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_B 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 GD 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 -0.017 0.000 1.064 3 L N 3.294 124.509 121.223 -0.014 0.000 2.404 3 L HA 0.536 4.875 4.340 -0.001 0.000 0.272 3 L C -1.503 175.357 176.870 -0.015 0.000 0.980 3 L CA -0.359 54.473 54.840 -0.013 0.000 0.836 3 L CB 1.392 43.445 42.059 -0.010 0.000 1.238 3 L HN 0.604 nan 8.230 nan 0.000 0.408 4 I N 5.540 126.100 120.570 -0.017 0.000 2.291 4 I HA 0.480 4.649 4.170 -0.001 0.000 0.290 4 I C 0.447 176.557 176.117 -0.011 0.000 1.050 4 I CA -0.226 61.063 61.300 -0.018 0.000 1.245 4 I CB 0.705 38.689 38.000 -0.028 0.000 1.405 4 I HN 0.712 nan 8.210 nan 0.000 0.478 5 K N 3.939 124.334 120.400 -0.008 0.000 2.166 5 K HA 0.451 4.770 4.320 -0.001 0.000 0.245 5 K C 0.630 177.228 176.600 -0.003 0.000 0.967 5 K CA -0.662 55.622 56.287 -0.005 0.000 0.863 5 K CB 0.577 nan 32.500 nan 0.000 1.107 5 K HN 0.688 nan 8.250 nan 0.000 0.436 6 N N -1.163 117.536 118.700 -0.001 0.000 2.741 6 N HA -0.127 4.612 4.740 -0.001 0.000 0.250 6 N C 0.396 175.908 175.510 0.002 0.000 1.115 6 N CA 1.243 54.291 53.050 -0.003 0.000 0.724 6 N CB -1.377 37.102 38.487 -0.014 0.000 1.090 6 N HN 1.118 nan 8.380 nan 0.000 0.558 7 G N -0.165 108.645 108.800 0.017 0.000 2.488 7 G HA2 0.596 4.556 3.960 -0.001 0.000 0.318 7 G HA3 0.596 4.556 3.960 -0.001 0.000 0.318 7 G C -0.228 174.710 174.900 0.064 0.000 1.188 7 G CA -0.510 44.615 45.100 0.041 0.000 0.944 7 G HN 0.084 nan 8.290 nan 0.000 0.495 8 K N -0.604 119.866 120.400 0.116 0.000 2.221 8 K HA 0.570 4.889 4.320 -0.001 0.000 0.258 8 K C -0.372 176.366 176.600 0.230 0.000 0.944 8 K CA -0.661 55.713 56.287 0.146 0.000 0.823 8 K CB 2.324 34.911 32.500 0.145 0.000 1.113 8 K HN 0.454 nan 8.250 nan 0.000 0.431 9 V N 0.117 120.142 119.914 0.186 0.000 2.914 9 V HA 0.517 4.636 4.120 -0.001 0.000 0.314 9 V C -0.541 175.680 176.094 0.211 0.000 1.084 9 V CA -1.289 61.145 62.300 0.224 0.000 0.963 9 V CB 1.366 33.255 31.823 0.111 0.000 1.025 9 V HN 0.614 nan 8.190 nan 0.000 0.432 10 L N 4.453 125.840 121.223 0.274 0.000 2.369 10 L HA 0.491 4.830 4.340 -0.001 0.000 0.279 10 L C 0.248 177.182 176.870 0.106 0.000 1.108 10 L CA 0.429 55.370 54.840 0.167 0.000 0.852 10 L CB 0.328 42.505 42.059 0.196 0.000 1.169 10 L HN 0.969 nan 8.230 nan 0.000 0.452 11 Q N 2.922 122.763 119.800 0.069 0.000 2.320 11 Q HA 0.312 4.651 4.340 -0.001 0.000 0.272 11 Q C -0.209 175.810 176.000 0.032 0.000 1.023 11 Q CA -0.995 54.837 55.803 0.048 0.000 0.855 11 Q CB 1.410 30.174 28.738 0.044 0.000 1.367 11 Q HN 0.409 nan 8.270 nan 0.000 0.406 12 N N 0.248 118.962 118.700 0.023 0.000 2.753 12 N HA -0.245 4.494 4.740 -0.001 0.000 0.251 12 N C 0.596 176.112 175.510 0.010 0.000 1.097 12 N CA 2.569 55.627 53.050 0.014 0.000 0.786 12 N CB -1.143 37.351 38.487 0.012 0.000 1.137 12 N HN 1.369 nan 8.380 nan 0.000 0.566 13 G N -1.930 106.877 108.800 0.012 0.000 2.307 13 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.210 13 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.210 13 G C -0.084 174.818 174.900 0.004 0.000 1.005 13 G CA 0.635 45.737 45.100 0.004 0.000 0.634 13 G HN 0.741 nan 8.290 nan 0.000 0.496 14 E N -0.642 119.563 120.200 0.009 0.000 2.450 14 E HA 0.745 5.094 4.350 -0.001 0.000 0.272 14 E C -0.099 176.510 176.600 0.015 0.000 0.967 14 E CA -0.881 55.520 56.400 0.002 0.000 0.818 14 E CB 0.870 30.570 29.700 0.000 0.000 1.401 14 E HN 0.282 nan 8.360 nan 0.000 0.450 15 L N 2.521 123.745 121.223 0.003 0.000 2.477 15 L HA 0.216 4.555 4.340 -0.001 0.000 0.272 15 L C 0.131 177.029 176.870 0.046 0.000 1.157 15 L CA 0.338 55.199 54.840 0.035 0.000 0.889 15 L CB 0.118 42.188 42.059 0.017 0.000 1.158 15 L HN 0.340 nan 8.230 nan 0.000 0.473 16 Q N 2.334 122.171 119.800 0.061 0.000 2.394 16 Q HA 0.329 4.668 4.340 -0.001 0.000 0.273 16 Q C -0.936 175.097 176.000 0.054 0.000 1.089 16 Q CA -1.138 54.693 55.803 0.048 0.000 0.812 16 Q CB 2.602 31.363 28.738 0.038 0.000 1.353 16 Q HN 0.382 nan 8.270 nan 0.000 0.438 17 Q N 1.237 121.061 119.800 0.040 0.000 2.289 17 Q HA 0.442 4.781 4.340 -0.001 0.000 0.273 17 Q C -1.704 174.314 176.000 0.031 0.000 1.029 17 Q CA 0.287 56.111 55.803 0.036 0.000 0.896 17 Q CB 0.686 29.438 28.738 0.023 0.000 1.182 17 Q HN 0.636 nan 8.270 nan 0.000 0.385 18 A N 4.300 127.139 122.820 0.032 0.000 2.566 18 A HA 0.550 4.869 4.320 -0.001 0.000 0.297 18 A C -1.558 176.036 177.584 0.016 0.000 1.059 18 A CA -0.969 51.082 52.037 0.024 0.000 0.691 18 A CB 1.336 20.354 19.000 0.029 0.000 1.282 18 A HN 0.730 nan 8.150 nan 0.000 0.401 19 D N 1.192 121.597 120.400 0.009 0.000 2.229 19 D HA 0.580 5.219 4.640 -0.001 0.000 0.249 19 D C -0.366 175.933 176.300 -0.000 0.000 1.027 19 D CA 0.031 54.032 54.000 0.003 0.000 0.923 19 D CB 1.426 42.227 40.800 0.001 0.000 1.174 19 D HN 0.311 nan 8.370 nan 0.000 0.443 20 I N 2.289 122.855 120.570 -0.006 0.000 2.439 20 I HA 0.193 4.362 4.170 -0.001 0.000 0.283 20 I C -0.557 175.554 176.117 -0.010 0.000 1.023 20 I CA -0.729 60.565 61.300 -0.009 0.000 1.100 20 I CB 1.169 39.158 38.000 -0.018 0.000 1.238 20 I HN 0.123 nan 8.210 nan 0.000 0.445 21 L N 8.277 129.495 121.223 -0.007 0.000 2.264 21 L HA 0.573 4.912 4.340 -0.001 0.000 0.289 21 L C -0.599 176.267 176.870 -0.006 0.000 1.044 21 L CA 0.074 54.909 54.840 -0.007 0.000 0.807 21 L CB 0.868 42.923 42.059 -0.006 0.000 1.192 21 L HN 0.375 nan 8.230 nan 0.000 0.425 22 I N 4.410 124.977 120.570 -0.006 0.000 2.404 22 I HA 0.345 4.514 4.170 -0.001 0.000 0.293 22 I C -0.879 175.239 176.117 0.001 0.000 0.992 22 I CA -0.408 60.891 61.300 -0.001 0.000 1.149 22 I CB 1.788 39.787 38.000 -0.003 0.000 1.315 22 I HN 0.518 nan 8.210 nan 0.000 0.446 23 D N 5.173 125.576 120.400 0.005 0.000 2.453 23 D HA 0.539 5.178 4.640 -0.001 0.000 0.238 23 D C 0.615 176.924 176.300 0.014 0.000 1.088 23 D CA 0.629 54.632 54.000 0.005 0.000 0.854 23 D CB 1.149 41.950 40.800 0.002 0.000 1.076 23 D HN 0.748 nan 8.370 nan 0.000 0.533 24 G N 4.894 113.703 108.800 0.014 0.000 2.602 24 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.310 24 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.310 24 G C 0.931 175.855 174.900 0.040 0.000 1.183 24 G CA 0.664 45.779 45.100 0.023 0.000 0.979 24 G HN 0.558 nan 8.290 nan 0.000 0.545 25 K N 0.410 120.852 120.400 0.070 0.000 2.400 25 K HA 0.396 4.715 4.320 -0.001 0.000 0.194 25 K C 0.895 177.600 176.600 0.175 0.000 1.033 25 K CA 0.858 57.223 56.287 0.130 0.000 1.021 25 K CB 0.547 33.165 32.500 0.197 0.000 0.808 25 K HN 0.813 nan 8.250 nan 0.000 0.505 26 V N -1.647 118.321 119.914 0.090 0.000 2.960 26 V HA 0.478 4.597 4.120 -0.001 0.000 0.315 26 V C -0.255 175.851 176.094 0.021 0.000 1.087 26 V CA -1.297 61.031 62.300 0.046 0.000 0.982 26 V CB 1.726 33.532 31.823 -0.028 0.000 1.039 26 V HN -0.068 nan 8.190 nan 0.000 0.437 27 I N 2.385 122.960 120.570 0.008 0.000 2.416 27 I HA 0.324 4.493 4.170 -0.001 0.000 0.288 27 I C 1.229 177.340 176.117 -0.010 0.000 1.051 27 I CA -0.030 61.270 61.300 0.000 0.000 1.375 27 I CB 1.311 39.312 38.000 0.000 0.000 1.407 27 I HN 0.899 nan 8.210 nan 0.000 0.516 28 K N 4.817 125.213 120.400 -0.008 0.000 2.202 28 K HA 0.144 4.464 4.320 -0.001 0.000 0.201 28 K C 0.505 177.099 176.600 -0.009 0.000 1.051 28 K CA 0.665 56.946 56.287 -0.010 0.000 0.977 28 K CB 0.518 33.014 32.500 -0.007 0.000 0.792 28 K HN 0.649 nan 8.250 nan 0.000 0.469 29 Q N 0.434 120.230 119.800 -0.007 0.000 2.353 29 Q HA 0.362 4.701 4.340 -0.001 0.000 0.275 29 Q C -1.853 174.145 176.000 -0.003 0.000 1.029 29 Q CA -0.575 55.225 55.803 -0.005 0.000 0.848 29 Q CB 1.948 30.683 28.738 -0.004 0.000 1.390 29 Q HN 0.139 nan 8.270 nan 0.000 0.401 30 I N 2.446 123.015 120.570 -0.001 0.000 2.468 30 I HA 0.786 4.955 4.170 -0.001 0.000 0.284 30 I C -0.779 175.340 176.117 0.005 0.000 1.038 30 I CA -0.497 60.805 61.300 0.003 0.000 1.083 30 I CB 1.737 39.740 38.000 0.005 0.000 1.223 30 I HN 0.665 nan 8.210 nan 0.000 0.443 31 A N 6.839 129.663 122.820 0.005 0.000 2.612 31 A HA 0.731 5.050 4.320 -0.001 0.000 0.293 31 A C -2.562 175.026 177.584 0.007 0.000 1.075 31 A CA -1.174 50.867 52.037 0.006 0.000 0.680 31 A CB 1.478 20.480 19.000 0.003 0.000 1.279 31 A HN 0.396 nan 8.150 nan 0.000 0.411 32 P HA -0.062 nan 4.420 nan 0.000 0.214 32 P C 0.536 177.840 177.300 0.006 0.000 1.163 32 P CA 2.577 65.683 63.100 0.009 0.000 0.889 32 P CB 0.265 31.970 31.700 0.008 0.000 0.790 33 A N -0.940 121.882 122.820 0.004 0.000 2.943 33 A HA 0.406 4.725 4.320 -0.001 0.000 0.327 33 A C -0.334 177.250 177.584 0.001 0.000 1.141 33 A CA -0.490 51.548 52.037 0.002 0.000 0.773 33 A CB -0.419 18.582 19.000 0.002 0.000 1.143 33 A HN -0.035 nan 8.150 nan 0.000 0.463 34 I N 1.435 122.005 120.570 -0.000 0.000 2.452 34 I HA 0.098 4.267 4.170 -0.001 0.000 0.287 34 I C 0.778 176.893 176.117 -0.002 0.000 1.079 34 I CA -0.030 61.269 61.300 -0.001 0.000 1.387 34 I CB 1.035 39.034 38.000 -0.002 0.000 1.404 34 I HN 0.692 nan 8.210 nan 0.000 0.522 35 E N 8.853 129.052 120.200 -0.002 0.000 2.324 35 E HA 0.208 4.557 4.350 -0.001 0.000 0.271 35 E C -2.222 174.376 176.600 -0.003 0.000 1.028 35 E CA -1.559 54.840 56.400 -0.003 0.000 0.890 35 E CB 0.673 30.372 29.700 -0.002 0.000 1.004 35 E HN 0.286 nan 8.360 nan 0.000 0.431 36 P HA 0.069 nan 4.420 nan 0.000 0.282 36 P C -1.033 176.265 177.300 -0.004 0.000 1.262 36 P CA -0.350 62.747 63.100 -0.005 0.000 0.773 36 P CB 1.387 33.084 31.700 -0.005 0.000 0.879 37 S N 1.878 117.576 115.700 -0.004 0.000 2.719 37 S HA 0.268 4.737 4.470 -0.001 0.000 0.285 37 S C 0.238 174.836 174.600 -0.004 0.000 1.137 37 S CA -0.981 57.217 58.200 -0.004 0.000 1.012 37 S CB 0.346 63.543 63.200 -0.004 0.000 1.134 37 S HN 0.510 nan 8.310 nan 0.000 0.544 38 N N -0.146 118.551 118.700 -0.004 0.000 2.412 38 N HA 0.163 4.902 4.740 -0.001 0.000 0.254 38 N C 1.291 176.798 175.510 -0.004 0.000 1.232 38 N CA 1.229 54.276 53.050 -0.004 0.000 0.880 38 N CB 0.007 38.492 38.487 -0.003 0.000 1.076 38 N HN 1.160 nan 8.380 nan 0.000 0.458 39 G N 1.963 110.760 108.800 -0.005 0.000 2.245 39 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.264 39 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.264 39 G C 0.239 175.135 174.900 -0.007 0.000 0.985 39 G CA 0.397 45.493 45.100 -0.005 0.000 0.625 39 G HN 0.595 nan 8.290 nan 0.000 0.536 40 V N 1.531 121.441 119.914 -0.007 0.000 2.617 40 V HA 0.281 4.400 4.120 -0.001 0.000 0.304 40 V C 0.677 176.765 176.094 -0.009 0.000 1.040 40 V CA 0.712 63.007 62.300 -0.008 0.000 1.149 40 V CB 1.301 33.120 31.823 -0.007 0.000 0.914 40 V HN 0.439 nan 8.190 nan 0.000 0.487 41 D N 4.889 125.283 120.400 -0.011 0.000 2.347 41 D HA 0.320 4.959 4.640 -0.001 0.000 0.235 41 D C -0.148 176.143 176.300 -0.015 0.000 1.149 41 D CA -0.206 53.786 54.000 -0.014 0.000 0.850 41 D CB 0.497 41.287 40.800 -0.016 0.000 1.061 41 D HN 0.427 nan 8.370 nan 0.000 0.487 42 I N 4.754 125.315 120.570 -0.014 0.000 2.395 42 I HA 0.235 4.404 4.170 -0.001 0.000 0.289 42 I C 0.118 176.224 176.117 -0.017 0.000 1.023 42 I CA -0.548 60.744 61.300 -0.014 0.000 1.350 42 I CB 1.054 39.047 38.000 -0.011 0.000 1.409 42 I HN 0.309 nan 8.210 nan 0.000 0.507 43 I N 5.515 126.074 120.570 -0.019 0.000 2.382 43 I HA 0.157 4.327 4.170 -0.001 0.000 0.285 43 I C -0.460 175.649 176.117 -0.013 0.000 1.007 43 I CA -0.534 60.753 61.300 -0.021 0.000 1.142 43 I CB 1.426 39.408 38.000 -0.030 0.000 1.289 43 I HN 0.449 nan 8.210 nan 0.000 0.453 44 D N 5.509 125.904 120.400 -0.008 0.000 2.352 44 D HA 0.258 4.898 4.640 -0.001 0.000 0.245 44 D C 1.027 177.334 176.300 0.012 0.000 1.224 44 D CA -0.026 53.972 54.000 -0.003 0.000 0.879 44 D CB 1.652 42.448 40.800 -0.006 0.000 1.057 44 D HN 0.645 nan 8.370 nan 0.000 0.491 45 A N 4.510 127.339 122.820 0.015 0.000 2.178 45 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 45 A C 1.237 178.840 177.584 0.032 0.000 1.157 45 A CA 0.535 52.604 52.037 0.053 0.000 0.689 45 A CB -0.276 18.747 19.000 0.039 0.000 0.787 45 A HN 0.650 nan 8.150 nan 0.000 0.465 46 K N -2.808 117.563 120.400 -0.049 0.000 3.088 46 K HA -0.247 4.072 4.320 -0.001 0.000 0.273 46 K C 0.923 177.338 176.600 -0.309 0.000 1.111 46 K CA 1.075 57.267 56.287 -0.159 0.000 0.803 46 K CB -2.294 30.116 32.500 -0.149 0.000 1.226 46 K HN 1.688 nan 8.250 nan 0.000 0.485 47 G N -0.269 108.427 108.800 -0.173 0.000 2.176 47 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.253 47 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.253 47 G C 0.232 175.084 174.900 -0.079 0.000 0.979 47 G CA 0.609 45.634 45.100 -0.125 0.000 0.641 47 G HN 0.519 nan 8.290 nan 0.000 0.530 48 H N -0.809 118.299 119.070 0.063 0.000 2.660 48 H HA 0.420 4.976 4.556 -0.001 0.000 0.374 48 H C 0.423 175.837 175.328 0.144 0.000 1.291 48 H CA -0.101 56.002 56.048 0.093 0.000 1.437 48 H CB 0.292 30.086 29.762 0.054 0.000 1.509 48 H HN 0.148 nan 8.280 nan 0.000 0.614 49 F N 1.508 121.547 119.950 0.148 0.000 2.445 49 F HA 0.203 4.729 4.527 -0.001 0.000 0.359 49 F C -0.578 175.229 175.800 0.012 0.000 1.101 49 F CA -0.792 57.247 58.000 0.064 0.000 1.177 49 F CB 0.177 39.211 39.000 0.057 0.000 1.110 49 F HN 0.061 nan 8.300 nan 0.000 0.522 50 V N 6.615 126.376 119.914 -0.255 0.000 2.311 50 V HA 0.307 4.426 4.120 -0.001 0.000 0.275 50 V C -0.022 175.666 176.094 -0.675 0.000 1.022 50 V CA -0.412 61.645 62.300 -0.406 0.000 0.830 50 V CB 0.706 32.443 31.823 -0.143 0.000 1.012 50 V HN 0.867 nan 8.190 nan 0.000 0.452 51 S N 7.062 122.194 115.700 -0.947 0.000 2.593 51 S HA 0.699 5.168 4.470 -0.001 0.000 0.297 51 S C -2.683 171.668 174.600 -0.416 0.000 1.112 51 S CA -1.757 55.967 58.200 -0.792 0.000 1.043 51 S CB 1.957 64.539 63.200 -1.030 0.000 1.054 51 S HN 0.476 nan 8.310 nan 0.000 0.516 52 P HA 0.166 nan 4.420 nan 0.000 0.267 52 P C 0.062 177.195 177.300 -0.280 0.000 1.200 52 P CA 0.046 63.063 63.100 -0.139 0.000 0.772 52 P CB -0.032 31.671 31.700 0.005 0.000 0.855 53 G N 2.096 110.734 108.800 -0.270 0.000 2.432 53 G HA2 0.215 4.175 3.960 -0.001 0.000 0.239 53 G HA3 0.215 4.175 3.960 -0.001 0.000 0.239 53 G C -0.504 174.250 174.900 -0.244 0.000 1.291 53 G CA -0.280 44.581 45.100 -0.398 0.000 0.863 53 G HN 0.204 nan 8.290 nan 0.000 0.560 54 F N 0.339 120.154 119.950 -0.226 0.000 2.410 54 F HA 0.403 4.929 4.527 -0.001 0.000 0.334 54 F C 0.609 176.448 175.800 0.064 0.000 1.134 54 F CA -1.042 56.835 58.000 -0.205 0.000 1.227 54 F CB 1.238 39.791 39.000 -0.744 0.000 1.194 54 F HN 0.134 nan 8.300 nan 0.000 0.571 55 V N 1.972 122.135 119.914 0.414 0.000 2.407 55 V HA 0.247 4.366 4.120 -0.001 0.000 0.291 55 V C -0.882 175.434 176.094 0.370 0.000 1.018 55 V CA -0.745 61.746 62.300 0.318 0.000 0.842 55 V CB 1.551 33.509 31.823 0.224 0.000 0.996 55 V HN 0.598 nan 8.190 nan 0.000 0.426 56 D N 3.526 124.065 120.400 0.231 0.000 2.392 56 D HA 0.275 4.914 4.640 -0.001 0.000 0.228 56 D C 0.687 176.942 176.300 -0.075 0.000 1.074 56 D CA -0.321 53.697 54.000 0.029 0.000 0.838 56 D CB 2.105 42.637 40.800 -0.446 0.000 1.067 56 D HN 0.421 nan 8.370 nan 0.000 0.511 57 V N 2.037 121.959 119.914 0.014 0.000 3.620 57 V HA 0.245 4.365 4.120 -0.001 0.000 0.286 57 V C 0.217 176.386 176.094 0.125 0.000 1.288 57 V CA 0.274 62.531 62.300 -0.073 0.000 1.178 57 V CB -1.020 30.795 31.823 -0.012 0.000 0.986 57 V HN 0.614 nan 8.190 nan 0.000 0.431 58 H N -0.017 119.045 119.070 -0.013 0.000 3.059 58 H HA 0.613 5.168 4.556 -0.001 0.000 0.302 58 H C -1.063 174.207 175.328 -0.097 0.000 1.264 58 H CA -0.228 55.796 56.048 -0.039 0.000 1.615 58 H CB 1.486 31.247 29.762 -0.002 0.000 1.795 58 H HN 0.348 nan 8.280 nan 0.000 0.556 59 V N 0.921 120.832 119.914 -0.005 0.000 3.102 59 V HA 0.574 4.693 4.120 -0.001 0.000 0.312 59 V C -0.975 175.028 176.094 -0.151 0.000 1.135 59 V CA -0.764 61.540 62.300 0.007 0.000 1.022 59 V CB 2.501 34.269 31.823 -0.091 0.000 1.056 59 V HN 0.685 nan 8.190 nan 0.000 0.436 60 H N 2.976 122.092 119.070 0.077 0.000 2.708 60 H HA 0.499 5.055 4.556 -0.001 0.000 0.320 60 H C -0.022 175.303 175.328 -0.004 0.000 0.991 60 H CA -0.318 55.732 56.048 0.004 0.000 1.243 60 H CB 2.050 31.793 29.762 -0.032 0.000 1.446 60 H HN 0.616 nan 8.280 nan 0.000 0.502 61 L N 2.120 123.358 121.223 0.024 0.000 2.592 61 L HA 0.018 4.358 4.340 -0.001 0.000 0.227 61 L C 1.193 178.044 176.870 -0.033 0.000 1.127 61 L CA 0.073 54.906 54.840 -0.011 0.000 0.884 61 L CB 0.079 42.100 42.059 -0.062 0.000 1.065 61 L HN 0.512 nan 8.230 nan 0.000 0.457 62 R N -0.660 119.822 120.500 -0.029 0.000 3.986 62 R HA -0.259 4.081 4.340 -0.001 0.000 0.379 62 R C 0.666 176.932 176.300 -0.056 0.000 0.669 62 R CA 1.681 57.744 56.100 -0.062 0.000 1.661 62 R CB -1.270 28.953 30.300 -0.129 0.000 2.089 62 R HN 0.505 nan 8.270 nan 0.000 0.432 63 E N 3.242 123.409 120.200 -0.055 0.000 2.259 63 E HA 0.274 4.623 4.350 -0.001 0.000 0.281 63 E C -2.076 174.485 176.600 -0.065 0.000 1.027 63 E CA -1.817 54.553 56.400 -0.050 0.000 0.838 63 E CB 1.240 30.913 29.700 -0.045 0.000 1.066 63 E HN 0.022 nan 8.360 nan 0.000 0.401 64 P HA 0.271 nan 4.420 nan 0.000 0.282 64 P C 0.395 177.672 177.300 -0.038 0.000 1.259 64 P CA 0.277 63.347 63.100 -0.049 0.000 0.826 64 P CB 1.605 33.267 31.700 -0.062 0.000 1.064 65 G N 1.166 109.960 108.800 -0.010 0.000 2.784 65 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.204 65 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.204 65 G C 0.638 175.576 174.900 0.064 0.000 1.300 65 G CA -0.036 45.074 45.100 0.016 0.000 0.863 65 G HN 0.863 nan 8.290 nan 0.000 0.541 66 G N 0.444 109.263 108.800 0.032 0.000 4.486 66 G HA2 0.558 4.517 3.960 -0.001 0.000 0.306 66 G HA3 0.558 4.517 3.960 -0.001 0.000 0.306 66 G C 0.646 175.508 174.900 -0.063 0.000 1.331 66 G CA 0.888 45.996 45.100 0.013 0.000 1.113 66 G HN 0.401 nan 8.290 nan 0.000 0.594 67 E N 0.149 120.376 120.200 0.045 0.000 2.130 67 E HA -0.257 4.093 4.350 -0.001 0.000 0.196 67 E C 1.844 178.464 176.600 0.033 0.000 0.998 67 E CA 1.669 58.086 56.400 0.028 0.000 0.806 67 E CB -0.378 29.355 29.700 0.056 0.000 0.738 67 E HN 0.846 nan 8.360 nan 0.000 0.459 68 Y N 0.329 120.628 120.300 -0.001 0.000 2.333 68 Y HA -0.090 4.459 4.550 -0.001 0.000 0.290 68 Y C 1.577 177.480 175.900 0.005 0.000 1.144 68 Y CA 0.975 59.077 58.100 0.004 0.000 1.228 68 Y CB -0.170 38.295 38.460 0.008 0.000 0.985 68 Y HN -0.128 nan 8.280 nan 0.000 0.542 69 K N -0.091 119.915 120.400 -0.656 0.000 2.076 69 K HA 0.041 4.360 4.320 -0.001 0.000 0.204 69 K C 0.117 176.577 176.600 -0.234 0.000 1.051 69 K CA 1.271 57.251 56.287 -0.511 0.000 0.949 69 K CB 0.145 32.283 32.500 -0.602 0.000 0.726 69 K HN 0.269 nan 8.250 nan 0.000 0.443 70 E N -0.429 119.667 120.200 -0.174 0.000 2.389 70 E HA 0.096 4.446 4.350 -0.001 0.000 0.281 70 E C -1.631 174.931 176.600 -0.064 0.000 1.072 70 E CA -0.446 55.902 56.400 -0.087 0.000 0.845 70 E CB 1.353 31.008 29.700 -0.075 0.000 1.239 70 E HN 0.122 nan 8.360 nan 0.000 0.434 71 T N -0.205 114.327 114.554 -0.038 0.000 2.910 71 T HA 0.498 4.847 4.350 -0.001 0.000 0.287 71 T C 1.318 175.994 174.700 -0.041 0.000 1.050 71 T CA -0.711 61.368 62.100 -0.034 0.000 1.011 71 T CB 0.729 69.585 68.868 -0.021 0.000 1.195 71 T HN 0.458 nan 8.240 nan 0.000 0.540 72 I N 0.442 120.984 120.570 -0.047 0.000 2.286 72 I HA -0.118 4.051 4.170 -0.001 0.000 0.248 72 I C 2.835 178.917 176.117 -0.059 0.000 1.115 72 I CA 1.506 62.770 61.300 -0.061 0.000 1.392 72 I CB -0.278 37.683 38.000 -0.065 0.000 1.065 72 I HN 0.870 nan 8.210 nan 0.000 0.418 73 E N 0.800 120.974 120.200 -0.043 0.000 2.031 73 E HA -0.265 4.084 4.350 -0.001 0.000 0.193 73 E C 2.212 178.790 176.600 -0.037 0.000 0.994 73 E CA 2.367 58.745 56.400 -0.037 0.000 0.800 73 E CB -0.030 29.656 29.700 -0.023 0.000 0.752 73 E HN 0.569 nan 8.360 nan 0.000 0.447 74 T N -2.277 112.260 114.554 -0.028 0.000 2.867 74 T HA -0.013 4.336 4.350 -0.001 0.000 0.268 74 T C 1.977 176.649 174.700 -0.047 0.000 1.057 74 T CA 1.071 63.158 62.100 -0.023 0.000 1.136 74 T CB -0.622 68.245 68.868 -0.003 0.000 0.874 74 T HN 0.239 nan 8.240 nan 0.000 0.466 75 G N 1.847 110.612 108.800 -0.058 0.000 2.402 75 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.216 75 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.216 75 G C 1.900 176.691 174.900 -0.182 0.000 1.162 75 G CA 1.564 46.600 45.100 -0.105 0.000 0.777 75 G HN 0.682 nan 8.290 nan 0.000 0.539 76 T N -0.818 113.656 114.554 -0.133 0.000 2.942 76 T HA 0.080 4.429 4.350 -0.001 0.000 0.265 76 T C 2.154 176.786 174.700 -0.113 0.000 1.062 76 T CA 1.229 63.249 62.100 -0.133 0.000 1.139 76 T CB -0.133 68.670 68.868 -0.109 0.000 0.883 76 T HN 0.279 nan 8.240 nan 0.000 0.468 77 K N 1.456 121.804 120.400 -0.087 0.000 2.063 77 K HA 0.069 4.388 4.320 -0.001 0.000 0.208 77 K C 2.804 179.330 176.600 -0.123 0.000 1.048 77 K CA 1.273 57.520 56.287 -0.066 0.000 0.928 77 K CB -0.516 31.969 32.500 -0.025 0.000 0.713 77 K HN 0.445 nan 8.250 nan 0.000 0.442 78 A N 1.574 124.305 122.820 -0.147 0.000 1.883 78 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 78 A C 2.392 179.836 177.584 -0.233 0.000 1.186 78 A CA 2.013 53.927 52.037 -0.205 0.000 0.624 78 A CB -0.828 18.030 19.000 -0.237 0.000 0.822 78 A HN 0.354 nan 8.150 nan 0.000 0.444 79 A N -0.142 122.537 122.820 -0.235 0.000 1.883 79 A HA 0.082 4.401 4.320 -0.001 0.000 0.217 79 A C 2.539 180.129 177.584 0.010 0.000 1.186 79 A CA 2.467 54.432 52.037 -0.121 0.000 0.624 79 A CB -1.137 17.763 19.000 -0.167 0.000 0.822 79 A HN 1.159 nan 8.150 nan 0.000 0.444 80 A N -0.437 122.329 122.820 -0.090 0.000 1.902 80 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 80 A C 2.225 179.627 177.584 -0.305 0.000 1.181 80 A CA 1.845 53.819 52.037 -0.104 0.000 0.623 80 A CB -0.483 18.493 19.000 -0.039 0.000 0.818 80 A HN 0.574 nan 8.150 nan 0.000 0.443 81 R N -0.430 119.713 120.500 -0.595 0.000 2.152 81 R HA -0.084 4.255 4.340 -0.001 0.000 0.232 81 R C 1.859 177.834 176.300 -0.541 0.000 1.117 81 R CA 1.375 56.738 56.100 -1.228 0.000 0.981 81 R CB -0.506 29.204 30.300 -0.982 0.000 0.870 81 R HN 0.433 nan 8.270 nan 0.000 0.451 82 G N -1.513 107.181 108.800 -0.178 0.000 2.920 82 G HA2 0.161 4.120 3.960 -0.001 0.000 0.208 82 G HA3 0.161 4.120 3.960 -0.001 0.000 0.208 82 G C 0.834 175.757 174.900 0.039 0.000 1.159 82 G CA 0.321 45.468 45.100 0.078 0.000 0.784 82 G HN 0.544 nan 8.290 nan 0.000 0.535 83 G N -1.035 107.681 108.800 -0.140 0.000 2.175 83 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.244 83 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.244 83 G C 0.137 174.702 174.900 -0.559 0.000 0.982 83 G CA -0.231 44.600 45.100 -0.449 0.000 0.641 83 G HN 0.284 nan 8.290 nan 0.000 0.527 84 F N 1.462 121.359 119.950 -0.089 0.000 2.427 84 F HA 0.501 5.027 4.527 -0.001 0.000 0.352 84 F C 1.784 177.495 175.800 -0.150 0.000 1.100 84 F CA 0.719 58.687 58.000 -0.053 0.000 1.191 84 F CB 1.679 40.671 39.000 -0.014 0.000 1.128 84 F HN 0.090 nan 8.300 nan 0.000 0.533 85 T N -2.743 111.801 114.554 -0.017 0.000 2.971 85 T HA 0.186 4.536 4.350 -0.001 0.000 0.252 85 T C 0.427 175.032 174.700 -0.159 0.000 1.022 85 T CA 0.044 62.077 62.100 -0.113 0.000 0.980 85 T CB 0.091 68.859 68.868 -0.167 0.000 1.044 85 T HN 0.433 nan 8.240 nan 0.000 0.501 86 T N 2.546 117.029 114.554 -0.117 0.000 2.879 86 T HA 0.679 5.028 4.350 -0.001 0.000 0.290 86 T C -0.915 173.698 174.700 -0.145 0.000 0.993 86 T CA -0.631 61.339 62.100 -0.217 0.000 0.975 86 T CB 2.059 70.717 68.868 -0.351 0.000 0.981 86 T HN 0.467 nan 8.240 nan 0.000 0.439 87 V N -0.581 119.197 119.914 -0.227 0.000 2.876 87 V HA 0.788 4.907 4.120 -0.001 0.000 0.312 87 V C -0.815 175.066 176.094 -0.355 0.000 1.085 87 V CA -1.004 61.139 62.300 -0.262 0.000 0.945 87 V CB 1.582 33.251 31.823 -0.256 0.000 1.017 87 V HN 0.985 nan 8.190 nan 0.000 0.428 88 C N 5.528 124.582 119.300 -0.410 0.000 2.301 88 C HA 0.639 5.099 4.460 -0.001 0.000 0.313 88 C C -1.880 173.002 174.990 -0.180 0.000 1.121 88 C CA -0.891 57.804 59.018 -0.538 0.000 1.507 88 C CB 0.040 27.044 27.740 -1.227 0.000 1.975 88 C HN 0.858 nan 8.230 nan 0.000 0.425 92 N N 1.849 120.547 118.700 -0.004 0.000 2.878 92 N HA 0.058 4.798 4.740 -0.001 0.000 0.282 92 N C 0.196 175.721 175.510 0.025 0.000 1.284 92 N CA 0.379 53.453 53.050 0.040 0.000 1.053 92 N CB -0.218 38.334 38.487 0.108 0.000 1.382 92 N HN 0.435 nan 8.380 nan 0.000 0.529 93 T N -2.402 112.140 114.554 -0.020 0.000 2.889 93 T HA 0.555 4.905 4.350 -0.001 0.000 0.278 93 T C -0.054 174.612 174.700 -0.056 0.000 0.995 93 T CA -0.973 61.104 62.100 -0.038 0.000 0.966 93 T CB 1.698 70.524 68.868 -0.071 0.000 1.237 93 T HN 0.145 nan 8.240 nan 0.000 0.591 94 R N 1.460 121.920 120.500 -0.067 0.000 2.500 94 R HA 0.400 4.739 4.340 -0.001 0.000 0.299 94 R C -2.823 173.404 176.300 -0.122 0.000 1.038 94 R CA -1.833 54.215 56.100 -0.088 0.000 0.903 94 R CB 2.019 32.296 30.300 -0.039 0.000 1.177 94 R HN 0.567 nan 8.270 nan 0.000 0.455 95 P HA 0.068 nan 4.420 nan 0.000 0.274 95 P C -0.005 177.108 177.300 -0.311 0.000 1.237 95 P CA -0.357 62.508 63.100 -0.391 0.000 0.793 95 P CB 0.838 31.965 31.700 -0.955 0.000 0.977 96 V N 3.617 123.397 119.914 -0.222 0.000 2.715 96 V HA 0.107 4.227 4.120 -0.001 0.000 0.299 96 V C -1.597 174.462 176.094 -0.057 0.000 1.054 96 V CA -1.244 60.999 62.300 -0.096 0.000 1.077 96 V CB 0.314 32.132 31.823 -0.008 0.000 0.972 96 V HN 0.577 nan 8.190 nan 0.000 0.484 97 P HA 0.137 nan 4.420 nan 0.000 0.249 97 P C -0.560 176.853 177.300 0.189 0.000 1.737 97 P CA 0.044 63.094 63.100 -0.083 0.000 1.128 97 P CB 0.029 31.454 31.700 -0.458 0.000 1.942 98 D N 0.161 120.722 120.400 0.268 0.000 2.540 98 D HA 0.070 4.709 4.640 -0.001 0.000 0.229 98 D C 0.031 176.457 176.300 0.210 0.000 1.250 98 D CA -0.432 53.709 54.000 0.236 0.000 0.817 98 D CB 0.105 41.015 40.800 0.183 0.000 1.060 98 D HN 0.197 nan 8.370 nan 0.000 0.508 99 S N -1.839 114.000 115.700 0.232 0.000 2.596 99 S HA 0.385 4.854 4.470 -0.001 0.000 0.270 99 S C 0.700 175.383 174.600 0.139 0.000 1.155 99 S CA -0.476 57.786 58.200 0.103 0.000 0.827 99 S CB 1.454 64.620 63.200 -0.056 0.000 1.130 99 S HN -0.204 nan 8.310 nan 0.000 0.467 100 V N 1.680 121.630 119.914 0.059 0.000 2.282 100 V HA -0.203 3.916 4.120 -0.001 0.000 0.249 100 V C 2.525 178.663 176.094 0.073 0.000 1.057 100 V CA 2.736 65.074 62.300 0.062 0.000 1.032 100 V CB -1.350 30.482 31.823 0.014 0.000 0.645 100 V HN 0.949 nan 8.190 nan 0.000 0.447 101 E N -0.491 119.696 120.200 -0.022 0.000 2.033 101 E HA -0.235 4.114 4.350 -0.001 0.000 0.199 101 E C 2.229 178.843 176.600 0.022 0.000 1.011 101 E CA 1.828 58.195 56.400 -0.055 0.000 0.815 101 E CB -0.483 29.111 29.700 -0.176 0.000 0.755 101 E HN 0.666 nan 8.360 nan 0.000 0.451 102 H N -1.008 118.110 119.070 0.079 0.000 2.387 102 H HA -0.064 4.491 4.556 -0.001 0.000 0.299 102 H C 2.018 177.350 175.328 0.006 0.000 1.090 102 H CA 0.983 57.050 56.048 0.032 0.000 1.332 102 H CB -0.571 29.198 29.762 0.011 0.000 1.386 102 H HN 0.160 nan 8.280 nan 0.000 0.516 103 F N 1.531 121.538 119.950 0.095 0.000 2.134 103 F HA -0.131 4.395 4.527 -0.001 0.000 0.299 103 F C 2.487 178.302 175.800 0.024 0.000 1.097 103 F CA 1.229 59.252 58.000 0.039 0.000 1.264 103 F CB 0.107 39.114 39.000 0.012 0.000 1.001 103 F HN 0.178 nan 8.300 nan 0.000 0.479 104 E N -0.286 120.037 120.200 0.206 0.000 2.072 104 E HA -0.203 4.146 4.350 -0.001 0.000 0.191 104 E C 2.384 179.027 176.600 0.072 0.000 0.985 104 E CA 0.951 57.422 56.400 0.118 0.000 0.801 104 E CB -0.360 29.390 29.700 0.083 0.000 0.750 104 E HN 0.393 nan 8.360 nan 0.000 0.452 105 A N 1.275 124.136 122.820 0.069 0.000 1.933 105 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 105 A C 2.166 179.752 177.584 0.002 0.000 1.175 105 A CA 1.080 53.142 52.037 0.042 0.000 0.628 105 A CB -0.471 18.569 19.000 0.067 0.000 0.814 105 A HN 0.224 nan 8.150 nan 0.000 0.444 106 L N -0.314 120.891 121.223 -0.031 0.000 2.093 106 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 106 L C 2.408 179.240 176.870 -0.063 0.000 1.085 106 L CA 2.137 56.920 54.840 -0.095 0.000 0.755 106 L CB -0.686 41.233 42.059 -0.234 0.000 0.904 106 L HN 0.489 nan 8.230 nan 0.000 0.435 107 Q N -0.462 119.331 119.800 -0.011 0.000 2.135 107 Q HA -0.295 4.045 4.340 -0.001 0.000 0.204 107 Q C 2.241 178.241 176.000 -0.000 0.000 0.981 107 Q CA 2.156 57.969 55.803 0.017 0.000 0.856 107 Q CB -0.194 28.582 28.738 0.064 0.000 0.902 107 Q HN 0.508 nan 8.270 nan 0.000 0.425 108 K N 0.643 121.044 120.400 0.003 0.000 2.103 108 K HA -0.096 4.223 4.320 -0.001 0.000 0.204 108 K C 1.919 178.511 176.600 -0.014 0.000 1.052 108 K CA 0.657 56.944 56.287 -0.001 0.000 0.945 108 K CB 0.049 32.553 32.500 0.007 0.000 0.722 108 K HN 0.135 nan 8.250 nan 0.000 0.443 109 L N 0.775 121.984 121.223 -0.024 0.000 2.141 109 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 109 L C 2.226 179.072 176.870 -0.041 0.000 1.094 109 L CA 0.914 55.734 54.840 -0.032 0.000 0.763 109 L CB -0.245 41.789 42.059 -0.042 0.000 0.908 109 L HN 0.216 nan 8.230 nan 0.000 0.437 110 I N -0.479 120.062 120.570 -0.047 0.000 2.202 110 I HA -0.265 3.905 4.170 -0.001 0.000 0.242 110 I C 2.120 178.210 176.117 -0.045 0.000 1.091 110 I CA 1.078 62.345 61.300 -0.055 0.000 1.368 110 I CB -0.373 37.589 38.000 -0.063 0.000 1.058 110 I HN 0.223 nan 8.210 nan 0.000 0.410 111 D N 1.073 121.453 120.400 -0.032 0.000 2.104 111 D HA -0.198 4.441 4.640 -0.001 0.000 0.194 111 D C 1.706 177.990 176.300 -0.026 0.000 0.994 111 D CA 1.477 55.461 54.000 -0.026 0.000 0.830 111 D CB -0.405 40.386 40.800 -0.014 0.000 0.959 111 D HN 0.309 nan 8.370 nan 0.000 0.452 112 D N -0.451 119.936 120.400 -0.023 0.000 2.277 112 D HA -0.016 4.624 4.640 -0.001 0.000 0.208 112 D C 1.395 177.681 176.300 -0.024 0.000 0.962 112 D CA 0.605 54.593 54.000 -0.020 0.000 0.865 112 D CB 0.070 40.861 40.800 -0.015 0.000 0.939 112 D HN 0.249 nan 8.370 nan 0.000 0.510 113 N N -0.402 118.279 118.700 -0.031 0.000 2.430 113 N HA 0.113 4.852 4.740 -0.001 0.000 0.235 113 N C 0.461 175.945 175.510 -0.043 0.000 1.108 113 N CA -0.005 53.025 53.050 -0.034 0.000 0.834 113 N CB 0.689 39.155 38.487 -0.034 0.000 1.430 113 N HN -0.051 nan 8.380 nan 0.000 0.463 114 A N 1.509 124.296 122.820 -0.055 0.000 2.511 114 A HA 0.089 4.408 4.320 -0.001 0.000 0.242 114 A C 0.961 178.505 177.584 -0.067 0.000 1.069 114 A CA 0.353 52.348 52.037 -0.070 0.000 0.763 114 A CB 0.419 19.368 19.000 -0.085 0.000 1.001 114 A HN 0.095 nan 8.150 nan 0.000 0.498 115 Q N 0.333 120.092 119.800 -0.069 0.000 2.319 115 Q HA 0.168 4.508 4.340 -0.001 0.000 0.209 115 Q C 0.534 176.487 176.000 -0.078 0.000 0.884 115 Q CA 0.781 56.548 55.803 -0.060 0.000 0.938 115 Q CB 0.013 28.726 28.738 -0.042 0.000 1.098 115 Q HN 0.864 nan 8.270 nan 0.000 0.517 116 V N -2.832 117.021 119.914 -0.102 0.000 3.158 116 V HA 0.569 4.689 4.120 -0.001 0.000 0.311 116 V C -0.215 175.783 176.094 -0.159 0.000 1.181 116 V CA -1.637 60.587 62.300 -0.127 0.000 1.054 116 V CB 2.214 33.965 31.823 -0.119 0.000 1.085 116 V HN -0.000 nan 8.190 nan 0.000 0.446 117 R N 0.583 120.956 120.500 -0.212 0.000 2.489 117 R HA 0.544 4.883 4.340 -0.001 0.000 0.287 117 R C -1.247 174.914 176.300 -0.231 0.000 1.053 117 R CA -0.046 55.905 56.100 -0.248 0.000 1.036 117 R CB 0.790 30.865 30.300 -0.376 0.000 0.966 117 R HN 0.716 nan 8.270 nan 0.000 0.432 118 V N 7.455 127.253 119.914 -0.194 0.000 2.407 118 V HA 0.268 4.387 4.120 -0.001 0.000 0.291 118 V C -0.233 175.751 176.094 -0.184 0.000 1.018 118 V CA -0.678 61.506 62.300 -0.193 0.000 0.842 118 V CB 1.527 33.258 31.823 -0.154 0.000 0.996 118 V HN 0.664 nan 8.190 nan 0.000 0.426 119 L N 7.586 128.650 121.223 -0.265 0.000 2.297 119 L HA 0.447 4.786 4.340 -0.001 0.000 0.277 119 L C -2.537 174.169 176.870 -0.274 0.000 1.040 119 L CA -1.627 53.062 54.840 -0.251 0.000 0.867 119 L CB 1.443 43.282 42.059 -0.365 0.000 1.244 119 L HN 0.404 nan 8.230 nan 0.000 0.433 120 P HA 0.167 nan 4.420 nan 0.000 0.281 120 P C -0.886 176.442 177.300 0.046 0.000 1.252 120 P CA -0.253 62.805 63.100 -0.071 0.000 0.778 120 P CB 0.431 32.059 31.700 -0.120 0.000 0.895 121 Y N 1.359 121.644 120.300 -0.024 0.000 2.480 121 Y HA 0.341 4.890 4.550 -0.001 0.000 0.338 121 Y C 1.344 177.225 175.900 -0.030 0.000 1.220 121 Y CA 0.350 58.445 58.100 -0.009 0.000 1.430 121 Y CB 0.379 38.800 38.460 -0.064 0.000 1.311 121 Y HN 0.406 nan 8.280 nan 0.000 0.575 122 A N 1.737 124.592 122.820 0.059 0.000 2.281 122 A HA 0.624 4.944 4.320 -0.001 0.000 0.329 122 A C -0.119 177.507 177.584 0.071 0.000 1.122 122 A CA -0.508 51.593 52.037 0.107 0.000 0.850 122 A CB 0.284 19.241 19.000 -0.073 0.000 1.207 122 A HN 0.761 nan 8.150 nan 0.000 0.495 123 S N -0.265 115.504 115.700 0.117 0.000 2.608 123 S HA 0.369 4.838 4.470 -0.001 0.000 0.261 123 S C 0.793 175.500 174.600 0.178 0.000 1.314 123 S CA -0.176 58.096 58.200 0.119 0.000 0.992 123 S CB 0.282 63.541 63.200 0.098 0.000 0.935 123 S HN 0.478 nan 8.310 nan 0.000 0.564 124 I N 0.572 121.252 120.570 0.184 0.000 2.703 124 I HA 0.050 4.219 4.170 -0.001 0.000 0.259 124 I C 1.203 177.439 176.117 0.198 0.000 1.151 124 I CA 0.726 62.165 61.300 0.232 0.000 1.470 124 I CB -0.103 38.057 38.000 0.266 0.000 1.112 124 I HN 0.880 nan 8.210 nan 0.000 0.437 125 T N -2.777 111.867 114.554 0.150 0.000 2.901 125 T HA 0.339 4.688 4.350 -0.001 0.000 0.293 125 T C -0.039 174.726 174.700 0.109 0.000 1.084 125 T CA -0.659 61.518 62.100 0.128 0.000 1.008 125 T CB 1.602 70.534 68.868 0.106 0.000 1.170 125 T HN -0.183 nan 8.240 nan 0.000 0.509 126 T N 2.798 117.412 114.554 0.100 0.000 2.902 126 T HA 0.211 4.560 4.350 -0.001 0.000 0.301 126 T C 0.933 175.683 174.700 0.084 0.000 1.012 126 T CA 0.057 62.215 62.100 0.096 0.000 1.151 126 T CB -0.097 68.822 68.868 0.085 0.000 0.946 126 T HN 0.773 nan 8.240 nan 0.000 0.542 127 R N 2.158 122.710 120.500 0.087 0.000 3.847 127 R HA -0.271 4.069 4.340 -0.001 0.000 0.304 127 R C 0.688 177.019 176.300 0.050 0.000 1.203 127 R CA 0.916 57.053 56.100 0.062 0.000 0.835 127 R CB -1.762 28.571 30.300 0.056 0.000 1.253 127 R HN 0.875 nan 8.270 nan 0.000 0.516 128 Q N -1.677 118.158 119.800 0.060 0.000 2.468 128 Q HA -0.242 4.098 4.340 -0.001 0.000 0.256 128 Q C 0.763 176.790 176.000 0.045 0.000 0.984 128 Q CA 1.180 57.015 55.803 0.053 0.000 1.110 128 Q CB -1.238 27.524 28.738 0.041 0.000 1.527 128 Q HN 0.592 nan 8.270 nan 0.000 0.535 129 L N -1.319 119.933 121.223 0.048 0.000 2.478 129 L HA 0.041 4.380 4.340 -0.001 0.000 0.223 129 L C 1.616 178.510 176.870 0.040 0.000 1.140 129 L CA 0.860 55.724 54.840 0.039 0.000 0.842 129 L CB -0.157 41.925 42.059 0.039 0.000 0.953 129 L HN 0.580 nan 8.230 nan 0.000 0.452 130 G N -0.009 108.822 108.800 0.050 0.000 2.155 130 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.257 130 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.257 130 G C 1.059 175.988 174.900 0.048 0.000 0.983 130 G CA 0.550 45.680 45.100 0.051 0.000 0.676 130 G HN 0.214 nan 8.290 nan 0.000 0.528 131 K N 0.376 120.805 120.400 0.048 0.000 2.172 131 K HA 0.164 4.484 4.320 -0.001 0.000 0.203 131 K C 1.190 177.818 176.600 0.046 0.000 1.040 131 K CA 1.434 57.746 56.287 0.041 0.000 0.974 131 K CB 0.097 32.620 32.500 0.037 0.000 0.857 131 K HN 0.823 nan 8.250 nan 0.000 0.464 132 E N 1.217 121.451 120.200 0.056 0.000 2.222 132 E HA 0.291 4.640 4.350 -0.001 0.000 0.267 132 E C -0.718 175.935 176.600 0.088 0.000 0.884 132 E CA -0.522 55.915 56.400 0.061 0.000 0.764 132 E CB 1.475 31.208 29.700 0.054 0.000 1.169 132 E HN -0.090 nan 8.360 nan 0.000 0.413 133 L N 3.122 124.404 121.223 0.097 0.000 2.483 133 L HA 0.098 4.438 4.340 -0.001 0.000 0.276 133 L C 0.841 177.815 176.870 0.174 0.000 1.213 133 L CA -0.486 54.452 54.840 0.162 0.000 0.843 133 L CB 0.773 42.911 42.059 0.131 0.000 1.107 133 L HN 0.567 nan 8.230 nan 0.000 0.487 134 V N -0.768 119.273 119.914 0.213 0.000 3.385 134 V HA 0.174 4.294 4.120 -0.001 0.000 0.301 134 V C 0.187 176.399 176.094 0.197 0.000 1.082 134 V CA -0.828 61.557 62.300 0.142 0.000 1.085 134 V CB 1.050 32.919 31.823 0.075 0.000 1.152 134 V HN 0.690 nan 8.190 nan 0.000 0.465 135 D N 0.369 120.845 120.400 0.128 0.000 2.422 135 D HA 0.226 4.865 4.640 -0.001 0.000 0.227 135 D C 0.633 177.014 176.300 0.134 0.000 1.190 135 D CA -0.122 53.958 54.000 0.133 0.000 0.905 135 D CB 0.230 41.074 40.800 0.073 0.000 1.034 135 D HN 0.501 nan 8.370 nan 0.000 0.507 136 F N 3.658 123.539 119.950 -0.114 0.000 2.065 136 F HA -0.107 4.419 4.527 -0.001 0.000 0.298 136 F C -0.488 175.305 175.800 -0.010 0.000 1.112 136 F CA 0.964 58.828 58.000 -0.227 0.000 1.212 136 F CB -1.617 37.062 39.000 -0.534 0.000 0.975 136 F HN 0.421 nan 8.300 nan 0.000 0.476 137 P HA -0.124 nan 4.420 nan 0.000 0.217 137 P C 1.502 178.831 177.300 0.049 0.000 1.150 137 P CA 2.131 65.283 63.100 0.086 0.000 0.832 137 P CB -0.277 31.451 31.700 0.048 0.000 0.787 138 A N -0.791 122.049 122.820 0.035 0.000 1.940 138 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 138 A C 1.992 179.532 177.584 -0.074 0.000 1.176 138 A CA 1.577 53.610 52.037 -0.007 0.000 0.631 138 A CB -1.501 17.502 19.000 0.005 0.000 0.814 138 A HN 0.082 nan 8.150 nan 0.000 0.446 139 L N -0.916 120.258 121.223 -0.081 0.000 2.209 139 L HA 0.005 4.344 4.340 -0.001 0.000 0.207 139 L C 2.515 179.176 176.870 -0.348 0.000 1.094 139 L CA 0.971 55.612 54.840 -0.331 0.000 0.790 139 L CB -0.792 41.120 42.059 -0.245 0.000 0.932 139 L HN 0.184 nan 8.230 nan 0.000 0.447 140 V N -0.251 119.633 119.914 -0.049 0.000 2.332 140 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 140 V C 2.316 178.358 176.094 -0.086 0.000 1.055 140 V CA 1.568 63.847 62.300 -0.034 0.000 1.038 140 V CB -0.579 31.307 31.823 0.105 0.000 0.651 140 V HN 0.429 nan 8.190 nan 0.000 0.450 141 K N -0.251 120.107 120.400 -0.070 0.000 2.442 141 K HA -0.083 4.236 4.320 -0.001 0.000 0.198 141 K C 1.487 178.037 176.600 -0.083 0.000 1.042 141 K CA 0.661 56.915 56.287 -0.054 0.000 0.958 141 K CB 0.006 32.489 32.500 -0.029 0.000 0.766 141 K HN 0.400 nan 8.250 nan 0.000 0.474 142 E N -0.419 119.671 120.200 -0.183 0.000 2.476 142 E HA 0.073 4.422 4.350 -0.001 0.000 0.196 142 E C 0.676 177.194 176.600 -0.138 0.000 1.029 142 E CA 0.171 56.471 56.400 -0.167 0.000 0.896 142 E CB 1.104 30.664 29.700 -0.234 0.000 1.012 142 E HN 0.418 nan 8.360 nan 0.000 0.475 143 G N 1.233 109.944 108.800 -0.148 0.000 2.134 143 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.209 143 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.209 143 G C 0.474 175.344 174.900 -0.050 0.000 0.993 143 G CA -0.037 45.039 45.100 -0.040 0.000 0.669 143 G HN 0.436 nan 8.290 nan 0.000 0.519 144 A N -0.320 122.328 122.820 -0.288 0.000 2.520 144 A HA 0.590 4.910 4.320 -0.001 0.000 0.245 144 A C 0.901 178.383 177.584 -0.169 0.000 1.072 144 A CA 0.895 52.766 52.037 -0.277 0.000 0.761 144 A CB 0.196 18.785 19.000 -0.685 0.000 1.004 144 A HN 1.321 nan 8.150 nan 0.000 0.499 145 F N 2.706 122.477 119.950 -0.298 0.000 2.219 145 F HA 0.415 4.941 4.527 -0.001 0.000 0.294 145 F C 0.875 176.446 175.800 -0.382 0.000 1.086 145 F CA 1.153 58.935 58.000 -0.363 0.000 1.330 145 F CB 0.007 38.677 39.000 -0.549 0.000 1.047 145 F HN 0.800 nan 8.300 nan 0.000 0.495 146 A N -1.147 121.290 122.820 -0.639 0.000 2.536 146 A HA 0.542 4.861 4.320 -0.001 0.000 0.293 146 A C -1.958 175.364 177.584 -0.435 0.000 1.119 146 A CA -0.624 51.113 52.037 -0.500 0.000 0.654 146 A CB -0.033 18.649 19.000 -0.531 0.000 1.291 146 A HN 0.065 nan 8.150 nan 0.000 0.439 147 F N 0.826 120.820 119.950 0.073 0.000 2.427 147 F HA 0.607 5.133 4.527 -0.001 0.000 0.348 147 F C 0.339 176.226 175.800 0.144 0.000 1.125 147 F CA -0.095 57.942 58.000 0.062 0.000 0.989 147 F CB 2.633 41.606 39.000 -0.046 0.000 1.165 147 F HN 0.388 nan 8.300 nan 0.000 0.442 148 T N 1.713 116.405 114.554 0.230 0.000 2.824 148 T HA 0.171 4.520 4.350 -0.001 0.000 0.282 148 T C -1.172 173.580 174.700 0.088 0.000 0.993 148 T CA -0.690 61.480 62.100 0.117 0.000 0.967 148 T CB 1.468 70.278 68.868 -0.097 0.000 0.960 148 T HN 0.363 nan 8.240 nan 0.000 0.441 149 D N 2.119 122.580 120.400 0.102 0.000 2.422 149 D HA 0.273 4.912 4.640 -0.001 0.000 0.227 149 D C -0.287 176.057 176.300 0.072 0.000 1.190 149 D CA -0.230 53.829 54.000 0.097 0.000 0.905 149 D CB 0.524 41.403 40.800 0.132 0.000 1.034 149 D HN 0.421 nan 8.370 nan 0.000 0.507 150 D N 2.405 122.831 120.400 0.043 0.000 2.837 150 D HA 0.325 4.964 4.640 -0.001 0.000 0.340 150 D C 0.140 176.461 176.300 0.034 0.000 1.451 150 D CA -0.402 53.636 54.000 0.063 0.000 0.798 150 D CB 0.126 40.954 40.800 0.046 0.000 1.169 150 D HN 0.444 nan 8.370 nan 0.000 0.449 151 G N -1.325 107.472 108.800 -0.005 0.000 3.039 151 G HA2 0.224 4.184 3.960 -0.001 0.000 0.202 151 G HA3 0.224 4.184 3.960 -0.001 0.000 0.202 151 G C 0.668 175.540 174.900 -0.046 0.000 1.151 151 G CA 0.046 45.136 45.100 -0.015 0.000 0.836 151 G HN -0.048 nan 8.290 nan 0.000 0.598 152 V N 1.130 121.030 119.914 -0.022 0.000 2.295 152 V HA 0.178 4.297 4.120 -0.001 0.000 0.246 152 V C 2.362 178.451 176.094 -0.008 0.000 1.049 152 V CA 2.606 64.892 62.300 -0.023 0.000 1.024 152 V CB -1.292 30.526 31.823 -0.007 0.000 0.648 152 V HN 1.825 nan 8.190 nan 0.000 0.447 153 G N -0.060 108.748 108.800 0.013 0.000 2.578 153 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.284 153 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.284 153 G C 0.190 175.112 174.900 0.037 0.000 1.283 153 G CA 0.505 45.626 45.100 0.035 0.000 0.944 153 G HN 1.580 nan 8.290 nan 0.000 0.558 154 V N -0.694 119.251 119.914 0.053 0.000 2.694 154 V HA 0.395 4.514 4.120 -0.001 0.000 0.306 154 V C 1.230 177.344 176.094 0.032 0.000 1.054 154 V CA 1.341 63.671 62.300 0.050 0.000 1.161 154 V CB 1.331 33.194 31.823 0.065 0.000 0.916 154 V HN 0.818 nan 8.190 nan 0.000 0.490 155 Q N 3.306 123.121 119.800 0.025 0.000 2.225 155 Q HA 0.135 4.474 4.340 -0.001 0.000 0.193 155 Q C 1.246 177.254 176.000 0.013 0.000 0.990 155 Q CA 1.127 56.938 55.803 0.013 0.000 0.841 155 Q CB -0.621 28.122 28.738 0.009 0.000 0.941 155 Q HN 1.061 nan 8.270 nan 0.000 0.516 156 T N -0.707 113.856 114.554 0.016 0.000 2.906 156 T HA 0.263 4.612 4.350 -0.001 0.000 0.320 156 T C 1.241 175.952 174.700 0.018 0.000 1.088 156 T CA 0.292 62.401 62.100 0.014 0.000 1.120 156 T CB 0.961 69.839 68.868 0.017 0.000 1.000 156 T HN 0.292 nan 8.240 nan 0.000 0.550 157 A N 2.844 125.667 122.820 0.006 0.000 1.933 157 A HA 0.114 4.433 4.320 -0.001 0.000 0.218 157 A C 1.871 179.481 177.584 0.043 0.000 1.175 157 A CA 1.185 53.223 52.037 0.001 0.000 0.628 157 A CB -1.330 17.646 19.000 -0.040 0.000 0.814 157 A HN 1.249 nan 8.150 nan 0.000 0.444 162 E N 1.413 121.526 120.200 -0.146 0.000 2.110 162 E HA 0.055 4.404 4.350 -0.001 0.000 0.193 162 E C 1.358 177.783 176.600 -0.292 0.000 0.988 162 E CA 0.905 57.141 56.400 -0.273 0.000 0.804 162 E CB -0.308 29.308 29.700 -0.139 0.000 0.745 162 E HN 0.467 nan 8.360 nan 0.000 0.458 166 E N 1.976 121.818 120.200 -0.596 0.000 2.110 166 E HA -0.091 4.258 4.350 -0.001 0.000 0.193 166 E C 2.123 178.281 176.600 -0.737 0.000 0.988 166 E CA 1.684 57.569 56.400 -0.857 0.000 0.804 166 E CB -0.109 28.607 29.700 -1.640 0.000 0.745 166 E HN 0.573 nan 8.360 nan 0.000 0.458 167 A N 1.343 123.807 122.820 -0.593 0.000 1.898 167 A HA -0.006 4.313 4.320 -0.001 0.000 0.216 167 A C 2.416 179.983 177.584 -0.028 0.000 1.181 167 A CA 1.819 53.788 52.037 -0.115 0.000 0.620 167 A CB -0.531 18.525 19.000 0.094 0.000 0.819 167 A HN 0.256 nan 8.150 nan 0.000 0.442 168 A N 0.033 122.812 122.820 -0.069 0.000 1.933 168 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 168 A C 2.062 179.630 177.584 -0.026 0.000 1.175 168 A CA 1.826 53.855 52.037 -0.014 0.000 0.628 168 A CB -0.454 18.532 19.000 -0.022 0.000 0.814 168 A HN 0.544 nan 8.150 nan 0.000 0.444 169 K N -0.413 119.938 120.400 -0.083 0.000 2.152 169 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 169 K C 1.412 178.002 176.600 -0.016 0.000 1.048 169 K CA 1.647 57.895 56.287 -0.065 0.000 0.933 169 K CB -0.254 32.178 32.500 -0.113 0.000 0.721 169 K HN 0.576 nan 8.250 nan 0.000 0.447 170 V N -2.213 117.709 119.914 0.013 0.000 3.483 170 V HA 0.185 4.304 4.120 -0.001 0.000 0.301 170 V C 0.151 176.305 176.094 0.100 0.000 1.389 170 V CA -0.307 62.036 62.300 0.073 0.000 1.101 170 V CB -0.523 31.379 31.823 0.131 0.000 0.971 170 V HN 0.308 nan 8.190 nan 0.000 0.434 171 N N 1.572 120.324 118.700 0.086 0.000 2.725 171 N HA -0.195 4.544 4.740 -0.001 0.000 0.251 171 N C -0.282 175.316 175.510 0.147 0.000 1.031 171 N CA 0.890 54.004 53.050 0.106 0.000 0.720 171 N CB -0.806 37.729 38.487 0.080 0.000 0.930 171 N HN 0.699 nan 8.380 nan 0.000 0.543 172 K N -0.328 120.186 120.400 0.190 0.000 2.340 172 K HA 0.758 5.077 4.320 -0.001 0.000 0.244 172 K C -0.151 176.581 176.600 0.219 0.000 0.973 172 K CA -0.420 56.001 56.287 0.222 0.000 0.828 172 K CB 1.481 34.201 32.500 0.365 0.000 1.226 172 K HN 0.202 nan 8.250 nan 0.000 0.437 173 A N 2.060 124.961 122.820 0.136 0.000 2.340 173 A HA 0.439 4.758 4.320 -0.001 0.000 0.268 173 A C 0.035 177.716 177.584 0.161 0.000 1.100 173 A CA -0.472 51.559 52.037 -0.009 0.000 0.803 173 A CB 0.111 18.916 19.000 -0.324 0.000 1.043 173 A HN 0.527 nan 8.150 nan 0.000 0.488 174 I N 2.860 123.526 120.570 0.160 0.000 2.325 174 I HA 0.215 4.384 4.170 -0.001 0.000 0.291 174 I C -0.337 175.909 176.117 0.214 0.000 1.019 174 I CA 0.067 61.529 61.300 0.271 0.000 1.302 174 I CB 0.870 39.056 38.000 0.310 0.000 1.401 174 I HN 0.243 nan 8.210 nan 0.000 0.485 175 V N 6.266 126.317 119.914 0.228 0.000 2.398 175 V HA 0.735 4.854 4.120 -0.001 0.000 0.286 175 V C 0.264 176.438 176.094 0.134 0.000 1.026 175 V CA -0.566 61.844 62.300 0.183 0.000 0.868 175 V CB 1.607 33.615 31.823 0.308 0.000 0.982 175 V HN 0.868 nan 8.190 nan 0.000 0.443 176 A N 2.870 125.729 122.820 0.065 0.000 2.393 176 A HA 0.605 4.924 4.320 -0.001 0.000 0.306 176 A C -0.774 176.881 177.584 0.119 0.000 1.050 176 A CA -0.646 51.480 52.037 0.148 0.000 0.724 176 A CB 0.802 19.994 19.000 0.320 0.000 1.248 176 A HN 1.039 nan 8.150 nan 0.000 0.424 177 H N 1.674 120.774 119.070 0.049 0.000 2.934 177 H HA 0.327 4.882 4.556 -0.001 0.000 0.273 177 H C -0.593 174.810 175.328 0.126 0.000 1.121 177 H CA -0.498 55.627 56.048 0.127 0.000 1.451 177 H CB 0.167 30.040 29.762 0.186 0.000 1.469 177 H HN 0.652 nan 8.280 nan 0.000 0.476 178 C N 5.420 124.960 119.300 0.401 0.000 2.464 178 C HA 0.196 4.656 4.460 -0.001 0.000 0.370 178 C C 0.296 175.432 174.990 0.244 0.000 1.267 178 C CA -0.055 59.120 59.018 0.261 0.000 1.781 178 C CB -0.945 26.910 27.740 0.191 0.000 2.431 178 C HN 0.860 nan 8.230 nan 0.000 0.556 179 E N 2.647 122.914 120.200 0.112 0.000 2.499 179 E HA 0.044 4.393 4.350 -0.001 0.000 0.327 179 E C -1.416 175.177 176.600 -0.012 0.000 0.929 179 E CA -0.211 56.209 56.400 0.032 0.000 0.788 179 E CB 0.687 30.335 29.700 -0.087 0.000 1.452 179 E HN 0.753 nan 8.360 nan 0.000 0.387 180 D N 3.761 124.157 120.400 -0.007 0.000 2.358 180 D HA 0.023 4.662 4.640 -0.001 0.000 0.258 180 D C 0.662 176.921 176.300 -0.069 0.000 1.223 180 D CA 0.039 54.020 54.000 -0.032 0.000 0.886 180 D CB 0.865 41.648 40.800 -0.028 0.000 1.120 180 D HN 0.457 nan 8.370 nan 0.000 0.482 181 N N 1.905 120.563 118.700 -0.070 0.000 2.094 181 N HA -0.207 4.532 4.740 -0.001 0.000 0.191 181 N C 1.780 177.212 175.510 -0.129 0.000 1.023 181 N CA 1.520 54.519 53.050 -0.085 0.000 0.857 181 N CB -0.209 38.242 38.487 -0.061 0.000 1.013 181 N HN 0.537 nan 8.380 nan 0.000 0.426 182 S N -0.300 115.310 115.700 -0.150 0.000 2.489 182 S HA 0.069 4.538 4.470 -0.001 0.000 0.228 182 S C 1.657 175.966 174.600 -0.486 0.000 0.995 182 S CA 0.324 58.382 58.200 -0.236 0.000 0.934 182 S CB -0.196 62.908 63.200 -0.159 0.000 0.771 182 S HN 0.250 nan 8.310 nan 0.000 0.522 183 L N 0.559 121.555 121.223 -0.378 0.000 2.607 183 L HA 0.387 4.726 4.340 -0.001 0.000 0.228 183 L C 1.663 178.361 176.870 -0.287 0.000 1.123 183 L CA 0.033 54.608 54.840 -0.442 0.000 0.890 183 L CB -0.274 41.711 42.059 -0.123 0.000 1.103 183 L HN 0.300 nan 8.230 nan 0.000 0.468 184 I N -0.923 119.507 120.570 -0.233 0.000 2.353 184 I HA -0.243 3.926 4.170 -0.001 0.000 0.248 184 I C 0.609 176.768 176.117 0.070 0.000 1.119 184 I CA 0.691 61.961 61.300 -0.050 0.000 1.417 184 I CB -0.067 37.911 38.000 -0.036 0.000 1.078 184 I HN 0.167 nan 8.210 nan 0.000 0.421 185 Y N 1.015 121.333 120.300 0.030 0.000 3.491 185 Y HA -0.233 4.316 4.550 -0.001 0.000 0.215 185 Y C 1.412 177.333 175.900 0.035 0.000 1.219 185 Y CA 0.589 58.705 58.100 0.027 0.000 1.485 185 Y CB -2.368 36.103 38.460 0.019 0.000 1.450 185 Y HN 0.432 nan 8.280 nan 0.000 0.603 186 G N -1.005 107.885 108.800 0.149 0.000 2.258 186 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.274 186 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.274 186 G C 0.831 175.814 174.900 0.138 0.000 1.021 186 G CA 0.479 45.654 45.100 0.124 0.000 0.798 186 G HN 1.306 nan 8.290 nan 0.000 0.507 187 G N -0.864 108.037 108.800 0.168 0.000 2.527 187 G HA2 0.738 4.697 3.960 -0.001 0.000 0.248 187 G HA3 0.738 4.697 3.960 -0.001 0.000 0.248 187 G C 0.316 175.352 174.900 0.226 0.000 1.231 187 G CA 0.566 45.767 45.100 0.168 0.000 0.838 187 G HN 1.520 nan 8.290 nan 0.000 0.570 191 E N 3.668 123.622 120.200 -0.410 0.000 2.070 191 E HA 0.507 4.856 4.350 -0.001 0.000 0.282 191 E C -0.077 176.136 176.600 -0.644 0.000 1.104 191 E CA 0.545 56.725 56.400 -0.366 0.000 0.876 191 E CB -0.006 29.585 29.700 -0.180 0.000 1.055 191 E HN 0.801 nan 8.360 nan 0.000 0.401 192 G N 3.516 112.098 108.800 -0.363 0.000 2.510 192 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.277 192 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.277 192 G C -0.078 174.793 174.900 -0.049 0.000 1.223 192 G CA -0.495 44.489 45.100 -0.192 0.000 0.887 192 G HN 0.405 nan 8.290 nan 0.000 0.485 193 K N -0.552 119.858 120.400 0.017 0.000 2.057 193 K HA -0.051 4.268 4.320 -0.001 0.000 0.207 193 K C 2.583 179.189 176.600 0.010 0.000 1.049 193 K CA 1.459 57.755 56.287 0.014 0.000 0.931 193 K CB -0.040 32.476 32.500 0.028 0.000 0.714 193 K HN 0.244 nan 8.250 nan 0.000 0.440 194 R N 1.036 121.554 120.500 0.030 0.000 2.075 194 R HA -0.089 4.250 4.340 -0.001 0.000 0.232 194 R C 2.264 178.565 176.300 0.002 0.000 1.126 194 R CA 2.016 58.126 56.100 0.017 0.000 0.963 194 R CB -0.398 29.922 30.300 0.034 0.000 0.858 194 R HN 0.255 nan 8.270 nan 0.000 0.435 195 S N 0.006 115.707 115.700 0.001 0.000 2.382 195 S HA -0.144 4.325 4.470 -0.001 0.000 0.228 195 S C 1.813 176.401 174.600 -0.020 0.000 1.027 195 S CA 1.121 59.315 58.200 -0.011 0.000 0.991 195 S CB -0.249 62.939 63.200 -0.020 0.000 0.823 195 S HN 0.133 nan 8.310 nan 0.000 0.469 196 K N 1.639 122.025 120.400 -0.025 0.000 2.009 196 K HA -0.023 4.296 4.320 -0.001 0.000 0.210 196 K C 2.288 178.876 176.600 -0.020 0.000 1.049 196 K CA 1.932 58.204 56.287 -0.025 0.000 0.929 196 K CB -0.579 31.906 32.500 -0.025 0.000 0.714 196 K HN 0.617 nan 8.250 nan 0.000 0.440 197 E N 0.008 120.197 120.200 -0.017 0.000 2.130 197 E HA -0.185 4.164 4.350 -0.001 0.000 0.196 197 E C 1.692 178.279 176.600 -0.022 0.000 0.998 197 E CA 1.182 57.572 56.400 -0.018 0.000 0.806 197 E CB -0.128 29.561 29.700 -0.017 0.000 0.738 197 E HN 0.226 nan 8.360 nan 0.000 0.459 198 L N -0.771 120.438 121.223 -0.023 0.000 2.567 198 L HA 0.167 4.506 4.340 -0.001 0.000 0.225 198 L C 1.352 178.208 176.870 -0.023 0.000 1.119 198 L CA 0.271 55.095 54.840 -0.026 0.000 0.871 198 L CB 0.133 42.173 42.059 -0.031 0.000 1.036 198 L HN 0.283 nan 8.230 nan 0.000 0.459 199 G N 1.376 110.163 108.800 -0.021 0.000 2.160 199 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.251 199 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.251 199 G C 0.087 174.977 174.900 -0.017 0.000 1.008 199 G CA 0.048 45.136 45.100 -0.020 0.000 0.724 199 G HN 0.313 nan 8.290 nan 0.000 0.514 200 I N 1.248 121.809 120.570 -0.015 0.000 2.359 200 I HA 0.360 4.529 4.170 -0.001 0.000 0.294 200 I C -1.852 174.264 176.117 -0.001 0.000 0.987 200 I CA -2.643 58.651 61.300 -0.010 0.000 1.225 200 I CB 1.700 39.694 38.000 -0.010 0.000 1.366 200 I HN -0.148 nan 8.210 nan 0.000 0.466 201 P HA 0.179 nan 4.420 nan 0.000 0.268 201 P C -0.189 177.136 177.300 0.041 0.000 1.205 201 P CA -0.175 62.937 63.100 0.020 0.000 0.771 201 P CB 0.678 32.400 31.700 0.037 0.000 0.858 202 G N 1.464 110.285 108.800 0.034 0.000 2.537 202 G HA2 0.703 4.662 3.960 -0.001 0.000 0.308 202 G HA3 0.703 4.662 3.960 -0.001 0.000 0.308 202 G C -1.153 173.797 174.900 0.083 0.000 1.237 202 G CA -0.862 44.263 45.100 0.041 0.000 0.968 202 G HN 0.396 nan 8.290 nan 0.000 0.481 203 I N 2.284 122.915 120.570 0.101 0.000 2.339 203 I HA 0.299 4.468 4.170 -0.001 0.000 0.290 203 I C -2.002 174.179 176.117 0.106 0.000 0.994 203 I CA -2.137 59.243 61.300 0.134 0.000 1.191 203 I CB 2.389 40.475 38.000 0.142 0.000 1.343 203 I HN 0.229 nan 8.210 nan 0.000 0.458 204 P HA 0.155 nan 4.420 nan 0.000 0.274 204 P C -0.149 177.226 177.300 0.125 0.000 1.231 204 P CA -0.219 62.938 63.100 0.096 0.000 0.790 204 P CB 0.941 32.716 31.700 0.125 0.000 0.951 205 N N 1.281 120.065 118.700 0.140 0.000 2.091 205 N HA -0.192 4.547 4.740 -0.001 0.000 0.193 205 N C 1.645 177.213 175.510 0.096 0.000 1.021 205 N CA 1.530 54.660 53.050 0.134 0.000 0.862 205 N CB -1.065 37.499 38.487 0.130 0.000 1.018 205 N HN 0.560 nan 8.380 nan 0.000 0.429 206 I N -1.974 118.649 120.570 0.089 0.000 2.530 206 I HA -0.234 3.935 4.170 -0.001 0.000 0.257 206 I C 2.419 178.574 176.117 0.063 0.000 1.179 206 I CA 0.845 62.188 61.300 0.073 0.000 1.440 206 I CB -0.924 37.120 38.000 0.073 0.000 1.087 206 I HN 0.132 nan 8.210 nan 0.000 0.440 207 C N 1.420 120.761 119.300 0.068 0.000 2.413 207 C HA -0.204 4.255 4.460 -0.001 0.000 0.277 207 C C 2.826 177.847 174.990 0.052 0.000 1.265 207 C CA 2.009 61.054 59.018 0.045 0.000 1.752 207 C CB -0.959 26.810 27.740 0.049 0.000 1.998 207 C HN 0.745 nan 8.230 nan 0.000 0.489 208 E N 0.165 120.405 120.200 0.067 0.000 2.045 208 E HA -0.108 4.241 4.350 -0.001 0.000 0.190 208 E C 2.280 178.923 176.600 0.071 0.000 0.968 208 E CA 1.224 57.670 56.400 0.077 0.000 0.813 208 E CB -0.165 29.575 29.700 0.065 0.000 0.780 208 E HN 0.749 nan 8.360 nan 0.000 0.455 209 S N 0.948 116.684 115.700 0.061 0.000 2.383 209 S HA -0.176 4.293 4.470 -0.001 0.000 0.229 209 S C 2.273 176.905 174.600 0.053 0.000 1.030 209 S CA 1.620 59.854 58.200 0.056 0.000 1.002 209 S CB -1.089 62.141 63.200 0.050 0.000 0.829 209 S HN 0.321 nan 8.310 nan 0.000 0.467 210 V N 0.199 120.140 119.914 0.046 0.000 2.407 210 V HA -0.198 3.921 4.120 -0.001 0.000 0.248 210 V C 2.703 178.817 176.094 0.034 0.000 1.055 210 V CA 2.109 64.430 62.300 0.034 0.000 1.049 210 V CB -1.481 30.357 31.823 0.025 0.000 0.662 210 V HN 0.593 nan 8.190 nan 0.000 0.455 211 Q N 0.092 119.922 119.800 0.049 0.000 2.079 211 Q HA -0.116 4.223 4.340 -0.001 0.000 0.200 211 Q C 2.249 178.295 176.000 0.076 0.000 0.974 211 Q CA 2.344 58.181 55.803 0.057 0.000 0.840 211 Q CB -0.211 28.574 28.738 0.079 0.000 0.898 211 Q HN 0.765 nan 8.270 nan 0.000 0.430 212 I N 0.651 121.289 120.570 0.113 0.000 2.127 212 I HA -0.302 3.868 4.170 -0.001 0.000 0.241 212 I C 2.499 178.668 176.117 0.088 0.000 1.075 212 I CA 1.065 62.462 61.300 0.163 0.000 1.334 212 I CB -0.582 37.502 38.000 0.140 0.000 1.040 212 I HN 0.266 nan 8.210 nan 0.000 0.405 213 A N 0.880 123.731 122.820 0.053 0.000 1.892 213 A HA -0.285 4.034 4.320 -0.001 0.000 0.218 213 A C 2.477 180.056 177.584 -0.008 0.000 1.188 213 A CA 2.130 54.182 52.037 0.025 0.000 0.631 213 A CB -0.766 18.247 19.000 0.022 0.000 0.822 213 A HN 0.394 nan 8.150 nan 0.000 0.447 214 R N -0.505 119.984 120.500 -0.018 0.000 2.070 214 R HA -0.178 4.161 4.340 -0.001 0.000 0.233 214 R C 1.548 177.784 176.300 -0.107 0.000 1.137 214 R CA 1.997 58.066 56.100 -0.051 0.000 0.945 214 R CB -0.485 29.791 30.300 -0.041 0.000 0.845 214 R HN 0.443 nan 8.270 nan 0.000 0.430 215 D N 0.350 120.652 120.400 -0.163 0.000 2.144 215 D HA -0.144 4.495 4.640 -0.001 0.000 0.199 215 D C 1.921 177.934 176.300 -0.479 0.000 0.984 215 D CA 1.611 55.360 54.000 -0.418 0.000 0.834 215 D CB -0.242 40.107 40.800 -0.751 0.000 0.955 215 D HN 0.331 nan 8.370 nan 0.000 0.465 216 V N -0.956 118.816 119.914 -0.237 0.000 2.594 216 V HA -0.154 3.966 4.120 -0.001 0.000 0.253 216 V C 2.279 178.338 176.094 -0.060 0.000 1.069 216 V CA 1.142 63.395 62.300 -0.079 0.000 1.082 216 V CB -0.880 30.984 31.823 0.068 0.000 0.680 216 V HN 0.107 nan 8.190 nan 0.000 0.469 217 L N -0.644 120.534 121.223 -0.075 0.000 2.179 217 L HA 0.061 4.401 4.340 -0.001 0.000 0.208 217 L C 2.578 179.405 176.870 -0.072 0.000 1.096 217 L CA 1.139 55.944 54.840 -0.059 0.000 0.779 217 L CB -0.350 41.670 42.059 -0.064 0.000 0.922 217 L HN 0.287 nan 8.230 nan 0.000 0.443 218 L N -0.604 120.558 121.223 -0.101 0.000 2.156 218 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 218 L C 2.820 179.709 176.870 0.031 0.000 1.095 218 L CA 0.920 55.733 54.840 -0.046 0.000 0.770 218 L CB -0.733 41.301 42.059 -0.042 0.000 0.914 218 L HN 0.217 nan 8.230 nan 0.000 0.439 219 A N 0.101 122.891 122.820 -0.051 0.000 1.873 219 A HA -0.235 4.085 4.320 -0.001 0.000 0.215 219 A C 2.273 179.897 177.584 0.067 0.000 1.186 219 A CA 1.618 53.661 52.037 0.011 0.000 0.616 219 A CB -0.496 18.511 19.000 0.012 0.000 0.823 219 A HN 0.446 nan 8.150 nan 0.000 0.442 220 E N 0.071 120.300 120.200 0.050 0.000 2.049 220 E HA -0.213 4.136 4.350 -0.001 0.000 0.198 220 E C 2.078 178.716 176.600 0.064 0.000 1.007 220 E CA 1.432 57.866 56.400 0.057 0.000 0.809 220 E CB -0.298 29.422 29.700 0.034 0.000 0.749 220 E HN 0.512 nan 8.360 nan 0.000 0.450 221 A N 0.653 123.514 122.820 0.069 0.000 1.969 221 A HA -0.011 4.309 4.320 -0.001 0.000 0.218 221 A C 2.248 179.952 177.584 0.200 0.000 1.169 221 A CA 1.646 53.752 52.037 0.115 0.000 0.635 221 A CB -0.455 18.584 19.000 0.065 0.000 0.810 221 A HN 0.421 nan 8.150 nan 0.000 0.445 222 A N -1.769 121.167 122.820 0.193 0.000 2.081 222 A HA 0.414 4.733 4.320 -0.001 0.000 0.214 222 A C 1.770 179.379 177.584 0.041 0.000 1.158 222 A CA 1.197 53.285 52.037 0.085 0.000 0.724 222 A CB -0.783 18.235 19.000 0.029 0.000 0.826 222 A HN 1.894 nan 8.150 nan 0.000 0.463 223 G N -1.309 107.533 108.800 0.069 0.000 2.256 223 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.272 223 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.272 223 G C 0.051 175.007 174.900 0.093 0.000 1.076 223 G CA 0.311 45.453 45.100 0.071 0.000 0.882 223 G HN 1.115 nan 8.290 nan 0.000 0.497 224 C N -0.054 119.314 119.300 0.115 0.000 2.454 224 C HA 0.755 5.214 4.460 -0.001 0.000 0.336 224 C C 0.836 175.951 174.990 0.209 0.000 1.189 224 C CA -0.890 58.210 59.018 0.136 0.000 1.877 224 C CB 1.150 28.944 27.740 0.091 0.000 2.348 224 C HN 0.592 nan 8.230 nan 0.000 0.508 225 H N 2.912 122.018 119.070 0.060 0.000 2.742 225 H HA 0.327 4.883 4.556 -0.001 0.000 0.302 225 H C -1.636 173.693 175.328 0.003 0.000 1.069 225 H CA -0.162 55.781 56.048 -0.174 0.000 1.446 225 H CB 0.541 30.104 29.762 -0.332 0.000 1.462 225 H HN 0.755 nan 8.280 nan 0.000 0.499 226 Y N 5.253 125.518 120.300 -0.059 0.000 2.341 226 Y HA 0.224 4.773 4.550 -0.001 0.000 0.338 226 Y C -1.374 174.480 175.900 -0.077 0.000 0.965 226 Y CA -1.004 57.048 58.100 -0.079 0.000 1.108 226 Y CB 0.792 39.260 38.460 0.014 0.000 1.180 226 Y HN 0.748 nan 8.280 nan 0.000 0.458 227 H N 4.629 123.286 119.070 -0.688 0.000 2.539 227 H HA 0.620 5.175 4.556 -0.001 0.000 0.332 227 H C -1.601 173.339 175.328 -0.647 0.000 1.031 227 H CA -0.682 55.044 56.048 -0.537 0.000 1.206 227 H CB 1.248 30.858 29.762 -0.253 0.000 1.446 227 H HN 0.519 nan 8.280 nan 0.000 0.496 228 V N 5.935 125.278 119.914 -0.951 0.000 2.385 228 V HA 0.120 4.239 4.120 -0.001 0.000 0.269 228 V C 0.358 176.097 176.094 -0.591 0.000 1.043 228 V CA -0.626 61.283 62.300 -0.652 0.000 0.906 228 V CB 0.257 31.844 31.823 -0.394 0.000 0.995 228 V HN 0.903 nan 8.190 nan 0.000 0.467 229 C N 4.770 123.847 119.300 -0.371 0.000 2.656 229 C HA 0.212 4.671 4.460 -0.001 0.000 0.391 229 C C 0.900 175.649 174.990 -0.401 0.000 1.300 229 C CA -0.575 58.193 59.018 -0.417 0.000 2.302 229 C CB -0.548 26.785 27.740 -0.679 0.000 2.655 229 C HN 1.154 nan 8.230 nan 0.000 0.656 230 H N -0.808 118.186 119.070 -0.126 0.000 1.637 230 H HA -0.062 4.494 4.556 -0.001 0.000 0.314 230 H C -0.409 174.739 175.328 -0.299 0.000 0.766 230 H CA 0.022 55.931 56.048 -0.233 0.000 1.056 230 H CB -1.962 27.630 29.762 -0.284 0.000 1.475 230 H HN 0.329 nan 8.280 nan 0.000 0.246 231 V N 2.130 121.979 119.914 -0.109 0.000 2.655 231 V HA 0.150 4.269 4.120 -0.001 0.000 0.300 231 V C 1.384 177.330 176.094 -0.247 0.000 1.044 231 V CA 0.803 63.025 62.300 -0.130 0.000 1.095 231 V CB 1.345 33.108 31.823 -0.101 0.000 0.952 231 V HN 0.999 nan 8.190 nan 0.000 0.485 232 S N 0.864 116.436 115.700 -0.215 0.000 2.679 232 S HA 0.144 4.613 4.470 -0.001 0.000 0.258 232 S C 0.544 175.091 174.600 -0.090 0.000 1.068 232 S CA 0.297 58.349 58.200 -0.247 0.000 1.115 232 S CB 0.570 63.577 63.200 -0.321 0.000 1.078 232 S HN 0.911 nan 8.310 nan 0.000 0.603 233 T N 0.470 114.995 114.554 -0.048 0.000 2.912 233 T HA 0.502 4.851 4.350 -0.001 0.000 0.288 233 T C 0.811 175.512 174.700 0.002 0.000 1.030 233 T CA -0.596 61.500 62.100 -0.007 0.000 1.020 233 T CB 2.023 70.908 68.868 0.027 0.000 1.056 233 T HN 0.228 nan 8.240 nan 0.000 0.480 234 K N 1.232 121.641 120.400 0.015 0.000 2.097 234 K HA -0.132 4.188 4.320 -0.001 0.000 0.206 234 K C 1.332 177.946 176.600 0.024 0.000 1.049 234 K CA 1.489 57.788 56.287 0.021 0.000 0.933 234 K CB -0.241 32.276 32.500 0.028 0.000 0.717 234 K HN 0.599 nan 8.250 nan 0.000 0.442 235 E N 1.571 121.790 120.200 0.031 0.000 2.072 235 E HA -0.067 4.282 4.350 -0.001 0.000 0.191 235 E C 2.153 178.771 176.600 0.029 0.000 0.985 235 E CA 1.397 57.817 56.400 0.032 0.000 0.801 235 E CB -0.182 29.541 29.700 0.039 0.000 0.750 235 E HN 0.250 nan 8.360 nan 0.000 0.452 236 S N 0.071 115.786 115.700 0.026 0.000 2.374 236 S HA -0.178 4.291 4.470 -0.001 0.000 0.227 236 S C 2.089 176.698 174.600 0.015 0.000 1.037 236 S CA 1.315 59.529 58.200 0.022 0.000 1.024 236 S CB -0.348 62.858 63.200 0.009 0.000 0.861 236 S HN 0.076 nan 8.310 nan 0.000 0.456 237 V N 1.628 121.546 119.914 0.007 0.000 2.358 237 V HA -0.158 3.961 4.120 -0.001 0.000 0.246 237 V C 2.448 178.550 176.094 0.014 0.000 1.047 237 V CA 1.849 64.152 62.300 0.004 0.000 1.035 237 V CB -0.661 31.164 31.823 0.002 0.000 0.658 237 V HN 0.389 nan 8.190 nan 0.000 0.452 238 R N 0.070 120.582 120.500 0.020 0.000 2.083 238 R HA -0.152 4.187 4.340 -0.001 0.000 0.237 238 R C 2.239 178.555 176.300 0.026 0.000 1.137 238 R CA 1.885 57.999 56.100 0.023 0.000 0.951 238 R CB -0.374 29.940 30.300 0.024 0.000 0.851 238 R HN 0.388 nan 8.270 nan 0.000 0.434 239 V N 1.135 121.068 119.914 0.031 0.000 2.407 239 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 239 V C 2.275 178.396 176.094 0.045 0.000 1.055 239 V CA 1.844 64.166 62.300 0.038 0.000 1.049 239 V CB -0.331 31.519 31.823 0.045 0.000 0.662 239 V HN 0.347 nan 8.190 nan 0.000 0.455 240 I N -0.529 120.066 120.570 0.042 0.000 2.353 240 I HA -0.178 3.992 4.170 -0.001 0.000 0.248 240 I C 2.693 178.833 176.117 0.039 0.000 1.119 240 I CA 1.362 62.689 61.300 0.045 0.000 1.417 240 I CB -0.405 37.608 38.000 0.023 0.000 1.078 240 I HN 0.188 nan 8.210 nan 0.000 0.421 241 R N 1.120 121.637 120.500 0.029 0.000 2.073 241 R HA -0.200 4.140 4.340 -0.001 0.000 0.234 241 R C 1.833 178.151 176.300 0.029 0.000 1.134 241 R CA 2.022 58.138 56.100 0.026 0.000 0.952 241 R CB -0.172 30.140 30.300 0.020 0.000 0.850 241 R HN 0.269 nan 8.270 nan 0.000 0.433 242 D N 0.223 120.640 120.400 0.029 0.000 2.144 242 D HA -0.131 4.508 4.640 -0.001 0.000 0.199 242 D C 1.707 178.027 176.300 0.034 0.000 0.984 242 D CA 1.480 55.496 54.000 0.028 0.000 0.834 242 D CB -0.220 40.596 40.800 0.026 0.000 0.955 242 D HN 0.412 nan 8.370 nan 0.000 0.465 243 A N 1.109 123.956 122.820 0.044 0.000 1.898 243 A HA -0.184 4.135 4.320 -0.001 0.000 0.216 243 A C 2.076 179.696 177.584 0.060 0.000 1.181 243 A CA 1.298 53.369 52.037 0.056 0.000 0.620 243 A CB -0.305 18.742 19.000 0.078 0.000 0.819 243 A HN 0.124 nan 8.150 nan 0.000 0.442 244 K N -0.818 119.616 120.400 0.057 0.000 2.057 244 K HA -0.121 4.198 4.320 -0.001 0.000 0.207 244 K C 2.332 178.955 176.600 0.037 0.000 1.049 244 K CA 1.298 57.617 56.287 0.053 0.000 0.931 244 K CB -0.177 32.351 32.500 0.047 0.000 0.714 244 K HN 0.411 nan 8.250 nan 0.000 0.440 245 R N 0.769 121.287 120.500 0.030 0.000 2.120 245 R HA -0.091 4.249 4.340 -0.001 0.000 0.234 245 R C 1.816 178.128 176.300 0.021 0.000 1.123 245 R CA 1.266 57.379 56.100 0.022 0.000 0.975 245 R CB -0.093 30.218 30.300 0.019 0.000 0.866 245 R HN 0.156 nan 8.270 nan 0.000 0.446 246 A N -0.381 122.455 122.820 0.027 0.000 2.235 246 A HA 0.174 4.493 4.320 -0.001 0.000 0.208 246 A C 1.205 178.805 177.584 0.027 0.000 1.172 246 A CA 0.778 52.830 52.037 0.025 0.000 0.786 246 A CB -0.126 18.890 19.000 0.026 0.000 0.804 246 A HN 0.534 nan 8.150 nan 0.000 0.479 247 G N -0.806 108.013 108.800 0.031 0.000 2.137 247 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.237 247 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.237 247 G C 0.007 174.937 174.900 0.051 0.000 1.002 247 G CA 0.241 45.358 45.100 0.029 0.000 0.702 247 G HN 0.470 nan 8.290 nan 0.000 0.515 248 I N 0.236 120.850 120.570 0.075 0.000 2.428 248 I HA 0.204 4.373 4.170 -0.001 0.000 0.289 248 I C 1.082 177.307 176.117 0.180 0.000 1.019 248 I CA -0.737 60.631 61.300 0.113 0.000 1.351 248 I CB 1.070 39.132 38.000 0.103 0.000 1.412 248 I HN 0.229 nan 8.210 nan 0.000 0.513 249 H N 6.478 125.595 119.070 0.080 0.000 3.045 249 H HA 0.310 4.866 4.556 -0.001 0.000 0.254 249 H C -1.015 174.430 175.328 0.194 0.000 1.747 249 H CA -0.442 55.654 56.048 0.080 0.000 1.444 249 H CB 0.504 30.291 29.762 0.041 0.000 1.778 249 H HN 0.374 nan 8.280 nan 0.000 0.544 250 V N 4.880 124.926 119.914 0.219 0.000 2.513 250 V HA 0.458 4.577 4.120 -0.001 0.000 0.299 250 V C -0.199 175.964 176.094 0.114 0.000 1.035 250 V CA -0.121 62.288 62.300 0.182 0.000 0.889 250 V CB 1.922 33.870 31.823 0.209 0.000 0.988 250 V HN 0.786 nan 8.190 nan 0.000 0.440 251 T N 3.523 118.124 114.554 0.079 0.000 2.907 251 T HA 0.967 5.317 4.350 -0.001 0.000 0.290 251 T C -0.419 174.233 174.700 -0.080 0.000 1.066 251 T CA -0.344 61.816 62.100 0.101 0.000 1.012 251 T CB 1.930 70.937 68.868 0.232 0.000 1.184 251 T HN 1.848 nan 8.240 nan 0.000 0.522 252 A N 0.779 123.557 122.820 -0.070 0.000 2.604 252 A HA 0.766 5.085 4.320 -0.001 0.000 0.295 252 A C -0.871 176.675 177.584 -0.064 0.000 1.067 252 A CA -0.964 50.892 52.037 -0.302 0.000 0.683 252 A CB 1.507 20.398 19.000 -0.183 0.000 1.281 252 A HN 1.164 nan 8.150 nan 0.000 0.407 253 E N 0.231 120.362 120.200 -0.115 0.000 2.339 253 E HA 0.812 5.161 4.350 -0.001 0.000 0.262 253 E C -1.617 174.973 176.600 -0.018 0.000 0.934 253 E CA -0.963 55.480 56.400 0.071 0.000 0.802 253 E CB 2.193 32.048 29.700 0.258 0.000 1.275 253 E HN 0.957 nan 8.360 nan 0.000 0.427 254 V N 0.670 120.584 119.914 -0.001 0.000 3.007 254 V HA 0.483 4.602 4.120 -0.001 0.000 0.311 254 V C -0.601 175.491 176.094 -0.003 0.000 1.120 254 V CA 0.009 62.288 62.300 -0.034 0.000 0.980 254 V CB 2.308 34.098 31.823 -0.055 0.000 1.033 254 V HN 1.012 nan 8.190 nan 0.000 0.429 255 T N 2.851 117.390 114.554 -0.024 0.000 2.902 255 T HA 0.550 4.899 4.350 -0.001 0.000 0.280 255 T C -2.116 172.549 174.700 -0.058 0.000 0.992 255 T CA -1.554 60.508 62.100 -0.064 0.000 1.015 255 T CB 1.553 70.241 68.868 -0.300 0.000 1.044 255 T HN 0.500 nan 8.240 nan 0.000 0.520 256 P HA -0.043 nan 4.420 nan 0.000 0.217 256 P C 1.154 178.501 177.300 0.079 0.000 1.151 256 P CA 1.296 64.430 63.100 0.057 0.000 0.828 256 P CB -0.275 31.455 31.700 0.049 0.000 0.788 257 H N -2.982 116.154 119.070 0.108 0.000 2.423 257 H HA -0.037 4.519 4.556 -0.001 0.000 0.297 257 H C 1.727 177.037 175.328 -0.031 0.000 1.075 257 H CA 1.035 57.157 56.048 0.125 0.000 1.342 257 H CB -1.275 28.510 29.762 0.038 0.000 1.395 257 H HN 0.268 nan 8.280 nan 0.000 0.530 258 H N 0.317 119.279 119.070 -0.180 0.000 2.502 258 H HA 0.065 4.620 4.556 -0.001 0.000 0.283 258 H C 1.981 177.310 175.328 0.002 0.000 1.015 258 H CA 0.945 56.943 56.048 -0.084 0.000 1.298 258 H CB 0.425 30.095 29.762 -0.154 0.000 1.411 258 H HN 0.388 nan 8.280 nan 0.000 0.556 259 L N 0.170 121.471 121.223 0.131 0.000 2.240 259 L HA -0.046 4.293 4.340 -0.001 0.000 0.211 259 L C 2.055 179.040 176.870 0.192 0.000 1.106 259 L CA 0.530 55.483 54.840 0.189 0.000 0.793 259 L CB 0.050 42.237 42.059 0.214 0.000 0.927 259 L HN 0.149 nan 8.230 nan 0.000 0.446 260 L N -1.342 119.943 121.223 0.103 0.000 2.388 260 L HA 0.183 4.522 4.340 -0.001 0.000 0.209 260 L C 0.487 177.371 176.870 0.023 0.000 1.061 260 L CA 0.142 54.966 54.840 -0.026 0.000 0.834 260 L CB 0.314 42.355 42.059 -0.030 0.000 1.029 260 L HN 0.065 nan 8.230 nan 0.000 0.473 261 L N -0.975 120.299 121.223 0.086 0.000 2.303 261 L HA 0.580 4.920 4.340 -0.001 0.000 0.266 261 L C -0.021 176.879 176.870 0.049 0.000 1.011 261 L CA -0.542 54.341 54.840 0.071 0.000 0.818 261 L CB 1.904 44.007 42.059 0.073 0.000 1.326 261 L HN 0.020 nan 8.230 nan 0.000 0.435 262 T N -4.146 110.434 114.554 0.043 0.000 2.742 262 T HA 0.244 4.593 4.350 -0.001 0.000 0.282 262 T C 0.640 175.358 174.700 0.031 0.000 1.025 262 T CA -0.434 61.682 62.100 0.027 0.000 1.020 262 T CB 1.409 70.289 68.868 0.019 0.000 1.317 262 T HN 0.769 nan 8.240 nan 0.000 0.538 263 E N 0.346 120.563 120.200 0.028 0.000 2.209 263 E HA -0.197 4.152 4.350 -0.001 0.000 0.196 263 E C 0.885 177.495 176.600 0.018 0.000 0.993 263 E CA 1.523 57.954 56.400 0.053 0.000 0.819 263 E CB -0.477 29.295 29.700 0.121 0.000 0.745 263 E HN 0.631 nan 8.360 nan 0.000 0.477 264 D N 1.343 121.752 120.400 0.015 0.000 2.310 264 D HA -0.107 4.533 4.640 -0.001 0.000 0.212 264 D C 0.967 177.250 176.300 -0.028 0.000 0.965 264 D CA 0.783 54.781 54.000 -0.003 0.000 0.879 264 D CB -0.083 40.722 40.800 0.009 0.000 0.921 264 D HN 0.316 nan 8.370 nan 0.000 0.510 265 D N 0.564 120.951 120.400 -0.022 0.000 2.348 265 D HA 0.057 4.696 4.640 -0.001 0.000 0.211 265 D C 0.880 177.056 176.300 -0.206 0.000 0.998 265 D CA 0.051 54.031 54.000 -0.034 0.000 0.873 265 D CB 0.913 41.751 40.800 0.064 0.000 0.925 265 D HN 0.266 nan 8.370 nan 0.000 0.524 266 I N 3.592 124.009 120.570 -0.255 0.000 2.436 266 I HA 0.007 4.176 4.170 -0.001 0.000 0.289 266 I C -1.129 174.737 176.117 -0.418 0.000 1.083 266 I CA -1.159 59.826 61.300 -0.524 0.000 1.372 266 I CB 1.176 39.017 38.000 -0.265 0.000 1.408 266 I HN -0.206 nan 8.210 nan 0.000 0.516 267 P HA 0.110 nan 4.420 nan 0.000 0.236 267 P C 0.570 177.756 177.300 -0.191 0.000 1.177 267 P CA 0.621 63.552 63.100 -0.281 0.000 0.773 267 P CB 0.725 32.276 31.700 -0.250 0.000 0.878 268 G N -0.096 108.582 108.800 -0.204 0.000 2.336 268 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.286 268 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.286 268 G C -1.624 173.215 174.900 -0.102 0.000 1.269 268 G CA -0.655 44.374 45.100 -0.119 0.000 0.873 268 G HN 0.006 nan 8.290 nan 0.000 0.494 269 N N 1.530 120.192 118.700 -0.064 0.000 2.434 269 N HA 0.182 4.922 4.740 -0.001 0.000 0.273 269 N C -0.716 174.773 175.510 -0.034 0.000 1.210 269 N CA 0.088 53.110 53.050 -0.047 0.000 0.992 269 N CB -0.118 38.345 38.487 -0.039 0.000 1.355 269 N HN 0.528 nan 8.380 nan 0.000 0.495 270 N N 2.108 120.797 118.700 -0.018 0.000 2.571 270 N HA 0.253 4.992 4.740 -0.001 0.000 0.286 270 N C 0.056 175.613 175.510 0.078 0.000 1.138 270 N CA -0.463 52.610 53.050 0.037 0.000 0.859 270 N CB 1.399 39.930 38.487 0.073 0.000 1.414 270 N HN 0.318 nan 8.380 nan 0.000 0.529 271 A N 3.799 126.625 122.820 0.011 0.000 2.178 271 A HA -0.055 4.264 4.320 -0.001 0.000 0.218 271 A C 1.718 179.280 177.584 -0.037 0.000 1.157 271 A CA 0.681 52.694 52.037 -0.040 0.000 0.689 271 A CB -0.383 18.561 19.000 -0.093 0.000 0.787 271 A HN 0.682 nan 8.150 nan 0.000 0.465 272 I N -1.618 118.951 120.570 -0.002 0.000 2.756 272 I HA -0.173 3.997 4.170 -0.001 0.000 0.262 272 I C 1.186 177.119 176.117 -0.307 0.000 1.225 272 I CA 1.213 62.433 61.300 -0.133 0.000 1.472 272 I CB -1.294 36.624 38.000 -0.137 0.000 1.094 272 I HN 0.477 nan 8.210 nan 0.000 0.454 273 Y N 0.369 120.600 120.300 -0.115 0.000 2.485 273 Y HA 0.205 4.754 4.550 -0.001 0.000 0.260 273 Y C 1.464 177.316 175.900 -0.080 0.000 1.173 273 Y CA -0.186 57.843 58.100 -0.119 0.000 1.252 273 Y CB 0.243 38.645 38.460 -0.097 0.000 1.123 273 Y HN 0.019 nan 8.280 nan 0.000 0.524 277 P HA 0.365 nan 4.420 nan 0.000 0.272 277 P C -2.644 174.754 177.300 0.163 0.000 1.230 277 P CA -0.732 62.295 63.100 -0.121 0.000 0.788 277 P CB 0.121 31.690 31.700 -0.218 0.000 0.949 278 P HA 0.191 nan 4.420 nan 0.000 0.275 278 P C -0.273 177.197 177.300 0.282 0.000 1.266 278 P CA -0.296 62.956 63.100 0.252 0.000 0.793 278 P CB 0.675 32.524 31.700 0.247 0.000 1.074 279 L N 1.086 122.408 121.223 0.165 0.000 2.369 279 L HA 0.229 4.568 4.340 -0.001 0.000 0.279 279 L C 1.612 178.499 176.870 0.028 0.000 1.108 279 L CA -0.048 54.846 54.840 0.091 0.000 0.852 279 L CB -0.076 42.011 42.059 0.046 0.000 1.169 279 L HN 0.347 nan 8.230 nan 0.000 0.452 280 R N 1.504 121.955 120.500 -0.083 0.000 2.583 280 R HA 0.425 4.764 4.340 -0.001 0.000 0.212 280 R C 0.419 176.464 176.300 -0.424 0.000 1.350 280 R CA -0.535 55.239 56.100 -0.543 0.000 0.985 280 R CB 0.470 30.450 30.300 -0.534 0.000 2.068 280 R HN 0.706 nan 8.270 nan 0.000 0.516 281 S N -0.760 114.671 115.700 -0.449 0.000 2.655 281 S HA 0.054 4.523 4.470 -0.001 0.000 0.265 281 S C 1.060 175.635 174.600 -0.042 0.000 1.240 281 S CA -0.495 57.634 58.200 -0.120 0.000 0.986 281 S CB 1.358 64.564 63.200 0.011 0.000 0.985 281 S HN 0.447 nan 8.310 nan 0.000 0.562 282 T N 1.427 115.985 114.554 0.007 0.000 2.759 282 T HA -0.085 4.264 4.350 -0.001 0.000 0.269 282 T C 1.506 176.223 174.700 0.028 0.000 1.042 282 T CA 2.114 64.229 62.100 0.024 0.000 1.140 282 T CB -0.600 68.288 68.868 0.033 0.000 0.864 282 T HN 0.736 nan 8.240 nan 0.000 0.455 283 E N 1.092 121.308 120.200 0.027 0.000 2.110 283 E HA -0.093 4.256 4.350 -0.001 0.000 0.193 283 E C 2.160 178.775 176.600 0.024 0.000 0.988 283 E CA 0.983 57.402 56.400 0.031 0.000 0.804 283 E CB -0.176 29.547 29.700 0.038 0.000 0.745 283 E HN 0.477 nan 8.360 nan 0.000 0.458 284 D N 0.082 120.484 120.400 0.003 0.000 2.084 284 D HA -0.161 4.478 4.640 -0.001 0.000 0.196 284 D C 2.003 178.312 176.300 0.015 0.000 0.985 284 D CA 0.936 54.932 54.000 -0.006 0.000 0.826 284 D CB -0.259 40.507 40.800 -0.057 0.000 0.978 284 D HN 0.081 nan 8.370 nan 0.000 0.456 285 R N 1.280 121.796 120.500 0.026 0.000 2.103 285 R HA -0.184 4.155 4.340 -0.001 0.000 0.242 285 R C 1.959 178.305 176.300 0.076 0.000 1.142 285 R CA 1.569 57.705 56.100 0.061 0.000 0.960 285 R CB -0.042 30.299 30.300 0.069 0.000 0.858 285 R HN 0.221 nan 8.270 nan 0.000 0.439 286 E N -0.205 120.036 120.200 0.068 0.000 2.110 286 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 286 E C 1.954 178.593 176.600 0.065 0.000 0.988 286 E CA 1.171 57.617 56.400 0.077 0.000 0.804 286 E CB -0.113 29.625 29.700 0.065 0.000 0.745 286 E HN 0.521 nan 8.360 nan 0.000 0.458 287 A N 1.142 123.989 122.820 0.046 0.000 1.930 287 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 287 A C 2.186 179.786 177.584 0.028 0.000 1.175 287 A CA 0.834 52.891 52.037 0.034 0.000 0.627 287 A CB -0.507 18.508 19.000 0.025 0.000 0.815 287 A HN 0.109 nan 8.150 nan 0.000 0.443 288 L N -1.062 120.178 121.223 0.028 0.000 2.046 288 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 288 L C 2.550 179.433 176.870 0.021 0.000 1.077 288 L CA 1.114 55.962 54.840 0.014 0.000 0.747 288 L CB -0.575 41.495 42.059 0.019 0.000 0.896 288 L HN 0.439 nan 8.230 nan 0.000 0.432 289 L N 0.231 121.494 121.223 0.067 0.000 2.027 289 L HA -0.217 4.123 4.340 -0.001 0.000 0.206 289 L C 2.511 179.421 176.870 0.065 0.000 1.074 289 L CA 1.827 56.728 54.840 0.101 0.000 0.745 289 L CB -0.606 41.568 42.059 0.191 0.000 0.898 289 L HN 0.271 nan 8.230 nan 0.000 0.433 290 E N -1.015 119.222 120.200 0.062 0.000 2.118 290 E HA -0.207 4.142 4.350 -0.001 0.000 0.195 290 E C 2.026 178.633 176.600 0.013 0.000 0.992 290 E CA 1.191 57.617 56.400 0.043 0.000 0.804 290 E CB -0.423 29.303 29.700 0.043 0.000 0.741 290 E HN 0.628 nan 8.360 nan 0.000 0.458 291 G N 0.926 109.726 108.800 0.000 0.000 2.403 291 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.216 291 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.216 291 G C 1.474 176.347 174.900 -0.044 0.000 1.154 291 G CA 0.596 45.687 45.100 -0.015 0.000 0.784 291 G HN 0.282 nan 8.290 nan 0.000 0.538 292 L N -0.000 121.170 121.223 -0.088 0.000 2.056 292 L HA 0.129 4.468 4.340 -0.001 0.000 0.207 292 L C 2.533 179.314 176.870 -0.148 0.000 1.078 292 L CA 1.257 55.981 54.840 -0.192 0.000 0.749 292 L CB -0.409 41.433 42.059 -0.361 0.000 0.901 292 L HN 0.097 nan 8.230 nan 0.000 0.433 293 L N 0.135 121.293 121.223 -0.108 0.000 2.083 293 L HA -0.179 4.161 4.340 -0.001 0.000 0.209 293 L C 1.927 178.783 176.870 -0.024 0.000 1.083 293 L CA 1.945 56.746 54.840 -0.064 0.000 0.752 293 L CB -1.110 40.933 42.059 -0.028 0.000 0.899 293 L HN 0.584 nan 8.230 nan 0.000 0.433 294 D N -1.913 118.479 120.400 -0.013 0.000 2.340 294 D HA 0.133 4.772 4.640 -0.001 0.000 0.220 294 D C 1.584 177.886 176.300 0.002 0.000 1.039 294 D CA 0.754 54.753 54.000 -0.002 0.000 0.866 294 D CB 0.039 40.842 40.800 0.004 0.000 0.913 294 D HN 0.248 nan 8.370 nan 0.000 0.523 295 G N -0.709 108.094 108.800 0.005 0.000 2.175 295 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.244 295 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.244 295 G C 1.235 176.144 174.900 0.015 0.000 0.982 295 G CA 0.580 45.691 45.100 0.018 0.000 0.641 295 G HN 0.349 nan 8.290 nan 0.000 0.527 296 T N 0.626 115.183 114.554 0.005 0.000 2.746 296 T HA 0.114 4.464 4.350 -0.001 0.000 0.267 296 T C 1.361 176.061 174.700 -0.001 0.000 1.039 296 T CA 1.270 63.373 62.100 0.006 0.000 1.142 296 T CB 0.034 68.903 68.868 0.003 0.000 0.866 296 T HN 0.468 nan 8.240 nan 0.000 0.444 297 I N 1.696 122.256 120.570 -0.017 0.000 2.342 297 I HA 0.176 4.345 4.170 -0.001 0.000 0.291 297 I C 0.411 176.529 176.117 0.002 0.000 1.010 297 I CA -0.394 60.891 61.300 -0.026 0.000 1.308 297 I CB 1.736 39.700 38.000 -0.061 0.000 1.400 297 I HN 0.055 nan 8.210 nan 0.000 0.488 298 D N 3.831 124.262 120.400 0.051 0.000 2.183 298 D HA -0.011 4.628 4.640 -0.001 0.000 0.205 298 D C 0.355 176.740 176.300 0.142 0.000 0.962 298 D CA 0.961 55.021 54.000 0.100 0.000 0.849 298 D CB 0.258 41.132 40.800 0.124 0.000 0.978 298 D HN 0.707 nan 8.370 nan 0.000 0.488 299 C N -1.643 117.741 119.300 0.140 0.000 3.293 299 C HA 0.659 5.119 4.460 -0.001 0.000 0.362 299 C C -1.135 173.924 174.990 0.114 0.000 1.539 299 C CA -1.471 57.652 59.018 0.176 0.000 1.201 299 C CB 0.450 28.340 27.740 0.250 0.000 1.770 299 C HN 0.031 nan 8.230 nan 0.000 0.440 300 I N 1.715 122.377 120.570 0.153 0.000 2.441 300 I HA 0.692 4.861 4.170 -0.001 0.000 0.295 300 I C 0.335 176.568 176.117 0.193 0.000 0.994 300 I CA -0.224 61.153 61.300 0.129 0.000 1.144 300 I CB 1.780 39.856 38.000 0.126 0.000 1.314 300 I HN 1.109 nan 8.210 nan 0.000 0.445 301 A N 2.646 125.564 122.820 0.164 0.000 2.515 301 A HA 0.563 4.882 4.320 -0.001 0.000 0.298 301 A C 0.346 177.997 177.584 0.112 0.000 1.059 301 A CA -0.283 51.853 52.037 0.165 0.000 0.698 301 A CB 1.433 20.560 19.000 0.212 0.000 1.289 301 A HN 0.790 nan 8.150 nan 0.000 0.404 302 T N -1.871 112.730 114.554 0.079 0.000 2.978 302 T HA 0.090 4.439 4.350 -0.001 0.000 0.262 302 T C 0.591 175.379 174.700 0.147 0.000 1.063 302 T CA 1.321 63.484 62.100 0.106 0.000 1.140 302 T CB -0.324 68.564 68.868 0.032 0.000 0.886 302 T HN 1.146 nan 8.240 nan 0.000 0.470 303 D N 1.415 121.846 120.400 0.051 0.000 2.723 303 D HA -0.240 4.399 4.640 -0.001 0.000 0.236 303 D C -0.154 176.268 176.300 0.202 0.000 1.138 303 D CA 0.442 54.467 54.000 0.041 0.000 0.676 303 D CB -2.410 38.349 40.800 -0.068 0.000 1.069 303 D HN 0.794 nan 8.370 nan 0.000 0.430 304 H N 0.045 119.155 119.070 0.067 0.000 3.237 304 H HA 0.233 4.788 4.556 -0.001 0.000 0.270 304 H C -0.302 175.064 175.328 0.063 0.000 0.900 304 H CA 1.359 57.404 56.048 -0.005 0.000 1.415 304 H CB 0.040 29.745 29.762 -0.094 0.000 1.484 304 H HN 0.314 nan 8.280 nan 0.000 0.540 305 A N 8.651 131.266 122.820 -0.341 0.000 3.030 305 A HA 0.304 4.623 4.320 -0.001 0.000 0.335 305 A C -2.688 174.578 177.584 -0.530 0.000 1.089 305 A CA -1.506 50.314 52.037 -0.362 0.000 0.807 305 A CB 0.582 19.422 19.000 -0.266 0.000 1.099 305 A HN 0.495 nan 8.150 nan 0.000 0.474 306 P HA 0.303 nan 4.420 nan 0.000 0.276 306 P C -0.782 176.153 177.300 -0.609 0.000 1.230 306 P CA 0.576 63.379 63.100 -0.495 0.000 0.776 306 P CB 0.814 32.299 31.700 -0.358 0.000 0.888 307 H N 0.049 119.008 119.070 -0.185 0.000 2.946 307 H HA 0.512 5.068 4.556 -0.001 0.000 0.365 307 H C -0.098 175.161 175.328 -0.114 0.000 1.197 307 H CA -0.771 55.177 56.048 -0.167 0.000 1.131 307 H CB 2.208 31.901 29.762 -0.115 0.000 1.849 307 H HN 0.465 nan 8.280 nan 0.000 0.555 308 A N 0.816 123.677 122.820 0.067 0.000 2.327 308 A HA 0.148 4.467 4.320 -0.001 0.000 0.255 308 A C 1.649 179.286 177.584 0.087 0.000 1.099 308 A CA -0.045 52.051 52.037 0.100 0.000 0.801 308 A CB 0.438 19.591 19.000 0.256 0.000 1.062 308 A HN 0.872 nan 8.150 nan 0.000 0.496 309 R N -0.644 119.899 120.500 0.072 0.000 2.066 309 R HA -0.121 4.218 4.340 -0.001 0.000 0.232 309 R C 1.026 177.347 176.300 0.034 0.000 1.131 309 R CA 1.952 58.079 56.100 0.044 0.000 0.955 309 R CB -0.179 30.143 30.300 0.037 0.000 0.851 309 R HN 0.854 nan 8.270 nan 0.000 0.432 310 D N 0.389 120.815 120.400 0.044 0.000 2.144 310 D HA -0.178 4.461 4.640 -0.001 0.000 0.200 310 D C 1.702 178.011 176.300 0.016 0.000 0.978 310 D CA 1.583 55.598 54.000 0.025 0.000 0.833 310 D CB -0.132 40.683 40.800 0.025 0.000 0.961 310 D HN 0.592 nan 8.370 nan 0.000 0.470 311 E N 0.637 120.858 120.200 0.036 0.000 2.208 311 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 311 E C 1.423 177.994 176.600 -0.049 0.000 0.988 311 E CA 0.677 57.080 56.400 0.004 0.000 0.828 311 E CB -0.006 29.722 29.700 0.045 0.000 0.763 311 E HN -0.018 nan 8.360 nan 0.000 0.478 312 K N 0.351 120.729 120.400 -0.036 0.000 2.444 312 K HA 0.208 4.527 4.320 -0.001 0.000 0.193 312 K C 1.607 178.179 176.600 -0.046 0.000 1.024 312 K CA 0.667 56.915 56.287 -0.064 0.000 1.077 312 K CB 0.680 33.155 32.500 -0.042 0.000 0.833 312 K HN 0.223 nan 8.250 nan 0.000 0.517 313 A N 0.817 123.620 122.820 -0.029 0.000 2.123 313 A HA -0.022 4.297 4.320 -0.001 0.000 0.214 313 A C 1.016 178.581 177.584 -0.031 0.000 1.152 313 A CA 0.272 52.296 52.037 -0.022 0.000 0.728 313 A CB -0.066 18.928 19.000 -0.011 0.000 0.814 313 A HN 0.289 nan 8.150 nan 0.000 0.464 314 Q N 0.392 120.165 119.800 -0.044 0.000 2.540 314 Q HA 0.180 4.519 4.340 -0.001 0.000 0.256 314 Q C -2.038 173.928 176.000 -0.056 0.000 1.084 314 Q CA -1.434 54.339 55.803 -0.051 0.000 0.956 314 Q CB -0.165 28.534 28.738 -0.064 0.000 1.303 314 Q HN 0.247 nan 8.270 nan 0.000 0.509 318 K N 0.683 121.017 120.400 -0.110 0.000 2.313 318 K HA 0.469 4.788 4.320 -0.001 0.000 0.197 318 K C 0.624 177.137 176.600 -0.145 0.000 1.061 318 K CA 0.685 56.911 56.287 -0.102 0.000 0.980 318 K CB 0.565 33.022 32.500 -0.071 0.000 0.888 318 K HN 0.129 nan 8.250 nan 0.000 0.502 319 A N 3.103 125.812 122.820 -0.185 0.000 2.466 319 A HA 0.263 4.582 4.320 -0.001 0.000 0.238 319 A C -2.213 175.167 177.584 -0.340 0.000 1.074 319 A CA -0.936 50.964 52.037 -0.228 0.000 0.774 319 A CB -0.477 18.397 19.000 -0.211 0.000 1.015 319 A HN 0.011 nan 8.150 nan 0.000 0.498 320 P HA 0.292 nan 4.420 nan 0.000 0.274 320 P C -0.853 176.187 177.300 -0.433 0.000 1.237 320 P CA -0.040 62.799 63.100 -0.434 0.000 0.793 320 P CB 0.327 31.594 31.700 -0.722 0.000 0.977 321 F N 0.494 120.342 119.950 -0.170 0.000 2.399 321 F HA 0.583 5.109 4.527 -0.001 0.000 0.342 321 F C 1.447 177.256 175.800 0.016 0.000 1.106 321 F CA 0.981 58.943 58.000 -0.064 0.000 1.196 321 F CB 0.836 39.836 39.000 -0.000 0.000 1.163 321 F HN 0.605 nan 8.300 nan 0.000 0.547 322 G N 2.693 111.597 108.800 0.174 0.000 2.379 322 G HA2 0.337 4.296 3.960 -0.001 0.000 0.609 322 G HA3 0.337 4.296 3.960 -0.001 0.000 0.609 322 G C -1.705 173.178 174.900 -0.028 0.000 1.484 322 G CA -0.857 44.294 45.100 0.085 0.000 0.921 322 G HN 0.925 nan 8.290 nan 0.000 0.658 323 I N -1.154 119.313 120.570 -0.171 0.000 2.828 323 I HA 0.867 5.036 4.170 -0.001 0.000 0.302 323 I C 0.510 176.462 176.117 -0.276 0.000 1.101 323 I CA -1.658 59.500 61.300 -0.236 0.000 1.031 323 I CB 2.153 39.948 38.000 -0.341 0.000 1.231 323 I HN 0.897 nan 8.210 nan 0.000 0.427 324 V N 1.491 121.238 119.914 -0.279 0.000 2.881 324 V HA 0.826 4.946 4.120 -0.001 0.000 0.303 324 V C 0.694 176.718 176.094 -0.117 0.000 1.070 324 V CA 0.721 62.807 62.300 -0.357 0.000 1.074 324 V CB 0.761 32.378 31.823 -0.345 0.000 1.012 324 V HN 1.181 nan 8.190 nan 0.000 0.482 325 G N 0.797 109.649 108.800 0.086 0.000 3.601 325 G HA2 0.024 3.984 3.960 -0.001 0.000 0.192 325 G HA3 0.024 3.984 3.960 -0.001 0.000 0.192 325 G C 0.975 175.908 174.900 0.056 0.000 1.184 325 G CA 0.593 45.733 45.100 0.066 0.000 0.891 325 G HN 0.688 nan 8.290 nan 0.000 0.706 326 S N 1.088 116.805 115.700 0.029 0.000 2.359 326 S HA -0.116 4.354 4.470 -0.001 0.000 0.224 326 S C 2.022 176.643 174.600 0.035 0.000 1.035 326 S CA 1.711 59.813 58.200 -0.165 0.000 1.018 326 S CB -0.125 62.745 63.200 -0.551 0.000 0.876 326 S HN 0.593 nan 8.310 nan 0.000 0.448 327 E N 0.179 120.309 120.200 -0.117 0.000 2.285 327 E HA -0.058 4.292 4.350 -0.001 0.000 0.194 327 E C 1.935 178.538 176.600 0.004 0.000 0.997 327 E CA 1.409 57.745 56.400 -0.106 0.000 0.845 327 E CB -0.124 29.406 29.700 -0.282 0.000 0.782 327 E HN 0.699 nan 8.360 nan 0.000 0.491 328 T N -2.425 112.124 114.554 -0.008 0.000 2.990 328 T HA 0.377 4.726 4.350 -0.001 0.000 0.250 328 T C 1.975 176.677 174.700 0.003 0.000 1.041 328 T CA 0.291 62.396 62.100 0.009 0.000 1.010 328 T CB 0.380 69.217 68.868 -0.051 0.000 1.003 328 T HN 0.096 nan 8.240 nan 0.000 0.499 329 A N 2.060 124.932 122.820 0.087 0.000 1.863 329 A HA -0.096 4.224 4.320 -0.001 0.000 0.218 329 A C 1.915 179.565 177.584 0.110 0.000 1.233 329 A CA 2.013 54.124 52.037 0.124 0.000 0.655 329 A CB -1.431 17.763 19.000 0.324 0.000 0.839 329 A HN 0.520 nan 8.150 nan 0.000 0.454 330 F N 1.235 121.200 119.950 0.024 0.000 2.084 330 F HA -0.026 4.501 4.527 -0.001 0.000 0.296 330 F C -0.585 175.285 175.800 0.118 0.000 1.111 330 F CA 1.928 59.929 58.000 0.001 0.000 1.224 330 F CB -0.996 37.960 39.000 -0.073 0.000 0.991 330 F HN 0.159 nan 8.300 nan 0.000 0.471 331 P HA -0.206 nan 4.420 nan 0.000 0.215 331 P C 2.057 179.401 177.300 0.073 0.000 1.157 331 P CA 1.860 65.068 63.100 0.180 0.000 0.874 331 P CB -0.123 31.689 31.700 0.185 0.000 0.790 332 L N -1.651 119.558 121.223 -0.023 0.000 1.994 332 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 332 L C 2.527 179.358 176.870 -0.065 0.000 1.071 332 L CA 1.487 56.261 54.840 -0.110 0.000 0.745 332 L CB -0.980 40.847 42.059 -0.387 0.000 0.892 332 L HN -0.049 nan 8.230 nan 0.000 0.431 333 L N -1.815 119.371 121.223 -0.062 0.000 2.056 333 L HA -0.256 4.083 4.340 -0.001 0.000 0.207 333 L C 2.590 179.447 176.870 -0.022 0.000 1.078 333 L CA 1.249 56.109 54.840 0.033 0.000 0.749 333 L CB -0.659 41.444 42.059 0.073 0.000 0.901 333 L HN 0.217 nan 8.230 nan 0.000 0.433 334 Y N 0.969 121.071 120.300 -0.331 0.000 2.114 334 Y HA -0.301 4.249 4.550 -0.001 0.000 0.284 334 Y C 2.666 178.503 175.900 -0.105 0.000 1.143 334 Y CA 2.314 60.223 58.100 -0.318 0.000 1.135 334 Y CB -0.486 37.621 38.460 -0.588 0.000 0.980 334 Y HN 0.057 nan 8.280 nan 0.000 0.499 335 T N -0.198 114.396 114.554 0.065 0.000 2.684 335 T HA -0.263 4.086 4.350 -0.001 0.000 0.267 335 T C 1.826 176.464 174.700 -0.103 0.000 1.036 335 T CA 1.864 64.001 62.100 0.062 0.000 1.148 335 T CB -0.650 68.355 68.868 0.229 0.000 0.863 335 T HN 0.590 nan 8.240 nan 0.000 0.436 336 H N -0.366 118.561 119.070 -0.239 0.000 2.307 336 H HA 0.009 4.565 4.556 -0.001 0.000 0.303 336 H C 1.835 176.793 175.328 -0.616 0.000 1.073 336 H CA 1.404 57.188 56.048 -0.440 0.000 1.338 336 H CB -0.104 29.294 29.762 -0.605 0.000 1.389 336 H HN 0.369 nan 8.280 nan 0.000 0.503 337 F N -0.517 119.128 119.950 -0.509 0.000 2.446 337 F HA 0.000 4.527 4.527 -0.001 0.000 0.292 337 F C 2.448 177.951 175.800 -0.495 0.000 1.096 337 F CA 0.298 57.830 58.000 -0.780 0.000 1.438 337 F CB 0.035 38.122 39.000 -1.521 0.000 1.107 337 F HN -0.030 nan 8.300 nan 0.000 0.546 338 V N -0.619 119.132 119.914 -0.272 0.000 2.490 338 V HA -0.081 4.038 4.120 -0.001 0.000 0.238 338 V C 2.244 178.090 176.094 -0.413 0.000 1.056 338 V CA 1.236 63.355 62.300 -0.300 0.000 1.075 338 V CB -0.331 31.235 31.823 -0.429 0.000 0.746 338 V HN 0.039 nan 8.190 nan 0.000 0.479 339 K N 1.221 121.239 120.400 -0.636 0.000 2.026 339 K HA -0.090 4.230 4.320 -0.001 0.000 0.208 339 K C 1.438 177.869 176.600 -0.281 0.000 1.048 339 K CA 1.765 57.785 56.287 -0.445 0.000 0.929 339 K CB -0.207 32.043 32.500 -0.415 0.000 0.713 339 K HN 0.403 nan 8.250 nan 0.000 0.439 340 N N -0.437 118.087 118.700 -0.294 0.000 2.214 340 N HA 0.194 4.933 4.740 -0.001 0.000 0.214 340 N C -0.024 175.302 175.510 -0.308 0.000 1.132 340 N CA 0.528 53.419 53.050 -0.264 0.000 0.856 340 N CB 1.419 39.754 38.487 -0.254 0.000 1.020 340 N HN 0.277 nan 8.380 nan 0.000 0.509 341 G N -0.373 108.259 108.800 -0.280 0.000 3.021 341 G HA2 0.217 4.176 3.960 -0.001 0.000 0.290 341 G HA3 0.217 4.176 3.960 -0.001 0.000 0.290 341 G C -0.470 174.398 174.900 -0.053 0.000 1.291 341 G CA -0.236 44.737 45.100 -0.211 0.000 0.834 341 G HN -0.170 nan 8.290 nan 0.000 0.564 342 D N -1.025 119.417 120.400 0.070 0.000 2.333 342 D HA 0.121 4.761 4.640 -0.001 0.000 0.208 342 D C 0.112 176.592 176.300 0.300 0.000 0.984 342 D CA -0.073 54.027 54.000 0.168 0.000 0.873 342 D CB 0.134 41.054 40.800 0.200 0.000 0.935 342 D HN 0.196 nan 8.370 nan 0.000 0.521 343 W N 2.249 123.576 121.300 0.046 0.000 2.181 343 W HA 0.169 4.829 4.660 -0.001 0.000 0.335 343 W C 1.181 177.693 176.519 -0.011 0.000 1.310 343 W CA -0.877 56.488 57.345 0.033 0.000 1.226 343 W CB -0.333 29.168 29.460 0.069 0.000 1.155 343 W HN -0.229 nan 8.180 nan 0.000 0.565 344 T N 0.246 114.903 114.554 0.173 0.000 2.874 344 T HA 0.228 4.577 4.350 -0.001 0.000 0.281 344 T C 0.816 175.577 174.700 0.102 0.000 0.994 344 T CA -0.839 61.311 62.100 0.083 0.000 1.015 344 T CB 1.207 70.085 68.868 0.017 0.000 1.028 344 T HN 0.311 nan 8.240 nan 0.000 0.523 345 L N 0.768 122.037 121.223 0.077 0.000 2.046 345 L HA -0.003 4.336 4.340 -0.001 0.000 0.208 345 L C 2.775 179.696 176.870 0.084 0.000 1.077 345 L CA 1.919 56.825 54.840 0.110 0.000 0.747 345 L CB -1.334 40.730 42.059 0.007 0.000 0.896 345 L HN 0.930 nan 8.230 nan 0.000 0.432 346 Q N -0.442 119.369 119.800 0.018 0.000 2.096 346 Q HA -0.293 4.046 4.340 -0.001 0.000 0.204 346 Q C 2.337 178.298 176.000 -0.065 0.000 0.982 346 Q CA 2.347 58.153 55.803 0.005 0.000 0.850 346 Q CB -0.389 28.337 28.738 -0.019 0.000 0.901 346 Q HN 0.704 nan 8.270 nan 0.000 0.422 347 Q N -0.788 118.930 119.800 -0.137 0.000 2.020 347 Q HA -0.194 4.145 4.340 -0.001 0.000 0.202 347 Q C 2.010 177.691 176.000 -0.532 0.000 0.982 347 Q CA 1.669 57.232 55.803 -0.400 0.000 0.838 347 Q CB -0.281 28.242 28.738 -0.359 0.000 0.899 347 Q HN 0.484 nan 8.270 nan 0.000 0.423 348 L N 0.185 121.375 121.223 -0.055 0.000 2.017 348 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 348 L C 2.170 179.159 176.870 0.200 0.000 1.073 348 L CA 1.508 56.488 54.840 0.234 0.000 0.745 348 L CB -0.660 41.652 42.059 0.421 0.000 0.894 348 L HN 0.109 nan 8.230 nan 0.000 0.432 349 V N 0.068 120.123 119.914 0.235 0.000 2.343 349 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 349 V C 2.315 178.504 176.094 0.158 0.000 1.051 349 V CA 1.888 64.370 62.300 0.304 0.000 1.036 349 V CB -0.877 31.209 31.823 0.438 0.000 0.654 349 V HN 0.450 nan 8.190 nan 0.000 0.451 350 D N -0.565 119.837 120.400 0.003 0.000 2.133 350 D HA -0.197 4.442 4.640 -0.001 0.000 0.195 350 D C 2.007 178.306 176.300 -0.001 0.000 0.997 350 D CA 1.478 55.448 54.000 -0.050 0.000 0.840 350 D CB -0.367 40.321 40.800 -0.187 0.000 0.947 350 D HN 0.528 nan 8.370 nan 0.000 0.452 351 Y N 0.067 120.390 120.300 0.038 0.000 2.384 351 Y HA -0.027 4.523 4.550 -0.001 0.000 0.289 351 Y C 2.148 178.104 175.900 0.092 0.000 1.152 351 Y CA 0.532 58.652 58.100 0.033 0.000 1.258 351 Y CB -0.373 38.077 38.460 -0.016 0.000 0.979 351 Y HN 0.007 nan 8.280 nan 0.000 0.549 352 L N -1.225 120.133 121.223 0.226 0.000 2.766 352 L HA 0.140 4.479 4.340 -0.001 0.000 0.242 352 L C 1.410 178.435 176.870 0.259 0.000 1.136 352 L CA 0.618 55.570 54.840 0.186 0.000 0.933 352 L CB 0.120 42.117 42.059 -0.103 0.000 1.241 352 L HN 0.236 nan 8.230 nan 0.000 0.522 353 T N -3.989 110.711 114.554 0.244 0.000 3.413 353 T HA 0.104 4.454 4.350 -0.001 0.000 0.187 353 T C 1.370 176.191 174.700 0.201 0.000 0.961 353 T CA -0.057 62.189 62.100 0.243 0.000 1.085 353 T CB -0.201 68.811 68.868 0.239 0.000 1.345 353 T HN -0.140 nan 8.240 nan 0.000 0.326 354 I N 2.350 123.013 120.570 0.155 0.000 2.226 354 I HA 0.084 4.254 4.170 -0.001 0.000 0.245 354 I C 2.261 178.458 176.117 0.133 0.000 1.100 354 I CA 1.460 62.835 61.300 0.126 0.000 1.374 354 I CB -0.579 37.470 38.000 0.082 0.000 1.057 354 I HN 0.321 nan 8.210 nan 0.000 0.413 355 K N 0.311 120.794 120.400 0.137 0.000 2.025 355 K HA -0.092 4.228 4.320 -0.001 0.000 0.207 355 K C -0.311 176.406 176.600 0.195 0.000 1.049 355 K CA 1.726 58.103 56.287 0.149 0.000 0.933 355 K CB -1.454 31.145 32.500 0.164 0.000 0.714 355 K HN 0.332 nan 8.250 nan 0.000 0.438 356 P HA -0.130 nan 4.420 nan 0.000 0.216 356 P C 0.953 178.469 177.300 0.359 0.000 1.150 356 P CA 1.170 64.465 63.100 0.325 0.000 0.837 356 P CB 0.020 31.906 31.700 0.311 0.000 0.786 357 C N -0.788 118.677 119.300 0.276 0.000 2.466 357 C HA -0.045 4.415 4.460 -0.001 0.000 0.278 357 C C 2.539 177.642 174.990 0.188 0.000 1.288 357 C CA 0.601 59.773 59.018 0.256 0.000 1.722 357 C CB -1.537 26.330 27.740 0.211 0.000 2.017 357 C HN 0.319 nan 8.230 nan 0.000 0.488 358 E N 0.698 120.977 120.200 0.132 0.000 2.118 358 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 358 E C 2.079 178.704 176.600 0.043 0.000 0.992 358 E CA 1.803 58.246 56.400 0.072 0.000 0.804 358 E CB -0.256 29.475 29.700 0.051 0.000 0.741 358 E HN 0.618 nan 8.360 nan 0.000 0.458 359 T N 0.336 114.917 114.554 0.046 0.000 2.684 359 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 359 T C 1.088 175.607 174.700 -0.303 0.000 1.036 359 T CA 1.200 63.209 62.100 -0.150 0.000 1.148 359 T CB -0.194 68.556 68.868 -0.197 0.000 0.863 359 T HN 0.112 nan 8.240 nan 0.000 0.436 360 F N 0.703 120.726 119.950 0.122 0.000 2.639 360 F HA 0.404 4.930 4.527 -0.001 0.000 0.302 360 F C 0.958 176.803 175.800 0.076 0.000 1.097 360 F CA -0.721 57.341 58.000 0.102 0.000 1.294 360 F CB -0.318 38.739 39.000 0.095 0.000 1.027 360 F HN -0.010 nan 8.300 nan 0.000 0.550 361 N N 1.466 120.265 118.700 0.166 0.000 2.758 361 N HA -0.206 4.534 4.740 -0.001 0.000 0.248 361 N C -0.737 174.826 175.510 0.088 0.000 1.076 361 N CA 0.359 53.467 53.050 0.097 0.000 0.696 361 N CB -1.296 37.231 38.487 0.066 0.000 0.979 361 N HN 0.276 nan 8.380 nan 0.000 0.550 362 L N 0.172 121.468 121.223 0.122 0.000 2.399 362 L HA 0.282 4.621 4.340 -0.001 0.000 0.265 362 L C 1.850 178.638 176.870 -0.138 0.000 1.089 362 L CA -0.420 54.430 54.840 0.017 0.000 0.802 362 L CB 0.879 43.054 42.059 0.194 0.000 1.180 362 L HN 0.305 nan 8.230 nan 0.000 0.454 363 E N -0.057 119.868 120.200 -0.459 0.000 2.479 363 E HA 0.000 4.349 4.350 -0.001 0.000 0.193 363 E C -0.275 176.155 176.600 -0.284 0.000 1.049 363 E CA -0.014 56.166 56.400 -0.368 0.000 0.870 363 E CB 0.180 29.654 29.700 -0.376 0.000 0.944 363 E HN 0.514 nan 8.360 nan 0.000 0.492 364 Y N 0.428 120.800 120.300 0.119 0.000 2.488 364 Y HA 0.478 5.027 4.550 -0.001 0.000 0.385 364 Y C 1.880 177.838 175.900 0.096 0.000 1.371 364 Y CA 0.074 58.243 58.100 0.116 0.000 1.712 364 Y CB -0.289 38.233 38.460 0.103 0.000 1.715 364 Y HN -0.007 nan 8.280 nan 0.000 0.607 365 G N -0.749 108.219 108.800 0.281 0.000 2.162 365 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.260 365 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.260 365 G C 0.022 175.003 174.900 0.134 0.000 0.976 365 G CA 0.450 45.665 45.100 0.191 0.000 0.655 365 G HN 1.026 nan 8.290 nan 0.000 0.533 366 T N -2.167 112.456 114.554 0.115 0.000 2.896 366 T HA 0.725 5.074 4.350 -0.001 0.000 0.297 366 T C -0.449 174.286 174.700 0.059 0.000 1.108 366 T CA -0.994 61.153 62.100 0.078 0.000 1.004 366 T CB 2.368 71.272 68.868 0.060 0.000 1.159 366 T HN 0.552 nan 8.240 nan 0.000 0.499 367 L N 2.638 123.884 121.223 0.039 0.000 2.277 367 L HA 0.581 4.920 4.340 -0.001 0.000 0.284 367 L C -0.010 176.872 176.870 0.020 0.000 1.028 367 L CA -0.652 54.200 54.840 0.020 0.000 0.835 367 L CB 0.753 42.814 42.059 0.003 0.000 1.215 367 L HN 0.819 nan 8.230 nan 0.000 0.425 368 K N 2.304 122.712 120.400 0.014 0.000 2.508 368 K HA 0.469 4.788 4.320 -0.001 0.000 0.260 368 K C -0.954 175.642 176.600 -0.007 0.000 0.949 368 K CA -0.958 55.331 56.287 0.005 0.000 0.834 368 K CB 2.087 34.588 32.500 0.003 0.000 1.365 368 K HN 0.250 nan 8.250 nan 0.000 0.437 369 E N 1.333 121.527 120.200 -0.010 0.000 2.452 369 E HA -0.035 4.315 4.350 -0.001 0.000 0.261 369 E C -0.535 176.047 176.600 -0.031 0.000 0.987 369 E CA 0.705 57.094 56.400 -0.017 0.000 0.926 369 E CB 0.071 29.763 29.700 -0.014 0.000 0.934 369 E HN 0.815 nan 8.360 nan 0.000 0.452 370 N N -0.114 118.561 118.700 -0.042 0.000 2.965 370 N HA -0.169 4.571 4.740 -0.001 0.000 0.232 370 N C 0.134 175.574 175.510 -0.116 0.000 0.913 370 N CA 0.759 53.767 53.050 -0.070 0.000 0.981 370 N CB -0.944 37.505 38.487 -0.064 0.000 1.077 370 N HN 0.568 nan 8.380 nan 0.000 0.589 371 G N -1.240 107.508 108.800 -0.087 0.000 2.528 371 G HA2 0.487 4.446 3.960 -0.001 0.000 0.289 371 G HA3 0.487 4.446 3.960 -0.001 0.000 0.289 371 G C -0.525 174.327 174.900 -0.079 0.000 1.192 371 G CA -0.401 44.637 45.100 -0.104 0.000 0.921 371 G HN 0.123 nan 8.290 nan 0.000 0.512 372 Y N -0.263 120.067 120.300 0.051 0.000 2.480 372 Y HA 0.289 4.838 4.550 -0.001 0.000 0.338 372 Y C 1.237 177.145 175.900 0.014 0.000 1.220 372 Y CA 0.212 58.339 58.100 0.045 0.000 1.430 372 Y CB 0.983 39.495 38.460 0.085 0.000 1.311 372 Y HN 0.520 nan 8.280 nan 0.000 0.575 373 A N 3.176 126.113 122.820 0.195 0.000 3.063 373 A HA 0.179 4.498 4.320 -0.001 0.000 0.263 373 A C -0.730 176.873 177.584 0.031 0.000 1.736 373 A CA -0.465 51.617 52.037 0.074 0.000 1.408 373 A CB -1.118 17.908 19.000 0.043 0.000 1.108 373 A HN 0.573 nan 8.150 nan 0.000 0.621 374 D N 1.677 122.098 120.400 0.034 0.000 2.454 374 D HA 0.538 5.177 4.640 -0.001 0.000 0.225 374 D C -0.342 175.901 176.300 -0.096 0.000 1.081 374 D CA 0.164 54.139 54.000 -0.043 0.000 0.864 374 D CB 1.188 41.974 40.800 -0.023 0.000 1.040 374 D HN 0.453 nan 8.370 nan 0.000 0.517 375 L N -0.486 120.646 121.223 -0.152 0.000 2.568 375 L HA 0.837 5.176 4.340 -0.001 0.000 0.257 375 L C -0.605 176.089 176.870 -0.293 0.000 1.024 375 L CA -0.707 53.996 54.840 -0.227 0.000 0.854 375 L CB 2.114 44.068 42.059 -0.176 0.000 1.460 375 L HN 0.010 nan 8.230 nan 0.000 0.409 376 T N 0.713 115.018 114.554 -0.414 0.000 2.916 376 T HA 0.748 5.098 4.350 -0.001 0.000 0.298 376 T C -1.170 173.278 174.700 -0.421 0.000 1.031 376 T CA -0.332 61.515 62.100 -0.423 0.000 0.993 376 T CB 0.908 69.407 68.868 -0.614 0.000 1.045 376 T HN 0.648 nan 8.240 nan 0.000 0.454 377 I N 5.344 125.745 120.570 -0.280 0.000 2.336 377 I HA 0.486 4.655 4.170 -0.001 0.000 0.292 377 I C -0.433 175.557 176.117 -0.211 0.000 0.991 377 I CA -0.770 60.391 61.300 -0.232 0.000 1.227 377 I CB 1.430 39.354 38.000 -0.127 0.000 1.366 377 I HN 0.517 nan 8.210 nan 0.000 0.466 378 I N 5.198 125.652 120.570 -0.194 0.000 2.418 378 I HA 0.201 4.370 4.170 -0.001 0.000 0.287 378 I C -0.336 175.732 176.117 -0.082 0.000 1.008 378 I CA -0.605 60.626 61.300 -0.116 0.000 1.104 378 I CB 1.760 39.715 38.000 -0.077 0.000 1.264 378 I HN 0.479 nan 8.210 nan 0.000 0.438 379 D N 6.945 127.219 120.400 -0.210 0.000 2.336 379 D HA 0.172 4.811 4.640 -0.001 0.000 0.249 379 D C 0.633 176.965 176.300 0.053 0.000 1.213 379 D CA 0.173 54.031 54.000 -0.237 0.000 0.870 379 D CB 1.159 41.782 40.800 -0.295 0.000 1.076 379 D HN 0.480 nan 8.370 nan 0.000 0.483 380 L N 2.596 123.911 121.223 0.152 0.000 2.375 380 L HA 0.051 4.390 4.340 -0.001 0.000 0.215 380 L C 1.238 178.256 176.870 0.246 0.000 1.108 380 L CA 0.399 55.296 54.840 0.095 0.000 0.830 380 L CB 0.215 42.316 42.059 0.070 0.000 0.959 380 L HN 0.310 nan 8.230 nan 0.000 0.457 381 D N -1.214 119.353 120.400 0.278 0.000 2.392 381 D HA 0.016 4.656 4.640 -0.001 0.000 0.206 381 D C 0.835 177.395 176.300 0.433 0.000 1.046 381 D CA 0.329 54.508 54.000 0.297 0.000 0.865 381 D CB 0.703 41.628 40.800 0.208 0.000 0.969 381 D HN -0.020 nan 8.370 nan 0.000 0.509 382 S N 0.774 116.683 115.700 0.348 0.000 2.457 382 S HA 0.126 4.595 4.470 -0.001 0.000 0.289 382 S C -0.303 174.314 174.600 0.027 0.000 1.163 382 S CA -0.534 57.794 58.200 0.212 0.000 1.078 382 S CB 1.437 64.713 63.200 0.127 0.000 0.987 382 S HN -0.007 nan 8.310 nan 0.000 0.482 383 E N 3.224 123.308 120.200 -0.194 0.000 2.259 383 E HA 0.222 4.571 4.350 -0.001 0.000 0.281 383 E C -0.674 175.785 176.600 -0.235 0.000 1.027 383 E CA -0.456 55.591 56.400 -0.589 0.000 0.838 383 E CB 0.462 29.763 29.700 -0.665 0.000 1.066 383 E HN 0.567 nan 8.360 nan 0.000 0.401 384 Q N 2.466 122.150 119.800 -0.194 0.000 2.413 384 Q HA 0.256 4.596 4.340 -0.001 0.000 0.276 384 Q C -1.077 174.902 176.000 -0.035 0.000 1.099 384 Q CA -0.594 55.171 55.803 -0.064 0.000 0.814 384 Q CB 2.036 30.772 28.738 -0.003 0.000 1.379 384 Q HN 0.626 nan 8.270 nan 0.000 0.436 385 E N 2.085 122.283 120.200 -0.003 0.000 2.197 385 E HA 0.327 4.677 4.350 -0.001 0.000 0.281 385 E C -0.593 176.035 176.600 0.046 0.000 0.995 385 E CA -0.522 55.894 56.400 0.026 0.000 0.808 385 E CB 0.886 30.594 29.700 0.013 0.000 1.093 385 E HN 0.498 nan 8.360 nan 0.000 0.394 386 I N 4.800 125.425 120.570 0.093 0.000 2.505 386 I HA 0.065 4.235 4.170 -0.001 0.000 0.287 386 I C 0.108 176.211 176.117 -0.023 0.000 1.104 386 I CA 0.512 61.871 61.300 0.099 0.000 1.387 386 I CB 0.281 38.404 38.000 0.205 0.000 1.404 386 I HN 0.281 nan 8.210 nan 0.000 0.528 387 K N 4.023 124.319 120.400 -0.174 0.000 2.422 387 K HA 0.369 4.688 4.320 -0.001 0.000 0.251 387 K C 0.945 177.134 176.600 -0.684 0.000 0.933 387 K CA -0.673 55.441 56.287 -0.289 0.000 0.798 387 K CB 2.031 34.437 32.500 -0.156 0.000 1.238 387 K HN 0.639 nan 8.250 nan 0.000 0.428 388 G N 1.579 110.005 108.800 -0.624 0.000 2.432 388 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.219 388 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.219 388 G C 0.819 175.465 174.900 -0.424 0.000 1.135 388 G CA 0.810 45.481 45.100 -0.715 0.000 0.767 388 G HN 0.712 nan 8.290 nan 0.000 0.550 389 E N 0.628 120.677 120.200 -0.253 0.000 2.153 389 E HA -0.100 4.249 4.350 -0.001 0.000 0.194 389 E C 1.550 178.109 176.600 -0.068 0.000 0.988 389 E CA 1.030 57.362 56.400 -0.113 0.000 0.811 389 E CB -0.030 29.625 29.700 -0.074 0.000 0.746 389 E HN 0.309 nan 8.360 nan 0.000 0.466 390 D N -0.094 120.239 120.400 -0.111 0.000 2.347 390 D HA -0.026 4.613 4.640 -0.001 0.000 0.213 390 D C -0.035 176.382 176.300 0.194 0.000 0.985 390 D CA 0.370 54.388 54.000 0.029 0.000 0.879 390 D CB -0.007 40.818 40.800 0.041 0.000 0.919 390 D HN -0.004 nan 8.370 nan 0.000 0.526 391 F N 0.944 120.908 119.950 0.023 0.000 2.504 391 F HA 0.121 4.647 4.527 -0.001 0.000 0.369 391 F C 1.720 177.526 175.800 0.011 0.000 1.082 391 F CA -0.730 57.279 58.000 0.014 0.000 1.216 391 F CB 0.404 39.417 39.000 0.021 0.000 1.108 391 F HN -0.180 nan 8.300 nan 0.000 0.554 392 L N 1.274 122.599 121.223 0.170 0.000 2.418 392 L HA 0.002 4.341 4.340 -0.001 0.000 0.218 392 L C 1.366 178.269 176.870 0.055 0.000 1.125 392 L CA 0.261 55.149 54.840 0.080 0.000 0.835 392 L CB -0.334 41.738 42.059 0.022 0.000 0.953 392 L HN 0.560 nan 8.230 nan 0.000 0.454 393 S N 0.238 115.973 115.700 0.058 0.000 2.579 393 S HA 0.018 4.487 4.470 -0.001 0.000 0.275 393 S C 1.224 175.872 174.600 0.080 0.000 1.345 393 S CA -0.293 57.940 58.200 0.055 0.000 1.031 393 S CB 1.056 64.295 63.200 0.065 0.000 0.892 393 S HN 0.178 nan 8.310 nan 0.000 0.529 394 K N 2.031 122.458 120.400 0.046 0.000 2.148 394 K HA 0.041 4.360 4.320 -0.001 0.000 0.204 394 K C 0.937 177.568 176.600 0.051 0.000 1.050 394 K CA 1.086 57.398 56.287 0.041 0.000 0.942 394 K CB -0.231 32.275 32.500 0.011 0.000 0.724 394 K HN 0.654 nan 8.250 nan 0.000 0.446 395 A N 2.018 124.861 122.820 0.038 0.000 2.264 395 A HA 0.186 4.506 4.320 -0.001 0.000 0.304 395 A C -0.127 177.544 177.584 0.145 0.000 1.100 395 A CA -0.359 51.700 52.037 0.038 0.000 0.839 395 A CB 0.472 19.439 19.000 -0.056 0.000 1.121 395 A HN 0.319 nan 8.150 nan 0.000 0.496 396 D N -0.816 119.670 120.400 0.144 0.000 2.651 396 D HA -0.039 4.600 4.640 -0.001 0.000 0.280 396 D C -0.800 175.587 176.300 0.146 0.000 1.496 396 D CA -0.407 53.751 54.000 0.263 0.000 0.792 396 D CB -0.874 40.023 40.800 0.161 0.000 1.144 396 D HN 0.410 nan 8.370 nan 0.000 0.470 397 N N 1.042 119.771 118.700 0.049 0.000 2.466 397 N HA 0.170 4.909 4.740 -0.001 0.000 0.263 397 N C -0.714 174.755 175.510 -0.068 0.000 1.178 397 N CA 0.116 53.155 53.050 -0.018 0.000 0.983 397 N CB 0.842 39.313 38.487 -0.026 0.000 1.331 397 N HN 0.137 nan 8.380 nan 0.000 0.500 398 T N 0.614 115.125 114.554 -0.071 0.000 2.982 398 T HA 0.323 4.672 4.350 -0.001 0.000 0.321 398 T C -2.464 172.054 174.700 -0.304 0.000 1.229 398 T CA -1.219 60.790 62.100 -0.152 0.000 1.044 398 T CB 1.992 70.887 68.868 0.045 0.000 1.184 398 T HN 0.189 nan 8.240 nan 0.000 0.477 399 P HA 0.188 nan 4.420 nan 0.000 0.245 399 P C 0.676 177.601 177.300 -0.625 0.000 1.212 399 P CA 0.239 62.815 63.100 -0.874 0.000 0.774 399 P CB -0.122 30.711 31.700 -1.444 0.000 0.999 400 F N -0.245 119.546 119.950 -0.264 0.000 2.765 400 F HA 0.161 4.687 4.527 -0.001 0.000 0.302 400 F C 1.405 177.184 175.800 -0.035 0.000 1.111 400 F CA -0.583 57.178 58.000 -0.399 0.000 1.359 400 F CB -0.354 38.358 39.000 -0.480 0.000 1.097 400 F HN -0.215 nan 8.300 nan 0.000 0.577 401 I N 1.141 121.807 120.570 0.159 0.000 2.668 401 I HA 0.103 4.272 4.170 -0.001 0.000 0.285 401 I C 1.467 177.711 176.117 0.211 0.000 1.168 401 I CA 0.937 62.321 61.300 0.140 0.000 1.424 401 I CB -0.354 37.672 38.000 0.043 0.000 1.377 401 I HN 0.502 nan 8.210 nan 0.000 0.560 402 G N 5.830 114.744 108.800 0.190 0.000 2.238 402 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.217 402 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.217 402 G C 0.236 175.260 174.900 0.207 0.000 0.996 402 G CA -0.508 44.690 45.100 0.163 0.000 0.632 402 G HN 0.540 nan 8.290 nan 0.000 0.503 403 Y N 2.145 122.499 120.300 0.090 0.000 2.497 403 Y HA 0.394 4.943 4.550 -0.001 0.000 0.334 403 Y C 1.032 176.962 175.900 0.051 0.000 1.199 403 Y CA -0.001 58.154 58.100 0.091 0.000 1.425 403 Y CB 0.626 39.174 38.460 0.146 0.000 1.291 403 Y HN -0.112 nan 8.280 nan 0.000 0.562 404 K N 3.887 124.366 120.400 0.132 0.000 2.240 404 K HA 0.447 4.766 4.320 -0.001 0.000 0.271 404 K C -0.949 175.680 176.600 0.049 0.000 1.018 404 K CA -0.532 55.781 56.287 0.043 0.000 0.874 404 K CB 1.327 33.820 32.500 -0.011 0.000 1.098 404 K HN 0.489 nan 8.250 nan 0.000 0.458 405 V N 0.267 120.179 119.914 -0.005 0.000 2.823 405 V HA 0.569 4.688 4.120 -0.001 0.000 0.312 405 V C -0.972 175.078 176.094 -0.073 0.000 1.072 405 V CA -1.120 61.208 62.300 0.046 0.000 0.937 405 V CB 1.072 32.967 31.823 0.120 0.000 1.013 405 V HN 0.570 nan 8.190 nan 0.000 0.430 406 Y N 1.231 121.649 120.300 0.195 0.000 2.534 406 Y HA 0.761 5.311 4.550 -0.001 0.000 0.329 406 Y C 1.235 177.255 175.900 0.201 0.000 1.154 406 Y CA 0.309 58.537 58.100 0.213 0.000 1.192 406 Y CB 1.832 40.475 38.460 0.305 0.000 1.275 406 Y HN 1.287 nan 8.280 nan 0.000 0.491 407 G N 1.974 110.907 108.800 0.222 0.000 2.341 407 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.278 407 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.278 407 G C -0.975 174.100 174.900 0.293 0.000 1.111 407 G CA -0.665 44.484 45.100 0.081 0.000 0.982 407 G HN 0.528 nan 8.290 nan 0.000 0.502 408 N N 1.090 119.898 118.700 0.179 0.000 2.426 408 N HA 0.398 5.137 4.740 -0.001 0.000 0.275 408 N C -2.675 172.894 175.510 0.099 0.000 1.019 408 N CA -1.260 51.886 53.050 0.161 0.000 0.941 408 N CB 1.806 40.365 38.487 0.120 0.000 1.123 408 N HN 0.082 nan 8.380 nan 0.000 0.486 409 P HA 0.067 nan 4.420 nan 0.000 0.266 409 P C 0.752 178.175 177.300 0.205 0.000 1.195 409 P CA 0.102 63.242 63.100 0.066 0.000 0.768 409 P CB 0.560 32.286 31.700 0.043 0.000 0.838 410 I N 0.322 120.930 120.570 0.063 0.000 4.288 410 I HA 0.459 4.629 4.170 -0.001 0.000 0.331 410 I C -0.111 175.865 176.117 -0.235 0.000 1.322 410 I CA 0.203 61.476 61.300 -0.044 0.000 1.149 410 I CB 0.445 38.357 38.000 -0.146 0.000 1.112 410 I HN 0.118 nan 8.210 nan 0.000 0.403 411 L N 0.921 122.078 121.223 -0.111 0.000 2.611 411 L HA 0.604 4.943 4.340 -0.001 0.000 0.260 411 L C -1.182 175.675 176.870 -0.023 0.000 0.924 411 L CA 0.092 54.834 54.840 -0.163 0.000 0.901 411 L CB 2.345 44.301 42.059 -0.171 0.000 1.369 411 L HN 0.038 nan 8.230 nan 0.000 0.415 415 E N 3.029 123.172 120.200 -0.095 0.000 2.297 415 E HA -0.264 4.085 4.350 -0.001 0.000 0.228 415 E C 1.222 177.822 176.600 0.001 0.000 1.213 415 E CA 0.984 57.359 56.400 -0.041 0.000 0.712 415 E CB -1.001 28.623 29.700 -0.126 0.000 1.202 415 E HN 1.881 nan 8.360 nan 0.000 0.376 416 G N 0.377 109.178 108.800 0.001 0.000 2.168 416 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.263 416 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.263 416 G C -0.006 174.883 174.900 -0.019 0.000 0.977 416 G CA 0.679 45.778 45.100 -0.002 0.000 0.659 416 G HN 0.449 nan 8.290 nan 0.000 0.533 417 E N 0.117 120.299 120.200 -0.031 0.000 2.158 417 E HA 0.511 4.860 4.350 -0.001 0.000 0.271 417 E C 0.326 176.902 176.600 -0.040 0.000 0.911 417 E CA -0.847 55.532 56.400 -0.034 0.000 0.767 417 E CB 1.559 31.238 29.700 -0.035 0.000 1.120 417 E HN 0.082 nan 8.360 nan 0.000 0.405 418 V N 5.914 125.804 119.914 -0.040 0.000 2.485 418 V HA -0.011 4.109 4.120 -0.001 0.000 0.287 418 V C 0.953 177.030 176.094 -0.028 0.000 1.022 418 V CA 0.462 62.735 62.300 -0.045 0.000 1.067 418 V CB 0.762 32.550 31.823 -0.059 0.000 0.967 418 V HN 0.688 nan 8.190 nan 0.000 0.479 419 K N 3.940 124.336 120.400 -0.007 0.000 2.380 419 K HA 0.297 4.617 4.320 -0.001 0.000 0.198 419 K C -0.316 176.356 176.600 0.120 0.000 1.070 419 K CA 0.294 56.596 56.287 0.026 0.000 1.040 419 K CB 0.898 33.398 32.500 0.001 0.000 0.903 419 K HN 0.560 nan 8.250 nan 0.000 0.549 420 F N 0.840 120.751 119.950 -0.064 0.000 2.615 420 F HA 0.386 4.912 4.527 -0.001 0.000 0.312 420 F C -1.948 173.819 175.800 -0.055 0.000 1.119 420 F CA -0.993 56.975 58.000 -0.054 0.000 0.979 420 F CB 1.811 40.777 39.000 -0.057 0.000 1.266 420 F HN -0.158 nan 8.300 nan 0.000 0.444 421 E N 3.677 123.287 120.200 -0.982 0.000 2.281 421 E HA 0.505 4.854 4.350 -0.001 0.000 0.266 421 E C -0.376 175.590 176.600 -1.056 0.000 0.893 421 E CA -0.855 54.997 56.400 -0.914 0.000 0.798 421 E CB 1.571 31.037 29.700 -0.389 0.000 1.245 421 E HN 1.036 nan 8.360 nan 0.000 0.410 422 G N 3.178 111.337 108.800 -1.069 0.000 2.414 422 G HA2 0.125 4.084 3.960 -0.001 0.000 0.236 422 G HA3 0.125 4.084 3.960 -0.001 0.000 0.236 422 G C -0.329 174.459 174.900 -0.187 0.000 1.293 422 G CA 0.161 45.009 45.100 -0.420 0.000 0.869 422 G HN 0.595 nan 8.290 nan 0.000 0.556 423 D N 0.000 120.373 120.400 -0.045 0.000 6.856 423 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 423 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 423 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 423 D HN 0.000 nan 8.370 nan 0.000 0.683