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 2jg5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIYTVTFNPS IDYVIFTNDF KIDGLNRATA TYKFAGGKGI NVSRVLKTLD DATA SEQUENCE VESTALGFAG GFPGKFIIDT LNNSAIQSNF IEVDEDTRIN VKLKTGQETE DATA SEQUENCE INAPGPHITS TQFEQLLQQI KNTTSEDIVI VAGSVPSSIP SDAYAQIAQI DATA SEQUENCE TAQTGAKLVV DAEKELAESV LPYHPLFIKP NKDELEVMFN TTVNSDADVI DATA SEQUENCE KYGRLLVDKG AQSVIVSLGG DGAIYIDKEI SIKAVNPQGK VVNTVGSGDS DATA SEQUENCE TVAGMVAGIA SGLSIEKAFQ QAVACGTATA FDEDLATRDA IEKIKSQVTI DATA SEQUENCE SVLDGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.073 176.300 -0.378 0.000 1.140 1 M CA 0.000 55.130 55.300 -0.284 0.000 0.988 1 M CB 0.000 32.374 32.600 -0.377 0.000 1.302 2 I N 4.347 124.647 120.570 -0.451 0.000 2.404 2 I HA 0.486 4.656 4.170 -0.001 0.000 0.293 2 I C -1.432 174.372 176.117 -0.521 0.000 0.992 2 I CA -0.560 60.533 61.300 -0.345 0.000 1.149 2 I CB 1.624 39.526 38.000 -0.164 0.000 1.315 2 I HN 0.621 nan 8.210 nan 0.000 0.446 3 Y N 3.180 123.434 120.300 -0.076 0.000 2.341 3 Y HA 0.430 4.980 4.550 -0.001 0.000 0.338 3 Y C 0.497 176.329 175.900 -0.114 0.000 0.965 3 Y CA -0.928 57.105 58.100 -0.110 0.000 1.108 3 Y CB 2.091 40.477 38.460 -0.125 0.000 1.180 3 Y HN 0.479 nan 8.280 nan 0.000 0.458 4 T N -0.050 114.511 114.554 0.011 0.000 2.867 4 T HA 0.742 5.091 4.350 -0.001 0.000 0.282 4 T C -0.777 173.865 174.700 -0.098 0.000 1.000 4 T CA -0.754 61.321 62.100 -0.041 0.000 1.042 4 T CB 1.253 70.100 68.868 -0.035 0.000 0.973 4 T HN 0.321 nan 8.240 nan 0.000 0.465 5 V N 3.192 123.006 119.914 -0.167 0.000 2.409 5 V HA 0.535 4.655 4.120 -0.001 0.000 0.291 5 V C -0.011 175.865 176.094 -0.363 0.000 1.020 5 V CA -0.713 61.409 62.300 -0.296 0.000 0.848 5 V CB 1.698 33.277 31.823 -0.406 0.000 0.990 5 V HN 1.140 nan 8.190 nan 0.000 0.430 6 T N 5.235 119.653 114.554 -0.227 0.000 2.864 6 T HA 0.441 4.791 4.350 -0.001 0.000 0.310 6 T C 0.748 175.441 174.700 -0.012 0.000 1.040 6 T CA -0.202 61.822 62.100 -0.127 0.000 0.977 6 T CB 0.649 69.565 68.868 0.081 0.000 0.976 6 T HN 0.410 nan 8.240 nan 0.000 0.459 7 F N 1.451 121.512 119.950 0.186 0.000 2.186 7 F HA 0.028 4.555 4.527 -0.001 0.000 0.299 7 F C 1.882 177.902 175.800 0.367 0.000 1.090 7 F CA 0.322 58.548 58.000 0.377 0.000 1.307 7 F CB 0.247 39.434 39.000 0.312 0.000 1.019 7 F HN 0.388 nan 8.300 nan 0.000 0.489 8 N N 0.142 119.066 118.700 0.373 0.000 2.679 8 N HA 0.200 4.939 4.740 -0.001 0.000 0.302 8 N C -2.796 172.798 175.510 0.140 0.000 1.941 8 N CA -2.379 50.810 53.050 0.231 0.000 0.875 8 N CB 0.202 38.804 38.487 0.192 0.000 1.278 8 N HN -0.148 nan 8.380 nan 0.000 0.490 9 P HA 0.111 nan 4.420 nan 0.000 0.270 9 P C -0.607 176.715 177.300 0.037 0.000 1.227 9 P CA 0.097 63.230 63.100 0.056 0.000 0.788 9 P CB 0.738 32.413 31.700 -0.041 0.000 0.926 10 S N -0.577 115.154 115.700 0.050 0.000 2.569 10 S HA 0.590 5.060 4.470 -0.001 0.000 0.280 10 S C -0.272 174.351 174.600 0.039 0.000 1.111 10 S CA -0.989 57.229 58.200 0.030 0.000 0.887 10 S CB 0.841 64.054 63.200 0.021 0.000 1.095 10 S HN 0.271 nan 8.310 nan 0.000 0.476 11 I N 2.030 122.592 120.570 -0.013 0.000 2.416 11 I HA 0.225 4.395 4.170 -0.001 0.000 0.288 11 I C -0.658 175.369 176.117 -0.150 0.000 1.051 11 I CA -0.384 60.871 61.300 -0.075 0.000 1.375 11 I CB 0.521 38.374 38.000 -0.245 0.000 1.407 11 I HN 0.566 nan 8.210 nan 0.000 0.516 12 D N 6.511 126.730 120.400 -0.302 0.000 2.441 12 D HA 0.053 4.693 4.640 -0.001 0.000 0.221 12 D C -0.418 175.645 176.300 -0.396 0.000 1.156 12 D CA -0.170 53.548 54.000 -0.469 0.000 0.896 12 D CB 0.486 40.730 40.800 -0.926 0.000 1.028 12 D HN 0.262 nan 8.370 nan 0.000 0.509 13 Y N 3.269 123.362 120.300 -0.345 0.000 2.613 13 Y HA 0.190 4.739 4.550 -0.001 0.000 0.354 13 Y C -0.596 175.121 175.900 -0.306 0.000 1.063 13 Y CA -0.849 57.081 58.100 -0.284 0.000 1.384 13 Y CB 0.001 38.334 38.460 -0.211 0.000 1.199 13 Y HN 0.013 nan 8.280 nan 0.000 0.517 14 V N 8.680 128.375 119.914 -0.366 0.000 2.432 14 V HA 0.268 4.387 4.120 -0.001 0.000 0.271 14 V C 0.156 175.877 176.094 -0.622 0.000 1.046 14 V CA -0.445 61.497 62.300 -0.597 0.000 0.945 14 V CB 0.840 32.142 31.823 -0.869 0.000 0.992 14 V HN 0.526 nan 8.190 nan 0.000 0.471 15 I N 5.447 125.652 120.570 -0.609 0.000 2.410 15 I HA 0.429 4.599 4.170 -0.001 0.000 0.286 15 I C -0.873 175.028 176.117 -0.359 0.000 1.009 15 I CA -0.274 60.760 61.300 -0.443 0.000 1.111 15 I CB 1.546 39.241 38.000 -0.509 0.000 1.262 15 I HN 0.370 nan 8.210 nan 0.000 0.443 16 F N 3.942 123.792 119.950 -0.167 0.000 2.411 16 F HA 0.569 5.096 4.527 -0.001 0.000 0.350 16 F C 0.650 176.422 175.800 -0.048 0.000 1.114 16 F CA -0.262 57.689 58.000 -0.082 0.000 1.135 16 F CB 1.702 40.688 39.000 -0.025 0.000 1.120 16 F HN 0.286 nan 8.300 nan 0.000 0.495 17 T N 4.065 118.680 114.554 0.102 0.000 3.097 17 T HA 0.185 4.534 4.350 -0.001 0.000 0.332 17 T C -1.275 173.486 174.700 0.102 0.000 1.269 17 T CA -0.845 61.315 62.100 0.099 0.000 1.076 17 T CB 0.979 69.901 68.868 0.091 0.000 1.209 17 T HN 0.669 nan 8.240 nan 0.000 0.474 18 N N 2.742 121.502 118.700 0.099 0.000 2.509 18 N HA 0.179 4.918 4.740 -0.001 0.000 0.287 18 N C -0.695 174.867 175.510 0.087 0.000 1.121 18 N CA -0.041 53.061 53.050 0.087 0.000 0.977 18 N CB 0.723 39.252 38.487 0.070 0.000 1.167 18 N HN 0.789 nan 8.380 nan 0.000 0.476 19 D N 1.929 122.379 120.400 0.083 0.000 2.803 19 D HA -0.253 4.386 4.640 -0.001 0.000 0.233 19 D C -0.470 175.883 176.300 0.088 0.000 1.182 19 D CA 0.600 54.642 54.000 0.070 0.000 0.726 19 D CB -1.185 39.635 40.800 0.033 0.000 0.987 19 D HN 0.396 nan 8.370 nan 0.000 0.412 20 F N 1.484 121.425 119.950 -0.014 0.000 2.539 20 F HA -0.022 4.505 4.527 -0.001 0.000 0.393 20 F C 0.897 176.686 175.800 -0.018 0.000 1.032 20 F CA 0.406 58.393 58.000 -0.022 0.000 1.120 20 F CB 0.324 39.304 39.000 -0.034 0.000 1.014 20 F HN -0.054 nan 8.300 nan 0.000 0.546 21 K N 8.375 128.398 120.400 -0.628 0.000 2.347 21 K HA 0.387 4.707 4.320 -0.001 0.000 0.262 21 K C -0.468 175.719 176.600 -0.688 0.000 1.052 21 K CA -0.642 55.345 56.287 -0.501 0.000 0.946 21 K CB 0.416 32.767 32.500 -0.248 0.000 1.220 21 K HN 0.650 nan 8.250 nan 0.000 0.450 22 I N 3.907 124.119 120.570 -0.598 0.000 2.710 22 I HA -0.115 4.055 4.170 -0.001 0.000 0.286 22 I C 0.490 176.479 176.117 -0.212 0.000 1.181 22 I CA 0.631 61.705 61.300 -0.378 0.000 1.430 22 I CB 0.366 38.263 38.000 -0.173 0.000 1.367 22 I HN 0.839 nan 8.210 nan 0.000 0.577 23 D N 3.332 123.642 120.400 -0.150 0.000 3.041 23 D HA -0.126 4.513 4.640 -0.001 0.000 0.220 23 D C -0.043 176.198 176.300 -0.099 0.000 1.157 23 D CA 1.389 55.333 54.000 -0.094 0.000 0.876 23 D CB -0.996 39.762 40.800 -0.070 0.000 1.107 23 D HN 0.869 nan 8.370 nan 0.000 0.422 24 G N -0.556 108.161 108.800 -0.138 0.000 2.642 24 G HA2 0.557 4.516 3.960 -0.001 0.000 0.293 24 G HA3 0.557 4.516 3.960 -0.001 0.000 0.293 24 G C -1.143 173.697 174.900 -0.101 0.000 1.341 24 G CA -0.871 44.158 45.100 -0.119 0.000 0.916 24 G HN 0.154 nan 8.290 nan 0.000 0.474 25 L N 1.659 122.843 121.223 -0.065 0.000 2.342 25 L HA 0.340 4.679 4.340 -0.001 0.000 0.285 25 L C -0.054 176.792 176.870 -0.039 0.000 1.095 25 L CA -0.742 54.074 54.840 -0.039 0.000 0.843 25 L CB -0.631 41.415 42.059 -0.022 0.000 1.201 25 L HN 0.405 nan 8.230 nan 0.000 0.445 26 N N 5.444 124.127 118.700 -0.028 0.000 2.487 26 N HA 0.443 5.182 4.740 -0.001 0.000 0.292 26 N C -0.727 174.800 175.510 0.028 0.000 1.108 26 N CA -0.642 52.408 53.050 0.001 0.000 0.956 26 N CB 1.506 40.016 38.487 0.038 0.000 1.176 26 N HN 0.510 nan 8.380 nan 0.000 0.484 27 R N 0.758 121.279 120.500 0.035 0.000 2.409 27 R HA 0.398 4.738 4.340 -0.001 0.000 0.313 27 R C -0.638 175.693 176.300 0.052 0.000 0.953 27 R CA -0.658 55.465 56.100 0.040 0.000 0.849 27 R CB 1.686 32.004 30.300 0.031 0.000 1.171 27 R HN 0.567 nan 8.270 nan 0.000 0.458 28 A N 1.636 124.488 122.820 0.053 0.000 2.492 28 A HA 0.074 4.393 4.320 -0.001 0.000 0.254 28 A C 1.446 179.072 177.584 0.071 0.000 1.091 28 A CA -0.087 51.985 52.037 0.059 0.000 0.768 28 A CB 0.307 19.329 19.000 0.036 0.000 1.028 28 A HN 0.898 nan 8.150 nan 0.000 0.498 29 T N -0.215 114.391 114.554 0.087 0.000 2.995 29 T HA 0.397 4.747 4.350 -0.001 0.000 0.269 29 T C 0.583 175.325 174.700 0.070 0.000 1.091 29 T CA 1.084 63.228 62.100 0.073 0.000 1.128 29 T CB -0.286 68.625 68.868 0.071 0.000 0.891 29 T HN 2.019 nan 8.240 nan 0.000 0.492 30 A N 0.351 123.237 122.820 0.110 0.000 2.590 30 A HA 0.622 4.942 4.320 -0.001 0.000 0.294 30 A C -0.327 177.370 177.584 0.188 0.000 1.046 30 A CA -0.489 51.615 52.037 0.112 0.000 0.684 30 A CB 0.899 19.912 19.000 0.021 0.000 1.279 30 A HN 0.737 nan 8.150 nan 0.000 0.415 31 T N -1.074 113.594 114.554 0.189 0.000 2.896 31 T HA 0.910 5.259 4.350 -0.001 0.000 0.297 31 T C -0.617 174.264 174.700 0.302 0.000 1.108 31 T CA -0.153 62.054 62.100 0.178 0.000 1.004 31 T CB 1.500 70.496 68.868 0.215 0.000 1.159 31 T HN 1.990 nan 8.240 nan 0.000 0.499 32 Y N -1.460 119.018 120.300 0.295 0.000 2.705 32 Y HA 0.832 5.382 4.550 -0.001 0.000 0.332 32 Y C -1.627 174.450 175.900 0.295 0.000 1.221 32 Y CA -1.464 56.809 58.100 0.288 0.000 1.059 32 Y CB 1.459 40.089 38.460 0.283 0.000 1.298 32 Y HN 0.759 nan 8.280 nan 0.000 0.459 33 K N 1.496 122.265 120.400 0.616 0.000 2.464 33 K HA 0.619 4.939 4.320 -0.001 0.000 0.253 33 K C -1.893 175.070 176.600 0.605 0.000 0.933 33 K CA -0.713 55.791 56.287 0.361 0.000 0.801 33 K CB 2.773 35.321 32.500 0.079 0.000 1.271 33 K HN 0.679 nan 8.250 nan 0.000 0.430 34 F N -1.134 119.077 119.950 0.437 0.000 2.664 34 F HA 0.728 5.255 4.527 -0.000 0.000 0.317 34 F C -0.925 175.120 175.800 0.408 0.000 1.108 34 F CA -1.589 56.664 58.000 0.421 0.000 0.957 34 F CB 0.900 40.074 39.000 0.290 0.000 1.365 34 F HN 0.421 nan 8.300 nan 0.000 0.475 35 A N 1.248 124.413 122.820 0.575 0.000 2.395 35 A HA 0.634 4.954 4.320 -0.001 0.000 0.286 35 A C 0.244 178.076 177.584 0.412 0.000 1.193 35 A CA 0.343 52.617 52.037 0.394 0.000 0.852 35 A CB -0.882 18.269 19.000 0.251 0.000 1.118 35 A HN 1.328 nan 8.150 nan 0.000 0.524 36 G N 0.552 109.521 108.800 0.282 0.000 2.552 36 G HA2 0.822 4.782 3.960 -0.001 0.000 0.324 36 G HA3 0.822 4.782 3.960 -0.001 0.000 0.324 36 G C 0.085 175.091 174.900 0.178 0.000 1.217 36 G CA -0.419 44.843 45.100 0.269 0.000 0.989 36 G HN 2.043 nan 8.290 nan 0.000 0.490 37 G N -1.093 107.805 108.800 0.164 0.000 2.453 37 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.665 37 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.665 37 G C 0.315 175.288 174.900 0.122 0.000 1.411 37 G CA 0.004 45.182 45.100 0.130 0.000 0.889 37 G HN 0.672 nan 8.290 nan 0.000 0.651 38 K N 0.447 120.907 120.400 0.101 0.000 1.985 38 K HA -0.051 4.269 4.320 -0.001 0.000 0.210 38 K C 2.803 179.445 176.600 0.070 0.000 1.047 38 K CA 1.784 58.123 56.287 0.087 0.000 0.932 38 K CB -0.315 32.236 32.500 0.086 0.000 0.716 38 K HN 0.714 nan 8.250 nan 0.000 0.439 39 G N 1.492 110.318 108.800 0.043 0.000 2.442 39 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.219 39 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.219 39 G C 1.520 176.451 174.900 0.052 0.000 1.141 39 G CA 0.807 45.920 45.100 0.021 0.000 0.763 39 G HN 0.155 nan 8.290 nan 0.000 0.554 40 I N 0.788 121.416 120.570 0.097 0.000 2.226 40 I HA -0.179 3.991 4.170 -0.001 0.000 0.245 40 I C 2.547 178.722 176.117 0.097 0.000 1.100 40 I CA 0.930 62.304 61.300 0.124 0.000 1.374 40 I CB -0.232 37.875 38.000 0.178 0.000 1.057 40 I HN 0.069 nan 8.210 nan 0.000 0.413 41 N N 0.511 119.269 118.700 0.098 0.000 2.120 41 N HA -0.132 4.608 4.740 -0.001 0.000 0.188 41 N C 1.883 177.424 175.510 0.053 0.000 1.024 41 N CA 1.152 54.249 53.050 0.078 0.000 0.852 41 N CB -0.561 37.978 38.487 0.087 0.000 1.003 41 N HN 0.138 nan 8.380 nan 0.000 0.424 42 V N 0.531 120.477 119.914 0.052 0.000 2.287 42 V HA -0.219 3.900 4.120 -0.001 0.000 0.248 42 V C 2.251 178.361 176.094 0.025 0.000 1.053 42 V CA 1.718 64.043 62.300 0.043 0.000 1.027 42 V CB -0.842 31.007 31.823 0.044 0.000 0.646 42 V HN 0.271 nan 8.190 nan 0.000 0.447 43 S N -0.765 114.947 115.700 0.020 0.000 2.383 43 S HA -0.201 4.269 4.470 -0.001 0.000 0.229 43 S C 2.111 176.714 174.600 0.004 0.000 1.030 43 S CA 1.460 59.661 58.200 0.002 0.000 1.002 43 S CB -0.331 62.868 63.200 -0.001 0.000 0.829 43 S HN 0.509 nan 8.310 nan 0.000 0.467 44 R N 0.348 120.859 120.500 0.019 0.000 2.081 44 R HA -0.043 4.297 4.340 -0.001 0.000 0.235 44 R C 2.220 178.518 176.300 -0.002 0.000 1.131 44 R CA 1.354 57.459 56.100 0.009 0.000 0.960 44 R CB -0.614 29.695 30.300 0.015 0.000 0.856 44 R HN 0.313 nan 8.270 nan 0.000 0.436 45 V N 1.492 121.408 119.914 0.003 0.000 2.379 45 V HA -0.181 3.939 4.120 -0.001 0.000 0.245 45 V C 2.389 178.481 176.094 -0.003 0.000 1.044 45 V CA 1.349 63.648 62.300 -0.002 0.000 1.036 45 V CB -0.448 31.378 31.823 0.005 0.000 0.664 45 V HN 0.252 nan 8.190 nan 0.000 0.453 46 L N -0.022 121.201 121.223 0.000 0.000 2.042 46 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 46 L C 2.642 179.502 176.870 -0.016 0.000 1.076 46 L CA 1.787 56.623 54.840 -0.006 0.000 0.749 46 L CB -0.565 41.487 42.059 -0.011 0.000 0.893 46 L HN 0.292 nan 8.230 nan 0.000 0.432 47 K N 0.095 120.484 120.400 -0.018 0.000 2.026 47 K HA -0.148 4.171 4.320 -0.001 0.000 0.208 47 K C 1.962 178.550 176.600 -0.020 0.000 1.048 47 K CA 2.021 58.295 56.287 -0.021 0.000 0.929 47 K CB -0.641 31.847 32.500 -0.020 0.000 0.713 47 K HN 0.125 nan 8.250 nan 0.000 0.439 48 T N 0.998 115.541 114.554 -0.018 0.000 2.822 48 T HA -0.135 4.214 4.350 -0.001 0.000 0.270 48 T C 1.294 175.983 174.700 -0.018 0.000 1.064 48 T CA 1.494 63.582 62.100 -0.019 0.000 1.131 48 T CB -0.135 68.721 68.868 -0.020 0.000 0.858 48 T HN 0.159 nan 8.240 nan 0.000 0.483 49 L N 0.452 121.665 121.223 -0.017 0.000 2.607 49 L HA 0.180 4.520 4.340 -0.001 0.000 0.228 49 L C 0.091 176.951 176.870 -0.018 0.000 1.123 49 L CA 0.010 54.840 54.840 -0.016 0.000 0.890 49 L CB 0.021 42.072 42.059 -0.013 0.000 1.103 49 L HN 0.085 nan 8.230 nan 0.000 0.468 50 D N 0.102 120.490 120.400 -0.020 0.000 2.873 50 D HA -0.116 4.523 4.640 -0.001 0.000 0.228 50 D C -0.593 175.691 176.300 -0.025 0.000 1.122 50 D CA 0.393 54.380 54.000 -0.022 0.000 0.758 50 D CB -1.259 39.529 40.800 -0.020 0.000 1.094 50 D HN 0.019 nan 8.370 nan 0.000 0.434 51 V N 0.851 120.748 119.914 -0.028 0.000 2.483 51 V HA 0.206 4.326 4.120 -0.001 0.000 0.297 51 V C 0.555 176.621 176.094 -0.047 0.000 1.027 51 V CA -0.904 61.375 62.300 -0.034 0.000 0.855 51 V CB 2.298 34.106 31.823 -0.026 0.000 0.995 51 V HN -0.068 nan 8.190 nan 0.000 0.424 52 E N 2.832 122.995 120.200 -0.062 0.000 2.404 52 E HA 0.524 4.873 4.350 -0.001 0.000 0.261 52 E C 0.120 176.650 176.600 -0.115 0.000 1.074 52 E CA 0.057 56.407 56.400 -0.084 0.000 0.917 52 E CB 1.474 31.119 29.700 -0.091 0.000 0.965 52 E HN 0.892 nan 8.360 nan 0.000 0.433 53 S N -0.096 115.523 115.700 -0.135 0.000 2.578 53 S HA 0.453 4.923 4.470 -0.001 0.000 0.272 53 S C -0.939 173.553 174.600 -0.180 0.000 1.145 53 S CA -0.971 57.119 58.200 -0.184 0.000 0.835 53 S CB 1.511 64.638 63.200 -0.123 0.000 1.104 53 S HN 0.223 nan 8.310 nan 0.000 0.458 54 T N 1.887 116.307 114.554 -0.224 0.000 2.812 54 T HA 0.758 5.108 4.350 -0.001 0.000 0.282 54 T C 0.059 174.681 174.700 -0.130 0.000 0.990 54 T CA -0.268 61.741 62.100 -0.152 0.000 0.960 54 T CB 1.339 70.153 68.868 -0.091 0.000 0.948 54 T HN 1.197 nan 8.240 nan 0.000 0.438 55 A N 4.632 127.311 122.820 -0.235 0.000 2.404 55 A HA 0.640 4.960 4.320 -0.001 0.000 0.273 55 A C -0.032 177.151 177.584 -0.669 0.000 1.144 55 A CA -0.303 51.512 52.037 -0.370 0.000 0.806 55 A CB -0.170 18.619 19.000 -0.351 0.000 1.080 55 A HN 0.838 nan 8.150 nan 0.000 0.509 56 L N 2.166 123.128 121.223 -0.434 0.000 2.304 56 L HA 0.872 5.212 4.340 -0.001 0.000 0.268 56 L C 0.905 177.625 176.870 -0.249 0.000 1.010 56 L CA -0.080 54.506 54.840 -0.423 0.000 0.813 56 L CB 1.830 43.717 42.059 -0.286 0.000 1.315 56 L HN 1.084 nan 8.230 nan 0.000 0.445 57 G N -0.074 108.597 108.800 -0.215 0.000 2.280 57 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.277 57 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.277 57 G C -1.653 173.100 174.900 -0.245 0.000 1.288 57 G CA -0.908 44.044 45.100 -0.246 0.000 1.075 57 G HN 0.286 nan 8.290 nan 0.000 0.480 58 F N 1.273 121.396 119.950 0.289 0.000 2.467 58 F HA 0.784 5.310 4.527 -0.001 0.000 0.336 58 F C 0.705 176.446 175.800 -0.097 0.000 1.123 58 F CA 0.037 58.115 58.000 0.129 0.000 0.964 58 F CB 2.339 41.406 39.000 0.111 0.000 1.136 58 F HN 0.905 nan 8.300 nan 0.000 0.447 59 A N 1.959 124.805 122.820 0.042 0.000 2.435 59 A HA 0.970 5.289 4.320 -0.001 0.000 0.304 59 A C -0.583 176.995 177.584 -0.011 0.000 1.064 59 A CA -0.581 51.382 52.037 -0.124 0.000 0.727 59 A CB 1.700 20.477 19.000 -0.372 0.000 1.284 59 A HN 1.006 nan 8.150 nan 0.000 0.415 60 G N -0.637 108.141 108.800 -0.037 0.000 2.720 60 G HA2 0.763 4.723 3.960 -0.001 0.000 0.295 60 G HA3 0.763 4.723 3.960 -0.001 0.000 0.295 60 G C 0.212 175.069 174.900 -0.072 0.000 1.437 60 G CA 0.418 45.494 45.100 -0.039 0.000 0.886 60 G HN 2.403 nan 8.290 nan 0.000 0.509 61 G N -0.374 108.343 108.800 -0.139 0.000 2.601 61 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.261 61 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.261 61 G C 0.648 175.385 174.900 -0.272 0.000 1.289 61 G CA 0.681 45.643 45.100 -0.231 0.000 0.920 61 G HN 0.995 nan 8.290 nan 0.000 0.571 62 F N 1.261 121.221 119.950 0.017 0.000 2.335 62 F HA 0.180 4.707 4.527 -0.001 0.000 0.296 62 F C 0.401 176.228 175.800 0.046 0.000 1.091 62 F CA 1.520 59.538 58.000 0.031 0.000 1.399 62 F CB -1.181 37.831 39.000 0.019 0.000 1.067 62 F HN 0.254 nan 8.300 nan 0.000 0.520 63 P HA -0.142 nan 4.420 nan 0.000 0.217 63 P C 1.839 179.202 177.300 0.106 0.000 1.148 63 P CA 1.892 65.043 63.100 0.085 0.000 0.828 63 P CB -0.291 31.417 31.700 0.013 0.000 0.783 64 G N 0.221 109.047 108.800 0.043 0.000 2.414 64 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.215 64 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.215 64 G C 1.510 176.431 174.900 0.036 0.000 1.188 64 G CA 0.580 45.669 45.100 -0.018 0.000 0.783 64 G HN 0.156 nan 8.290 nan 0.000 0.537 65 K N 0.282 120.731 120.400 0.082 0.000 2.074 65 K HA -0.121 4.198 4.320 -0.001 0.000 0.209 65 K C 2.113 178.809 176.600 0.160 0.000 1.048 65 K CA 1.011 57.374 56.287 0.125 0.000 0.926 65 K CB -0.851 31.760 32.500 0.185 0.000 0.713 65 K HN 0.409 nan 8.250 nan 0.000 0.444 66 F N 2.018 122.011 119.950 0.072 0.000 2.120 66 F HA -0.208 4.319 4.527 -0.001 0.000 0.300 66 F C 2.107 177.944 175.800 0.060 0.000 1.095 66 F CA 1.352 59.390 58.000 0.063 0.000 1.249 66 F CB -0.206 38.822 39.000 0.047 0.000 0.995 66 F HN -0.104 nan 8.300 nan 0.000 0.480 67 I N 0.139 120.793 120.570 0.141 0.000 2.226 67 I HA -0.315 3.855 4.170 -0.001 0.000 0.245 67 I C 2.312 178.450 176.117 0.035 0.000 1.100 67 I CA 1.513 62.841 61.300 0.047 0.000 1.374 67 I CB -0.507 37.504 38.000 0.019 0.000 1.057 67 I HN 0.188 nan 8.210 nan 0.000 0.413 68 I N 0.684 121.301 120.570 0.078 0.000 2.179 68 I HA -0.286 3.884 4.170 -0.001 0.000 0.242 68 I C 2.025 178.159 176.117 0.028 0.000 1.088 68 I CA 1.431 62.808 61.300 0.128 0.000 1.357 68 I CB -0.574 37.516 38.000 0.151 0.000 1.051 68 I HN 0.179 nan 8.210 nan 0.000 0.409 69 D N 0.527 120.909 120.400 -0.031 0.000 2.144 69 D HA -0.137 4.503 4.640 -0.001 0.000 0.199 69 D C 2.246 178.462 176.300 -0.140 0.000 0.984 69 D CA 1.445 55.403 54.000 -0.070 0.000 0.834 69 D CB -0.469 40.295 40.800 -0.060 0.000 0.955 69 D HN 0.230 nan 8.370 nan 0.000 0.465 70 T N 0.910 115.295 114.554 -0.282 0.000 2.708 70 T HA -0.080 4.269 4.350 -0.001 0.000 0.266 70 T C 2.150 176.788 174.700 -0.103 0.000 1.037 70 T CA 0.634 62.563 62.100 -0.284 0.000 1.146 70 T CB -0.327 68.247 68.868 -0.490 0.000 0.865 70 T HN 0.116 nan 8.240 nan 0.000 0.435 71 L N 1.090 122.288 121.223 -0.040 0.000 2.017 71 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 71 L C 2.622 179.488 176.870 -0.007 0.000 1.073 71 L CA 1.092 55.939 54.840 0.011 0.000 0.745 71 L CB -0.677 41.425 42.059 0.072 0.000 0.894 71 L HN 0.230 nan 8.230 nan 0.000 0.432 72 N N 0.342 119.036 118.700 -0.011 0.000 2.104 72 N HA -0.176 4.564 4.740 -0.001 0.000 0.190 72 N C 1.565 177.063 175.510 -0.020 0.000 1.024 72 N CA 1.286 54.328 53.050 -0.013 0.000 0.853 72 N CB -0.602 37.882 38.487 -0.006 0.000 1.008 72 N HN 0.324 nan 8.380 nan 0.000 0.424 73 N N 0.133 118.814 118.700 -0.032 0.000 2.289 73 N HA -0.067 4.672 4.740 -0.001 0.000 0.184 73 N C 1.344 176.839 175.510 -0.024 0.000 1.016 73 N CA 0.549 53.581 53.050 -0.029 0.000 0.872 73 N CB -0.362 38.101 38.487 -0.040 0.000 0.973 73 N HN 0.085 nan 8.380 nan 0.000 0.433 74 S N -0.465 115.221 115.700 -0.024 0.000 2.593 74 S HA 0.361 4.830 4.470 -0.001 0.000 0.217 74 S C 0.630 175.218 174.600 -0.019 0.000 0.966 74 S CA 0.430 58.618 58.200 -0.019 0.000 0.914 74 S CB -0.255 62.937 63.200 -0.014 0.000 0.776 74 S HN 0.433 nan 8.310 nan 0.000 0.523 75 A N 0.359 123.167 122.820 -0.020 0.000 2.872 75 A HA -0.179 4.141 4.320 -0.001 0.000 0.273 75 A C 0.079 177.647 177.584 -0.027 0.000 1.442 75 A CA 0.776 52.800 52.037 -0.022 0.000 0.801 75 A CB -2.520 16.466 19.000 -0.022 0.000 1.031 75 A HN 0.533 nan 8.150 nan 0.000 0.582 76 I N 0.195 120.750 120.570 -0.024 0.000 2.378 76 I HA 0.289 4.458 4.170 -0.001 0.000 0.291 76 I C 0.718 176.813 176.117 -0.038 0.000 0.992 76 I CA -0.509 60.772 61.300 -0.032 0.000 1.154 76 I CB 1.570 39.557 38.000 -0.020 0.000 1.315 76 I HN 0.441 nan 8.210 nan 0.000 0.448 77 Q N 3.995 123.759 119.800 -0.060 0.000 2.368 77 Q HA 0.483 4.823 4.340 -0.001 0.000 0.237 77 Q C -0.291 175.640 176.000 -0.115 0.000 0.987 77 Q CA -0.357 55.403 55.803 -0.071 0.000 0.896 77 Q CB 1.491 30.184 28.738 -0.075 0.000 1.241 77 Q HN 0.787 nan 8.270 nan 0.000 0.485 78 S N 0.466 116.083 115.700 -0.138 0.000 2.556 78 S HA 0.522 4.991 4.470 -0.001 0.000 0.271 78 S C -0.945 173.500 174.600 -0.257 0.000 1.135 78 S CA -0.930 57.084 58.200 -0.310 0.000 0.858 78 S CB 1.580 64.581 63.200 -0.332 0.000 1.114 78 S HN 0.598 nan 8.310 nan 0.000 0.468 79 N N 0.765 119.227 118.700 -0.396 0.000 2.651 79 N HA 0.357 5.096 4.740 -0.001 0.000 0.277 79 N C -1.669 173.706 175.510 -0.225 0.000 1.787 79 N CA -0.521 52.404 53.050 -0.209 0.000 0.818 79 N CB -0.124 38.282 38.487 -0.136 0.000 1.316 79 N HN 0.636 nan 8.380 nan 0.000 0.503 80 F N 0.803 120.721 119.950 -0.054 0.000 2.506 80 F HA 0.241 4.768 4.527 -0.001 0.000 0.351 80 F C 1.284 177.050 175.800 -0.057 0.000 1.136 80 F CA -0.292 57.663 58.000 -0.075 0.000 1.298 80 F CB 0.739 39.722 39.000 -0.027 0.000 1.145 80 F HN 0.051 nan 8.300 nan 0.000 0.593 81 I N 2.572 123.230 120.570 0.148 0.000 2.379 81 I HA 0.027 4.196 4.170 -0.001 0.000 0.290 81 I C 0.406 176.650 176.117 0.211 0.000 1.063 81 I CA -0.183 61.201 61.300 0.140 0.000 1.351 81 I CB 0.479 38.575 38.000 0.159 0.000 1.410 81 I HN 0.643 nan 8.210 nan 0.000 0.505 82 E N 6.361 126.645 120.200 0.139 0.000 2.328 82 E HA 0.235 4.585 4.350 -0.001 0.000 0.265 82 E C -0.584 176.080 176.600 0.107 0.000 1.057 82 E CA -0.253 56.207 56.400 0.100 0.000 0.916 82 E CB 0.841 30.572 29.700 0.051 0.000 0.993 82 E HN 0.506 nan 8.360 nan 0.000 0.446 83 V N 1.778 121.750 119.914 0.096 0.000 2.975 83 V HA 0.294 4.414 4.120 -0.001 0.000 0.318 83 V C 0.430 176.535 176.094 0.020 0.000 1.077 83 V CA -0.623 61.712 62.300 0.058 0.000 1.000 83 V CB 1.838 33.685 31.823 0.041 0.000 1.066 83 V HN 0.605 nan 8.190 nan 0.000 0.452 84 D N 0.353 120.762 120.400 0.016 0.000 2.349 84 D HA 0.160 4.799 4.640 -0.001 0.000 0.215 84 D C 0.487 176.791 176.300 0.006 0.000 1.016 84 D CA 0.696 54.702 54.000 0.011 0.000 0.870 84 D CB 0.561 41.377 40.800 0.026 0.000 0.917 84 D HN 0.793 nan 8.370 nan 0.000 0.524 85 E N 0.585 120.792 120.200 0.011 0.000 2.320 85 E HA 0.212 4.561 4.350 -0.001 0.000 0.264 85 E C -0.866 175.733 176.600 -0.002 0.000 0.923 85 E CA -0.882 55.523 56.400 0.009 0.000 0.796 85 E CB 1.468 31.186 29.700 0.029 0.000 1.262 85 E HN -0.165 nan 8.360 nan 0.000 0.428 86 D N 1.553 121.953 120.400 -0.000 0.000 2.425 86 D HA 0.044 4.684 4.640 -0.001 0.000 0.247 86 D C -0.424 175.874 176.300 -0.003 0.000 1.147 86 D CA 0.427 54.425 54.000 -0.003 0.000 0.879 86 D CB 0.625 41.430 40.800 0.009 0.000 1.179 86 D HN 0.163 nan 8.370 nan 0.000 0.456 87 T N 2.400 116.948 114.554 -0.010 0.000 2.946 87 T HA 0.017 4.366 4.350 -0.001 0.000 0.312 87 T C 0.844 175.538 174.700 -0.010 0.000 1.066 87 T CA -0.101 61.991 62.100 -0.013 0.000 1.138 87 T CB 0.216 69.062 68.868 -0.037 0.000 1.014 87 T HN 0.325 nan 8.240 nan 0.000 0.544 88 R N 2.596 123.094 120.500 -0.003 0.000 2.641 88 R HA 0.415 4.755 4.340 -0.001 0.000 0.269 88 R C -0.576 175.709 176.300 -0.026 0.000 1.074 88 R CA -0.377 55.719 56.100 -0.007 0.000 1.133 88 R CB 0.276 30.580 30.300 0.007 0.000 1.029 88 R HN 0.539 nan 8.270 nan 0.000 0.488 89 I N 2.436 122.986 120.570 -0.034 0.000 2.382 89 I HA 0.214 4.384 4.170 -0.001 0.000 0.285 89 I C -0.721 175.381 176.117 -0.024 0.000 1.007 89 I CA -1.005 60.264 61.300 -0.051 0.000 1.142 89 I CB 1.456 39.410 38.000 -0.076 0.000 1.289 89 I HN 0.578 nan 8.210 nan 0.000 0.453 90 N N 5.383 124.062 118.700 -0.035 0.000 2.498 90 N HA 0.425 5.165 4.740 -0.001 0.000 0.287 90 N C -0.639 174.841 175.510 -0.050 0.000 1.097 90 N CA -0.379 52.648 53.050 -0.038 0.000 0.973 90 N CB 2.278 40.740 38.487 -0.043 0.000 1.153 90 N HN 0.178 nan 8.380 nan 0.000 0.472 91 V N 2.560 122.434 119.914 -0.067 0.000 2.435 91 V HA 0.364 4.483 4.120 -0.001 0.000 0.290 91 V C -0.167 175.816 176.094 -0.185 0.000 1.030 91 V CA -0.700 61.524 62.300 -0.126 0.000 0.881 91 V CB 1.322 33.075 31.823 -0.116 0.000 0.983 91 V HN 0.424 nan 8.190 nan 0.000 0.445 92 K N 6.011 126.255 120.400 -0.260 0.000 2.425 92 K HA 0.534 4.853 4.320 -0.001 0.000 0.259 92 K C -1.081 175.297 176.600 -0.370 0.000 0.978 92 K CA -0.362 55.764 56.287 -0.268 0.000 0.883 92 K CB 2.116 34.481 32.500 -0.226 0.000 1.110 92 K HN 0.520 nan 8.250 nan 0.000 0.436 93 L N 3.545 124.548 121.223 -0.367 0.000 2.268 93 L HA 0.308 4.648 4.340 -0.001 0.000 0.289 93 L C 0.255 176.886 176.870 -0.399 0.000 1.064 93 L CA -0.368 54.215 54.840 -0.429 0.000 0.824 93 L CB 0.375 42.103 42.059 -0.550 0.000 1.202 93 L HN 0.256 nan 8.230 nan 0.000 0.433 94 K N 3.365 123.482 120.400 -0.473 0.000 2.300 94 K HA 0.351 4.671 4.320 -0.001 0.000 0.264 94 K C -0.129 176.317 176.600 -0.256 0.000 1.083 94 K CA -0.275 55.742 56.287 -0.450 0.000 0.958 94 K CB 1.306 33.297 32.500 -0.848 0.000 1.318 94 K HN 0.529 nan 8.250 nan 0.000 0.448 95 T N -0.111 114.357 114.554 -0.143 0.000 3.160 95 T HA 0.126 4.476 4.350 -0.001 0.000 0.251 95 T C 1.649 176.349 174.700 -0.000 0.000 1.088 95 T CA -0.075 62.008 62.100 -0.027 0.000 1.119 95 T CB -0.024 68.851 68.868 0.012 0.000 2.590 95 T HN 0.598 nan 8.240 nan 0.000 0.482 96 G N -0.051 108.759 108.800 0.017 0.000 2.430 96 G HA2 0.083 4.043 3.960 -0.001 0.000 0.216 96 G HA3 0.083 4.043 3.960 -0.001 0.000 0.216 96 G C 0.528 175.426 174.900 -0.002 0.000 1.146 96 G CA 0.424 45.535 45.100 0.019 0.000 0.793 96 G HN 0.403 nan 8.290 nan 0.000 0.537 97 Q N 0.102 119.891 119.800 -0.019 0.000 2.205 97 Q HA 0.513 4.852 4.340 -0.001 0.000 0.249 97 Q C -0.745 175.202 176.000 -0.088 0.000 0.948 97 Q CA -0.209 55.570 55.803 -0.040 0.000 0.895 97 Q CB 1.605 30.325 28.738 -0.030 0.000 1.249 97 Q HN 0.301 nan 8.270 nan 0.000 0.458 98 E N 0.916 121.065 120.200 -0.085 0.000 2.114 98 E HA 0.356 4.706 4.350 -0.001 0.000 0.266 98 E C -1.039 175.485 176.600 -0.126 0.000 0.896 98 E CA -0.438 55.892 56.400 -0.117 0.000 0.750 98 E CB 1.462 31.116 29.700 -0.077 0.000 1.121 98 E HN 0.359 nan 8.360 nan 0.000 0.413 99 T N 3.099 117.541 114.554 -0.187 0.000 2.833 99 T HA 0.198 4.548 4.350 -0.001 0.000 0.297 99 T C -0.368 174.219 174.700 -0.187 0.000 1.015 99 T CA -0.670 61.314 62.100 -0.193 0.000 0.963 99 T CB 0.980 69.673 68.868 -0.292 0.000 0.955 99 T HN 0.307 nan 8.240 nan 0.000 0.449 100 E N 2.698 122.824 120.200 -0.124 0.000 2.249 100 E HA 0.462 4.811 4.350 -0.001 0.000 0.280 100 E C -0.496 176.050 176.600 -0.091 0.000 1.016 100 E CA -0.585 55.753 56.400 -0.104 0.000 0.830 100 E CB 1.595 31.259 29.700 -0.060 0.000 1.081 100 E HN 0.528 nan 8.360 nan 0.000 0.395 101 I N 3.073 123.590 120.570 -0.089 0.000 2.466 101 I HA 0.209 4.379 4.170 -0.001 0.000 0.279 101 I C -0.769 175.324 176.117 -0.041 0.000 1.033 101 I CA -0.729 60.534 61.300 -0.061 0.000 1.123 101 I CB 1.022 38.983 38.000 -0.065 0.000 1.237 101 I HN 0.289 nan 8.210 nan 0.000 0.460 102 N N 4.520 123.206 118.700 -0.023 0.000 2.455 102 N HA 0.632 5.372 4.740 -0.001 0.000 0.280 102 N C -0.239 175.270 175.510 -0.001 0.000 1.055 102 N CA -0.221 52.824 53.050 -0.009 0.000 0.961 102 N CB 1.790 40.279 38.487 0.004 0.000 1.121 102 N HN 0.667 nan 8.380 nan 0.000 0.476 103 A N 2.770 125.591 122.820 0.001 0.000 2.264 103 A HA 0.716 5.036 4.320 -0.001 0.000 0.304 103 A C -2.204 175.388 177.584 0.012 0.000 1.100 103 A CA -1.176 50.864 52.037 0.005 0.000 0.839 103 A CB -0.038 18.963 19.000 0.001 0.000 1.121 103 A HN 0.489 nan 8.150 nan 0.000 0.496 104 P HA 0.345 nan 4.420 nan 0.000 0.272 104 P C 0.503 177.813 177.300 0.018 0.000 1.230 104 P CA 0.037 63.145 63.100 0.015 0.000 0.788 104 P CB 0.448 32.155 31.700 0.011 0.000 0.949 105 G N 1.385 110.198 108.800 0.021 0.000 2.653 105 G HA2 0.343 4.302 3.960 -0.001 0.000 0.265 105 G HA3 0.343 4.302 3.960 -0.001 0.000 0.265 105 G C -2.259 172.647 174.900 0.010 0.000 1.237 105 G CA -0.920 44.192 45.100 0.020 0.000 0.946 105 G HN 0.402 nan 8.290 nan 0.000 0.522 106 P HA 0.041 nan 4.420 nan 0.000 0.271 106 P C -0.597 176.699 177.300 -0.007 0.000 1.233 106 P CA -0.097 63.007 63.100 0.007 0.000 0.789 106 P CB 0.482 32.181 31.700 -0.002 0.000 0.951 107 H N 0.989 120.021 119.070 -0.063 0.000 2.848 107 H HA 0.317 4.872 4.556 -0.001 0.000 0.317 107 H C -0.396 174.862 175.328 -0.117 0.000 1.046 107 H CA 0.315 56.312 56.048 -0.085 0.000 1.470 107 H CB -0.534 29.189 29.762 -0.065 0.000 1.483 107 H HN 0.182 nan 8.280 nan 0.000 0.548 108 I N 5.376 125.510 120.570 -0.728 0.000 2.389 108 I HA 0.170 4.339 4.170 -0.001 0.000 0.288 108 I C 0.530 176.223 176.117 -0.708 0.000 0.999 108 I CA -0.731 60.190 61.300 -0.631 0.000 1.129 108 I CB 1.641 39.197 38.000 -0.741 0.000 1.288 108 I HN 0.717 nan 8.210 nan 0.000 0.444 109 T N 1.092 115.408 114.554 -0.397 0.000 2.766 109 T HA 0.147 4.496 4.350 -0.001 0.000 0.295 109 T C 1.136 175.765 174.700 -0.118 0.000 1.024 109 T CA -0.553 61.433 62.100 -0.189 0.000 1.018 109 T CB 1.155 70.007 68.868 -0.025 0.000 1.002 109 T HN 0.507 nan 8.240 nan 0.000 0.532 110 S N 0.343 116.018 115.700 -0.042 0.000 2.387 110 S HA -0.058 4.412 4.470 -0.001 0.000 0.226 110 S C 2.285 176.936 174.600 0.085 0.000 1.026 110 S CA 1.210 59.421 58.200 0.019 0.000 0.972 110 S CB -0.786 62.420 63.200 0.010 0.000 0.814 110 S HN 0.867 nan 8.310 nan 0.000 0.477 111 T N 2.394 116.979 114.554 0.051 0.000 2.720 111 T HA -0.144 4.205 4.350 -0.001 0.000 0.268 111 T C 1.928 176.673 174.700 0.074 0.000 1.037 111 T CA 1.363 63.496 62.100 0.054 0.000 1.144 111 T CB -0.257 68.632 68.868 0.036 0.000 0.864 111 T HN 0.428 nan 8.240 nan 0.000 0.444 112 Q N -0.414 119.435 119.800 0.082 0.000 2.079 112 Q HA -0.007 4.332 4.340 -0.001 0.000 0.200 112 Q C 1.968 178.138 176.000 0.284 0.000 0.974 112 Q CA 1.284 57.175 55.803 0.147 0.000 0.840 112 Q CB -0.289 28.507 28.738 0.097 0.000 0.898 112 Q HN 0.516 nan 8.270 nan 0.000 0.430 113 F N 1.753 121.761 119.950 0.096 0.000 2.161 113 F HA -0.206 4.321 4.527 -0.001 0.000 0.300 113 F C 1.730 177.607 175.800 0.127 0.000 1.089 113 F CA 1.577 59.689 58.000 0.187 0.000 1.282 113 F CB 0.070 39.067 39.000 -0.005 0.000 1.010 113 F HN 0.048 nan 8.300 nan 0.000 0.485 114 E N -0.204 120.040 120.200 0.074 0.000 2.085 114 E HA -0.287 4.062 4.350 -0.001 0.000 0.194 114 E C 2.191 178.737 176.600 -0.091 0.000 0.994 114 E CA 1.628 58.011 56.400 -0.028 0.000 0.801 114 E CB -0.282 29.442 29.700 0.038 0.000 0.743 114 E HN 0.587 nan 8.360 nan 0.000 0.453 115 Q N 0.134 119.914 119.800 -0.033 0.000 2.096 115 Q HA -0.211 4.129 4.340 -0.001 0.000 0.204 115 Q C 2.318 178.243 176.000 -0.124 0.000 0.982 115 Q CA 1.132 56.906 55.803 -0.047 0.000 0.850 115 Q CB -0.176 28.570 28.738 0.014 0.000 0.901 115 Q HN 0.222 nan 8.270 nan 0.000 0.422 116 L N 0.577 121.695 121.223 -0.175 0.000 2.017 116 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 116 L C 1.933 178.599 176.870 -0.340 0.000 1.073 116 L CA 1.624 56.284 54.840 -0.300 0.000 0.745 116 L CB -0.511 41.316 42.059 -0.387 0.000 0.894 116 L HN 0.195 nan 8.230 nan 0.000 0.432 117 L N -0.702 120.270 121.223 -0.419 0.000 2.079 117 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 117 L C 2.637 179.380 176.870 -0.212 0.000 1.081 117 L CA 1.496 56.141 54.840 -0.324 0.000 0.752 117 L CB -0.685 41.190 42.059 -0.306 0.000 0.896 117 L HN 0.422 nan 8.230 nan 0.000 0.433 118 Q N 0.270 119.963 119.800 -0.177 0.000 2.170 118 Q HA -0.216 4.123 4.340 -0.001 0.000 0.203 118 Q C 2.144 178.052 176.000 -0.154 0.000 0.976 118 Q CA 1.557 57.280 55.803 -0.132 0.000 0.858 118 Q CB -0.029 28.650 28.738 -0.097 0.000 0.907 118 Q HN 0.486 nan 8.270 nan 0.000 0.433 119 Q N -0.686 118.996 119.800 -0.197 0.000 2.123 119 Q HA -0.081 4.259 4.340 -0.001 0.000 0.199 119 Q C 1.732 177.553 176.000 -0.298 0.000 0.966 119 Q CA 1.107 56.763 55.803 -0.246 0.000 0.845 119 Q CB 0.042 28.609 28.738 -0.284 0.000 0.907 119 Q HN 0.430 nan 8.270 nan 0.000 0.439 120 I N 0.947 121.351 120.570 -0.277 0.000 2.394 120 I HA -0.194 3.975 4.170 -0.001 0.000 0.251 120 I C 1.796 177.803 176.117 -0.183 0.000 1.136 120 I CA 1.303 62.449 61.300 -0.256 0.000 1.425 120 I CB -0.786 37.084 38.000 -0.216 0.000 1.079 120 I HN 0.143 nan 8.210 nan 0.000 0.425 121 K N 0.944 121.252 120.400 -0.153 0.000 2.280 121 K HA -0.114 4.206 4.320 -0.001 0.000 0.202 121 K C 1.224 177.767 176.600 -0.095 0.000 1.047 121 K CA 0.826 57.050 56.287 -0.106 0.000 0.942 121 K CB -0.054 32.393 32.500 -0.089 0.000 0.739 121 K HN 0.338 nan 8.250 nan 0.000 0.457 122 N N 0.923 119.548 118.700 -0.123 0.000 2.270 122 N HA -0.031 4.709 4.740 -0.001 0.000 0.198 122 N C -0.005 175.454 175.510 -0.084 0.000 1.117 122 N CA 0.344 53.336 53.050 -0.096 0.000 0.845 122 N CB 0.418 38.845 38.487 -0.100 0.000 0.980 122 N HN 0.259 nan 8.380 nan 0.000 0.486 123 T N -0.780 113.714 114.554 -0.101 0.000 2.828 123 T HA 0.383 4.733 4.350 -0.001 0.000 0.290 123 T C 0.799 175.499 174.700 -0.000 0.000 1.019 123 T CA -0.455 61.620 62.100 -0.041 0.000 1.031 123 T CB 1.507 70.342 68.868 -0.054 0.000 1.001 123 T HN 0.148 nan 8.240 nan 0.000 0.531 124 T N -2.066 112.509 114.554 0.034 0.000 2.888 124 T HA 0.467 4.817 4.350 -0.001 0.000 0.288 124 T C 1.253 175.974 174.700 0.036 0.000 1.063 124 T CA -0.770 61.347 62.100 0.029 0.000 1.010 124 T CB 1.294 70.180 68.868 0.029 0.000 1.214 124 T HN 0.392 nan 8.240 nan 0.000 0.533 125 S N -0.229 115.489 115.700 0.030 0.000 2.440 125 S HA -0.078 4.391 4.470 -0.001 0.000 0.238 125 S C 1.593 176.214 174.600 0.035 0.000 1.010 125 S CA 1.191 59.411 58.200 0.033 0.000 0.972 125 S CB -0.443 62.774 63.200 0.028 0.000 0.774 125 S HN 0.757 nan 8.310 nan 0.000 0.501 126 E N 0.410 120.630 120.200 0.033 0.000 2.481 126 E HA 0.012 4.362 4.350 -0.001 0.000 0.195 126 E C -0.390 176.228 176.600 0.031 0.000 1.047 126 E CA 0.120 56.536 56.400 0.027 0.000 0.867 126 E CB 0.199 29.910 29.700 0.018 0.000 0.858 126 E HN 0.424 nan 8.360 nan 0.000 0.513 127 D N 0.189 120.620 120.400 0.052 0.000 2.283 127 D HA 0.274 4.914 4.640 -0.001 0.000 0.248 127 D C -0.037 176.304 176.300 0.069 0.000 1.072 127 D CA -0.059 53.985 54.000 0.074 0.000 0.929 127 D CB 1.316 42.221 40.800 0.174 0.000 1.182 127 D HN -0.052 nan 8.370 nan 0.000 0.433 128 I N 0.844 121.450 120.570 0.060 0.000 2.406 128 I HA 0.266 4.436 4.170 -0.001 0.000 0.290 128 I C -0.586 175.583 176.117 0.087 0.000 0.999 128 I CA -1.001 60.331 61.300 0.053 0.000 1.124 128 I CB 1.913 39.930 38.000 0.030 0.000 1.289 128 I HN -0.126 nan 8.210 nan 0.000 0.441 129 V N 7.312 127.263 119.914 0.062 0.000 2.357 129 V HA 0.439 4.559 4.120 -0.001 0.000 0.284 129 V C -0.053 176.033 176.094 -0.014 0.000 1.018 129 V CA -0.414 61.916 62.300 0.049 0.000 0.841 129 V CB 1.687 33.515 31.823 0.008 0.000 0.991 129 V HN 0.474 nan 8.190 nan 0.000 0.437 130 I N 5.484 126.040 120.570 -0.023 0.000 2.330 130 I HA 0.462 4.631 4.170 -0.001 0.000 0.289 130 I C -0.478 175.594 176.117 -0.076 0.000 1.001 130 I CA -0.594 60.674 61.300 -0.053 0.000 1.193 130 I CB 1.749 39.729 38.000 -0.033 0.000 1.345 130 I HN 0.279 nan 8.210 nan 0.000 0.461 131 V N 5.766 125.643 119.914 -0.061 0.000 2.378 131 V HA 0.815 4.934 4.120 -0.001 0.000 0.288 131 V C 0.037 176.167 176.094 0.060 0.000 1.016 131 V CA -0.468 61.750 62.300 -0.136 0.000 0.840 131 V CB 1.308 32.983 31.823 -0.246 0.000 0.994 131 V HN 0.824 nan 8.190 nan 0.000 0.431 132 A N 3.598 126.403 122.820 -0.025 0.000 2.427 132 A HA 1.029 5.349 4.320 -0.001 0.000 0.298 132 A C -0.017 177.631 177.584 0.106 0.000 1.036 132 A CA 0.030 52.138 52.037 0.118 0.000 0.701 132 A CB 1.763 20.803 19.000 0.067 0.000 1.250 132 A HN 1.975 nan 8.150 nan 0.000 0.412 133 G N 0.122 109.074 108.800 0.253 0.000 2.347 133 G HA2 0.437 4.397 3.960 -0.001 0.000 0.477 133 G HA3 0.437 4.397 3.960 -0.001 0.000 0.477 133 G C -0.435 174.679 174.900 0.358 0.000 1.349 133 G CA -0.335 44.909 45.100 0.239 0.000 1.000 133 G HN 1.238 nan 8.290 nan 0.000 0.605 134 S N -1.187 114.676 115.700 0.272 0.000 2.576 134 S HA 0.477 4.947 4.470 -0.001 0.000 0.276 134 S C 0.659 175.470 174.600 0.351 0.000 1.339 134 S CA -0.435 57.918 58.200 0.255 0.000 1.039 134 S CB 1.499 64.791 63.200 0.153 0.000 0.902 134 S HN 1.015 nan 8.310 nan 0.000 0.516 135 V N 5.791 125.872 119.914 0.279 0.000 2.408 135 V HA 0.232 4.352 4.120 -0.001 0.000 0.267 135 V C -1.715 174.403 176.094 0.040 0.000 1.047 135 V CA -1.659 60.733 62.300 0.154 0.000 0.937 135 V CB 0.295 32.150 31.823 0.052 0.000 0.999 135 V HN 0.717 nan 8.190 nan 0.000 0.472 136 P HA 0.078 nan 4.420 nan 0.000 0.267 136 P C 0.980 178.218 177.300 -0.103 0.000 1.200 136 P CA -0.023 63.059 63.100 -0.030 0.000 0.772 136 P CB 0.742 32.419 31.700 -0.038 0.000 0.855 137 S N 0.926 116.583 115.700 -0.072 0.000 2.419 137 S HA -0.167 4.303 4.470 -0.001 0.000 0.233 137 S C 1.677 176.207 174.600 -0.116 0.000 1.016 137 S CA 1.326 59.480 58.200 -0.076 0.000 0.974 137 S CB -1.191 61.987 63.200 -0.037 0.000 0.786 137 S HN 0.609 nan 8.310 nan 0.000 0.492 138 S N 1.700 117.309 115.700 -0.151 0.000 2.527 138 S HA 0.247 4.717 4.470 -0.001 0.000 0.222 138 S C 0.791 175.189 174.600 -0.337 0.000 0.985 138 S CA -0.184 57.885 58.200 -0.217 0.000 0.921 138 S CB -0.941 62.069 63.200 -0.318 0.000 0.772 138 S HN 0.801 nan 8.310 nan 0.000 0.529 139 I N -1.596 118.743 120.570 -0.385 0.000 2.793 139 I HA 0.646 4.815 4.170 -0.001 0.000 0.313 139 I C -3.063 172.726 176.117 -0.547 0.000 0.998 139 I CA -3.205 57.758 61.300 -0.562 0.000 1.140 139 I CB 0.499 38.080 38.000 -0.699 0.000 1.327 139 I HN -0.261 nan 8.210 nan 0.000 0.491 140 P HA 0.052 nan 4.420 nan 0.000 0.264 140 P C 0.499 177.581 177.300 -0.363 0.000 1.193 140 P CA -0.006 62.798 63.100 -0.493 0.000 0.763 140 P CB 0.804 32.163 31.700 -0.567 0.000 0.810 141 S N 1.307 116.881 115.700 -0.210 0.000 2.442 141 S HA -0.162 4.308 4.470 -0.001 0.000 0.236 141 S C 1.050 175.608 174.600 -0.070 0.000 1.007 141 S CA 1.062 59.186 58.200 -0.127 0.000 0.965 141 S CB -0.646 62.506 63.200 -0.080 0.000 0.773 141 S HN 0.566 nan 8.310 nan 0.000 0.504 142 D N 1.162 121.515 120.400 -0.078 0.000 2.460 142 D HA 0.420 5.059 4.640 -0.001 0.000 0.229 142 D C 1.346 177.650 176.300 0.006 0.000 1.170 142 D CA 0.319 54.316 54.000 -0.005 0.000 0.827 142 D CB 0.019 40.823 40.800 0.006 0.000 0.973 142 D HN 0.362 nan 8.370 nan 0.000 0.496 143 A N 0.043 122.814 122.820 -0.081 0.000 1.940 143 A HA -0.224 4.096 4.320 -0.001 0.000 0.219 143 A C 1.792 179.459 177.584 0.138 0.000 1.176 143 A CA 1.030 53.026 52.037 -0.069 0.000 0.631 143 A CB -1.021 17.707 19.000 -0.453 0.000 0.814 143 A HN 0.339 nan 8.150 nan 0.000 0.446 144 Y N -0.214 120.161 120.300 0.125 0.000 2.128 144 Y HA -0.166 4.384 4.550 -0.001 0.000 0.284 144 Y C 2.928 178.853 175.900 0.042 0.000 1.154 144 Y CA 1.428 59.621 58.100 0.155 0.000 1.149 144 Y CB -0.369 38.172 38.460 0.135 0.000 0.976 144 Y HN 0.343 nan 8.280 nan 0.000 0.505 145 A N -0.299 122.617 122.820 0.159 0.000 1.930 145 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 145 A C 2.055 179.529 177.584 -0.182 0.000 1.175 145 A CA 1.622 53.646 52.037 -0.022 0.000 0.627 145 A CB -0.579 18.485 19.000 0.106 0.000 0.815 145 A HN 0.538 nan 8.150 nan 0.000 0.443 146 Q N -0.762 119.028 119.800 -0.017 0.000 2.167 146 Q HA -0.075 4.265 4.340 -0.001 0.000 0.202 146 Q C 1.953 177.924 176.000 -0.048 0.000 0.970 146 Q CA 1.294 57.102 55.803 0.008 0.000 0.855 146 Q CB -0.232 28.615 28.738 0.183 0.000 0.911 146 Q HN 0.745 nan 8.270 nan 0.000 0.438 147 I N 0.480 121.034 120.570 -0.028 0.000 2.193 147 I HA -0.208 3.962 4.170 -0.001 0.000 0.240 147 I C 2.416 178.438 176.117 -0.159 0.000 1.084 147 I CA 0.855 62.107 61.300 -0.080 0.000 1.365 147 I CB -0.351 37.628 38.000 -0.036 0.000 1.064 147 I HN 0.097 nan 8.210 nan 0.000 0.410 148 A N -0.168 122.520 122.820 -0.221 0.000 1.986 148 A HA -0.314 4.005 4.320 -0.001 0.000 0.220 148 A C 2.290 179.563 177.584 -0.520 0.000 1.171 148 A CA 1.962 53.804 52.037 -0.325 0.000 0.640 148 A CB -0.731 18.057 19.000 -0.352 0.000 0.811 148 A HN 0.538 nan 8.150 nan 0.000 0.451 149 Q N -0.741 118.626 119.800 -0.722 0.000 2.172 149 Q HA -0.054 4.286 4.340 -0.001 0.000 0.200 149 Q C 1.891 177.812 176.000 -0.132 0.000 0.964 149 Q CA 1.151 56.672 55.803 -0.470 0.000 0.855 149 Q CB -0.155 28.378 28.738 -0.342 0.000 0.918 149 Q HN 0.765 nan 8.270 nan 0.000 0.444 150 I N 0.257 120.748 120.570 -0.132 0.000 2.286 150 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 150 I C 2.501 178.588 176.117 -0.051 0.000 1.104 150 I CA 1.511 62.766 61.300 -0.076 0.000 1.397 150 I CB -0.401 37.542 38.000 -0.095 0.000 1.072 150 I HN 0.333 nan 8.210 nan 0.000 0.417 151 T N -0.684 113.835 114.554 -0.058 0.000 2.867 151 T HA -0.065 4.285 4.350 -0.001 0.000 0.268 151 T C 1.994 176.709 174.700 0.026 0.000 1.057 151 T CA 0.918 63.006 62.100 -0.019 0.000 1.136 151 T CB -0.412 68.446 68.868 -0.016 0.000 0.874 151 T HN 0.311 nan 8.240 nan 0.000 0.466 152 A N 1.390 124.239 122.820 0.049 0.000 1.972 152 A HA -0.107 4.212 4.320 -0.001 0.000 0.219 152 A C 2.442 180.075 177.584 0.082 0.000 1.169 152 A CA 1.578 53.681 52.037 0.110 0.000 0.635 152 A CB -0.680 18.442 19.000 0.203 0.000 0.810 152 A HN 0.661 nan 8.150 nan 0.000 0.446 153 Q N -1.195 118.635 119.800 0.050 0.000 2.163 153 Q HA -0.078 4.262 4.340 -0.001 0.000 0.198 153 Q C 2.331 178.345 176.000 0.024 0.000 0.954 153 Q CA 1.608 57.433 55.803 0.036 0.000 0.851 153 Q CB -0.140 28.610 28.738 0.021 0.000 0.928 153 Q HN 0.875 nan 8.270 nan 0.000 0.459 154 T N -3.424 111.137 114.554 0.012 0.000 2.942 154 T HA 0.089 4.438 4.350 -0.001 0.000 0.265 154 T C 1.507 176.220 174.700 0.020 0.000 1.062 154 T CA 1.058 63.161 62.100 0.006 0.000 1.139 154 T CB 0.201 69.062 68.868 -0.013 0.000 0.883 154 T HN 0.446 nan 8.240 nan 0.000 0.468 155 G N 1.206 110.025 108.800 0.033 0.000 2.195 155 G HA2 0.012 3.972 3.960 -0.001 0.000 0.224 155 G HA3 0.012 3.972 3.960 -0.001 0.000 0.224 155 G C 0.317 175.245 174.900 0.045 0.000 0.990 155 G CA -0.061 45.065 45.100 0.043 0.000 0.639 155 G HN 1.182 nan 8.290 nan 0.000 0.514 156 A N 0.212 123.055 122.820 0.038 0.000 2.462 156 A HA 0.596 4.915 4.320 -0.001 0.000 0.243 156 A C 0.569 178.183 177.584 0.049 0.000 1.076 156 A CA 0.541 52.604 52.037 0.045 0.000 0.773 156 A CB 0.244 19.269 19.000 0.043 0.000 1.010 156 A HN 0.395 nan 8.150 nan 0.000 0.493 157 K N 0.929 121.361 120.400 0.053 0.000 2.436 157 K HA 0.269 4.588 4.320 -0.001 0.000 0.282 157 K C -0.495 176.124 176.600 0.032 0.000 1.044 157 K CA 0.342 56.662 56.287 0.055 0.000 1.028 157 K CB 0.294 32.832 32.500 0.063 0.000 0.919 157 K HN 0.514 nan 8.250 nan 0.000 0.474 158 L N 4.461 125.700 121.223 0.027 0.000 2.275 158 L HA 0.374 4.713 4.340 -0.001 0.000 0.288 158 L C -1.146 175.680 176.870 -0.074 0.000 1.046 158 L CA -0.466 54.370 54.840 -0.005 0.000 0.805 158 L CB 1.179 43.251 42.059 0.022 0.000 1.193 158 L HN 0.356 nan 8.230 nan 0.000 0.426 159 V N 5.944 125.771 119.914 -0.145 0.000 2.448 159 V HA 0.559 4.679 4.120 -0.001 0.000 0.295 159 V C -0.454 175.514 176.094 -0.209 0.000 1.025 159 V CA -0.638 61.445 62.300 -0.362 0.000 0.859 159 V CB 1.795 33.325 31.823 -0.489 0.000 0.988 159 V HN 0.521 nan 8.190 nan 0.000 0.431 160 V N 3.444 123.238 119.914 -0.199 0.000 2.540 160 V HA 0.524 4.643 4.120 -0.001 0.000 0.302 160 V C -0.948 175.141 176.094 -0.008 0.000 1.035 160 V CA -0.446 61.856 62.300 0.003 0.000 0.873 160 V CB 2.106 33.976 31.823 0.078 0.000 0.992 160 V HN 0.945 nan 8.190 nan 0.000 0.428 161 D N 3.635 124.075 120.400 0.066 0.000 2.420 161 D HA 0.739 5.378 4.640 -0.001 0.000 0.255 161 D C -0.365 175.970 176.300 0.059 0.000 1.185 161 D CA 0.134 54.177 54.000 0.072 0.000 0.904 161 D CB 1.408 42.269 40.800 0.100 0.000 1.102 161 D HN 0.830 nan 8.370 nan 0.000 0.534 162 A N 2.938 125.734 122.820 -0.039 0.000 2.567 162 A HA 0.654 4.974 4.320 -0.001 0.000 0.289 162 A C -0.422 177.104 177.584 -0.098 0.000 1.177 162 A CA -0.807 51.151 52.037 -0.131 0.000 0.694 162 A CB 0.834 19.483 19.000 -0.585 0.000 1.292 162 A HN 0.391 nan 8.150 nan 0.000 0.425 163 E N 0.679 120.823 120.200 -0.093 0.000 2.422 163 E HA 0.069 4.419 4.350 -0.001 0.000 0.260 163 E C 0.952 177.501 176.600 -0.084 0.000 1.108 163 E CA 0.379 56.743 56.400 -0.059 0.000 0.943 163 E CB 0.628 30.305 29.700 -0.038 0.000 0.961 163 E HN 0.649 nan 8.360 nan 0.000 0.443 164 K N 2.266 122.633 120.400 -0.054 0.000 2.034 164 K HA -0.336 3.984 4.320 -0.001 0.000 0.214 164 K C 1.728 178.282 176.600 -0.077 0.000 1.051 164 K CA 2.305 58.557 56.287 -0.058 0.000 0.931 164 K CB -0.332 32.139 32.500 -0.049 0.000 0.715 164 K HN 0.662 nan 8.250 nan 0.000 0.446 165 E N 1.567 121.723 120.200 -0.074 0.000 2.110 165 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 165 E C 2.205 178.759 176.600 -0.077 0.000 0.988 165 E CA 1.117 57.476 56.400 -0.069 0.000 0.804 165 E CB -0.427 29.241 29.700 -0.053 0.000 0.745 165 E HN 0.415 nan 8.360 nan 0.000 0.458 166 L N 0.703 121.849 121.223 -0.127 0.000 2.109 166 L HA -0.003 4.337 4.340 -0.001 0.000 0.207 166 L C 2.798 179.527 176.870 -0.235 0.000 1.086 166 L CA 0.827 55.540 54.840 -0.212 0.000 0.760 166 L CB -0.550 41.252 42.059 -0.428 0.000 0.910 166 L HN 0.261 nan 8.230 nan 0.000 0.437 167 A N 0.256 122.953 122.820 -0.204 0.000 1.902 167 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 167 A C 2.184 179.745 177.584 -0.038 0.000 1.181 167 A CA 1.594 53.565 52.037 -0.110 0.000 0.623 167 A CB -0.450 18.508 19.000 -0.070 0.000 0.818 167 A HN 0.425 nan 8.150 nan 0.000 0.443 168 E N 0.184 120.356 120.200 -0.046 0.000 2.160 168 E HA -0.167 4.183 4.350 -0.001 0.000 0.195 168 E C 2.258 178.858 176.600 -0.001 0.000 0.991 168 E CA 1.468 57.848 56.400 -0.033 0.000 0.810 168 E CB -0.179 29.480 29.700 -0.067 0.000 0.742 168 E HN 0.809 nan 8.360 nan 0.000 0.466 169 S N 0.302 116.013 115.700 0.018 0.000 2.489 169 S HA -0.071 4.399 4.470 -0.001 0.000 0.228 169 S C 2.073 176.787 174.600 0.189 0.000 0.995 169 S CA 0.839 59.088 58.200 0.080 0.000 0.934 169 S CB -0.100 63.151 63.200 0.085 0.000 0.771 169 S HN 0.213 nan 8.310 nan 0.000 0.522 170 V N -1.058 118.963 119.914 0.179 0.000 3.506 170 V HA 0.315 4.434 4.120 -0.001 0.000 0.263 170 V C 2.008 178.242 176.094 0.234 0.000 1.203 170 V CA 0.255 62.737 62.300 0.304 0.000 1.133 170 V CB -1.036 30.917 31.823 0.217 0.000 0.802 170 V HN 0.400 nan 8.190 nan 0.000 0.459 171 L N 0.414 121.693 121.223 0.093 0.000 2.013 171 L HA -0.081 4.259 4.340 -0.001 0.000 0.212 171 L C 0.048 176.859 176.870 -0.098 0.000 1.073 171 L CA 2.115 56.972 54.840 0.029 0.000 0.753 171 L CB -1.822 40.250 42.059 0.021 0.000 0.890 171 L HN 0.372 nan 8.230 nan 0.000 0.432 172 P HA -0.170 nan 4.420 nan 0.000 0.229 172 P C 0.437 177.233 177.300 -0.841 0.000 1.150 172 P CA 1.341 64.123 63.100 -0.530 0.000 0.765 172 P CB -0.095 31.233 31.700 -0.620 0.000 0.783 173 Y N -2.590 117.539 120.300 -0.285 0.000 2.485 173 Y HA 0.148 4.697 4.550 -0.001 0.000 0.260 173 Y C 0.596 176.399 175.900 -0.161 0.000 1.173 173 Y CA -0.437 57.521 58.100 -0.236 0.000 1.252 173 Y CB -0.972 37.445 38.460 -0.071 0.000 1.123 173 Y HN 0.050 nan 8.280 nan 0.000 0.524 174 H N -0.794 118.342 119.070 0.111 0.000 2.680 174 H HA -0.113 4.443 4.556 -0.001 0.000 0.328 174 H C -2.584 172.800 175.328 0.094 0.000 1.139 174 H CA 0.054 56.152 56.048 0.082 0.000 1.124 174 H CB -1.591 28.208 29.762 0.062 0.000 1.584 174 H HN 0.296 nan 8.280 nan 0.000 0.410 175 P HA -0.019 nan 4.420 nan 0.000 0.270 175 P C 1.365 178.732 177.300 0.111 0.000 1.223 175 P CA -0.436 62.730 63.100 0.111 0.000 0.785 175 P CB 1.070 32.813 31.700 0.071 0.000 0.923 176 L N 2.534 123.804 121.223 0.077 0.000 2.017 176 L HA 0.036 4.376 4.340 -0.001 0.000 0.208 176 L C 0.699 177.731 176.870 0.269 0.000 1.073 176 L CA 1.925 56.853 54.840 0.148 0.000 0.745 176 L CB -0.629 41.516 42.059 0.143 0.000 0.894 176 L HN 0.532 nan 8.230 nan 0.000 0.432 177 F N -1.466 118.538 119.950 0.090 0.000 2.668 177 F HA 0.601 5.128 4.527 -0.000 0.000 0.309 177 F C -0.666 175.179 175.800 0.075 0.000 1.117 177 F CA -1.911 56.131 58.000 0.070 0.000 0.951 177 F CB 0.476 39.526 39.000 0.084 0.000 1.323 177 F HN -0.042 nan 8.300 nan 0.000 0.451 178 I N -0.208 120.494 120.570 0.220 0.000 2.982 178 I HA 0.637 4.807 4.170 -0.001 0.000 0.312 178 I C -0.810 175.488 176.117 0.300 0.000 1.041 178 I CA -1.063 60.327 61.300 0.151 0.000 1.053 178 I CB 2.213 40.266 38.000 0.087 0.000 1.248 178 I HN 0.819 nan 8.210 nan 0.000 0.471 179 K N 3.246 123.777 120.400 0.218 0.000 2.954 179 K HA 0.450 4.770 4.320 -0.001 0.000 0.171 179 K C -2.653 174.028 176.600 0.135 0.000 1.079 179 K CA -1.542 54.880 56.287 0.224 0.000 0.908 179 K CB 0.740 33.416 32.500 0.293 0.000 1.142 179 K HN 0.498 nan 8.250 nan 0.000 0.613 180 P HA 0.096 nan 4.420 nan 0.000 0.276 180 P C -0.963 176.388 177.300 0.084 0.000 1.261 180 P CA -0.407 62.742 63.100 0.082 0.000 0.800 180 P CB 0.645 32.393 31.700 0.080 0.000 1.066 181 N N -0.777 117.964 118.700 0.068 0.000 2.476 181 N HA 0.142 4.881 4.740 -0.001 0.000 0.275 181 N C 1.000 176.549 175.510 0.066 0.000 1.190 181 N CA -0.824 52.265 53.050 0.066 0.000 0.977 181 N CB 0.686 39.206 38.487 0.054 0.000 1.200 181 N HN 0.327 nan 8.380 nan 0.000 0.515 182 K N -0.478 119.961 120.400 0.064 0.000 2.127 182 K HA -0.247 4.073 4.320 -0.001 0.000 0.208 182 K C 0.086 176.715 176.600 0.049 0.000 1.047 182 K CA 1.820 58.144 56.287 0.061 0.000 0.927 182 K CB -0.193 32.340 32.500 0.056 0.000 0.716 182 K HN 0.570 nan 8.250 nan 0.000 0.450 183 D N 0.468 120.891 120.400 0.039 0.000 2.149 183 D HA -0.105 4.535 4.640 -0.001 0.000 0.201 183 D C 1.686 177.999 176.300 0.021 0.000 0.972 183 D CA 0.957 54.973 54.000 0.026 0.000 0.835 183 D CB -0.028 40.786 40.800 0.022 0.000 0.966 183 D HN 0.401 nan 8.370 nan 0.000 0.476 184 E N 0.458 120.675 120.200 0.028 0.000 2.106 184 E HA -0.075 4.274 4.350 -0.001 0.000 0.192 184 E C 2.336 178.955 176.600 0.032 0.000 0.984 184 E CA 0.254 56.665 56.400 0.020 0.000 0.806 184 E CB 0.004 29.716 29.700 0.021 0.000 0.750 184 E HN 0.228 nan 8.360 nan 0.000 0.458 185 L N 1.085 122.353 121.223 0.077 0.000 2.012 185 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 185 L C 2.390 179.314 176.870 0.090 0.000 1.073 185 L CA 1.368 56.299 54.840 0.152 0.000 0.748 185 L CB -0.399 41.751 42.059 0.151 0.000 0.891 185 L HN 0.187 nan 8.230 nan 0.000 0.431 186 E N -0.558 119.651 120.200 0.016 0.000 2.118 186 E HA -0.201 4.148 4.350 -0.001 0.000 0.195 186 E C 2.195 178.775 176.600 -0.033 0.000 0.992 186 E CA 1.455 57.836 56.400 -0.032 0.000 0.804 186 E CB -0.041 29.648 29.700 -0.019 0.000 0.741 186 E HN 0.346 nan 8.360 nan 0.000 0.458 187 V N 1.188 121.087 119.914 -0.025 0.000 2.283 187 V HA -0.256 3.863 4.120 -0.001 0.000 0.243 187 V C 2.335 178.379 176.094 -0.083 0.000 1.039 187 V CA 1.435 63.708 62.300 -0.044 0.000 1.016 187 V CB -0.454 31.346 31.823 -0.038 0.000 0.650 187 V HN 0.259 nan 8.190 nan 0.000 0.449 188 M N -0.489 119.042 119.600 -0.116 0.000 2.255 188 M HA -0.236 4.243 4.480 -0.001 0.000 0.260 188 M C 1.861 177.935 176.300 -0.376 0.000 1.069 188 M CA 2.334 57.460 55.300 -0.290 0.000 1.089 188 M CB -0.532 31.827 32.600 -0.402 0.000 1.269 188 M HN 0.310 nan 8.290 nan 0.000 0.434 189 F N -0.129 119.741 119.950 -0.134 0.000 2.692 189 F HA 0.149 4.675 4.527 -0.001 0.000 0.303 189 F C 0.560 176.252 175.800 -0.181 0.000 1.114 189 F CA -0.345 57.553 58.000 -0.169 0.000 1.361 189 F CB -0.923 37.883 39.000 -0.323 0.000 1.063 189 F HN 0.245 nan 8.300 nan 0.000 0.550 190 N N 1.586 120.269 118.700 -0.027 0.000 2.696 190 N HA -0.243 4.496 4.740 -0.001 0.000 0.271 190 N C -0.310 175.175 175.510 -0.042 0.000 0.997 190 N CA 1.149 54.179 53.050 -0.034 0.000 0.801 190 N CB -0.459 38.014 38.487 -0.023 0.000 0.913 190 N HN 0.362 nan 8.380 nan 0.000 0.557 191 T N -1.349 113.152 114.554 -0.089 0.000 2.792 191 T HA 0.591 4.941 4.350 -0.001 0.000 0.303 191 T C -0.857 173.787 174.700 -0.093 0.000 1.310 191 T CA -0.140 61.896 62.100 -0.106 0.000 1.007 191 T CB 1.031 69.769 68.868 -0.218 0.000 1.335 191 T HN 0.242 nan 8.240 nan 0.000 0.504 192 T N 0.846 115.375 114.554 -0.041 0.000 2.744 192 T HA 0.627 4.977 4.350 -0.001 0.000 0.291 192 T C -0.304 174.407 174.700 0.017 0.000 0.957 192 T CA -0.573 61.522 62.100 -0.010 0.000 1.002 192 T CB 0.513 69.387 68.868 0.011 0.000 0.919 192 T HN 0.413 nan 8.240 nan 0.000 0.468 193 V N 4.798 124.724 119.914 0.020 0.000 2.318 193 V HA 0.332 4.452 4.120 -0.001 0.000 0.271 193 V C 0.253 176.383 176.094 0.060 0.000 1.030 193 V CA -0.673 61.669 62.300 0.070 0.000 0.844 193 V CB 0.202 32.070 31.823 0.075 0.000 1.015 193 V HN 0.997 nan 8.190 nan 0.000 0.460 194 N N 2.042 120.780 118.700 0.063 0.000 2.170 194 N HA 0.157 4.896 4.740 -0.001 0.000 0.222 194 N C 0.075 175.609 175.510 0.041 0.000 1.218 194 N CA 0.015 53.092 53.050 0.045 0.000 0.889 194 N CB 0.941 39.451 38.487 0.038 0.000 1.083 194 N HN 0.718 nan 8.380 nan 0.000 0.520 195 S N -1.656 114.072 115.700 0.046 0.000 2.625 195 S HA 0.347 4.816 4.470 -0.001 0.000 0.271 195 S C -0.361 174.259 174.600 0.033 0.000 1.161 195 S CA -0.809 57.411 58.200 0.034 0.000 0.820 195 S CB 1.610 64.824 63.200 0.024 0.000 1.137 195 S HN -0.214 nan 8.310 nan 0.000 0.470 196 D N 1.278 121.693 120.400 0.026 0.000 2.117 196 D HA 0.009 4.649 4.640 -0.001 0.000 0.197 196 D C 2.202 178.504 176.300 0.004 0.000 0.987 196 D CA 1.847 55.861 54.000 0.024 0.000 0.829 196 D CB -0.817 39.999 40.800 0.026 0.000 0.961 196 D HN 0.697 nan 8.370 nan 0.000 0.460 197 A N 1.233 124.048 122.820 -0.008 0.000 1.940 197 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 197 A C 1.869 179.413 177.584 -0.066 0.000 1.176 197 A CA 1.769 53.783 52.037 -0.038 0.000 0.631 197 A CB -0.404 18.574 19.000 -0.036 0.000 0.814 197 A HN 0.030 nan 8.150 nan 0.000 0.446 198 D N -0.431 119.954 120.400 -0.024 0.000 2.144 198 D HA -0.082 4.557 4.640 -0.001 0.000 0.200 198 D C 2.101 178.420 176.300 0.032 0.000 0.978 198 D CA 1.359 55.360 54.000 0.001 0.000 0.833 198 D CB -0.258 40.611 40.800 0.116 0.000 0.961 198 D HN 0.228 nan 8.370 nan 0.000 0.470 199 V N 1.222 121.160 119.914 0.041 0.000 2.358 199 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 199 V C 2.509 178.590 176.094 -0.021 0.000 1.047 199 V CA 1.076 63.403 62.300 0.046 0.000 1.035 199 V CB -0.394 31.457 31.823 0.048 0.000 0.658 199 V HN 0.173 nan 8.190 nan 0.000 0.452 200 I N -0.071 120.464 120.570 -0.058 0.000 2.163 200 I HA -0.287 3.883 4.170 -0.001 0.000 0.243 200 I C 2.555 178.575 176.117 -0.161 0.000 1.085 200 I CA 1.938 63.181 61.300 -0.095 0.000 1.347 200 I CB -0.547 37.403 38.000 -0.084 0.000 1.044 200 I HN 0.272 nan 8.210 nan 0.000 0.408 201 K N 0.874 121.124 120.400 -0.250 0.000 1.978 201 K HA -0.225 4.094 4.320 -0.001 0.000 0.214 201 K C 2.338 178.638 176.600 -0.499 0.000 1.049 201 K CA 2.048 58.078 56.287 -0.429 0.000 0.939 201 K CB -0.327 31.778 32.500 -0.659 0.000 0.721 201 K HN 0.173 nan 8.250 nan 0.000 0.441 202 Y N 0.155 120.256 120.300 -0.332 0.000 2.352 202 Y HA -0.015 4.534 4.550 -0.001 0.000 0.292 202 Y C 2.371 178.043 175.900 -0.379 0.000 1.136 202 Y CA 1.112 58.825 58.100 -0.646 0.000 1.227 202 Y CB -0.775 37.264 38.460 -0.703 0.000 0.991 202 Y HN 0.304 nan 8.280 nan 0.000 0.545 203 G N -0.333 108.431 108.800 -0.060 0.000 2.403 203 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.216 203 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.216 203 G C 1.776 176.652 174.900 -0.040 0.000 1.154 203 G CA 0.545 45.638 45.100 -0.011 0.000 0.784 203 G HN 0.299 nan 8.290 nan 0.000 0.538 204 R N -0.249 120.194 120.500 -0.095 0.000 2.189 204 R HA 0.208 4.548 4.340 -0.001 0.000 0.218 204 R C 2.351 178.625 176.300 -0.043 0.000 1.074 204 R CA 0.298 56.349 56.100 -0.082 0.000 0.991 204 R CB -0.218 30.019 30.300 -0.104 0.000 0.883 204 R HN 0.360 nan 8.270 nan 0.000 0.457 205 L N 0.257 121.444 121.223 -0.060 0.000 2.141 205 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 205 L C 2.083 179.060 176.870 0.179 0.000 1.094 205 L CA 0.936 55.796 54.840 0.032 0.000 0.763 205 L CB -0.261 41.768 42.059 -0.049 0.000 0.908 205 L HN 0.245 nan 8.230 nan 0.000 0.437 206 L N -1.059 120.293 121.223 0.215 0.000 2.093 206 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 206 L C 2.477 179.414 176.870 0.113 0.000 1.085 206 L CA 0.665 55.632 54.840 0.211 0.000 0.755 206 L CB -0.430 41.758 42.059 0.214 0.000 0.904 206 L HN 0.051 nan 8.230 nan 0.000 0.435 207 V N -0.345 119.606 119.914 0.062 0.000 2.490 207 V HA -0.273 3.847 4.120 -0.001 0.000 0.250 207 V C 1.983 178.105 176.094 0.047 0.000 1.061 207 V CA 1.698 64.019 62.300 0.035 0.000 1.064 207 V CB -0.563 31.249 31.823 -0.018 0.000 0.670 207 V HN 0.437 nan 8.190 nan 0.000 0.461 208 D N 0.281 120.711 120.400 0.050 0.000 2.144 208 D HA -0.103 4.537 4.640 -0.001 0.000 0.200 208 D C 2.134 178.477 176.300 0.072 0.000 0.978 208 D CA 0.951 54.982 54.000 0.050 0.000 0.833 208 D CB -0.199 40.628 40.800 0.044 0.000 0.961 208 D HN 0.447 nan 8.370 nan 0.000 0.470 209 K N -0.378 120.075 120.400 0.089 0.000 2.439 209 K HA 0.119 4.438 4.320 -0.001 0.000 0.197 209 K C 1.339 177.987 176.600 0.080 0.000 1.041 209 K CA 0.861 57.194 56.287 0.076 0.000 0.970 209 K CB 0.815 33.360 32.500 0.075 0.000 0.773 209 K HN 0.220 nan 8.250 nan 0.000 0.479 210 G N 0.588 109.465 108.800 0.128 0.000 3.110 210 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.205 210 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.205 210 G C 0.069 175.121 174.900 0.254 0.000 1.019 210 G CA -0.228 45.020 45.100 0.246 0.000 0.826 210 G HN 0.367 nan 8.290 nan 0.000 0.481 211 A N 0.912 123.818 122.820 0.144 0.000 2.546 211 A HA 0.495 4.814 4.320 -0.001 0.000 0.243 211 A C 1.303 178.948 177.584 0.102 0.000 1.063 211 A CA 1.252 53.363 52.037 0.122 0.000 0.757 211 A CB 0.217 19.272 19.000 0.092 0.000 0.991 211 A HN 0.481 nan 8.150 nan 0.000 0.503 212 Q N 0.847 120.715 119.800 0.114 0.000 2.167 212 Q HA -0.034 4.306 4.340 -0.001 0.000 0.202 212 Q C 0.581 176.613 176.000 0.053 0.000 0.970 212 Q CA 1.428 57.281 55.803 0.083 0.000 0.855 212 Q CB -0.063 28.741 28.738 0.111 0.000 0.911 212 Q HN 1.000 nan 8.270 nan 0.000 0.438 213 S N -2.014 113.718 115.700 0.055 0.000 2.636 213 S HA 0.613 5.083 4.470 -0.001 0.000 0.268 213 S C -1.106 173.457 174.600 -0.063 0.000 1.159 213 S CA -1.081 57.055 58.200 -0.107 0.000 0.815 213 S CB 1.990 65.104 63.200 -0.143 0.000 1.130 213 S HN -0.101 nan 8.310 nan 0.000 0.471 214 V N 1.122 120.874 119.914 -0.271 0.000 2.668 214 V HA 0.499 4.618 4.120 -0.001 0.000 0.304 214 V C -1.086 174.884 176.094 -0.207 0.000 1.071 214 V CA -0.545 61.694 62.300 -0.102 0.000 0.894 214 V CB 1.626 33.414 31.823 -0.057 0.000 1.008 214 V HN 0.903 nan 8.190 nan 0.000 0.425 215 I N 4.419 124.979 120.570 -0.017 0.000 2.336 215 I HA 0.490 4.660 4.170 -0.001 0.000 0.292 215 I C -0.548 175.625 176.117 0.093 0.000 0.991 215 I CA -0.786 60.525 61.300 0.017 0.000 1.227 215 I CB 1.877 39.929 38.000 0.087 0.000 1.366 215 I HN 0.285 nan 8.210 nan 0.000 0.466 216 V N 5.259 125.227 119.914 0.090 0.000 2.357 216 V HA 0.219 4.338 4.120 -0.001 0.000 0.284 216 V C 0.297 176.466 176.094 0.125 0.000 1.018 216 V CA -0.485 61.875 62.300 0.101 0.000 0.841 216 V CB 1.479 33.348 31.823 0.077 0.000 0.991 216 V HN 0.779 nan 8.190 nan 0.000 0.437 217 S N 4.706 120.472 115.700 0.111 0.000 2.528 217 S HA 0.469 4.939 4.470 -0.001 0.000 0.277 217 S C 0.509 175.154 174.600 0.075 0.000 1.297 217 S CA -0.415 57.842 58.200 0.095 0.000 1.052 217 S CB 0.334 63.583 63.200 0.081 0.000 0.917 217 S HN 0.624 nan 8.310 nan 0.000 0.492 218 L N 4.897 126.160 121.223 0.066 0.000 2.959 218 L HA 0.376 4.715 4.340 -0.001 0.000 0.259 218 L C 1.449 178.343 176.870 0.039 0.000 1.185 218 L CA -0.039 54.834 54.840 0.054 0.000 0.998 218 L CB -0.765 41.329 42.059 0.059 0.000 1.337 218 L HN 1.005 nan 8.230 nan 0.000 0.555 219 G N 1.180 109.998 108.800 0.031 0.000 2.556 219 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.283 219 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.283 219 G C 0.830 175.735 174.900 0.008 0.000 1.177 219 G CA 0.004 45.116 45.100 0.020 0.000 0.978 219 G HN 0.362 nan 8.290 nan 0.000 0.554 220 G N -0.339 108.473 108.800 0.020 0.000 2.882 220 G HA2 0.291 4.251 3.960 -0.001 0.000 0.206 220 G HA3 0.291 4.251 3.960 -0.001 0.000 0.206 220 G C 0.740 175.656 174.900 0.027 0.000 1.155 220 G CA 1.516 46.632 45.100 0.026 0.000 0.800 220 G HN 0.575 nan 8.290 nan 0.000 0.524 221 D N -0.105 120.309 120.400 0.024 0.000 2.368 221 D HA 0.352 4.992 4.640 -0.001 0.000 0.218 221 D C 1.595 177.908 176.300 0.022 0.000 1.112 221 D CA 0.788 54.804 54.000 0.027 0.000 0.834 221 D CB 0.665 41.485 40.800 0.034 0.000 0.953 221 D HN 0.374 nan 8.370 nan 0.000 0.505 222 G N 0.557 109.359 108.800 0.003 0.000 2.481 222 G HA2 0.214 4.173 3.960 -0.001 0.000 0.230 222 G HA3 0.214 4.173 3.960 -0.001 0.000 0.230 222 G C -0.506 174.408 174.900 0.023 0.000 1.210 222 G CA -0.230 44.861 45.100 -0.014 0.000 0.936 222 G HN 0.748 nan 8.290 nan 0.000 0.583 223 A N -1.316 121.548 122.820 0.073 0.000 2.610 223 A HA 0.795 5.115 4.320 -0.001 0.000 0.291 223 A C -1.051 176.775 177.584 0.403 0.000 1.086 223 A CA -0.056 52.107 52.037 0.210 0.000 0.677 223 A CB 1.157 20.293 19.000 0.226 0.000 1.278 223 A HN 1.517 nan 8.150 nan 0.000 0.414 224 I N 1.077 121.853 120.570 0.343 0.000 2.466 224 I HA 0.323 4.492 4.170 -0.001 0.000 0.289 224 I C -1.128 174.969 176.117 -0.034 0.000 1.026 224 I CA -0.533 60.894 61.300 0.211 0.000 1.078 224 I CB 1.890 39.944 38.000 0.090 0.000 1.249 224 I HN 0.766 nan 8.210 nan 0.000 0.429 225 Y N 7.625 127.561 120.300 -0.605 0.000 2.313 225 Y HA 0.668 5.217 4.550 -0.001 0.000 0.332 225 Y C -0.977 174.704 175.900 -0.365 0.000 1.071 225 Y CA -0.401 57.236 58.100 -0.773 0.000 1.169 225 Y CB 0.928 38.505 38.460 -1.472 0.000 1.192 225 Y HN 0.377 nan 8.280 nan 0.000 0.487 226 I N 6.145 126.208 120.570 -0.845 0.000 2.466 226 I HA 0.332 4.502 4.170 -0.001 0.000 0.289 226 I C -0.659 175.044 176.117 -0.689 0.000 1.026 226 I CA -0.428 60.544 61.300 -0.546 0.000 1.078 226 I CB 1.684 39.520 38.000 -0.275 0.000 1.249 226 I HN 0.603 nan 8.210 nan 0.000 0.429 227 D N 2.657 122.845 120.400 -0.352 0.000 2.525 227 D HA 0.342 4.981 4.640 -0.001 0.000 0.249 227 D C 0.749 177.000 176.300 -0.082 0.000 1.072 227 D CA -0.624 53.281 54.000 -0.158 0.000 1.067 227 D CB 1.931 42.774 40.800 0.072 0.000 1.282 227 D HN 0.397 nan 8.370 nan 0.000 0.587 228 K N -0.102 120.276 120.400 -0.037 0.000 2.217 228 K HA -0.071 4.248 4.320 -0.001 0.000 0.202 228 K C 1.161 177.750 176.600 -0.018 0.000 1.051 228 K CA 1.136 57.407 56.287 -0.027 0.000 0.952 228 K CB 0.264 32.753 32.500 -0.018 0.000 0.736 228 K HN 0.480 nan 8.250 nan 0.000 0.453 229 E N -0.728 119.472 120.200 0.000 0.000 2.465 229 E HA 0.152 4.502 4.350 -0.001 0.000 0.209 229 E C 0.548 177.155 176.600 0.011 0.000 0.951 229 E CA -0.121 56.282 56.400 0.005 0.000 0.997 229 E CB 0.526 30.233 29.700 0.012 0.000 1.025 229 E HN 0.129 nan 8.360 nan 0.000 0.500 230 I N 1.264 121.850 120.570 0.026 0.000 2.918 230 I HA 0.232 4.401 4.170 -0.001 0.000 0.301 230 I C -1.756 174.384 176.117 0.038 0.000 1.312 230 I CA -0.822 60.501 61.300 0.037 0.000 1.007 230 I CB 2.361 40.395 38.000 0.055 0.000 1.281 230 I HN 0.136 nan 8.210 nan 0.000 0.440 231 S N 6.038 121.753 115.700 0.024 0.000 2.526 231 S HA 0.803 5.273 4.470 -0.001 0.000 0.293 231 S C -0.980 173.646 174.600 0.044 0.000 1.092 231 S CA -0.664 57.547 58.200 0.018 0.000 0.980 231 S CB 1.878 65.058 63.200 -0.033 0.000 1.048 231 S HN 0.439 nan 8.310 nan 0.000 0.483 232 I N 1.468 122.069 120.570 0.051 0.000 2.608 232 I HA 0.539 4.709 4.170 -0.001 0.000 0.295 232 I C -0.633 175.592 176.117 0.181 0.000 1.049 232 I CA -0.779 60.571 61.300 0.083 0.000 1.063 232 I CB 2.332 40.361 38.000 0.049 0.000 1.248 232 I HN 0.566 nan 8.210 nan 0.000 0.424 233 K N 4.683 125.206 120.400 0.205 0.000 2.265 233 K HA 0.774 5.094 4.320 -0.001 0.000 0.267 233 K C -1.002 175.737 176.600 0.233 0.000 0.994 233 K CA -0.277 56.144 56.287 0.223 0.000 0.860 233 K CB 1.510 34.080 32.500 0.115 0.000 1.099 233 K HN 0.667 nan 8.250 nan 0.000 0.448 234 A N 3.507 126.468 122.820 0.235 0.000 2.305 234 A HA 0.669 4.989 4.320 -0.001 0.000 0.322 234 A C -1.102 176.462 177.584 -0.034 0.000 1.187 234 A CA -0.701 51.315 52.037 -0.035 0.000 0.825 234 A CB 1.147 19.864 19.000 -0.471 0.000 1.164 234 A HN 0.480 nan 8.150 nan 0.000 0.498 235 V N 4.934 124.821 119.914 -0.046 0.000 2.443 235 V HA 0.266 4.386 4.120 -0.001 0.000 0.293 235 V C -0.302 175.765 176.094 -0.045 0.000 1.021 235 V CA -0.938 61.346 62.300 -0.027 0.000 0.848 235 V CB 1.557 33.381 31.823 0.001 0.000 0.998 235 V HN 1.051 nan 8.190 nan 0.000 0.424 236 N N 5.715 124.386 118.700 -0.049 0.000 2.495 236 N HA 0.492 5.232 4.740 -0.001 0.000 0.280 236 N C -2.754 172.764 175.510 0.014 0.000 1.168 236 N CA -1.447 51.574 53.050 -0.049 0.000 0.978 236 N CB 1.623 40.047 38.487 -0.104 0.000 1.191 236 N HN 0.302 nan 8.380 nan 0.000 0.497 237 P HA 0.041 nan 4.420 nan 0.000 0.269 237 P C -0.535 176.886 177.300 0.202 0.000 1.209 237 P CA 0.098 63.266 63.100 0.113 0.000 0.776 237 P CB 0.650 32.435 31.700 0.142 0.000 0.876 238 Q N 0.373 120.262 119.800 0.149 0.000 2.368 238 Q HA 0.622 4.961 4.340 -0.001 0.000 0.237 238 Q C 0.611 176.686 176.000 0.125 0.000 0.987 238 Q CA 0.834 56.734 55.803 0.162 0.000 0.896 238 Q CB 0.608 29.391 28.738 0.074 0.000 1.241 238 Q HN 0.825 nan 8.270 nan 0.000 0.485 239 G N 0.222 109.043 108.800 0.036 0.000 2.328 239 G HA2 0.135 4.094 3.960 -0.001 0.000 0.295 239 G HA3 0.135 4.094 3.960 -0.001 0.000 0.295 239 G C -1.708 172.995 174.900 -0.329 0.000 1.413 239 G CA -1.084 43.781 45.100 -0.392 0.000 0.817 239 G HN 0.508 nan 8.290 nan 0.000 0.546 240 K N 0.973 121.137 120.400 -0.394 0.000 2.382 240 K HA 0.333 4.653 4.320 -0.001 0.000 0.286 240 K C 0.304 176.853 176.600 -0.085 0.000 1.062 240 K CA -0.382 55.795 56.287 -0.182 0.000 1.000 240 K CB 0.319 32.733 32.500 -0.144 0.000 0.954 240 K HN 0.260 nan 8.250 nan 0.000 0.470 241 V N 6.347 126.342 119.914 0.134 0.000 2.458 241 V HA -0.092 4.028 4.120 -0.001 0.000 0.287 241 V C 1.244 177.428 176.094 0.149 0.000 1.009 241 V CA 0.079 62.530 62.300 0.252 0.000 1.091 241 V CB 0.937 32.867 31.823 0.179 0.000 0.960 241 V HN 0.719 nan 8.190 nan 0.000 0.476 242 V N 4.057 124.079 119.914 0.179 0.000 2.403 242 V HA 0.176 4.296 4.120 -0.001 0.000 0.239 242 V C 0.825 176.979 176.094 0.099 0.000 1.041 242 V CA 0.888 63.256 62.300 0.113 0.000 1.051 242 V CB -0.049 31.842 31.823 0.113 0.000 0.704 242 V HN 0.905 nan 8.190 nan 0.000 0.472 243 N N -0.107 118.657 118.700 0.106 0.000 2.616 243 N HA 0.091 4.831 4.740 -0.001 0.000 0.281 243 N C 0.383 175.934 175.510 0.068 0.000 1.145 243 N CA 0.666 53.764 53.050 0.081 0.000 0.919 243 N CB 2.053 40.589 38.487 0.081 0.000 1.509 243 N HN 0.315 nan 8.380 nan 0.000 0.537 244 T N -1.017 113.571 114.554 0.057 0.000 3.129 244 T HA 0.102 4.452 4.350 -0.001 0.000 0.251 244 T C 0.862 175.586 174.700 0.041 0.000 1.117 244 T CA 0.122 62.245 62.100 0.039 0.000 1.034 244 T CB -0.100 68.789 68.868 0.034 0.000 0.968 244 T HN 0.109 nan 8.240 nan 0.000 0.526 245 V N 2.334 122.281 119.914 0.055 0.000 2.509 245 V HA 0.408 4.527 4.120 -0.001 0.000 0.297 245 V C 1.762 177.895 176.094 0.064 0.000 1.014 245 V CA 1.196 63.537 62.300 0.068 0.000 1.127 245 V CB -0.394 31.484 31.823 0.093 0.000 0.925 245 V HN 0.843 nan 8.190 nan 0.000 0.480 246 G N 4.009 112.848 108.800 0.065 0.000 2.195 246 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.246 246 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.246 246 G C 1.107 176.028 174.900 0.035 0.000 0.984 246 G CA 0.908 46.042 45.100 0.056 0.000 0.633 246 G HN 1.076 nan 8.290 nan 0.000 0.525 247 S N 0.260 115.973 115.700 0.022 0.000 2.383 247 S HA 0.179 4.649 4.470 -0.001 0.000 0.227 247 S C 2.474 177.083 174.600 0.014 0.000 1.026 247 S CA 1.621 59.820 58.200 -0.002 0.000 0.981 247 S CB -0.730 62.454 63.200 -0.027 0.000 0.818 247 S HN 1.537 nan 8.310 nan 0.000 0.472 248 G N 2.188 111.010 108.800 0.037 0.000 2.418 248 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.217 248 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.217 248 G C 1.137 176.084 174.900 0.078 0.000 1.158 248 G CA 1.046 46.183 45.100 0.061 0.000 0.771 248 G HN 0.501 nan 8.290 nan 0.000 0.545 249 D N 0.842 121.285 120.400 0.071 0.000 2.117 249 D HA -0.073 4.567 4.640 -0.001 0.000 0.197 249 D C 2.820 179.160 176.300 0.066 0.000 0.987 249 D CA 1.296 55.341 54.000 0.076 0.000 0.829 249 D CB -0.339 40.502 40.800 0.069 0.000 0.961 249 D HN 0.267 nan 8.370 nan 0.000 0.460 250 S N 0.092 115.816 115.700 0.041 0.000 2.383 250 S HA -0.095 4.375 4.470 -0.001 0.000 0.227 250 S C 2.124 176.737 174.600 0.022 0.000 1.026 250 S CA 1.155 59.367 58.200 0.020 0.000 0.981 250 S CB -0.294 62.902 63.200 -0.008 0.000 0.818 250 S HN 0.299 nan 8.310 nan 0.000 0.472 251 T N 2.233 116.804 114.554 0.028 0.000 2.708 251 T HA -0.073 4.276 4.350 -0.001 0.000 0.266 251 T C 1.965 176.721 174.700 0.094 0.000 1.037 251 T CA 1.309 63.429 62.100 0.033 0.000 1.146 251 T CB -0.520 68.373 68.868 0.041 0.000 0.865 251 T HN 0.175 nan 8.240 nan 0.000 0.435 252 V N 1.727 121.737 119.914 0.160 0.000 2.287 252 V HA -0.203 3.917 4.120 -0.001 0.000 0.248 252 V C 2.903 179.132 176.094 0.226 0.000 1.053 252 V CA 1.818 64.289 62.300 0.284 0.000 1.027 252 V CB -1.233 30.751 31.823 0.268 0.000 0.646 252 V HN 0.553 nan 8.190 nan 0.000 0.447 253 A N 0.337 123.234 122.820 0.128 0.000 1.908 253 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 253 A C 2.421 180.045 177.584 0.066 0.000 1.181 253 A CA 2.003 54.092 52.037 0.086 0.000 0.627 253 A CB -1.255 17.774 19.000 0.049 0.000 0.818 253 A HN 0.548 nan 8.150 nan 0.000 0.445 254 G N -0.742 108.085 108.800 0.045 0.000 2.440 254 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.218 254 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.218 254 G C 1.543 176.457 174.900 0.024 0.000 1.154 254 G CA 1.607 46.716 45.100 0.014 0.000 0.767 254 G HN 0.465 nan 8.290 nan 0.000 0.552 255 M N 0.351 119.979 119.600 0.046 0.000 2.099 255 M HA 0.054 4.534 4.480 -0.001 0.000 0.262 255 M C 2.536 178.892 176.300 0.093 0.000 1.067 255 M CA 1.164 56.476 55.300 0.021 0.000 1.124 255 M CB -0.316 32.206 32.600 -0.131 0.000 1.353 255 M HN 0.019 nan 8.290 nan 0.000 0.410 256 V N 0.538 120.563 119.914 0.186 0.000 2.295 256 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 256 V C 2.588 178.734 176.094 0.086 0.000 1.049 256 V CA 1.892 64.299 62.300 0.178 0.000 1.024 256 V CB -1.817 30.110 31.823 0.172 0.000 0.648 256 V HN 0.634 nan 8.190 nan 0.000 0.447 257 A N 0.562 123.415 122.820 0.056 0.000 1.908 257 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 257 A C 2.425 180.018 177.584 0.015 0.000 1.181 257 A CA 2.087 54.138 52.037 0.023 0.000 0.627 257 A CB -1.310 17.697 19.000 0.011 0.000 0.818 257 A HN 0.536 nan 8.150 nan 0.000 0.445 258 G N 0.201 109.010 108.800 0.015 0.000 2.480 258 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.216 258 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.216 258 G C 1.529 176.433 174.900 0.007 0.000 1.200 258 G CA 1.254 46.355 45.100 0.002 0.000 0.782 258 G HN 0.489 nan 8.290 nan 0.000 0.554 259 I N 1.571 122.155 120.570 0.024 0.000 2.163 259 I HA -0.188 3.982 4.170 -0.001 0.000 0.243 259 I C 3.318 179.451 176.117 0.027 0.000 1.085 259 I CA 1.126 62.445 61.300 0.031 0.000 1.347 259 I CB -0.311 37.731 38.000 0.071 0.000 1.044 259 I HN 0.240 nan 8.210 nan 0.000 0.408 260 A N 0.424 123.261 122.820 0.029 0.000 1.940 260 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 260 A C 2.252 179.837 177.584 0.002 0.000 1.176 260 A CA 2.188 54.233 52.037 0.014 0.000 0.631 260 A CB -0.706 18.298 19.000 0.007 0.000 0.814 260 A HN 0.532 nan 8.150 nan 0.000 0.446 261 S N -2.146 113.554 115.700 0.000 0.000 2.614 261 S HA 0.437 4.907 4.470 -0.001 0.000 0.230 261 S C 1.124 175.720 174.600 -0.006 0.000 0.952 261 S CA 0.888 59.084 58.200 -0.006 0.000 0.949 261 S CB -0.274 62.920 63.200 -0.009 0.000 0.786 261 S HN 1.948 nan 8.310 nan 0.000 0.478 262 G N 0.939 109.737 108.800 -0.004 0.000 2.157 262 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.248 262 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.248 262 G C -0.038 174.857 174.900 -0.010 0.000 0.979 262 G CA 0.124 45.221 45.100 -0.005 0.000 0.650 262 G HN 0.550 nan 8.290 nan 0.000 0.529 263 L N 1.536 122.752 121.223 -0.012 0.000 2.464 263 L HA 0.477 4.817 4.340 -0.001 0.000 0.264 263 L C 1.676 178.531 176.870 -0.026 0.000 1.199 263 L CA 0.067 54.896 54.840 -0.019 0.000 0.818 263 L CB 0.774 42.820 42.059 -0.021 0.000 1.102 263 L HN 0.481 nan 8.230 nan 0.000 0.473 264 S N 0.794 116.474 115.700 -0.033 0.000 2.584 264 S HA 0.106 4.576 4.470 -0.001 0.000 0.270 264 S C 1.184 175.737 174.600 -0.078 0.000 1.346 264 S CA -0.525 57.646 58.200 -0.048 0.000 1.018 264 S CB 0.670 63.844 63.200 -0.043 0.000 0.899 264 S HN 0.521 nan 8.310 nan 0.000 0.542 265 I N 1.458 121.955 120.570 -0.121 0.000 2.145 265 I HA -0.271 3.898 4.170 -0.001 0.000 0.244 265 I C 2.587 178.559 176.117 -0.241 0.000 1.075 265 I CA 2.078 63.230 61.300 -0.247 0.000 1.332 265 I CB -0.444 37.343 38.000 -0.353 0.000 1.033 265 I HN 0.750 nan 8.210 nan 0.000 0.410 266 E N 0.462 120.570 120.200 -0.153 0.000 2.058 266 E HA -0.215 4.135 4.350 -0.001 0.000 0.194 266 E C 2.176 178.775 176.600 -0.002 0.000 0.997 266 E CA 1.185 57.551 56.400 -0.056 0.000 0.801 266 E CB -0.075 29.606 29.700 -0.032 0.000 0.746 266 E HN 0.270 nan 8.360 nan 0.000 0.450 267 K N 0.048 120.431 120.400 -0.029 0.000 2.103 267 K HA 0.073 4.392 4.320 -0.001 0.000 0.204 267 K C 2.106 178.688 176.600 -0.030 0.000 1.052 267 K CA 0.948 57.218 56.287 -0.028 0.000 0.945 267 K CB -0.225 32.258 32.500 -0.029 0.000 0.722 267 K HN 0.131 nan 8.250 nan 0.000 0.443 268 A N 1.121 123.922 122.820 -0.032 0.000 1.908 268 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 268 A C 2.047 179.632 177.584 0.002 0.000 1.181 268 A CA 1.276 53.298 52.037 -0.026 0.000 0.627 268 A CB -0.663 18.312 19.000 -0.040 0.000 0.818 268 A HN 0.280 nan 8.150 nan 0.000 0.445 269 F N 0.519 120.358 119.950 -0.184 0.000 2.113 269 F HA -0.158 4.368 4.527 -0.001 0.000 0.297 269 F C 2.431 178.166 175.800 -0.108 0.000 1.103 269 F CA 2.009 59.904 58.000 -0.174 0.000 1.248 269 F CB -0.744 38.116 39.000 -0.232 0.000 0.999 269 F HN 0.403 nan 8.300 nan 0.000 0.475 270 Q N 0.078 119.773 119.800 -0.175 0.000 2.077 270 Q HA -0.356 3.984 4.340 -0.001 0.000 0.206 270 Q C 2.391 178.275 176.000 -0.193 0.000 0.989 270 Q CA 2.396 58.062 55.803 -0.229 0.000 0.853 270 Q CB -0.416 28.256 28.738 -0.110 0.000 0.907 270 Q HN 0.669 nan 8.270 nan 0.000 0.418 271 Q N -0.472 119.257 119.800 -0.118 0.000 2.096 271 Q HA -0.206 4.134 4.340 -0.001 0.000 0.204 271 Q C 1.884 177.821 176.000 -0.104 0.000 0.982 271 Q CA 1.749 57.498 55.803 -0.090 0.000 0.850 271 Q CB -0.278 28.429 28.738 -0.052 0.000 0.901 271 Q HN 0.466 nan 8.270 nan 0.000 0.422 272 A N -0.167 122.585 122.820 -0.114 0.000 1.865 272 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 272 A C 2.236 179.725 177.584 -0.159 0.000 1.191 272 A CA 1.809 53.787 52.037 -0.099 0.000 0.623 272 A CB -0.915 18.058 19.000 -0.045 0.000 0.826 272 A HN 0.322 nan 8.150 nan 0.000 0.444 273 V N -0.248 119.488 119.914 -0.296 0.000 2.427 273 V HA -0.192 3.928 4.120 -0.001 0.000 0.248 273 V C 3.039 179.005 176.094 -0.214 0.000 1.051 273 V CA 1.743 63.865 62.300 -0.295 0.000 1.048 273 V CB -1.249 30.304 31.823 -0.450 0.000 0.666 273 V HN 0.631 nan 8.190 nan 0.000 0.456 274 A N -0.674 122.034 122.820 -0.187 0.000 1.883 274 A HA -0.286 4.034 4.320 -0.001 0.000 0.217 274 A C 2.398 179.903 177.584 -0.132 0.000 1.186 274 A CA 2.380 54.331 52.037 -0.143 0.000 0.624 274 A CB -1.204 17.732 19.000 -0.106 0.000 0.822 274 A HN 0.590 nan 8.150 nan 0.000 0.444 275 C N -1.126 118.109 119.300 -0.107 0.000 2.413 275 C HA -0.033 4.427 4.460 -0.001 0.000 0.277 275 C C 3.018 177.950 174.990 -0.097 0.000 1.228 275 C CA 0.775 59.744 59.018 -0.082 0.000 1.731 275 C CB -1.706 26.003 27.740 -0.051 0.000 2.042 275 C HN 0.714 nan 8.230 nan 0.000 0.468 276 G N -0.201 108.536 108.800 -0.106 0.000 2.422 276 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.218 276 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.218 276 G C 1.643 176.430 174.900 -0.189 0.000 1.140 276 G CA 1.633 46.668 45.100 -0.108 0.000 0.775 276 G HN 0.536 nan 8.290 nan 0.000 0.545 277 T N 1.668 116.062 114.554 -0.267 0.000 2.732 277 T HA 0.081 4.430 4.350 -0.001 0.000 0.261 277 T C 2.868 177.213 174.700 -0.591 0.000 1.040 277 T CA 1.389 63.189 62.100 -0.499 0.000 1.145 277 T CB -0.452 68.133 68.868 -0.471 0.000 0.866 277 T HN 0.337 nan 8.240 nan 0.000 0.427 278 A N 1.463 124.097 122.820 -0.310 0.000 1.908 278 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 278 A C 2.539 180.077 177.584 -0.076 0.000 1.181 278 A CA 2.250 54.201 52.037 -0.144 0.000 0.627 278 A CB -1.410 17.552 19.000 -0.063 0.000 0.818 278 A HN 0.481 nan 8.150 nan 0.000 0.445 279 T N 0.311 114.811 114.554 -0.090 0.000 2.652 279 T HA -0.073 4.277 4.350 -0.001 0.000 0.267 279 T C 2.255 176.942 174.700 -0.021 0.000 1.039 279 T CA 1.850 63.924 62.100 -0.042 0.000 1.153 279 T CB -0.600 68.244 68.868 -0.040 0.000 0.863 279 T HN 0.657 nan 8.240 nan 0.000 0.428 280 A N 1.341 124.107 122.820 -0.090 0.000 1.958 280 A HA -0.097 4.222 4.320 -0.001 0.000 0.221 280 A C 1.470 179.156 177.584 0.170 0.000 1.178 280 A CA 1.444 53.460 52.037 -0.035 0.000 0.642 280 A CB -0.825 18.075 19.000 -0.166 0.000 0.816 280 A HN 0.491 nan 8.150 nan 0.000 0.453 281 F N 0.285 120.238 119.950 0.004 0.000 2.676 281 F HA 0.289 4.815 4.527 -0.001 0.000 0.300 281 F C 0.542 176.345 175.800 0.006 0.000 1.160 281 F CA -0.898 57.105 58.000 0.004 0.000 1.401 281 F CB -0.616 38.383 39.000 -0.001 0.000 1.037 281 F HN 0.191 nan 8.300 nan 0.000 0.522 282 D N -0.578 119.928 120.400 0.177 0.000 2.596 282 D HA 0.131 4.770 4.640 -0.001 0.000 0.234 282 D C 0.668 177.016 176.300 0.081 0.000 1.181 282 D CA -0.188 53.872 54.000 0.101 0.000 0.856 282 D CB 1.826 42.663 40.800 0.063 0.000 1.498 282 D HN 0.105 nan 8.370 nan 0.000 0.446 283 E N 0.618 120.859 120.200 0.068 0.000 2.031 283 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 283 E C 0.110 176.746 176.600 0.060 0.000 0.994 283 E CA 1.191 57.642 56.400 0.084 0.000 0.800 283 E CB 0.299 30.056 29.700 0.095 0.000 0.752 283 E HN 0.391 nan 8.360 nan 0.000 0.447 284 D N -1.158 119.241 120.400 -0.001 0.000 2.574 284 D HA 0.287 4.927 4.640 -0.001 0.000 0.210 284 D C -0.554 175.712 176.300 -0.057 0.000 1.277 284 D CA -0.591 53.365 54.000 -0.074 0.000 1.121 284 D CB 0.668 41.342 40.800 -0.210 0.000 1.192 284 D HN -0.161 nan 8.370 nan 0.000 0.602 285 L N 0.972 122.138 121.223 -0.096 0.000 2.436 285 L HA 0.526 4.866 4.340 -0.001 0.000 0.265 285 L C 0.293 177.137 176.870 -0.044 0.000 1.168 285 L CA -0.952 53.853 54.840 -0.058 0.000 0.815 285 L CB 0.877 42.898 42.059 -0.063 0.000 1.109 285 L HN 0.358 nan 8.230 nan 0.000 0.462 286 A N 1.187 123.989 122.820 -0.030 0.000 2.407 286 A HA 0.409 4.729 4.320 -0.001 0.000 0.248 286 A C 0.447 178.017 177.584 -0.023 0.000 1.082 286 A CA -0.274 51.750 52.037 -0.021 0.000 0.785 286 A CB 0.170 19.156 19.000 -0.025 0.000 1.020 286 A HN 0.778 nan 8.150 nan 0.000 0.489 287 T N -0.561 113.984 114.554 -0.016 0.000 2.828 287 T HA 0.319 4.668 4.350 -0.001 0.000 0.290 287 T C 1.134 175.825 174.700 -0.015 0.000 1.019 287 T CA -0.178 61.912 62.100 -0.017 0.000 1.031 287 T CB 0.736 69.597 68.868 -0.013 0.000 1.001 287 T HN 0.640 nan 8.240 nan 0.000 0.531 288 R N 0.654 121.145 120.500 -0.016 0.000 2.091 288 R HA -0.086 4.254 4.340 -0.001 0.000 0.238 288 R C 1.560 177.853 176.300 -0.012 0.000 1.136 288 R CA 1.892 57.983 56.100 -0.015 0.000 0.959 288 R CB -1.144 29.147 30.300 -0.016 0.000 0.856 288 R HN 0.777 nan 8.270 nan 0.000 0.437 289 D N -0.322 120.073 120.400 -0.008 0.000 2.183 289 D HA -0.011 4.629 4.640 -0.001 0.000 0.203 289 D C 1.596 177.898 176.300 0.002 0.000 0.969 289 D CA 1.412 55.409 54.000 -0.004 0.000 0.842 289 D CB -0.254 40.544 40.800 -0.003 0.000 0.957 289 D HN 0.367 nan 8.370 nan 0.000 0.484 290 A N 0.472 123.296 122.820 0.006 0.000 1.898 290 A HA -0.098 4.222 4.320 -0.001 0.000 0.216 290 A C 2.273 179.862 177.584 0.008 0.000 1.181 290 A CA 0.739 52.788 52.037 0.020 0.000 0.620 290 A CB -0.607 18.411 19.000 0.030 0.000 0.819 290 A HN 0.170 nan 8.150 nan 0.000 0.442 291 I N -0.302 120.262 120.570 -0.010 0.000 2.142 291 I HA -0.214 3.955 4.170 -0.001 0.000 0.240 291 I C 2.474 178.577 176.117 -0.024 0.000 1.078 291 I CA 1.311 62.596 61.300 -0.026 0.000 1.343 291 I CB -0.321 37.661 38.000 -0.030 0.000 1.046 291 I HN 0.270 nan 8.210 nan 0.000 0.405 292 E N 0.847 121.037 120.200 -0.017 0.000 2.077 292 E HA -0.256 4.094 4.350 -0.001 0.000 0.193 292 E C 2.041 178.635 176.600 -0.011 0.000 0.989 292 E CA 1.104 57.494 56.400 -0.016 0.000 0.800 292 E CB -0.336 29.356 29.700 -0.013 0.000 0.746 292 E HN 0.409 nan 8.360 nan 0.000 0.452 293 K N 0.754 121.153 120.400 -0.002 0.000 2.044 293 K HA -0.121 4.198 4.320 -0.001 0.000 0.210 293 K C 2.182 178.788 176.600 0.010 0.000 1.049 293 K CA 1.248 57.539 56.287 0.008 0.000 0.927 293 K CB -0.138 32.374 32.500 0.019 0.000 0.713 293 K HN 0.051 nan 8.250 nan 0.000 0.443 294 I N 1.409 121.983 120.570 0.007 0.000 2.353 294 I HA -0.228 3.942 4.170 -0.001 0.000 0.248 294 I C 2.222 178.324 176.117 -0.025 0.000 1.119 294 I CA 1.152 62.454 61.300 0.003 0.000 1.417 294 I CB -0.294 37.701 38.000 -0.009 0.000 1.078 294 I HN 0.298 nan 8.210 nan 0.000 0.421 295 K N 0.752 121.129 120.400 -0.038 0.000 2.288 295 K HA -0.025 4.294 4.320 -0.001 0.000 0.201 295 K C 1.778 178.355 176.600 -0.038 0.000 1.048 295 K CA 1.221 57.477 56.287 -0.052 0.000 0.956 295 K CB -0.233 32.231 32.500 -0.060 0.000 0.746 295 K HN 0.075 nan 8.250 nan 0.000 0.461 296 S N 1.548 117.234 115.700 -0.023 0.000 2.442 296 S HA -0.106 4.363 4.470 -0.001 0.000 0.236 296 S C 1.565 176.158 174.600 -0.013 0.000 1.007 296 S CA 1.204 59.395 58.200 -0.016 0.000 0.965 296 S CB -0.078 63.117 63.200 -0.008 0.000 0.773 296 S HN 0.478 nan 8.310 nan 0.000 0.504 297 Q N 0.187 119.980 119.800 -0.012 0.000 2.378 297 Q HA 0.193 4.532 4.340 -0.001 0.000 0.216 297 Q C -0.209 175.782 176.000 -0.015 0.000 0.892 297 Q CA 0.060 55.861 55.803 -0.003 0.000 0.931 297 Q CB 0.440 29.188 28.738 0.017 0.000 1.086 297 Q HN 0.264 nan 8.270 nan 0.000 0.528 298 V N 2.315 122.206 119.914 -0.038 0.000 2.508 298 V HA 0.075 4.195 4.120 -0.001 0.000 0.281 298 V C 0.309 176.372 176.094 -0.050 0.000 1.041 298 V CA 0.175 62.438 62.300 -0.063 0.000 1.016 298 V CB 1.205 32.961 31.823 -0.113 0.000 0.984 298 V HN 0.122 nan 8.190 nan 0.000 0.478 299 T N 6.666 121.197 114.554 -0.038 0.000 2.845 299 T HA 0.520 4.870 4.350 -0.001 0.000 0.288 299 T C -0.225 174.465 174.700 -0.017 0.000 0.980 299 T CA -0.254 61.834 62.100 -0.020 0.000 1.071 299 T CB 0.842 69.707 68.868 -0.005 0.000 0.941 299 T HN 0.264 nan 8.240 nan 0.000 0.487 300 I N 2.691 123.262 120.570 0.002 0.000 2.406 300 I HA 0.464 4.633 4.170 -0.001 0.000 0.290 300 I C 0.006 176.149 176.117 0.043 0.000 0.999 300 I CA -0.557 60.763 61.300 0.034 0.000 1.124 300 I CB 1.618 39.636 38.000 0.031 0.000 1.289 300 I HN 0.581 nan 8.210 nan 0.000 0.441 301 S N 4.567 120.307 115.700 0.066 0.000 2.547 301 S HA 0.531 5.001 4.470 -0.001 0.000 0.281 301 S C -0.488 174.147 174.600 0.058 0.000 1.118 301 S CA -0.592 57.638 58.200 0.050 0.000 0.947 301 S CB 2.555 65.780 63.200 0.042 0.000 1.053 301 S HN 0.244 nan 8.310 nan 0.000 0.482 302 V N 4.252 124.188 119.914 0.038 0.000 2.508 302 V HA 0.169 4.288 4.120 -0.001 0.000 0.281 302 V C 1.024 177.134 176.094 0.027 0.000 1.041 302 V CA 0.114 62.432 62.300 0.032 0.000 1.016 302 V CB 0.480 32.314 31.823 0.018 0.000 0.984 302 V HN 0.856 nan 8.190 nan 0.000 0.478 303 L N 3.088 124.327 121.223 0.028 0.000 2.084 303 L HA 0.167 4.506 4.340 -0.001 0.000 0.202 303 L C 0.768 177.640 176.870 0.003 0.000 1.074 303 L CA 0.986 55.836 54.840 0.017 0.000 0.757 303 L CB 0.121 42.190 42.059 0.016 0.000 0.918 303 L HN 0.926 nan 8.230 nan 0.000 0.444 304 D N -2.177 118.222 120.400 -0.001 0.000 2.664 304 D HA 0.481 5.121 4.640 -0.001 0.000 0.292 304 D C 0.050 176.347 176.300 -0.005 0.000 1.214 304 D CA 0.247 54.242 54.000 -0.008 0.000 0.932 304 D CB 1.158 41.945 40.800 -0.022 0.000 1.420 304 D HN 0.147 nan 8.370 nan 0.000 0.471 305 G N -1.344 107.451 108.800 -0.009 0.000 2.698 305 G HA2 0.402 4.362 3.960 -0.001 0.000 0.233 305 G HA3 0.402 4.362 3.960 -0.001 0.000 0.233 305 G C -0.075 174.824 174.900 -0.000 0.000 1.352 305 G CA 0.799 45.895 45.100 -0.006 0.000 0.879 305 G HN 1.238 nan 8.290 nan 0.000 0.567 306 E N 0.000 120.201 120.200 0.002 0.000 2.725 306 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 306 E CA 0.000 56.401 56.400 0.001 0.000 0.976 306 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 306 E HN 0.000 nan 8.360 nan 0.000 0.440