.251 3.709 3.960 0.000 0.000 0.239 83 G HA3 -0.251 3.709 3.960 0.000 0.000 0.239 83 G C 0.119 174.643 174.900 -0.627 0.000 0.982 83 G CA -0.202 44.588 45.100 -0.516 0.000 0.650 83 G HN 0.283 nan 8.290 nan 0.000 0.527 84 F N 1.244 121.117 119.950 -0.128 0.000 2.396 84 F HA 0.520 5.047 4.527 0.000 0.000 0.343 84 F C 1.747 177.448 175.800 -0.164 0.000 1.104 84 F CA 0.646 58.601 58.000 -0.076 0.000 1.161 84 F CB 1.749 40.736 39.000 -0.021 0.000 1.146 84 F HN 0.083 nan 8.300 nan 0.000 0.522 85 T N -2.903 111.644 114.554 -0.011 0.000 2.975 85 T HA 0.202 4.552 4.350 0.000 0.000 0.257 85 T C 0.361 174.962 174.700 -0.165 0.000 1.003 85 T CA 0.013 62.046 62.100 -0.111 0.000 0.932 85 T CB 0.081 68.853 68.868 -0.160 0.000 1.087 85 T HN 0.439 nan 8.240 nan 0.000 0.512 86 T N 2.467 116.945 114.554 -0.126 0.000 2.928 86 T HA 0.678 5.028 4.350 0.000 0.000 0.296 86 T C -0.868 173.727 174.700 -0.175 0.000 1.000 86 T CA -0.638 61.318 62.100 -0.239 0.000 0.989 86 T CB 2.109 70.745 68.868 -0.387 0.000 1.005 86 T HN 0.462 nan 8.240 nan 0.000 0.442 87 V N -0.731 119.030 119.914 -0.255 0.000 3.040 87 V HA 0.855 4.975 4.120 0.000 0.000 0.312 87 V C -0.950 174.917 176.094 -0.379 0.000 1.115 87 V CA -0.995 61.131 62.300 -0.290 0.000 0.998 87 V CB 1.737 33.394 31.823 -0.278 0.000 1.042 87 V HN 0.994 nan 8.190 nan 0.000 0.433 88 C N 4.529 123.580 119.300 -0.415 0.000 2.437 88 C HA 0.655 5.115 4.460 0.000 0.000 0.307 88 C C -2.097 172.802 174.990 -0.152 0.000 1.093 88 C CA -0.858 57.843 59.018 -0.529 0.000 1.463 88 C CB 0.313 27.326 27.740 -1.210 0.000 1.926 88 C HN 0.869 nan 8.230 nan 0.000 0.420 92 N N 1.811 120.523 118.700 0.020 0.000 3.091 92 N HA 0.107 4.848 4.740 0.000 0.000 0.301 92 N C 0.018 175.538 175.510 0.015 0.000 1.325 92 N CA 0.217 53.288 53.050 0.035 0.000 1.143 92 N CB -0.037 38.494 38.487 0.075 0.000 1.450 92 N HN 0.386 nan 8.380 nan 0.000 0.542 93 T N -2.308 112.235 114.554 -0.019 0.000 2.919 93 T HA 0.555 4.906 4.350 0.000 0.000 0.282 93 T C -0.075 174.591 174.700 -0.057 0.000 1.020 93 T CA -1.007 61.070 62.100 -0.037 0.000 0.994 93 T CB 1.988 70.820 68.868 -0.061 0.000 1.180 93 T HN 0.041 nan 8.240 nan 0.000 0.566 94 R N 2.010 122.474 120.500 -0.060 0.000 2.435 94 R HA 0.432 4.772 4.340 0.000 0.000 0.308 94 R C -2.773 173.467 176.300 -0.099 0.000 0.975 94 R CA -1.941 54.111 56.100 -0.079 0.000 0.867 94 R CB 1.823 32.100 30.300 -0.037 0.000 1.171 94 R HN 0.616 nan 8.270 nan 0.000 0.470 95 P HA 0.132 nan 4.420 nan 0.000 0.274 95 P C -0.004 177.115 177.300 -0.301 0.000 1.237 95 P CA -0.414 62.475 63.100 -0.352 0.000 0.793 95 P CB 0.954 32.186 31.700 -0.780 0.000 0.977 96 V N 3.323 123.078 119.914 -0.266 0.000 2.614 96 V HA 0.127 4.248 4.120 0.000 0.000 0.291 96 V C -1.608 174.423 176.094 -0.104 0.000 1.049 96 V CA -1.356 60.866 62.300 -0.131 0.000 1.038 96 V CB 0.467 32.266 31.823 -0.041 0.000 0.980 96 V HN 0.577 nan 8.190 nan 0.000 0.481 97 P HA 0.145 nan 4.420 nan 0.000 0.249 97 P C -0.603 176.836 177.300 0.231 0.000 1.737 97 P CA 0.007 63.102 63.100 -0.008 0.000 1.128 97 P CB 0.083 31.581 31.700 -0.336 0.000 1.942 98 D N 0.152 120.717 120.400 0.276 0.000 2.527 98 D HA 0.066 4.706 4.640 0.000 0.000 0.224 98 D C 0.148 176.588 176.300 0.234 0.000 1.217 98 D CA -0.360 53.785 54.000 0.243 0.000 0.819 98 D CB 0.115 41.024 40.800 0.183 0.000 1.061 98 D HN 0.211 nan 8.370 nan 0.000 0.515 99 S N -1.640 114.224 115.700 0.272 0.000 2.596 99 S HA 0.418 4.888 4.470 0.000 0.000 0.270 99 S C 0.717 175.410 174.600 0.156 0.000 1.155 99 S CA -0.493 57.792 58.200 0.141 0.000 0.827 99 S CB 1.508 64.711 63.200 0.005 0.000 1.130 99 S HN -0.201 nan 8.310 nan 0.000 0.467 100 V N 1.571 121.526 119.914 0.069 0.000 2.287 100 V HA -0.166 3.955 4.120 0.000 0.000 0.248 100 V C 2.781 178.918 176.094 0.071 0.000 1.053 100 V CA 2.478 64.820 62.300 0.070 0.000 1.027 100 V CB -1.142 30.694 31.823 0.022 0.000 0.646 100 V HN 1.056 nan 8.190 nan 0.000 0.447 101 E N -0.472 119.711 120.200 -0.029 0.000 2.065 101 E HA -0.308 4.042 4.350 0.000 0.000 0.201 101 E C 2.237 178.828 176.600 -0.015 0.000 1.016 101 E CA 2.049 58.400 56.400 -0.083 0.000 0.818 101 E CB -0.161 29.398 29.700 -0.236 0.000 0.749 101 E HN 0.722 nan 8.360 nan 0.000 0.453 102 H N -1.109 118.010 119.070 0.082 0.000 2.395 102 H HA -0.075 4.482 4.556 0.000 0.000 0.299 102 H C 1.999 177.340 175.328 0.022 0.000 1.070 102 H CA 1.075 57.150 56.048 0.044 0.000 1.356 102 H CB -0.568 29.216 29.762 0.036 0.000 1.401 102 H HN 0.247 nan 8.280 nan 0.000 0.524 103 F N 1.733 121.744 119.950 0.101 0.000 2.134 103 F HA -0.138 4.389 4.527 0.000 0.000 0.299 103 F C 2.458 178.272 175.800 0.023 0.000 1.097 103 F CA 1.281 59.306 58.000 0.042 0.000 1.264 103 F CB 0.125 39.135 39.000 0.017 0.000 1.001 103 F HN 0.177 nan 8.300 nan 0.000 0.479 104 E N -0.377 119.941 120.200 0.196 0.000 2.106 104 E HA -0.182 4.168 4.350 0.000 0.000 0.192 104 E C 2.374 179.011 176.600 0.061 0.000 0.984 104 E CA 0.885 57.352 56.400 0.112 0.000 0.806 104 E CB -0.350 29.398 29.700 0.080 0.000 0.750 104 E HN 0.399 nan 8.360 nan 0.000 0.458 105 A N 1.333 124.187 122.820 0.057 0.000 1.933 105 A HA -0.173 4.147 4.320 0.000 0.000 0.218 105 A C 2.162 179.743 177.584 -0.005 0.000 1.175 105 A CA 1.043 53.100 52.037 0.034 0.000 0.628 105 A CB -0.437 18.602 19.000 0.065 0.000 0.814 105 A HN 0.212 nan 8.150 nan 0.000 0.444 106 L N -0.679 120.517 121.223 -0.045 0.000 2.072 106 L HA -0.121 4.219 4.340 0.000 0.000 0.205 106 L C 2.351 179.169 176.870 -0.087 0.000 1.079 106 L CA 1.948 56.720 54.840 -0.114 0.000 0.752 106 L CB -0.603 41.295 42.059 -0.268 0.000 0.906 106 L HN 0.346 nan 8.230 nan 0.000 0.436 107 Q N -0.079 119.696 119.800 -0.042 0.000 2.170 107 Q HA -0.254 4.086 4.340 0.000 0.000 0.203 107 Q C 2.228 178.221 176.000 -0.011 0.000 0.976 107 Q CA 1.513 57.311 55.803 -0.008 0.000 0.858 107 Q CB -0.266 28.505 28.738 0.055 0.000 0.907 107 Q HN 0.584 nan 8.270 nan 0.000 0.433 108 K N 0.749 121.146 120.400 -0.005 0.000 2.026 108 K HA -0.098 4.222 4.320 0.000 0.000 0.208 108 K C 2.191 178.780 176.600 -0.018 0.000 1.048 108 K CA 0.737 57.020 56.287 -0.006 0.000 0.929 108 K CB -0.059 32.443 32.500 0.003 0.000 0.713 108 K HN 0.113 nan 8.250 nan 0.000 0.439 109 L N 0.790 121.997 121.223 -0.028 0.000 2.083 109 L HA -0.190 4.150 4.340 0.000 0.000 0.209 109 L C 2.362 179.206 176.870 -0.044 0.000 1.083 109 L CA 1.026 55.845 54.840 -0.035 0.000 0.752 109 L CB -0.315 41.718 42.059 -0.043 0.000 0.899 109 L HN 0.230 nan 8.230 nan 0.000 0.433 110 I N -0.309 120.229 120.570 -0.054 0.000 2.179 110 I HA -0.292 3.878 4.170 0.000 0.000 0.242 110 I C 2.140 178.228 176.117 -0.049 0.000 1.088 110 I CA 1.229 62.492 61.300 -0.061 0.000 1.357 110 I CB -0.378 37.578 38.000 -0.072 0.000 1.051 110 I HN 0.247 nan 8.210 nan 0.000 0.409 111 D N 0.875 121.254 120.400 -0.035 0.000 2.123 111 D HA -0.195 4.446 4.640 0.000 0.000 0.196 111 D C 1.731 178.015 176.300 -0.026 0.000 0.992 111 D CA 1.400 55.383 54.000 -0.028 0.000 0.833 111 D CB -0.376 40.415 40.800 -0.015 0.000 0.954 111 D HN 0.320 nan 8.370 nan 0.000 0.455 112 D N -0.624 119.762 120.400 -0.024 0.000 2.234 112 D HA -0.008 4.633 4.640 0.000 0.000 0.205 112 D C 1.214 177.500 176.300 -0.023 0.000 0.962 112 D CA 0.716 54.704 54.000 -0.020 0.000 0.855 112 D CB -0.050 40.741 40.800 -0.015 0.000 0.951 112 D HN 0.287 nan 8.370 nan 0.000 0.500 113 N N -0.578 118.104 118.700 -0.031 0.000 2.419 113 N HA 0.198 4.939 4.740 0.000 0.000 0.216 113 N C 0.221 175.706 175.510 -0.043 0.000 1.118 113 N CA 0.012 53.042 53.050 -0.033 0.000 0.850 113 N CB 0.647 39.114 38.487 -0.033 0.000 1.292 113 N HN -0.070 nan 8.380 nan 0.000 0.467 114 A N 0.937 123.724 122.820 -0.055 0.000 2.520 114 A HA 0.054 4.374 4.320 0.000 0.000 0.245 114 A C 0.650 178.195 177.584 -0.065 0.000 1.072 114 A CA 0.263 52.258 52.037 -0.070 0.000 0.761 114 A CB 0.319 19.267 19.000 -0.087 0.000 1.004 114 A HN 0.151 nan 8.150 nan 0.000 0.499 115 Q N 0.559 120.320 119.800 -0.066 0.000 2.282 115 Q HA 0.185 4.525 4.340 0.000 0.000 0.206 115 Q C 0.474 176.430 176.000 -0.072 0.000 0.878 115 Q CA 0.705 56.474 55.803 -0.055 0.000 0.944 115 Q CB -0.148 28.569 28.738 -0.035 0.000 1.100 115 Q HN 0.896 nan 8.270 nan 0.000 0.509 116 V N -2.964 116.890 119.914 -0.099 0.000 3.167 116 V HA 0.582 4.703 4.120 0.000 0.000 0.310 116 V C -0.403 175.595 176.094 -0.160 0.000 1.207 116 V CA -1.717 60.507 62.300 -0.126 0.000 1.059 116 V CB 2.218 33.968 31.823 -0.120 0.000 1.079 116 V HN 0.010 nan 8.190 nan 0.000 0.446 117 R N 0.509 120.881 120.500 -0.213 0.000 2.442 117 R HA 0.608 4.948 4.340 0.000 0.000 0.291 117 R C -1.247 174.907 176.300 -0.243 0.000 1.069 117 R CA -0.054 55.895 56.100 -0.252 0.000 1.022 117 R CB 0.911 30.986 30.300 -0.375 0.000 0.976 117 R HN 0.723 nan 8.270 nan 0.000 0.443 118 V N 7.336 127.124 119.914 -0.209 0.000 2.407 118 V HA 0.277 4.397 4.120 0.000 0.000 0.291 118 V C -0.396 175.575 176.094 -0.205 0.000 1.018 118 V CA -0.696 61.477 62.300 -0.210 0.000 0.842 118 V CB 1.536 33.260 31.823 -0.166 0.000 0.996 118 V HN 0.665 nan 8.190 nan 0.000 0.426 119 L N 7.693 128.743 121.223 -0.288 0.000 2.297 119 L HA 0.463 4.803 4.340 0.000 0.000 0.277 119 L C -2.487 174.203 176.870 -0.301 0.000 1.040 119 L CA -1.641 53.039 54.840 -0.267 0.000 0.867 119 L CB 1.553 43.387 42.059 -0.374 0.000 1.244 119 L HN 0.399 nan 8.230 nan 0.000 0.433 120 P HA 0.161 nan 4.420 nan 0.000 0.279 120 P C -0.971 176.334 177.300 0.008 0.000 1.239 120 P CA -0.224 62.813 63.100 -0.104 0.000 0.789 120 P CB 0.472 32.060 31.700 -0.187 0.000 0.933 121 Y N 0.950 121.228 120.300 -0.037 0.000 2.397 121 Y HA 0.377 4.928 4.550 0.000 0.000 0.335 121 Y C 1.357 177.248 175.900 -0.015 0.000 1.213 121 Y CA 0.010 58.101 58.100 -0.015 0.000 1.391 121 Y CB 0.444 38.864 38.460 -0.066 0.000 1.293 121 Y HN 0.408 nan 8.280 nan 0.000 0.557 122 A N 1.643 124.499 122.820 0.061 0.000 2.269 122 A HA 0.611 4.931 4.320 0.000 0.000 0.319 122 A C -0.105 177.526 177.584 0.078 0.000 1.110 122 A CA -0.538 51.560 52.037 0.102 0.000 0.847 122 A CB 0.245 19.135 19.000 -0.183 0.000 1.161 122 A HN 0.758 nan 8.150 nan 0.000 0.497 123 S N -0.202 115.571 115.700 0.121 0.000 2.645 123 S HA 0.429 4.899 4.470 0.000 0.000 0.266 123 S C 0.796 175.500 174.600 0.173 0.000 1.258 123 S CA -0.346 57.926 58.200 0.121 0.000 0.990 123 S CB 0.411 63.670 63.200 0.099 0.000 0.967 123 S HN 0.479 nan 8.310 nan 0.000 0.556 124 I N 0.652 121.331 120.570 0.181 0.000 2.584 124 I HA 0.040 4.210 4.170 0.000 0.000 0.255 124 I C 1.187 177.418 176.117 0.190 0.000 1.145 124 I CA 0.744 62.176 61.300 0.220 0.000 1.462 124 I CB -0.204 37.953 38.000 0.261 0.000 1.102 124 I HN 0.875 nan 8.210 nan 0.000 0.433 125 T N -2.768 111.873 114.554 0.146 0.000 2.906 125 T HA 0.316 4.667 4.350 0.000 0.000 0.295 125 T C -0.059 174.705 174.700 0.106 0.000 1.075 125 T CA -0.668 61.508 62.100 0.127 0.000 1.005 125 T CB 1.608 70.540 68.868 0.106 0.000 1.136 125 T HN -0.173 nan 8.240 nan 0.000 0.498 126 T N 3.062 117.676 114.554 0.100 0.000 2.871 126 T HA 0.171 4.522 4.350 0.000 0.000 0.296 126 T C 0.997 175.744 174.700 0.078 0.000 0.998 126 T CA 0.265 62.422 62.100 0.095 0.000 1.162 126 T CB -0.213 68.707 68.868 0.087 0.000 0.947 126 T HN 0.783 nan 8.240 nan 0.000 0.536 127 R N 2.268 122.814 120.500 0.075 0.000 3.932 127 R HA -0.268 4.072 4.340 0.000 0.000 0.318 127 R C 0.755 177.078 176.300 0.040 0.000 1.219 127 R CA 0.968 57.096 56.100 0.047 0.000 0.889 127 R CB -1.663 28.662 30.300 0.042 0.000 1.309 127 R HN 0.882 nan 8.270 nan 0.000 0.537 128 Q N -1.733 118.099 119.800 0.053 0.000 2.468 128 Q HA -0.243 4.097 4.340 0.000 0.000 0.256 128 Q C 0.718 176.743 176.000 0.042 0.000 0.984 128 Q CA 1.229 57.062 55.803 0.049 0.000 1.110 128 Q CB -1.283 27.477 28.738 0.036 0.000 1.527 128 Q HN 0.588 nan 8.270 nan 0.000 0.535 129 L N -1.080 120.169 121.223 0.044 0.000 2.554 129 L HA 0.047 4.387 4.340 0.000 0.000 0.226 129 L C 1.540 178.432 176.870 0.038 0.000 1.137 129 L CA 0.854 55.716 54.840 0.036 0.000 0.863 129 L CB -0.164 41.916 42.059 0.035 0.000 0.985 129 L HN 0.547 nan 8.230 nan 0.000 0.451 130 G N 0.744 109.574 108.800 0.049 0.000 2.179 130 G HA2 -0.326 3.634 3.960 0.000 0.000 0.257 130 G HA3 -0.326 3.634 3.960 0.000 0.000 0.257 130 G C 0.889 175.817 174.900 0.047 0.000 1.010 130 G CA 0.799 45.930 45.100 0.052 0.000 0.736 130 G HN 0.442 nan 8.290 nan 0.000 0.513 131 K N -0.641 119.787 120.400 0.047 0.000 2.365 131 K HA 0.240 4.560 4.320 0.000 0.000 0.195 131 K C 0.508 177.135 176.600 0.045 0.000 1.079 131 K CA 0.533 56.844 56.287 0.041 0.000 0.979 131 K CB 0.785 33.306 32.500 0.035 0.000 0.929 131 K HN 0.453 nan 8.250 nan 0.000 0.523 132 E N 1.205 121.439 120.200 0.057 0.000 2.274 132 E HA 0.262 4.612 4.350 0.000 0.000 0.269 132 E C -1.213 175.440 176.600 0.087 0.000 0.891 132 E CA -0.304 56.133 56.400 0.061 0.000 0.784 132 E CB 2.097 31.831 29.700 0.056 0.000 1.225 132 E HN -0.015 nan 8.360 nan 0.000 0.412 133 L N 3.163 124.444 121.223 0.096 0.000 2.485 133 L HA 0.101 4.442 4.340 0.000 0.000 0.275 133 L C 0.794 177.766 176.870 0.171 0.000 1.207 133 L CA -0.368 54.569 54.840 0.161 0.000 0.855 133 L CB 0.039 42.181 42.059 0.138 0.000 1.114 133 L HN 0.393 nan 8.230 nan 0.000 0.485 134 V N -0.562 119.473 119.914 0.201 0.000 3.441 134 V HA 0.117 4.237 4.120 0.000 0.000 0.300 134 V C 0.282 176.492 176.094 0.193 0.000 1.091 134 V CA -0.733 61.653 62.300 0.142 0.000 1.099 134 V CB 0.828 32.697 31.823 0.076 0.000 1.138 134 V HN 0.707 nan 8.190 nan 0.000 0.471 135 D N 0.339 120.816 120.400 0.129 0.000 2.422 135 D HA 0.230 4.871 4.640 0.000 0.000 0.227 135 D C 0.584 176.969 176.300 0.141 0.000 1.190 135 D CA -0.106 53.974 54.000 0.132 0.000 0.905 135 D CB 0.271 41.115 40.800 0.074 0.000 1.034 135 D HN 0.511 nan 8.370 nan 0.000 0.507 136 F N 3.612 123.496 119.950 -0.109 0.000 2.069 136 F HA -0.069 4.458 4.527 0.000 0.000 0.298 136 F C -0.495 175.299 175.800 -0.010 0.000 1.113 136 F CA 0.811 58.687 58.000 -0.207 0.000 1.214 136 F CB -1.587 37.106 39.000 -0.512 0.000 0.978 136 F HN 0.416 nan 8.300 nan 0.000 0.474 137 P HA -0.141 nan 4.420 nan 0.000 0.217 137 P C 1.447 178.778 177.300 0.052 0.000 1.150 137 P CA 2.117 65.270 63.100 0.089 0.000 0.832 137 P CB -0.246 31.483 31.700 0.049 0.000 0.787 138 A N -0.656 122.188 122.820 0.040 0.000 1.972 138 A HA -0.135 4.186 4.320 0.000 0.000 0.219 138 A C 2.150 179.693 177.584 -0.067 0.000 1.169 138 A CA 1.349 53.385 52.037 -0.002 0.000 0.635 138 A CB -1.487 17.519 19.000 0.010 0.000 0.810 138 A HN 0.133 nan 8.150 nan 0.000 0.446 139 L N -0.909 120.269 121.223 -0.076 0.000 2.209 139 L HA -0.057 4.283 4.340 0.000 0.000 0.207 139 L C 2.407 179.041 176.870 -0.393 0.000 1.094 139 L CA 0.496 55.136 54.840 -0.333 0.000 0.790 139 L CB -0.540 41.357 42.059 -0.271 0.000 0.932 139 L HN 0.199 nan 8.230 nan 0.000 0.447 140 V N 0.487 120.349 119.914 -0.087 0.000 2.332 140 V HA -0.302 3.818 4.120 0.000 0.000 0.248 140 V C 2.384 178.419 176.094 -0.097 0.000 1.055 140 V CA 1.787 64.053 62.300 -0.058 0.000 1.038 140 V CB -0.557 31.322 31.823 0.094 0.000 0.651 140 V HN 0.434 nan 8.190 nan 0.000 0.450 141 K N -0.343 120.009 120.400 -0.080 0.000 2.362 141 K HA -0.090 4.230 4.320 0.000 0.000 0.200 141 K C 1.608 178.160 176.600 -0.081 0.000 1.046 141 K CA 0.737 56.989 56.287 -0.057 0.000 0.952 141 K CB -0.009 32.472 32.500 -0.031 0.000 0.753 141 K HN 0.424 nan 8.250 nan 0.000 0.466 142 E N -0.458 119.633 120.200 -0.181 0.000 2.463 142 E HA 0.061 4.411 4.350 0.000 0.000 0.193 142 E C 0.700 177.240 176.600 -0.100 0.000 1.041 142 E CA 0.231 56.544 56.400 -0.144 0.000 0.879 142 E CB 1.081 30.674 29.700 -0.179 0.000 0.997 142 E HN 0.434 nan 8.360 nan 0.000 0.478 143 G N 1.253 109.967 108.800 -0.143 0.000 2.138 143 G HA2 -0.229 3.731 3.960 0.000 0.000 0.193 143 G HA3 -0.229 3.731 3.960 0.000 0.000 0.193 143 G C 0.441 175.334 174.900 -0.011 0.000 0.998 143 G CA -0.073 45.018 45.100 -0.016 0.000 0.668 143 G HN 0.426 nan 8.290 nan 0.000 0.516 144 A N -0.255 122.387 122.820 -0.298 0.000 2.524 144 A HA 0.576 4.896 4.320 0.000 0.000 0.250 144 A C 0.912 178.387 177.584 -0.182 0.000 1.078 144 A CA 0.906 52.778 52.037 -0.275 0.000 0.761 144 A CB 0.144 18.723 19.000 -0.701 0.000 1.012 144 A HN 1.330 nan 8.150 nan 0.000 0.500 145 F N 2.944 122.710 119.950 -0.307 0.000 2.187 145 F HA 0.396 4.923 4.527 0.000 0.000 0.295 145 F C 0.900 176.459 175.800 -0.401 0.000 1.091 145 F CA 1.211 58.982 58.000 -0.381 0.000 1.308 145 F CB 0.025 38.679 39.000 -0.578 0.000 1.030 145 F HN 0.778 nan 8.300 nan 0.000 0.487 146 A N -1.157 121.269 122.820 -0.656 0.000 2.564 146 A HA 0.545 4.866 4.320 0.000 0.000 0.291 146 A C -1.926 175.379 177.584 -0.464 0.000 1.102 146 A CA -0.624 51.097 52.037 -0.526 0.000 0.660 146 A CB 0.011 18.689 19.000 -0.536 0.000 1.283 146 A HN 0.069 nan 8.150 nan 0.000 0.430 147 F N 0.831 120.808 119.950 0.045 0.000 2.426 147 F HA 0.619 5.146 4.527 0.000 0.000 0.348 147 F C 0.390 176.268 175.800 0.129 0.000 1.124 147 F CA -0.078 57.945 58.000 0.037 0.000 1.008 147 F CB 2.610 41.560 39.000 -0.083 0.000 1.139 147 F HN 0.390 nan 8.300 nan 0.000 0.452 148 T N 1.610 116.302 114.554 0.230 0.000 2.848 148 T HA 0.175 4.525 4.350 0.000 0.000 0.285 148 T C -1.226 173.538 174.700 0.107 0.000 0.995 148 T CA -0.724 61.459 62.100 0.138 0.000 0.970 148 T CB 1.509 70.356 68.868 -0.034 0.000 0.976 148 T HN 0.416 nan 8.240 nan 0.000 0.441 149 D N 2.575 123.048 120.400 0.122 0.000 2.468 149 D HA 0.320 4.960 4.640 0.000 0.000 0.218 149 D C -0.788 175.571 176.300 0.099 0.000 1.155 149 D CA -0.190 53.879 54.000 0.116 0.000 0.924 149 D CB 0.332 41.220 40.800 0.147 0.000 1.029 149 D HN 0.298 nan 8.370 nan 0.000 0.515 150 D N 2.301 122.742 120.400 0.068 0.000 2.457 150 D HA 0.646 5.286 4.640 0.000 0.000 0.240 150 D C 0.547 176.872 176.300 0.041 0.000 1.041 150 D CA 0.413 54.467 54.000 0.090 0.000 0.861 150 D CB 1.558 42.397 40.800 0.065 0.000 1.394 150 D HN 0.574 nan 8.370 nan 0.000 0.473 151 G N 0.707 109.506 108.800 -0.001 0.000 2.750 151 G HA2 -0.184 3.777 3.960 0.000 0.000 0.228 151 G HA3 -0.184 3.777 3.960 0.000 0.000 0.228 151 G C -0.392 174.476 174.900 -0.053 0.000 1.367 151 G CA -0.251 44.829 45.100 -0.033 0.000 0.871 151 G HN 0.780 nan 8.290 nan 0.000 0.560 152 V N 2.477 122.369 119.914 -0.036 0.000 2.149 152 V HA 0.512 4.632 4.120 0.000 0.000 0.245 152 V C 1.492 177.583 176.094 -0.005 0.000 1.349 152 V CA 1.223 63.504 62.300 -0.031 0.000 1.289 152 V CB -0.537 31.271 31.823 -0.025 0.000 1.401 152 V HN 1.325 nan 8.190 nan 0.000 0.501 153 G N 2.480 111.282 108.800 0.003 0.000 3.374 153 G HA2 0.330 4.290 3.960 0.000 0.000 0.200 153 G HA3 0.330 4.290 3.960 0.000 0.000 0.200 153 G C 0.167 175.087 174.900 0.033 0.000 1.801 153 G CA -0.445 44.672 45.100 0.028 0.000 0.842 153 G HN 0.320 nan 8.290 nan 0.000 0.688 154 V N 1.441 121.385 119.914 0.051 0.000 2.644 154 V HA 0.018 4.139 4.120 0.000 0.000 0.303 154 V C 1.044 177.158 176.094 0.033 0.000 1.058 154 V CA 1.118 63.450 62.300 0.053 0.000 1.228 154 V CB 0.882 32.748 31.823 0.072 0.000 0.861 154 V HN 0.680 nan 8.190 nan 0.000 0.484 155 Q N 2.596 122.412 119.800 0.027 0.000 2.214 155 Q HA 0.153 4.493 4.340 0.000 0.000 0.229 155 Q C 0.630 176.637 176.000 0.012 0.000 0.835 155 Q CA 0.432 56.243 55.803 0.013 0.000 0.953 155 Q CB 0.970 29.712 28.738 0.008 0.000 1.131 155 Q HN 1.035 nan 8.270 nan 0.000 0.501 156 T N -4.441 110.125 114.554 0.019 0.000 2.907 156 T HA 0.729 5.079 4.350 0.000 0.000 0.292 156 T C 0.807 175.520 174.700 0.021 0.000 1.043 156 T CA -0.303 61.807 62.100 0.016 0.000 1.003 156 T CB 1.616 70.495 68.868 0.019 0.000 1.084 156 T HN -0.048 nan 8.240 nan 0.000 0.483 157 A N 2.383 125.208 122.820 0.009 0.000 1.940 157 A HA 0.136 4.457 4.320 0.000 0.000 0.219 157 A C 1.761 179.374 177.584 0.047 0.000 1.176 157 A CA 1.455 53.495 52.037 0.005 0.000 0.631 157 A CB -1.407 17.573 19.000 -0.034 0.000 0.814 157 A HN 1.360 nan 8.150 nan 0.000 0.446 162 E N 1.349 121.455 120.200 -0.157 0.000 2.150 162 E HA 0.114 4.464 4.350 0.000 0.000 0.193 162 E C 1.360 177.788 176.600 -0.287 0.000 0.985 162 E CA 0.782 57.013 56.400 -0.282 0.000 0.814 162 E CB -0.232 29.375 29.700 -0.154 0.000 0.752 162 E HN 0.457 nan 8.360 nan 0.000 0.466 166 E N 1.950 121.804 120.200 -0.576 0.000 2.106 166 E HA -0.071 4.279 4.350 0.000 0.000 0.192 166 E C 2.139 178.319 176.600 -0.700 0.000 0.984 166 E CA 1.667 57.568 56.400 -0.832 0.000 0.806 166 E CB -0.098 28.627 29.700 -1.626 0.000 0.750 166 E HN 0.563 nan 8.360 nan 0.000 0.458 167 A N 1.327 123.817 122.820 -0.550 0.000 1.929 167 A HA 0.023 4.343 4.320 0.000 0.000 0.216 167 A C 2.396 179.979 177.584 -0.002 0.000 1.176 167 A CA 1.646 53.641 52.037 -0.069 0.000 0.628 167 A CB -0.426 18.668 19.000 0.156 0.000 0.816 167 A HN 0.247 nan 8.150 nan 0.000 0.444 168 A N 0.083 122.870 122.820 -0.055 0.000 1.933 168 A HA -0.164 4.156 4.320 0.000 0.000 0.218 168 A C 2.081 179.652 177.584 -0.022 0.000 1.175 168 A CA 1.805 53.838 52.037 -0.007 0.000 0.628 168 A CB -0.419 18.567 19.000 -0.024 0.000 0.814 168 A HN 0.533 nan 8.150 nan 0.000 0.444 169 K N -0.387 119.964 120.400 -0.081 0.000 2.097 169 K HA -0.105 4.215 4.320 0.000 0.000 0.206 169 K C 1.543 178.134 176.600 -0.015 0.000 1.049 169 K CA 1.686 57.933 56.287 -0.066 0.000 0.933 169 K CB -0.274 32.156 32.500 -0.116 0.000 0.717 169 K HN 0.556 nan 8.250 nan 0.000 0.442 170 V N -1.962 117.960 119.914 0.014 0.000 3.596 170 V HA 0.176 4.296 4.120 0.000 0.000 0.289 170 V C 0.095 176.252 176.094 0.106 0.000 1.336 170 V CA -0.086 62.260 62.300 0.078 0.000 1.137 170 V CB -0.658 31.252 31.823 0.144 0.000 0.966 170 V HN 0.360 nan 8.190 nan 0.000 0.428 171 N N 1.052 119.809 118.700 0.094 0.000 2.740 171 N HA -0.174 4.567 4.740 0.000 0.000 0.248 171 N C -0.413 175.186 175.510 0.147 0.000 1.062 171 N CA 0.835 53.950 53.050 0.110 0.000 0.704 171 N CB -0.851 37.684 38.487 0.081 0.000 0.968 171 N HN 0.674 nan 8.380 nan 0.000 0.547 172 K N -0.305 120.211 120.400 0.193 0.000 2.385 172 K HA 0.770 5.090 4.320 0.000 0.000 0.248 172 K C -0.236 176.499 176.600 0.225 0.000 0.955 172 K CA -0.381 56.036 56.287 0.217 0.000 0.816 172 K CB 1.574 34.288 32.500 0.357 0.000 1.250 172 K HN 0.190 nan 8.250 nan 0.000 0.434 173 A N 2.499 125.397 122.820 0.130 0.000 2.371 173 A HA 0.448 4.768 4.320 0.000 0.000 0.257 173 A C 0.034 177.712 177.584 0.157 0.000 1.089 173 A CA -0.426 51.613 52.037 0.003 0.000 0.794 173 A CB 0.107 18.907 19.000 -0.335 0.000 1.029 173 A HN 0.524 nan 8.150 nan 0.000 0.488 174 I N 2.620 123.291 120.570 0.168 0.000 2.342 174 I HA 0.250 4.420 4.170 0.000 0.000 0.291 174 I C -0.313 175.925 176.117 0.202 0.000 1.010 174 I CA -0.002 61.464 61.300 0.276 0.000 1.308 174 I CB 1.016 39.215 38.000 0.332 0.000 1.400 174 I HN 0.247 nan 8.210 nan 0.000 0.488 175 V N 6.105 126.148 119.914 0.215 0.000 2.417 175 V HA 0.712 4.833 4.120 0.000 0.000 0.291 175 V C 0.208 176.384 176.094 0.137 0.000 1.024 175 V CA -0.600 61.801 62.300 0.168 0.000 0.861 175 V CB 1.670 33.652 31.823 0.266 0.000 0.985 175 V HN 0.869 nan 8.190 nan 0.000 0.436 176 A N 2.869 125.733 122.820 0.073 0.000 2.356 176 A HA 0.595 4.915 4.320 0.000 0.000 0.310 176 A C -0.676 176.976 177.584 0.114 0.000 1.075 176 A CA -0.625 51.504 52.037 0.153 0.000 0.746 176 A CB 0.604 19.811 19.000 0.345 0.000 1.221 176 A HN 1.038 nan 8.150 nan 0.000 0.443 177 H N 1.958 121.060 119.070 0.052 0.000 3.004 177 H HA 0.276 4.832 4.556 0.000 0.000 0.267 177 H C -0.502 174.898 175.328 0.120 0.000 1.165 177 H CA -0.530 55.584 56.048 0.111 0.000 1.450 177 H CB 0.025 29.886 29.762 0.164 0.000 1.488 177 H HN 0.659 nan 8.280 nan 0.000 0.478 178 C N 5.478 124.999 119.300 0.368 0.000 2.619 178 C HA 0.127 4.587 4.460 0.000 0.000 0.389 178 C C 0.430 175.564 174.990 0.241 0.000 1.314 178 C CA 0.024 59.195 59.018 0.255 0.000 1.678 178 C CB -1.455 26.397 27.740 0.187 0.000 2.398 178 C HN 0.833 nan 8.230 nan 0.000 0.582 179 E N 2.763 123.028 120.200 0.109 0.000 2.404 179 E HA 0.069 4.419 4.350 0.000 0.000 0.298 179 E C -1.380 175.206 176.600 -0.024 0.000 0.908 179 E CA -0.251 56.160 56.400 0.018 0.000 0.808 179 E CB 0.772 30.395 29.700 -0.128 0.000 1.380 179 E HN 0.727 nan 8.360 nan 0.000 0.392 180 D N 3.779 124.170 120.400 -0.015 0.000 2.339 180 D HA 0.047 4.688 4.640 0.000 0.000 0.256 180 D C 0.505 176.760 176.300 -0.076 0.000 1.214 180 D CA 0.049 54.027 54.000 -0.036 0.000 0.877 180 D CB 0.894 41.678 40.800 -0.027 0.000 1.111 180 D HN 0.481 nan 8.370 nan 0.000 0.478 181 N N 1.425 120.078 118.700 -0.078 0.000 2.137 181 N HA -0.218 4.522 4.740 0.000 0.000 0.190 181 N C 1.804 177.229 175.510 -0.142 0.000 1.017 181 N CA 1.685 54.678 53.050 -0.096 0.000 0.859 181 N CB 0.017 38.462 38.487 -0.071 0.000 1.002 181 N HN 0.476 nan 8.380 nan 0.000 0.428 182 S N -0.586 115.022 115.700 -0.153 0.000 2.481 182 S HA 0.040 4.510 4.470 0.000 0.000 0.231 182 S C 1.403 175.717 174.600 -0.477 0.000 0.996 182 S CA 0.463 58.526 58.200 -0.229 0.000 0.942 182 S CB -0.166 62.946 63.200 -0.146 0.000 0.768 182 S HN 0.255 nan 8.310 nan 0.000 0.520 183 L N 0.514 121.504 121.223 -0.388 0.000 2.667 183 L HA 0.422 4.762 4.340 0.000 0.000 0.232 183 L C 1.549 178.223 176.870 -0.327 0.000 1.138 183 L CA -0.016 54.541 54.840 -0.471 0.000 0.921 183 L CB -0.165 41.820 42.059 -0.123 0.000 1.180 183 L HN 0.289 nan 8.230 nan 0.000 0.487 184 I N -1.062 119.343 120.570 -0.275 0.000 2.353 184 I HA -0.219 3.951 4.170 0.000 0.000 0.248 184 I C 0.662 176.804 176.117 0.042 0.000 1.119 184 I CA 0.636 61.891 61.300 -0.075 0.000 1.417 184 I CB 0.002 37.967 38.000 -0.059 0.000 1.078 184 I HN 0.183 nan 8.210 nan 0.000 0.421 185 Y N 0.846 121.160 120.300 0.024 0.000 3.978 185 Y HA -0.262 4.288 4.550 0.001 0.000 0.219 185 Y C 1.441 177.360 175.900 0.031 0.000 1.153 185 Y CA 0.632 58.746 58.100 0.022 0.000 1.718 185 Y CB -2.329 36.140 38.460 0.015 0.000 1.541 185 Y HN 0.418 nan 8.280 nan 0.000 0.640 186 G N -1.261 107.623 108.800 0.139 0.000 2.168 186 G HA2 -0.139 3.822 3.960 0.000 0.000 0.257 186 G HA3 -0.139 3.822 3.960 0.000 0.000 0.257 186 G C 0.759 175.742 174.900 0.137 0.000 0.997 186 G CA 0.396 45.568 45.100 0.120 0.000 0.708 186 G HN 1.298 nan 8.290 nan 0.000 0.520 187 G N -0.710 108.191 108.800 0.168 0.000 2.569 187 G HA2 0.762 4.722 3.960 0.000 0.000 0.249 187 G HA3 0.762 4.722 3.960 0.000 0.000 0.249 187 G C 0.290 175.328 174.900 0.230 0.000 1.216 187 G CA 0.560 45.760 45.100 0.166 0.000 0.845 187 G HN 1.530 nan 8.290 nan 0.000 0.568 191 E N 3.528 123.441 120.200 -0.478 0.000 2.104 191 E HA 0.496 4.846 4.350 0.000 0.000 0.278 191 E C -0.076 176.162 176.600 -0.604 0.000 1.127 191 E CA 0.594 56.767 56.400 -0.379 0.000 0.897 191 E CB 0.077 29.653 29.700 -0.207 0.000 1.043 191 E HN 0.789 nan 8.360 nan 0.000 0.410 192 G N 3.358 111.991 108.800 -0.278 0.000 2.435 192 G HA2 -0.012 3.948 3.960 0.000 0.000 0.296 192 G HA3 -0.012 3.948 3.960 0.000 0.000 0.296 192 G C -0.044 174.854 174.900 -0.003 0.000 1.240 192 G CA -0.505 44.536 45.100 -0.099 0.000 0.872 192 G HN 0.399 nan 8.290 nan 0.000 0.480 193 K N -0.459 119.971 120.400 0.050 0.000 2.009 193 K HA -0.105 4.215 4.320 0.000 0.000 0.210 193 K C 2.557 179.172 176.600 0.024 0.000 1.049 193 K CA 1.601 57.907 56.287 0.032 0.000 0.929 193 K CB -0.091 32.433 32.500 0.040 0.000 0.714 193 K HN 0.249 nan 8.250 nan 0.000 0.440 194 R N 1.333 121.859 120.500 0.043 0.000 2.081 194 R HA -0.114 4.226 4.340 0.000 0.000 0.235 194 R C 2.347 178.655 176.300 0.012 0.000 1.131 194 R CA 2.062 58.177 56.100 0.025 0.000 0.960 194 R CB -0.430 29.892 30.300 0.037 0.000 0.856 194 R HN 0.318 nan 8.270 nan 0.000 0.436 195 S N -0.090 115.620 115.700 0.016 0.000 2.382 195 S HA -0.136 4.335 4.470 0.000 0.000 0.228 195 S C 1.768 176.360 174.600 -0.012 0.000 1.027 195 S CA 1.089 59.289 58.200 -0.000 0.000 0.991 195 S CB -0.206 62.987 63.200 -0.011 0.000 0.823 195 S HN 0.321 nan 8.310 nan 0.000 0.469 196 K N 1.233 121.624 120.400 -0.015 0.000 2.025 196 K HA -0.042 4.278 4.320 0.000 0.000 0.207 196 K C 2.381 178.973 176.600 -0.015 0.000 1.049 196 K CA 1.564 57.841 56.287 -0.018 0.000 0.933 196 K CB -0.224 32.265 32.500 -0.018 0.000 0.714 196 K HN 0.537 nan 8.250 nan 0.000 0.438 197 E N 0.702 120.896 120.200 -0.011 0.000 2.118 197 E HA -0.177 4.173 4.350 0.000 0.000 0.195 197 E C 1.797 178.386 176.600 -0.018 0.000 0.992 197 E CA 1.009 57.401 56.400 -0.014 0.000 0.804 197 E CB -0.013 29.679 29.700 -0.013 0.000 0.741 197 E HN 0.254 nan 8.360 nan 0.000 0.458 198 L N -0.874 120.338 121.223 -0.019 0.000 2.529 198 L HA 0.170 4.510 4.340 0.000 0.000 0.223 198 L C 1.294 178.151 176.870 -0.021 0.000 1.113 198 L CA 0.266 55.092 54.840 -0.023 0.000 0.861 198 L CB 0.184 42.226 42.059 -0.028 0.000 1.012 198 L HN 0.267 nan 8.230 nan 0.000 0.461 199 G N 1.489 110.279 108.800 -0.018 0.000 2.176 199 G HA2 -0.285 3.676 3.960 0.000 0.000 0.252 199 G HA3 -0.285 3.676 3.960 0.000 0.000 0.252 199 G C 0.019 174.910 174.900 -0.015 0.000 1.024 199 G CA 0.016 45.106 45.100 -0.017 0.000 0.755 199 G HN 0.304 nan 8.290 nan 0.000 0.507 200 I N 1.745 122.307 120.570 -0.013 0.000 2.377 200 I HA 0.341 4.511 4.170 0.000 0.000 0.293 200 I C -1.663 174.453 176.117 -0.000 0.000 0.987 200 I CA -2.641 58.654 61.300 -0.009 0.000 1.185 200 I CB 1.862 39.855 38.000 -0.011 0.000 1.341 200 I HN -0.106 nan 8.210 nan 0.000 0.455 201 P HA 0.095 nan 4.420 nan 0.000 0.266 201 P C -0.201 177.123 177.300 0.040 0.000 1.195 201 P CA -0.005 63.108 63.100 0.022 0.000 0.768 201 P CB 0.665 32.388 31.700 0.039 0.000 0.838 202 G N 2.025 110.843 108.800 0.029 0.000 2.489 202 G HA2 0.658 4.618 3.960 0.000 0.000 0.327 202 G HA3 0.658 4.618 3.960 0.000 0.000 0.327 202 G C -0.882 174.062 174.900 0.072 0.000 1.189 202 G CA -0.932 44.187 45.100 0.032 0.000 0.962 202 G HN 0.422 nan 8.290 nan 0.000 0.486 203 I N 2.344 122.966 120.570 0.087 0.000 2.339 203 I HA 0.285 4.455 4.170 0.000 0.000 0.290 203 I C -1.983 174.182 176.117 0.081 0.000 0.994 203 I CA -2.131 59.242 61.300 0.122 0.000 1.191 203 I CB 2.427 40.511 38.000 0.140 0.000 1.343 203 I HN 0.233 nan 8.210 nan 0.000 0.458 204 P HA 0.150 nan 4.420 nan 0.000 0.275 204 P C -0.155 177.209 177.300 0.107 0.000 1.228 204 P CA -0.205 62.939 63.100 0.073 0.000 0.786 204 P CB 0.917 32.688 31.700 0.118 0.000 0.927 205 N N 1.685 120.458 118.700 0.121 0.000 2.096 205 N HA -0.200 4.540 4.740 0.000 0.000 0.195 205 N C 1.629 177.197 175.510 0.097 0.000 1.017 205 N CA 1.545 54.675 53.050 0.132 0.000 0.870 205 N CB -1.016 37.552 38.487 0.134 0.000 1.024 205 N HN 0.574 nan 8.380 nan 0.000 0.434 206 I N -2.195 118.427 120.570 0.088 0.000 2.530 206 I HA -0.204 3.966 4.170 0.000 0.000 0.257 206 I C 2.406 178.562 176.117 0.066 0.000 1.179 206 I CA 0.797 62.141 61.300 0.074 0.000 1.440 206 I CB -0.887 37.157 38.000 0.073 0.000 1.087 206 I HN 0.121 nan 8.210 nan 0.000 0.440 207 C N 1.528 120.871 119.300 0.071 0.000 2.403 207 C HA -0.222 4.238 4.460 0.000 0.000 0.277 207 C C 2.844 177.866 174.990 0.053 0.000 1.248 207 C CA 2.114 61.159 59.018 0.046 0.000 1.762 207 C CB -0.988 26.781 27.740 0.047 0.000 2.014 207 C HN 0.756 nan 8.230 nan 0.000 0.486 208 E N 0.074 120.317 120.200 0.072 0.000 2.057 208 E HA -0.109 4.241 4.350 0.000 0.000 0.190 208 E C 2.261 178.907 176.600 0.077 0.000 0.969 208 E CA 1.228 57.679 56.400 0.085 0.000 0.812 208 E CB -0.194 29.556 29.700 0.084 0.000 0.777 208 E HN 0.754 nan 8.360 nan 0.000 0.455 209 S N 0.954 116.693 115.700 0.065 0.000 2.383 209 S HA -0.167 4.304 4.470 0.000 0.000 0.229 209 S C 2.268 176.900 174.600 0.054 0.000 1.030 209 S CA 1.529 59.764 58.200 0.058 0.000 1.002 209 S CB -0.984 62.247 63.200 0.051 0.000 0.829 209 S HN 0.324 nan 8.310 nan 0.000 0.467 210 V N -0.057 119.885 119.914 0.047 0.000 2.515 210 V HA -0.147 3.974 4.120 0.000 0.000 0.250 210 V C 2.616 178.730 176.094 0.034 0.000 1.058 210 V CA 2.001 64.321 62.300 0.035 0.000 1.064 210 V CB -1.313 30.526 31.823 0.026 0.000 0.675 210 V HN 0.586 nan 8.190 nan 0.000 0.461 211 Q N 0.094 119.924 119.800 0.050 0.000 2.083 211 Q HA -0.068 4.272 4.340 0.000 0.000 0.198 211 Q C 2.268 178.313 176.000 0.074 0.000 0.969 211 Q CA 2.171 58.008 55.803 0.057 0.000 0.838 211 Q CB -0.176 28.610 28.738 0.080 0.000 0.900 211 Q HN 0.752 nan 8.270 nan 0.000 0.436 212 I N 0.812 121.449 120.570 0.111 0.000 2.163 212 I HA -0.310 3.860 4.170 0.000 0.000 0.243 212 I C 2.458 178.625 176.117 0.084 0.000 1.085 212 I CA 1.171 62.565 61.300 0.156 0.000 1.347 212 I CB -0.541 37.539 38.000 0.135 0.000 1.044 212 I HN 0.251 nan 8.210 nan 0.000 0.408 213 A N 0.696 123.546 122.820 0.049 0.000 1.933 213 A HA -0.240 4.080 4.320 0.000 0.000 0.218 213 A C 2.483 180.059 177.584 -0.013 0.000 1.175 213 A CA 1.737 53.787 52.037 0.022 0.000 0.628 213 A CB -0.647 18.365 19.000 0.020 0.000 0.814 213 A HN 0.378 nan 8.150 nan 0.000 0.444 214 R N -0.351 120.135 120.500 -0.024 0.000 2.062 214 R HA -0.161 4.179 4.340 0.000 0.000 0.231 214 R C 1.416 177.644 176.300 -0.119 0.000 1.136 214 R CA 1.902 57.968 56.100 -0.058 0.000 0.948 214 R CB -0.409 29.865 30.300 -0.044 0.000 0.845 214 R HN 0.410 nan 8.270 nan 0.000 0.430 215 D N 0.359 120.648 120.400 -0.184 0.000 2.144 215 D HA -0.143 4.497 4.640 0.000 0.000 0.199 215 D C 1.928 177.924 176.300 -0.507 0.000 0.984 215 D CA 1.558 55.284 54.000 -0.457 0.000 0.834 215 D CB -0.235 40.086 40.800 -0.799 0.000 0.955 215 D HN 0.315 nan 8.370 nan 0.000 0.465 216 V N -0.899 118.858 119.914 -0.262 0.000 2.490 216 V HA -0.169 3.951 4.120 0.000 0.000 0.250 216 V C 2.281 178.338 176.094 -0.062 0.000 1.061 216 V CA 1.206 63.455 62.300 -0.084 0.000 1.064 216 V CB -0.900 30.957 31.823 0.057 0.000 0.670 216 V HN 0.123 nan 8.190 nan 0.000 0.461 217 L N -0.702 120.475 121.223 -0.076 0.000 2.179 217 L HA 0.042 4.382 4.340 0.000 0.000 0.208 217 L C 2.635 179.459 176.870 -0.076 0.000 1.096 217 L CA 1.158 55.961 54.840 -0.062 0.000 0.779 217 L CB -0.369 41.649 42.059 -0.068 0.000 0.922 217 L HN 0.296 nan 8.230 nan 0.000 0.443 218 L N -0.466 120.694 121.223 -0.106 0.000 2.093 218 L HA -0.135 4.205 4.340 0.000 0.000 0.208 218 L C 2.859 179.744 176.870 0.024 0.000 1.085 218 L CA 1.004 55.811 54.840 -0.055 0.000 0.755 218 L CB -0.695 41.333 42.059 -0.053 0.000 0.904 218 L HN 0.222 nan 8.230 nan 0.000 0.435 219 A N 0.004 122.790 122.820 -0.055 0.000 1.898 219 A HA -0.251 4.069 4.320 0.000 0.000 0.216 219 A C 2.274 179.900 177.584 0.069 0.000 1.181 219 A CA 1.779 53.826 52.037 0.016 0.000 0.620 219 A CB -0.480 18.534 19.000 0.023 0.000 0.819 219 A HN 0.484 nan 8.150 nan 0.000 0.442 220 E N -0.024 120.205 120.200 0.048 0.000 2.077 220 E HA -0.127 4.223 4.350 0.000 0.000 0.193 220 E C 2.045 178.683 176.600 0.063 0.000 0.989 220 E CA 1.099 57.533 56.400 0.056 0.000 0.800 220 E CB -0.252 29.468 29.700 0.033 0.000 0.746 220 E HN 0.522 nan 8.360 nan 0.000 0.452 221 A N 0.942 123.804 122.820 0.070 0.000 1.929 221 A HA 0.060 4.380 4.320 0.000 0.000 0.216 221 A C 2.308 180.008 177.584 0.193 0.000 1.176 221 A CA 1.414 53.520 52.037 0.114 0.000 0.628 221 A CB -0.472 18.569 19.000 0.068 0.000 0.816 221 A HN 0.394 nan 8.150 nan 0.000 0.444 222 A N -1.469 121.473 122.820 0.205 0.000 2.067 222 A HA 0.390 4.711 4.320 0.000 0.000 0.217 222 A C 1.762 179.374 177.584 0.047 0.000 1.156 222 A CA 1.247 53.339 52.037 0.091 0.000 0.683 222 A CB -0.950 18.071 19.000 0.035 0.000 0.808 222 A HN 1.931 nan 8.150 nan 0.000 0.455 223 G N -1.357 107.488 108.800 0.074 0.000 2.289 223 G HA2 -0.215 3.745 3.960 0.000 0.000 0.280 223 G HA3 -0.215 3.745 3.960 0.000 0.000 0.280 223 G C 0.118 175.078 174.900 0.100 0.000 1.089 223 G CA 0.319 45.464 45.100 0.075 0.000 0.939 223 G HN 0.861 nan 8.290 nan 0.000 0.499 224 C N -0.727 118.651 119.300 0.130 0.000 2.547 224 C HA 0.850 5.310 4.460 0.000 0.000 0.411 224 C C 0.798 175.943 174.990 0.259 0.000 1.424 224 C CA -0.605 58.511 59.018 0.163 0.000 1.848 224 C CB 1.480 29.297 27.740 0.129 0.000 2.062 224 C HN 0.648 nan 8.230 nan 0.000 0.504 225 H N 0.636 119.761 119.070 0.092 0.000 2.551 225 H HA 0.448 5.004 4.556 0.000 0.000 0.321 225 H C -1.847 173.487 175.328 0.011 0.000 1.028 225 H CA -0.454 55.511 56.048 -0.138 0.000 1.215 225 H CB 0.881 30.487 29.762 -0.259 0.000 1.414 225 H HN 0.696 nan 8.280 nan 0.000 0.480 226 Y N 6.368 126.673 120.300 0.008 0.000 2.335 226 Y HA 0.244 4.794 4.550 0.000 0.000 0.338 226 Y C -1.365 174.496 175.900 -0.064 0.000 0.977 226 Y CA -0.829 57.249 58.100 -0.038 0.000 1.114 226 Y CB 0.674 39.154 38.460 0.032 0.000 1.182 226 Y HN 0.688 nan 8.280 nan 0.000 0.463 227 H N 6.088 124.726 119.070 -0.721 0.000 2.505 227 H HA 0.526 5.082 4.556 0.000 0.000 0.338 227 H C -1.556 173.385 175.328 -0.646 0.000 1.057 227 H CA -0.662 55.047 56.048 -0.565 0.000 1.202 227 H CB 1.631 31.202 29.762 -0.317 0.000 1.466 227 H HN 0.583 nan 8.280 nan 0.000 0.499 228 V N 5.721 125.077 119.914 -0.929 0.000 2.406 228 V HA 0.074 4.195 4.120 0.000 0.000 0.272 228 V C 0.723 176.473 176.094 -0.573 0.000 1.043 228 V CA -0.574 61.349 62.300 -0.628 0.000 0.915 228 V CB 0.373 31.974 31.823 -0.370 0.000 0.988 228 V HN 0.794 nan 8.190 nan 0.000 0.466 229 C N 4.863 123.949 119.300 -0.357 0.000 2.689 229 C HA 0.209 4.669 4.460 0.000 0.000 0.409 229 C C 0.866 175.546 174.990 -0.516 0.000 1.293 229 C CA -0.558 58.201 59.018 -0.432 0.000 2.136 229 C CB -0.668 26.660 27.740 -0.687 0.000 2.719 229 C HN 1.161 nan 8.230 nan 0.000 0.644 230 H N -0.469 118.534 119.070 -0.111 0.000 1.637 230 H HA -0.052 4.505 4.556 0.000 0.000 0.314 230 H C -0.405 174.766 175.328 -0.263 0.000 0.766 230 H CA -0.010 55.916 56.048 -0.204 0.000 1.056 230 H CB -1.814 27.803 29.762 -0.241 0.000 1.475 230 H HN 0.331 nan 8.280 nan 0.000 0.246 231 V N 2.310 122.167 119.914 -0.095 0.000 2.655 231 V HA 0.146 4.267 4.120 0.000 0.000 0.300 231 V C 1.387 177.344 176.094 -0.228 0.000 1.044 231 V CA 0.750 62.980 62.300 -0.117 0.000 1.095 231 V CB 1.354 33.118 31.823 -0.099 0.000 0.952 231 V HN 1.006 nan 8.190 nan 0.000 0.485 232 S N 1.014 116.593 115.700 -0.201 0.000 2.651 232 S HA 0.126 4.596 4.470 0.000 0.000 0.259 232 S C 0.654 175.206 174.600 -0.080 0.000 1.073 232 S CA 0.320 58.374 58.200 -0.244 0.000 1.090 232 S CB 0.541 63.541 63.200 -0.333 0.000 1.042 232 S HN 0.893 nan 8.310 nan 0.000 0.581 233 T N 0.661 115.194 114.554 -0.034 0.000 2.918 233 T HA 0.492 4.842 4.350 0.000 0.000 0.286 233 T C 0.861 175.566 174.700 0.009 0.000 1.026 233 T CA -0.602 61.502 62.100 0.007 0.000 1.031 233 T CB 1.919 70.813 68.868 0.043 0.000 1.046 233 T HN 0.273 nan 8.240 nan 0.000 0.479 234 K N 1.165 121.577 120.400 0.021 0.000 2.147 234 K HA -0.131 4.189 4.320 0.000 0.000 0.205 234 K C 1.347 177.962 176.600 0.025 0.000 1.049 234 K CA 1.477 57.777 56.287 0.022 0.000 0.936 234 K CB -0.215 32.302 32.500 0.029 0.000 0.722 234 K HN 0.616 nan 8.250 nan 0.000 0.446 235 E N 1.520 121.740 120.200 0.033 0.000 2.072 235 E HA -0.047 4.303 4.350 0.000 0.000 0.190 235 E C 2.122 178.739 176.600 0.029 0.000 0.982 235 E CA 1.307 57.727 56.400 0.033 0.000 0.803 235 E CB -0.093 29.632 29.700 0.041 0.000 0.755 235 E HN 0.252 nan 8.360 nan 0.000 0.453 236 S N 0.237 115.954 115.700 0.028 0.000 2.365 236 S HA -0.183 4.287 4.470 0.000 0.000 0.225 236 S C 2.124 176.732 174.600 0.013 0.000 1.039 236 S CA 1.356 59.570 58.200 0.023 0.000 1.033 236 S CB -0.397 62.811 63.200 0.014 0.000 0.887 236 S HN 0.075 nan 8.310 nan 0.000 0.447 237 V N 1.734 121.651 119.914 0.005 0.000 2.407 237 V HA -0.174 3.947 4.120 0.000 0.000 0.248 237 V C 2.463 178.563 176.094 0.009 0.000 1.055 237 V CA 1.875 64.175 62.300 -0.001 0.000 1.049 237 V CB -0.679 31.142 31.823 -0.003 0.000 0.662 237 V HN 0.388 nan 8.190 nan 0.000 0.455 238 R N -0.001 120.508 120.500 0.016 0.000 2.073 238 R HA -0.125 4.216 4.340 0.000 0.000 0.234 238 R C 2.228 178.541 176.300 0.022 0.000 1.134 238 R CA 1.619 57.730 56.100 0.019 0.000 0.952 238 R CB -0.303 30.010 30.300 0.021 0.000 0.850 238 R HN 0.392 nan 8.270 nan 0.000 0.433 239 V N 1.128 121.058 119.914 0.027 0.000 2.490 239 V HA -0.239 3.882 4.120 0.000 0.000 0.250 239 V C 2.218 178.335 176.094 0.039 0.000 1.061 239 V CA 1.671 63.991 62.300 0.033 0.000 1.064 239 V CB -0.305 31.542 31.823 0.040 0.000 0.670 239 V HN 0.335 nan 8.190 nan 0.000 0.461 240 I N -0.547 120.043 120.570 0.034 0.000 2.277 240 I HA -0.167 4.003 4.170 0.000 0.000 0.243 240 I C 2.695 178.830 176.117 0.030 0.000 1.094 240 I CA 1.361 62.682 61.300 0.035 0.000 1.393 240 I CB -0.424 37.582 38.000 0.010 0.000 1.078 240 I HN 0.167 nan 8.210 nan 0.000 0.417 241 R N 1.182 121.695 120.500 0.020 0.000 2.096 241 R HA -0.230 4.110 4.340 0.000 0.000 0.240 241 R C 1.851 178.165 176.300 0.023 0.000 1.139 241 R CA 2.289 58.400 56.100 0.019 0.000 0.952 241 R CB -0.263 30.045 30.300 0.014 0.000 0.854 241 R HN 0.312 nan 8.270 nan 0.000 0.436 242 D N 0.092 120.506 120.400 0.024 0.000 2.144 242 D HA -0.141 4.499 4.640 0.000 0.000 0.199 242 D C 1.739 178.056 176.300 0.029 0.000 0.984 242 D CA 1.501 55.515 54.000 0.024 0.000 0.834 242 D CB -0.284 40.529 40.800 0.022 0.000 0.955 242 D HN 0.431 nan 8.370 nan 0.000 0.465 243 A N 1.185 124.028 122.820 0.039 0.000 1.898 243 A HA -0.185 4.135 4.320 0.000 0.000 0.216 243 A C 2.076 179.692 177.584 0.054 0.000 1.181 243 A CA 1.303 53.370 52.037 0.051 0.000 0.620 243 A CB -0.317 18.727 19.000 0.073 0.000 0.819 243 A HN 0.121 nan 8.150 nan 0.000 0.442 244 K N -0.884 119.547 120.400 0.051 0.000 2.097 244 K HA -0.100 4.220 4.320 0.000 0.000 0.205 244 K C 2.301 178.920 176.600 0.033 0.000 1.050 244 K CA 1.242 57.557 56.287 0.048 0.000 0.938 244 K CB -0.142 32.382 32.500 0.041 0.000 0.718 244 K HN 0.418 nan 8.250 nan 0.000 0.442 245 R N 0.771 121.287 120.500 0.026 0.000 2.120 245 R HA -0.069 4.271 4.340 0.000 0.000 0.234 245 R C 1.821 178.132 176.300 0.018 0.000 1.123 245 R CA 1.160 57.271 56.100 0.019 0.000 0.975 245 R CB -0.064 30.245 30.300 0.016 0.000 0.866 245 R HN 0.139 nan 8.270 nan 0.000 0.446 246 A N -0.423 122.411 122.820 0.023 0.000 2.235 246 A HA 0.176 4.497 4.320 0.000 0.000 0.208 246 A C 1.263 178.861 177.584 0.023 0.000 1.172 246 A CA 0.774 52.824 52.037 0.021 0.000 0.786 246 A CB -0.185 18.828 19.000 0.023 0.000 0.804 246 A HN 0.532 nan 8.150 nan 0.000 0.479 247 G N -0.936 107.880 108.800 0.027 0.000 2.136 247 G HA2 -0.216 3.744 3.960 0.000 0.000 0.242 247 G HA3 -0.216 3.744 3.960 0.000 0.000 0.242 247 G C 0.050 174.977 174.900 0.045 0.000 0.989 247 G CA 0.221 45.335 45.100 0.024 0.000 0.682 247 G HN 0.467 nan 8.290 nan 0.000 0.522 248 I N 0.457 121.067 120.570 0.067 0.000 2.428 248 I HA 0.180 4.350 4.170 0.000 0.000 0.289 248 I C 1.125 177.344 176.117 0.169 0.000 1.019 248 I CA -0.648 60.716 61.300 0.106 0.000 1.351 248 I CB 0.936 38.995 38.000 0.098 0.000 1.412 248 I HN 0.214 nan 8.210 nan 0.000 0.513 249 H N 6.467 125.578 119.070 0.068 0.000 3.198 249 H HA 0.298 4.854 4.556 0.000 0.000 0.255 249 H C -0.929 174.506 175.328 0.178 0.000 1.729 249 H CA -0.436 55.650 56.048 0.064 0.000 1.495 249 H CB 0.442 30.218 29.762 0.024 0.000 1.807 249 H HN 0.368 nan 8.280 nan 0.000 0.554 250 V N 4.579 124.613 119.914 0.200 0.000 2.628 250 V HA 0.494 4.615 4.120 0.000 0.000 0.306 250 V C -0.252 175.890 176.094 0.080 0.000 1.045 250 V CA -0.134 62.259 62.300 0.154 0.000 0.905 250 V CB 2.105 34.046 31.823 0.197 0.000 0.997 250 V HN 0.781 nan 8.190 nan 0.000 0.436 251 T N 3.207 117.777 114.554 0.026 0.000 2.887 251 T HA 0.967 5.317 4.350 0.000 0.000 0.292 251 T C -0.483 174.107 174.700 -0.183 0.000 1.087 251 T CA -0.323 61.797 62.100 0.034 0.000 1.009 251 T CB 1.885 70.864 68.868 0.184 0.000 1.203 251 T HN 1.818 nan 8.240 nan 0.000 0.518 252 A N 0.757 123.471 122.820 -0.176 0.000 2.606 252 A HA 0.795 5.116 4.320 0.000 0.000 0.293 252 A C -1.025 176.469 177.584 -0.151 0.000 1.082 252 A CA -0.979 50.827 52.037 -0.385 0.000 0.685 252 A CB 1.551 20.415 19.000 -0.227 0.000 1.284 252 A HN 1.175 nan 8.150 nan 0.000 0.408 253 E N 0.173 120.276 120.200 -0.162 0.000 2.336 253 E HA 0.770 5.121 4.350 0.000 0.000 0.267 253 E C -1.694 174.885 176.600 -0.035 0.000 0.906 253 E CA -0.927 55.495 56.400 0.036 0.000 0.781 253 E CB 2.224 32.058 29.700 0.224 0.000 1.261 253 E HN 0.863 nan 8.360 nan 0.000 0.436 254 V N 1.130 121.030 119.914 -0.022 0.000 2.876 254 V HA 0.492 4.612 4.120 0.000 0.000 0.312 254 V C -0.487 175.592 176.094 -0.025 0.000 1.085 254 V CA -0.064 62.209 62.300 -0.046 0.000 0.945 254 V CB 2.226 34.009 31.823 -0.067 0.000 1.017 254 V HN 0.988 nan 8.190 nan 0.000 0.428 255 T N 3.330 117.855 114.554 -0.049 0.000 2.918 255 T HA 0.511 4.861 4.350 0.000 0.000 0.283 255 T C -2.037 172.573 174.700 -0.149 0.000 1.001 255 T CA -1.579 60.441 62.100 -0.134 0.000 1.041 255 T CB 1.447 70.062 68.868 -0.421 0.000 1.028 255 T HN 0.504 nan 8.240 nan 0.000 0.511 256 P HA -0.151 nan 4.420 nan 0.000 0.217 256 P C 1.578 178.879 177.300 0.002 0.000 1.150 256 P CA 1.243 64.336 63.100 -0.013 0.000 0.832 256 P CB -0.202 31.503 31.700 0.009 0.000 0.787 257 H N -2.441 116.682 119.070 0.087 0.000 2.423 257 H HA -0.058 4.498 4.556 0.000 0.000 0.297 257 H C 1.558 176.872 175.328 -0.022 0.000 1.075 257 H CA 1.117 57.233 56.048 0.112 0.000 1.342 257 H CB -1.380 28.405 29.762 0.039 0.000 1.395 257 H HN 0.318 nan 8.280 nan 0.000 0.530 258 H N 0.540 119.511 119.070 -0.165 0.000 2.502 258 H HA 0.100 4.656 4.556 0.000 0.000 0.283 258 H C 2.353 177.682 175.328 0.002 0.000 1.015 258 H CA 0.514 56.526 56.048 -0.060 0.000 1.298 258 H CB 0.509 30.197 29.762 -0.123 0.000 1.411 258 H HN 0.319 nan 8.280 nan 0.000 0.556 259 L N 0.063 121.352 121.223 0.110 0.000 2.270 259 L HA -0.042 4.298 4.340 0.000 0.000 0.210 259 L C 1.939 178.900 176.870 0.151 0.000 1.104 259 L CA 0.557 55.490 54.840 0.156 0.000 0.804 259 L CB 0.090 42.249 42.059 0.167 0.000 0.937 259 L HN 0.145 nan 8.230 nan 0.000 0.450 260 L N -1.344 119.920 121.223 0.068 0.000 2.575 260 L HA 0.225 4.565 4.340 0.000 0.000 0.228 260 L C 0.234 177.117 176.870 0.022 0.000 1.075 260 L CA 0.065 54.865 54.840 -0.066 0.000 0.867 260 L CB 0.486 42.491 42.059 -0.090 0.000 1.097 260 L HN 0.056 nan 8.230 nan 0.000 0.485 261 L N -0.981 120.296 121.223 0.091 0.000 2.333 261 L HA 0.588 4.928 4.340 0.000 0.000 0.263 261 L C -0.189 176.721 176.870 0.067 0.000 1.014 261 L CA -0.527 54.366 54.840 0.088 0.000 0.820 261 L CB 2.188 44.302 42.059 0.093 0.000 1.352 261 L HN -0.034 nan 8.230 nan 0.000 0.421 262 T N -4.067 110.521 114.554 0.057 0.000 2.742 262 T HA 0.244 4.594 4.350 0.000 0.000 0.282 262 T C 0.723 175.444 174.700 0.035 0.000 1.025 262 T CA -0.375 61.746 62.100 0.036 0.000 1.020 262 T CB 1.477 70.358 68.868 0.022 0.000 1.317 262 T HN 0.787 nan 8.240 nan 0.000 0.538 263 E N 0.391 120.605 120.200 0.023 0.000 2.171 263 E HA -0.234 4.116 4.350 0.000 0.000 0.197 263 E C 0.882 177.490 176.600 0.012 0.000 0.997 263 E CA 1.679 58.105 56.400 0.043 0.000 0.810 263 E CB -0.510 29.248 29.700 0.097 0.000 0.738 263 E HN 0.622 nan 8.360 nan 0.000 0.467 264 D N 1.358 121.764 120.400 0.011 0.000 2.264 264 D HA -0.117 4.523 4.640 0.000 0.000 0.208 264 D C 1.082 177.364 176.300 -0.030 0.000 0.966 264 D CA 0.862 54.859 54.000 -0.005 0.000 0.864 264 D CB -0.153 40.652 40.800 0.009 0.000 0.933 264 D HN 0.340 nan 8.370 nan 0.000 0.499 265 D N 0.486 120.873 120.400 -0.022 0.000 2.355 265 D HA 0.038 4.679 4.640 0.000 0.000 0.218 265 D C 0.813 176.978 176.300 -0.225 0.000 1.004 265 D CA 0.087 54.066 54.000 -0.034 0.000 0.880 265 D CB 0.856 41.700 40.800 0.073 0.000 0.911 265 D HN 0.272 nan 8.370 nan 0.000 0.528 266 I N 3.492 123.893 120.570 -0.282 0.000 2.421 266 I HA 0.014 4.184 4.170 0.000 0.000 0.291 266 I C -1.144 174.718 176.117 -0.425 0.000 1.089 266 I CA -1.266 59.698 61.300 -0.559 0.000 1.354 266 I CB 1.232 39.067 38.000 -0.276 0.000 1.413 266 I HN -0.216 nan 8.210 nan 0.000 0.513 267 P HA 0.085 nan 4.420 nan 0.000 0.231 267 P C 0.606 177.797 177.300 -0.182 0.000 1.168 267 P CA 0.685 63.623 63.100 -0.271 0.000 0.779 267 P CB 0.723 32.283 31.700 -0.233 0.000 0.844 268 G N -0.251 108.432 108.800 -0.195 0.000 2.335 268 G HA2 0.001 3.961 3.960 0.000 0.000 0.291 268 G HA3 0.001 3.961 3.960 0.000 0.000 0.291 268 G C -1.552 173.292 174.900 -0.095 0.000 1.261 268 G CA -0.596 44.437 45.100 -0.112 0.000 0.871 268 G HN -0.024 nan 8.290 nan 0.000 0.491 269 N N 1.539 120.204 118.700 -0.058 0.000 2.454 269 N HA 0.110 4.850 4.740 0.000 0.000 0.285 269 N C -0.669 174.823 175.510 -0.030 0.000 1.233 269 N CA 0.076 53.100 53.050 -0.043 0.000 1.036 269 N CB -0.295 38.170 38.487 -0.036 0.000 1.423 269 N HN 0.493 nan 8.380 nan 0.000 0.495 270 N N 1.796 120.488 118.700 -0.013 0.000 2.549 270 N HA 0.275 5.016 4.740 0.000 0.000 0.281 270 N C 0.123 175.681 175.510 0.079 0.000 1.084 270 N CA -0.496 52.582 53.050 0.046 0.000 0.862 270 N CB 1.428 39.976 38.487 0.102 0.000 1.333 270 N HN 0.294 nan 8.380 nan 0.000 0.523 271 A N 4.063 126.886 122.820 0.005 0.000 2.178 271 A HA -0.040 4.280 4.320 0.000 0.000 0.218 271 A C 1.770 179.322 177.584 -0.053 0.000 1.157 271 A CA 0.586 52.592 52.037 -0.051 0.000 0.689 271 A CB -0.404 18.533 19.000 -0.104 0.000 0.787 271 A HN 0.699 nan 8.150 nan 0.000 0.465 272 I N -1.514 119.045 120.570 -0.019 0.000 2.567 272 I HA -0.186 3.984 4.170 0.000 0.000 0.257 272 I C 1.228 177.163 176.117 -0.302 0.000 1.184 272 I CA 1.297 62.510 61.300 -0.145 0.000 1.451 272 I CB -1.166 36.741 38.000 -0.154 0.000 1.089 272 I HN 0.457 nan 8.210 nan 0.000 0.441 273 Y N 0.593 120.817 120.300 -0.126 0.000 2.468 273 Y HA 0.191 4.742 4.550 0.001 0.000 0.268 273 Y C 1.438 177.277 175.900 -0.100 0.000 1.177 273 Y CA -0.121 57.899 58.100 -0.133 0.000 1.265 273 Y CB -0.087 38.310 38.460 -0.105 0.000 1.103 273 Y HN 0.049 nan 8.280 nan 0.000 0.522 277 P HA 0.345 nan 4.420 nan 0.000 0.272 277 P C -2.651 174.781 177.300 0.220 0.000 1.230 277 P CA -0.747 62.330 63.100 -0.040 0.000 0.788 277 P CB 0.092 31.706 31.700 -0.145 0.000 0.949 278 P HA 0.189 nan 4.420 nan 0.000 0.274 278 P C -0.279 177.219 177.300 0.331 0.000 1.256 278 P CA -0.277 62.993 63.100 0.283 0.000 0.795 278 P CB 0.642 32.504 31.700 0.270 0.000 1.038 279 L N 1.033 122.374 121.223 0.197 0.000 2.361 279 L HA 0.257 4.597 4.340 0.000 0.000 0.278 279 L C 1.553 178.463 176.870 0.067 0.000 1.113 279 L CA -0.078 54.841 54.840 0.131 0.000 0.849 279 L CB -0.111 41.988 42.059 0.066 0.000 1.155 279 L HN 0.331 nan 8.230 nan 0.000 0.452 280 R N 1.499 121.971 120.500 -0.046 0.000 2.745 280 R HA 0.465 4.806 4.340 0.000 0.000 0.214 280 R C 0.279 176.339 176.300 -0.401 0.000 1.456 280 R CA -0.623 55.180 56.100 -0.494 0.000 0.974 280 R CB 0.578 30.590 30.300 -0.479 0.000 2.210 280 R HN 0.719 nan 8.270 nan 0.000 0.520 281 S N -0.660 114.763 115.700 -0.462 0.000 2.645 281 S HA 0.044 4.514 4.470 0.000 0.000 0.266 281 S C 1.040 175.609 174.600 -0.051 0.000 1.258 281 S CA -0.529 57.582 58.200 -0.150 0.000 0.990 281 S CB 1.316 64.496 63.200 -0.033 0.000 0.967 281 S HN 0.466 nan 8.310 nan 0.000 0.556 282 T N 1.517 116.070 114.554 -0.002 0.000 2.737 282 T HA -0.114 4.236 4.350 0.000 0.000 0.269 282 T C 1.443 176.159 174.700 0.027 0.000 1.040 282 T CA 2.183 64.296 62.100 0.022 0.000 1.142 282 T CB -0.562 68.325 68.868 0.030 0.000 0.861 282 T HN 0.731 nan 8.240 nan 0.000 0.456 283 E N 0.990 121.204 120.200 0.022 0.000 2.107 283 E HA -0.064 4.286 4.350 0.000 0.000 0.191 283 E C 2.180 178.795 176.600 0.024 0.000 0.982 283 E CA 0.818 57.235 56.400 0.029 0.000 0.809 283 E CB -0.223 29.497 29.700 0.034 0.000 0.756 283 E HN 0.472 nan 8.360 nan 0.000 0.459 284 D N 0.127 120.530 120.400 0.004 0.000 2.084 284 D HA -0.155 4.485 4.640 0.000 0.000 0.194 284 D C 1.988 178.299 176.300 0.017 0.000 0.990 284 D CA 0.874 54.873 54.000 -0.002 0.000 0.826 284 D CB -0.173 40.598 40.800 -0.048 0.000 0.971 284 D HN 0.071 nan 8.370 nan 0.000 0.453 285 R N 1.075 121.592 120.500 0.028 0.000 2.091 285 R HA -0.151 4.189 4.340 0.000 0.000 0.238 285 R C 2.003 178.348 176.300 0.075 0.000 1.136 285 R CA 1.289 57.426 56.100 0.062 0.000 0.959 285 R CB 0.034 30.377 30.300 0.072 0.000 0.856 285 R HN 0.198 nan 8.270 nan 0.000 0.437 286 E N -0.400 119.840 120.200 0.067 0.000 2.110 286 E HA -0.181 4.170 4.350 0.000 0.000 0.193 286 E C 1.866 178.502 176.600 0.061 0.000 0.988 286 E CA 1.148 57.593 56.400 0.075 0.000 0.804 286 E CB -0.055 29.683 29.700 0.064 0.000 0.745 286 E HN 0.464 nan 8.360 nan 0.000 0.458 287 A N 0.888 123.733 122.820 0.043 0.000 1.898 287 A HA -0.127 4.193 4.320 0.000 0.000 0.216 287 A C 2.138 179.735 177.584 0.022 0.000 1.181 287 A CA 0.881 52.935 52.037 0.030 0.000 0.620 287 A CB -0.481 18.532 19.000 0.022 0.000 0.819 287 A HN 0.122 nan 8.150 nan 0.000 0.442 288 L N -1.173 120.063 121.223 0.022 0.000 2.056 288 L HA -0.151 4.189 4.340 0.000 0.000 0.207 288 L C 2.552 179.426 176.870 0.007 0.000 1.078 288 L CA 1.054 55.897 54.840 0.005 0.000 0.749 288 L CB -0.584 41.483 42.059 0.013 0.000 0.901 288 L HN 0.413 nan 8.230 nan 0.000 0.433 289 L N 0.239 121.494 121.223 0.053 0.000 2.017 289 L HA -0.222 4.118 4.340 0.000 0.000 0.208 289 L C 2.517 179.415 176.870 0.047 0.000 1.073 289 L CA 1.793 56.682 54.840 0.082 0.000 0.745 289 L CB -0.566 41.597 42.059 0.174 0.000 0.894 289 L HN 0.256 nan 8.230 nan 0.000 0.432 290 E N -1.113 119.116 120.200 0.048 0.000 2.118 290 E HA -0.199 4.151 4.350 0.000 0.000 0.195 290 E C 2.029 178.628 176.600 -0.002 0.000 0.992 290 E CA 1.109 57.527 56.400 0.030 0.000 0.804 290 E CB -0.377 29.344 29.700 0.034 0.000 0.741 290 E HN 0.625 nan 8.360 nan 0.000 0.458 291 G N 0.945 109.737 108.800 -0.013 0.000 2.403 291 G HA2 -0.218 3.743 3.960 0.000 0.000 0.216 291 G HA3 -0.218 3.743 3.960 0.000 0.000 0.216 291 G C 1.481 176.344 174.900 -0.062 0.000 1.154 291 G CA 0.542 45.624 45.100 -0.029 0.000 0.784 291 G HN 0.267 nan 8.290 nan 0.000 0.538 292 L N 0.413 121.572 121.223 -0.107 0.000 2.056 292 L HA 0.146 4.487 4.340 0.000 0.000 0.207 292 L C 2.685 179.448 176.870 -0.178 0.000 1.078 292 L CA 1.268 55.978 54.840 -0.216 0.000 0.749 292 L CB -0.288 41.540 42.059 -0.385 0.000 0.901 292 L HN 0.163 nan 8.230 nan 0.000 0.433 293 L N -0.127 121.016 121.223 -0.132 0.000 2.046 293 L HA -0.173 4.167 4.340 0.000 0.000 0.208 293 L C 1.835 178.681 176.870 -0.039 0.000 1.077 293 L CA 1.529 56.316 54.840 -0.088 0.000 0.747 293 L CB -0.865 41.160 42.059 -0.057 0.000 0.896 293 L HN 0.483 nan 8.230 nan 0.000 0.432 294 D N -0.959 119.425 120.400 -0.026 0.000 2.340 294 D HA 0.041 4.681 4.640 0.000 0.000 0.220 294 D C 1.387 177.683 176.300 -0.007 0.000 1.039 294 D CA 0.777 54.770 54.000 -0.012 0.000 0.866 294 D CB 0.350 41.147 40.800 -0.005 0.000 0.913 294 D HN 0.285 nan 8.370 nan 0.000 0.523 295 G N -0.638 108.157 108.800 -0.009 0.000 2.175 295 G HA2 -0.342 3.618 3.960 0.000 0.000 0.244 295 G HA3 -0.342 3.618 3.960 0.000 0.000 0.244 295 G C 1.196 176.097 174.900 0.002 0.000 0.982 295 G CA 0.565 45.669 45.100 0.006 0.000 0.641 295 G HN 0.353 nan 8.290 nan 0.000 0.527 296 T N 0.490 115.039 114.554 -0.009 0.000 2.746 296 T HA 0.130 4.481 4.350 0.000 0.000 0.267 296 T C 1.318 176.007 174.700 -0.019 0.000 1.039 296 T CA 1.239 63.335 62.100 -0.008 0.000 1.142 296 T CB 0.092 68.954 68.868 -0.009 0.000 0.866 296 T HN 0.460 nan 8.240 nan 0.000 0.444 297 I N 1.694 122.242 120.570 -0.037 0.000 2.331 297 I HA 0.184 4.354 4.170 0.000 0.000 0.292 297 I C 0.375 176.476 176.117 -0.026 0.000 0.998 297 I CA -0.422 60.847 61.300 -0.051 0.000 1.267 297 I CB 1.801 39.751 38.000 -0.083 0.000 1.386 297 I HN 0.032 nan 8.210 nan 0.000 0.476 298 D N 3.949 124.360 120.400 0.018 0.000 2.137 298 D HA -0.033 4.607 4.640 0.000 0.000 0.202 298 D C 0.393 176.765 176.300 0.120 0.000 0.970 298 D CA 1.022 55.067 54.000 0.075 0.000 0.837 298 D CB 0.224 41.085 40.800 0.102 0.000 0.981 298 D HN 0.682 nan 8.370 nan 0.000 0.475 299 C N -1.556 117.814 119.300 0.118 0.000 3.316 299 C HA 0.674 5.134 4.460 0.000 0.000 0.360 299 C C -0.981 174.064 174.990 0.092 0.000 1.560 299 C CA -1.502 57.613 59.018 0.162 0.000 1.229 299 C CB 0.483 28.369 27.740 0.243 0.000 1.823 299 C HN 0.045 nan 8.230 nan 0.000 0.440 300 I N 1.780 122.430 120.570 0.135 0.000 2.460 300 I HA 0.685 4.856 4.170 0.000 0.000 0.298 300 I C 0.413 176.632 176.117 0.169 0.000 0.989 300 I CA -0.171 61.195 61.300 0.109 0.000 1.173 300 I CB 1.715 39.784 38.000 0.115 0.000 1.338 300 I HN 1.101 nan 8.210 nan 0.000 0.456 301 A N 2.546 125.445 122.820 0.131 0.000 2.515 301 A HA 0.551 4.872 4.320 0.000 0.000 0.298 301 A C 0.316 177.939 177.584 0.065 0.000 1.059 301 A CA -0.262 51.850 52.037 0.125 0.000 0.698 301 A CB 1.452 20.554 19.000 0.170 0.000 1.289 301 A HN 0.791 nan 8.150 nan 0.000 0.404 302 T N -1.892 112.681 114.554 0.032 0.000 3.035 302 T HA 0.090 4.440 4.350 0.000 0.000 0.259 302 T C 0.607 175.369 174.700 0.104 0.000 1.078 302 T CA 1.357 63.496 62.100 0.065 0.000 1.132 302 T CB -0.321 68.560 68.868 0.022 0.000 0.900 302 T HN 1.229 nan 8.240 nan 0.000 0.480 303 D N 1.205 121.600 120.400 -0.007 0.000 2.708 303 D HA -0.240 4.400 4.640 0.000 0.000 0.236 303 D C -0.196 176.215 176.300 0.184 0.000 1.146 303 D CA 0.612 54.600 54.000 -0.020 0.000 0.662 303 D CB -2.536 38.190 40.800 -0.123 0.000 1.059 303 D HN 0.882 nan 8.370 nan 0.000 0.428 304 H N 0.007 119.107 119.070 0.050 0.000 3.237 304 H HA 0.311 4.867 4.556 0.000 0.000 0.270 304 H C 0.071 175.448 175.328 0.083 0.000 0.900 304 H CA 1.228 57.277 56.048 0.000 0.000 1.415 304 H CB 0.240 29.946 29.762 -0.094 0.000 1.484 304 H HN 0.296 nan 8.280 nan 0.000 0.540 305 A N 7.804 130.441 122.820 -0.304 0.000 3.159 305 A HA 0.302 4.622 4.320 0.000 0.000 0.330 305 A C -2.742 174.558 177.584 -0.473 0.000 1.032 305 A CA -1.512 50.362 52.037 -0.272 0.000 0.841 305 A CB 0.165 19.088 19.000 -0.128 0.000 1.093 305 A HN 0.588 nan 8.150 nan 0.000 0.478 306 P HA 0.261 nan 4.420 nan 0.000 0.268 306 P C -0.671 176.278 177.300 -0.585 0.000 1.205 306 P CA 0.743 63.563 63.100 -0.466 0.000 0.771 306 P CB 0.597 32.096 31.700 -0.334 0.000 0.858 307 H N -0.409 118.552 119.070 -0.181 0.000 2.980 307 H HA 0.574 5.130 4.556 0.000 0.000 0.367 307 H C -0.248 175.011 175.328 -0.115 0.000 1.206 307 H CA -0.934 55.016 56.048 -0.163 0.000 1.126 307 H CB 1.772 31.462 29.762 -0.119 0.000 1.838 307 H HN 0.477 nan 8.280 nan 0.000 0.552 308 A N 1.079 123.940 122.820 0.068 0.000 2.366 308 A HA 0.164 4.484 4.320 0.000 0.000 0.249 308 A C 1.239 178.875 177.584 0.085 0.000 1.084 308 A CA -0.260 51.834 52.037 0.094 0.000 0.794 308 A CB 0.458 19.607 19.000 0.247 0.000 1.034 308 A HN 0.937 nan 8.150 nan 0.000 0.491 309 R N -0.082 120.461 120.500 0.072 0.000 2.073 309 R HA -0.130 4.211 4.340 0.000 0.000 0.234 309 R C 0.896 177.217 176.300 0.035 0.000 1.134 309 R CA 1.844 57.972 56.100 0.047 0.000 0.952 309 R CB -0.200 30.125 30.300 0.042 0.000 0.850 309 R HN 0.786 nan 8.270 nan 0.000 0.433 310 D N 0.347 120.774 120.400 0.046 0.000 2.219 310 D HA -0.123 4.517 4.640 0.000 0.000 0.205 310 D C 1.650 177.960 176.300 0.016 0.000 0.970 310 D CA 1.060 55.077 54.000 0.027 0.000 0.851 310 D CB -0.003 40.814 40.800 0.029 0.000 0.943 310 D HN 0.345 nan 8.370 nan 0.000 0.488 311 E N 0.176 120.395 120.200 0.032 0.000 2.072 311 E HA -0.092 4.258 4.350 0.000 0.000 0.191 311 E C 1.594 178.159 176.600 -0.058 0.000 0.985 311 E CA 0.716 57.113 56.400 -0.004 0.000 0.801 311 E CB 0.215 29.929 29.700 0.023 0.000 0.750 311 E HN 0.032 nan 8.360 nan 0.000 0.452 312 K N -0.074 120.301 120.400 -0.042 0.000 2.444 312 K HA 0.149 4.469 4.320 0.000 0.000 0.193 312 K C 1.406 177.978 176.600 -0.046 0.000 1.024 312 K CA 0.299 56.546 56.287 -0.066 0.000 1.077 312 K CB 0.696 33.168 32.500 -0.046 0.000 0.833 312 K HN 0.030 nan 8.250 nan 0.000 0.517 313 A N 0.838 123.641 122.820 -0.029 0.000 2.123 313 A HA -0.015 4.305 4.320 0.000 0.000 0.214 313 A C 0.980 178.547 177.584 -0.029 0.000 1.152 313 A CA 0.287 52.312 52.037 -0.021 0.000 0.728 313 A CB -0.022 18.973 19.000 -0.009 0.000 0.814 313 A HN 0.280 nan 8.150 nan 0.000 0.464 314 Q N 0.405 120.179 119.800 -0.043 0.000 2.443 314 Q HA 0.268 4.609 4.340 0.000 0.000 0.232 314 Q C -2.139 173.825 176.000 -0.059 0.000 1.026 314 Q CA -1.858 53.916 55.803 -0.049 0.000 0.924 314 Q CB -0.094 28.609 28.738 -0.059 0.000 1.256 314 Q HN 0.209 nan 8.270 nan 0.000 0.519 318 K N 0.430 120.763 120.400 -0.110 0.000 2.365 318 K HA 0.478 4.798 4.320 0.000 0.000 0.195 318 K C 0.681 177.195 176.600 -0.142 0.000 1.079 318 K CA 0.477 56.704 56.287 -0.101 0.000 0.979 318 K CB 1.046 33.504 32.500 -0.070 0.000 0.929 318 K HN 0.047 nan 8.250 nan 0.000 0.523 319 A N 3.581 126.288 122.820 -0.188 0.000 2.386 319 A HA 0.266 4.587 4.320 0.000 0.000 0.248 319 A C -2.297 175.082 177.584 -0.341 0.000 1.082 319 A CA -1.182 50.717 52.037 -0.230 0.000 0.789 319 A CB -0.221 18.652 19.000 -0.211 0.000 1.025 319 A HN -0.045 nan 8.150 nan 0.000 0.490 320 P HA 0.217 nan 4.420 nan 0.000 0.272 320 P C -0.855 176.188 177.300 -0.428 0.000 1.230 320 P CA 0.055 62.894 63.100 -0.435 0.000 0.788 320 P CB 0.277 31.510 31.700 -0.777 0.000 0.949 321 F N 0.497 120.335 119.950 -0.186 0.000 2.410 321 F HA 0.577 5.104 4.527 0.000 0.000 0.348 321 F C 1.371 177.177 175.800 0.011 0.000 1.106 321 F CA 0.982 58.939 58.000 -0.073 0.000 1.163 321 F CB 0.900 39.898 39.000 -0.004 0.000 1.129 321 F HN 0.569 nan 8.300 nan 0.000 0.516 322 G N 3.472 112.372 108.800 0.167 0.000 2.306 322 G HA2 0.347 4.307 3.960 0.000 0.000 0.340 322 G HA3 0.347 4.307 3.960 0.000 0.000 0.340 322 G C -1.699 173.192 174.900 -0.014 0.000 1.630 322 G CA -0.978 44.186 45.100 0.107 0.000 0.937 322 G HN 0.872 nan 8.290 nan 0.000 0.693 323 I N -0.713 119.764 120.570 -0.155 0.000 2.689 323 I HA 0.867 5.037 4.170 0.000 0.000 0.299 323 I C 0.557 176.521 176.117 -0.255 0.000 1.059 323 I CA -1.616 59.549 61.300 -0.224 0.000 1.055 323 I CB 2.154 39.952 38.000 -0.336 0.000 1.243 323 I HN 0.785 nan 8.210 nan 0.000 0.425 324 V N 1.825 121.573 119.914 -0.278 0.000 2.924 324 V HA 0.779 4.899 4.120 0.000 0.000 0.305 324 V C 0.729 176.754 176.094 -0.115 0.000 1.073 324 V CA 0.704 62.767 62.300 -0.395 0.000 1.098 324 V CB 0.743 32.327 31.823 -0.399 0.000 1.000 324 V HN 1.169 nan 8.190 nan 0.000 0.484 325 G N 0.869 109.751 108.800 0.138 0.000 3.601 325 G HA2 0.039 4.000 3.960 0.000 0.000 0.192 325 G HA3 0.039 4.000 3.960 0.000 0.000 0.192 325 G C 0.957 175.923 174.900 0.110 0.000 1.184 325 G CA 0.585 45.761 45.100 0.126 0.000 0.891 325 G HN 0.686 nan 8.290 nan 0.000 0.706 326 S N 0.946 116.690 115.700 0.073 0.000 2.368 326 S HA -0.068 4.402 4.470 0.000 0.000 0.225 326 S C 1.945 176.590 174.600 0.075 0.000 1.030 326 S CA 1.404 59.533 58.200 -0.118 0.000 0.999 326 S CB -0.063 62.834 63.200 -0.505 0.000 0.844 326 S HN 0.560 nan 8.310 nan 0.000 0.459 327 E N 0.283 120.447 120.200 -0.059 0.000 2.371 327 E HA -0.030 4.321 4.350 0.000 0.000 0.194 327 E C 1.776 178.412 176.600 0.061 0.000 1.012 327 E CA 1.297 57.674 56.400 -0.038 0.000 0.860 327 E CB -0.002 29.606 29.700 -0.154 0.000 0.811 327 E HN 0.667 nan 8.360 nan 0.000 0.502 328 T N -2.840 111.747 114.554 0.054 0.000 2.985 328 T HA 0.380 4.731 4.350 0.000 0.000 0.254 328 T C 1.916 176.637 174.700 0.035 0.000 1.021 328 T CA 0.281 62.416 62.100 0.059 0.000 0.957 328 T CB 0.467 69.351 68.868 0.026 0.000 1.047 328 T HN 0.076 nan 8.240 nan 0.000 0.511 329 A N 1.975 124.866 122.820 0.119 0.000 1.852 329 A HA -0.028 4.293 4.320 0.000 0.000 0.217 329 A C 1.904 179.558 177.584 0.116 0.000 1.215 329 A CA 1.837 53.954 52.037 0.133 0.000 0.641 329 A CB -1.375 17.810 19.000 0.309 0.000 0.838 329 A HN 0.512 nan 8.150 nan 0.000 0.450 330 F N 1.299 121.261 119.950 0.020 0.000 2.102 330 F HA -0.047 4.481 4.527 0.001 0.000 0.298 330 F C -0.664 175.204 175.800 0.114 0.000 1.105 330 F CA 1.996 59.993 58.000 -0.006 0.000 1.239 330 F CB -0.892 38.059 39.000 -0.081 0.000 0.991 330 F HN 0.174 nan 8.300 nan 0.000 0.474 331 P HA -0.164 nan 4.420 nan 0.000 0.217 331 P C 1.994 179.345 177.300 0.085 0.000 1.150 331 P CA 1.652 64.874 63.100 0.204 0.000 0.832 331 P CB -0.098 31.732 31.700 0.217 0.000 0.787 332 L N -1.488 119.721 121.223 -0.023 0.000 1.994 332 L HA -0.163 4.177 4.340 0.000 0.000 0.208 332 L C 2.506 179.320 176.870 -0.093 0.000 1.071 332 L CA 1.453 56.215 54.840 -0.131 0.000 0.745 332 L CB -1.005 40.797 42.059 -0.429 0.000 0.892 332 L HN -0.063 nan 8.230 nan 0.000 0.431 333 L N -1.727 119.443 121.223 -0.089 0.000 2.056 333 L HA -0.255 4.086 4.340 0.000 0.000 0.207 333 L C 2.611 179.448 176.870 -0.056 0.000 1.078 333 L CA 1.243 56.076 54.840 -0.011 0.000 0.749 333 L CB -0.661 41.416 42.059 0.030 0.000 0.901 333 L HN 0.220 nan 8.230 nan 0.000 0.433 334 Y N 0.978 121.068 120.300 -0.349 0.000 2.181 334 Y HA -0.277 4.274 4.550 0.001 0.000 0.288 334 Y C 2.627 178.452 175.900 -0.126 0.000 1.146 334 Y CA 2.216 60.107 58.100 -0.348 0.000 1.164 334 Y CB -0.404 37.669 38.460 -0.645 0.000 0.982 334 Y HN 0.064 nan 8.280 nan 0.000 0.515 335 T N -1.194 113.353 114.554 -0.011 0.000 2.777 335 T HA -0.208 4.142 4.350 0.000 0.000 0.266 335 T C 1.495 176.103 174.700 -0.153 0.000 1.040 335 T CA 1.902 63.989 62.100 -0.021 0.000 1.141 335 T CB -0.559 68.422 68.868 0.189 0.000 0.868 335 T HN 0.572 nan 8.240 nan 0.000 0.444 336 H N -0.082 118.822 119.070 -0.276 0.000 2.307 336 H HA 0.104 4.660 4.556 0.000 0.000 0.303 336 H C 1.534 176.484 175.328 -0.630 0.000 1.073 336 H CA 1.462 57.230 56.048 -0.468 0.000 1.338 336 H CB -0.153 29.233 29.762 -0.627 0.000 1.389 336 H HN 0.317 nan 8.280 nan 0.000 0.503 337 F N -1.356 118.329 119.950 -0.442 0.000 2.505 337 F HA 0.097 4.624 4.527 0.000 0.000 0.289 337 F C 2.125 177.666 175.800 -0.432 0.000 1.101 337 F CA 0.384 57.967 58.000 -0.694 0.000 1.446 337 F CB 0.215 38.324 39.000 -1.485 0.000 1.123 337 F HN 0.045 nan 8.300 nan 0.000 0.564 338 V N -0.399 119.384 119.914 -0.218 0.000 2.490 338 V HA -0.086 4.034 4.120 0.000 0.000 0.238 338 V C 2.260 178.120 176.094 -0.390 0.000 1.056 338 V CA 1.215 63.364 62.300 -0.251 0.000 1.075 338 V CB -0.428 31.178 31.823 -0.360 0.000 0.746 338 V HN 0.085 nan 8.190 nan 0.000 0.479 339 K N 0.459 120.480 120.400 -0.631 0.000 2.057 339 K HA -0.107 4.213 4.320 0.000 0.000 0.206 339 K C 1.116 177.526 176.600 -0.316 0.000 1.050 339 K CA 1.553 57.551 56.287 -0.480 0.000 0.935 339 K CB 0.003 32.190 32.500 -0.522 0.000 0.715 339 K HN 0.382 nan 8.250 nan 0.000 0.439 340 N N -0.064 118.441 118.700 -0.324 0.000 2.273 340 N HA 0.159 4.900 4.740 0.000 0.000 0.231 340 N C -0.149 175.172 175.510 -0.314 0.000 1.134 340 N CA 0.209 53.083 53.050 -0.293 0.000 0.856 340 N CB 1.603 39.908 38.487 -0.302 0.000 1.068 340 N HN 0.273 nan 8.380 nan 0.000 0.510 341 G N -0.464 108.190 108.800 -0.244 0.000 2.650 341 G HA2 0.089 4.049 3.960 0.000 0.000 0.310 341 G HA3 0.089 4.049 3.960 0.000 0.000 0.310 341 G C -0.585 174.308 174.900 -0.012 0.000 1.270 341 G CA -0.307 44.698 45.100 -0.158 0.000 0.810 341 G HN -0.149 nan 8.290 nan 0.000 0.493 342 D N -0.761 119.708 120.400 0.115 0.000 2.317 342 D HA 0.089 4.729 4.640 0.000 0.000 0.211 342 D C 0.261 176.759 176.300 0.329 0.000 0.966 342 D CA 0.263 54.387 54.000 0.207 0.000 0.876 342 D CB 0.075 41.019 40.800 0.239 0.000 0.927 342 D HN 0.201 nan 8.370 nan 0.000 0.519 343 W N 1.787 123.123 121.300 0.061 0.000 2.137 343 W HA 0.192 4.852 4.660 0.000 0.000 0.344 343 W C 1.103 177.618 176.519 -0.008 0.000 1.286 343 W CA -0.829 56.538 57.345 0.036 0.000 1.240 343 W CB -0.264 29.237 29.460 0.068 0.000 1.141 343 W HN -0.259 nan 8.180 nan 0.000 0.579 344 T N 0.099 114.761 114.554 0.179 0.000 2.934 344 T HA 0.267 4.618 4.350 0.000 0.000 0.283 344 T C 0.771 175.536 174.700 0.109 0.000 1.005 344 T CA -0.877 61.277 62.100 0.090 0.000 1.041 344 T CB 1.379 70.261 68.868 0.023 0.000 1.042 344 T HN 0.324 nan 8.240 nan 0.000 0.505 345 L N 0.841 122.121 121.223 0.095 0.000 2.043 345 L HA -0.079 4.261 4.340 0.000 0.000 0.212 345 L C 2.648 179.582 176.870 0.106 0.000 1.075 345 L CA 2.036 56.960 54.840 0.140 0.000 0.752 345 L CB -1.254 40.835 42.059 0.051 0.000 0.891 345 L HN 0.910 nan 8.230 nan 0.000 0.432 346 Q N -0.268 119.550 119.800 0.031 0.000 2.050 346 Q HA -0.277 4.063 4.340 0.000 0.000 0.202 346 Q C 2.365 178.327 176.000 -0.063 0.000 0.980 346 Q CA 2.350 58.159 55.803 0.009 0.000 0.840 346 Q CB -0.528 28.201 28.738 -0.014 0.000 0.898 346 Q HN 0.721 nan 8.270 nan 0.000 0.424 347 Q N -0.797 118.922 119.800 -0.135 0.000 2.061 347 Q HA -0.195 4.146 4.340 0.000 0.000 0.204 347 Q C 1.996 177.691 176.000 -0.509 0.000 0.984 347 Q CA 1.714 57.286 55.803 -0.387 0.000 0.846 347 Q CB -0.267 28.255 28.738 -0.359 0.000 0.902 347 Q HN 0.456 nan 8.270 nan 0.000 0.421 348 L N 0.073 121.258 121.223 -0.063 0.000 2.027 348 L HA -0.132 4.208 4.340 0.000 0.000 0.206 348 L C 2.207 179.164 176.870 0.146 0.000 1.074 348 L CA 1.478 56.427 54.840 0.182 0.000 0.745 348 L CB -0.717 41.561 42.059 0.366 0.000 0.898 348 L HN 0.089 nan 8.230 nan 0.000 0.433 349 V N 0.285 120.322 119.914 0.205 0.000 2.332 349 V HA -0.326 3.794 4.120 0.000 0.000 0.248 349 V C 2.339 178.511 176.094 0.131 0.000 1.055 349 V CA 2.016 64.474 62.300 0.264 0.000 1.038 349 V CB -0.952 31.101 31.823 0.383 0.000 0.651 349 V HN 0.465 nan 8.190 nan 0.000 0.450 350 D N -0.679 119.712 120.400 -0.016 0.000 2.116 350 D HA -0.195 4.445 4.640 0.000 0.000 0.193 350 D C 2.014 178.313 176.300 -0.002 0.000 0.998 350 D CA 1.516 55.480 54.000 -0.059 0.000 0.836 350 D CB -0.461 40.226 40.800 -0.188 0.000 0.951 350 D HN 0.544 nan 8.370 nan 0.000 0.449 351 Y N 0.178 120.500 120.300 0.036 0.000 2.384 351 Y HA -0.040 4.511 4.550 0.000 0.000 0.289 351 Y C 2.190 178.145 175.900 0.092 0.000 1.152 351 Y CA 0.508 58.630 58.100 0.036 0.000 1.258 351 Y CB -0.491 37.967 38.460 -0.004 0.000 0.979 351 Y HN 0.036 nan 8.280 nan 0.000 0.549 352 L N -1.249 120.105 121.223 0.219 0.000 2.693 352 L HA 0.102 4.442 4.340 0.000 0.000 0.235 352 L C 1.555 178.579 176.870 0.257 0.000 1.127 352 L CA 0.795 55.739 54.840 0.173 0.000 0.914 352 L CB 0.005 41.966 42.059 -0.163 0.000 1.193 352 L HN 0.282 nan 8.230 nan 0.000 0.502 353 T N -3.782 110.919 114.554 0.245 0.000 3.426 353 T HA 0.090 4.440 4.350 0.000 0.000 0.195 353 T C 1.407 176.234 174.700 0.211 0.000 0.963 353 T CA -0.083 62.168 62.100 0.252 0.000 1.154 353 T CB -0.195 68.822 68.868 0.248 0.000 1.377 353 T HN -0.126 nan 8.240 nan 0.000 0.342 354 I N 2.242 122.912 120.570 0.166 0.000 2.252 354 I HA 0.087 4.257 4.170 0.000 0.000 0.245 354 I C 2.317 178.521 176.117 0.144 0.000 1.102 354 I CA 1.487 62.869 61.300 0.137 0.000 1.385 354 I CB -0.461 37.594 38.000 0.093 0.000 1.064 354 I HN 0.295 nan 8.210 nan 0.000 0.414 355 K N 0.300 120.789 120.400 0.149 0.000 2.026 355 K HA -0.102 4.218 4.320 0.000 0.000 0.208 355 K C -0.325 176.399 176.600 0.207 0.000 1.048 355 K CA 1.758 58.143 56.287 0.162 0.000 0.929 355 K CB -1.431 31.181 32.500 0.185 0.000 0.713 355 K HN 0.324 nan 8.250 nan 0.000 0.439 356 P HA -0.154 nan 4.420 nan 0.000 0.215 356 P C 1.015 178.538 177.300 0.371 0.000 1.153 356 P CA 1.216 64.515 63.100 0.332 0.000 0.853 356 P CB 0.009 31.895 31.700 0.311 0.000 0.788 357 C N -0.747 118.728 119.300 0.291 0.000 2.446 357 C HA -0.080 4.381 4.460 0.000 0.000 0.277 357 C C 2.554 177.669 174.990 0.209 0.000 1.275 357 C CA 0.776 59.957 59.018 0.272 0.000 1.727 357 C CB -1.618 26.255 27.740 0.223 0.000 2.010 357 C HN 0.331 nan 8.230 nan 0.000 0.486 358 E N 0.379 120.670 120.200 0.152 0.000 2.153 358 E HA -0.164 4.186 4.350 0.000 0.000 0.194 358 E C 2.078 178.720 176.600 0.070 0.000 0.988 358 E CA 1.640 58.096 56.400 0.093 0.000 0.811 358 E CB -0.192 29.549 29.700 0.069 0.000 0.746 358 E HN 0.621 nan 8.360 nan 0.000 0.466 359 T N 0.187 114.787 114.554 0.077 0.000 2.788 359 T HA -0.109 4.241 4.350 0.000 0.000 0.268 359 T C 0.921 175.476 174.700 -0.242 0.000 1.044 359 T CA 1.028 63.070 62.100 -0.096 0.000 1.139 359 T CB -0.117 68.677 68.868 -0.123 0.000 0.867 359 T HN 0.104 nan 8.240 nan 0.000 0.454 360 F N 0.784 120.832 119.950 0.163 0.000 2.668 360 F HA 0.418 4.945 4.527 0.000 0.000 0.301 360 F C 0.851 176.711 175.800 0.100 0.000 1.106 360 F CA -0.851 57.228 58.000 0.133 0.000 1.289 360 F CB -0.322 38.752 39.000 0.123 0.000 1.006 360 F HN -0.048 nan 8.300 nan 0.000 0.535 361 N N 1.825 120.639 118.700 0.190 0.000 2.725 361 N HA -0.210 4.530 4.740 0.000 0.000 0.251 361 N C -0.826 174.750 175.510 0.109 0.000 1.031 361 N CA 0.413 53.532 53.050 0.116 0.000 0.720 361 N CB -1.153 37.382 38.487 0.082 0.000 0.930 361 N HN 0.312 nan 8.380 nan 0.000 0.543 362 L N 0.201 121.506 121.223 0.138 0.000 2.375 362 L HA 0.286 4.626 4.340 0.000 0.000 0.268 362 L C 1.794 178.591 176.870 -0.121 0.000 1.058 362 L CA -0.548 54.318 54.840 0.043 0.000 0.803 362 L CB 1.077 43.273 42.059 0.228 0.000 1.212 362 L HN 0.314 nan 8.230 nan 0.000 0.451 363 E N 0.007 119.937 120.200 -0.451 0.000 2.479 363 E HA 0.006 4.356 4.350 0.000 0.000 0.193 363 E C -0.335 176.075 176.600 -0.315 0.000 1.049 363 E CA 0.036 56.209 56.400 -0.379 0.000 0.870 363 E CB 0.141 29.627 29.700 -0.357 0.000 0.944 363 E HN 0.485 nan 8.360 nan 0.000 0.492 364 Y N 0.232 120.607 120.300 0.126 0.000 2.540 364 Y HA 0.511 5.061 4.550 0.000 0.000 0.371 364 Y C 1.886 177.848 175.900 0.103 0.000 1.337 364 Y CA -0.089 58.082 58.100 0.119 0.000 1.590 364 Y CB -0.212 38.303 38.460 0.093 0.000 1.676 364 Y HN -0.025 nan 8.280 nan 0.000 0.614 365 G N -0.858 108.112 108.800 0.284 0.000 2.179 365 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 365 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 365 G C 0.081 175.066 174.900 0.143 0.000 0.977 365 G CA 0.371 45.590 45.100 0.199 0.000 0.641 365 G HN 0.975 nan 8.290 nan 0.000 0.533 366 T N -2.233 112.396 114.554 0.125 0.000 2.912 366 T HA 0.706 5.056 4.350 0.000 0.000 0.288 366 T C -0.508 174.234 174.700 0.069 0.000 1.030 366 T CA -0.829 61.323 62.100 0.087 0.000 1.020 366 T CB 2.426 71.334 68.868 0.067 0.000 1.056 366 T HN 0.920 nan 8.240 nan 0.000 0.480 367 L N 2.788 124.041 121.223 0.050 0.000 2.426 367 L HA 0.510 4.850 4.340 0.000 0.000 0.255 367 L C -0.088 176.798 176.870 0.027 0.000 1.080 367 L CA -0.305 54.552 54.840 0.028 0.000 0.960 367 L CB -0.359 41.709 42.059 0.015 0.000 1.326 367 L HN 0.896 nan 8.230 nan 0.000 0.441 368 K N 2.227 122.641 120.400 0.023 0.000 2.395 368 K HA 0.552 4.872 4.320 0.000 0.000 0.247 368 K C -0.996 175.604 176.600 0.001 0.000 0.973 368 K CA -0.730 55.565 56.287 0.013 0.000 0.828 368 K CB 1.808 34.315 32.500 0.011 0.000 1.272 368 K HN 0.411 nan 8.250 nan 0.000 0.439 369 E N 1.540 121.737 120.200 -0.005 0.000 2.360 369 E HA 0.076 4.426 4.350 0.000 0.000 0.269 369 E C -0.644 175.939 176.600 -0.029 0.000 1.022 369 E CA -0.096 56.295 56.400 -0.015 0.000 0.887 369 E CB 0.083 29.775 29.700 -0.012 0.000 0.990 369 E HN 0.903 nan 8.360 nan 0.000 0.426 370 N N 0.554 119.228 118.700 -0.044 0.000 2.976 370 N HA -0.140 4.600 4.740 0.000 0.000 0.206 370 N C 0.349 175.788 175.510 -0.119 0.000 0.910 370 N CA 0.501 53.506 53.050 -0.076 0.000 1.030 370 N CB -1.142 37.305 38.487 -0.066 0.000 1.019 370 N HN 0.687 nan 8.380 nan 0.000 0.577 371 G N -0.460 108.294 108.800 -0.077 0.000 2.572 371 G HA2 0.428 4.388 3.960 0.000 0.000 0.261 371 G HA3 0.428 4.388 3.960 0.000 0.000 0.261 371 G C -0.331 174.530 174.900 -0.066 0.000 1.197 371 G CA -0.246 44.812 45.100 -0.070 0.000 0.870 371 G HN 0.147 nan 8.290 nan 0.000 0.548 372 Y N -0.304 120.028 120.300 0.054 0.000 2.550 372 Y HA 0.247 4.797 4.550 0.000 0.000 0.343 372 Y C 1.307 177.218 175.900 0.017 0.000 1.245 372 Y CA 0.606 58.734 58.100 0.046 0.000 1.462 372 Y CB 0.820 39.331 38.460 0.085 0.000 1.340 372 Y HN 0.540 nan 8.280 nan 0.000 0.604 373 A N 2.837 125.768 122.820 0.185 0.000 3.048 373 A HA 0.152 4.472 4.320 0.000 0.000 0.264 373 A C -0.764 176.846 177.584 0.044 0.000 1.796 373 A CA -0.433 51.650 52.037 0.076 0.000 1.445 373 A CB -1.136 17.890 19.000 0.043 0.000 1.074 373 A HN 0.567 nan 8.150 nan 0.000 0.621 374 D N 1.510 121.937 120.400 0.045 0.000 2.473 374 D HA 0.552 5.192 4.640 0.000 0.000 0.226 374 D C -0.357 175.892 176.300 -0.086 0.000 1.089 374 D CA 0.413 54.396 54.000 -0.028 0.000 0.883 374 D CB 0.882 41.680 40.800 -0.002 0.000 1.029 374 D HN 0.377 nan 8.370 nan 0.000 0.517 375 L N 0.643 121.783 121.223 -0.137 0.000 2.415 375 L HA 0.582 4.923 4.340 0.000 0.000 0.256 375 L C -0.128 176.577 176.870 -0.275 0.000 1.010 375 L CA -0.696 54.020 54.840 -0.206 0.000 0.826 375 L CB 2.782 44.746 42.059 -0.158 0.000 1.405 375 L HN 0.092 nan 8.230 nan 0.000 0.410 376 T N 1.877 116.194 114.554 -0.395 0.000 2.916 376 T HA 0.652 5.002 4.350 0.000 0.000 0.298 376 T C -1.022 173.432 174.700 -0.411 0.000 1.031 376 T CA -0.323 61.529 62.100 -0.412 0.000 0.993 376 T CB 1.045 69.550 68.868 -0.605 0.000 1.045 376 T HN 0.337 nan 8.240 nan 0.000 0.454 377 I N 5.554 125.959 120.570 -0.275 0.000 2.336 377 I HA 0.505 4.675 4.170 0.000 0.000 0.292 377 I C -0.344 175.645 176.117 -0.214 0.000 0.991 377 I CA -0.806 60.351 61.300 -0.237 0.000 1.227 377 I CB 1.417 39.336 38.000 -0.136 0.000 1.366 377 I HN 0.502 nan 8.210 nan 0.000 0.466 378 I N 4.771 125.221 120.570 -0.200 0.000 2.498 378 I HA 0.232 4.402 4.170 0.000 0.000 0.290 378 I C -0.640 175.468 176.117 -0.016 0.000 1.032 378 I CA -0.683 60.549 61.300 -0.113 0.000 1.073 378 I CB 2.132 40.062 38.000 -0.117 0.000 1.251 378 I HN 0.462 nan 8.210 nan 0.000 0.426 379 D N 5.927 126.272 120.400 -0.091 0.000 2.393 379 D HA 0.169 4.810 4.640 0.000 0.000 0.232 379 D C 0.538 176.933 176.300 0.159 0.000 1.192 379 D CA -0.222 53.770 54.000 -0.013 0.000 0.882 379 D CB 1.213 41.908 40.800 -0.176 0.000 1.038 379 D HN 0.284 nan 8.370 nan 0.000 0.499 380 L N 3.160 124.524 121.223 0.235 0.000 2.240 380 L HA 0.036 4.377 4.340 0.000 0.000 0.211 380 L C 1.245 178.324 176.870 0.348 0.000 1.106 380 L CA 1.371 56.320 54.840 0.182 0.000 0.793 380 L CB -0.178 41.975 42.059 0.156 0.000 0.927 380 L HN 0.344 nan 8.230 nan 0.000 0.446 381 D N -2.203 118.404 120.400 0.346 0.000 2.398 381 D HA 0.084 4.724 4.640 0.000 0.000 0.210 381 D C 0.494 177.050 176.300 0.426 0.000 1.094 381 D CA 0.112 54.344 54.000 0.387 0.000 0.839 381 D CB 0.418 41.364 40.800 0.243 0.000 0.963 381 D HN 0.177 nan 8.370 nan 0.000 0.506 382 S N -0.279 115.594 115.700 0.288 0.000 2.501 382 S HA 0.395 4.865 4.470 0.000 0.000 0.301 382 S C -0.297 174.180 174.600 -0.205 0.000 1.096 382 S CA -0.922 57.335 58.200 0.095 0.000 1.063 382 S CB 2.417 65.667 63.200 0.083 0.000 1.042 382 S HN 0.023 nan 8.310 nan 0.000 0.494 383 E N 1.422 121.378 120.200 -0.405 0.000 2.197 383 E HA 0.293 4.643 4.350 0.000 0.000 0.281 383 E C -0.837 175.614 176.600 -0.247 0.000 0.995 383 E CA -0.587 55.429 56.400 -0.641 0.000 0.808 383 E CB 0.615 29.917 29.700 -0.664 0.000 1.093 383 E HN 0.590 nan 8.360 nan 0.000 0.394 384 Q N 2.427 122.122 119.800 -0.175 0.000 2.394 384 Q HA 0.246 4.587 4.340 0.000 0.000 0.273 384 Q C -1.093 174.897 176.000 -0.017 0.000 1.089 384 Q CA -0.584 55.185 55.803 -0.056 0.000 0.812 384 Q CB 2.037 30.771 28.738 -0.005 0.000 1.353 384 Q HN 0.628 nan 8.270 nan 0.000 0.438 385 E N 2.269 122.471 120.200 0.004 0.000 2.227 385 E HA 0.302 4.652 4.350 0.000 0.000 0.282 385 E C -0.566 176.062 176.600 0.046 0.000 1.015 385 E CA -0.474 55.946 56.400 0.033 0.000 0.823 385 E CB 0.808 30.519 29.700 0.019 0.000 1.081 385 E HN 0.490 nan 8.360 nan 0.000 0.396 386 I N 4.930 125.556 120.570 0.093 0.000 2.517 386 I HA 0.050 4.220 4.170 0.000 0.000 0.285 386 I C 0.133 176.236 176.117 -0.023 0.000 1.106 386 I CA 0.636 61.991 61.300 0.091 0.000 1.402 386 I CB 0.307 38.428 38.000 0.201 0.000 1.399 386 I HN 0.323 nan 8.210 nan 0.000 0.535 387 K N 4.014 124.305 120.400 -0.182 0.000 2.468 387 K HA 0.345 4.666 4.320 0.000 0.000 0.252 387 K C 0.869 177.059 176.600 -0.683 0.000 0.932 387 K CA -0.662 55.451 56.287 -0.290 0.000 0.794 387 K CB 2.021 34.423 32.500 -0.162 0.000 1.241 387 K HN 0.642 nan 8.250 nan 0.000 0.428 388 G N 1.293 109.713 108.800 -0.634 0.000 2.432 388 G HA2 -0.284 3.677 3.960 0.000 0.000 0.219 388 G HA3 -0.284 3.677 3.960 0.000 0.000 0.219 388 G C 1.123 175.775 174.900 -0.413 0.000 1.135 388 G CA 0.943 45.600 45.100 -0.738 0.000 0.767 388 G HN 0.836 nan 8.290 nan 0.000 0.550 389 E N 0.568 120.621 120.200 -0.245 0.000 2.171 389 E HA -0.189 4.161 4.350 0.000 0.000 0.197 389 E C 1.304 177.860 176.600 -0.074 0.000 0.997 389 E CA 1.434 57.767 56.400 -0.112 0.000 0.810 389 E CB -0.087 29.565 29.700 -0.080 0.000 0.738 389 E HN 0.329 nan 8.360 nan 0.000 0.467 390 D N -0.413 119.911 120.400 -0.127 0.000 2.347 390 D HA -0.016 4.625 4.640 0.000 0.000 0.213 390 D C -0.128 176.266 176.300 0.156 0.000 0.985 390 D CA 0.192 54.195 54.000 0.004 0.000 0.879 390 D CB -0.118 40.688 40.800 0.009 0.000 0.919 390 D HN 0.083 nan 8.370 nan 0.000 0.526 391 F N 1.037 121.008 119.950 0.035 0.000 2.538 391 F HA 0.075 4.602 4.527 0.000 0.000 0.371 391 F C 1.766 177.582 175.800 0.026 0.000 1.087 391 F CA -0.561 57.456 58.000 0.029 0.000 1.250 391 F CB 0.340 39.360 39.000 0.035 0.000 1.110 391 F HN -0.169 nan 8.300 nan 0.000 0.570 392 L N 1.228 122.570 121.223 0.198 0.000 2.418 392 L HA -0.009 4.331 4.340 0.000 0.000 0.218 392 L C 1.406 178.321 176.870 0.075 0.000 1.125 392 L CA 0.279 55.182 54.840 0.104 0.000 0.835 392 L CB -0.342 41.748 42.059 0.053 0.000 0.953 392 L HN 0.573 nan 8.230 nan 0.000 0.454 393 S N 0.242 115.983 115.700 0.069 0.000 2.573 393 S HA -0.016 4.454 4.470 0.000 0.000 0.277 393 S C 1.214 175.867 174.600 0.089 0.000 1.346 393 S CA -0.200 58.034 58.200 0.058 0.000 1.034 393 S CB 0.926 64.153 63.200 0.045 0.000 0.879 393 S HN 0.173 nan 8.310 nan 0.000 0.528 394 K N 1.626 122.058 120.400 0.053 0.000 2.283 394 K HA 0.070 4.391 4.320 0.000 0.000 0.202 394 K C 0.754 177.391 176.600 0.061 0.000 1.048 394 K CA 0.867 57.184 56.287 0.050 0.000 0.948 394 K CB -0.104 32.406 32.500 0.017 0.000 0.742 394 K HN 0.636 nan 8.250 nan 0.000 0.458 395 A N 1.720 124.572 122.820 0.053 0.000 2.299 395 A HA 0.267 4.587 4.320 0.000 0.000 0.332 395 A C -0.484 177.199 177.584 0.166 0.000 1.131 395 A CA -0.605 51.463 52.037 0.051 0.000 0.844 395 A CB 0.727 19.698 19.000 -0.049 0.000 1.251 395 A HN 0.245 nan 8.150 nan 0.000 0.486 396 D N -0.681 119.819 120.400 0.167 0.000 2.651 396 D HA -0.017 4.623 4.640 0.000 0.000 0.280 396 D C -0.801 175.602 176.300 0.171 0.000 1.496 396 D CA -0.397 53.789 54.000 0.310 0.000 0.792 396 D CB -0.761 40.175 40.800 0.228 0.000 1.144 396 D HN 0.384 nan 8.370 nan 0.000 0.470 397 N N 0.964 119.697 118.700 0.056 0.000 2.549 397 N HA 0.163 4.903 4.740 0.000 0.000 0.267 397 N C -0.717 174.752 175.510 -0.069 0.000 1.182 397 N CA 0.074 53.115 53.050 -0.016 0.000 1.019 397 N CB 0.803 39.275 38.487 -0.025 0.000 1.380 397 N HN 0.126 nan 8.380 nan 0.000 0.505 398 T N 0.607 115.122 114.554 -0.064 0.000 2.982 398 T HA 0.345 4.695 4.350 0.000 0.000 0.321 398 T C -2.450 172.074 174.700 -0.293 0.000 1.229 398 T CA -1.270 60.741 62.100 -0.148 0.000 1.044 398 T CB 1.984 70.876 68.868 0.040 0.000 1.184 398 T HN 0.185 nan 8.240 nan 0.000 0.477 399 P HA 0.203 nan 4.420 nan 0.000 0.245 399 P C 0.675 177.618 177.300 -0.594 0.000 1.212 399 P CA 0.167 62.771 63.100 -0.827 0.000 0.774 399 P CB -0.102 30.743 31.700 -1.425 0.000 0.999 400 F N -0.221 119.594 119.950 -0.225 0.000 2.765 400 F HA 0.232 4.759 4.527 0.000 0.000 0.302 400 F C 1.468 177.283 175.800 0.026 0.000 1.111 400 F CA -0.704 57.094 58.000 -0.336 0.000 1.359 400 F CB -0.592 38.150 39.000 -0.431 0.000 1.097 400 F HN -0.219 nan 8.300 nan 0.000 0.577 401 I N 0.611 121.302 120.570 0.203 0.000 2.668 401 I HA 0.135 4.305 4.170 0.000 0.000 0.285 401 I C 1.437 177.687 176.117 0.222 0.000 1.168 401 I CA 1.103 62.505 61.300 0.170 0.000 1.424 401 I CB -0.013 38.025 38.000 0.063 0.000 1.377 401 I HN 0.477 nan 8.210 nan 0.000 0.560 402 G N 4.567 113.482 108.800 0.193 0.000 2.254 402 G HA2 -0.273 3.687 3.960 0.000 0.000 0.225 402 G HA3 -0.273 3.687 3.960 0.000 0.000 0.225 402 G C 0.114 175.132 174.900 0.198 0.000 1.003 402 G CA -0.623 44.570 45.100 0.156 0.000 0.622 402 G HN 0.464 nan 8.290 nan 0.000 0.507 403 Y N 1.999 122.363 120.300 0.107 0.000 2.702 403 Y HA 0.414 4.964 4.550 0.000 0.000 0.336 403 Y C 1.267 177.213 175.900 0.077 0.000 1.235 403 Y CA 0.517 58.686 58.100 0.114 0.000 1.492 403 Y CB 0.550 39.114 38.460 0.172 0.000 1.308 403 Y HN 0.089 nan 8.280 nan 0.000 0.589 404 K N 3.315 123.807 120.400 0.155 0.000 2.240 404 K HA 0.563 4.883 4.320 0.000 0.000 0.271 404 K C -1.101 175.573 176.600 0.124 0.000 1.018 404 K CA -0.748 55.595 56.287 0.092 0.000 0.874 404 K CB 1.125 33.647 32.500 0.037 0.000 1.098 404 K HN 0.456 nan 8.250 nan 0.000 0.458 405 V N 0.163 120.122 119.914 0.075 0.000 2.876 405 V HA 0.538 4.658 4.120 0.000 0.000 0.312 405 V C -1.076 175.037 176.094 0.032 0.000 1.085 405 V CA -1.067 61.316 62.300 0.138 0.000 0.945 405 V CB 0.859 32.783 31.823 0.169 0.000 1.017 405 V HN 0.596 nan 8.190 nan 0.000 0.428 406 Y N 1.156 121.580 120.300 0.208 0.000 2.545 406 Y HA 0.740 5.290 4.550 0.000 0.000 0.324 406 Y C 1.337 177.399 175.900 0.269 0.000 1.220 406 Y CA 0.302 58.553 58.100 0.252 0.000 1.290 406 Y CB 1.612 40.278 38.460 0.343 0.000 1.355 406 Y HN 1.296 nan 8.280 nan 0.000 0.516 407 G N 1.994 110.968 108.800 0.290 0.000 2.326 407 G HA2 -0.255 3.705 3.960 0.000 0.000 0.286 407 G HA3 -0.255 3.705 3.960 0.000 0.000 0.286 407 G C -0.996 174.085 174.900 0.302 0.000 1.096 407 G CA -0.573 44.599 45.100 0.120 0.000 1.003 407 G HN 0.518 nan 8.290 nan 0.000 0.503 408 N N 1.117 119.925 118.700 0.179 0.000 2.422 408 N HA 0.385 5.126 4.740 0.000 0.000 0.266 408 N C -2.705 172.847 175.510 0.071 0.000 1.007 408 N CA -1.271 51.863 53.050 0.141 0.000 0.941 408 N CB 1.848 40.397 38.487 0.104 0.000 1.115 408 N HN 0.088 nan 8.380 nan 0.000 0.492 409 P HA 0.083 nan 4.420 nan 0.000 0.265 409 P C 0.712 178.128 177.300 0.194 0.000 1.193 409 P CA 0.092 63.204 63.100 0.021 0.000 0.765 409 P CB 0.535 32.202 31.700 -0.056 0.000 0.823 410 I N 0.301 120.943 120.570 0.121 0.000 4.240 410 I HA 0.465 4.635 4.170 0.000 0.000 0.331 410 I C -0.422 175.634 176.117 -0.101 0.000 1.381 410 I CA -0.067 61.267 61.300 0.056 0.000 1.136 410 I CB 0.583 38.500 38.000 -0.139 0.000 1.137 410 I HN 0.073 nan 8.210 nan 0.000 0.411 411 L N 1.033 122.282 121.223 0.043 0.000 2.666 411 L HA 0.654 4.995 4.340 0.000 0.000 0.259 411 L C -1.281 175.620 176.870 0.052 0.000 0.919 411 L CA 0.288 55.100 54.840 -0.047 0.000 0.927 411 L CB 1.870 43.848 42.059 -0.134 0.000 1.423 411 L HN 0.127 nan 8.230 nan 0.000 0.426 415 E N 2.964 123.133 120.200 -0.052 0.000 2.297 415 E HA -0.264 4.086 4.350 0.000 0.000 0.228 415 E C 1.262 177.881 176.600 0.031 0.000 1.213 415 E CA 1.025 57.437 56.400 0.019 0.000 0.712 415 E CB -1.050 28.626 29.700 -0.039 0.000 1.202 415 E HN 1.890 nan 8.360 nan 0.000 0.376 416 G N 0.031 108.843 108.800 0.019 0.000 2.184 416 G HA2 -0.365 3.596 3.960 0.000 0.000 0.264 416 G HA3 -0.365 3.596 3.960 0.000 0.000 0.264 416 G C -0.030 174.863 174.900 -0.010 0.000 0.975 416 G CA 0.671 45.775 45.100 0.007 0.000 0.642 416 G HN 0.403 nan 8.290 nan 0.000 0.536 417 E N 0.336 120.524 120.200 -0.020 0.000 2.113 417 E HA 0.460 4.810 4.350 0.000 0.000 0.273 417 E C 0.272 176.853 176.600 -0.032 0.000 0.924 417 E CA -0.847 55.538 56.400 -0.025 0.000 0.764 417 E CB 2.177 31.862 29.700 -0.025 0.000 1.104 417 E HN 0.093 nan 8.360 nan 0.000 0.406 418 V N 5.028 124.921 119.914 -0.034 0.000 2.475 418 V HA -0.098 4.022 4.120 0.000 0.000 0.292 418 V C 1.126 177.205 176.094 -0.026 0.000 1.003 418 V CA 0.822 63.098 62.300 -0.040 0.000 1.120 418 V CB 0.191 31.980 31.823 -0.056 0.000 0.937 418 V HN 0.630 nan 8.190 nan 0.000 0.476 419 K N 4.219 124.616 120.400 -0.003 0.000 2.360 419 K HA 0.281 4.601 4.320 0.000 0.000 0.196 419 K C -0.239 176.429 176.600 0.113 0.000 1.049 419 K CA 0.320 56.623 56.287 0.027 0.000 1.049 419 K CB 0.793 33.296 32.500 0.005 0.000 0.881 419 K HN 0.573 nan 8.250 nan 0.000 0.542 420 F N 0.623 120.535 119.950 -0.063 0.000 2.615 420 F HA 0.375 4.902 4.527 0.000 0.000 0.312 420 F C -1.964 173.801 175.800 -0.058 0.000 1.119 420 F CA -0.837 57.130 58.000 -0.054 0.000 0.979 420 F CB 1.783 40.749 39.000 -0.057 0.000 1.266 420 F HN -0.175 nan 8.300 nan 0.000 0.444 421 E N 3.869 123.434 120.200 -1.058 0.000 2.302 421 E HA 0.504 4.855 4.350 0.000 0.000 0.263 421 E C -0.249 175.693 176.600 -1.097 0.000 0.897 421 E CA -0.721 55.085 56.400 -0.989 0.000 0.809 421 E CB 1.566 31.013 29.700 -0.421 0.000 1.270 421 E HN 1.004 nan 8.360 nan 0.000 0.410 422 G N 0.000 108.110 108.800 -1.150 0.000 5.446 422 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 422 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 422 G CA 0.000 44.856 45.100 -0.406 0.000 0.502 422 G HN 0.000 nan 8.290 nan 0.000 0.925