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 3n0a_1_A DATA FIRST_RESID 53 DATA SEQUENCE VTSYTKGDLD FTYVTSRIIV MSFXXXXXXX XXXXXVDDIR SFLDSRHLDH DATA SEQUENCE YTVYNLSPKS YRTAKFHSRV SECSWPIRQA PSLHNLFAVC RNMYNWLLQN DATA SEQUENCE PKNVCVVHCL DGRAASSILV GAMFIFCNLY STPGPAVRLL YAKRPGIGLS DATA SEQUENCE PSHRRYLGYM CDLLADKPYR PHFKPLTIKS ITVSPVPFFN KQRNGCRPYC DATA SEQUENCE DVLIGETKIY TTCADFERMK EYRVQDGKIF IPLSITVQGD VVVSMYHLRS DATA SEQUENCE TIGSRLQAKV TNTQIFQLQF HTGFIPLDTT VLKFTKPELD ACDVPEKYPQ DATA SEQUENCE LFQVTLDVEL QPHDKVMELT PPWEHYCTKD VNPSILFSSH QEHQDTL 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 53 V HA 0.000 nan 4.120 nan 0.000 0.244 53 V C 0.000 176.124 176.094 0.050 0.000 1.182 53 V CA 0.000 62.348 62.300 0.081 0.000 1.235 53 V CB 0.000 31.862 31.823 0.065 0.000 1.184 54 T N 0.349 114.953 114.554 0.082 0.000 2.832 54 T HA 0.648 4.999 4.350 0.001 0.000 0.313 54 T C 0.054 174.763 174.700 0.016 0.000 1.035 54 T CA -0.476 61.627 62.100 0.006 0.000 0.950 54 T CB 1.276 70.182 68.868 0.063 0.000 0.984 54 T HN 0.438 nan 8.240 nan 0.000 0.486 55 S N 2.187 117.792 115.700 -0.158 0.000 2.537 55 S HA 0.720 5.190 4.470 0.001 0.000 0.301 55 S C -1.197 173.207 174.600 -0.327 0.000 1.092 55 S CA -0.714 57.441 58.200 -0.075 0.000 1.048 55 S CB 0.723 63.918 63.200 -0.008 0.000 1.053 55 S HN 0.658 nan 8.310 nan 0.000 0.501 56 Y N 0.374 120.788 120.300 0.189 0.000 2.512 56 Y HA 0.546 5.097 4.550 0.002 0.000 0.348 56 Y C 0.227 176.165 175.900 0.064 0.000 0.990 56 Y CA -0.933 57.249 58.100 0.137 0.000 1.033 56 Y CB 2.133 40.710 38.460 0.195 0.000 1.259 56 Y HN 0.580 nan 8.280 nan 0.000 0.461 57 T N -1.260 113.406 114.554 0.187 0.000 2.890 57 T HA 0.323 4.673 4.350 0.001 0.000 0.295 57 T C 0.248 175.002 174.700 0.091 0.000 0.993 57 T CA -1.123 61.040 62.100 0.105 0.000 0.979 57 T CB 2.059 70.974 68.868 0.078 0.000 0.967 57 T HN 0.682 nan 8.240 nan 0.000 0.441 58 K N 2.531 122.967 120.400 0.061 0.000 2.062 58 K HA 0.304 4.625 4.320 0.001 0.000 0.205 58 K C 1.453 178.094 176.600 0.068 0.000 1.051 58 K CA 1.581 57.908 56.287 0.066 0.000 0.941 58 K CB -0.239 32.303 32.500 0.071 0.000 0.719 58 K HN 0.863 nan 8.250 nan 0.000 0.440 59 G N -1.111 107.729 108.800 0.065 0.000 3.394 59 G HA2 -0.059 3.901 3.960 0.001 0.000 0.132 59 G HA3 -0.059 3.901 3.960 0.001 0.000 0.132 59 G C 0.017 174.963 174.900 0.076 0.000 1.220 59 G CA 0.149 45.286 45.100 0.062 0.000 1.421 59 G HN 0.117 nan 8.290 nan 0.000 0.711 60 D N 0.797 121.248 120.400 0.085 0.000 2.183 60 D HA 0.056 4.696 4.640 0.001 0.000 0.203 60 D C 1.002 177.424 176.300 0.203 0.000 0.969 60 D CA 0.513 54.598 54.000 0.141 0.000 0.842 60 D CB 0.382 41.258 40.800 0.126 0.000 0.957 60 D HN 0.102 nan 8.370 nan 0.000 0.484 61 L N 1.104 122.371 121.223 0.074 0.000 2.417 61 L HA 0.168 4.508 4.340 0.001 0.000 0.268 61 L C 0.124 176.893 176.870 -0.169 0.000 1.158 61 L CA -0.192 54.588 54.840 -0.101 0.000 0.819 61 L CB 0.724 42.682 42.059 -0.168 0.000 1.112 61 L HN -0.221 nan 8.230 nan 0.000 0.458 62 D N 1.743 121.912 120.400 -0.385 0.000 2.481 62 D HA 0.353 4.994 4.640 0.001 0.000 0.246 62 D C -1.296 174.764 176.300 -0.400 0.000 1.109 62 D CA -0.280 53.554 54.000 -0.276 0.000 0.845 62 D CB 0.797 41.458 40.800 -0.231 0.000 1.160 62 D HN 0.075 nan 8.370 nan 0.000 0.534 63 F N 2.336 122.204 119.950 -0.136 0.000 2.334 63 F HA 0.316 4.843 4.527 0.001 0.000 0.367 63 F C 0.665 176.539 175.800 0.122 0.000 1.115 63 F CA -0.465 57.494 58.000 -0.069 0.000 1.116 63 F CB 1.671 40.567 39.000 -0.174 0.000 1.230 63 F HN 0.053 nan 8.300 nan 0.000 0.484 64 T N 3.642 118.305 114.554 0.181 0.000 2.743 64 T HA 0.227 4.577 4.350 0.001 0.000 0.292 64 T C -0.548 174.293 174.700 0.234 0.000 0.972 64 T CA -0.393 61.841 62.100 0.223 0.000 0.967 64 T CB 0.015 68.948 68.868 0.108 0.000 0.926 64 T HN 0.248 nan 8.240 nan 0.000 0.459 65 Y N 3.227 123.690 120.300 0.273 0.000 2.620 65 Y HA 0.101 4.652 4.550 0.001 0.000 0.352 65 Y C 1.687 177.708 175.900 0.201 0.000 1.140 65 Y CA -0.592 57.661 58.100 0.254 0.000 1.529 65 Y CB -0.138 38.502 38.460 0.301 0.000 1.321 65 Y HN 0.470 nan 8.280 nan 0.000 0.501 66 V N 1.304 121.371 119.914 0.255 0.000 2.287 66 V HA -0.213 3.908 4.120 0.001 0.000 0.248 66 V C 1.258 177.527 176.094 0.291 0.000 1.053 66 V CA 2.148 64.602 62.300 0.257 0.000 1.027 66 V CB -0.618 31.341 31.823 0.227 0.000 0.646 66 V HN 0.819 nan 8.190 nan 0.000 0.447 67 T N -3.640 111.073 114.554 0.265 0.000 2.831 67 T HA 0.333 4.683 4.350 0.001 0.000 0.287 67 T C 0.996 175.899 174.700 0.338 0.000 1.070 67 T CA 0.167 62.427 62.100 0.267 0.000 1.010 67 T CB 1.581 70.490 68.868 0.067 0.000 1.264 67 T HN 0.213 nan 8.240 nan 0.000 0.532 68 S N -0.256 115.635 115.700 0.319 0.000 2.474 68 S HA -0.020 4.450 4.470 0.001 0.000 0.235 68 S C 1.500 176.288 174.600 0.313 0.000 0.997 68 S CA 0.228 58.649 58.200 0.368 0.000 0.949 68 S CB -0.518 62.826 63.200 0.240 0.000 0.766 68 S HN 0.728 nan 8.310 nan 0.000 0.517 69 R N -0.075 120.521 120.500 0.159 0.000 2.404 69 R HA 0.400 4.741 4.340 0.001 0.000 0.237 69 R C -0.548 175.777 176.300 0.043 0.000 0.907 69 R CA -0.030 56.111 56.100 0.068 0.000 1.063 69 R CB 0.536 30.841 30.300 0.009 0.000 1.134 69 R HN 0.362 nan 8.270 nan 0.000 0.529 70 I N 2.360 122.961 120.570 0.052 0.000 2.420 70 I HA 0.365 4.536 4.170 0.001 0.000 0.282 70 I C -0.427 175.688 176.117 -0.002 0.000 1.019 70 I CA -0.671 60.642 61.300 0.021 0.000 1.130 70 I CB 1.413 39.425 38.000 0.020 0.000 1.262 70 I HN -0.029 nan 8.210 nan 0.000 0.454 71 I N 6.106 126.639 120.570 -0.061 0.000 2.404 71 I HA 0.435 4.605 4.170 0.001 0.000 0.293 71 I C -0.165 175.928 176.117 -0.039 0.000 0.992 71 I CA -0.955 60.264 61.300 -0.134 0.000 1.149 71 I CB 2.399 40.257 38.000 -0.236 0.000 1.315 71 I HN 0.097 nan 8.210 nan 0.000 0.446 72 V N 6.859 126.751 119.914 -0.035 0.000 2.398 72 V HA 0.397 4.517 4.120 0.001 0.000 0.286 72 V C -0.022 175.990 176.094 -0.136 0.000 1.026 72 V CA -0.509 61.754 62.300 -0.061 0.000 0.868 72 V CB 1.624 33.412 31.823 -0.058 0.000 0.982 72 V HN 0.682 nan 8.190 nan 0.000 0.443 73 M N 4.060 123.547 119.600 -0.190 0.000 2.227 73 M HA 0.514 4.994 4.480 0.001 0.000 0.335 73 M C -0.616 175.479 176.300 -0.341 0.000 1.053 73 M CA -0.050 54.993 55.300 -0.427 0.000 0.973 73 M CB 1.615 33.961 32.600 -0.422 0.000 1.623 73 M HN 0.610 nan 8.290 nan 0.000 0.434 74 S N 5.325 120.689 115.700 -0.560 0.000 2.437 74 S HA 0.623 5.093 4.470 0.001 0.000 0.305 74 S C -0.658 173.377 174.600 -0.941 0.000 1.109 74 S CA -0.569 57.135 58.200 -0.827 0.000 1.099 74 S CB 0.374 62.870 63.200 -1.174 0.000 1.004 74 S HN 0.664 nan 8.310 nan 0.000 0.475 89 D N 0.938 121.240 120.400 -0.163 0.000 2.269 89 D HA -0.111 4.530 4.640 0.001 0.000 0.208 89 D C 1.489 177.705 176.300 -0.139 0.000 0.963 89 D CA 1.662 55.566 54.000 -0.160 0.000 0.864 89 D CB 0.079 40.834 40.800 -0.075 0.000 0.936 89 D HN 0.536 nan 8.370 nan 0.000 0.505 90 D N -0.258 120.087 120.400 -0.091 0.000 2.149 90 D HA -0.058 4.583 4.640 0.001 0.000 0.201 90 D C 2.268 178.563 176.300 -0.008 0.000 0.972 90 D CA 0.261 54.245 54.000 -0.027 0.000 0.835 90 D CB -0.079 40.730 40.800 0.016 0.000 0.966 90 D HN 0.333 nan 8.370 nan 0.000 0.476 91 I N 0.947 121.467 120.570 -0.084 0.000 2.087 91 I HA -0.334 3.836 4.170 0.001 0.000 0.240 91 I C 2.684 178.715 176.117 -0.143 0.000 1.054 91 I CA 1.316 62.582 61.300 -0.057 0.000 1.311 91 I CB -0.195 37.599 38.000 -0.344 0.000 1.024 91 I HN -0.055 nan 8.210 nan 0.000 0.402 92 R N 0.658 120.924 120.500 -0.390 0.000 2.096 92 R HA -0.193 4.148 4.340 0.001 0.000 0.240 92 R C 2.458 178.698 176.300 -0.099 0.000 1.139 92 R CA 2.231 58.173 56.100 -0.263 0.000 0.952 92 R CB -0.195 29.912 30.300 -0.322 0.000 0.854 92 R HN 0.296 nan 8.270 nan 0.000 0.436 93 S N 0.532 116.184 115.700 -0.079 0.000 2.359 93 S HA -0.214 4.256 4.470 0.001 0.000 0.222 93 S C 1.541 176.108 174.600 -0.054 0.000 1.038 93 S CA 1.672 59.847 58.200 -0.040 0.000 1.051 93 S CB -0.625 62.567 63.200 -0.014 0.000 0.944 93 S HN 0.422 nan 8.310 nan 0.000 0.433 94 F N 2.132 121.955 119.950 -0.212 0.000 2.095 94 F HA -0.105 4.423 4.527 0.001 0.000 0.298 94 F C 1.912 177.477 175.800 -0.392 0.000 1.104 94 F CA 1.391 59.184 58.000 -0.345 0.000 1.232 94 F CB -0.375 38.291 39.000 -0.555 0.000 0.987 94 F HN 0.089 nan 8.300 nan 0.000 0.475 95 L N -0.424 120.601 121.223 -0.330 0.000 2.156 95 L HA -0.158 4.182 4.340 0.001 0.000 0.208 95 L C 1.987 178.670 176.870 -0.311 0.000 1.095 95 L CA 1.133 55.672 54.840 -0.501 0.000 0.770 95 L CB -0.769 40.742 42.059 -0.912 0.000 0.914 95 L HN 0.047 nan 8.230 nan 0.000 0.439 96 D N -0.308 120.021 120.400 -0.119 0.000 2.144 96 D HA -0.143 4.497 4.640 0.001 0.000 0.200 96 D C 2.410 178.667 176.300 -0.071 0.000 0.978 96 D CA 1.581 55.610 54.000 0.050 0.000 0.833 96 D CB 0.004 40.843 40.800 0.066 0.000 0.961 96 D HN 0.297 nan 8.370 nan 0.000 0.470 97 S N -0.435 115.146 115.700 -0.199 0.000 2.428 97 S HA -0.015 4.456 4.470 0.001 0.000 0.230 97 S C 1.897 176.301 174.600 -0.328 0.000 1.014 97 S CA 0.497 58.556 58.200 -0.235 0.000 0.957 97 S CB 0.073 63.116 63.200 -0.262 0.000 0.784 97 S HN 0.116 nan 8.310 nan 0.000 0.499 98 R N -0.480 119.717 120.500 -0.505 0.000 2.225 98 R HA 0.257 4.597 4.340 0.001 0.000 0.194 98 R C 0.338 176.190 176.300 -0.747 0.000 0.957 98 R CA 0.534 56.194 56.100 -0.733 0.000 1.042 98 R CB 0.305 29.936 30.300 -1.115 0.000 1.004 98 R HN 0.478 nan 8.270 nan 0.000 0.509 99 H N -0.450 118.600 119.070 -0.032 0.000 3.064 99 H HA 0.092 4.648 4.556 0.001 0.000 0.232 99 H C -0.853 174.665 175.328 0.317 0.000 1.308 99 H CA -0.732 55.416 56.048 0.168 0.000 1.010 99 H CB 0.084 29.979 29.762 0.220 0.000 2.408 99 H HN -0.031 nan 8.280 nan 0.000 0.599 100 L N 2.553 123.933 121.223 0.261 0.000 2.640 100 L HA -0.066 4.275 4.340 0.001 0.000 0.280 100 L C 0.629 177.544 176.870 0.076 0.000 1.229 100 L CA 1.214 56.174 54.840 0.199 0.000 0.919 100 L CB 0.264 42.374 42.059 0.085 0.000 1.168 100 L HN 0.368 nan 8.230 nan 0.000 0.496 101 D N 2.078 122.447 120.400 -0.051 0.000 2.978 101 D HA -0.243 4.398 4.640 0.001 0.000 0.205 101 D C 0.190 176.245 176.300 -0.408 0.000 1.093 101 D CA 1.612 55.436 54.000 -0.293 0.000 1.006 101 D CB -0.792 39.782 40.800 -0.378 0.000 1.116 101 D HN 0.790 nan 8.370 nan 0.000 0.419 102 H N -1.095 118.096 119.070 0.201 0.000 2.549 102 H HA 0.223 4.780 4.556 0.001 0.000 0.253 102 H C -0.223 175.417 175.328 0.519 0.000 1.170 102 H CA -0.174 56.043 56.048 0.281 0.000 0.943 102 H CB -0.143 29.708 29.762 0.148 0.000 1.849 102 H HN 0.340 nan 8.280 nan 0.000 0.603 103 Y N -1.471 119.129 120.300 0.500 0.000 2.545 103 Y HA 0.708 5.259 4.550 0.001 0.000 0.348 103 Y C -0.625 175.298 175.900 0.038 0.000 1.002 103 Y CA -1.170 57.159 58.100 0.381 0.000 1.039 103 Y CB 1.337 39.922 38.460 0.209 0.000 1.271 103 Y HN -0.223 nan 8.280 nan 0.000 0.467 104 T N 2.871 117.347 114.554 -0.130 0.000 2.848 104 T HA 0.491 4.842 4.350 0.001 0.000 0.285 104 T C -1.061 173.440 174.700 -0.331 0.000 0.995 104 T CA -0.713 60.996 62.100 -0.653 0.000 0.970 104 T CB 1.563 69.555 68.868 -1.460 0.000 0.976 104 T HN 0.603 nan 8.240 nan 0.000 0.441 105 V N 4.100 123.828 119.914 -0.311 0.000 2.406 105 V HA 0.267 4.388 4.120 0.001 0.000 0.272 105 V C -0.837 175.035 176.094 -0.371 0.000 1.043 105 V CA -0.630 61.581 62.300 -0.149 0.000 0.915 105 V CB 0.031 31.853 31.823 -0.001 0.000 0.988 105 V HN 0.830 nan 8.190 nan 0.000 0.466 106 Y N 3.477 123.731 120.300 -0.077 0.000 2.751 106 Y HA 0.286 4.836 4.550 0.001 0.000 0.333 106 Y C 0.855 176.687 175.900 -0.114 0.000 1.122 106 Y CA -0.566 57.451 58.100 -0.139 0.000 1.367 106 Y CB 0.104 38.448 38.460 -0.192 0.000 1.242 106 Y HN 0.629 nan 8.280 nan 0.000 0.505 107 N N 3.432 122.143 118.700 0.019 0.000 2.406 107 N HA 0.054 4.794 4.740 0.001 0.000 0.265 107 N C 0.339 175.785 175.510 -0.107 0.000 1.203 107 N CA 0.332 53.431 53.050 0.083 0.000 0.945 107 N CB 0.577 39.141 38.487 0.128 0.000 1.165 107 N HN 0.688 nan 8.380 nan 0.000 0.485 108 L N 1.059 122.164 121.223 -0.197 0.000 2.509 108 L HA 0.123 4.463 4.340 0.001 0.000 0.222 108 L C 0.587 177.376 176.870 -0.134 0.000 1.123 108 L CA 0.042 54.659 54.840 -0.372 0.000 0.856 108 L CB -0.334 41.429 42.059 -0.492 0.000 0.985 108 L HN 0.350 nan 8.230 nan 0.000 0.456 109 S N 0.896 116.541 115.700 -0.092 0.000 2.572 109 S HA 0.078 4.549 4.470 0.001 0.000 0.279 109 S C -1.556 173.029 174.600 -0.025 0.000 1.341 109 S CA -0.943 57.228 58.200 -0.049 0.000 1.043 109 S CB 0.774 63.944 63.200 -0.050 0.000 0.887 109 S HN -0.027 nan 8.310 nan 0.000 0.516 110 P HA 0.001 nan 4.420 nan 0.000 0.219 110 P C -0.202 177.082 177.300 -0.026 0.000 1.150 110 P CA 0.936 64.042 63.100 0.010 0.000 0.814 110 P CB 0.176 31.891 31.700 0.024 0.000 0.787 111 K N 0.533 120.904 120.400 -0.049 0.000 2.258 111 K HA 0.325 4.646 4.320 0.001 0.000 0.284 111 K C 0.761 177.257 176.600 -0.173 0.000 1.051 111 K CA -0.259 55.980 56.287 -0.079 0.000 0.923 111 K CB 0.949 33.415 32.500 -0.057 0.000 1.046 111 K HN 0.085 nan 8.250 nan 0.000 0.474 112 S N 1.802 117.401 115.700 -0.169 0.000 2.666 112 S HA 0.300 4.771 4.470 0.001 0.000 0.279 112 S C -0.303 174.108 174.600 -0.314 0.000 1.149 112 S CA -0.605 57.453 58.200 -0.237 0.000 1.020 112 S CB 0.265 63.407 63.200 -0.097 0.000 1.127 112 S HN 0.499 nan 8.310 nan 0.000 0.537 113 Y N 0.221 120.534 120.300 0.020 0.000 2.723 113 Y HA 0.484 5.034 4.550 0.001 0.000 0.374 113 Y C 1.322 177.223 175.900 0.001 0.000 1.062 113 Y CA -0.870 57.260 58.100 0.049 0.000 1.321 113 Y CB 0.165 38.691 38.460 0.110 0.000 1.405 113 Y HN 0.627 nan 8.280 nan 0.000 0.583 114 R N 0.326 120.860 120.500 0.057 0.000 2.062 114 R HA -0.096 4.245 4.340 0.001 0.000 0.231 114 R C 1.825 178.035 176.300 -0.150 0.000 1.136 114 R CA 1.922 57.981 56.100 -0.069 0.000 0.948 114 R CB -0.623 29.639 30.300 -0.063 0.000 0.845 114 R HN 0.330 nan 8.270 nan 0.000 0.430 115 T N -0.471 114.064 114.554 -0.032 0.000 3.324 115 T HA 0.343 4.694 4.350 0.001 0.000 0.250 115 T C 0.930 175.661 174.700 0.051 0.000 1.059 115 T CA 0.494 62.578 62.100 -0.027 0.000 0.951 115 T CB -0.227 68.643 68.868 0.003 0.000 1.030 115 T HN 0.366 nan 8.240 nan 0.000 0.576 116 A N 1.194 124.091 122.820 0.128 0.000 1.935 116 A HA 0.281 4.602 4.320 0.001 0.000 0.214 116 A C 1.606 179.374 177.584 0.307 0.000 1.178 116 A CA 1.198 53.400 52.037 0.276 0.000 0.640 116 A CB -0.162 19.147 19.000 0.515 0.000 0.825 116 A HN 0.618 nan 8.150 nan 0.000 0.447 117 K N -3.462 117.172 120.400 0.391 0.000 3.606 117 K HA -0.250 4.071 4.320 0.001 0.000 0.289 117 K C 0.523 177.331 176.600 0.346 0.000 1.221 117 K CA 1.492 58.045 56.287 0.443 0.000 1.028 117 K CB -1.887 30.740 32.500 0.211 0.000 1.299 117 K HN 0.753 nan 8.250 nan 0.000 0.454 118 F N -0.301 119.722 119.950 0.121 0.000 2.664 118 F HA 0.225 4.753 4.527 0.001 0.000 0.303 118 F C 1.449 177.220 175.800 -0.048 0.000 1.092 118 F CA 0.367 58.363 58.000 -0.007 0.000 1.305 118 F CB -0.142 38.855 39.000 -0.005 0.000 1.054 118 F HN 0.203 nan 8.300 nan 0.000 0.565 119 H N -0.641 118.217 119.070 -0.353 0.000 2.489 119 H HA -0.096 4.461 4.556 0.001 0.000 0.295 119 H C 2.080 177.193 175.328 -0.358 0.000 1.082 119 H CA 1.151 56.961 56.048 -0.396 0.000 1.295 119 H CB -0.882 28.806 29.762 -0.124 0.000 1.380 119 H HN 0.330 nan 8.280 nan 0.000 0.548 120 S N 0.514 115.719 115.700 -0.825 0.000 2.500 120 S HA -0.073 4.397 4.470 0.001 0.000 0.239 120 S C 1.611 175.922 174.600 -0.482 0.000 0.989 120 S CA 0.439 58.274 58.200 -0.608 0.000 0.951 120 S CB -0.031 62.866 63.200 -0.504 0.000 0.759 120 S HN 0.475 nan 8.310 nan 0.000 0.523 121 R N 0.552 120.717 120.500 -0.559 0.000 2.397 121 R HA 0.381 4.722 4.340 0.001 0.000 0.241 121 R C -0.569 175.385 176.300 -0.578 0.000 0.914 121 R CA 0.017 55.770 56.100 -0.577 0.000 1.071 121 R CB 0.275 30.233 30.300 -0.571 0.000 1.116 121 R HN 0.347 nan 8.270 nan 0.000 0.524 122 V N 1.499 121.094 119.914 -0.532 0.000 2.384 122 V HA 0.222 4.342 4.120 0.001 0.000 0.287 122 V C 0.206 176.105 176.094 -0.326 0.000 1.020 122 V CA -0.762 61.294 62.300 -0.405 0.000 0.850 122 V CB 1.841 33.500 31.823 -0.273 0.000 0.987 122 V HN 0.061 nan 8.190 nan 0.000 0.436 123 S N 4.432 119.898 115.700 -0.390 0.000 2.411 123 S HA 0.261 4.732 4.470 0.001 0.000 0.294 123 S C 0.030 174.537 174.600 -0.155 0.000 1.115 123 S CA -0.676 57.352 58.200 -0.287 0.000 1.071 123 S CB 0.268 63.235 63.200 -0.388 0.000 0.967 123 S HN 0.692 nan 8.310 nan 0.000 0.488 124 E N 4.471 124.617 120.200 -0.090 0.000 1.932 124 E HA 0.138 4.489 4.350 0.001 0.000 0.275 124 E C 0.511 177.090 176.600 -0.035 0.000 1.159 124 E CA -0.115 56.252 56.400 -0.056 0.000 0.905 124 E CB 0.316 29.995 29.700 -0.036 0.000 1.059 124 E HN 0.716 nan 8.360 nan 0.000 0.400 125 C N 0.885 120.140 119.300 -0.075 0.000 2.485 125 C HA -0.037 4.424 4.460 0.001 0.000 0.277 125 C C 1.368 176.396 174.990 0.064 0.000 1.376 125 C CA -0.020 58.963 59.018 -0.058 0.000 1.759 125 C CB -0.514 27.022 27.740 -0.340 0.000 1.970 125 C HN 0.806 nan 8.230 nan 0.000 0.509 126 S N -0.185 115.526 115.700 0.018 0.000 3.436 126 S HA -0.172 4.299 4.470 0.001 0.000 0.393 126 S C -0.409 174.362 174.600 0.284 0.000 0.914 126 S CA 0.037 58.297 58.200 0.100 0.000 1.317 126 S CB -0.972 62.274 63.200 0.077 0.000 0.920 126 S HN 0.586 nan 8.310 nan 0.000 0.564 127 W N 2.337 123.644 121.300 0.012 0.000 2.253 127 W HA 0.494 5.155 4.660 0.001 0.000 0.348 127 W C -2.035 174.486 176.519 0.002 0.000 1.229 127 W CA -2.312 55.041 57.345 0.013 0.000 1.335 127 W CB -0.771 28.699 29.460 0.017 0.000 1.165 127 W HN 0.231 nan 8.180 nan 0.000 0.631 128 P HA 0.021 nan 4.420 nan 0.000 0.267 128 P C 0.914 178.279 177.300 0.109 0.000 1.200 128 P CA 0.251 63.404 63.100 0.088 0.000 0.772 128 P CB 0.664 32.366 31.700 0.003 0.000 0.855 129 I N 1.927 122.543 120.570 0.076 0.000 2.226 129 I HA -0.256 3.915 4.170 0.001 0.000 0.245 129 I C 2.124 178.286 176.117 0.075 0.000 1.100 129 I CA 1.785 63.128 61.300 0.070 0.000 1.374 129 I CB -0.362 37.667 38.000 0.049 0.000 1.057 129 I HN 0.426 nan 8.210 nan 0.000 0.413 130 R N 0.177 120.716 120.500 0.064 0.000 2.310 130 R HA 0.191 4.532 4.340 0.001 0.000 0.199 130 R C 0.703 177.044 176.300 0.068 0.000 0.891 130 R CA -0.219 55.924 56.100 0.072 0.000 1.060 130 R CB -0.320 30.014 30.300 0.057 0.000 1.188 130 R HN 0.318 nan 8.270 nan 0.000 0.607 131 Q N 1.923 121.720 119.800 -0.004 0.000 2.260 131 Q HA 0.593 4.933 4.340 0.001 0.000 0.238 131 Q C -0.545 175.330 176.000 -0.209 0.000 0.948 131 Q CA -0.630 55.095 55.803 -0.130 0.000 0.895 131 Q CB 1.217 29.864 28.738 -0.151 0.000 1.218 131 Q HN 0.108 nan 8.270 nan 0.000 0.470 132 A N 2.975 125.473 122.820 -0.537 0.000 2.531 132 A HA 0.279 4.600 4.320 0.001 0.000 0.236 132 A C -1.967 175.274 177.584 -0.571 0.000 1.062 132 A CA -0.897 50.752 52.037 -0.648 0.000 0.760 132 A CB -0.533 17.829 19.000 -1.063 0.000 0.995 132 A HN 0.713 nan 8.150 nan 0.000 0.501 133 P HA 0.153 nan 4.420 nan 0.000 0.274 133 P C 0.130 177.165 177.300 -0.440 0.000 1.246 133 P CA -0.142 62.544 63.100 -0.691 0.000 0.795 133 P CB 0.656 31.441 31.700 -1.525 0.000 1.006 134 S N 1.127 116.699 115.700 -0.213 0.000 2.563 134 S HA -0.041 4.430 4.470 0.001 0.000 0.284 134 S C 1.356 176.112 174.600 0.261 0.000 1.331 134 S CA -0.479 57.779 58.200 0.097 0.000 1.047 134 S CB -0.176 63.092 63.200 0.114 0.000 0.859 134 S HN 0.366 nan 8.310 nan 0.000 0.514 135 L N 2.058 123.612 121.223 0.552 0.000 2.042 135 L HA -0.076 4.265 4.340 0.001 0.000 0.210 135 L C 2.400 179.659 176.870 0.649 0.000 1.076 135 L CA 2.517 57.682 54.840 0.541 0.000 0.749 135 L CB -1.518 40.769 42.059 0.380 0.000 0.893 135 L HN 1.072 nan 8.230 nan 0.000 0.432 136 H N -0.956 118.434 119.070 0.533 0.000 2.319 136 H HA -0.201 4.356 4.556 0.001 0.000 0.297 136 H C 1.964 177.466 175.328 0.290 0.000 1.097 136 H CA 2.153 58.396 56.048 0.326 0.000 1.285 136 H CB 0.197 30.039 29.762 0.134 0.000 1.368 136 H HN 0.379 nan 8.280 nan 0.000 0.495 137 N N 0.250 119.224 118.700 0.457 0.000 2.216 137 N HA -0.118 4.622 4.740 0.001 0.000 0.183 137 N C 1.980 177.696 175.510 0.344 0.000 1.017 137 N CA 0.839 54.107 53.050 0.364 0.000 0.861 137 N CB -0.362 38.229 38.487 0.174 0.000 0.986 137 N HN 0.315 nan 8.380 nan 0.000 0.428 138 L N 0.157 121.497 121.223 0.196 0.000 2.046 138 L HA -0.038 4.303 4.340 0.001 0.000 0.208 138 L C 1.990 179.023 176.870 0.272 0.000 1.077 138 L CA 1.407 56.365 54.840 0.197 0.000 0.747 138 L CB -0.868 41.259 42.059 0.113 0.000 0.896 138 L HN 0.049 nan 8.230 nan 0.000 0.432 139 F N -0.224 119.850 119.950 0.207 0.000 2.146 139 F HA -0.104 4.424 4.527 0.001 0.000 0.298 139 F C 2.325 178.145 175.800 0.034 0.000 1.096 139 F CA 1.446 59.548 58.000 0.169 0.000 1.275 139 F CB -0.342 38.868 39.000 0.350 0.000 1.008 139 F HN 0.145 nan 8.300 nan 0.000 0.480 140 A N -0.355 122.679 122.820 0.357 0.000 1.902 140 A HA -0.141 4.180 4.320 0.001 0.000 0.217 140 A C 2.240 179.876 177.584 0.086 0.000 1.181 140 A CA 1.955 54.129 52.037 0.229 0.000 0.623 140 A CB -1.319 17.851 19.000 0.284 0.000 0.818 140 A HN 0.252 nan 8.150 nan 0.000 0.443 141 V N -0.828 119.162 119.914 0.127 0.000 2.358 141 V HA -0.314 3.807 4.120 0.001 0.000 0.246 141 V C 2.657 178.607 176.094 -0.240 0.000 1.047 141 V CA 1.939 64.253 62.300 0.024 0.000 1.035 141 V CB -1.192 30.718 31.823 0.144 0.000 0.658 141 V HN 0.711 nan 8.190 nan 0.000 0.452 142 C N -0.258 118.814 119.300 -0.380 0.000 2.398 142 C HA -0.215 4.245 4.460 0.001 0.000 0.276 142 C C 2.960 177.351 174.990 -0.999 0.000 1.222 142 C CA 1.772 60.319 59.018 -0.784 0.000 1.746 142 C CB -1.160 25.901 27.740 -1.133 0.000 2.039 142 C HN 0.582 nan 8.230 nan 0.000 0.470 143 R N 1.015 120.966 120.500 -0.914 0.000 2.075 143 R HA -0.104 4.237 4.340 0.001 0.000 0.232 143 R C 1.956 178.227 176.300 -0.049 0.000 1.126 143 R CA 1.718 57.554 56.100 -0.441 0.000 0.963 143 R CB -0.325 29.900 30.300 -0.126 0.000 0.858 143 R HN 0.510 nan 8.270 nan 0.000 0.435 144 N N 0.620 119.298 118.700 -0.037 0.000 2.104 144 N HA -0.187 4.554 4.740 0.001 0.000 0.190 144 N C 1.774 177.352 175.510 0.114 0.000 1.024 144 N CA 1.831 54.936 53.050 0.090 0.000 0.853 144 N CB -0.240 38.335 38.487 0.146 0.000 1.008 144 N HN 0.322 nan 8.380 nan 0.000 0.424 145 M N -0.729 118.804 119.600 -0.112 0.000 2.117 145 M HA -0.191 4.290 4.480 0.001 0.000 0.262 145 M C 1.991 178.360 176.300 0.114 0.000 1.065 145 M CA 1.293 56.514 55.300 -0.132 0.000 1.114 145 M CB -0.398 31.931 32.600 -0.452 0.000 1.361 145 M HN 0.113 nan 8.290 nan 0.000 0.408 146 Y N 1.759 122.020 120.300 -0.065 0.000 2.128 146 Y HA -0.262 4.288 4.550 0.001 0.000 0.284 146 Y C 2.138 178.113 175.900 0.125 0.000 1.154 146 Y CA 1.715 59.850 58.100 0.058 0.000 1.149 146 Y CB -0.608 37.945 38.460 0.156 0.000 0.976 146 Y HN 0.255 nan 8.280 nan 0.000 0.505 147 N N -0.145 118.600 118.700 0.075 0.000 2.149 147 N HA -0.256 4.485 4.740 0.001 0.000 0.188 147 N C 1.876 177.435 175.510 0.082 0.000 1.019 147 N CA 1.517 54.578 53.050 0.019 0.000 0.857 147 N CB -1.009 37.560 38.487 0.137 0.000 0.997 147 N HN 0.702 nan 8.380 nan 0.000 0.426 148 W N 1.560 122.862 121.300 0.003 0.000 2.409 148 W HA -0.045 4.616 4.660 0.001 0.000 0.299 148 W C 1.451 177.971 176.519 0.002 0.000 1.203 148 W CA 0.553 57.919 57.345 0.036 0.000 1.298 148 W CB -0.246 29.295 29.460 0.134 0.000 1.127 148 W HN 0.012 nan 8.180 nan 0.000 0.528 149 L N 0.749 121.944 121.223 -0.046 0.000 2.131 149 L HA -0.257 4.084 4.340 0.001 0.000 0.210 149 L C 2.568 179.292 176.870 -0.242 0.000 1.092 149 L CA 1.013 55.745 54.840 -0.179 0.000 0.759 149 L CB -0.883 41.156 42.059 -0.032 0.000 0.903 149 L HN 0.019 nan 8.230 nan 0.000 0.435 150 L N -0.740 120.327 121.223 -0.260 0.000 2.217 150 L HA -0.187 4.154 4.340 0.001 0.000 0.211 150 L C 2.588 179.335 176.870 -0.205 0.000 1.107 150 L CA 0.835 55.520 54.840 -0.259 0.000 0.783 150 L CB -0.297 41.556 42.059 -0.342 0.000 0.919 150 L HN 0.360 nan 8.230 nan 0.000 0.442 151 Q N -0.077 119.586 119.800 -0.229 0.000 2.224 151 Q HA -0.111 4.230 4.340 0.001 0.000 0.203 151 Q C 0.248 176.112 176.000 -0.227 0.000 0.970 151 Q CA 0.787 56.471 55.803 -0.198 0.000 0.865 151 Q CB 0.457 29.089 28.738 -0.176 0.000 0.922 151 Q HN 0.293 nan 8.270 nan 0.000 0.445 152 N N -1.542 116.973 118.700 -0.308 0.000 2.635 152 N HA 0.086 4.827 4.740 0.001 0.000 0.260 152 N C -2.653 172.684 175.510 -0.288 0.000 1.078 152 N CA -1.164 51.726 53.050 -0.268 0.000 1.012 152 N CB 1.763 40.094 38.487 -0.260 0.000 1.677 152 N HN -0.223 nan 8.380 nan 0.000 0.514 153 P HA -0.042 nan 4.420 nan 0.000 0.225 153 P C 0.485 177.664 177.300 -0.201 0.000 1.148 153 P CA 1.035 64.030 63.100 -0.175 0.000 0.779 153 P CB 0.453 32.080 31.700 -0.121 0.000 0.780 154 K N -1.050 119.160 120.400 -0.316 0.000 2.459 154 K HA 0.058 4.379 4.320 0.001 0.000 0.193 154 K C 0.416 176.872 176.600 -0.241 0.000 1.030 154 K CA -0.075 56.007 56.287 -0.342 0.000 1.026 154 K CB -0.243 31.842 32.500 -0.692 0.000 0.809 154 K HN 0.135 nan 8.250 nan 0.000 0.504 155 N N 1.570 120.089 118.700 -0.302 0.000 2.492 155 N HA 0.034 4.774 4.740 0.001 0.000 0.262 155 N C -0.410 175.057 175.510 -0.072 0.000 1.202 155 N CA -0.002 52.875 53.050 -0.287 0.000 0.926 155 N CB 1.113 39.011 38.487 -0.980 0.000 1.078 155 N HN -0.081 nan 8.380 nan 0.000 0.454 156 V N -1.033 118.989 119.914 0.179 0.000 2.962 156 V HA 0.628 4.749 4.120 0.001 0.000 0.313 156 V C -0.430 175.919 176.094 0.425 0.000 1.099 156 V CA -0.970 61.425 62.300 0.157 0.000 0.971 156 V CB 1.424 33.152 31.823 -0.159 0.000 1.028 156 V HN 0.598 nan 8.190 nan 0.000 0.430 157 C N 3.002 122.487 119.300 0.308 0.000 2.319 157 C HA 0.768 5.228 4.460 0.001 0.000 0.335 157 C C 0.230 175.346 174.990 0.210 0.000 1.274 157 C CA -0.515 58.714 59.018 0.352 0.000 1.806 157 C CB 0.541 28.404 27.740 0.205 0.000 2.329 157 C HN 0.769 nan 8.230 nan 0.000 0.524 158 V N 4.609 124.680 119.914 0.261 0.000 2.334 158 V HA 0.324 4.445 4.120 0.001 0.000 0.281 158 V C -0.034 176.174 176.094 0.190 0.000 1.016 158 V CA -0.289 62.118 62.300 0.178 0.000 0.832 158 V CB 1.302 33.242 31.823 0.194 0.000 0.999 158 V HN 0.728 nan 8.190 nan 0.000 0.439 159 V N 5.139 125.112 119.914 0.097 0.000 2.465 159 V HA 0.418 4.539 4.120 0.001 0.000 0.279 159 V C -0.046 176.083 176.094 0.058 0.000 1.045 159 V CA -0.411 61.921 62.300 0.053 0.000 0.938 159 V CB 1.193 32.986 31.823 -0.050 0.000 0.986 159 V HN 0.900 nan 8.190 nan 0.000 0.467 160 H N 4.594 123.640 119.070 -0.041 0.000 2.667 160 H HA 0.607 5.164 4.556 0.001 0.000 0.353 160 H C -0.916 174.373 175.328 -0.065 0.000 1.072 160 H CA -0.440 55.581 56.048 -0.045 0.000 1.214 160 H CB 1.989 31.781 29.762 0.050 0.000 1.600 160 H HN 0.933 nan 8.280 nan 0.000 0.527 161 C N 3.491 122.363 119.300 -0.714 0.000 3.154 161 C HA 0.404 4.864 4.460 0.001 0.000 0.312 161 C C 1.744 176.377 174.990 -0.596 0.000 1.349 161 C CA -0.930 57.745 59.018 -0.572 0.000 1.518 161 C CB 0.370 27.969 27.740 -0.235 0.000 1.934 161 C HN 0.923 nan 8.230 nan 0.000 0.462 162 L N 0.690 121.753 121.223 -0.267 0.000 1.978 162 L HA -0.098 4.243 4.340 0.001 0.000 0.218 162 L C 1.862 178.748 176.870 0.027 0.000 1.075 162 L CA 2.811 57.600 54.840 -0.084 0.000 0.767 162 L CB -0.152 41.899 42.059 -0.015 0.000 0.890 162 L HN 1.058 nan 8.230 nan 0.000 0.434 163 D N -3.061 117.357 120.400 0.030 0.000 4.412 163 D HA -0.073 4.567 4.640 0.001 0.000 0.131 163 D C 0.727 177.066 176.300 0.065 0.000 0.401 163 D CA 0.692 54.772 54.000 0.133 0.000 0.589 163 D CB -0.970 39.993 40.800 0.272 0.000 1.639 163 D HN 0.174 nan 8.370 nan 0.000 0.043 164 G N 1.759 110.577 108.800 0.031 0.000 2.843 164 G HA2 0.132 4.092 3.960 0.001 0.000 0.275 164 G HA3 0.132 4.092 3.960 0.001 0.000 0.275 164 G C 0.875 175.775 174.900 0.000 0.000 0.709 164 G CA -0.143 44.972 45.100 0.025 0.000 2.089 164 G HN 0.023 nan 8.290 nan 0.000 0.571 165 R N 1.596 122.092 120.500 -0.007 0.000 2.328 165 R HA 0.164 4.505 4.340 0.001 0.000 0.200 165 R C 2.162 178.423 176.300 -0.065 0.000 0.983 165 R CA 0.758 56.836 56.100 -0.036 0.000 1.062 165 R CB -0.227 30.062 30.300 -0.018 0.000 0.956 165 R HN 0.386 nan 8.270 nan 0.000 0.479 166 A N -0.533 122.228 122.820 -0.098 0.000 2.067 166 A HA 0.087 4.407 4.320 0.001 0.000 0.217 166 A C 2.150 179.618 177.584 -0.194 0.000 1.156 166 A CA 1.106 52.994 52.037 -0.248 0.000 0.683 166 A CB -0.418 18.282 19.000 -0.501 0.000 0.808 166 A HN 0.391 nan 8.150 nan 0.000 0.455 167 A N -0.314 122.493 122.820 -0.022 0.000 1.855 167 A HA -0.050 4.271 4.320 0.001 0.000 0.215 167 A C 2.426 180.074 177.584 0.106 0.000 1.191 167 A CA 1.928 54.064 52.037 0.165 0.000 0.613 167 A CB -0.975 18.162 19.000 0.229 0.000 0.829 167 A HN 0.414 nan 8.150 nan 0.000 0.442 168 S N 0.296 115.981 115.700 -0.026 0.000 2.365 168 S HA -0.169 4.301 4.470 0.001 0.000 0.225 168 S C 2.310 176.881 174.600 -0.048 0.000 1.039 168 S CA 1.750 59.909 58.200 -0.068 0.000 1.033 168 S CB -0.383 62.757 63.200 -0.100 0.000 0.887 168 S HN 0.631 nan 8.310 nan 0.000 0.447 169 S N 1.008 116.681 115.700 -0.045 0.000 2.383 169 S HA 0.070 4.540 4.470 0.001 0.000 0.227 169 S C 1.787 176.358 174.600 -0.048 0.000 1.026 169 S CA 0.748 58.922 58.200 -0.043 0.000 0.981 169 S CB -0.311 62.880 63.200 -0.015 0.000 0.818 169 S HN 0.471 nan 8.310 nan 0.000 0.472 170 I N 1.029 121.591 120.570 -0.013 0.000 2.315 170 I HA -0.135 4.035 4.170 0.001 0.000 0.248 170 I C 2.110 178.266 176.117 0.065 0.000 1.117 170 I CA 0.876 62.202 61.300 0.043 0.000 1.404 170 I CB -0.075 38.006 38.000 0.135 0.000 1.071 170 I HN 0.232 nan 8.210 nan 0.000 0.419 171 L N 0.526 121.828 121.223 0.132 0.000 2.012 171 L HA -0.186 4.155 4.340 0.001 0.000 0.210 171 L C 2.361 179.157 176.870 -0.123 0.000 1.073 171 L CA 1.921 56.812 54.840 0.086 0.000 0.748 171 L CB -0.815 41.261 42.059 0.028 0.000 0.891 171 L HN 0.077 nan 8.230 nan 0.000 0.431 172 V N -0.009 119.783 119.914 -0.204 0.000 2.295 172 V HA -0.209 3.912 4.120 0.001 0.000 0.246 172 V C 2.624 178.271 176.094 -0.746 0.000 1.049 172 V CA 1.770 63.810 62.300 -0.435 0.000 1.024 172 V CB -1.623 29.983 31.823 -0.363 0.000 0.648 172 V HN 0.628 nan 8.190 nan 0.000 0.447 173 G N -0.358 108.172 108.800 -0.450 0.000 2.440 173 G HA2 -0.234 3.726 3.960 0.001 0.000 0.218 173 G HA3 -0.234 3.726 3.960 0.001 0.000 0.218 173 G C 1.764 176.580 174.900 -0.139 0.000 1.154 173 G CA 1.084 46.005 45.100 -0.299 0.000 0.767 173 G HN 0.617 nan 8.290 nan 0.000 0.552 174 A N 0.054 122.823 122.820 -0.086 0.000 1.933 174 A HA 0.016 4.337 4.320 0.001 0.000 0.218 174 A C 2.307 179.891 177.584 0.001 0.000 1.175 174 A CA 2.167 54.208 52.037 0.007 0.000 0.628 174 A CB -0.328 18.693 19.000 0.034 0.000 0.814 174 A HN 0.387 nan 8.150 nan 0.000 0.444 175 M N -1.240 118.282 119.600 -0.129 0.000 2.175 175 M HA 0.005 4.486 4.480 0.001 0.000 0.264 175 M C 1.461 177.827 176.300 0.110 0.000 1.063 175 M CA 1.365 56.612 55.300 -0.089 0.000 1.119 175 M CB -0.638 31.841 32.600 -0.201 0.000 1.377 175 M HN 0.328 nan 8.290 nan 0.000 0.415 176 F N -0.104 119.882 119.950 0.059 0.000 2.161 176 F HA -0.163 4.364 4.527 0.001 0.000 0.300 176 F C 2.170 178.029 175.800 0.099 0.000 1.089 176 F CA 1.219 59.267 58.000 0.080 0.000 1.282 176 F CB -1.335 37.783 39.000 0.197 0.000 1.010 176 F HN 0.161 nan 8.300 nan 0.000 0.485 177 I N -1.727 119.034 120.570 0.318 0.000 2.333 177 I HA -0.256 3.915 4.170 0.001 0.000 0.246 177 I C 2.376 178.591 176.117 0.162 0.000 1.106 177 I CA 0.765 62.202 61.300 0.228 0.000 1.411 177 I CB -0.523 37.593 38.000 0.193 0.000 1.082 177 I HN -0.039 nan 8.210 nan 0.000 0.420 178 F N 1.105 121.047 119.950 -0.014 0.000 2.126 178 F HA -0.277 4.250 4.527 0.001 0.000 0.299 178 F C 2.178 177.906 175.800 -0.120 0.000 1.096 178 F CA 1.510 59.440 58.000 -0.117 0.000 1.255 178 F CB -0.115 38.732 39.000 -0.254 0.000 0.997 178 F HN 0.075 nan 8.300 nan 0.000 0.479 179 C N 1.423 120.793 119.300 0.117 0.000 2.625 179 C HA 0.183 4.644 4.460 0.001 0.000 0.285 179 C C 0.796 175.781 174.990 -0.009 0.000 1.279 179 C CA 0.003 59.028 59.018 0.011 0.000 1.698 179 C CB -2.173 25.616 27.740 0.083 0.000 1.821 179 C HN 0.642 nan 8.230 nan 0.000 0.600 180 N N -0.403 118.296 118.700 -0.001 0.000 2.782 180 N HA -0.177 4.563 4.740 0.001 0.000 0.251 180 N C 0.485 175.985 175.510 -0.017 0.000 1.101 180 N CA 0.690 53.741 53.050 0.002 0.000 0.764 180 N CB -1.138 37.342 38.487 -0.011 0.000 1.122 180 N HN 0.475 nan 8.380 nan 0.000 0.561 181 L N -0.585 120.602 121.223 -0.061 0.000 2.093 181 L HA 0.040 4.381 4.340 0.001 0.000 0.208 181 L C 0.154 176.709 176.870 -0.525 0.000 1.085 181 L CA 1.817 56.479 54.840 -0.298 0.000 0.755 181 L CB 0.033 41.855 42.059 -0.395 0.000 0.904 181 L HN 0.222 nan 8.230 nan 0.000 0.435 182 Y N -2.743 117.606 120.300 0.082 0.000 2.609 182 Y HA 0.414 4.964 4.550 0.001 0.000 0.342 182 Y C 1.064 177.003 175.900 0.065 0.000 1.058 182 Y CA -0.745 57.394 58.100 0.066 0.000 1.055 182 Y CB 1.658 40.159 38.460 0.067 0.000 1.292 182 Y HN -0.323 nan 8.280 nan 0.000 0.476 183 S N -0.699 115.144 115.700 0.238 0.000 2.559 183 S HA 0.116 4.587 4.470 0.001 0.000 0.226 183 S C 0.078 174.742 174.600 0.107 0.000 1.030 183 S CA 0.240 58.523 58.200 0.138 0.000 0.956 183 S CB 0.397 63.656 63.200 0.099 0.000 0.900 183 S HN 0.742 nan 8.310 nan 0.000 0.510 184 T N -0.285 114.330 114.554 0.102 0.000 2.907 184 T HA 0.463 4.814 4.350 0.001 0.000 0.292 184 T C -2.604 172.104 174.700 0.013 0.000 1.043 184 T CA -1.829 60.296 62.100 0.042 0.000 1.003 184 T CB 2.149 71.025 68.868 0.013 0.000 1.084 184 T HN -0.242 nan 8.240 nan 0.000 0.483 185 P HA 0.048 nan 4.420 nan 0.000 0.220 185 P C 1.783 179.029 177.300 -0.090 0.000 1.152 185 P CA 1.040 64.121 63.100 -0.032 0.000 0.812 185 P CB -0.478 31.198 31.700 -0.039 0.000 0.792 186 G N 1.597 110.337 108.800 -0.099 0.000 2.491 186 G HA2 -0.203 3.758 3.960 0.001 0.000 0.218 186 G HA3 -0.203 3.758 3.960 0.001 0.000 0.218 186 G C -0.714 174.060 174.900 -0.210 0.000 1.180 186 G CA 1.183 46.206 45.100 -0.129 0.000 0.774 186 G HN 0.277 nan 8.290 nan 0.000 0.562 187 P HA -0.001 nan 4.420 nan 0.000 0.216 187 P C 2.206 179.037 177.300 -0.781 0.000 1.153 187 P CA 1.915 64.671 63.100 -0.573 0.000 0.848 187 P CB -0.183 31.068 31.700 -0.748 0.000 0.787 188 A N -0.425 122.052 122.820 -0.572 0.000 1.883 188 A HA -0.179 4.141 4.320 0.001 0.000 0.217 188 A C 2.357 179.941 177.584 -0.001 0.000 1.186 188 A CA 2.043 54.038 52.037 -0.069 0.000 0.624 188 A CB -1.776 17.359 19.000 0.225 0.000 0.822 188 A HN 0.048 nan 8.150 nan 0.000 0.444 189 V N -0.108 119.709 119.914 -0.161 0.000 2.427 189 V HA -0.241 3.880 4.120 0.001 0.000 0.248 189 V C 2.634 178.480 176.094 -0.412 0.000 1.051 189 V CA 2.123 64.214 62.300 -0.349 0.000 1.048 189 V CB -0.812 30.752 31.823 -0.431 0.000 0.666 189 V HN 0.508 nan 8.190 nan 0.000 0.456 190 R N -0.612 119.744 120.500 -0.241 0.000 2.075 190 R HA -0.127 4.214 4.340 0.001 0.000 0.232 190 R C 2.255 178.553 176.300 -0.003 0.000 1.126 190 R CA 1.447 57.483 56.100 -0.105 0.000 0.963 190 R CB -0.522 29.723 30.300 -0.092 0.000 0.858 190 R HN 0.379 nan 8.270 nan 0.000 0.435 191 L N 1.191 122.409 121.223 -0.007 0.000 2.046 191 L HA -0.140 4.200 4.340 0.001 0.000 0.208 191 L C 2.092 179.099 176.870 0.229 0.000 1.077 191 L CA 1.434 56.337 54.840 0.105 0.000 0.747 191 L CB -0.601 41.506 42.059 0.080 0.000 0.896 191 L HN 0.115 nan 8.230 nan 0.000 0.432 192 L N -1.286 120.108 121.223 0.285 0.000 1.989 192 L HA -0.246 4.094 4.340 0.001 0.000 0.211 192 L C 2.361 179.398 176.870 0.278 0.000 1.071 192 L CA 1.925 56.935 54.840 0.284 0.000 0.749 192 L CB -1.104 41.032 42.059 0.128 0.000 0.890 192 L HN 0.281 nan 8.230 nan 0.000 0.431 193 Y N 0.234 120.594 120.300 0.100 0.000 2.207 193 Y HA -0.114 4.436 4.550 0.001 0.000 0.287 193 Y C 2.653 178.592 175.900 0.066 0.000 1.156 193 Y CA 0.723 58.861 58.100 0.063 0.000 1.182 193 Y CB -1.484 37.000 38.460 0.041 0.000 0.979 193 Y HN 0.369 nan 8.280 nan 0.000 0.521 194 A N -0.406 122.559 122.820 0.241 0.000 2.014 194 A HA -0.091 4.229 4.320 0.001 0.000 0.218 194 A C 2.227 179.901 177.584 0.151 0.000 1.163 194 A CA 1.129 53.263 52.037 0.161 0.000 0.652 194 A CB -0.177 18.901 19.000 0.129 0.000 0.808 194 A HN 0.132 nan 8.150 nan 0.000 0.449 195 K N -0.675 119.835 120.400 0.184 0.000 2.242 195 K HA 0.128 4.449 4.320 0.001 0.000 0.200 195 K C 0.447 177.135 176.600 0.147 0.000 1.050 195 K CA 0.471 56.864 56.287 0.176 0.000 0.981 195 K CB 0.223 32.861 32.500 0.230 0.000 0.795 195 K HN 0.256 nan 8.250 nan 0.000 0.477 196 R N 1.495 122.088 120.500 0.155 0.000 2.748 196 R HA 0.272 4.612 4.340 0.001 0.000 0.283 196 R C -2.605 173.748 176.300 0.089 0.000 1.507 196 R CA -1.607 54.559 56.100 0.110 0.000 1.666 196 R CB 1.066 31.428 30.300 0.103 0.000 1.237 196 R HN -0.020 nan 8.270 nan 0.000 0.633 197 P HA 0.041 nan 4.420 nan 0.000 0.267 197 P C 0.931 178.211 177.300 -0.034 0.000 1.200 197 P CA 0.834 63.936 63.100 0.003 0.000 0.772 197 P CB 0.799 32.507 31.700 0.013 0.000 0.855 198 G N 1.374 110.116 108.800 -0.096 0.000 2.258 198 G HA2 -0.238 3.723 3.960 0.001 0.000 0.233 198 G HA3 -0.238 3.723 3.960 0.001 0.000 0.233 198 G C -0.025 174.820 174.900 -0.092 0.000 1.006 198 G CA -0.230 44.821 45.100 -0.082 0.000 0.620 198 G HN 0.471 nan 8.290 nan 0.000 0.511 199 I N 2.724 123.241 120.570 -0.087 0.000 2.306 199 I HA 0.582 4.753 4.170 0.001 0.000 0.288 199 I C 1.046 177.110 176.117 -0.087 0.000 1.036 199 I CA 0.048 61.314 61.300 -0.058 0.000 1.221 199 I CB 1.381 39.374 38.000 -0.010 0.000 1.385 199 I HN 0.247 nan 8.210 nan 0.000 0.472 200 G N 6.568 115.309 108.800 -0.099 0.000 2.420 200 G HA2 0.574 4.535 3.960 0.001 0.000 0.284 200 G HA3 0.574 4.535 3.960 0.001 0.000 0.284 200 G C -0.352 174.596 174.900 0.081 0.000 1.177 200 G CA -0.640 44.426 45.100 -0.057 0.000 0.841 200 G HN 0.435 nan 8.290 nan 0.000 0.527 201 L N 1.995 123.357 121.223 0.231 0.000 2.305 201 L HA 0.248 4.589 4.340 0.001 0.000 0.281 201 L C 1.333 178.300 176.870 0.163 0.000 1.085 201 L CA -0.620 54.292 54.840 0.120 0.000 0.813 201 L CB 1.284 43.422 42.059 0.131 0.000 1.157 201 L HN 0.722 nan 8.230 nan 0.000 0.436 202 S N 3.184 119.028 115.700 0.240 0.000 2.580 202 S HA 0.152 4.622 4.470 0.001 0.000 0.266 202 S C -1.852 172.845 174.600 0.162 0.000 1.354 202 S CA -0.954 57.378 58.200 0.219 0.000 1.008 202 S CB 0.694 64.057 63.200 0.271 0.000 0.898 202 S HN 0.429 nan 8.310 nan 0.000 0.555 203 P HA -0.019 nan 4.420 nan 0.000 0.216 203 P C 1.510 178.832 177.300 0.037 0.000 1.150 203 P CA 1.237 64.376 63.100 0.065 0.000 0.837 203 P CB -0.138 31.601 31.700 0.065 0.000 0.786 204 S N -1.448 114.246 115.700 -0.009 0.000 2.382 204 S HA -0.194 4.277 4.470 0.001 0.000 0.228 204 S C 1.663 176.178 174.600 -0.141 0.000 1.027 204 S CA 1.356 59.504 58.200 -0.088 0.000 0.991 204 S CB -1.082 61.987 63.200 -0.219 0.000 0.823 204 S HN 0.379 nan 8.310 nan 0.000 0.469 205 H N 0.891 119.932 119.070 -0.049 0.000 2.357 205 H HA 0.111 4.668 4.556 0.001 0.000 0.301 205 H C 2.476 177.789 175.328 -0.025 0.000 1.082 205 H CA 1.292 57.308 56.048 -0.053 0.000 1.342 205 H CB 0.006 29.749 29.762 -0.032 0.000 1.389 205 H HN 0.187 nan 8.280 nan 0.000 0.511 206 R N 0.300 120.856 120.500 0.094 0.000 2.081 206 R HA -0.120 4.221 4.340 0.001 0.000 0.235 206 R C 2.404 178.659 176.300 -0.075 0.000 1.131 206 R CA 1.260 57.366 56.100 0.011 0.000 0.960 206 R CB -0.149 30.159 30.300 0.013 0.000 0.856 206 R HN 0.251 nan 8.270 nan 0.000 0.436 207 R N -0.148 120.285 120.500 -0.112 0.000 2.091 207 R HA -0.208 4.132 4.340 0.001 0.000 0.238 207 R C 1.789 177.683 176.300 -0.676 0.000 1.136 207 R CA 1.707 57.610 56.100 -0.327 0.000 0.959 207 R CB -0.268 29.887 30.300 -0.241 0.000 0.856 207 R HN 0.220 nan 8.270 nan 0.000 0.437 208 Y N 0.566 120.514 120.300 -0.587 0.000 2.293 208 Y HA -0.116 4.434 4.550 0.001 0.000 0.291 208 Y C 2.039 177.784 175.900 -0.258 0.000 1.137 208 Y CA 1.171 58.973 58.100 -0.497 0.000 1.202 208 Y CB -0.083 38.232 38.460 -0.242 0.000 0.990 208 Y HN 0.067 nan 8.280 nan 0.000 0.537 209 L N -1.465 119.734 121.223 -0.040 0.000 2.141 209 L HA -0.148 4.193 4.340 0.001 0.000 0.209 209 L C 2.611 179.449 176.870 -0.055 0.000 1.094 209 L CA 1.153 55.985 54.840 -0.013 0.000 0.763 209 L CB -1.042 41.018 42.059 0.002 0.000 0.908 209 L HN 0.291 nan 8.230 nan 0.000 0.437 210 G N -0.748 107.966 108.800 -0.144 0.000 2.418 210 G HA2 -0.290 3.671 3.960 0.001 0.000 0.217 210 G HA3 -0.290 3.671 3.960 0.001 0.000 0.217 210 G C 1.309 176.169 174.900 -0.068 0.000 1.158 210 G CA 0.488 45.515 45.100 -0.122 0.000 0.771 210 G HN 0.204 nan 8.290 nan 0.000 0.545 211 Y N 0.429 120.521 120.300 -0.346 0.000 2.165 211 Y HA -0.042 4.509 4.550 0.001 0.000 0.286 211 Y C 3.055 178.801 175.900 -0.256 0.000 1.155 211 Y CA 0.376 58.117 58.100 -0.599 0.000 1.164 211 Y CB -0.681 37.042 38.460 -1.227 0.000 0.978 211 Y HN 0.086 nan 8.280 nan 0.000 0.513 212 M N -1.306 118.306 119.600 0.019 0.000 2.117 212 M HA -0.235 4.246 4.480 0.001 0.000 0.262 212 M C 2.346 178.717 176.300 0.118 0.000 1.065 212 M CA 1.201 56.565 55.300 0.106 0.000 1.114 212 M CB -1.526 31.156 32.600 0.137 0.000 1.361 212 M HN 0.320 nan 8.290 nan 0.000 0.408 213 C N 0.722 120.073 119.300 0.085 0.000 2.429 213 C HA -0.157 4.304 4.460 0.001 0.000 0.277 213 C C 2.333 177.376 174.990 0.089 0.000 1.262 213 C CA 0.708 59.778 59.018 0.086 0.000 1.733 213 C CB -1.080 26.697 27.740 0.061 0.000 2.010 213 C HN 0.531 nan 8.230 nan 0.000 0.483 214 D N 1.009 121.468 120.400 0.099 0.000 2.104 214 D HA -0.101 4.540 4.640 0.001 0.000 0.194 214 D C 2.055 178.440 176.300 0.141 0.000 0.994 214 D CA 1.135 55.208 54.000 0.121 0.000 0.830 214 D CB -0.504 40.389 40.800 0.154 0.000 0.959 214 D HN 0.451 nan 8.370 nan 0.000 0.452 215 L N 0.011 121.311 121.223 0.129 0.000 2.131 215 L HA -0.092 4.249 4.340 0.001 0.000 0.210 215 L C 2.021 178.954 176.870 0.105 0.000 1.092 215 L CA 0.704 55.570 54.840 0.044 0.000 0.759 215 L CB -0.122 41.902 42.059 -0.058 0.000 0.903 215 L HN 0.010 nan 8.230 nan 0.000 0.435 216 L N -0.914 120.388 121.223 0.132 0.000 2.667 216 L HA 0.296 4.637 4.340 0.001 0.000 0.232 216 L C 1.132 178.048 176.870 0.078 0.000 1.138 216 L CA -0.636 54.279 54.840 0.125 0.000 0.921 216 L CB -0.137 41.996 42.059 0.123 0.000 1.180 216 L HN 0.051 nan 8.230 nan 0.000 0.487 217 A N 0.087 122.951 122.820 0.074 0.000 2.429 217 A HA 0.006 4.326 4.320 0.001 0.000 0.242 217 A C 0.957 178.566 177.584 0.041 0.000 1.088 217 A CA -0.121 51.950 52.037 0.057 0.000 0.784 217 A CB 0.243 19.277 19.000 0.057 0.000 1.038 217 A HN 0.189 nan 8.150 nan 0.000 0.501 218 D N 0.069 120.489 120.400 0.033 0.000 2.133 218 D HA -0.074 4.566 4.640 0.001 0.000 0.195 218 D C 0.201 176.513 176.300 0.018 0.000 0.997 218 D CA 1.457 55.470 54.000 0.022 0.000 0.840 218 D CB 0.098 40.910 40.800 0.020 0.000 0.947 218 D HN 0.278 nan 8.370 nan 0.000 0.452 219 K N 1.556 121.970 120.400 0.023 0.000 2.347 219 K HA 0.285 4.606 4.320 0.001 0.000 0.262 219 K C -2.463 174.156 176.600 0.031 0.000 1.052 219 K CA -1.808 54.491 56.287 0.020 0.000 0.946 219 K CB 1.654 34.165 32.500 0.018 0.000 1.220 219 K HN 0.057 nan 8.250 nan 0.000 0.450 220 P HA 0.054 nan 4.420 nan 0.000 0.276 220 P C -0.546 176.766 177.300 0.020 0.000 1.230 220 P CA -0.414 62.706 63.100 0.033 0.000 0.776 220 P CB 0.338 32.051 31.700 0.022 0.000 0.888 221 Y N 3.857 124.097 120.300 -0.099 0.000 2.511 221 Y HA 0.130 4.681 4.550 0.001 0.000 0.332 221 Y C 0.487 176.229 175.900 -0.263 0.000 1.177 221 Y CA -0.002 57.992 58.100 -0.177 0.000 1.422 221 Y CB 0.580 38.919 38.460 -0.200 0.000 1.271 221 Y HN 0.201 nan 8.280 nan 0.000 0.550 222 R N 7.532 127.456 120.500 -0.961 0.000 2.239 222 R HA 0.310 4.651 4.340 0.001 0.000 0.332 222 R C -2.771 172.726 176.300 -1.338 0.000 0.988 222 R CA -2.245 53.349 56.100 -0.843 0.000 0.859 222 R CB 0.422 30.443 30.300 -0.464 0.000 1.148 222 R HN 0.556 nan 8.270 nan 0.000 0.482 223 P HA -0.020 nan 4.420 nan 0.000 0.264 223 P C -0.224 176.499 177.300 -0.962 0.000 1.193 223 P CA 0.114 62.523 63.100 -1.152 0.000 0.763 223 P CB 0.315 31.422 31.700 -0.987 0.000 0.810 224 H N 0.802 119.486 119.070 -0.644 0.000 2.581 224 H HA 0.339 4.896 4.556 0.001 0.000 0.369 224 H C -0.307 174.672 175.328 -0.582 0.000 1.351 224 H CA -0.338 55.377 56.048 -0.555 0.000 1.434 224 H CB 0.086 29.710 29.762 -0.231 0.000 1.558 224 H HN 0.271 nan 8.280 nan 0.000 0.608 225 F N -1.201 118.909 119.950 0.266 0.000 2.698 225 F HA 0.288 4.815 4.527 0.001 0.000 0.304 225 F C 0.002 175.944 175.800 0.237 0.000 1.108 225 F CA -0.666 57.451 58.000 0.196 0.000 1.263 225 F CB 0.225 39.292 39.000 0.111 0.000 1.013 225 F HN 0.221 nan 8.300 nan 0.000 0.532 226 K N 2.123 122.812 120.400 0.482 0.000 2.368 226 K HA 0.254 4.575 4.320 0.001 0.000 0.282 226 K C -2.582 174.171 176.600 0.255 0.000 1.035 226 K CA -1.872 54.567 56.287 0.253 0.000 0.973 226 K CB 0.127 32.636 32.500 0.015 0.000 0.957 226 K HN -0.010 nan 8.250 nan 0.000 0.474 227 P HA 0.153 nan 4.420 nan 0.000 0.274 227 P C -0.616 176.760 177.300 0.128 0.000 1.231 227 P CA -0.563 62.622 63.100 0.142 0.000 0.790 227 P CB 0.526 32.288 31.700 0.102 0.000 0.951 228 L N 2.163 123.469 121.223 0.138 0.000 2.305 228 L HA 0.433 4.774 4.340 0.001 0.000 0.284 228 L C -0.464 176.468 176.870 0.102 0.000 1.013 228 L CA 0.054 54.975 54.840 0.135 0.000 0.819 228 L CB 1.175 43.358 42.059 0.207 0.000 1.227 228 L HN 0.220 nan 8.230 nan 0.000 0.417 229 T N 6.624 121.219 114.554 0.068 0.000 2.743 229 T HA 0.463 4.813 4.350 0.001 0.000 0.293 229 T C 0.137 174.871 174.700 0.057 0.000 0.945 229 T CA 0.050 62.178 62.100 0.046 0.000 1.030 229 T CB 0.086 68.966 68.868 0.021 0.000 0.912 229 T HN 0.384 nan 8.240 nan 0.000 0.483 230 I N 4.344 124.950 120.570 0.061 0.000 2.291 230 I HA 0.236 4.407 4.170 0.001 0.000 0.290 230 I C 1.297 177.432 176.117 0.029 0.000 1.050 230 I CA -0.474 60.869 61.300 0.071 0.000 1.245 230 I CB 1.073 39.140 38.000 0.113 0.000 1.405 230 I HN 0.588 nan 8.210 nan 0.000 0.478 231 K N 3.472 123.893 120.400 0.034 0.000 2.116 231 K HA 0.032 4.353 4.320 0.001 0.000 0.203 231 K C 0.509 177.112 176.600 0.005 0.000 1.052 231 K CA 0.694 56.993 56.287 0.021 0.000 0.952 231 K CB 0.126 32.654 32.500 0.047 0.000 0.729 231 K HN 0.778 nan 8.250 nan 0.000 0.446 232 S N -0.784 114.933 115.700 0.028 0.000 2.615 232 S HA 0.434 4.904 4.470 0.001 0.000 0.268 232 S C -1.499 173.126 174.600 0.043 0.000 1.146 232 S CA -1.179 57.007 58.200 -0.023 0.000 0.818 232 S CB 1.117 64.288 63.200 -0.049 0.000 1.111 232 S HN 0.137 nan 8.310 nan 0.000 0.465 233 I N 0.826 121.402 120.570 0.010 0.000 2.608 233 I HA 0.721 4.891 4.170 0.001 0.000 0.295 233 I C -1.414 174.768 176.117 0.109 0.000 1.049 233 I CA -0.237 61.110 61.300 0.078 0.000 1.063 233 I CB 2.193 40.249 38.000 0.094 0.000 1.248 233 I HN 0.861 nan 8.210 nan 0.000 0.424 234 T N 6.262 120.892 114.554 0.128 0.000 2.841 234 T HA 0.503 4.853 4.350 0.001 0.000 0.285 234 T C -0.913 173.789 174.700 0.004 0.000 0.991 234 T CA -0.400 61.784 62.100 0.139 0.000 0.966 234 T CB 1.713 70.686 68.868 0.175 0.000 0.962 234 T HN 0.269 nan 8.240 nan 0.000 0.438 235 V N 3.566 123.464 119.914 -0.026 0.000 2.495 235 V HA 0.865 4.986 4.120 0.001 0.000 0.298 235 V C -0.210 175.808 176.094 -0.127 0.000 1.031 235 V CA -0.679 61.534 62.300 -0.145 0.000 0.871 235 V CB 1.586 33.392 31.823 -0.028 0.000 0.988 235 V HN 1.095 nan 8.190 nan 0.000 0.432 236 S N 4.635 120.197 115.700 -0.230 0.000 2.547 236 S HA 0.744 5.214 4.470 0.001 0.000 0.270 236 S C -3.257 171.302 174.600 -0.068 0.000 1.150 236 S CA -1.382 56.770 58.200 -0.081 0.000 0.850 236 S CB 2.503 65.677 63.200 -0.044 0.000 1.118 236 S HN 0.388 nan 8.310 nan 0.000 0.461 237 P HA 0.268 nan 4.420 nan 0.000 0.282 237 P C -0.567 176.827 177.300 0.157 0.000 1.286 237 P CA -0.633 62.539 63.100 0.120 0.000 0.777 237 P CB 0.289 32.073 31.700 0.140 0.000 1.184 238 V N 2.538 122.522 119.914 0.117 0.000 2.521 238 V HA 0.152 4.273 4.120 0.001 0.000 0.286 238 V C -1.616 174.416 176.094 -0.105 0.000 1.034 238 V CA -0.768 61.584 62.300 0.087 0.000 1.045 238 V CB 0.101 32.019 31.823 0.159 0.000 0.974 238 V HN 0.613 nan 8.190 nan 0.000 0.480 239 P HA 0.430 nan 4.420 nan 0.000 0.281 239 P C -1.148 175.942 177.300 -0.349 0.000 1.281 239 P CA -0.651 62.097 63.100 -0.586 0.000 0.811 239 P CB 0.828 32.275 31.700 -0.423 0.000 1.154 240 F N -0.096 119.839 119.950 -0.024 0.000 2.310 240 F HA 0.388 4.916 4.527 0.001 0.000 0.365 240 F C 0.522 176.157 175.800 -0.276 0.000 1.080 240 F CA -0.363 57.570 58.000 -0.111 0.000 1.187 240 F CB -0.321 38.574 39.000 -0.174 0.000 1.465 240 F HN 0.082 nan 8.300 nan 0.000 0.496 241 F N -0.070 119.749 119.950 -0.219 0.000 2.752 241 F HA 0.138 4.666 4.527 0.001 0.000 0.310 241 F C 1.090 176.551 175.800 -0.565 0.000 1.097 241 F CA -0.562 57.180 58.000 -0.429 0.000 1.238 241 F CB -0.081 38.589 39.000 -0.550 0.000 1.061 241 F HN 0.209 nan 8.300 nan 0.000 0.591 242 N N 0.656 119.211 118.700 -0.242 0.000 2.294 242 N HA 0.032 4.772 4.740 0.001 0.000 0.248 242 N C 0.797 176.304 175.510 -0.004 0.000 1.300 242 N CA -0.136 52.877 53.050 -0.061 0.000 0.925 242 N CB 0.397 38.947 38.487 0.105 0.000 1.188 242 N HN -0.043 nan 8.380 nan 0.000 0.512 243 K N -1.076 119.359 120.400 0.058 0.000 2.097 243 K HA -0.140 4.181 4.320 0.001 0.000 0.206 243 K C 1.630 178.232 176.600 0.004 0.000 1.049 243 K CA 1.452 57.758 56.287 0.033 0.000 0.933 243 K CB -0.114 32.419 32.500 0.055 0.000 0.717 243 K HN 0.671 nan 8.250 nan 0.000 0.442 244 Q N 0.519 120.326 119.800 0.012 0.000 2.444 244 Q HA -0.000 4.341 4.340 0.001 0.000 0.206 244 Q C -0.247 175.729 176.000 -0.040 0.000 0.948 244 Q CA 0.393 56.190 55.803 -0.009 0.000 0.946 244 Q CB 0.320 29.062 28.738 0.006 0.000 1.027 244 Q HN 0.067 nan 8.270 nan 0.000 0.513 245 R N 1.635 122.114 120.500 -0.036 0.000 3.422 245 R HA -0.155 4.186 4.340 0.001 0.000 0.267 245 R C -0.330 175.914 176.300 -0.093 0.000 1.074 245 R CA 1.135 57.201 56.100 -0.057 0.000 0.718 245 R CB -2.728 27.499 30.300 -0.122 0.000 1.157 245 R HN 0.768 nan 8.270 nan 0.000 0.440 246 N N -1.583 117.132 118.700 0.026 0.000 2.232 246 N HA 0.255 4.996 4.740 0.001 0.000 0.240 246 N C 0.477 176.126 175.510 0.233 0.000 1.307 246 N CA 0.445 53.526 53.050 0.052 0.000 0.859 246 N CB 1.204 39.684 38.487 -0.013 0.000 1.260 246 N HN 0.449 nan 8.380 nan 0.000 0.501 247 G N -0.583 108.384 108.800 0.279 0.000 2.323 247 G HA2 0.451 4.412 3.960 0.001 0.000 0.291 247 G HA3 0.451 4.412 3.960 0.001 0.000 0.291 247 G C -1.696 173.323 174.900 0.197 0.000 1.278 247 G CA -0.216 45.038 45.100 0.256 0.000 0.860 247 G HN 0.867 nan 8.290 nan 0.000 0.504 248 C N -1.596 117.844 119.300 0.234 0.000 3.320 248 C HA 0.915 5.375 4.460 0.001 0.000 0.335 248 C C -0.579 174.651 174.990 0.400 0.000 1.430 248 C CA -1.013 58.173 59.018 0.281 0.000 1.271 248 C CB 1.564 29.401 27.740 0.162 0.000 1.609 248 C HN 1.160 nan 8.230 nan 0.000 0.457 249 R N 1.768 122.578 120.500 0.516 0.000 2.494 249 R HA 0.529 4.870 4.340 0.001 0.000 0.284 249 R C -2.900 173.487 176.300 0.146 0.000 1.525 249 R CA -0.894 55.341 56.100 0.225 0.000 1.460 249 R CB 1.448 31.750 30.300 0.004 0.000 1.134 249 R HN 0.768 nan 8.270 nan 0.000 0.592 250 P HA 0.241 nan 4.420 nan 0.000 0.290 250 P C -1.697 175.664 177.300 0.102 0.000 1.275 250 P CA -0.372 62.749 63.100 0.034 0.000 0.841 250 P CB 1.081 32.731 31.700 -0.083 0.000 1.042 251 Y N -0.308 119.978 120.300 -0.024 0.000 2.581 251 Y HA 0.687 5.238 4.550 0.001 0.000 0.345 251 Y C -1.326 174.565 175.900 -0.016 0.000 1.036 251 Y CA -1.370 56.716 58.100 -0.023 0.000 1.042 251 Y CB 0.849 39.287 38.460 -0.036 0.000 1.289 251 Y HN 0.578 nan 8.280 nan 0.000 0.471 252 C N 2.862 122.219 119.300 0.096 0.000 2.455 252 C HA 0.654 5.115 4.460 0.001 0.000 0.320 252 C C -1.281 173.789 174.990 0.134 0.000 1.226 252 C CA -0.248 58.774 59.018 0.007 0.000 1.569 252 C CB 0.582 28.330 27.740 0.014 0.000 2.200 252 C HN 0.892 nan 8.230 nan 0.000 0.491 253 D N 3.116 123.585 120.400 0.115 0.000 2.248 253 D HA 0.596 5.237 4.640 0.001 0.000 0.246 253 D C -0.832 175.527 176.300 0.098 0.000 1.027 253 D CA -0.054 54.025 54.000 0.132 0.000 0.853 253 D CB 2.215 43.121 40.800 0.176 0.000 1.243 253 D HN 0.427 nan 8.370 nan 0.000 0.462 254 V N 2.666 122.651 119.914 0.119 0.000 2.487 254 V HA 0.457 4.578 4.120 0.001 0.000 0.298 254 V C -0.512 175.621 176.094 0.065 0.000 1.028 254 V CA -0.673 61.684 62.300 0.096 0.000 0.860 254 V CB 1.430 33.341 31.823 0.146 0.000 0.991 254 V HN 0.305 nan 8.190 nan 0.000 0.427 255 L N 5.532 126.764 121.223 0.015 0.000 2.323 255 L HA 0.666 5.007 4.340 0.001 0.000 0.265 255 L C -0.501 176.349 176.870 -0.034 0.000 1.012 255 L CA -0.382 54.458 54.840 -0.001 0.000 0.820 255 L CB 1.955 44.009 42.059 -0.008 0.000 1.334 255 L HN 0.413 nan 8.230 nan 0.000 0.427 256 I N 1.098 121.653 120.570 -0.025 0.000 2.389 256 I HA 0.585 4.756 4.170 0.001 0.000 0.288 256 I C 0.939 177.037 176.117 -0.032 0.000 0.999 256 I CA -0.085 61.191 61.300 -0.040 0.000 1.129 256 I CB 1.239 39.224 38.000 -0.024 0.000 1.288 256 I HN 0.823 nan 8.210 nan 0.000 0.444 257 G N 5.629 114.405 108.800 -0.039 0.000 2.602 257 G HA2 -0.315 3.646 3.960 0.001 0.000 0.310 257 G HA3 -0.315 3.646 3.960 0.001 0.000 0.310 257 G C 0.509 175.385 174.900 -0.041 0.000 1.183 257 G CA 0.529 45.608 45.100 -0.035 0.000 0.979 257 G HN 0.674 nan 8.290 nan 0.000 0.545 258 E N 0.496 120.681 120.200 -0.026 0.000 2.538 258 E HA 0.259 4.609 4.350 0.001 0.000 0.207 258 E C -0.023 176.573 176.600 -0.008 0.000 1.002 258 E CA 0.335 56.725 56.400 -0.017 0.000 0.952 258 E CB 0.682 30.378 29.700 -0.007 0.000 1.031 258 E HN 0.328 nan 8.360 nan 0.000 0.476 259 T N 1.997 116.546 114.554 -0.007 0.000 2.723 259 T HA 0.112 4.463 4.350 0.001 0.000 0.297 259 T C -0.069 174.635 174.700 0.007 0.000 0.925 259 T CA -0.324 61.776 62.100 -0.000 0.000 1.030 259 T CB 0.971 69.839 68.868 0.001 0.000 0.905 259 T HN -0.018 nan 8.240 nan 0.000 0.502 260 K N 3.649 124.055 120.400 0.011 0.000 2.412 260 K HA 0.180 4.501 4.320 0.001 0.000 0.284 260 K C 1.054 177.676 176.600 0.037 0.000 1.046 260 K CA -0.156 56.145 56.287 0.023 0.000 0.999 260 K CB 0.177 32.685 32.500 0.013 0.000 0.941 260 K HN 0.722 nan 8.250 nan 0.000 0.474 261 I N 1.585 122.194 120.570 0.065 0.000 4.187 261 I HA 0.275 4.445 4.170 0.001 0.000 0.326 261 I C -0.563 175.667 176.117 0.188 0.000 1.302 261 I CA -0.430 60.926 61.300 0.094 0.000 1.196 261 I CB 0.357 38.402 38.000 0.075 0.000 1.095 261 I HN 0.448 nan 8.210 nan 0.000 0.411 262 Y N 0.541 120.849 120.300 0.014 0.000 2.521 262 Y HA 0.616 5.166 4.550 0.001 0.000 0.332 262 Y C -1.113 174.806 175.900 0.032 0.000 1.121 262 Y CA -0.915 57.196 58.100 0.018 0.000 1.037 262 Y CB 1.954 40.426 38.460 0.020 0.000 1.330 262 Y HN -0.016 nan 8.280 nan 0.000 0.452 263 T N 1.767 115.926 114.554 -0.658 0.000 2.916 263 T HA 0.368 4.719 4.350 0.001 0.000 0.305 263 T C 0.302 174.598 174.700 -0.673 0.000 1.119 263 T CA 0.148 61.985 62.100 -0.439 0.000 1.008 263 T CB 1.210 69.954 68.868 -0.207 0.000 1.129 263 T HN 0.805 nan 8.240 nan 0.000 0.480 264 T N 0.180 114.565 114.554 -0.282 0.000 3.086 264 T HA 0.160 4.510 4.350 0.001 0.000 0.250 264 T C 1.195 175.827 174.700 -0.113 0.000 1.074 264 T CA -0.164 61.834 62.100 -0.170 0.000 0.988 264 T CB -0.742 68.135 68.868 0.015 0.000 0.988 264 T HN 0.611 nan 8.240 nan 0.000 0.530 265 C N 2.751 121.949 119.300 -0.170 0.000 2.634 265 C HA 0.693 5.154 4.460 0.001 0.000 0.418 265 C C 0.983 175.814 174.990 -0.266 0.000 1.373 265 C CA 0.005 58.807 59.018 -0.360 0.000 1.756 265 C CB -1.473 25.727 27.740 -0.901 0.000 2.589 265 C HN 0.795 nan 8.230 nan 0.000 0.602 266 A N 4.228 126.927 122.820 -0.202 0.000 2.548 266 A HA 0.610 4.931 4.320 0.001 0.000 0.282 266 A C -0.659 176.860 177.584 -0.108 0.000 1.288 266 A CA -0.558 51.397 52.037 -0.137 0.000 0.748 266 A CB 0.076 19.024 19.000 -0.088 0.000 1.339 266 A HN 0.814 nan 8.150 nan 0.000 0.475 267 D N -0.796 119.568 120.400 -0.060 0.000 2.525 267 D HA 0.065 4.706 4.640 0.001 0.000 0.235 267 D C 0.867 177.180 176.300 0.021 0.000 1.137 267 D CA 0.506 54.501 54.000 -0.009 0.000 0.868 267 D CB 0.081 40.883 40.800 0.003 0.000 1.180 267 D HN 0.389 nan 8.370 nan 0.000 0.465 268 F N 2.881 122.787 119.950 -0.073 0.000 2.087 268 F HA -0.250 4.278 4.527 0.001 0.000 0.299 268 F C 1.981 177.762 175.800 -0.031 0.000 1.100 268 F CA 1.614 59.580 58.000 -0.056 0.000 1.226 268 F CB 0.146 39.115 39.000 -0.051 0.000 0.983 268 F HN 0.483 nan 8.300 nan 0.000 0.479 269 E N 0.109 120.376 120.200 0.111 0.000 2.274 269 E HA -0.117 4.234 4.350 0.001 0.000 0.194 269 E C 2.251 178.816 176.600 -0.059 0.000 0.996 269 E CA 0.689 57.107 56.400 0.030 0.000 0.840 269 E CB -0.296 29.464 29.700 0.099 0.000 0.772 269 E HN 0.558 nan 8.360 nan 0.000 0.491 270 R N -0.189 120.276 120.500 -0.057 0.000 2.193 270 R HA 0.090 4.430 4.340 0.001 0.000 0.213 270 R C 0.651 176.899 176.300 -0.087 0.000 1.055 270 R CA 0.204 56.269 56.100 -0.058 0.000 0.995 270 R CB 0.043 30.319 30.300 -0.040 0.000 0.893 270 R HN 0.075 nan 8.270 nan 0.000 0.459 271 M N 2.268 121.780 119.600 -0.146 0.000 2.268 271 M HA 0.045 4.525 4.480 0.001 0.000 0.349 271 M C 0.238 176.463 176.300 -0.124 0.000 1.485 271 M CA 0.146 55.366 55.300 -0.134 0.000 1.094 271 M CB 0.389 32.866 32.600 -0.204 0.000 1.843 271 M HN -0.115 nan 8.290 nan 0.000 0.460 272 K N 3.185 123.554 120.400 -0.052 0.000 2.448 272 K HA 0.059 4.380 4.320 0.001 0.000 0.278 272 K C -0.448 176.108 176.600 -0.073 0.000 1.009 272 K CA 0.221 56.444 56.287 -0.105 0.000 0.995 272 K CB 0.667 33.073 32.500 -0.158 0.000 0.917 272 K HN 0.573 nan 8.250 nan 0.000 0.481 273 E N 2.915 123.035 120.200 -0.134 0.000 2.216 273 E HA 0.177 4.528 4.350 0.001 0.000 0.279 273 E C -1.248 175.286 176.600 -0.110 0.000 0.997 273 E CA -0.587 55.805 56.400 -0.014 0.000 0.817 273 E CB 1.011 30.711 29.700 -0.001 0.000 1.096 273 E HN 0.410 nan 8.360 nan 0.000 0.393 274 Y N 1.379 121.726 120.300 0.077 0.000 2.409 274 Y HA 0.449 5.000 4.550 0.001 0.000 0.339 274 Y C 0.508 176.469 175.900 0.103 0.000 1.033 274 Y CA -1.057 57.095 58.100 0.087 0.000 1.094 274 Y CB 1.304 39.820 38.460 0.094 0.000 1.210 274 Y HN 0.255 nan 8.280 nan 0.000 0.456 275 R N 0.594 121.228 120.500 0.225 0.000 2.939 275 R HA 0.391 4.732 4.340 0.001 0.000 0.254 275 R C 0.862 177.284 176.300 0.203 0.000 1.123 275 R CA -0.934 55.279 56.100 0.188 0.000 1.020 275 R CB 0.857 31.227 30.300 0.117 0.000 1.206 275 R HN 0.587 nan 8.270 nan 0.000 0.491 276 V N 1.224 121.254 119.914 0.193 0.000 2.317 276 V HA -0.294 3.827 4.120 0.001 0.000 0.251 276 V C 2.379 178.563 176.094 0.151 0.000 1.065 276 V CA 2.270 64.687 62.300 0.196 0.000 1.049 276 V CB -0.438 31.488 31.823 0.171 0.000 0.651 276 V HN 0.672 nan 8.190 nan 0.000 0.450 277 Q N -0.723 119.148 119.800 0.119 0.000 2.297 277 Q HA -0.194 4.146 4.340 0.001 0.000 0.204 277 Q C 1.821 177.882 176.000 0.103 0.000 0.962 277 Q CA 1.155 57.015 55.803 0.094 0.000 0.879 277 Q CB -0.076 28.702 28.738 0.067 0.000 0.947 277 Q HN 0.655 nan 8.270 nan 0.000 0.462 278 D N -0.805 119.676 120.400 0.135 0.000 2.263 278 D HA -0.112 4.529 4.640 0.001 0.000 0.208 278 D C 1.332 177.738 176.300 0.176 0.000 0.971 278 D CA 1.339 55.440 54.000 0.168 0.000 0.867 278 D CB 0.182 41.139 40.800 0.262 0.000 0.929 278 D HN 0.560 nan 8.370 nan 0.000 0.492 279 G N 1.608 110.503 108.800 0.159 0.000 2.708 279 G HA2 -0.333 3.628 3.960 0.001 0.000 0.229 279 G HA3 -0.333 3.628 3.960 0.001 0.000 0.229 279 G C 0.450 175.420 174.900 0.116 0.000 1.236 279 G CA 1.011 46.184 45.100 0.122 0.000 0.749 279 G HN 0.563 nan 8.290 nan 0.000 0.515 280 K N -0.820 119.663 120.400 0.139 0.000 2.579 280 K HA 0.742 5.063 4.320 0.001 0.000 0.284 280 K C -1.310 175.345 176.600 0.090 0.000 0.990 280 K CA -1.219 55.123 56.287 0.091 0.000 0.880 280 K CB 1.412 33.953 32.500 0.067 0.000 1.488 280 K HN 0.269 nan 8.250 nan 0.000 0.425 281 I N 1.967 122.506 120.570 -0.052 0.000 2.330 281 I HA 0.336 4.507 4.170 0.001 0.000 0.289 281 I C -1.207 174.949 176.117 0.066 0.000 1.001 281 I CA -0.787 60.372 61.300 -0.234 0.000 1.193 281 I CB 0.947 38.652 38.000 -0.491 0.000 1.345 281 I HN 0.503 nan 8.210 nan 0.000 0.461 282 F N 8.802 128.768 119.950 0.027 0.000 2.403 282 F HA 0.628 5.155 4.527 0.001 0.000 0.355 282 F C -0.889 174.962 175.800 0.084 0.000 1.119 282 F CA -0.891 57.142 58.000 0.054 0.000 1.007 282 F CB 0.792 39.835 39.000 0.071 0.000 1.194 282 F HN 0.204 nan 8.300 nan 0.000 0.443 283 I N 8.486 128.792 120.570 -0.439 0.000 2.466 283 I HA 0.311 4.482 4.170 0.001 0.000 0.279 283 I C -2.474 173.364 176.117 -0.465 0.000 1.033 283 I CA -2.082 59.005 61.300 -0.355 0.000 1.123 283 I CB 1.666 39.609 38.000 -0.096 0.000 1.237 283 I HN 0.399 nan 8.210 nan 0.000 0.460 284 P HA 0.157 nan 4.420 nan 0.000 0.268 284 P C 0.140 177.369 177.300 -0.119 0.000 1.204 284 P CA 0.179 63.083 63.100 -0.325 0.000 0.768 284 P CB 1.033 32.594 31.700 -0.231 0.000 0.842 285 L N 0.879 122.047 121.223 -0.091 0.000 2.588 285 L HA 0.118 4.459 4.340 0.001 0.000 0.194 285 L C 0.485 177.204 176.870 -0.252 0.000 1.070 285 L CA 0.111 54.892 54.840 -0.099 0.000 0.852 285 L CB -0.381 41.656 42.059 -0.036 0.000 1.199 285 L HN 0.251 nan 8.230 nan 0.000 0.486 286 S N 1.537 117.144 115.700 -0.155 0.000 3.783 286 S HA -0.125 4.345 4.470 0.001 0.000 0.360 286 S C -0.189 174.290 174.600 -0.202 0.000 1.006 286 S CA 0.654 58.767 58.200 -0.145 0.000 1.115 286 S CB -1.720 61.401 63.200 -0.131 0.000 0.893 286 S HN 0.491 nan 8.310 nan 0.000 0.475 287 I N -2.607 117.861 120.570 -0.170 0.000 2.569 287 I HA 0.774 4.944 4.170 0.001 0.000 0.296 287 I C -0.188 175.902 176.117 -0.044 0.000 1.028 287 I CA -0.664 60.546 61.300 -0.150 0.000 1.082 287 I CB 2.424 40.312 38.000 -0.187 0.000 1.264 287 I HN 0.006 nan 8.210 nan 0.000 0.429 288 T N 5.904 120.445 114.554 -0.022 0.000 2.779 288 T HA 0.618 4.969 4.350 0.001 0.000 0.280 288 T C -0.172 174.548 174.700 0.033 0.000 0.987 288 T CA -0.496 61.614 62.100 0.017 0.000 0.966 288 T CB 1.583 70.460 68.868 0.016 0.000 0.933 288 T HN 0.641 nan 8.240 nan 0.000 0.442 289 V N 1.261 121.210 119.914 0.059 0.000 3.040 289 V HA 0.835 4.956 4.120 0.001 0.000 0.312 289 V C -1.240 174.896 176.094 0.071 0.000 1.115 289 V CA -0.934 61.398 62.300 0.053 0.000 0.998 289 V CB 2.327 34.175 31.823 0.042 0.000 1.042 289 V HN 0.669 nan 8.190 nan 0.000 0.433 290 Q N 0.694 120.521 119.800 0.045 0.000 2.331 290 Q HA 0.658 4.998 4.340 0.001 0.000 0.272 290 Q C 0.008 175.988 176.000 -0.033 0.000 1.062 290 Q CA 0.597 56.430 55.803 0.050 0.000 0.806 290 Q CB 1.868 30.665 28.738 0.098 0.000 1.312 290 Q HN 1.999 nan 8.270 nan 0.000 0.431 291 G N 3.629 112.330 108.800 -0.166 0.000 2.464 291 G HA2 -0.170 3.791 3.960 0.001 0.000 0.216 291 G HA3 -0.170 3.791 3.960 0.001 0.000 0.216 291 G C -1.104 173.458 174.900 -0.563 0.000 1.186 291 G CA -0.346 44.486 45.100 -0.447 0.000 1.010 291 G HN 0.626 nan 8.290 nan 0.000 0.585 292 D N 1.433 121.669 120.400 -0.274 0.000 2.352 292 D HA 0.413 5.053 4.640 0.001 0.000 0.245 292 D C 0.145 176.358 176.300 -0.145 0.000 1.224 292 D CA 0.238 54.192 54.000 -0.077 0.000 0.879 292 D CB 1.606 42.479 40.800 0.122 0.000 1.057 292 D HN 0.346 nan 8.370 nan 0.000 0.491 293 V N 2.862 122.593 119.914 -0.304 0.000 2.472 293 V HA 0.287 4.407 4.120 0.001 0.000 0.290 293 V C 0.433 176.289 176.094 -0.398 0.000 1.037 293 V CA -0.774 61.269 62.300 -0.428 0.000 0.908 293 V CB 2.017 33.366 31.823 -0.790 0.000 0.985 293 V HN 0.209 nan 8.190 nan 0.000 0.454 294 V N 5.006 124.782 119.914 -0.230 0.000 2.495 294 V HA 0.568 4.689 4.120 0.001 0.000 0.298 294 V C -0.348 175.689 176.094 -0.095 0.000 1.031 294 V CA -0.620 61.584 62.300 -0.161 0.000 0.871 294 V CB 1.867 33.626 31.823 -0.105 0.000 0.988 294 V HN 0.589 nan 8.190 nan 0.000 0.432 295 V N 3.425 123.304 119.914 -0.060 0.000 2.444 295 V HA 0.640 4.761 4.120 0.001 0.000 0.294 295 V C -0.086 175.992 176.094 -0.026 0.000 1.022 295 V CA -0.109 62.197 62.300 0.011 0.000 0.850 295 V CB 1.916 33.799 31.823 0.100 0.000 0.992 295 V HN 0.932 nan 8.190 nan 0.000 0.426 296 S N 4.983 120.612 115.700 -0.119 0.000 2.570 296 S HA 0.779 5.250 4.470 0.001 0.000 0.286 296 S C -0.687 173.524 174.600 -0.649 0.000 1.099 296 S CA -0.602 57.359 58.200 -0.398 0.000 0.913 296 S CB 2.012 65.031 63.200 -0.303 0.000 1.085 296 S HN 0.776 nan 8.310 nan 0.000 0.480 297 M N 2.706 121.562 119.600 -1.240 0.000 2.464 297 M HA 0.620 5.101 4.480 0.001 0.000 0.308 297 M C -2.243 173.338 176.300 -1.197 0.000 1.127 297 M CA -0.460 54.184 55.300 -1.093 0.000 0.913 297 M CB 1.368 33.286 32.600 -1.136 0.000 1.689 297 M HN 0.780 nan 8.290 nan 0.000 0.445 298 Y N 0.738 120.532 120.300 -0.843 0.000 2.570 298 Y HA 0.448 4.999 4.550 0.001 0.000 0.345 298 Y C -0.789 174.828 175.900 -0.472 0.000 1.014 298 Y CA -0.781 56.910 58.100 -0.681 0.000 1.063 298 Y CB 1.468 39.466 38.460 -0.770 0.000 1.272 298 Y HN 0.675 nan 8.280 nan 0.000 0.477 299 H N 1.657 120.620 119.070 -0.179 0.000 2.489 299 H HA 0.501 5.058 4.556 0.001 0.000 0.322 299 H C -1.602 173.824 175.328 0.163 0.000 1.091 299 H CA -0.631 55.399 56.048 -0.030 0.000 1.291 299 H CB 0.989 30.747 29.762 -0.007 0.000 1.436 299 H HN 0.551 nan 8.280 nan 0.000 0.480 300 L N 5.518 126.507 121.223 -0.390 0.000 2.289 300 L HA 0.467 4.807 4.340 0.001 0.000 0.285 300 L C -0.415 176.311 176.870 -0.240 0.000 1.049 300 L CA -0.168 54.601 54.840 -0.118 0.000 0.804 300 L CB 0.727 42.834 42.059 0.080 0.000 1.195 300 L HN 0.783 nan 8.230 nan 0.000 0.428 301 R N 2.447 122.979 120.500 0.052 0.000 2.686 301 R HA 0.672 5.013 4.340 0.001 0.000 0.286 301 R C -1.396 174.932 176.300 0.047 0.000 0.969 301 R CA -0.457 55.742 56.100 0.164 0.000 0.898 301 R CB 1.867 32.280 30.300 0.189 0.000 1.183 301 R HN 0.639 nan 8.270 nan 0.000 0.456 302 S N 1.533 117.162 115.700 -0.119 0.000 2.478 302 S HA 0.553 5.024 4.470 0.001 0.000 0.312 302 S C -1.221 173.261 174.600 -0.196 0.000 1.094 302 S CA -0.311 57.630 58.200 -0.432 0.000 1.081 302 S CB 1.624 64.104 63.200 -1.199 0.000 1.007 302 S HN 0.596 nan 8.310 nan 0.000 0.475 303 T N 4.974 119.438 114.554 -0.150 0.000 2.893 303 T HA 0.458 4.808 4.350 0.001 0.000 0.291 303 T C -0.506 174.141 174.700 -0.088 0.000 1.028 303 T CA -0.631 61.420 62.100 -0.082 0.000 0.995 303 T CB 0.832 69.677 68.868 -0.039 0.000 1.051 303 T HN 0.539 nan 8.240 nan 0.000 0.470 304 I N 3.197 123.730 120.570 -0.063 0.000 2.505 304 I HA 0.287 4.457 4.170 0.001 0.000 0.287 304 I C 1.222 177.314 176.117 -0.042 0.000 1.104 304 I CA 0.096 61.364 61.300 -0.054 0.000 1.387 304 I CB -0.158 37.819 38.000 -0.039 0.000 1.404 304 I HN 0.744 nan 8.210 nan 0.000 0.528 305 G N 4.818 113.592 108.800 -0.044 0.000 2.537 305 G HA2 0.413 4.374 3.960 0.001 0.000 0.297 305 G HA3 0.413 4.374 3.960 0.001 0.000 0.297 305 G C -0.146 174.738 174.900 -0.028 0.000 1.310 305 G CA -0.469 44.611 45.100 -0.034 0.000 1.027 305 G HN 0.667 nan 8.290 nan 0.000 0.505 306 S N -1.356 114.330 115.700 -0.023 0.000 2.549 306 S HA 0.340 4.810 4.470 0.001 0.000 0.279 306 S C 0.818 175.405 174.600 -0.021 0.000 1.321 306 S CA 0.170 58.358 58.200 -0.020 0.000 1.054 306 S CB 1.069 64.259 63.200 -0.016 0.000 0.899 306 S HN 0.861 nan 8.310 nan 0.000 0.497 307 R N 0.415 120.903 120.500 -0.019 0.000 3.489 307 R HA -0.145 4.195 4.340 0.001 0.000 0.489 307 R C 0.348 176.634 176.300 -0.023 0.000 0.770 307 R CA 0.821 56.909 56.100 -0.020 0.000 1.404 307 R CB -2.353 27.935 30.300 -0.021 0.000 2.091 307 R HN 0.819 nan 8.270 nan 0.000 0.456 308 L N 0.175 121.383 121.223 -0.025 0.000 4.496 308 L HA -0.266 4.074 4.340 0.001 0.000 0.419 308 L C 0.856 177.704 176.870 -0.037 0.000 1.139 308 L CA 1.362 56.185 54.840 -0.028 0.000 0.975 308 L CB -1.499 40.546 42.059 -0.023 0.000 2.099 308 L HN 0.453 nan 8.230 nan 0.000 0.818 309 Q N 1.692 121.468 119.800 -0.040 0.000 2.394 309 Q HA 0.519 4.859 4.340 0.001 0.000 0.248 309 Q C 0.281 176.239 176.000 -0.069 0.000 0.992 309 Q CA 0.540 56.313 55.803 -0.050 0.000 0.888 309 Q CB 1.391 30.102 28.738 -0.046 0.000 1.257 309 Q HN 0.275 nan 8.270 nan 0.000 0.462 310 A N 3.491 126.257 122.820 -0.091 0.000 2.444 310 A HA 0.172 4.492 4.320 0.001 0.000 0.287 310 A C -0.196 177.309 177.584 -0.131 0.000 1.195 310 A CA -0.306 51.648 52.037 -0.138 0.000 0.858 310 A CB -0.243 18.645 19.000 -0.186 0.000 1.117 310 A HN 0.619 nan 8.150 nan 0.000 0.521 311 K N 2.419 122.750 120.400 -0.116 0.000 2.310 311 K HA 0.349 4.670 4.320 0.001 0.000 0.290 311 K C -0.845 175.684 176.600 -0.119 0.000 1.077 311 K CA -0.212 56.019 56.287 -0.094 0.000 0.922 311 K CB 1.200 33.663 32.500 -0.062 0.000 1.057 311 K HN 0.429 nan 8.250 nan 0.000 0.479 312 V N 3.960 123.807 119.914 -0.112 0.000 2.383 312 V HA 0.169 4.290 4.120 0.001 0.000 0.275 312 V C 0.411 176.481 176.094 -0.039 0.000 1.036 312 V CA -0.437 61.803 62.300 -0.100 0.000 0.889 312 V CB 1.104 32.872 31.823 -0.091 0.000 0.985 312 V HN 0.891 nan 8.190 nan 0.000 0.459 313 T N 2.153 116.706 114.554 -0.002 0.000 2.940 313 T HA 0.714 5.065 4.350 0.001 0.000 0.288 313 T C -0.612 174.133 174.700 0.075 0.000 1.045 313 T CA -1.046 61.072 62.100 0.030 0.000 1.018 313 T CB 2.036 70.930 68.868 0.044 0.000 1.151 313 T HN 0.728 nan 8.240 nan 0.000 0.529 314 N N -1.128 117.627 118.700 0.091 0.000 2.229 314 N HA 0.588 5.328 4.740 0.001 0.000 0.298 314 N C -1.518 174.117 175.510 0.209 0.000 1.114 314 N CA -0.794 52.348 53.050 0.153 0.000 0.776 314 N CB 2.204 40.763 38.487 0.120 0.000 1.501 314 N HN 0.597 nan 8.380 nan 0.000 0.474 315 T N 0.536 115.261 114.554 0.284 0.000 2.812 315 T HA 0.246 4.596 4.350 0.001 0.000 0.282 315 T C -0.677 174.161 174.700 0.231 0.000 0.990 315 T CA -0.478 61.803 62.100 0.301 0.000 0.960 315 T CB 1.221 70.325 68.868 0.393 0.000 0.948 315 T HN 0.580 nan 8.240 nan 0.000 0.438 316 Q N 2.772 122.682 119.800 0.183 0.000 2.337 316 Q HA 0.286 4.627 4.340 0.001 0.000 0.270 316 Q C 0.442 176.304 176.000 -0.230 0.000 1.002 316 Q CA 0.068 55.756 55.803 -0.193 0.000 0.888 316 Q CB 0.433 29.055 28.738 -0.193 0.000 1.222 316 Q HN 0.699 nan 8.270 nan 0.000 0.400 317 I N 3.742 123.978 120.570 -0.556 0.000 2.810 317 I HA 0.148 4.319 4.170 0.001 0.000 0.262 317 I C 0.045 176.177 176.117 0.025 0.000 1.131 317 I CA 0.218 61.232 61.300 -0.477 0.000 1.453 317 I CB 0.264 37.806 38.000 -0.764 0.000 1.161 317 I HN 0.578 nan 8.210 nan 0.000 0.444 318 F N -0.597 119.241 119.950 -0.186 0.000 2.858 318 F HA 0.635 5.162 4.527 0.001 0.000 0.319 318 F C -1.120 174.548 175.800 -0.220 0.000 1.166 318 F CA -1.109 56.828 58.000 -0.106 0.000 0.899 318 F CB 1.155 40.170 39.000 0.025 0.000 1.332 318 F HN -0.219 nan 8.300 nan 0.000 0.461 319 Q N 1.284 121.185 119.800 0.168 0.000 2.418 319 Q HA 0.810 5.151 4.340 0.001 0.000 0.282 319 Q C -2.229 173.810 176.000 0.066 0.000 1.044 319 Q CA -1.082 54.743 55.803 0.036 0.000 0.813 319 Q CB 3.287 31.979 28.738 -0.078 0.000 1.428 319 Q HN 1.008 nan 8.270 nan 0.000 0.402 320 L N -1.023 120.180 121.223 -0.033 0.000 2.506 320 L HA 0.650 4.991 4.340 0.001 0.000 0.257 320 L C -1.563 175.238 176.870 -0.116 0.000 0.964 320 L CA -0.613 54.125 54.840 -0.170 0.000 0.836 320 L CB 2.231 43.961 42.059 -0.547 0.000 1.384 320 L HN 0.626 nan 8.230 nan 0.000 0.410 321 Q N 1.773 121.552 119.800 -0.036 0.000 2.397 321 Q HA 0.857 5.198 4.340 0.001 0.000 0.275 321 Q C -1.648 174.547 176.000 0.325 0.000 1.090 321 Q CA -0.627 55.185 55.803 0.015 0.000 0.809 321 Q CB 3.125 31.828 28.738 -0.060 0.000 1.362 321 Q HN 0.709 nan 8.270 nan 0.000 0.431 322 F N -2.421 117.716 119.950 0.311 0.000 2.741 322 F HA 0.525 5.052 4.527 0.001 0.000 0.313 322 F C -1.472 174.548 175.800 0.367 0.000 1.153 322 F CA -1.130 57.115 58.000 0.409 0.000 0.931 322 F CB 1.435 40.655 39.000 0.367 0.000 1.335 322 F HN 0.479 nan 8.300 nan 0.000 0.460 323 H N 1.005 120.302 119.070 0.379 0.000 2.505 323 H HA 0.275 4.832 4.556 0.001 0.000 0.338 323 H C 0.654 176.134 175.328 0.253 0.000 1.057 323 H CA 0.255 56.382 56.048 0.132 0.000 1.202 323 H CB 2.361 31.989 29.762 -0.224 0.000 1.466 323 H HN 0.937 nan 8.280 nan 0.000 0.499 324 T N 0.522 115.223 114.554 0.246 0.000 2.881 324 T HA -0.100 4.250 4.350 0.001 0.000 0.270 324 T C 2.031 176.807 174.700 0.127 0.000 1.068 324 T CA 1.044 63.325 62.100 0.302 0.000 1.131 324 T CB -0.381 68.619 68.868 0.221 0.000 0.871 324 T HN 0.606 nan 8.240 nan 0.000 0.479 325 G N -0.187 108.715 108.800 0.170 0.000 2.559 325 G HA2 0.075 4.036 3.960 0.001 0.000 0.216 325 G HA3 0.075 4.036 3.960 0.001 0.000 0.216 325 G C 0.858 175.382 174.900 -0.626 0.000 1.126 325 G CA -0.012 44.755 45.100 -0.556 0.000 0.778 325 G HN 0.602 nan 8.290 nan 0.000 0.543 326 F N 0.330 120.122 119.950 -0.263 0.000 2.695 326 F HA 0.395 4.923 4.527 0.001 0.000 0.303 326 F C 0.468 176.203 175.800 -0.108 0.000 1.091 326 F CA -0.647 57.181 58.000 -0.286 0.000 1.300 326 F CB 0.587 39.159 39.000 -0.713 0.000 1.071 326 F HN -0.084 nan 8.300 nan 0.000 0.578 327 I N 2.518 123.196 120.570 0.179 0.000 2.352 327 I HA 0.222 4.393 4.170 0.001 0.000 0.290 327 I C -2.277 173.972 176.117 0.219 0.000 1.036 327 I CA -3.168 58.234 61.300 0.170 0.000 1.336 327 I CB 0.079 38.173 38.000 0.156 0.000 1.407 327 I HN -0.226 nan 8.210 nan 0.000 0.497 328 P HA 0.121 nan 4.420 nan 0.000 0.266 328 P C 1.164 178.473 177.300 0.015 0.000 1.195 328 P CA -0.154 62.982 63.100 0.060 0.000 0.768 328 P CB 0.790 32.494 31.700 0.006 0.000 0.838 329 L N 1.743 122.939 121.223 -0.045 0.000 2.191 329 L HA -0.144 4.196 4.340 0.001 0.000 0.212 329 L C 1.490 178.313 176.870 -0.078 0.000 1.103 329 L CA 1.528 56.292 54.840 -0.127 0.000 0.769 329 L CB -0.601 41.358 42.059 -0.166 0.000 0.908 329 L HN 0.496 nan 8.230 nan 0.000 0.438 330 D N -1.938 118.431 120.400 -0.051 0.000 2.328 330 D HA -0.037 4.603 4.640 0.001 0.000 0.221 330 D C 0.550 176.826 176.300 -0.039 0.000 1.072 330 D CA -0.078 53.896 54.000 -0.043 0.000 0.850 330 D CB -0.391 40.386 40.800 -0.037 0.000 0.922 330 D HN -0.041 nan 8.370 nan 0.000 0.516 331 T N 0.489 115.021 114.554 -0.037 0.000 2.902 331 T HA 0.216 4.566 4.350 0.001 0.000 0.301 331 T C 1.357 176.034 174.700 -0.038 0.000 1.012 331 T CA 0.707 62.782 62.100 -0.043 0.000 1.151 331 T CB 1.287 70.127 68.868 -0.046 0.000 0.946 331 T HN 0.338 nan 8.240 nan 0.000 0.542 332 T N -0.564 113.965 114.554 -0.041 0.000 2.975 332 T HA 0.359 4.710 4.350 0.001 0.000 0.261 332 T C 0.263 174.944 174.700 -0.033 0.000 0.984 332 T CA -0.318 61.764 62.100 -0.030 0.000 0.911 332 T CB 0.393 69.246 68.868 -0.024 0.000 1.127 332 T HN 0.424 nan 8.240 nan 0.000 0.514 333 V N 1.581 121.462 119.914 -0.056 0.000 2.760 333 V HA 0.645 4.766 4.120 0.001 0.000 0.309 333 V C -1.911 174.111 176.094 -0.120 0.000 1.077 333 V CA -1.321 60.939 62.300 -0.066 0.000 0.910 333 V CB 1.984 33.770 31.823 -0.062 0.000 1.008 333 V HN 0.429 nan 8.190 nan 0.000 0.424 334 L N 6.219 127.364 121.223 -0.131 0.000 2.313 334 L HA 0.653 4.994 4.340 0.001 0.000 0.283 334 L C -0.372 176.335 176.870 -0.272 0.000 1.013 334 L CA -0.500 54.187 54.840 -0.255 0.000 0.816 334 L CB 1.713 43.632 42.059 -0.233 0.000 1.236 334 L HN 0.617 nan 8.230 nan 0.000 0.419 335 K N 3.346 123.458 120.400 -0.480 0.000 2.345 335 K HA 0.627 4.948 4.320 0.001 0.000 0.255 335 K C -1.695 174.533 176.600 -0.620 0.000 0.934 335 K CA -0.419 55.650 56.287 -0.364 0.000 0.801 335 K CB 1.324 33.684 32.500 -0.234 0.000 1.137 335 K HN 0.291 nan 8.250 nan 0.000 0.424 336 F N 2.633 122.488 119.950 -0.159 0.000 2.496 336 F HA 0.217 4.744 4.527 0.001 0.000 0.341 336 F C 0.571 176.256 175.800 -0.190 0.000 1.134 336 F CA -0.755 57.150 58.000 -0.158 0.000 0.968 336 F CB 1.968 40.863 39.000 -0.175 0.000 1.205 336 F HN 0.518 nan 8.300 nan 0.000 0.436 337 T N -1.519 113.031 114.554 -0.008 0.000 2.754 337 T HA 0.190 4.540 4.350 0.001 0.000 0.286 337 T C 1.353 176.057 174.700 0.006 0.000 0.997 337 T CA -0.664 61.417 62.100 -0.031 0.000 0.982 337 T CB 1.263 70.114 68.868 -0.028 0.000 1.027 337 T HN 0.556 nan 8.240 nan 0.000 0.529 338 K N 1.068 121.487 120.400 0.032 0.000 2.044 338 K HA -0.049 4.272 4.320 0.001 0.000 0.210 338 K C -0.812 175.789 176.600 0.001 0.000 1.049 338 K CA 1.620 57.938 56.287 0.052 0.000 0.927 338 K CB -1.657 30.882 32.500 0.065 0.000 0.713 338 K HN 0.468 nan 8.250 nan 0.000 0.443 339 P HA -0.110 nan 4.420 nan 0.000 0.223 339 P C -0.255 177.061 177.300 0.028 0.000 1.144 339 P CA 1.290 64.394 63.100 0.007 0.000 0.783 339 P CB 0.048 31.752 31.700 0.008 0.000 0.771 340 E N -1.374 118.856 120.200 0.050 0.000 2.476 340 E HA 0.166 4.516 4.350 0.001 0.000 0.196 340 E C 0.258 176.928 176.600 0.116 0.000 1.029 340 E CA -0.160 56.305 56.400 0.107 0.000 0.896 340 E CB 0.099 29.892 29.700 0.154 0.000 1.012 340 E HN 0.271 nan 8.360 nan 0.000 0.475 341 L N 1.394 122.640 121.223 0.040 0.000 2.334 341 L HA 0.356 4.697 4.340 0.001 0.000 0.272 341 L C 0.035 176.917 176.870 0.019 0.000 1.020 341 L CA -1.014 53.824 54.840 -0.003 0.000 0.812 341 L CB 1.264 43.310 42.059 -0.023 0.000 1.264 341 L HN -0.045 nan 8.230 nan 0.000 0.439 342 D N 1.029 121.445 120.400 0.027 0.000 2.385 342 D HA 0.440 5.080 4.640 0.001 0.000 0.254 342 D C 0.503 176.833 176.300 0.050 0.000 1.053 342 D CA -0.130 53.890 54.000 0.033 0.000 0.992 342 D CB 1.642 42.447 40.800 0.008 0.000 1.145 342 D HN 0.701 nan 8.370 nan 0.000 0.523 343 A N -0.318 122.530 122.820 0.046 0.000 2.872 343 A HA -0.196 4.125 4.320 0.001 0.000 0.273 343 A C 0.353 177.985 177.584 0.080 0.000 1.442 343 A CA 0.212 52.278 52.037 0.049 0.000 0.801 343 A CB -2.368 16.640 19.000 0.014 0.000 1.031 343 A HN 0.533 nan 8.150 nan 0.000 0.582 344 C N 0.782 120.128 119.300 0.077 0.000 2.605 344 C HA 0.483 4.943 4.460 0.001 0.000 0.404 344 C C 1.330 176.438 174.990 0.197 0.000 1.284 344 C CA -0.032 59.063 59.018 0.128 0.000 2.199 344 C CB 0.445 28.080 27.740 -0.175 0.000 2.647 344 C HN 0.716 nan 8.230 nan 0.000 0.604 345 D N 0.215 120.865 120.400 0.416 0.000 2.376 345 D HA 0.213 4.853 4.640 0.001 0.000 0.268 345 D C 0.006 176.456 176.300 0.249 0.000 1.252 345 D CA -0.166 54.011 54.000 0.295 0.000 1.041 345 D CB 0.702 41.657 40.800 0.259 0.000 1.109 345 D HN 0.440 nan 8.370 nan 0.000 0.552 346 V N -0.893 119.090 119.914 0.115 0.000 2.788 346 V HA 0.113 4.234 4.120 0.001 0.000 0.307 346 V C -1.546 174.643 176.094 0.159 0.000 1.069 346 V CA -0.853 61.495 62.300 0.081 0.000 1.173 346 V CB 0.267 32.097 31.823 0.011 0.000 0.925 346 V HN 0.500 nan 8.190 nan 0.000 0.492 347 P HA -0.113 nan 4.420 nan 0.000 0.221 347 P C 1.036 178.447 177.300 0.185 0.000 1.145 347 P CA 1.340 64.527 63.100 0.144 0.000 0.795 347 P CB 0.224 31.954 31.700 0.051 0.000 0.775 348 E N 0.085 120.346 120.200 0.101 0.000 2.418 348 E HA -0.082 4.269 4.350 0.001 0.000 0.197 348 E C 1.495 178.147 176.600 0.088 0.000 1.026 348 E CA 0.795 57.243 56.400 0.080 0.000 0.862 348 E CB -0.493 29.217 29.700 0.017 0.000 0.799 348 E HN 0.356 nan 8.360 nan 0.000 0.518 349 K N -0.278 120.093 120.400 -0.049 0.000 2.404 349 K HA 0.104 4.425 4.320 0.001 0.000 0.194 349 K C -0.591 175.640 176.600 -0.614 0.000 1.023 349 K CA 0.062 56.129 56.287 -0.366 0.000 1.094 349 K CB 0.374 32.293 32.500 -0.969 0.000 0.841 349 K HN 0.125 nan 8.250 nan 0.000 0.523 350 Y N 1.060 121.247 120.300 -0.189 0.000 2.393 350 Y HA 0.279 4.830 4.550 0.001 0.000 0.341 350 Y C -2.158 173.608 175.900 -0.223 0.000 0.988 350 Y CA -2.999 54.852 58.100 -0.414 0.000 1.078 350 Y CB 1.102 39.315 38.460 -0.412 0.000 1.203 350 Y HN -0.061 nan 8.280 nan 0.000 0.453 351 P HA 0.093 nan 4.420 nan 0.000 0.274 351 P C -1.098 176.311 177.300 0.182 0.000 1.256 351 P CA -0.533 62.627 63.100 0.100 0.000 0.795 351 P CB 0.923 32.656 31.700 0.054 0.000 1.038 352 Q N 0.234 120.143 119.800 0.182 0.000 2.392 352 Q HA 0.164 4.505 4.340 0.001 0.000 0.262 352 Q C 0.561 176.648 176.000 0.145 0.000 1.003 352 Q CA -0.126 55.763 55.803 0.144 0.000 0.888 352 Q CB 0.011 28.817 28.738 0.113 0.000 1.260 352 Q HN 0.336 nan 8.270 nan 0.000 0.435 353 L N 0.903 122.199 121.223 0.121 0.000 4.001 353 L HA -0.247 4.094 4.340 0.001 0.000 0.413 353 L C 0.160 177.098 176.870 0.113 0.000 1.185 353 L CA -0.253 54.641 54.840 0.090 0.000 0.963 353 L CB -1.770 40.322 42.059 0.055 0.000 1.976 353 L HN 0.597 nan 8.230 nan 0.000 0.939 354 F N 2.899 122.855 119.950 0.010 0.000 2.629 354 F HA 0.247 4.775 4.527 0.001 0.000 0.377 354 F C 0.952 176.732 175.800 -0.033 0.000 1.101 354 F CA 0.911 58.914 58.000 0.005 0.000 1.301 354 F CB 0.409 39.443 39.000 0.056 0.000 1.062 354 F HN 0.287 nan 8.300 nan 0.000 0.583 355 Q N 3.330 122.731 119.800 -0.666 0.000 2.534 355 Q HA 0.755 5.096 4.340 0.001 0.000 0.290 355 Q C -2.284 173.319 176.000 -0.662 0.000 0.991 355 Q CA -1.274 54.219 55.803 -0.516 0.000 0.783 355 Q CB 2.175 30.767 28.738 -0.243 0.000 1.470 355 Q HN 0.402 nan 8.270 nan 0.000 0.406 356 V N 1.353 121.002 119.914 -0.441 0.000 2.638 356 V HA 0.734 4.854 4.120 0.001 0.000 0.306 356 V C -0.638 175.401 176.094 -0.091 0.000 1.052 356 V CA -0.131 61.954 62.300 -0.359 0.000 0.885 356 V CB 1.896 33.362 31.823 -0.594 0.000 0.999 356 V HN 0.992 nan 8.190 nan 0.000 0.424 357 T N 2.852 117.381 114.554 -0.041 0.000 2.907 357 T HA 0.842 5.193 4.350 0.001 0.000 0.292 357 T C -0.985 173.759 174.700 0.074 0.000 1.043 357 T CA -0.763 61.351 62.100 0.022 0.000 1.003 357 T CB 1.795 70.652 68.868 -0.018 0.000 1.084 357 T HN 0.362 nan 8.240 nan 0.000 0.483 358 L N 1.937 123.214 121.223 0.089 0.000 2.356 358 L HA 0.509 4.849 4.340 0.001 0.000 0.277 358 L C -0.704 176.203 176.870 0.061 0.000 0.996 358 L CA -1.014 53.887 54.840 0.101 0.000 0.822 358 L CB 1.841 43.984 42.059 0.140 0.000 1.256 358 L HN 0.735 nan 8.230 nan 0.000 0.413 359 D N 3.335 123.783 120.400 0.079 0.000 2.313 359 D HA 0.460 5.101 4.640 0.001 0.000 0.239 359 D C -0.634 175.696 176.300 0.051 0.000 1.142 359 D CA -0.107 53.930 54.000 0.063 0.000 0.847 359 D CB 1.371 42.231 40.800 0.101 0.000 1.082 359 D HN 0.288 nan 8.370 nan 0.000 0.480 360 V N 0.771 120.702 119.914 0.028 0.000 3.160 360 V HA 0.784 4.904 4.120 0.001 0.000 0.310 360 V C -1.009 175.094 176.094 0.015 0.000 1.181 360 V CA -0.895 61.422 62.300 0.029 0.000 1.047 360 V CB 1.969 33.806 31.823 0.023 0.000 1.068 360 V HN 0.557 nan 8.190 nan 0.000 0.441 361 E N 0.968 121.180 120.200 0.020 0.000 2.343 361 E HA 0.527 4.878 4.350 0.001 0.000 0.286 361 E C -1.768 174.839 176.600 0.012 0.000 0.915 361 E CA -0.757 55.646 56.400 0.005 0.000 0.784 361 E CB 2.092 31.791 29.700 -0.001 0.000 1.251 361 E HN 0.855 nan 8.360 nan 0.000 0.407 362 L N 3.678 124.900 121.223 -0.002 0.000 2.380 362 L HA 0.210 4.551 4.340 0.001 0.000 0.273 362 L C 0.562 177.412 176.870 -0.032 0.000 1.138 362 L CA -0.442 54.394 54.840 -0.006 0.000 0.832 362 L CB 0.679 42.708 42.059 -0.051 0.000 1.124 362 L HN 0.462 nan 8.230 nan 0.000 0.454 363 Q N 4.497 124.286 119.800 -0.019 0.000 2.317 363 Q HA 0.208 4.548 4.340 0.001 0.000 0.229 363 Q C -1.519 174.422 176.000 -0.098 0.000 0.984 363 Q CA -1.733 54.037 55.803 -0.055 0.000 0.911 363 Q CB 0.517 29.240 28.738 -0.024 0.000 1.217 363 Q HN 0.369 nan 8.270 nan 0.000 0.501 364 P HA -0.025 nan 4.420 nan 0.000 0.226 364 P C -0.221 176.988 177.300 -0.152 0.000 1.161 364 P CA 1.051 64.001 63.100 -0.248 0.000 0.804 364 P CB 0.491 31.935 31.700 -0.427 0.000 0.829 365 H N 0.511 119.596 119.070 0.024 0.000 2.458 365 H HA 0.287 4.844 4.556 0.001 0.000 0.330 365 H C 0.074 175.441 175.328 0.064 0.000 1.111 365 H CA -0.953 55.116 56.048 0.035 0.000 1.245 365 H CB 0.291 30.069 29.762 0.026 0.000 1.456 365 H HN -0.067 nan 8.280 nan 0.000 0.488 366 D N 1.342 121.870 120.400 0.214 0.000 2.449 366 D HA -0.025 4.615 4.640 0.001 0.000 0.236 366 D C 0.676 177.065 176.300 0.149 0.000 1.149 366 D CA 0.283 54.403 54.000 0.200 0.000 0.878 366 D CB 1.032 41.929 40.800 0.162 0.000 1.198 366 D HN 0.397 nan 8.370 nan 0.000 0.446 367 K N 0.779 121.275 120.400 0.160 0.000 2.218 367 K HA 0.286 4.607 4.320 0.001 0.000 0.276 367 K C -0.965 175.643 176.600 0.012 0.000 1.022 367 K CA -0.721 55.625 56.287 0.097 0.000 0.946 367 K CB 0.703 33.278 32.500 0.124 0.000 1.000 367 K HN 0.118 nan 8.250 nan 0.000 0.468 368 V N 5.630 125.539 119.914 -0.009 0.000 2.439 368 V HA 0.128 4.249 4.120 0.001 0.000 0.271 368 V C 0.216 176.277 176.094 -0.055 0.000 1.040 368 V CA -0.423 61.843 62.300 -0.056 0.000 1.002 368 V CB 0.582 32.383 31.823 -0.038 0.000 1.000 368 V HN 0.762 nan 8.190 nan 0.000 0.477 369 M N 3.628 123.163 119.600 -0.109 0.000 2.188 369 M HA 0.369 4.850 4.480 0.001 0.000 0.357 369 M C 1.182 177.453 176.300 -0.048 0.000 1.204 369 M CA -0.090 55.166 55.300 -0.073 0.000 1.095 369 M CB 1.027 33.549 32.600 -0.129 0.000 1.604 369 M HN 0.620 nan 8.290 nan 0.000 0.464 370 E N 2.539 122.729 120.200 -0.017 0.000 2.047 370 E HA 0.045 4.396 4.350 0.001 0.000 0.191 370 E C 0.054 176.650 176.600 -0.006 0.000 0.987 370 E CA 1.128 57.522 56.400 -0.011 0.000 0.799 370 E CB 0.210 29.908 29.700 -0.003 0.000 0.752 370 E HN 0.571 nan 8.360 nan 0.000 0.449 371 L N 0.959 122.186 121.223 0.007 0.000 2.362 371 L HA 0.294 4.635 4.340 0.001 0.000 0.271 371 L C 0.222 177.108 176.870 0.027 0.000 1.002 371 L CA -0.871 53.985 54.840 0.027 0.000 0.818 371 L CB 1.859 43.944 42.059 0.044 0.000 1.298 371 L HN -0.095 nan 8.230 nan 0.000 0.420 372 T N -0.548 114.016 114.554 0.017 0.000 2.856 372 T HA 0.524 4.875 4.350 0.001 0.000 0.292 372 T C -2.425 172.195 174.700 -0.133 0.000 0.980 372 T CA -1.678 60.400 62.100 -0.036 0.000 1.091 372 T CB 1.055 69.921 68.868 -0.003 0.000 0.936 372 T HN 0.259 nan 8.240 nan 0.000 0.503 373 P HA 0.224 nan 4.420 nan 0.000 0.271 373 P C -1.799 174.882 177.300 -1.032 0.000 1.218 373 P CA -1.711 60.794 63.100 -0.991 0.000 0.780 373 P CB 0.217 30.818 31.700 -1.831 0.000 0.901 374 P HA -0.118 nan 4.420 nan 0.000 0.223 374 P C 0.876 177.890 177.300 -0.477 0.000 1.151 374 P CA 1.149 63.947 63.100 -0.504 0.000 0.787 374 P CB -0.309 31.237 31.700 -0.256 0.000 0.788 375 W N 1.077 121.933 121.300 -0.740 0.000 2.525 375 W HA 0.080 4.741 4.660 0.001 0.000 0.259 375 W C 1.456 177.848 176.519 -0.211 0.000 1.253 375 W CA 0.425 57.357 57.345 -0.687 0.000 1.262 375 W CB -1.722 27.263 29.460 -0.791 0.000 1.122 375 W HN -0.030 nan 8.180 nan 0.000 0.607 376 E N -0.281 119.743 120.200 -0.294 0.000 2.274 376 E HA -0.124 4.226 4.350 0.001 0.000 0.194 376 E C 0.706 177.077 176.600 -0.381 0.000 0.996 376 E CA 0.830 57.068 56.400 -0.271 0.000 0.840 376 E CB -0.224 29.228 29.700 -0.414 0.000 0.772 376 E HN 0.418 nan 8.360 nan 0.000 0.491 377 H N -1.132 117.962 119.070 0.040 0.000 2.507 377 H HA 0.187 4.744 4.556 0.001 0.000 0.281 377 H C -1.280 174.195 175.328 0.245 0.000 1.160 377 H CA -0.057 56.054 56.048 0.105 0.000 0.981 377 H CB -0.190 29.614 29.762 0.070 0.000 1.665 377 H HN 0.097 nan 8.280 nan 0.000 0.554 378 Y N 0.342 120.747 120.300 0.175 0.000 2.436 378 Y HA 0.316 4.867 4.550 0.001 0.000 0.327 378 Y C -1.608 174.398 175.900 0.178 0.000 1.138 378 Y CA -1.220 57.020 58.100 0.235 0.000 1.042 378 Y CB 1.228 39.940 38.460 0.420 0.000 1.302 378 Y HN 0.219 nan 8.280 nan 0.000 0.439 379 C N 5.303 124.210 119.300 -0.655 0.000 2.364 379 C HA 0.543 5.003 4.460 0.001 0.000 0.324 379 C C 0.987 175.492 174.990 -0.808 0.000 1.234 379 C CA 0.441 59.179 59.018 -0.466 0.000 1.417 379 C CB 0.210 27.818 27.740 -0.220 0.000 2.101 379 C HN 1.008 nan 8.230 nan 0.000 0.466 380 T N 1.819 116.128 114.554 -0.408 0.000 3.107 380 T HA 0.005 4.356 4.350 0.001 0.000 0.249 380 T C 1.603 176.194 174.700 -0.182 0.000 1.096 380 T CA 0.577 62.503 62.100 -0.290 0.000 1.012 380 T CB -0.170 68.607 68.868 -0.152 0.000 0.977 380 T HN 0.888 nan 8.240 nan 0.000 0.527 381 K N 2.005 122.321 120.400 -0.140 0.000 2.107 381 K HA -0.259 4.062 4.320 0.001 0.000 0.211 381 K C 1.172 177.738 176.600 -0.056 0.000 1.049 381 K CA 2.262 58.504 56.287 -0.075 0.000 0.927 381 K CB -0.379 32.086 32.500 -0.059 0.000 0.714 381 K HN 0.241 nan 8.250 nan 0.000 0.452 382 D N 0.620 120.980 120.400 -0.065 0.000 2.355 382 D HA 0.007 4.647 4.640 0.001 0.000 0.218 382 D C 0.090 176.398 176.300 0.013 0.000 1.004 382 D CA 0.216 54.207 54.000 -0.016 0.000 0.880 382 D CB 0.230 41.029 40.800 -0.002 0.000 0.911 382 D HN 0.025 nan 8.370 nan 0.000 0.528 383 V N 2.333 122.229 119.914 -0.030 0.000 2.529 383 V HA -0.024 4.097 4.120 0.001 0.000 0.292 383 V C 0.661 176.774 176.094 0.030 0.000 1.028 383 V CA -0.180 62.111 62.300 -0.014 0.000 1.074 383 V CB 0.698 32.392 31.823 -0.215 0.000 0.958 383 V HN 0.069 nan 8.190 nan 0.000 0.481 384 N N 7.546 126.310 118.700 0.105 0.000 2.419 384 N HA 0.333 5.073 4.740 0.001 0.000 0.277 384 N C -1.517 174.067 175.510 0.122 0.000 1.006 384 N CA -2.082 51.039 53.050 0.119 0.000 0.923 384 N CB 2.393 40.965 38.487 0.142 0.000 1.140 384 N HN 0.285 nan 8.380 nan 0.000 0.488 385 P HA -0.093 nan 4.420 nan 0.000 0.230 385 P C 1.046 178.348 177.300 0.003 0.000 1.158 385 P CA 0.732 63.850 63.100 0.029 0.000 0.769 385 P CB 0.152 31.858 31.700 0.010 0.000 0.807 386 S N -0.026 115.748 115.700 0.123 0.000 2.419 386 S HA -0.187 4.284 4.470 0.001 0.000 0.235 386 S C 1.910 176.591 174.600 0.135 0.000 1.019 386 S CA 0.793 59.120 58.200 0.212 0.000 0.982 386 S CB -1.613 61.750 63.200 0.273 0.000 0.789 386 S HN 0.012 nan 8.310 nan 0.000 0.490 387 I N 1.645 122.269 120.570 0.090 0.000 2.399 387 I HA -0.081 4.090 4.170 0.001 0.000 0.254 387 I C 1.867 177.952 176.117 -0.053 0.000 1.146 387 I CA 1.127 62.466 61.300 0.064 0.000 1.412 387 I CB -0.315 37.804 38.000 0.198 0.000 1.076 387 I HN 0.352 nan 8.210 nan 0.000 0.432 388 L N -1.133 119.937 121.223 -0.255 0.000 2.478 388 L HA 0.042 4.383 4.340 0.001 0.000 0.223 388 L C 0.068 176.526 176.870 -0.687 0.000 1.140 388 L CA 0.067 54.568 54.840 -0.564 0.000 0.842 388 L CB -0.390 41.104 42.059 -0.942 0.000 0.953 388 L HN 0.026 nan 8.230 nan 0.000 0.452 389 F N -2.489 117.446 119.950 -0.024 0.000 2.618 389 F HA 0.317 4.845 4.527 0.001 0.000 0.332 389 F C 1.223 177.016 175.800 -0.013 0.000 1.061 389 F CA -0.714 57.281 58.000 -0.008 0.000 0.974 389 F CB 1.362 40.345 39.000 -0.028 0.000 1.310 389 F HN -0.425 nan 8.300 nan 0.000 0.491 390 S N -0.514 115.310 115.700 0.208 0.000 2.540 390 S HA 0.206 4.676 4.470 0.001 0.000 0.218 390 S C -0.219 174.401 174.600 0.033 0.000 0.977 390 S CA 0.192 58.444 58.200 0.088 0.000 0.918 390 S CB -0.093 63.158 63.200 0.085 0.000 0.806 390 S HN 0.621 nan 8.310 nan 0.000 0.496 391 S N -0.311 115.413 115.700 0.040 0.000 2.567 391 S HA 0.378 4.849 4.470 0.001 0.000 0.270 391 S C 0.117 174.674 174.600 -0.071 0.000 1.152 391 S CA -0.807 57.350 58.200 -0.072 0.000 0.835 391 S CB 0.438 63.636 63.200 -0.002 0.000 1.115 391 S HN 0.155 nan 8.310 nan 0.000 0.459 392 H N 1.067 120.172 119.070 0.060 0.000 2.352 392 H HA -0.105 4.452 4.556 0.001 0.000 0.299 392 H C 1.675 176.976 175.328 -0.046 0.000 1.097 392 H CA 2.405 58.462 56.048 0.016 0.000 1.311 392 H CB -0.299 29.454 29.762 -0.014 0.000 1.377 392 H HN 0.615 nan 8.280 nan 0.000 0.504 393 Q N 0.698 120.549 119.800 0.085 0.000 2.084 393 Q HA -0.117 4.224 4.340 0.001 0.000 0.202 393 Q C 2.335 178.315 176.000 -0.034 0.000 0.978 393 Q CA 1.267 57.081 55.803 0.018 0.000 0.844 393 Q CB -0.145 28.610 28.738 0.028 0.000 0.898 393 Q HN 0.598 nan 8.270 nan 0.000 0.426 394 E N -0.306 119.876 120.200 -0.030 0.000 2.072 394 E HA -0.259 4.092 4.350 0.001 0.000 0.191 394 E C 1.916 178.317 176.600 -0.331 0.000 0.985 394 E CA 0.936 57.300 56.400 -0.060 0.000 0.801 394 E CB -0.125 29.625 29.700 0.082 0.000 0.750 394 E HN 0.638 nan 8.360 nan 0.000 0.452 395 H N 0.094 118.744 119.070 -0.700 0.000 2.265 395 H HA -0.179 4.378 4.556 0.001 0.000 0.295 395 H C 2.323 177.278 175.328 -0.623 0.000 1.084 395 H CA 2.049 57.356 56.048 -1.235 0.000 1.261 395 H CB 0.136 29.498 29.762 -0.666 0.000 1.360 395 H HN 0.193 nan 8.280 nan 0.000 0.487 396 Q N 0.116 119.771 119.800 -0.241 0.000 2.096 396 Q HA -0.168 4.173 4.340 0.001 0.000 0.204 396 Q C 2.038 177.963 176.000 -0.125 0.000 0.982 396 Q CA 1.671 57.351 55.803 -0.204 0.000 0.850 396 Q CB 0.057 28.700 28.738 -0.158 0.000 0.901 396 Q HN 0.563 nan 8.270 nan 0.000 0.422 397 D N -0.243 120.093 120.400 -0.106 0.000 2.123 397 D HA -0.135 4.506 4.640 0.001 0.000 0.196 397 D C 1.800 178.074 176.300 -0.043 0.000 0.992 397 D CA 1.571 55.537 54.000 -0.057 0.000 0.833 397 D CB -0.333 40.448 40.800 -0.032 0.000 0.954 397 D HN 0.212 nan 8.370 nan 0.000 0.455 398 T N 0.827 115.329 114.554 -0.086 0.000 2.833 398 T HA -0.029 4.322 4.350 0.001 0.000 0.269 398 T C 1.284 175.993 174.700 0.015 0.000 1.054 398 T CA 0.400 62.489 62.100 -0.018 0.000 1.135 398 T CB 0.018 68.875 68.868 -0.018 0.000 0.869 398 T HN 0.064 nan 8.240 nan 0.000 0.466 399 L N 0.000 121.217 121.223 -0.011 0.000 2.949 399 L HA 0.000 4.341 4.340 0.001 0.000 0.249 399 L CA 0.000 54.857 54.840 0.028 0.000 0.813 399 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 399 L HN 0.000 nan 8.230 nan 0.000 0.502