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 1gq7_1_B DATA FIRST_RESID 9 DATA SEQUENCE SPRYAQIPTF MRLPHDPQPR GYDVVVIGAP YDGGTSYRPG ARFGPQAIRS DATA SEQUENCE ESGLIHGVGI DRGPGTFDLI NCVDAGDINL TPFDMNIAID TAQSHLSGLL DATA SEQUENCE KANAAFLMIG GDHSLTVAAL RAVAEQHGPL AVVHLDAHSD TNPAFYGGRY DATA SEQUENCE HHGTPFRHGI DEKLIDPAAM VQIGIRGHNP KPDSLDYARG HGVRVVTADE DATA SEQUENCE FGELGVGGTA DLIREKVGQR PVYVSVDIDV VDPAFAPGTG TPAPGGLLSR DATA SEQUENCE EVLALLRCVG DLKPVGFDVM EVSPLYDHGG ITSILATEIG AELLYQYARA DATA SEQUENCE H 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.504 174.600 -0.161 0.000 1.055 9 S CA 0.000 58.140 58.200 -0.099 0.000 1.107 9 S CB 0.000 63.154 63.200 -0.077 0.000 0.593 10 P HA 0.194 nan 4.420 nan 0.000 0.265 10 P C 0.213 177.228 177.300 -0.475 0.000 1.187 10 P CA -0.175 62.619 63.100 -0.509 0.000 0.766 10 P CB 0.700 31.806 31.700 -0.990 0.000 0.820 11 R N 1.174 121.469 120.500 -0.342 0.000 2.280 11 R HA -0.071 4.269 4.340 -0.000 0.000 0.207 11 R C 1.369 177.610 176.300 -0.098 0.000 1.043 11 R CA 1.021 57.038 56.100 -0.139 0.000 1.006 11 R CB -0.444 29.862 30.300 0.011 0.000 0.885 11 R HN 0.659 nan 8.270 nan 0.000 0.467 12 Y N -2.310 117.998 120.300 0.013 0.000 2.457 12 Y HA 0.506 5.056 4.550 -0.000 0.000 0.263 12 Y C 0.444 176.346 175.900 0.004 0.000 1.164 12 Y CA -1.172 56.932 58.100 0.006 0.000 1.274 12 Y CB -0.119 38.343 38.460 0.003 0.000 1.097 12 Y HN -0.162 nan 8.280 nan 0.000 0.523 13 A N 0.700 123.417 122.820 -0.172 0.000 2.295 13 A HA 0.716 5.036 4.320 -0.000 0.000 0.318 13 A C -0.493 177.071 177.584 -0.033 0.000 1.134 13 A CA -0.502 51.495 52.037 -0.068 0.000 0.827 13 A CB 0.514 19.417 19.000 -0.161 0.000 1.136 13 A HN 0.344 nan 8.150 nan 0.000 0.493 14 Q N -0.611 119.187 119.800 -0.003 0.000 3.236 14 Q HA -0.128 4.212 4.340 -0.000 0.000 0.024 14 Q C -0.495 175.508 176.000 0.004 0.000 1.713 14 Q CA 0.226 56.027 55.803 -0.003 0.000 0.236 14 Q CB -0.847 27.881 28.738 -0.016 0.000 0.735 14 Q HN 0.784 nan 8.270 nan 0.000 0.322 15 I N 3.032 123.600 120.570 -0.002 0.000 2.741 15 I HA 0.012 4.182 4.170 -0.000 0.000 0.288 15 I C -1.170 174.937 176.117 -0.016 0.000 1.192 15 I CA -0.830 60.463 61.300 -0.012 0.000 1.426 15 I CB -0.912 37.070 38.000 -0.031 0.000 1.367 15 I HN 0.399 nan 8.210 nan 0.000 0.563 16 P HA 0.165 nan 4.420 nan 0.000 0.271 16 P C -0.385 176.912 177.300 -0.004 0.000 1.226 16 P CA -0.046 63.056 63.100 0.003 0.000 0.765 16 P CB 0.650 32.363 31.700 0.021 0.000 0.835 17 T N -0.153 114.409 114.554 0.012 0.000 2.916 17 T HA 0.420 4.770 4.350 -0.000 0.000 0.292 17 T C -0.311 174.448 174.700 0.099 0.000 1.064 17 T CA -0.898 61.228 62.100 0.043 0.000 1.011 17 T CB 0.869 69.756 68.868 0.032 0.000 1.152 17 T HN 0.151 nan 8.240 nan 0.000 0.510 18 F N 3.271 123.226 119.950 0.010 0.000 2.571 18 F HA 0.262 4.789 4.527 -0.000 0.000 0.390 18 F C 1.444 177.280 175.800 0.060 0.000 1.043 18 F CA -0.199 57.823 58.000 0.036 0.000 1.164 18 F CB -0.603 38.422 39.000 0.043 0.000 1.049 18 F HN 0.770 nan 8.300 nan 0.000 0.552 19 M N 5.374 124.682 119.600 -0.486 0.000 2.576 19 M HA -0.384 4.096 4.480 -0.000 0.000 0.200 19 M C 0.748 177.020 176.300 -0.048 0.000 0.487 19 M CA 1.062 56.193 55.300 -0.283 0.000 0.553 19 M CB -1.349 31.105 32.600 -0.243 0.000 2.042 19 M HN 0.779 nan 8.290 nan 0.000 0.758 20 R N -1.953 118.523 120.500 -0.041 0.000 3.758 20 R HA -0.173 4.167 4.340 -0.000 0.000 0.299 20 R C -0.201 176.071 176.300 -0.045 0.000 1.182 20 R CA 0.760 56.850 56.100 -0.016 0.000 0.809 20 R CB -2.075 28.230 30.300 0.007 0.000 1.249 20 R HN 0.555 nan 8.270 nan 0.000 0.497 21 L N 0.636 121.813 121.223 -0.077 0.000 2.472 21 L HA 0.226 4.566 4.340 -0.000 0.000 0.260 21 L C -1.506 175.326 176.870 -0.063 0.000 1.209 21 L CA -1.692 53.048 54.840 -0.166 0.000 0.817 21 L CB 0.157 42.100 42.059 -0.193 0.000 1.106 21 L HN -0.189 nan 8.230 nan 0.000 0.479 22 P HA 0.038 nan 4.420 nan 0.000 0.270 22 P C -1.287 176.038 177.300 0.041 0.000 1.223 22 P CA -0.004 63.097 63.100 0.002 0.000 0.785 22 P CB 0.400 32.106 31.700 0.009 0.000 0.923 23 H N 1.207 120.256 119.070 -0.035 0.000 2.457 23 H HA 0.529 5.085 4.556 -0.000 0.000 0.335 23 H C -1.177 174.131 175.328 -0.032 0.000 1.115 23 H CA -0.263 55.763 56.048 -0.036 0.000 1.219 23 H CB 0.675 30.429 29.762 -0.013 0.000 1.471 23 H HN 0.143 nan 8.280 nan 0.000 0.491 24 D N 6.250 126.301 120.400 -0.582 0.000 2.354 24 D HA 0.108 4.748 4.640 -0.000 0.000 0.230 24 D C -2.215 173.835 176.300 -0.417 0.000 1.361 24 D CA -1.497 52.233 54.000 -0.451 0.000 0.992 24 D CB 1.891 42.567 40.800 -0.207 0.000 1.409 24 D HN 0.383 nan 8.370 nan 0.000 0.573 25 P HA -0.079 nan 4.420 nan 0.000 0.222 25 P C 0.372 177.628 177.300 -0.074 0.000 1.147 25 P CA 1.031 64.033 63.100 -0.164 0.000 0.790 25 P CB 0.345 31.991 31.700 -0.090 0.000 0.780 26 Q N 0.724 120.473 119.800 -0.085 0.000 2.943 26 Q HA 0.394 4.734 4.340 -0.000 0.000 0.327 26 Q C -2.503 173.491 176.000 -0.010 0.000 0.937 26 Q CA -1.866 53.910 55.803 -0.045 0.000 0.914 26 Q CB -0.143 28.572 28.738 -0.039 0.000 1.339 26 Q HN 0.311 nan 8.270 nan 0.000 0.417 27 P HA 0.582 nan 4.420 nan 0.000 0.271 27 P C -0.292 177.116 177.300 0.180 0.000 1.216 27 P CA 0.320 63.466 63.100 0.077 0.000 0.776 27 P CB 0.925 32.556 31.700 -0.114 0.000 0.881 28 R N 0.437 121.126 120.500 0.315 0.000 2.522 28 R HA 0.598 4.938 4.340 -0.000 0.000 0.283 28 R C 0.646 177.005 176.300 0.097 0.000 1.074 28 R CA -0.136 56.068 56.100 0.172 0.000 0.925 28 R CB 0.361 30.706 30.300 0.075 0.000 1.205 28 R HN 0.843 nan 8.270 nan 0.000 0.436 29 G N 0.173 109.011 108.800 0.063 0.000 2.157 29 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.239 29 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.239 29 G C -0.135 174.693 174.900 -0.119 0.000 0.982 29 G CA 0.469 45.528 45.100 -0.068 0.000 0.650 29 G HN 0.921 nan 8.290 nan 0.000 0.527 30 Y N 0.661 120.980 120.300 0.031 0.000 2.374 30 Y HA 0.495 5.045 4.550 -0.000 0.000 0.322 30 Y C 1.516 177.447 175.900 0.050 0.000 1.275 30 Y CA -0.385 57.740 58.100 0.042 0.000 1.307 30 Y CB 0.672 39.155 38.460 0.038 0.000 1.282 30 Y HN -0.018 nan 8.280 nan 0.000 0.509 31 D N 0.059 120.602 120.400 0.239 0.000 2.120 31 D HA 0.017 4.657 4.640 -0.000 0.000 0.202 31 D C -0.408 175.919 176.300 0.044 0.000 0.972 31 D CA 1.401 55.506 54.000 0.174 0.000 0.837 31 D CB 0.271 41.219 40.800 0.248 0.000 0.989 31 D HN 0.140 nan 8.370 nan 0.000 0.469 32 V N 1.618 121.561 119.914 0.048 0.000 2.623 32 V HA 0.271 4.391 4.120 -0.000 0.000 0.304 32 V C -0.202 175.924 176.094 0.054 0.000 1.054 32 V CA -0.823 61.456 62.300 -0.035 0.000 0.882 32 V CB 2.661 34.411 31.823 -0.121 0.000 1.002 32 V HN -0.224 nan 8.190 nan 0.000 0.424 33 V N 5.059 125.014 119.914 0.068 0.000 2.398 33 V HA 0.434 4.554 4.120 -0.000 0.000 0.286 33 V C -0.006 176.126 176.094 0.064 0.000 1.026 33 V CA -0.665 61.651 62.300 0.027 0.000 0.868 33 V CB 1.920 33.770 31.823 0.044 0.000 0.982 33 V HN 0.627 nan 8.190 nan 0.000 0.443 34 V N 6.448 126.365 119.914 0.004 0.000 2.406 34 V HA 0.431 4.551 4.120 -0.000 0.000 0.272 34 V C -0.184 175.874 176.094 -0.059 0.000 1.043 34 V CA -0.210 62.063 62.300 -0.045 0.000 0.915 34 V CB 1.210 32.980 31.823 -0.087 0.000 0.988 34 V HN 0.696 nan 8.190 nan 0.000 0.466 35 I N 4.277 124.795 120.570 -0.087 0.000 2.498 35 I HA 0.799 4.969 4.170 -0.000 0.000 0.290 35 I C 0.472 176.493 176.117 -0.160 0.000 1.032 35 I CA 0.033 61.252 61.300 -0.134 0.000 1.073 35 I CB 1.792 39.667 38.000 -0.209 0.000 1.251 35 I HN 0.619 nan 8.210 nan 0.000 0.426 36 G N 5.444 114.157 108.800 -0.145 0.000 2.377 36 G HA2 0.642 4.602 3.960 -0.000 0.000 0.299 36 G HA3 0.642 4.602 3.960 -0.000 0.000 0.299 36 G C -0.963 173.841 174.900 -0.159 0.000 1.150 36 G CA -0.338 44.688 45.100 -0.123 0.000 0.847 36 G HN 0.958 nan 8.290 nan 0.000 0.501 37 A N 3.750 126.499 122.820 -0.119 0.000 2.978 37 A HA 0.623 4.943 4.320 -0.000 0.000 0.341 37 A C -2.329 175.226 177.584 -0.049 0.000 1.105 37 A CA -1.299 50.669 52.037 -0.116 0.000 0.819 37 A CB 1.154 20.088 19.000 -0.110 0.000 1.080 37 A HN 0.459 nan 8.150 nan 0.000 0.476 38 P HA 0.155 nan 4.420 nan 0.000 0.256 38 P C -1.174 176.103 177.300 -0.039 0.000 1.688 38 P CA 0.513 63.567 63.100 -0.076 0.000 1.162 38 P CB -0.621 31.015 31.700 -0.107 0.000 1.870 39 Y N 2.791 122.987 120.300 -0.172 0.000 2.482 39 Y HA 0.350 4.900 4.550 -0.000 0.000 0.334 39 Y C -0.868 174.954 175.900 -0.130 0.000 1.091 39 Y CA -0.857 57.140 58.100 -0.170 0.000 1.027 39 Y CB 1.968 40.337 38.460 -0.152 0.000 1.306 39 Y HN 0.104 nan 8.280 nan 0.000 0.446 40 D N 1.224 121.136 120.400 -0.813 0.000 2.594 40 D HA 0.192 4.832 4.640 -0.000 0.000 0.256 40 D C 1.387 177.208 176.300 -0.797 0.000 1.393 40 D CA 0.318 53.943 54.000 -0.625 0.000 0.797 40 D CB 0.282 40.891 40.800 -0.318 0.000 1.110 40 D HN 0.747 nan 8.370 nan 0.000 0.495 41 G N 0.486 108.350 108.800 -1.560 0.000 2.527 41 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.219 41 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.219 41 G C 1.297 176.002 174.900 -0.324 0.000 1.117 41 G CA 0.569 45.185 45.100 -0.808 0.000 0.759 41 G HN 0.435 nan 8.290 nan 0.000 0.556 42 G N -0.055 108.567 108.800 -0.296 0.000 2.986 42 G HA2 0.223 4.183 3.960 -0.000 0.000 0.213 42 G HA3 0.223 4.183 3.960 -0.000 0.000 0.213 42 G C 0.917 175.607 174.900 -0.349 0.000 1.156 42 G CA 0.577 45.632 45.100 -0.075 0.000 0.763 42 G HN 0.516 nan 8.290 nan 0.000 0.547 43 T N -0.252 114.022 114.554 -0.467 0.000 2.888 43 T HA 0.322 4.672 4.350 -0.000 0.000 0.301 43 T C 1.462 175.907 174.700 -0.425 0.000 1.001 43 T CA 0.426 62.112 62.100 -0.689 0.000 1.147 43 T CB 1.630 70.317 68.868 -0.303 0.000 0.931 43 T HN 0.169 nan 8.240 nan 0.000 0.541 44 S N 1.610 117.093 115.700 -0.362 0.000 2.503 44 S HA 0.116 4.586 4.470 -0.000 0.000 0.215 44 S C 0.834 175.522 174.600 0.147 0.000 1.003 44 S CA -0.434 57.779 58.200 0.021 0.000 0.910 44 S CB -0.458 62.862 63.200 0.199 0.000 0.790 44 S HN 0.805 nan 8.310 nan 0.000 0.514 45 Y N 1.855 122.144 120.300 -0.019 0.000 2.941 45 Y HA 0.505 5.055 4.550 -0.000 0.000 0.133 45 Y C 0.025 175.906 175.900 -0.031 0.000 0.874 45 Y CA -0.803 57.290 58.100 -0.012 0.000 1.843 45 Y CB 0.076 38.536 38.460 0.001 0.000 1.233 45 Y HN -0.023 nan 8.280 nan 0.000 0.325 46 R N 2.813 123.307 120.500 -0.010 0.000 2.298 46 R HA 0.264 4.604 4.340 -0.000 0.000 0.310 46 R C -2.394 173.891 176.300 -0.024 0.000 1.068 46 R CA -1.631 54.404 56.100 -0.110 0.000 0.957 46 R CB 0.473 30.577 30.300 -0.327 0.000 1.003 46 R HN 0.260 nan 8.270 nan 0.000 0.454 47 P HA 0.272 nan 4.420 nan 0.000 0.306 47 P C 0.218 177.586 177.300 0.114 0.000 1.309 47 P CA -0.181 62.922 63.100 0.005 0.000 0.759 47 P CB 1.038 32.724 31.700 -0.024 0.000 1.314 48 G N -1.793 107.050 108.800 0.072 0.000 2.284 48 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.201 48 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.201 48 G C 1.131 176.107 174.900 0.127 0.000 0.998 48 G CA 0.527 45.738 45.100 0.185 0.000 0.651 48 G HN 0.670 nan 8.290 nan 0.000 0.489 49 A N 1.236 124.079 122.820 0.038 0.000 2.178 49 A HA 0.104 4.424 4.320 -0.000 0.000 0.218 49 A C 2.184 179.736 177.584 -0.054 0.000 1.157 49 A CA 2.140 54.191 52.037 0.023 0.000 0.689 49 A CB -0.565 18.442 19.000 0.012 0.000 0.787 49 A HN 1.015 nan 8.150 nan 0.000 0.465 50 R N -1.840 118.541 120.500 -0.199 0.000 2.237 50 R HA -0.042 4.298 4.340 -0.000 0.000 0.219 50 R C 0.628 176.681 176.300 -0.411 0.000 1.080 50 R CA 1.503 57.393 56.100 -0.350 0.000 0.995 50 R CB -0.491 29.481 30.300 -0.547 0.000 0.875 50 R HN 0.400 nan 8.270 nan 0.000 0.462 51 F N 0.842 120.793 119.950 0.000 0.000 2.727 51 F HA 0.390 4.917 4.527 -0.000 0.000 0.302 51 F C 2.273 178.085 175.800 0.020 0.000 1.097 51 F CA 0.017 58.021 58.000 0.006 0.000 1.330 51 F CB 0.169 39.173 39.000 0.006 0.000 1.084 51 F HN 0.121 nan 8.300 nan 0.000 0.578 52 G N 1.846 110.730 108.800 0.139 0.000 2.491 52 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 52 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 52 G C -0.530 174.428 174.900 0.096 0.000 1.180 52 G CA 0.895 46.062 45.100 0.111 0.000 0.774 52 G HN 0.211 nan 8.290 nan 0.000 0.562 53 P HA -0.136 nan 4.420 nan 0.000 0.216 53 P C 1.852 179.203 177.300 0.085 0.000 1.153 53 P CA 1.700 64.831 63.100 0.052 0.000 0.858 53 P CB -0.081 31.624 31.700 0.007 0.000 0.789 54 Q N -0.557 119.303 119.800 0.100 0.000 2.050 54 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 54 Q C 2.050 178.111 176.000 0.102 0.000 0.980 54 Q CA 1.941 57.807 55.803 0.106 0.000 0.840 54 Q CB -0.683 28.146 28.738 0.153 0.000 0.898 54 Q HN 0.097 nan 8.270 nan 0.000 0.424 55 A N 0.656 123.545 122.820 0.115 0.000 1.898 55 A HA -0.145 4.174 4.320 -0.000 0.000 0.216 55 A C 2.006 179.648 177.584 0.096 0.000 1.181 55 A CA 1.276 53.368 52.037 0.091 0.000 0.620 55 A CB -0.654 18.404 19.000 0.096 0.000 0.819 55 A HN 0.490 nan 8.150 nan 0.000 0.442 56 I N -0.894 119.749 120.570 0.121 0.000 2.226 56 I HA -0.279 3.890 4.170 -0.000 0.000 0.245 56 I C 2.808 179.033 176.117 0.179 0.000 1.100 56 I CA 1.379 62.774 61.300 0.158 0.000 1.374 56 I CB -0.343 37.772 38.000 0.191 0.000 1.057 56 I HN 0.299 nan 8.210 nan 0.000 0.413 57 R N 0.001 120.608 120.500 0.178 0.000 2.081 57 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 57 R C 2.564 178.911 176.300 0.078 0.000 1.131 57 R CA 1.678 57.874 56.100 0.159 0.000 0.960 57 R CB -0.498 29.880 30.300 0.128 0.000 0.856 57 R HN 0.280 nan 8.270 nan 0.000 0.436 58 S N 0.703 116.444 115.700 0.068 0.000 2.359 58 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 58 S C 1.654 176.278 174.600 0.039 0.000 1.035 58 S CA 1.318 59.546 58.200 0.048 0.000 1.018 58 S CB 0.001 63.226 63.200 0.042 0.000 0.876 58 S HN 0.257 nan 8.310 nan 0.000 0.448 59 E N 1.000 121.223 120.200 0.038 0.000 2.371 59 E HA 0.031 4.381 4.350 -0.000 0.000 0.194 59 E C 2.135 178.730 176.600 -0.010 0.000 1.012 59 E CA 0.771 57.184 56.400 0.022 0.000 0.860 59 E CB -0.317 29.400 29.700 0.028 0.000 0.811 59 E HN 0.752 nan 8.360 nan 0.000 0.502 60 S N 0.169 115.849 115.700 -0.033 0.000 2.537 60 S HA -0.056 4.414 4.470 -0.000 0.000 0.240 60 S C 2.007 176.533 174.600 -0.124 0.000 0.981 60 S CA 0.826 58.942 58.200 -0.140 0.000 0.948 60 S CB -0.533 62.490 63.200 -0.295 0.000 0.759 60 S HN 0.247 nan 8.310 nan 0.000 0.531 61 G N 1.734 110.506 108.800 -0.046 0.000 2.448 61 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.219 61 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.219 61 G C 1.246 176.133 174.900 -0.021 0.000 1.127 61 G CA 0.751 45.845 45.100 -0.009 0.000 0.766 61 G HN 0.582 nan 8.290 nan 0.000 0.552 62 L N 0.329 121.511 121.223 -0.069 0.000 2.395 62 L HA 0.202 4.542 4.340 -0.000 0.000 0.218 62 L C 0.294 176.956 176.870 -0.346 0.000 1.130 62 L CA 0.077 54.837 54.840 -0.133 0.000 0.826 62 L CB 0.008 42.018 42.059 -0.081 0.000 0.941 62 L HN 0.066 nan 8.230 nan 0.000 0.451 63 I N -0.288 120.096 120.570 -0.311 0.000 2.339 63 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 63 I C 0.131 176.064 176.117 -0.306 0.000 0.994 63 I CA -0.381 60.698 61.300 -0.369 0.000 1.191 63 I CB 0.679 38.539 38.000 -0.233 0.000 1.343 63 I HN 0.031 nan 8.210 nan 0.000 0.458 64 H N 3.922 122.958 119.070 -0.056 0.000 2.669 64 H HA 0.457 5.013 4.556 -0.000 0.000 0.318 64 H C 1.052 176.309 175.328 -0.119 0.000 1.429 64 H CA -0.674 55.358 56.048 -0.026 0.000 1.460 64 H CB 0.610 30.362 29.762 -0.017 0.000 1.784 64 H HN 0.647 nan 8.280 nan 0.000 0.750 65 G N -0.132 108.642 108.800 -0.044 0.000 2.744 65 G HA2 0.059 4.018 3.960 -0.000 0.000 0.211 65 G HA3 0.059 4.018 3.960 -0.000 0.000 0.211 65 G C 0.114 174.886 174.900 -0.213 0.000 1.146 65 G CA -0.037 44.819 45.100 -0.408 0.000 0.787 65 G HN 0.288 nan 8.290 nan 0.000 0.534 66 V N 2.370 122.242 119.914 -0.069 0.000 2.381 66 V HA 0.421 4.541 4.120 -0.000 0.000 0.257 66 V C 1.465 177.505 176.094 -0.090 0.000 1.057 66 V CA -0.155 62.109 62.300 -0.060 0.000 1.013 66 V CB 0.054 31.873 31.823 -0.007 0.000 1.069 66 V HN 0.234 nan 8.190 nan 0.000 0.484 67 G N 5.074 113.761 108.800 -0.188 0.000 2.608 67 G HA2 0.423 4.383 3.960 -0.000 0.000 0.212 67 G HA3 0.423 4.383 3.960 -0.000 0.000 0.212 67 G C -0.119 174.704 174.900 -0.128 0.000 1.572 67 G CA -0.517 44.459 45.100 -0.207 0.000 1.064 67 G HN 0.564 nan 8.290 nan 0.000 0.556 68 I N -0.040 120.452 120.570 -0.129 0.000 2.447 68 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 68 I C -0.750 175.322 176.117 -0.074 0.000 1.023 68 I CA -0.344 60.910 61.300 -0.078 0.000 1.083 68 I CB 2.095 40.060 38.000 -0.059 0.000 1.245 68 I HN 0.418 nan 8.210 nan 0.000 0.434 69 D N 2.374 122.744 120.400 -0.050 0.000 3.012 69 D HA -0.200 4.440 4.640 -0.000 0.000 0.222 69 D C 0.487 176.764 176.300 -0.038 0.000 1.167 69 D CA 1.383 55.363 54.000 -0.034 0.000 0.854 69 D CB -0.958 39.827 40.800 -0.026 0.000 1.107 69 D HN 0.753 nan 8.370 nan 0.000 0.421 70 R N 0.555 121.014 120.500 -0.069 0.000 2.603 70 R HA 0.836 5.176 4.340 -0.000 0.000 0.225 70 R C 1.443 177.742 176.300 -0.000 0.000 1.300 70 R CA 0.181 56.239 56.100 -0.070 0.000 1.075 70 R CB -0.521 29.618 30.300 -0.269 0.000 1.663 70 R HN 0.116 nan 8.270 nan 0.000 0.546 71 G N -0.449 108.395 108.800 0.074 0.000 2.608 71 G HA2 0.268 4.228 3.960 -0.000 0.000 0.212 71 G HA3 0.268 4.228 3.960 -0.000 0.000 0.212 71 G C -1.246 173.688 174.900 0.057 0.000 1.572 71 G CA 0.369 45.521 45.100 0.086 0.000 1.064 71 G HN 0.553 nan 8.290 nan 0.000 0.556 72 P HA 0.232 nan 4.420 nan 0.000 0.237 72 P C 0.351 177.684 177.300 0.055 0.000 1.178 72 P CA 1.299 64.433 63.100 0.057 0.000 0.766 72 P CB 0.223 31.962 31.700 0.065 0.000 0.876 73 G N -1.703 107.137 108.800 0.067 0.000 2.885 73 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.685 73 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.685 73 G C 0.701 175.640 174.900 0.065 0.000 1.216 73 G CA -0.332 44.784 45.100 0.027 0.000 0.790 73 G HN -0.076 nan 8.290 nan 0.000 0.631 74 T N 1.955 116.514 114.554 0.008 0.000 2.649 74 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 74 T C 2.000 176.737 174.700 0.063 0.000 1.036 74 T CA 2.583 64.687 62.100 0.006 0.000 1.157 74 T CB -0.259 68.465 68.868 -0.240 0.000 0.861 74 T HN 0.501 nan 8.240 nan 0.000 0.445 75 F N 1.442 121.482 119.950 0.149 0.000 2.771 75 F HA 0.110 4.637 4.527 -0.000 0.000 0.299 75 F C 1.847 177.713 175.800 0.111 0.000 1.177 75 F CA -0.388 57.689 58.000 0.129 0.000 1.450 75 F CB -0.475 38.590 39.000 0.110 0.000 1.114 75 F HN 0.183 nan 8.300 nan 0.000 0.587 76 D N -0.807 119.741 120.400 0.245 0.000 2.389 76 D HA 0.138 4.778 4.640 -0.000 0.000 0.206 76 D C 2.237 178.627 176.300 0.149 0.000 1.055 76 D CA 0.424 54.527 54.000 0.171 0.000 0.856 76 D CB 0.401 41.275 40.800 0.124 0.000 0.957 76 D HN 0.280 nan 8.370 nan 0.000 0.509 77 L N 0.430 121.752 121.223 0.164 0.000 2.253 77 L HA 0.234 4.574 4.340 -0.000 0.000 0.205 77 L C 1.161 178.131 176.870 0.167 0.000 1.078 77 L CA 0.557 55.480 54.840 0.140 0.000 0.805 77 L CB 0.094 42.225 42.059 0.120 0.000 0.963 77 L HN -0.058 nan 8.230 nan 0.000 0.459 78 I N -3.810 116.896 120.570 0.227 0.000 3.074 78 I HA 0.378 4.548 4.170 -0.000 0.000 0.310 78 I C -1.284 174.999 176.117 0.277 0.000 1.153 78 I CA -0.898 60.555 61.300 0.255 0.000 0.993 78 I CB 2.130 40.324 38.000 0.323 0.000 1.237 78 I HN -0.096 nan 8.210 nan 0.000 0.443 79 N N 2.519 121.366 118.700 0.246 0.000 2.437 79 N HA 0.573 5.313 4.740 -0.000 0.000 0.259 79 N C -1.208 174.515 175.510 0.356 0.000 0.983 79 N CA -0.486 52.724 53.050 0.266 0.000 0.937 79 N CB 1.385 39.970 38.487 0.163 0.000 1.122 79 N HN 0.521 nan 8.380 nan 0.000 0.499 80 C N 1.549 121.010 119.300 0.268 0.000 2.719 80 C HA 0.803 5.262 4.460 -0.000 0.000 0.327 80 C C -0.068 174.876 174.990 -0.077 0.000 1.238 80 C CA -0.761 58.336 59.018 0.131 0.000 1.727 80 C CB 1.539 29.380 27.740 0.168 0.000 2.256 80 C HN 0.476 nan 8.230 nan 0.000 0.489 81 V N 0.594 120.371 119.914 -0.229 0.000 3.204 81 V HA 0.507 4.627 4.120 -0.000 0.000 0.298 81 V C -1.893 174.101 176.094 -0.166 0.000 1.328 81 V CA -0.238 61.862 62.300 -0.333 0.000 1.035 81 V CB 2.233 33.538 31.823 -0.863 0.000 1.095 81 V HN 0.956 nan 8.190 nan 0.000 0.442 82 D N 3.688 124.049 120.400 -0.065 0.000 2.359 82 D HA 0.526 5.166 4.640 -0.000 0.000 0.230 82 D C 0.483 176.833 176.300 0.083 0.000 1.118 82 D CA 0.266 54.297 54.000 0.051 0.000 0.844 82 D CB 1.904 42.784 40.800 0.133 0.000 1.059 82 D HN 0.789 nan 8.370 nan 0.000 0.493 83 A N 3.080 125.911 122.820 0.019 0.000 2.302 83 A HA 0.509 4.829 4.320 -0.000 0.000 0.219 83 A C 1.259 178.916 177.584 0.122 0.000 1.243 83 A CA 0.636 52.681 52.037 0.013 0.000 0.856 83 A CB -0.597 18.401 19.000 -0.004 0.000 0.893 83 A HN 0.876 nan 8.150 nan 0.000 0.491 84 G N -0.349 108.569 108.800 0.198 0.000 2.553 84 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.242 84 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.242 84 G C -0.837 174.070 174.900 0.011 0.000 1.277 84 G CA 0.047 45.241 45.100 0.156 0.000 0.910 84 G HN 0.409 nan 8.290 nan 0.000 0.576 85 D N -0.336 120.050 120.400 -0.024 0.000 2.374 85 D HA 0.644 5.284 4.640 -0.000 0.000 0.239 85 D C 0.319 176.492 176.300 -0.213 0.000 0.991 85 D CA -0.445 53.483 54.000 -0.120 0.000 0.960 85 D CB 1.470 42.218 40.800 -0.087 0.000 1.284 85 D HN 0.522 nan 8.370 nan 0.000 0.512 86 I N 1.404 121.769 120.570 -0.341 0.000 2.395 86 I HA 0.076 4.246 4.170 -0.000 0.000 0.289 86 I C 0.534 176.544 176.117 -0.180 0.000 1.023 86 I CA -0.489 60.554 61.300 -0.427 0.000 1.350 86 I CB 0.475 38.172 38.000 -0.504 0.000 1.409 86 I HN -0.050 nan 8.210 nan 0.000 0.507 87 N N 7.925 126.577 118.700 -0.079 0.000 2.549 87 N HA 0.203 4.943 4.740 -0.000 0.000 0.267 87 N C -0.772 174.684 175.510 -0.090 0.000 1.182 87 N CA 0.141 53.155 53.050 -0.060 0.000 1.019 87 N CB 0.260 38.737 38.487 -0.016 0.000 1.380 87 N HN 0.387 nan 8.380 nan 0.000 0.505 88 L N 1.041 122.192 121.223 -0.120 0.000 2.264 88 L HA 0.223 4.563 4.340 -0.000 0.000 0.289 88 L C 1.236 178.043 176.870 -0.106 0.000 1.044 88 L CA -0.486 54.261 54.840 -0.154 0.000 0.807 88 L CB 1.356 43.294 42.059 -0.203 0.000 1.192 88 L HN 0.176 nan 8.230 nan 0.000 0.425 89 T N 3.937 118.426 114.554 -0.109 0.000 2.919 89 T HA 0.224 4.574 4.350 -0.000 0.000 0.302 89 T C -1.473 173.160 174.700 -0.113 0.000 1.031 89 T CA -1.122 60.903 62.100 -0.124 0.000 1.127 89 T CB 0.924 69.768 68.868 -0.039 0.000 0.952 89 T HN 0.496 nan 8.240 nan 0.000 0.540 90 P HA 0.212 nan 4.420 nan 0.000 0.261 90 P C 0.389 177.486 177.300 -0.339 0.000 1.268 90 P CA 0.112 62.975 63.100 -0.395 0.000 0.833 90 P CB 0.125 31.463 31.700 -0.604 0.000 1.231 91 F N -0.161 119.820 119.950 0.051 0.000 2.717 91 F HA 0.305 4.832 4.527 -0.000 0.000 0.295 91 F C 0.828 176.651 175.800 0.039 0.000 1.117 91 F CA -0.320 57.699 58.000 0.031 0.000 1.361 91 F CB 0.186 39.195 39.000 0.016 0.000 1.112 91 F HN -0.097 nan 8.300 nan 0.000 0.594 92 D N 0.396 120.910 120.400 0.190 0.000 2.478 92 D HA 0.101 4.741 4.640 -0.000 0.000 0.240 92 D C 0.891 177.251 176.300 0.101 0.000 1.364 92 D CA -0.018 54.059 54.000 0.130 0.000 0.987 92 D CB 1.159 42.018 40.800 0.099 0.000 1.328 92 D HN 0.092 nan 8.370 nan 0.000 0.584 93 M N 4.015 123.695 119.600 0.133 0.000 2.110 93 M HA -0.283 4.197 4.480 -0.000 0.000 0.257 93 M C 0.752 177.072 176.300 0.033 0.000 1.071 93 M CA 2.100 57.493 55.300 0.155 0.000 1.096 93 M CB -0.066 32.643 32.600 0.182 0.000 1.300 93 M HN 0.247 nan 8.290 nan 0.000 0.411 94 N N 0.469 119.214 118.700 0.075 0.000 2.120 94 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 94 N C 1.583 177.047 175.510 -0.076 0.000 1.024 94 N CA 1.813 54.892 53.050 0.048 0.000 0.852 94 N CB -0.403 38.147 38.487 0.104 0.000 1.003 94 N HN 0.452 nan 8.380 nan 0.000 0.424 95 I N 0.179 120.716 120.570 -0.055 0.000 2.315 95 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 95 I C 2.166 178.187 176.117 -0.161 0.000 1.117 95 I CA 0.788 62.041 61.300 -0.079 0.000 1.404 95 I CB -0.293 37.689 38.000 -0.030 0.000 1.071 95 I HN 0.143 nan 8.210 nan 0.000 0.419 96 A N 1.225 123.907 122.820 -0.229 0.000 1.898 96 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 96 A C 2.227 179.529 177.584 -0.470 0.000 1.181 96 A CA 1.241 53.034 52.037 -0.407 0.000 0.620 96 A CB -0.513 18.054 19.000 -0.722 0.000 0.819 96 A HN 0.274 nan 8.150 nan 0.000 0.442 97 I N 0.636 120.909 120.570 -0.494 0.000 2.226 97 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 97 I C 1.741 177.624 176.117 -0.390 0.000 1.100 97 I CA 1.546 62.520 61.300 -0.542 0.000 1.374 97 I CB -1.461 36.010 38.000 -0.882 0.000 1.057 97 I HN 0.301 nan 8.210 nan 0.000 0.413 98 D N 0.529 120.750 120.400 -0.298 0.000 2.117 98 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 98 D C 2.160 178.364 176.300 -0.161 0.000 0.982 98 D CA 1.517 55.399 54.000 -0.197 0.000 0.828 98 D CB -0.196 40.523 40.800 -0.134 0.000 0.967 98 D HN 0.268 nan 8.370 nan 0.000 0.464 99 T N 0.904 115.358 114.554 -0.166 0.000 2.746 99 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 99 T C 2.023 176.650 174.700 -0.121 0.000 1.039 99 T CA 1.414 63.441 62.100 -0.123 0.000 1.142 99 T CB -0.215 68.578 68.868 -0.126 0.000 0.866 99 T HN 0.184 nan 8.240 nan 0.000 0.444 100 A N 1.245 123.944 122.820 -0.202 0.000 1.877 100 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 100 A C 2.299 179.788 177.584 -0.157 0.000 1.186 100 A CA 1.872 53.782 52.037 -0.212 0.000 0.620 100 A CB -0.816 18.011 19.000 -0.289 0.000 0.822 100 A HN 0.541 nan 8.150 nan 0.000 0.443 101 Q N -0.374 119.328 119.800 -0.164 0.000 2.061 101 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 101 Q C 2.369 178.328 176.000 -0.069 0.000 0.984 101 Q CA 2.166 57.897 55.803 -0.120 0.000 0.846 101 Q CB -0.268 28.390 28.738 -0.132 0.000 0.902 101 Q HN 0.640 nan 8.270 nan 0.000 0.421 102 S N -0.842 114.818 115.700 -0.067 0.000 2.359 102 S HA -0.267 4.203 4.470 -0.000 0.000 0.224 102 S C 1.800 176.384 174.600 -0.028 0.000 1.035 102 S CA 1.847 60.019 58.200 -0.048 0.000 1.018 102 S CB -0.463 62.705 63.200 -0.054 0.000 0.876 102 S HN 0.680 nan 8.310 nan 0.000 0.448 103 H N 0.223 119.226 119.070 -0.112 0.000 2.357 103 H HA 0.098 4.654 4.556 -0.000 0.000 0.301 103 H C 2.079 177.332 175.328 -0.126 0.000 1.082 103 H CA 1.866 57.845 56.048 -0.114 0.000 1.342 103 H CB -0.155 29.524 29.762 -0.137 0.000 1.389 103 H HN 0.339 nan 8.280 nan 0.000 0.511 104 L N -0.608 120.631 121.223 0.026 0.000 2.083 104 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 104 L C 2.634 179.547 176.870 0.071 0.000 1.083 104 L CA 1.110 55.894 54.840 -0.093 0.000 0.752 104 L CB -0.365 41.528 42.059 -0.276 0.000 0.899 104 L HN 0.264 nan 8.230 nan 0.000 0.433 105 S N 0.080 115.809 115.700 0.048 0.000 2.368 105 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 105 S C 2.051 176.673 174.600 0.036 0.000 1.030 105 S CA 1.230 59.464 58.200 0.056 0.000 0.999 105 S CB -0.551 62.657 63.200 0.012 0.000 0.844 105 S HN 0.609 nan 8.310 nan 0.000 0.459 106 G N 1.754 110.548 108.800 -0.011 0.000 2.440 106 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 106 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 106 G C 1.328 176.226 174.900 -0.004 0.000 1.154 106 G CA 0.736 45.809 45.100 -0.045 0.000 0.767 106 G HN 0.441 nan 8.290 nan 0.000 0.552 107 L N -0.129 121.119 121.223 0.040 0.000 2.046 107 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 107 L C 2.830 179.780 176.870 0.133 0.000 1.077 107 L CA 0.609 55.508 54.840 0.098 0.000 0.747 107 L CB -0.364 41.790 42.059 0.158 0.000 0.896 107 L HN 0.187 nan 8.230 nan 0.000 0.432 108 L N 0.168 121.489 121.223 0.163 0.000 2.362 108 L HA -0.175 4.165 4.340 -0.000 0.000 0.219 108 L C 3.081 179.991 176.870 0.067 0.000 1.134 108 L CA 1.052 55.973 54.840 0.135 0.000 0.807 108 L CB -0.795 41.355 42.059 0.151 0.000 0.927 108 L HN 0.263 nan 8.230 nan 0.000 0.447 109 K N 0.382 120.810 120.400 0.046 0.000 2.283 109 K HA 0.132 4.452 4.320 -0.000 0.000 0.202 109 K C 1.663 178.276 176.600 0.022 0.000 1.048 109 K CA 1.403 57.701 56.287 0.018 0.000 0.948 109 K CB -0.457 32.045 32.500 0.003 0.000 0.742 109 K HN 0.455 nan 8.250 nan 0.000 0.458 110 A N -0.189 122.656 122.820 0.042 0.000 2.628 110 A HA 0.308 4.628 4.320 -0.000 0.000 0.267 110 A C -0.006 177.625 177.584 0.079 0.000 1.159 110 A CA -0.345 51.721 52.037 0.048 0.000 0.972 110 A CB 0.449 19.476 19.000 0.044 0.000 1.211 110 A HN 0.376 nan 8.150 nan 0.000 0.576 111 N N -1.279 117.477 118.700 0.094 0.000 2.329 111 N HA 0.466 5.206 4.740 -0.000 0.000 0.282 111 N C 0.827 176.396 175.510 0.098 0.000 1.198 111 N CA 0.245 53.368 53.050 0.122 0.000 0.790 111 N CB 1.967 40.551 38.487 0.162 0.000 1.579 111 N HN 0.016 nan 8.380 nan 0.000 0.475 112 A N 0.950 123.826 122.820 0.094 0.000 1.858 112 A HA 0.297 4.617 4.320 -0.000 0.000 0.216 112 A C 0.779 178.395 177.584 0.054 0.000 1.190 112 A CA 2.145 54.234 52.037 0.086 0.000 0.617 112 A CB -0.232 18.842 19.000 0.124 0.000 0.827 112 A HN 0.802 nan 8.150 nan 0.000 0.443 113 A N -2.655 120.152 122.820 -0.022 0.000 2.557 113 A HA 0.669 4.989 4.320 -0.000 0.000 0.292 113 A C -0.903 176.620 177.584 -0.102 0.000 1.139 113 A CA -0.196 51.732 52.037 -0.182 0.000 0.665 113 A CB 0.337 19.136 19.000 -0.335 0.000 1.285 113 A HN 1.232 nan 8.150 nan 0.000 0.433 114 F N -1.565 118.346 119.950 -0.064 0.000 2.629 114 F HA 0.846 5.373 4.527 -0.000 0.000 0.316 114 F C -1.284 174.546 175.800 0.050 0.000 1.081 114 F CA -1.844 56.150 58.000 -0.009 0.000 0.954 114 F CB 1.548 40.562 39.000 0.022 0.000 1.337 114 F HN 0.530 nan 8.300 nan 0.000 0.474 115 L N 3.823 125.313 121.223 0.445 0.000 2.345 115 L HA 0.552 4.892 4.340 -0.000 0.000 0.274 115 L C -1.022 175.969 176.870 0.201 0.000 0.999 115 L CA -0.881 54.180 54.840 0.367 0.000 0.849 115 L CB 1.458 43.607 42.059 0.150 0.000 1.220 115 L HN 0.918 nan 8.230 nan 0.000 0.422 116 M N 5.618 125.374 119.600 0.260 0.000 2.105 116 M HA 0.437 4.917 4.480 -0.000 0.000 0.350 116 M C -1.218 175.078 176.300 -0.006 0.000 1.308 116 M CA -0.237 55.098 55.300 0.057 0.000 1.108 116 M CB 0.474 33.112 32.600 0.064 0.000 1.622 116 M HN 0.472 nan 8.290 nan 0.000 0.468 117 I N 5.533 126.047 120.570 -0.094 0.000 2.307 117 I HA 0.476 4.645 4.170 -0.000 0.000 0.289 117 I C 0.566 176.652 176.117 -0.052 0.000 1.021 117 I CA -0.042 61.197 61.300 -0.101 0.000 1.224 117 I CB 0.070 37.962 38.000 -0.180 0.000 1.376 117 I HN 0.904 nan 8.210 nan 0.000 0.470 118 G N 4.192 112.984 108.800 -0.014 0.000 3.247 118 G HA2 0.727 4.687 3.960 -0.000 0.000 0.199 118 G HA3 0.727 4.687 3.960 -0.000 0.000 0.199 118 G C -0.006 174.906 174.900 0.020 0.000 1.172 118 G CA 0.003 45.102 45.100 -0.002 0.000 0.844 118 G HN 0.599 nan 8.290 nan 0.000 0.619 119 G N -0.683 108.141 108.800 0.040 0.000 2.945 119 G HA2 0.461 4.421 3.960 -0.000 0.000 0.156 119 G HA3 0.461 4.421 3.960 -0.000 0.000 0.156 119 G C -0.327 174.620 174.900 0.079 0.000 1.375 119 G CA 0.427 45.552 45.100 0.042 0.000 1.039 119 G HN 0.868 nan 8.290 nan 0.000 0.586 120 D N -2.482 117.973 120.400 0.092 0.000 2.378 120 D HA 0.022 4.662 4.640 -0.000 0.000 0.238 120 D C 0.892 177.348 176.300 0.261 0.000 1.180 120 D CA -0.072 54.032 54.000 0.173 0.000 0.895 120 D CB 0.602 41.477 40.800 0.125 0.000 1.192 120 D HN 0.526 nan 8.370 nan 0.000 0.438 121 H N -0.654 118.555 119.070 0.233 0.000 2.543 121 H HA -0.133 4.423 4.556 -0.000 0.000 0.286 121 H C 1.882 177.293 175.328 0.139 0.000 1.037 121 H CA 0.737 56.904 56.048 0.199 0.000 1.250 121 H CB 0.345 30.248 29.762 0.234 0.000 1.373 121 H HN 0.544 nan 8.280 nan 0.000 0.580 122 S N 0.248 116.129 115.700 0.301 0.000 2.399 122 S HA -0.166 4.304 4.470 -0.000 0.000 0.231 122 S C 2.001 176.635 174.600 0.057 0.000 1.022 122 S CA 0.902 59.205 58.200 0.173 0.000 0.983 122 S CB -0.572 62.763 63.200 0.226 0.000 0.803 122 S HN 0.419 nan 8.310 nan 0.000 0.480 123 L N 1.387 122.658 121.223 0.080 0.000 2.261 123 L HA -0.087 4.253 4.340 -0.000 0.000 0.216 123 L C 2.697 179.531 176.870 -0.061 0.000 1.114 123 L CA 1.366 56.183 54.840 -0.039 0.000 0.777 123 L CB -1.210 40.845 42.059 -0.006 0.000 0.910 123 L HN 0.383 nan 8.230 nan 0.000 0.440 124 T N -1.035 113.516 114.554 -0.006 0.000 2.929 124 T HA -0.173 4.177 4.350 -0.000 0.000 0.271 124 T C 1.934 176.482 174.700 -0.253 0.000 1.085 124 T CA 1.210 63.264 62.100 -0.076 0.000 1.125 124 T CB -0.117 68.706 68.868 -0.074 0.000 0.874 124 T HN 0.225 nan 8.240 nan 0.000 0.494 125 V N 1.344 121.110 119.914 -0.247 0.000 2.490 125 V HA -0.093 4.027 4.120 -0.000 0.000 0.250 125 V C 2.539 178.500 176.094 -0.222 0.000 1.061 125 V CA 1.847 64.004 62.300 -0.237 0.000 1.064 125 V CB -0.869 30.869 31.823 -0.142 0.000 0.670 125 V HN 0.509 nan 8.190 nan 0.000 0.461 126 A N -0.277 122.407 122.820 -0.226 0.000 1.930 126 A HA 0.057 4.377 4.320 -0.000 0.000 0.217 126 A C 2.407 179.912 177.584 -0.131 0.000 1.175 126 A CA 1.858 53.773 52.037 -0.203 0.000 0.627 126 A CB -0.870 17.987 19.000 -0.238 0.000 0.815 126 A HN 0.785 nan 8.150 nan 0.000 0.443 127 A N -0.164 122.593 122.820 -0.106 0.000 1.898 127 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 127 A C 2.142 179.656 177.584 -0.117 0.000 1.181 127 A CA 1.369 53.432 52.037 0.044 0.000 0.620 127 A CB -0.597 18.524 19.000 0.202 0.000 0.819 127 A HN 0.452 nan 8.150 nan 0.000 0.442 128 L N -1.046 119.976 121.223 -0.336 0.000 2.083 128 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 128 L C 2.880 179.654 176.870 -0.160 0.000 1.083 128 L CA 1.491 56.118 54.840 -0.355 0.000 0.752 128 L CB -0.452 41.395 42.059 -0.353 0.000 0.899 128 L HN 0.364 nan 8.230 nan 0.000 0.433 129 R N -0.261 120.166 120.500 -0.121 0.000 2.075 129 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 129 R C 2.455 178.739 176.300 -0.026 0.000 1.126 129 R CA 1.328 57.385 56.100 -0.071 0.000 0.963 129 R CB -0.469 29.782 30.300 -0.083 0.000 0.858 129 R HN 0.349 nan 8.270 nan 0.000 0.435 130 A N 0.541 123.365 122.820 0.006 0.000 1.898 130 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 130 A C 2.323 179.967 177.584 0.100 0.000 1.181 130 A CA 1.354 53.435 52.037 0.073 0.000 0.620 130 A CB -0.445 18.649 19.000 0.156 0.000 0.819 130 A HN 0.117 nan 8.150 nan 0.000 0.442 131 V N -0.231 119.741 119.914 0.097 0.000 2.379 131 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 131 V C 3.011 179.181 176.094 0.126 0.000 1.044 131 V CA 1.716 64.083 62.300 0.111 0.000 1.036 131 V CB -1.179 30.666 31.823 0.036 0.000 0.664 131 V HN 0.589 nan 8.190 nan 0.000 0.453 132 A N 0.201 123.047 122.820 0.044 0.000 1.972 132 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 132 A C 2.294 179.899 177.584 0.034 0.000 1.169 132 A CA 2.017 54.080 52.037 0.043 0.000 0.635 132 A CB -0.675 18.326 19.000 0.001 0.000 0.810 132 A HN 0.628 nan 8.150 nan 0.000 0.446 133 E N -1.814 118.396 120.200 0.017 0.000 2.265 133 E HA -0.046 4.304 4.350 -0.000 0.000 0.196 133 E C 1.906 178.487 176.600 -0.031 0.000 0.996 133 E CA 2.011 58.408 56.400 -0.005 0.000 0.832 133 E CB -1.094 28.603 29.700 -0.006 0.000 0.756 133 E HN 0.979 nan 8.360 nan 0.000 0.491 134 Q N -1.145 118.626 119.800 -0.049 0.000 2.317 134 Q HA 0.180 4.520 4.340 -0.000 0.000 0.220 134 Q C 1.649 177.404 176.000 -0.409 0.000 0.873 134 Q CA 0.688 56.366 55.803 -0.208 0.000 0.936 134 Q CB -0.079 28.512 28.738 -0.245 0.000 1.105 134 Q HN 0.854 nan 8.270 nan 0.000 0.520 135 H N -2.033 117.033 119.070 -0.006 0.000 3.622 135 H HA 0.430 4.986 4.556 -0.000 0.000 0.259 135 H C 1.032 176.360 175.328 0.000 0.000 1.145 135 H CA 0.425 56.471 56.048 -0.003 0.000 1.178 135 H CB 1.601 31.362 29.762 -0.003 0.000 1.542 135 H HN 0.640 nan 8.280 nan 0.000 0.586 136 G N 2.026 110.882 108.800 0.092 0.000 2.698 136 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.225 136 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.225 136 G C -2.652 172.284 174.900 0.060 0.000 1.345 136 G CA -1.129 44.005 45.100 0.057 0.000 0.871 136 G HN -0.010 nan 8.290 nan 0.000 0.540 137 P HA 0.271 nan 4.420 nan 0.000 0.261 137 P C 0.158 177.486 177.300 0.045 0.000 1.165 137 P CA 0.399 63.521 63.100 0.037 0.000 0.759 137 P CB 0.189 31.908 31.700 0.032 0.000 0.772 138 L N 2.254 123.503 121.223 0.043 0.000 2.334 138 L HA 0.688 5.028 4.340 -0.000 0.000 0.272 138 L C 0.655 177.564 176.870 0.064 0.000 1.020 138 L CA -1.095 53.776 54.840 0.052 0.000 0.812 138 L CB 1.446 43.537 42.059 0.053 0.000 1.264 138 L HN 0.285 nan 8.230 nan 0.000 0.439 139 A N 1.962 124.821 122.820 0.065 0.000 2.316 139 A HA 0.753 5.073 4.320 -0.000 0.000 0.284 139 A C -0.612 177.040 177.584 0.113 0.000 1.115 139 A CA -0.403 51.677 52.037 0.072 0.000 0.812 139 A CB 1.060 20.090 19.000 0.051 0.000 1.064 139 A HN 0.409 nan 8.150 nan 0.000 0.489 140 V N 1.844 121.831 119.914 0.123 0.000 2.760 140 V HA 0.449 4.569 4.120 -0.000 0.000 0.309 140 V C -0.780 175.396 176.094 0.137 0.000 1.077 140 V CA -0.493 61.914 62.300 0.178 0.000 0.910 140 V CB 2.009 33.971 31.823 0.232 0.000 1.008 140 V HN 0.655 nan 8.190 nan 0.000 0.424 141 V N 4.029 124.039 119.914 0.160 0.000 2.376 141 V HA 0.421 4.540 4.120 -0.000 0.000 0.287 141 V C -0.413 175.786 176.094 0.176 0.000 1.015 141 V CA -0.471 61.902 62.300 0.121 0.000 0.834 141 V CB 1.210 33.092 31.823 0.098 0.000 1.001 141 V HN 0.941 nan 8.190 nan 0.000 0.428 142 H N 6.229 125.277 119.070 -0.036 0.000 2.587 142 H HA 0.577 5.133 4.556 -0.000 0.000 0.325 142 H C -1.354 173.932 175.328 -0.070 0.000 1.012 142 H CA -0.939 55.053 56.048 -0.093 0.000 1.213 142 H CB 1.333 30.808 29.762 -0.478 0.000 1.431 142 H HN 0.504 nan 8.280 nan 0.000 0.492 143 L N 5.879 127.090 121.223 -0.021 0.000 2.265 143 L HA 0.361 4.701 4.340 -0.000 0.000 0.289 143 L C -0.356 176.388 176.870 -0.210 0.000 1.033 143 L CA -0.288 54.454 54.840 -0.164 0.000 0.814 143 L CB 1.235 43.247 42.059 -0.078 0.000 1.203 143 L HN 0.678 nan 8.230 nan 0.000 0.423 144 D N 1.345 121.533 120.400 -0.353 0.000 2.683 144 D HA 0.305 4.945 4.640 -0.000 0.000 0.246 144 D C -0.097 176.046 176.300 -0.262 0.000 1.238 144 D CA -0.311 53.549 54.000 -0.233 0.000 0.759 144 D CB 2.292 42.909 40.800 -0.306 0.000 1.349 144 D HN 0.419 nan 8.370 nan 0.000 0.426 145 A N 1.245 123.899 122.820 -0.276 0.000 2.123 145 A HA 0.131 4.451 4.320 -0.000 0.000 0.214 145 A C 0.147 177.338 177.584 -0.654 0.000 1.152 145 A CA 1.000 52.744 52.037 -0.488 0.000 0.728 145 A CB -0.263 18.379 19.000 -0.596 0.000 0.814 145 A HN 0.529 nan 8.150 nan 0.000 0.464 146 H N -2.579 116.471 119.070 -0.035 0.000 2.622 146 H HA 0.471 5.027 4.556 -0.000 0.000 0.363 146 H C 0.923 176.263 175.328 0.020 0.000 1.151 146 H CA 0.001 56.048 56.048 -0.001 0.000 1.184 146 H CB 1.703 31.479 29.762 0.022 0.000 1.643 146 H HN 0.030 nan 8.280 nan 0.000 0.531 147 S N 0.477 116.265 115.700 0.148 0.000 2.399 147 S HA -0.155 4.315 4.470 -0.000 0.000 0.231 147 S C 0.158 174.902 174.600 0.240 0.000 1.022 147 S CA 1.205 59.488 58.200 0.138 0.000 0.983 147 S CB -0.461 62.808 63.200 0.115 0.000 0.803 147 S HN 0.851 nan 8.310 nan 0.000 0.480 148 D N 0.327 120.869 120.400 0.236 0.000 2.751 148 D HA -0.109 4.531 4.640 -0.000 0.000 0.233 148 D C 0.324 176.735 176.300 0.186 0.000 1.149 148 D CA 1.360 55.494 54.000 0.222 0.000 0.682 148 D CB -1.785 39.207 40.800 0.320 0.000 1.068 148 D HN 0.635 nan 8.370 nan 0.000 0.429 149 T N -3.550 111.078 114.554 0.123 0.000 3.380 149 T HA 0.190 4.540 4.350 -0.000 0.000 0.289 149 T C 0.377 175.007 174.700 -0.117 0.000 1.012 149 T CA -0.773 61.354 62.100 0.045 0.000 0.944 149 T CB 0.414 69.406 68.868 0.208 0.000 1.172 149 T HN -0.049 nan 8.240 nan 0.000 0.502 150 N N 3.020 121.688 118.700 -0.053 0.000 2.483 150 N HA 0.375 5.115 4.740 -0.000 0.000 0.269 150 N C -2.845 172.599 175.510 -0.110 0.000 1.209 150 N CA -1.668 51.367 53.050 -0.025 0.000 0.969 150 N CB 0.781 39.356 38.487 0.148 0.000 1.173 150 N HN 0.169 nan 8.380 nan 0.000 0.475 151 P HA 0.114 nan 4.420 nan 0.000 0.271 151 P C -0.639 176.694 177.300 0.055 0.000 1.218 151 P CA -0.056 63.009 63.100 -0.057 0.000 0.780 151 P CB 0.547 32.260 31.700 0.022 0.000 0.901 152 A N 2.795 125.561 122.820 -0.091 0.000 2.240 152 A HA 0.841 5.161 4.320 -0.000 0.000 0.292 152 A C -0.458 177.164 177.584 0.063 0.000 1.121 152 A CA 0.008 51.950 52.037 -0.160 0.000 0.851 152 A CB -0.015 18.834 19.000 -0.251 0.000 1.167 152 A HN 0.568 nan 8.150 nan 0.000 0.503 153 F N -4.400 115.600 119.950 0.083 0.000 2.773 153 F HA 0.522 5.048 4.527 -0.000 0.000 0.314 153 F C -1.002 174.861 175.800 0.105 0.000 1.160 153 F CA -1.576 56.480 58.000 0.094 0.000 0.920 153 F CB 0.528 39.584 39.000 0.094 0.000 1.323 153 F HN 0.598 nan 8.300 nan 0.000 0.457 154 Y N 2.144 122.635 120.300 0.319 0.000 2.620 154 Y HA 0.403 4.953 4.550 -0.000 0.000 0.330 154 Y C 1.197 177.262 175.900 0.275 0.000 1.186 154 Y CA 1.323 59.540 58.100 0.195 0.000 1.467 154 Y CB 0.710 39.249 38.460 0.133 0.000 1.262 154 Y HN 1.329 nan 8.280 nan 0.000 0.550 155 G N 3.292 111.777 108.800 -0.526 0.000 2.148 155 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.254 155 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.254 155 G C 0.412 175.278 174.900 -0.057 0.000 0.981 155 G CA 0.307 45.195 45.100 -0.354 0.000 0.670 155 G HN 1.806 nan 8.290 nan 0.000 0.528 156 G N -1.010 107.689 108.800 -0.169 0.000 5.374 156 G HA2 0.421 4.381 3.960 -0.000 0.000 0.198 156 G HA3 0.421 4.381 3.960 -0.000 0.000 0.198 156 G C 0.476 174.999 174.900 -0.629 0.000 0.812 156 G CA 0.852 45.697 45.100 -0.424 0.000 0.614 156 G HN 0.451 nan 8.290 nan 0.000 0.357 157 R N -0.341 119.914 120.500 -0.410 0.000 2.148 157 R HA 0.001 4.341 4.340 -0.000 0.000 0.227 157 R C 0.050 175.964 176.300 -0.643 0.000 1.103 157 R CA 1.018 56.794 56.100 -0.540 0.000 0.983 157 R CB 0.057 29.974 30.300 -0.637 0.000 0.874 157 R HN 0.388 nan 8.270 nan 0.000 0.451 158 Y N 0.301 120.514 120.300 -0.145 0.000 2.617 158 Y HA 0.183 4.733 4.550 -0.000 0.000 0.328 158 Y C -0.653 175.203 175.900 -0.074 0.000 0.946 158 Y CA -1.120 56.917 58.100 -0.106 0.000 1.241 158 Y CB -0.145 38.266 38.460 -0.083 0.000 1.226 158 Y HN 0.177 nan 8.280 nan 0.000 0.582 159 H N -3.447 115.635 119.070 0.021 0.000 2.615 159 H HA 0.115 4.671 4.556 -0.000 0.000 0.363 159 H C 1.253 176.716 175.328 0.226 0.000 1.148 159 H CA -0.260 55.835 56.048 0.079 0.000 1.401 159 H CB 0.342 30.129 29.762 0.043 0.000 1.461 159 H HN 0.581 nan 8.280 nan 0.000 0.588 160 H N 0.295 119.489 119.070 0.208 0.000 2.568 160 H HA -0.013 4.543 4.556 -0.000 0.000 0.285 160 H C 1.037 176.466 175.328 0.169 0.000 1.048 160 H CA -0.020 56.131 56.048 0.171 0.000 1.197 160 H CB -0.177 29.698 29.762 0.187 0.000 1.343 160 H HN 0.821 nan 8.280 nan 0.000 0.614 161 G N 0.651 109.658 108.800 0.344 0.000 3.126 161 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.224 161 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.224 161 G C 1.310 176.196 174.900 -0.022 0.000 1.142 161 G CA 0.375 45.589 45.100 0.190 0.000 0.759 161 G HN 0.537 nan 8.290 nan 0.000 0.550 162 T N -2.110 112.301 114.554 -0.240 0.000 2.985 162 T HA 0.225 4.575 4.350 -0.000 0.000 0.254 162 T C 0.127 174.690 174.700 -0.229 0.000 1.021 162 T CA 0.211 62.096 62.100 -0.357 0.000 0.957 162 T CB 0.310 68.821 68.868 -0.594 0.000 1.047 162 T HN 0.074 nan 8.240 nan 0.000 0.511 163 P HA -0.201 nan 4.420 nan 0.000 0.216 163 P C 0.882 177.908 177.300 -0.457 0.000 1.167 163 P CA 1.478 64.390 63.100 -0.312 0.000 0.914 163 P CB -0.362 30.997 31.700 -0.568 0.000 0.793 164 F N -0.899 118.956 119.950 -0.160 0.000 2.661 164 F HA 0.087 4.614 4.527 -0.000 0.000 0.298 164 F C 2.845 178.612 175.800 -0.055 0.000 1.137 164 F CA 0.353 58.285 58.000 -0.113 0.000 1.454 164 F CB -0.752 38.167 39.000 -0.134 0.000 1.103 164 F HN -0.164 nan 8.300 nan 0.000 0.577 165 R N -0.166 120.310 120.500 -0.039 0.000 2.062 165 R HA -0.098 4.242 4.340 -0.000 0.000 0.229 165 R C 2.231 178.456 176.300 -0.126 0.000 1.128 165 R CA 1.542 57.548 56.100 -0.156 0.000 0.960 165 R CB -0.617 29.413 30.300 -0.451 0.000 0.855 165 R HN 0.178 nan 8.270 nan 0.000 0.432 166 H N -0.846 118.176 119.070 -0.080 0.000 2.353 166 H HA 0.002 4.558 4.556 -0.000 0.000 0.300 166 H C 1.905 177.199 175.328 -0.057 0.000 1.090 166 H CA 1.543 57.549 56.048 -0.069 0.000 1.327 166 H CB -0.667 29.056 29.762 -0.064 0.000 1.383 166 H HN 0.494 nan 8.280 nan 0.000 0.508 167 G N 0.866 109.685 108.800 0.032 0.000 2.469 167 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 167 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 167 G C 1.924 176.833 174.900 0.015 0.000 1.150 167 G CA 0.993 46.084 45.100 -0.014 0.000 0.763 167 G HN 0.329 nan 8.290 nan 0.000 0.561 168 I N 0.584 121.170 120.570 0.026 0.000 2.277 168 I HA -0.057 4.113 4.170 -0.000 0.000 0.243 168 I C 2.275 178.368 176.117 -0.040 0.000 1.094 168 I CA 0.958 62.234 61.300 -0.041 0.000 1.393 168 I CB -0.218 37.698 38.000 -0.140 0.000 1.078 168 I HN 0.005 nan 8.210 nan 0.000 0.417 169 D N 1.067 121.478 120.400 0.019 0.000 2.123 169 D HA -0.198 4.442 4.640 -0.000 0.000 0.196 169 D C 1.780 178.108 176.300 0.047 0.000 0.992 169 D CA 1.331 55.362 54.000 0.052 0.000 0.833 169 D CB -0.231 40.619 40.800 0.082 0.000 0.954 169 D HN 0.395 nan 8.370 nan 0.000 0.455 170 E N 0.221 120.448 120.200 0.045 0.000 2.494 170 E HA -0.014 4.336 4.350 -0.000 0.000 0.193 170 E C 0.076 176.687 176.600 0.018 0.000 1.074 170 E CA -0.039 56.380 56.400 0.031 0.000 0.867 170 E CB 0.228 29.943 29.700 0.025 0.000 0.924 170 E HN 0.018 nan 8.360 nan 0.000 0.502 171 K N -0.576 119.833 120.400 0.015 0.000 3.160 171 K HA -0.221 4.099 4.320 -0.000 0.000 0.280 171 K C 0.663 177.269 176.600 0.010 0.000 1.154 171 K CA 0.555 56.850 56.287 0.014 0.000 0.822 171 K CB -2.067 30.445 32.500 0.019 0.000 1.239 171 K HN 0.315 nan 8.250 nan 0.000 0.489 172 L N -0.539 120.685 121.223 0.001 0.000 2.341 172 L HA 0.166 4.506 4.340 -0.000 0.000 0.214 172 L C 1.237 178.108 176.870 0.002 0.000 1.115 172 L CA 0.690 55.524 54.840 -0.009 0.000 0.820 172 L CB 0.044 42.079 42.059 -0.040 0.000 0.944 172 L HN 0.122 nan 8.230 nan 0.000 0.452 173 I N -0.724 119.854 120.570 0.014 0.000 2.603 173 I HA 0.201 4.371 4.170 -0.000 0.000 0.300 173 I C -0.756 175.381 176.117 0.034 0.000 1.017 173 I CA -0.680 60.643 61.300 0.038 0.000 1.098 173 I CB 2.194 40.236 38.000 0.071 0.000 1.279 173 I HN -0.192 nan 8.210 nan 0.000 0.437 174 D N 7.572 127.997 120.400 0.043 0.000 2.467 174 D HA 0.232 4.872 4.640 -0.000 0.000 0.220 174 D C -1.504 174.820 176.300 0.041 0.000 1.103 174 D CA -2.476 51.547 54.000 0.038 0.000 0.886 174 D CB 1.286 42.108 40.800 0.037 0.000 1.025 174 D HN 0.171 nan 8.370 nan 0.000 0.514 175 P HA -0.243 nan 4.420 nan 0.000 0.217 175 P C 1.068 178.392 177.300 0.040 0.000 1.151 175 P CA 1.131 64.254 63.100 0.037 0.000 0.849 175 P CB 0.180 31.902 31.700 0.036 0.000 0.787 176 A N -0.175 122.667 122.820 0.037 0.000 2.178 176 A HA 0.135 4.455 4.320 -0.000 0.000 0.218 176 A C 2.006 179.607 177.584 0.029 0.000 1.157 176 A CA 1.452 53.506 52.037 0.029 0.000 0.689 176 A CB -0.922 18.093 19.000 0.025 0.000 0.787 176 A HN 0.296 nan 8.150 nan 0.000 0.465 177 A N -1.254 121.587 122.820 0.036 0.000 2.631 177 A HA 0.631 4.951 4.320 -0.000 0.000 0.294 177 A C 0.167 177.779 177.584 0.048 0.000 1.156 177 A CA -0.255 51.805 52.037 0.038 0.000 0.963 177 A CB -0.223 18.800 19.000 0.037 0.000 1.202 177 A HN 0.470 nan 8.150 nan 0.000 0.523 178 M N 1.060 120.688 119.600 0.047 0.000 2.383 178 M HA 0.631 5.111 4.480 -0.000 0.000 0.325 178 M C -2.046 174.276 176.300 0.036 0.000 1.092 178 M CA -0.521 54.811 55.300 0.053 0.000 0.961 178 M CB 1.897 34.533 32.600 0.061 0.000 1.672 178 M HN -0.031 nan 8.290 nan 0.000 0.438 179 V N 5.005 124.940 119.914 0.034 0.000 2.577 179 V HA 0.401 4.521 4.120 -0.000 0.000 0.303 179 V C -1.039 175.053 176.094 -0.002 0.000 1.042 179 V CA -0.690 61.620 62.300 0.018 0.000 0.872 179 V CB 1.874 33.712 31.823 0.025 0.000 0.998 179 V HN 0.881 nan 8.190 nan 0.000 0.423 180 Q N 4.484 124.262 119.800 -0.037 0.000 2.331 180 Q HA 0.841 5.181 4.340 -0.000 0.000 0.267 180 Q C -1.489 174.434 176.000 -0.128 0.000 1.006 180 Q CA -0.764 54.968 55.803 -0.118 0.000 0.818 180 Q CB 2.508 31.151 28.738 -0.158 0.000 1.276 180 Q HN 0.575 nan 8.270 nan 0.000 0.450 181 I N 1.618 122.088 120.570 -0.165 0.000 2.493 181 I HA 0.626 4.796 4.170 -0.000 0.000 0.298 181 I C 0.968 176.944 176.117 -0.235 0.000 0.998 181 I CA -0.068 61.142 61.300 -0.150 0.000 1.137 181 I CB 1.994 39.920 38.000 -0.123 0.000 1.310 181 I HN 0.968 nan 8.210 nan 0.000 0.445 182 G N 4.754 113.431 108.800 -0.206 0.000 2.201 182 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.212 182 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.212 182 G C 0.275 175.060 174.900 -0.192 0.000 0.994 182 G CA -0.734 44.227 45.100 -0.232 0.000 0.644 182 G HN 0.417 nan 8.290 nan 0.000 0.508 183 I N 2.238 122.707 120.570 -0.168 0.000 2.906 183 I HA 0.258 4.428 4.170 -0.000 0.000 0.301 183 I C 1.115 177.153 176.117 -0.132 0.000 1.221 183 I CA 1.127 62.336 61.300 -0.152 0.000 1.435 183 I CB -0.571 37.371 38.000 -0.097 0.000 1.345 183 I HN 0.731 nan 8.210 nan 0.000 0.558 184 R N 3.471 123.872 120.500 -0.164 0.000 2.756 184 R HA 0.712 5.052 4.340 -0.000 0.000 0.273 184 R C 0.216 176.409 176.300 -0.178 0.000 1.030 184 R CA -0.314 55.697 56.100 -0.150 0.000 0.887 184 R CB 0.654 30.873 30.300 -0.135 0.000 1.274 184 R HN 0.714 nan 8.270 nan 0.000 0.461 185 G N -0.002 108.662 108.800 -0.226 0.000 2.588 185 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.273 185 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.273 185 G C -0.970 173.557 174.900 -0.622 0.000 1.211 185 G CA 0.188 45.077 45.100 -0.352 0.000 0.958 185 G HN 0.851 nan 8.290 nan 0.000 0.543 186 H N 1.141 120.228 119.070 0.027 0.000 2.771 186 H HA 0.470 5.026 4.556 -0.000 0.000 0.361 186 H C -0.159 175.199 175.328 0.051 0.000 1.108 186 H CA -0.527 55.539 56.048 0.030 0.000 1.201 186 H CB 1.099 30.872 29.762 0.018 0.000 1.681 186 H HN 0.557 nan 8.280 nan 0.000 0.534 187 N N 3.008 121.793 118.700 0.141 0.000 2.515 187 N HA 0.094 4.834 4.740 -0.000 0.000 0.279 187 N C -1.209 174.362 175.510 0.101 0.000 1.164 187 N CA -1.434 51.681 53.050 0.108 0.000 0.982 187 N CB 1.568 40.103 38.487 0.080 0.000 1.170 187 N HN 0.434 nan 8.380 nan 0.000 0.474 188 P HA -0.052 nan 4.420 nan 0.000 0.221 188 P C -0.257 177.070 177.300 0.045 0.000 1.150 188 P CA 1.544 64.676 63.100 0.054 0.000 0.800 188 P CB 0.264 31.993 31.700 0.049 0.000 0.787 189 K N 0.205 120.637 120.400 0.052 0.000 2.477 189 K HA 0.459 4.779 4.320 -0.000 0.000 0.255 189 K C -2.520 174.111 176.600 0.052 0.000 0.952 189 K CA -1.560 54.754 56.287 0.045 0.000 0.826 189 K CB 0.387 32.911 32.500 0.041 0.000 1.331 189 K HN -0.201 nan 8.250 nan 0.000 0.437 190 P HA -0.058 nan 4.420 nan 0.000 0.225 190 P C 0.470 177.797 177.300 0.045 0.000 1.148 190 P CA 1.940 65.066 63.100 0.044 0.000 0.779 190 P CB -0.049 31.673 31.700 0.036 0.000 0.780 191 D N -0.887 119.542 120.400 0.048 0.000 2.670 191 D HA 0.259 4.899 4.640 -0.000 0.000 0.255 191 D C 1.460 177.803 176.300 0.072 0.000 1.286 191 D CA -0.185 53.847 54.000 0.054 0.000 0.830 191 D CB -0.486 40.344 40.800 0.049 0.000 1.065 191 D HN -0.041 nan 8.370 nan 0.000 0.486 192 S N -0.218 115.526 115.700 0.073 0.000 2.428 192 S HA 0.041 4.511 4.470 -0.000 0.000 0.230 192 S C 1.890 176.560 174.600 0.116 0.000 1.014 192 S CA 0.366 58.618 58.200 0.088 0.000 0.957 192 S CB -0.015 63.233 63.200 0.080 0.000 0.784 192 S HN 0.630 nan 8.310 nan 0.000 0.499 193 L N 0.826 122.110 121.223 0.102 0.000 2.567 193 L HA 0.083 4.423 4.340 -0.000 0.000 0.225 193 L C 1.381 178.323 176.870 0.120 0.000 1.119 193 L CA 0.226 55.133 54.840 0.112 0.000 0.871 193 L CB -0.343 41.759 42.059 0.072 0.000 1.036 193 L HN 0.098 nan 8.230 nan 0.000 0.459 194 D N -0.060 120.407 120.400 0.113 0.000 2.123 194 D HA -0.262 4.378 4.640 -0.000 0.000 0.196 194 D C 1.756 178.128 176.300 0.119 0.000 0.992 194 D CA 1.340 55.395 54.000 0.092 0.000 0.833 194 D CB -0.123 40.724 40.800 0.080 0.000 0.954 194 D HN 0.303 nan 8.370 nan 0.000 0.455 195 Y N 1.415 121.759 120.300 0.073 0.000 2.049 195 Y HA -0.264 4.286 4.550 -0.000 0.000 0.277 195 Y C 2.297 178.314 175.900 0.195 0.000 1.143 195 Y CA 2.236 60.413 58.100 0.129 0.000 1.115 195 Y CB -0.625 37.912 38.460 0.128 0.000 0.975 195 Y HN -0.039 nan 8.280 nan 0.000 0.487 196 A N 0.733 123.682 122.820 0.216 0.000 1.883 196 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 196 A C 2.305 179.902 177.584 0.021 0.000 1.186 196 A CA 2.136 54.231 52.037 0.096 0.000 0.624 196 A CB -0.756 18.352 19.000 0.179 0.000 0.822 196 A HN 0.601 nan 8.150 nan 0.000 0.444 197 R N -1.113 119.406 120.500 0.031 0.000 2.092 197 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 197 R C 2.363 178.641 176.300 -0.037 0.000 1.119 197 R CA 1.006 57.110 56.100 0.006 0.000 0.970 197 R CB -0.598 29.712 30.300 0.015 0.000 0.864 197 R HN 0.542 nan 8.270 nan 0.000 0.440 198 G N -0.374 108.378 108.800 -0.081 0.000 2.448 198 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 198 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 198 G C 0.782 175.527 174.900 -0.257 0.000 1.127 198 G CA 0.767 45.768 45.100 -0.166 0.000 0.766 198 G HN 0.410 nan 8.290 nan 0.000 0.552 199 H N -0.742 118.209 119.070 -0.198 0.000 2.539 199 H HA 0.335 4.891 4.556 -0.000 0.000 0.267 199 H C 1.998 177.265 175.328 -0.101 0.000 0.982 199 H CA 0.543 56.480 56.048 -0.186 0.000 1.146 199 H CB 0.488 30.066 29.762 -0.306 0.000 1.382 199 H HN 0.410 nan 8.280 nan 0.000 0.577 200 G N 0.168 108.973 108.800 0.009 0.000 2.144 200 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 200 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 200 G C -0.025 174.888 174.900 0.022 0.000 0.988 200 G CA 0.148 45.255 45.100 0.012 0.000 0.659 200 G HN 0.202 nan 8.290 nan 0.000 0.522 201 V N 1.007 120.938 119.914 0.028 0.000 2.572 201 V HA 0.446 4.565 4.120 -0.000 0.000 0.291 201 V C 1.091 177.198 176.094 0.022 0.000 1.039 201 V CA -0.147 62.171 62.300 0.030 0.000 1.055 201 V CB 1.266 33.114 31.823 0.040 0.000 0.969 201 V HN 0.473 nan 8.190 nan 0.000 0.482 202 R N 4.713 125.225 120.500 0.019 0.000 2.210 202 R HA 0.388 4.728 4.340 -0.000 0.000 0.338 202 R C -1.045 175.260 176.300 0.009 0.000 1.062 202 R CA -0.033 56.075 56.100 0.014 0.000 0.902 202 R CB 0.591 30.900 30.300 0.015 0.000 1.050 202 R HN 0.508 nan 8.270 nan 0.000 0.461 203 V N 6.061 125.979 119.914 0.008 0.000 2.370 203 V HA 0.321 4.441 4.120 -0.000 0.000 0.279 203 V C -0.444 175.650 176.094 -0.001 0.000 1.029 203 V CA -0.736 61.563 62.300 -0.002 0.000 0.870 203 V CB 1.701 33.527 31.823 0.005 0.000 0.984 203 V HN 0.498 nan 8.190 nan 0.000 0.451 204 V N 5.039 124.949 119.914 -0.007 0.000 2.293 204 V HA 0.296 4.416 4.120 -0.000 0.000 0.275 204 V C 0.684 176.781 176.094 0.004 0.000 1.021 204 V CA -0.512 61.798 62.300 0.017 0.000 0.815 204 V CB 1.577 33.431 31.823 0.050 0.000 1.025 204 V HN 1.032 nan 8.190 nan 0.000 0.448 205 T N 2.202 116.759 114.554 0.005 0.000 2.802 205 T HA 0.378 4.728 4.350 -0.000 0.000 0.305 205 T C 1.562 176.276 174.700 0.022 0.000 1.053 205 T CA 0.225 62.318 62.100 -0.013 0.000 1.058 205 T CB 1.426 70.285 68.868 -0.015 0.000 0.988 205 T HN 0.705 nan 8.240 nan 0.000 0.539 206 A N 1.169 123.982 122.820 -0.012 0.000 1.940 206 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 206 A C 2.047 179.691 177.584 0.099 0.000 1.176 206 A CA 1.806 53.860 52.037 0.027 0.000 0.631 206 A CB -0.979 18.001 19.000 -0.032 0.000 0.814 206 A HN 0.916 nan 8.150 nan 0.000 0.446 207 D N -0.693 119.733 120.400 0.044 0.000 2.084 207 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 207 D C 1.923 178.248 176.300 0.041 0.000 0.990 207 D CA 1.588 55.609 54.000 0.035 0.000 0.826 207 D CB -0.435 40.369 40.800 0.007 0.000 0.971 207 D HN 0.736 nan 8.370 nan 0.000 0.453 208 E N -0.470 119.756 120.200 0.042 0.000 2.110 208 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 208 E C 2.017 178.638 176.600 0.035 0.000 0.988 208 E CA 0.425 56.842 56.400 0.027 0.000 0.804 208 E CB -0.225 29.491 29.700 0.026 0.000 0.745 208 E HN 0.202 nan 8.360 nan 0.000 0.458 209 F N 0.898 120.825 119.950 -0.039 0.000 2.161 209 F HA -0.075 4.452 4.527 -0.000 0.000 0.300 209 F C 1.940 177.719 175.800 -0.036 0.000 1.089 209 F CA 1.952 59.927 58.000 -0.040 0.000 1.282 209 F CB -0.628 38.342 39.000 -0.050 0.000 1.010 209 F HN 0.056 nan 8.300 nan 0.000 0.485 210 G N -0.636 108.129 108.800 -0.057 0.000 2.408 210 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 210 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 210 G C 1.532 176.326 174.900 -0.178 0.000 1.150 210 G CA 1.084 46.105 45.100 -0.132 0.000 0.776 210 G HN 0.522 nan 8.290 nan 0.000 0.542 211 E N 0.867 120.991 120.200 -0.126 0.000 2.046 211 E HA 0.154 4.504 4.350 -0.000 0.000 0.190 211 E C 2.405 178.918 176.600 -0.146 0.000 0.982 211 E CA 0.867 57.204 56.400 -0.106 0.000 0.800 211 E CB -0.528 29.135 29.700 -0.061 0.000 0.756 211 E HN 0.403 nan 8.360 nan 0.000 0.449 212 L N -0.751 120.365 121.223 -0.178 0.000 2.093 212 L HA 0.245 4.585 4.340 -0.000 0.000 0.208 212 L C 1.737 178.446 176.870 -0.268 0.000 1.085 212 L CA 0.769 55.499 54.840 -0.183 0.000 0.755 212 L CB -0.684 41.290 42.059 -0.142 0.000 0.904 212 L HN 0.717 nan 8.230 nan 0.000 0.435 213 G N -1.279 107.230 108.800 -0.485 0.000 2.796 213 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.571 213 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.571 213 G C 0.323 174.901 174.900 -0.537 0.000 1.370 213 G CA -0.441 44.347 45.100 -0.520 0.000 0.856 213 G HN -0.151 nan 8.290 nan 0.000 0.538 214 V N 1.463 121.185 119.914 -0.320 0.000 2.261 214 V HA -0.017 4.103 4.120 -0.000 0.000 0.246 214 V C 3.227 179.304 176.094 -0.028 0.000 1.047 214 V CA 3.424 65.689 62.300 -0.059 0.000 1.015 214 V CB -1.285 30.561 31.823 0.039 0.000 0.642 214 V HN 1.585 nan 8.190 nan 0.000 0.446 215 G N 0.010 108.777 108.800 -0.055 0.000 2.446 215 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 215 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 215 G C 1.652 176.530 174.900 -0.036 0.000 1.168 215 G CA 1.010 46.090 45.100 -0.033 0.000 0.771 215 G HN 0.591 nan 8.290 nan 0.000 0.551 216 G N 0.164 108.923 108.800 -0.070 0.000 2.440 216 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.218 216 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.218 216 G C 1.855 176.737 174.900 -0.030 0.000 1.154 216 G CA 1.803 46.868 45.100 -0.059 0.000 0.767 216 G HN 0.399 nan 8.290 nan 0.000 0.552 217 T N 1.558 116.098 114.554 -0.023 0.000 2.821 217 T HA 0.085 4.435 4.350 -0.000 0.000 0.267 217 T C 2.806 177.541 174.700 0.058 0.000 1.046 217 T CA 1.342 63.475 62.100 0.056 0.000 1.139 217 T CB -0.316 68.671 68.868 0.197 0.000 0.871 217 T HN 0.378 nan 8.240 nan 0.000 0.454 218 A N 2.099 124.948 122.820 0.048 0.000 1.902 218 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 218 A C 2.123 179.720 177.584 0.022 0.000 1.181 218 A CA 1.684 53.744 52.037 0.039 0.000 0.623 218 A CB -0.599 18.420 19.000 0.031 0.000 0.818 218 A HN 0.344 nan 8.150 nan 0.000 0.443 219 D N -0.435 119.971 120.400 0.011 0.000 2.117 219 D HA -0.124 4.515 4.640 -0.000 0.000 0.197 219 D C 1.859 178.165 176.300 0.009 0.000 0.987 219 D CA 1.286 55.289 54.000 0.005 0.000 0.829 219 D CB -0.418 40.379 40.800 -0.004 0.000 0.961 219 D HN 0.348 nan 8.370 nan 0.000 0.460 220 L N 1.086 122.316 121.223 0.012 0.000 2.042 220 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 220 L C 2.124 179.006 176.870 0.021 0.000 1.076 220 L CA 1.320 56.169 54.840 0.015 0.000 0.749 220 L CB -0.552 41.519 42.059 0.020 0.000 0.893 220 L HN -0.013 nan 8.230 nan 0.000 0.432 221 I N -0.885 119.702 120.570 0.027 0.000 2.142 221 I HA -0.303 3.867 4.170 -0.000 0.000 0.240 221 I C 2.670 178.801 176.117 0.022 0.000 1.078 221 I CA 1.265 62.582 61.300 0.029 0.000 1.343 221 I CB -0.369 37.653 38.000 0.036 0.000 1.046 221 I HN 0.225 nan 8.210 nan 0.000 0.405 222 R N 0.638 121.148 120.500 0.017 0.000 2.103 222 R HA -0.221 4.119 4.340 -0.000 0.000 0.242 222 R C 2.573 178.878 176.300 0.009 0.000 1.142 222 R CA 2.118 58.224 56.100 0.010 0.000 0.960 222 R CB -0.652 29.651 30.300 0.005 0.000 0.858 222 R HN 0.518 nan 8.270 nan 0.000 0.439 223 E N 1.059 121.265 120.200 0.009 0.000 2.072 223 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 223 E C 2.070 178.677 176.600 0.011 0.000 0.985 223 E CA 1.823 58.228 56.400 0.008 0.000 0.801 223 E CB -0.672 29.032 29.700 0.006 0.000 0.750 223 E HN 0.579 nan 8.360 nan 0.000 0.452 224 K N 0.210 120.619 120.400 0.015 0.000 2.228 224 K HA 0.322 4.642 4.320 -0.000 0.000 0.202 224 K C 2.358 178.971 176.600 0.021 0.000 1.051 224 K CA 1.097 57.395 56.287 0.018 0.000 0.960 224 K CB -0.392 32.120 32.500 0.021 0.000 0.743 224 K HN 0.334 nan 8.250 nan 0.000 0.458 225 V N -0.680 119.247 119.914 0.022 0.000 2.685 225 V HA 0.255 4.375 4.120 -0.000 0.000 0.244 225 V C 1.949 178.053 176.094 0.016 0.000 1.054 225 V CA 0.753 63.067 62.300 0.024 0.000 1.076 225 V CB -0.405 31.434 31.823 0.027 0.000 0.725 225 V HN 0.901 nan 8.190 nan 0.000 0.467 226 G N 0.676 109.483 108.800 0.011 0.000 2.583 226 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.292 226 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.292 226 G C 0.357 175.258 174.900 0.001 0.000 1.203 226 G CA 0.573 45.676 45.100 0.006 0.000 0.987 226 G HN 0.352 nan 8.290 nan 0.000 0.554 227 Q N 1.150 120.951 119.800 0.002 0.000 2.159 227 Q HA 0.417 4.757 4.340 -0.000 0.000 0.217 227 Q C 1.599 177.601 176.000 0.003 0.000 0.818 227 Q CA 0.923 56.725 55.803 -0.002 0.000 1.008 227 Q CB 0.321 29.058 28.738 -0.002 0.000 1.148 227 Q HN 1.024 nan 8.270 nan 0.000 0.491 228 R N 2.888 123.393 120.500 0.008 0.000 2.694 228 R HA 0.250 4.590 4.340 -0.000 0.000 0.268 228 R C -2.331 173.970 176.300 0.002 0.000 1.061 228 R CA -1.072 55.036 56.100 0.013 0.000 1.133 228 R CB -1.695 28.617 30.300 0.021 0.000 1.020 228 R HN 0.027 nan 8.270 nan 0.000 0.475 229 P HA 0.182 nan 4.420 nan 0.000 0.267 229 P C -0.788 176.487 177.300 -0.041 0.000 1.209 229 P CA 0.021 63.083 63.100 -0.063 0.000 0.763 229 P CB 1.106 32.741 31.700 -0.107 0.000 0.816 230 V N 5.579 125.468 119.914 -0.042 0.000 2.628 230 V HA 0.411 4.531 4.120 -0.000 0.000 0.306 230 V C -1.403 174.706 176.094 0.025 0.000 1.045 230 V CA -1.043 61.268 62.300 0.018 0.000 0.905 230 V CB 1.727 33.568 31.823 0.031 0.000 0.997 230 V HN 0.441 nan 8.190 nan 0.000 0.436 231 Y N 4.951 125.241 120.300 -0.017 0.000 2.331 231 Y HA 0.650 5.200 4.550 -0.000 0.000 0.338 231 Y C -0.360 175.609 175.900 0.115 0.000 0.976 231 Y CA -0.503 57.595 58.100 -0.003 0.000 1.137 231 Y CB 1.796 40.267 38.460 0.018 0.000 1.172 231 Y HN 0.441 nan 8.280 nan 0.000 0.478 232 V N 5.758 125.555 119.914 -0.195 0.000 2.311 232 V HA 0.289 4.409 4.120 -0.000 0.000 0.275 232 V C -0.203 175.923 176.094 0.054 0.000 1.022 232 V CA -0.524 61.810 62.300 0.057 0.000 0.830 232 V CB 0.942 32.872 31.823 0.178 0.000 1.012 232 V HN 0.780 nan 8.190 nan 0.000 0.452 233 S N 4.656 120.539 115.700 0.305 0.000 2.438 233 S HA 0.659 5.129 4.470 -0.000 0.000 0.316 233 S C -0.611 174.252 174.600 0.439 0.000 1.084 233 S CA -0.432 58.057 58.200 0.483 0.000 1.107 233 S CB 1.101 64.814 63.200 0.854 0.000 0.981 233 S HN 0.468 nan 8.310 nan 0.000 0.466 234 V N 5.439 125.517 119.914 0.272 0.000 2.378 234 V HA 0.384 4.504 4.120 -0.000 0.000 0.288 234 V C -0.181 175.945 176.094 0.053 0.000 1.016 234 V CA -0.949 61.447 62.300 0.160 0.000 0.840 234 V CB 1.642 33.503 31.823 0.062 0.000 0.994 234 V HN 0.828 nan 8.190 nan 0.000 0.431 235 D N 3.586 124.028 120.400 0.070 0.000 2.280 235 D HA 0.180 4.820 4.640 -0.000 0.000 0.243 235 D C 0.875 177.179 176.300 0.007 0.000 1.129 235 D CA -0.391 53.583 54.000 -0.043 0.000 0.848 235 D CB 1.761 42.652 40.800 0.153 0.000 1.107 235 D HN 0.410 nan 8.370 nan 0.000 0.471 236 I N 3.673 124.244 120.570 0.003 0.000 2.399 236 I HA -0.269 3.901 4.170 -0.000 0.000 0.254 236 I C 1.406 177.545 176.117 0.036 0.000 1.146 236 I CA 1.405 62.720 61.300 0.025 0.000 1.412 236 I CB -0.185 37.841 38.000 0.043 0.000 1.076 236 I HN 0.455 nan 8.210 nan 0.000 0.432 237 D N -0.725 119.708 120.400 0.057 0.000 2.371 237 D HA -0.118 4.522 4.640 -0.000 0.000 0.234 237 D C 1.980 178.277 176.300 -0.005 0.000 1.049 237 D CA 0.597 54.634 54.000 0.060 0.000 0.907 237 D CB -0.834 40.045 40.800 0.132 0.000 0.891 237 D HN 0.271 nan 8.370 nan 0.000 0.531 238 V N 0.297 120.190 119.914 -0.036 0.000 2.548 238 V HA -0.065 4.055 4.120 -0.000 0.000 0.249 238 V C 1.092 177.121 176.094 -0.109 0.000 1.055 238 V CA 1.215 63.450 62.300 -0.109 0.000 1.065 238 V CB 0.031 31.774 31.823 -0.133 0.000 0.681 238 V HN 0.316 nan 8.190 nan 0.000 0.462 239 V N -0.592 119.286 119.914 -0.059 0.000 2.785 239 V HA 0.369 4.489 4.120 -0.000 0.000 0.300 239 V C 0.388 176.523 176.094 0.069 0.000 1.062 239 V CA -0.957 61.321 62.300 -0.037 0.000 1.029 239 V CB 1.064 32.870 31.823 -0.028 0.000 1.024 239 V HN 0.404 nan 8.190 nan 0.000 0.477 240 D N 3.540 124.033 120.400 0.155 0.000 2.506 240 D HA 0.075 4.715 4.640 -0.000 0.000 0.234 240 D C -1.644 174.776 176.300 0.201 0.000 1.143 240 D CA -0.830 53.290 54.000 0.201 0.000 0.871 240 D CB 1.779 42.757 40.800 0.297 0.000 1.190 240 D HN 0.435 nan 8.370 nan 0.000 0.459 241 P HA -0.160 nan 4.420 nan 0.000 0.218 241 P C 0.802 178.117 177.300 0.026 0.000 1.146 241 P CA 1.590 64.731 63.100 0.068 0.000 0.820 241 P CB 0.119 31.848 31.700 0.048 0.000 0.778 242 A N -1.623 121.173 122.820 -0.039 0.000 1.933 242 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 242 A C 1.730 179.106 177.584 -0.346 0.000 1.175 242 A CA 1.491 53.381 52.037 -0.245 0.000 0.628 242 A CB -1.592 17.148 19.000 -0.434 0.000 0.814 242 A HN 0.153 nan 8.150 nan 0.000 0.444 243 F N -0.982 118.976 119.950 0.013 0.000 2.473 243 F HA 0.393 4.920 4.527 -0.000 0.000 0.294 243 F C 1.436 177.247 175.800 0.018 0.000 1.103 243 F CA 0.755 58.762 58.000 0.011 0.000 1.442 243 F CB 0.241 39.242 39.000 0.003 0.000 1.097 243 F HN 0.180 nan 8.300 nan 0.000 0.547 244 A N 0.754 123.680 122.820 0.177 0.000 3.216 244 A HA 0.393 4.713 4.320 -0.000 0.000 0.321 244 A C -1.887 175.754 177.584 0.095 0.000 1.042 244 A CA -0.883 51.228 52.037 0.123 0.000 0.838 244 A CB -0.175 18.895 19.000 0.117 0.000 1.136 244 A HN -0.056 nan 8.150 nan 0.000 0.483 245 P HA -0.047 nan 4.420 nan 0.000 0.225 245 P C 1.024 178.399 177.300 0.126 0.000 1.156 245 P CA 1.114 64.266 63.100 0.086 0.000 0.787 245 P CB 0.137 31.879 31.700 0.070 0.000 0.802 246 G N -0.109 108.769 108.800 0.131 0.000 3.101 246 G HA2 0.288 4.248 3.960 -0.000 0.000 0.272 246 G HA3 0.288 4.248 3.960 -0.000 0.000 0.272 246 G C -0.428 174.557 174.900 0.141 0.000 0.801 246 G CA 0.179 45.383 45.100 0.172 0.000 1.978 246 G HN 0.217 nan 8.290 nan 0.000 0.591 247 T N -0.713 113.899 114.554 0.097 0.000 2.853 247 T HA 0.516 4.866 4.350 -0.000 0.000 0.311 247 T C 1.467 176.149 174.700 -0.029 0.000 1.307 247 T CA 0.395 62.533 62.100 0.063 0.000 1.019 247 T CB 1.311 70.226 68.868 0.079 0.000 1.264 247 T HN 0.228 nan 8.240 nan 0.000 0.497 248 G N 0.920 109.729 108.800 0.016 0.000 2.408 248 G HA2 0.081 4.041 3.960 -0.000 0.000 0.217 248 G HA3 0.081 4.041 3.960 -0.000 0.000 0.217 248 G C 0.688 175.622 174.900 0.057 0.000 1.150 248 G CA 1.290 46.390 45.100 0.001 0.000 0.776 248 G HN 1.059 nan 8.290 nan 0.000 0.542 249 T N -0.521 114.082 114.554 0.082 0.000 3.410 249 T HA 0.559 4.909 4.350 -0.000 0.000 0.328 249 T C -3.025 171.747 174.700 0.121 0.000 1.567 249 T CA -1.759 60.379 62.100 0.063 0.000 1.626 249 T CB 2.140 70.986 68.868 -0.037 0.000 0.939 249 T HN -0.101 nan 8.240 nan 0.000 0.656 250 P HA 0.445 nan 4.420 nan 0.000 0.267 250 P C -0.609 176.742 177.300 0.085 0.000 1.200 250 P CA -0.184 62.961 63.100 0.076 0.000 0.772 250 P CB 0.429 32.157 31.700 0.047 0.000 0.855 251 A N 3.781 126.637 122.820 0.060 0.000 2.522 251 A HA 0.564 4.884 4.320 -0.000 0.000 0.285 251 A C -2.672 174.917 177.584 0.009 0.000 1.198 251 A CA -1.641 50.414 52.037 0.030 0.000 0.742 251 A CB 0.430 19.404 19.000 -0.044 0.000 1.176 251 A HN 0.307 nan 8.150 nan 0.000 0.444 252 P HA 0.252 nan 4.420 nan 0.000 0.269 252 P C 1.057 178.364 177.300 0.010 0.000 1.205 252 P CA 1.979 65.094 63.100 0.024 0.000 0.780 252 P CB 0.546 32.264 31.700 0.030 0.000 0.858 253 G N 0.533 109.349 108.800 0.026 0.000 2.256 253 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.272 253 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.272 253 G C 0.507 175.415 174.900 0.013 0.000 1.076 253 G CA -0.214 44.900 45.100 0.023 0.000 0.882 253 G HN 0.856 nan 8.290 nan 0.000 0.497 254 G N -1.394 107.423 108.800 0.029 0.000 2.557 254 G HA2 0.748 4.708 3.960 -0.000 0.000 0.302 254 G HA3 0.748 4.708 3.960 -0.000 0.000 0.302 254 G C 0.226 175.122 174.900 -0.006 0.000 1.311 254 G CA -1.021 44.075 45.100 -0.007 0.000 1.030 254 G HN 0.511 nan 8.290 nan 0.000 0.509 255 L N -0.575 120.590 121.223 -0.096 0.000 2.464 255 L HA 0.272 4.612 4.340 -0.000 0.000 0.264 255 L C 0.763 177.488 176.870 -0.241 0.000 1.199 255 L CA 0.117 54.864 54.840 -0.156 0.000 0.818 255 L CB 0.545 42.411 42.059 -0.321 0.000 1.102 255 L HN 0.257 nan 8.230 nan 0.000 0.473 256 L N 0.465 121.496 121.223 -0.321 0.000 2.439 256 L HA 0.227 4.567 4.340 -0.000 0.000 0.261 256 L C 1.532 177.954 176.870 -0.747 0.000 1.153 256 L CA -0.257 54.118 54.840 -0.775 0.000 0.808 256 L CB 0.744 42.549 42.059 -0.423 0.000 1.126 256 L HN 0.679 nan 8.230 nan 0.000 0.460 257 S N 0.680 115.724 115.700 -1.093 0.000 2.359 257 S HA -0.197 4.273 4.470 -0.000 0.000 0.224 257 S C 1.886 176.327 174.600 -0.264 0.000 1.035 257 S CA 1.871 59.784 58.200 -0.478 0.000 1.018 257 S CB -0.271 62.772 63.200 -0.261 0.000 0.876 257 S HN 0.717 nan 8.310 nan 0.000 0.448 258 R N 1.527 121.889 120.500 -0.231 0.000 2.120 258 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 258 R C 1.726 177.978 176.300 -0.079 0.000 1.123 258 R CA 1.652 57.684 56.100 -0.113 0.000 0.975 258 R CB -0.597 29.659 30.300 -0.073 0.000 0.866 258 R HN 0.447 nan 8.270 nan 0.000 0.446 259 E N 1.044 121.189 120.200 -0.091 0.000 2.051 259 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 259 E C 2.171 178.758 176.600 -0.021 0.000 0.991 259 E CA 1.511 57.921 56.400 0.016 0.000 0.799 259 E CB -0.037 29.718 29.700 0.091 0.000 0.748 259 E HN 0.160 nan 8.360 nan 0.000 0.449 260 V N 1.602 121.440 119.914 -0.128 0.000 2.307 260 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 260 V C 2.329 178.381 176.094 -0.071 0.000 1.045 260 V CA 1.403 63.622 62.300 -0.134 0.000 1.024 260 V CB -0.398 31.329 31.823 -0.160 0.000 0.651 260 V HN 0.247 nan 8.190 nan 0.000 0.449 261 L N 0.003 121.187 121.223 -0.066 0.000 2.046 261 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 261 L C 2.725 179.584 176.870 -0.018 0.000 1.077 261 L CA 1.587 56.403 54.840 -0.041 0.000 0.747 261 L CB -0.805 41.227 42.059 -0.046 0.000 0.896 261 L HN 0.366 nan 8.230 nan 0.000 0.432 262 A N -0.007 122.807 122.820 -0.010 0.000 1.902 262 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 262 A C 2.207 179.809 177.584 0.030 0.000 1.181 262 A CA 1.616 53.660 52.037 0.011 0.000 0.623 262 A CB -0.694 18.318 19.000 0.020 0.000 0.818 262 A HN 0.317 nan 8.150 nan 0.000 0.443 263 L N -0.055 121.195 121.223 0.044 0.000 2.042 263 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 263 L C 2.142 179.033 176.870 0.034 0.000 1.076 263 L CA 1.686 56.563 54.840 0.061 0.000 0.749 263 L CB -0.514 41.587 42.059 0.069 0.000 0.893 263 L HN 0.402 nan 8.230 nan 0.000 0.432 264 L N -0.501 120.730 121.223 0.013 0.000 2.450 264 L HA -0.212 4.128 4.340 -0.000 0.000 0.224 264 L C 2.973 179.860 176.870 0.028 0.000 1.149 264 L CA 1.010 55.858 54.840 0.013 0.000 0.816 264 L CB -0.916 41.139 42.059 -0.008 0.000 0.932 264 L HN 0.400 nan 8.230 nan 0.000 0.449 265 R N 0.262 120.782 120.500 0.034 0.000 2.152 265 R HA -0.203 4.137 4.340 -0.000 0.000 0.232 265 R C 2.209 178.531 176.300 0.037 0.000 1.117 265 R CA 1.587 57.716 56.100 0.048 0.000 0.981 265 R CB -2.205 28.122 30.300 0.045 0.000 0.870 265 R HN 0.780 nan 8.270 nan 0.000 0.451 266 C N -1.238 118.080 119.300 0.030 0.000 2.437 266 C HA 0.124 4.583 4.460 -0.000 0.000 0.283 266 C C 2.257 177.255 174.990 0.014 0.000 1.424 266 C CA 0.368 59.398 59.018 0.021 0.000 1.782 266 C CB -1.127 26.628 27.740 0.025 0.000 1.833 266 C HN 0.354 nan 8.230 nan 0.000 0.532 267 V N 2.246 122.174 119.914 0.024 0.000 2.469 267 V HA -0.062 4.058 4.120 -0.000 0.000 0.251 267 V C 2.957 179.043 176.094 -0.013 0.000 1.064 267 V CA 2.297 64.615 62.300 0.030 0.000 1.066 267 V CB -1.461 30.405 31.823 0.072 0.000 0.667 267 V HN 0.722 nan 8.190 nan 0.000 0.461 268 G N -0.540 108.241 108.800 -0.031 0.000 2.498 268 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.219 268 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.219 268 G C 0.968 175.804 174.900 -0.106 0.000 1.119 268 G CA 0.733 45.776 45.100 -0.095 0.000 0.766 268 G HN 0.545 nan 8.290 nan 0.000 0.552 269 D N -0.098 120.264 120.400 -0.063 0.000 2.340 269 D HA 0.217 4.857 4.640 -0.000 0.000 0.217 269 D C 1.082 177.345 176.300 -0.061 0.000 1.081 269 D CA 0.126 54.092 54.000 -0.058 0.000 0.842 269 D CB 0.679 41.462 40.800 -0.029 0.000 0.934 269 D HN 0.296 nan 8.370 nan 0.000 0.511 270 L N -0.537 120.640 121.223 -0.077 0.000 2.242 270 L HA 0.606 4.946 4.340 -0.000 0.000 0.261 270 L C 0.751 177.549 176.870 -0.120 0.000 1.052 270 L CA -1.064 53.736 54.840 -0.067 0.000 0.972 270 L CB 0.649 42.691 42.059 -0.028 0.000 1.562 270 L HN -0.378 nan 8.230 nan 0.000 0.509 271 K N 1.445 121.794 120.400 -0.084 0.000 2.682 271 K HA 0.433 4.753 4.320 -0.000 0.000 0.189 271 K C -2.741 173.823 176.600 -0.060 0.000 1.062 271 K CA -1.620 54.618 56.287 -0.082 0.000 0.997 271 K CB -0.268 32.223 32.500 -0.015 0.000 1.405 271 K HN 0.345 nan 8.250 nan 0.000 0.588 272 P HA 0.072 nan 4.420 nan 0.000 0.271 272 P C 0.545 177.800 177.300 -0.075 0.000 1.220 272 P CA 0.083 63.148 63.100 -0.057 0.000 0.768 272 P CB 1.477 33.232 31.700 0.091 0.000 0.848 273 V N 0.256 120.015 119.914 -0.258 0.000 3.380 273 V HA 0.659 4.779 4.120 -0.000 0.000 0.307 273 V C 0.488 176.295 176.094 -0.479 0.000 1.434 273 V CA 0.210 62.309 62.300 -0.335 0.000 1.075 273 V CB -0.071 31.351 31.823 -0.669 0.000 0.954 273 V HN 0.778 nan 8.190 nan 0.000 0.444 274 G N 0.659 108.987 108.800 -0.788 0.000 2.384 274 G HA2 0.540 4.500 3.960 -0.000 0.000 0.300 274 G HA3 0.540 4.500 3.960 -0.000 0.000 0.300 274 G C -1.524 172.560 174.900 -1.360 0.000 1.582 274 G CA -0.240 44.230 45.100 -1.050 0.000 0.875 274 G HN 0.629 nan 8.290 nan 0.000 0.628 275 F N -0.373 119.208 119.950 -0.614 0.000 2.713 275 F HA 0.866 5.393 4.527 0.000 0.000 0.311 275 F C -0.966 174.723 175.800 -0.185 0.000 1.141 275 F CA -1.643 55.994 58.000 -0.604 0.000 0.939 275 F CB 1.683 40.510 39.000 -0.288 0.000 1.325 275 F HN 0.756 nan 8.300 nan 0.000 0.453 276 D N -1.193 119.304 120.400 0.161 0.000 2.602 276 D HA 0.658 5.298 4.640 -0.000 0.000 0.236 276 D C -1.896 174.473 176.300 0.115 0.000 1.209 276 D CA -0.781 53.338 54.000 0.198 0.000 0.831 276 D CB 2.154 43.142 40.800 0.314 0.000 1.478 276 D HN 0.479 nan 8.370 nan 0.000 0.438 277 V N 1.091 121.037 119.914 0.053 0.000 2.419 277 V HA 0.497 4.617 4.120 -0.000 0.000 0.287 277 V C -0.521 175.570 176.094 -0.005 0.000 1.017 277 V CA -0.554 61.754 62.300 0.013 0.000 0.844 277 V CB 0.855 32.677 31.823 -0.002 0.000 1.011 277 V HN 0.582 nan 8.190 nan 0.000 0.429 278 M N 2.052 121.616 119.600 -0.061 0.000 2.821 278 M HA 0.702 5.182 4.480 -0.000 0.000 0.304 278 M C 0.610 176.882 176.300 -0.046 0.000 1.233 278 M CA -0.597 54.658 55.300 -0.075 0.000 0.851 278 M CB 1.129 33.622 32.600 -0.178 0.000 1.723 278 M HN 0.555 nan 8.290 nan 0.000 0.493 279 E N -1.212 118.997 120.200 0.015 0.000 3.628 279 E HA -0.115 4.235 4.350 -0.000 0.000 0.309 279 E C -0.762 175.884 176.600 0.076 0.000 0.839 279 E CA 0.313 56.754 56.400 0.068 0.000 1.123 279 E CB -2.168 27.583 29.700 0.086 0.000 1.568 279 E HN 0.517 nan 8.360 nan 0.000 0.440 280 V N 1.603 121.558 119.914 0.069 0.000 2.479 280 V HA 0.158 4.278 4.120 -0.000 0.000 0.281 280 V C 0.840 177.002 176.094 0.114 0.000 1.031 280 V CA 0.658 63.012 62.300 0.090 0.000 1.038 280 V CB 1.449 33.324 31.823 0.086 0.000 0.981 280 V HN 0.187 nan 8.190 nan 0.000 0.478 281 S N 7.063 122.851 115.700 0.147 0.000 2.532 281 S HA 0.433 4.903 4.470 -0.000 0.000 0.256 281 S C -1.455 173.287 174.600 0.237 0.000 1.298 281 S CA -1.434 56.891 58.200 0.208 0.000 1.166 281 S CB 1.286 64.631 63.200 0.241 0.000 1.022 281 S HN 0.562 nan 8.310 nan 0.000 0.480 282 P HA -0.175 nan 4.420 nan 0.000 0.218 282 P C 1.444 178.787 177.300 0.072 0.000 1.154 282 P CA 0.938 64.112 63.100 0.124 0.000 0.872 282 P CB 0.089 31.855 31.700 0.109 0.000 0.790 283 L N -2.642 118.610 121.223 0.050 0.000 2.127 283 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 283 L C 2.001 178.734 176.870 -0.228 0.000 1.089 283 L CA 1.950 56.708 54.840 -0.137 0.000 0.757 283 L CB -2.130 39.784 42.059 -0.241 0.000 0.899 283 L HN 0.122 nan 8.230 nan 0.000 0.434 284 Y N -0.869 119.453 120.300 0.036 0.000 2.466 284 Y HA 0.116 4.666 4.550 -0.000 0.000 0.272 284 Y C 1.070 176.989 175.900 0.032 0.000 1.169 284 Y CA -0.947 57.175 58.100 0.037 0.000 1.285 284 Y CB -0.156 38.337 38.460 0.055 0.000 1.078 284 Y HN 0.092 nan 8.280 nan 0.000 0.523 285 D N 0.330 120.808 120.400 0.131 0.000 2.339 285 D HA 0.220 4.860 4.640 -0.000 0.000 0.245 285 D C -0.184 176.144 176.300 0.046 0.000 1.115 285 D CA 0.294 54.348 54.000 0.091 0.000 0.917 285 D CB 0.589 41.435 40.800 0.077 0.000 1.192 285 D HN 0.423 nan 8.370 nan 0.000 0.428 286 H N -0.609 118.482 119.070 0.036 0.000 2.646 286 H HA 0.555 5.111 4.556 -0.000 0.000 0.328 286 H C 1.117 176.449 175.328 0.007 0.000 0.998 286 H CA -0.564 55.492 56.048 0.013 0.000 1.225 286 H CB 1.045 30.812 29.762 0.009 0.000 1.457 286 H HN 0.735 nan 8.280 nan 0.000 0.505 287 G N 0.803 109.603 108.800 -0.001 0.000 2.168 287 G HA2 0.074 4.034 3.960 -0.000 0.000 0.257 287 G HA3 0.074 4.034 3.960 -0.000 0.000 0.257 287 G C 2.022 176.926 174.900 0.006 0.000 0.997 287 G CA 1.548 46.646 45.100 -0.003 0.000 0.708 287 G HN 2.558 nan 8.290 nan 0.000 0.520 288 G N -0.339 108.469 108.800 0.014 0.000 2.180 288 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.263 288 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.263 288 G C 1.371 176.291 174.900 0.034 0.000 0.989 288 G CA 1.351 46.466 45.100 0.025 0.000 0.692 288 G HN 2.067 nan 8.290 nan 0.000 0.526 289 I N -2.538 118.052 120.570 0.034 0.000 2.567 289 I HA -0.061 4.109 4.170 -0.000 0.000 0.257 289 I C 2.194 178.349 176.117 0.063 0.000 1.184 289 I CA 2.045 63.371 61.300 0.043 0.000 1.451 289 I CB -0.756 37.267 38.000 0.038 0.000 1.089 289 I HN 0.059 nan 8.210 nan 0.000 0.441 290 T N 0.615 115.210 114.554 0.069 0.000 2.770 290 T HA -0.071 4.279 4.350 -0.000 0.000 0.263 290 T C 2.100 176.848 174.700 0.080 0.000 1.039 290 T CA 1.739 63.889 62.100 0.082 0.000 1.142 290 T CB -0.203 68.718 68.868 0.090 0.000 0.868 290 T HN 0.413 nan 8.240 nan 0.000 0.435 291 S N 1.116 116.862 115.700 0.076 0.000 2.383 291 S HA 0.049 4.519 4.470 -0.000 0.000 0.227 291 S C 2.041 176.687 174.600 0.077 0.000 1.026 291 S CA 0.738 58.988 58.200 0.083 0.000 0.981 291 S CB -0.391 62.856 63.200 0.078 0.000 0.818 291 S HN 0.390 nan 8.310 nan 0.000 0.472 292 I N 0.958 121.561 120.570 0.055 0.000 2.226 292 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 292 I C 2.279 178.420 176.117 0.040 0.000 1.100 292 I CA 0.780 62.100 61.300 0.035 0.000 1.374 292 I CB -0.259 37.754 38.000 0.022 0.000 1.057 292 I HN 0.253 nan 8.210 nan 0.000 0.413 293 L N 1.248 122.504 121.223 0.055 0.000 2.017 293 L HA -0.120 4.219 4.340 -0.000 0.000 0.208 293 L C 2.571 179.475 176.870 0.057 0.000 1.073 293 L CA 2.149 57.021 54.840 0.053 0.000 0.745 293 L CB -0.837 41.264 42.059 0.071 0.000 0.894 293 L HN 0.168 nan 8.230 nan 0.000 0.432 294 A N -1.385 121.480 122.820 0.076 0.000 1.940 294 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 294 A C 2.267 179.937 177.584 0.144 0.000 1.176 294 A CA 2.428 54.520 52.037 0.091 0.000 0.631 294 A CB -1.295 17.764 19.000 0.097 0.000 0.814 294 A HN 0.553 nan 8.150 nan 0.000 0.446 295 T N -0.631 114.021 114.554 0.163 0.000 2.708 295 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 295 T C 1.927 176.707 174.700 0.133 0.000 1.037 295 T CA 1.686 63.915 62.100 0.216 0.000 1.146 295 T CB -0.256 68.635 68.868 0.037 0.000 0.865 295 T HN 0.607 nan 8.240 nan 0.000 0.435 296 E N 1.066 121.293 120.200 0.045 0.000 2.118 296 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 296 E C 1.947 178.559 176.600 0.020 0.000 0.992 296 E CA 1.069 57.473 56.400 0.006 0.000 0.804 296 E CB -0.557 29.135 29.700 -0.014 0.000 0.741 296 E HN 0.549 nan 8.360 nan 0.000 0.458 297 I N -0.400 120.190 120.570 0.034 0.000 2.252 297 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 297 I C 2.341 178.456 176.117 -0.003 0.000 1.102 297 I CA 1.151 62.453 61.300 0.005 0.000 1.385 297 I CB -0.597 37.404 38.000 0.001 0.000 1.064 297 I HN 0.258 nan 8.210 nan 0.000 0.414 298 G N 0.520 109.368 108.800 0.080 0.000 2.418 298 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 298 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 298 G C 1.870 176.834 174.900 0.107 0.000 1.158 298 G CA 0.821 45.968 45.100 0.079 0.000 0.771 298 G HN 0.483 nan 8.290 nan 0.000 0.545 299 A N 0.764 123.681 122.820 0.162 0.000 1.902 299 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 299 A C 2.188 179.785 177.584 0.021 0.000 1.181 299 A CA 2.244 54.328 52.037 0.078 0.000 0.623 299 A CB -0.439 18.555 19.000 -0.011 0.000 0.818 299 A HN 0.373 nan 8.150 nan 0.000 0.443 300 E N 0.200 120.398 120.200 -0.003 0.000 2.077 300 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 300 E C 1.842 178.438 176.600 -0.006 0.000 0.989 300 E CA 1.266 57.674 56.400 0.013 0.000 0.800 300 E CB -0.397 29.297 29.700 -0.010 0.000 0.746 300 E HN 0.618 nan 8.360 nan 0.000 0.452 301 L N -0.256 120.872 121.223 -0.158 0.000 2.056 301 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 301 L C 2.527 179.197 176.870 -0.334 0.000 1.078 301 L CA 0.892 55.486 54.840 -0.410 0.000 0.749 301 L CB -0.472 41.033 42.059 -0.924 0.000 0.901 301 L HN 0.191 nan 8.230 nan 0.000 0.433 302 L N -1.369 119.738 121.223 -0.193 0.000 2.042 302 L HA -0.283 4.057 4.340 -0.000 0.000 0.210 302 L C 2.680 179.647 176.870 0.161 0.000 1.076 302 L CA 1.497 56.367 54.840 0.049 0.000 0.749 302 L CB -0.697 41.448 42.059 0.143 0.000 0.893 302 L HN 0.227 nan 8.230 nan 0.000 0.432 303 Y N 0.675 120.977 120.300 0.003 0.000 2.181 303 Y HA -0.250 4.300 4.550 0.000 0.000 0.288 303 Y C 2.739 178.671 175.900 0.053 0.000 1.146 303 Y CA 1.430 59.536 58.100 0.009 0.000 1.164 303 Y CB -0.119 38.312 38.460 -0.048 0.000 0.982 303 Y HN 0.153 nan 8.280 nan 0.000 0.515 304 Q N -0.857 118.933 119.800 -0.017 0.000 2.224 304 Q HA -0.227 4.113 4.340 -0.000 0.000 0.203 304 Q C 2.061 178.030 176.000 -0.052 0.000 0.970 304 Q CA 1.664 57.417 55.803 -0.084 0.000 0.865 304 Q CB -0.946 27.810 28.738 0.029 0.000 0.922 304 Q HN 0.733 nan 8.270 nan 0.000 0.445 305 Y N 1.072 121.375 120.300 0.005 0.000 2.145 305 Y HA -0.219 4.330 4.550 -0.000 0.000 0.286 305 Y C 2.233 178.128 175.900 -0.008 0.000 1.145 305 Y CA 1.724 59.889 58.100 0.109 0.000 1.148 305 Y CB -0.310 38.369 38.460 0.365 0.000 0.981 305 Y HN 0.101 nan 8.280 nan 0.000 0.507 306 A N 0.581 123.475 122.820 0.123 0.000 1.883 306 A HA -0.249 4.070 4.320 -0.000 0.000 0.217 306 A C 2.355 179.817 177.584 -0.203 0.000 1.186 306 A CA 1.996 54.034 52.037 0.002 0.000 0.624 306 A CB -0.902 18.088 19.000 -0.017 0.000 0.822 306 A HN 0.554 nan 8.150 nan 0.000 0.444 307 R N -0.466 119.802 120.500 -0.387 0.000 2.105 307 R HA -0.103 4.237 4.340 -0.000 0.000 0.239 307 R C 2.127 178.260 176.300 -0.278 0.000 1.135 307 R CA 1.399 57.289 56.100 -0.350 0.000 0.967 307 R CB -0.364 29.685 30.300 -0.417 0.000 0.861 307 R HN 0.454 nan 8.270 nan 0.000 0.442 308 A N 0.243 122.835 122.820 -0.380 0.000 2.119 308 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 308 A C 0.211 177.419 177.584 -0.626 0.000 1.153 308 A CA 0.794 52.523 52.037 -0.512 0.000 0.692 308 A CB -0.190 18.411 19.000 -0.664 0.000 0.799 308 A HN 0.326 nan 8.150 nan 0.000 0.458 309 H N 0.000 118.927 119.070 -0.238 0.000 2.539 309 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 309 H CA 0.000 55.929 56.048 -0.198 0.000 1.023 309 H CB 0.000 29.584 29.762 -0.297 0.000 1.292 309 H HN 0.000 nan 8.280 nan 0.000 0.496