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 1eb9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVTAHFVLIH TICHGAWIWH KLKPALERAG HKVTALDMAA SGIDPRQIEQ DATA SEQUENCE INSFDEYSEP LLTFLEKLPQ GEKVIIVGES CAGLNIAIAA DRYVDKIAAG DATA SEQUENCE VFHNSLLPDT VHSPSYTVEK LLESFPDARD TEYFTFTNIT GETITTMKLG DATA SEQUENCE FVLLRENLFT KCTDGEYELA KMVMRKGSLF QNVLAQRPKF TEKGYGSIKK DATA SEQUENCE VYIWTDQDKI FLPDFQRWQI ANYKPDKVYQ VQGGDHKLQL TKTEEVAHIL DATA SEQUENCE QEVADAYA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 V N 2.816 122.763 119.914 0.055 0.000 2.585 2 V HA 0.270 4.390 4.120 -0.000 0.000 0.296 2 V C 0.323 176.486 176.094 0.115 0.000 1.035 2 V CA 0.107 62.443 62.300 0.060 0.000 1.084 2 V CB 0.608 32.462 31.823 0.052 0.000 0.953 2 V HN 0.752 nan 8.190 nan 0.000 0.483 3 T N 2.408 117.006 114.554 0.074 0.000 2.907 3 T HA 0.848 5.198 4.350 -0.000 0.000 0.284 3 T C -0.274 174.547 174.700 0.201 0.000 1.004 3 T CA -0.198 61.971 62.100 0.115 0.000 1.063 3 T CB 1.901 70.743 68.868 -0.043 0.000 0.992 3 T HN 1.107 nan 8.240 nan 0.000 0.483 4 A N 1.173 124.218 122.820 0.373 0.000 2.532 4 A HA 0.649 4.969 4.320 -0.000 0.000 0.290 4 A C -1.153 176.390 177.584 -0.070 0.000 1.143 4 A CA -1.008 50.984 52.037 -0.074 0.000 0.728 4 A CB 1.081 19.757 19.000 -0.539 0.000 1.317 4 A HN 1.104 nan 8.150 nan 0.000 0.414 5 H N 0.274 119.183 119.070 -0.269 0.000 2.581 5 H HA 0.592 5.148 4.556 -0.000 0.000 0.308 5 H C -1.578 173.578 175.328 -0.287 0.000 1.040 5 H CA -0.529 55.434 56.048 -0.141 0.000 1.231 5 H CB 0.334 30.069 29.762 -0.044 0.000 1.396 5 H HN 0.431 nan 8.280 nan 0.000 0.467 6 F N 4.221 124.250 119.950 0.131 0.000 2.404 6 F HA 0.298 4.825 4.527 -0.000 0.000 0.339 6 F C -0.233 175.464 175.800 -0.173 0.000 1.105 6 F CA -0.809 57.129 58.000 -0.102 0.000 1.087 6 F CB 1.578 40.462 39.000 -0.193 0.000 1.143 6 F HN 0.215 nan 8.300 nan 0.000 0.491 7 V N 5.171 124.997 119.914 -0.147 0.000 2.357 7 V HA 0.347 4.467 4.120 -0.000 0.000 0.284 7 V C -0.187 175.666 176.094 -0.402 0.000 1.018 7 V CA -0.760 61.341 62.300 -0.333 0.000 0.841 7 V CB 1.329 32.896 31.823 -0.428 0.000 0.991 7 V HN 0.526 nan 8.190 nan 0.000 0.437 8 L N 5.952 126.832 121.223 -0.572 0.000 2.289 8 L HA 0.586 4.926 4.340 -0.000 0.000 0.285 8 L C -0.689 175.818 176.870 -0.605 0.000 1.049 8 L CA -0.471 53.771 54.840 -0.996 0.000 0.804 8 L CB 1.335 42.328 42.059 -1.775 0.000 1.195 8 L HN 0.390 nan 8.230 nan 0.000 0.428 9 I N 3.340 123.747 120.570 -0.272 0.000 2.448 9 I HA 0.200 4.370 4.170 -0.000 0.000 0.281 9 I C 0.427 176.711 176.117 0.278 0.000 1.027 9 I CA -0.537 60.757 61.300 -0.011 0.000 1.111 9 I CB 0.944 38.864 38.000 -0.133 0.000 1.236 9 I HN 0.677 nan 8.210 nan 0.000 0.452 10 H N 3.413 122.711 119.070 0.380 0.000 2.830 10 H HA 0.165 4.721 4.556 -0.000 0.000 0.382 10 H C -0.470 174.884 175.328 0.044 0.000 1.423 10 H CA 0.001 56.086 56.048 0.062 0.000 1.464 10 H CB 0.820 30.524 29.762 -0.097 0.000 1.495 10 H HN 0.477 nan 8.280 nan 0.000 0.617 11 T N 0.147 114.725 114.554 0.040 0.000 2.897 11 T HA 0.406 4.756 4.350 -0.000 0.000 0.278 11 T C 0.834 175.774 174.700 0.401 0.000 0.981 11 T CA -0.557 61.618 62.100 0.126 0.000 0.973 11 T CB 0.163 69.010 68.868 -0.035 0.000 1.092 11 T HN 0.583 nan 8.240 nan 0.000 0.543 12 I N 0.342 121.144 120.570 0.386 0.000 2.932 12 I HA 0.178 4.348 4.170 -0.000 0.000 0.295 12 I C 1.081 177.475 176.117 0.461 0.000 1.227 12 I CA -0.609 60.912 61.300 0.368 0.000 1.429 12 I CB -0.506 37.609 38.000 0.193 0.000 1.339 12 I HN 0.900 nan 8.210 nan 0.000 0.589 13 C N 1.043 120.574 119.300 0.384 0.000 5.812 13 C HA -0.224 4.236 4.460 -0.000 0.000 0.308 13 C C 1.053 176.226 174.990 0.304 0.000 2.271 13 C CA 1.409 60.613 59.018 0.309 0.000 2.025 13 C CB -3.328 24.569 27.740 0.260 0.000 3.036 13 C HN 1.017 nan 8.230 nan 0.000 0.372 14 H N 0.054 119.278 119.070 0.255 0.000 3.039 14 H HA 0.697 5.253 4.556 -0.000 0.000 0.234 14 H C 0.819 175.947 175.328 -0.333 0.000 1.570 14 H CA 0.950 57.061 56.048 0.104 0.000 1.674 14 H CB 0.060 29.723 29.762 -0.165 0.000 1.538 14 H HN 0.652 nan 8.280 nan 0.000 0.963 15 G N -2.076 106.218 108.800 -0.843 0.000 2.619 15 G HA2 0.451 4.410 3.960 -0.000 0.000 0.305 15 G HA3 0.451 4.410 3.960 -0.000 0.000 0.305 15 G C 0.142 174.575 174.900 -0.778 0.000 1.330 15 G CA -0.191 44.333 45.100 -0.961 0.000 0.789 15 G HN 0.636 nan 8.290 nan 0.000 0.487 16 A N -0.214 122.484 122.820 -0.203 0.000 1.972 16 A HA 0.043 4.363 4.320 -0.000 0.000 0.219 16 A C 2.010 179.637 177.584 0.071 0.000 1.169 16 A CA 2.105 54.205 52.037 0.106 0.000 0.635 16 A CB -1.083 18.009 19.000 0.154 0.000 0.810 16 A HN 1.155 nan 8.150 nan 0.000 0.446 17 W N -0.529 120.813 121.300 0.070 0.000 2.303 17 W HA -0.252 4.408 4.660 -0.000 0.000 0.287 17 W C 1.301 177.884 176.519 0.106 0.000 1.213 17 W CA 1.196 58.580 57.345 0.066 0.000 1.203 17 W CB -1.039 28.409 29.460 -0.020 0.000 1.136 17 W HN 0.328 nan 8.180 nan 0.000 0.547 18 I N 0.436 120.572 120.570 -0.724 0.000 2.614 18 I HA -0.121 4.049 4.170 -0.000 0.000 0.258 18 I C 1.303 177.108 176.117 -0.521 0.000 1.189 18 I CA 0.769 61.625 61.300 -0.739 0.000 1.462 18 I CB -0.678 36.586 38.000 -1.226 0.000 1.092 18 I HN 0.008 nan 8.210 nan 0.000 0.442 19 W N 0.481 121.723 121.300 -0.096 0.000 3.388 19 W HA 0.122 4.782 4.660 -0.000 0.000 0.324 19 W C 2.188 178.700 176.519 -0.012 0.000 1.250 19 W CA 0.082 57.371 57.345 -0.093 0.000 1.809 19 W CB -0.657 28.735 29.460 -0.114 0.000 1.083 19 W HN 0.291 nan 8.180 nan 0.000 0.685 20 H N -0.105 119.063 119.070 0.165 0.000 2.521 20 H HA 0.025 4.581 4.556 -0.000 0.000 0.286 20 H C 1.201 176.598 175.328 0.115 0.000 1.034 20 H CA 1.068 57.205 56.048 0.148 0.000 1.278 20 H CB 0.010 29.864 29.762 0.153 0.000 1.386 20 H HN 0.226 nan 8.280 nan 0.000 0.567 21 K N -0.025 120.175 120.400 -0.332 0.000 2.244 21 K HA 0.045 4.365 4.320 -0.000 0.000 0.200 21 K C 2.227 178.792 176.600 -0.058 0.000 1.052 21 K CA 0.281 56.434 56.287 -0.225 0.000 0.980 21 K CB 0.173 32.499 32.500 -0.290 0.000 0.838 21 K HN 0.127 nan 8.250 nan 0.000 0.481 22 L N 2.491 123.717 121.223 0.005 0.000 2.072 22 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 22 L C 2.386 179.262 176.870 0.008 0.000 1.079 22 L CA 1.773 56.634 54.840 0.035 0.000 0.752 22 L CB -0.335 41.812 42.059 0.147 0.000 0.906 22 L HN 0.000 nan 8.230 nan 0.000 0.436 23 K N -0.050 120.377 120.400 0.046 0.000 2.044 23 K HA -0.143 4.176 4.320 -0.000 0.000 0.210 23 K C -0.622 175.990 176.600 0.019 0.000 1.049 23 K CA 1.989 58.284 56.287 0.014 0.000 0.927 23 K CB -1.110 31.422 32.500 0.054 0.000 0.713 23 K HN 0.315 nan 8.250 nan 0.000 0.443 24 P HA -0.156 nan 4.420 nan 0.000 0.217 24 P C 1.033 178.345 177.300 0.019 0.000 1.150 24 P CA 1.845 64.962 63.100 0.029 0.000 0.832 24 P CB -0.054 31.668 31.700 0.037 0.000 0.787 25 A N 0.545 123.370 122.820 0.007 0.000 1.865 25 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 25 A C 2.460 180.053 177.584 0.016 0.000 1.191 25 A CA 1.701 53.740 52.037 0.004 0.000 0.623 25 A CB -1.666 17.327 19.000 -0.012 0.000 0.826 25 A HN 0.138 nan 8.150 nan 0.000 0.444 26 L N -0.888 120.335 121.223 -0.000 0.000 2.093 26 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 26 L C 2.530 179.485 176.870 0.142 0.000 1.085 26 L CA 1.466 56.343 54.840 0.061 0.000 0.755 26 L CB -0.566 41.434 42.059 -0.099 0.000 0.904 26 L HN 0.472 nan 8.230 nan 0.000 0.435 27 E N -0.058 120.185 120.200 0.073 0.000 2.204 27 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 27 E C 2.260 178.874 176.600 0.023 0.000 0.989 27 E CA 0.545 56.979 56.400 0.056 0.000 0.824 27 E CB 0.005 29.728 29.700 0.038 0.000 0.756 27 E HN 0.402 nan 8.360 nan 0.000 0.477 28 R N 0.418 120.931 120.500 0.021 0.000 2.159 28 R HA -0.069 4.270 4.340 -0.000 0.000 0.237 28 R C 1.821 178.113 176.300 -0.013 0.000 1.131 28 R CA 1.099 57.202 56.100 0.005 0.000 0.982 28 R CB -0.086 30.221 30.300 0.010 0.000 0.868 28 R HN 0.035 nan 8.270 nan 0.000 0.453 29 A N -0.323 122.486 122.820 -0.019 0.000 2.337 29 A HA 0.312 4.632 4.320 -0.000 0.000 0.227 29 A C 1.205 178.627 177.584 -0.271 0.000 1.259 29 A CA 0.565 52.544 52.037 -0.097 0.000 0.870 29 A CB 0.142 19.128 19.000 -0.023 0.000 0.927 29 A HN 0.419 nan 8.150 nan 0.000 0.497 30 G N -1.097 107.593 108.800 -0.184 0.000 2.175 30 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.244 30 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.244 30 G C 0.131 174.932 174.900 -0.165 0.000 0.982 30 G CA 0.162 45.157 45.100 -0.176 0.000 0.641 30 G HN 0.639 nan 8.290 nan 0.000 0.527 31 H N 0.179 119.299 119.070 0.084 0.000 2.607 31 H HA 0.535 5.091 4.556 -0.000 0.000 0.367 31 H C 0.516 175.890 175.328 0.077 0.000 1.181 31 H CA 0.430 56.560 56.048 0.137 0.000 1.402 31 H CB 1.553 31.511 29.762 0.327 0.000 1.474 31 H HN 0.273 nan 8.280 nan 0.000 0.596 32 K N 1.251 121.759 120.400 0.180 0.000 2.183 32 K HA 0.384 4.703 4.320 -0.000 0.000 0.274 32 K C -1.505 175.148 176.600 0.088 0.000 1.009 32 K CA -0.551 55.727 56.287 -0.015 0.000 0.888 32 K CB 0.677 33.021 32.500 -0.260 0.000 1.078 32 K HN 0.279 nan 8.250 nan 0.000 0.459 33 V N 3.626 123.576 119.914 0.061 0.000 2.638 33 V HA 0.471 4.591 4.120 -0.000 0.000 0.306 33 V C -0.818 175.308 176.094 0.054 0.000 1.052 33 V CA -0.829 61.535 62.300 0.107 0.000 0.885 33 V CB 2.157 34.005 31.823 0.042 0.000 0.999 33 V HN 0.894 nan 8.190 nan 0.000 0.424 34 T N 4.029 118.612 114.554 0.048 0.000 2.815 34 T HA 0.683 5.033 4.350 -0.000 0.000 0.289 34 T C -0.113 174.457 174.700 -0.217 0.000 1.000 34 T CA -0.268 61.789 62.100 -0.071 0.000 0.958 34 T CB 1.422 70.201 68.868 -0.147 0.000 0.944 34 T HN 0.916 nan 8.240 nan 0.000 0.442 35 A N 4.650 127.375 122.820 -0.157 0.000 2.273 35 A HA 0.770 5.089 4.320 -0.000 0.000 0.315 35 A C -0.418 177.121 177.584 -0.075 0.000 1.256 35 A CA -0.620 51.323 52.037 -0.156 0.000 0.851 35 A CB 0.273 19.262 19.000 -0.019 0.000 1.172 35 A HN 0.835 nan 8.150 nan 0.000 0.508 36 L N 2.033 123.200 121.223 -0.094 0.000 2.325 36 L HA 0.403 4.743 4.340 -0.000 0.000 0.278 36 L C -0.570 176.365 176.870 0.108 0.000 1.023 36 L CA -0.995 53.816 54.840 -0.047 0.000 0.811 36 L CB 1.642 43.603 42.059 -0.163 0.000 1.249 36 L HN 0.561 nan 8.230 nan 0.000 0.431 37 D N 2.645 123.107 120.400 0.104 0.000 2.264 37 D HA 0.331 4.971 4.640 -0.000 0.000 0.250 37 D C 0.134 176.527 176.300 0.155 0.000 1.113 37 D CA -0.230 53.874 54.000 0.175 0.000 0.871 37 D CB 1.484 42.342 40.800 0.095 0.000 1.167 37 D HN 0.183 nan 8.370 nan 0.000 0.447 38 M N 0.774 120.546 119.600 0.287 0.000 2.219 38 M HA 0.360 4.839 4.480 -0.000 0.000 0.280 38 M C 0.551 176.836 176.300 -0.025 0.000 1.189 38 M CA -0.837 54.379 55.300 -0.140 0.000 1.010 38 M CB 0.113 32.281 32.600 -0.720 0.000 1.422 38 M HN 0.327 nan 8.290 nan 0.000 0.504 39 A N 0.736 123.495 122.820 -0.103 0.000 2.531 39 A HA 0.415 4.735 4.320 -0.000 0.000 0.236 39 A C 0.972 178.689 177.584 0.221 0.000 1.062 39 A CA 0.484 52.566 52.037 0.076 0.000 0.760 39 A CB -0.619 18.438 19.000 0.094 0.000 0.995 39 A HN 1.517 nan 8.150 nan 0.000 0.501 40 A N 1.783 124.703 122.820 0.167 0.000 2.771 40 A HA -0.064 4.256 4.320 -0.000 0.000 0.294 40 A C 0.640 178.344 177.584 0.201 0.000 1.500 40 A CA 1.309 53.445 52.037 0.165 0.000 0.829 40 A CB -2.288 16.817 19.000 0.174 0.000 0.998 40 A HN 1.627 nan 8.150 nan 0.000 0.526 41 S N -1.934 113.890 115.700 0.206 0.000 2.570 41 S HA 0.814 5.284 4.470 -0.000 0.000 0.286 41 S C 1.133 175.794 174.600 0.103 0.000 1.099 41 S CA 0.194 58.514 58.200 0.201 0.000 0.913 41 S CB 1.766 65.179 63.200 0.354 0.000 1.085 41 S HN 2.344 nan 8.310 nan 0.000 0.480 42 G N 1.971 110.834 108.800 0.105 0.000 2.651 42 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.315 42 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.315 42 G C 0.534 175.497 174.900 0.105 0.000 1.258 42 G CA 0.728 45.931 45.100 0.171 0.000 1.002 42 G HN 1.321 nan 8.290 nan 0.000 0.551 43 I N -0.545 120.076 120.570 0.085 0.000 3.891 43 I HA 0.451 4.621 4.170 -0.000 0.000 0.331 43 I C 0.412 176.556 176.117 0.046 0.000 1.406 43 I CA 0.230 61.559 61.300 0.049 0.000 1.139 43 I CB -0.000 38.020 38.000 0.035 0.000 1.056 43 I HN 0.315 nan 8.210 nan 0.000 0.399 44 D N 3.775 124.211 120.400 0.060 0.000 2.493 44 D HA 0.041 4.681 4.640 -0.000 0.000 0.240 44 D C -1.021 175.305 176.300 0.044 0.000 1.142 44 D CA -1.099 52.934 54.000 0.055 0.000 0.872 44 D CB 1.049 41.893 40.800 0.073 0.000 1.173 44 D HN 0.150 nan 8.370 nan 0.000 0.467 45 P HA -0.032 nan 4.420 nan 0.000 0.241 45 P C -0.113 177.199 177.300 0.020 0.000 1.191 45 P CA 0.343 63.456 63.100 0.021 0.000 0.771 45 P CB 0.380 32.090 31.700 0.016 0.000 0.929 46 R N 0.368 120.887 120.500 0.031 0.000 2.582 46 R HA 0.245 4.585 4.340 -0.000 0.000 0.271 46 R C 0.740 177.054 176.300 0.024 0.000 1.078 46 R CA -0.286 55.831 56.100 0.028 0.000 1.127 46 R CB 0.391 30.718 30.300 0.046 0.000 1.038 46 R HN 0.114 nan 8.270 nan 0.000 0.500 47 Q N 1.512 121.309 119.800 -0.005 0.000 2.214 47 Q HA 0.082 4.422 4.340 -0.000 0.000 0.251 47 Q C 0.932 176.910 176.000 -0.036 0.000 0.936 47 Q CA -0.341 55.443 55.803 -0.032 0.000 0.894 47 Q CB 1.637 30.330 28.738 -0.075 0.000 1.252 47 Q HN 0.519 nan 8.270 nan 0.000 0.448 48 I N 1.760 122.311 120.570 -0.033 0.000 2.454 48 I HA -0.240 3.929 4.170 -0.000 0.000 0.254 48 I C 1.137 177.144 176.117 -0.183 0.000 1.156 48 I CA 1.573 62.883 61.300 0.017 0.000 1.433 48 I CB 0.156 38.195 38.000 0.067 0.000 1.082 48 I HN 0.595 nan 8.210 nan 0.000 0.432 49 E N 0.199 120.095 120.200 -0.505 0.000 2.418 49 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 49 E C 1.665 177.858 176.600 -0.679 0.000 1.026 49 E CA 0.824 56.484 56.400 -1.233 0.000 0.862 49 E CB -0.242 28.924 29.700 -0.891 0.000 0.799 49 E HN 0.759 nan 8.360 nan 0.000 0.518 50 Q N 0.067 119.727 119.800 -0.234 0.000 2.247 50 Q HA 0.110 4.450 4.340 -0.000 0.000 0.204 50 Q C -0.050 175.996 176.000 0.077 0.000 0.872 50 Q CA -0.045 55.727 55.803 -0.052 0.000 0.951 50 Q CB 0.463 29.184 28.738 -0.028 0.000 1.099 50 Q HN 0.078 nan 8.270 nan 0.000 0.501 51 I N 2.034 122.709 120.570 0.174 0.000 2.359 51 I HA 0.195 4.364 4.170 -0.000 0.000 0.294 51 I C 0.002 176.368 176.117 0.414 0.000 0.987 51 I CA -0.707 60.748 61.300 0.258 0.000 1.225 51 I CB 1.313 39.516 38.000 0.339 0.000 1.366 51 I HN 0.198 nan 8.210 nan 0.000 0.466 52 N N 2.623 121.434 118.700 0.185 0.000 2.197 52 N HA 0.070 4.810 4.740 -0.000 0.000 0.201 52 N C -0.167 175.347 175.510 0.006 0.000 1.148 52 N CA -0.131 53.058 53.050 0.231 0.000 0.883 52 N CB 0.636 39.224 38.487 0.167 0.000 1.012 52 N HN 0.735 nan 8.380 nan 0.000 0.507 53 S N -1.907 113.495 115.700 -0.497 0.000 2.636 53 S HA 0.278 4.748 4.470 -0.000 0.000 0.268 53 S C -0.186 173.828 174.600 -0.976 0.000 1.159 53 S CA -0.841 56.985 58.200 -0.623 0.000 0.815 53 S CB 0.352 63.467 63.200 -0.142 0.000 1.130 53 S HN -0.038 nan 8.310 nan 0.000 0.471 54 F N 1.283 120.894 119.950 -0.565 0.000 2.325 54 F HA 0.092 4.619 4.527 -0.000 0.000 0.299 54 F C 1.581 177.398 175.800 0.028 0.000 1.090 54 F CA 1.601 59.513 58.000 -0.147 0.000 1.392 54 F CB -0.223 38.861 39.000 0.140 0.000 1.053 54 F HN 0.713 nan 8.300 nan 0.000 0.521 55 D N -0.178 120.321 120.400 0.166 0.000 2.144 55 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 55 D C 2.055 178.384 176.300 0.048 0.000 0.978 55 D CA 1.338 55.422 54.000 0.139 0.000 0.833 55 D CB -0.158 40.709 40.800 0.111 0.000 0.961 55 D HN 0.352 nan 8.370 nan 0.000 0.470 56 E N -0.500 119.686 120.200 -0.023 0.000 2.106 56 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 56 E C 1.750 178.338 176.600 -0.020 0.000 0.984 56 E CA 0.535 56.921 56.400 -0.024 0.000 0.806 56 E CB -0.192 29.485 29.700 -0.038 0.000 0.750 56 E HN 0.388 nan 8.360 nan 0.000 0.458 57 Y N 1.719 121.881 120.300 -0.229 0.000 2.193 57 Y HA -0.222 4.328 4.550 -0.000 0.000 0.285 57 Y C 1.996 177.813 175.900 -0.138 0.000 1.166 57 Y CA 1.551 59.524 58.100 -0.213 0.000 1.181 57 Y CB -0.141 38.058 38.460 -0.434 0.000 0.976 57 Y HN -0.134 nan 8.280 nan 0.000 0.520 58 S N 0.752 116.310 115.700 -0.236 0.000 2.607 58 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 58 S C 1.765 176.295 174.600 -0.117 0.000 0.969 58 S CA 0.571 58.644 58.200 -0.212 0.000 0.927 58 S CB -0.306 62.897 63.200 0.005 0.000 0.772 58 S HN 0.549 nan 8.310 nan 0.000 0.533 59 E N 2.577 122.729 120.200 -0.081 0.000 2.070 59 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 59 E C -1.152 175.437 176.600 -0.017 0.000 1.004 59 E CA 1.726 58.116 56.400 -0.017 0.000 0.805 59 E CB -1.268 28.431 29.700 -0.003 0.000 0.744 59 E HN 0.315 nan 8.360 nan 0.000 0.451 60 P HA -0.152 nan 4.420 nan 0.000 0.216 60 P C 1.700 178.996 177.300 -0.006 0.000 1.150 60 P CA 1.116 64.203 63.100 -0.023 0.000 0.843 60 P CB -0.180 31.491 31.700 -0.049 0.000 0.787 61 L N -1.083 120.111 121.223 -0.048 0.000 2.044 61 L HA -0.081 4.259 4.340 -0.000 0.000 0.205 61 L C 2.090 178.984 176.870 0.040 0.000 1.075 61 L CA 1.739 56.566 54.840 -0.022 0.000 0.747 61 L CB -1.318 40.701 42.059 -0.066 0.000 0.903 61 L HN -0.122 nan 8.230 nan 0.000 0.435 62 L N -1.274 119.979 121.223 0.050 0.000 2.093 62 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 62 L C 2.293 179.169 176.870 0.010 0.000 1.085 62 L CA 1.463 56.361 54.840 0.096 0.000 0.755 62 L CB -1.202 40.980 42.059 0.206 0.000 0.904 62 L HN 0.250 nan 8.230 nan 0.000 0.435 63 T N 0.053 114.629 114.554 0.036 0.000 2.746 63 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 63 T C 1.622 176.304 174.700 -0.031 0.000 1.039 63 T CA 1.464 63.575 62.100 0.017 0.000 1.142 63 T CB -0.386 68.506 68.868 0.040 0.000 0.866 63 T HN 0.249 nan 8.240 nan 0.000 0.444 64 F N 1.763 121.638 119.950 -0.125 0.000 2.095 64 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 64 F C 1.917 177.580 175.800 -0.228 0.000 1.104 64 F CA 1.294 59.210 58.000 -0.140 0.000 1.232 64 F CB -0.481 38.443 39.000 -0.127 0.000 0.987 64 F HN 0.042 nan 8.300 nan 0.000 0.475 65 L N -0.015 121.006 121.223 -0.336 0.000 2.093 65 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 65 L C 2.429 178.814 176.870 -0.808 0.000 1.085 65 L CA 1.562 56.001 54.840 -0.667 0.000 0.755 65 L CB -0.732 40.800 42.059 -0.879 0.000 0.904 65 L HN 0.177 nan 8.230 nan 0.000 0.435 66 E N 1.020 120.828 120.200 -0.652 0.000 2.085 66 E HA -0.233 4.116 4.350 -0.000 0.000 0.194 66 E C 1.886 178.367 176.600 -0.198 0.000 0.994 66 E CA 1.581 57.830 56.400 -0.252 0.000 0.801 66 E CB 0.041 29.733 29.700 -0.014 0.000 0.743 66 E HN 0.295 nan 8.360 nan 0.000 0.453 67 K N -0.264 119.978 120.400 -0.264 0.000 2.426 67 K HA 0.142 4.462 4.320 -0.000 0.000 0.193 67 K C 0.213 176.637 176.600 -0.295 0.000 1.028 67 K CA -0.245 55.905 56.287 -0.229 0.000 1.047 67 K CB 0.126 32.506 32.500 -0.201 0.000 0.821 67 K HN 0.164 nan 8.250 nan 0.000 0.513 68 L N 3.270 124.238 121.223 -0.426 0.000 2.540 68 L HA 0.025 4.365 4.340 -0.000 0.000 0.276 68 L C -2.129 174.619 176.870 -0.202 0.000 1.212 68 L CA -1.554 53.050 54.840 -0.393 0.000 0.893 68 L CB 0.312 42.131 42.059 -0.399 0.000 1.138 68 L HN -0.110 nan 8.230 nan 0.000 0.491 69 P HA -0.062 nan 4.420 nan 0.000 0.266 69 P C -0.773 176.490 177.300 -0.063 0.000 1.195 69 P CA -0.111 62.941 63.100 -0.080 0.000 0.768 69 P CB 0.342 32.009 31.700 -0.056 0.000 0.838 70 Q N 2.055 121.829 119.800 -0.043 0.000 2.269 70 Q HA 0.088 4.428 4.340 -0.000 0.000 0.300 70 Q C 1.106 177.094 176.000 -0.021 0.000 1.070 70 Q CA 1.331 57.119 55.803 -0.026 0.000 0.957 70 Q CB -0.642 28.086 28.738 -0.016 0.000 1.131 70 Q HN 0.848 nan 8.270 nan 0.000 0.377 71 G N 3.327 112.118 108.800 -0.016 0.000 2.217 71 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.246 71 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.246 71 G C -0.303 174.589 174.900 -0.014 0.000 0.990 71 G CA 0.250 45.344 45.100 -0.011 0.000 0.627 71 G HN 0.658 nan 8.290 nan 0.000 0.522 72 E N 0.867 121.053 120.200 -0.023 0.000 2.301 72 E HA 0.549 4.899 4.350 -0.000 0.000 0.275 72 E C -0.042 176.538 176.600 -0.033 0.000 1.030 72 E CA -0.119 56.270 56.400 -0.018 0.000 0.852 72 E CB 0.976 30.669 29.700 -0.011 0.000 1.060 72 E HN 0.290 nan 8.360 nan 0.000 0.401 73 K N 1.300 121.683 120.400 -0.029 0.000 2.259 73 K HA 0.474 4.794 4.320 -0.000 0.000 0.249 73 K C -0.646 175.905 176.600 -0.081 0.000 0.942 73 K CA -0.769 55.490 56.287 -0.048 0.000 0.816 73 K CB 2.000 34.480 32.500 -0.034 0.000 1.155 73 K HN 0.337 nan 8.250 nan 0.000 0.428 74 V N -0.764 119.080 119.914 -0.117 0.000 3.046 74 V HA 0.621 4.741 4.120 -0.000 0.000 0.316 74 V C -0.403 175.581 176.094 -0.182 0.000 1.104 74 V CA -1.108 61.077 62.300 -0.192 0.000 1.006 74 V CB 1.585 33.263 31.823 -0.243 0.000 1.058 74 V HN 0.632 nan 8.190 nan 0.000 0.440 75 I N 2.590 123.009 120.570 -0.253 0.000 2.330 75 I HA 0.446 4.616 4.170 -0.000 0.000 0.289 75 I C -0.422 175.623 176.117 -0.120 0.000 1.001 75 I CA -0.306 60.886 61.300 -0.180 0.000 1.193 75 I CB 1.392 39.234 38.000 -0.264 0.000 1.345 75 I HN 0.488 nan 8.210 nan 0.000 0.461 76 I N 7.136 127.630 120.570 -0.127 0.000 2.325 76 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 76 I C -0.342 175.654 176.117 -0.201 0.000 1.019 76 I CA -0.596 60.601 61.300 -0.172 0.000 1.302 76 I CB 1.141 39.045 38.000 -0.161 0.000 1.401 76 I HN 0.197 nan 8.210 nan 0.000 0.485 77 V N 5.576 125.341 119.914 -0.248 0.000 2.384 77 V HA 0.668 4.788 4.120 -0.000 0.000 0.287 77 V C 0.478 176.413 176.094 -0.266 0.000 1.020 77 V CA -0.473 61.666 62.300 -0.269 0.000 0.850 77 V CB 1.386 33.008 31.823 -0.334 0.000 0.987 77 V HN 0.905 nan 8.190 nan 0.000 0.436 78 G N 3.668 112.358 108.800 -0.183 0.000 2.590 78 G HA2 0.716 4.676 3.960 -0.000 0.000 0.310 78 G HA3 0.716 4.676 3.960 -0.000 0.000 0.310 78 G C -0.859 174.061 174.900 0.033 0.000 1.347 78 G CA -0.577 44.483 45.100 -0.066 0.000 0.963 78 G HN 0.815 nan 8.290 nan 0.000 0.494 79 E N 1.446 121.680 120.200 0.056 0.000 2.202 79 E HA 0.660 5.010 4.350 -0.000 0.000 0.272 79 E C 0.847 177.399 176.600 -0.080 0.000 0.951 79 E CA -0.091 56.258 56.400 -0.085 0.000 0.813 79 E CB 1.893 31.331 29.700 -0.437 0.000 1.151 79 E HN 0.521 nan 8.360 nan 0.000 0.398 80 S N 1.637 117.241 115.700 -0.160 0.000 4.157 80 S HA -0.385 4.085 4.470 -0.000 0.000 0.538 80 S C 1.332 176.061 174.600 0.215 0.000 1.820 80 S CA 1.697 59.783 58.200 -0.189 0.000 4.198 80 S CB -1.593 61.502 63.200 -0.175 0.000 0.638 80 S HN 0.835 nan 8.310 nan 0.000 0.457 81 C N 2.814 122.290 119.300 0.293 0.000 2.456 81 C HA 0.408 4.868 4.460 -0.000 0.000 0.279 81 C C 2.845 178.055 174.990 0.367 0.000 1.427 81 C CA 0.748 59.999 59.018 0.389 0.000 1.778 81 C CB -1.854 26.169 27.740 0.472 0.000 1.842 81 C HN 0.781 nan 8.230 nan 0.000 0.531 82 A N 0.861 123.840 122.820 0.265 0.000 2.225 82 A HA 0.102 4.422 4.320 -0.000 0.000 0.215 82 A C 2.282 179.972 177.584 0.176 0.000 1.164 82 A CA 1.518 53.685 52.037 0.216 0.000 0.710 82 A CB -0.789 18.261 19.000 0.083 0.000 0.780 82 A HN 0.565 nan 8.150 nan 0.000 0.473 83 G N 0.057 109.010 108.800 0.255 0.000 2.450 83 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 83 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 83 G C 1.433 176.449 174.900 0.193 0.000 1.130 83 G CA 1.056 46.384 45.100 0.381 0.000 0.760 83 G HN 0.486 nan 8.290 nan 0.000 0.557 84 L N 0.455 121.752 121.223 0.123 0.000 2.141 84 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 84 L C 2.664 179.582 176.870 0.080 0.000 1.094 84 L CA 0.638 55.460 54.840 -0.030 0.000 0.763 84 L CB -0.294 41.577 42.059 -0.314 0.000 0.908 84 L HN 0.176 nan 8.230 nan 0.000 0.437 85 N N 0.277 119.137 118.700 0.266 0.000 2.142 85 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 85 N C 1.943 177.468 175.510 0.025 0.000 1.023 85 N CA 1.384 54.553 53.050 0.200 0.000 0.852 85 N CB -0.079 38.490 38.487 0.137 0.000 0.998 85 N HN 0.352 nan 8.380 nan 0.000 0.424 86 I N 1.489 122.035 120.570 -0.040 0.000 2.179 86 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 86 I C 2.484 178.517 176.117 -0.139 0.000 1.088 86 I CA 0.978 62.227 61.300 -0.086 0.000 1.357 86 I CB -0.329 37.563 38.000 -0.179 0.000 1.051 86 I HN 0.062 nan 8.210 nan 0.000 0.409 87 A N 1.066 123.606 122.820 -0.468 0.000 1.877 87 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 87 A C 2.293 179.490 177.584 -0.646 0.000 1.186 87 A CA 1.478 52.823 52.037 -1.152 0.000 0.620 87 A CB -0.829 16.791 19.000 -2.299 0.000 0.822 87 A HN 0.364 nan 8.150 nan 0.000 0.443 88 I N -0.214 120.184 120.570 -0.288 0.000 2.163 88 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 88 I C 2.978 179.158 176.117 0.105 0.000 1.085 88 I CA 1.278 62.647 61.300 0.114 0.000 1.347 88 I CB -0.352 37.783 38.000 0.226 0.000 1.044 88 I HN 0.369 nan 8.210 nan 0.000 0.408 89 A N 0.491 123.365 122.820 0.090 0.000 1.930 89 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 89 A C 2.487 180.189 177.584 0.196 0.000 1.175 89 A CA 1.695 53.839 52.037 0.178 0.000 0.627 89 A CB -0.740 18.338 19.000 0.130 0.000 0.815 89 A HN 0.446 nan 8.150 nan 0.000 0.443 90 A N -0.430 122.467 122.820 0.129 0.000 2.014 90 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 90 A C 1.687 179.360 177.584 0.149 0.000 1.163 90 A CA 1.672 53.805 52.037 0.161 0.000 0.652 90 A CB -0.417 18.728 19.000 0.241 0.000 0.808 90 A HN 0.402 nan 8.150 nan 0.000 0.449 91 D N -0.556 119.926 120.400 0.138 0.000 2.269 91 D HA -0.043 4.597 4.640 -0.000 0.000 0.208 91 D C 2.130 178.444 176.300 0.023 0.000 0.963 91 D CA 0.817 54.892 54.000 0.125 0.000 0.864 91 D CB -0.090 40.822 40.800 0.187 0.000 0.936 91 D HN 0.467 nan 8.370 nan 0.000 0.505 92 R N -1.126 119.346 120.500 -0.046 0.000 2.206 92 R HA 0.069 4.409 4.340 -0.000 0.000 0.198 92 R C 0.410 176.355 176.300 -0.593 0.000 0.986 92 R CA 0.434 56.334 56.100 -0.335 0.000 1.029 92 R CB 0.470 30.499 30.300 -0.452 0.000 0.966 92 R HN 0.191 nan 8.270 nan 0.000 0.487 93 Y N -0.740 119.582 120.300 0.038 0.000 2.658 93 Y HA 0.133 4.683 4.550 -0.000 0.000 0.273 93 Y C 1.010 176.921 175.900 0.019 0.000 0.992 93 Y CA -0.613 57.498 58.100 0.019 0.000 1.105 93 Y CB 0.632 39.097 38.460 0.009 0.000 1.188 93 Y HN -0.220 nan 8.280 nan 0.000 0.616 94 V N 0.494 120.473 119.914 0.108 0.000 2.439 94 V HA -0.287 3.833 4.120 -0.000 0.000 0.253 94 V C 1.315 177.448 176.094 0.065 0.000 1.074 94 V CA 2.598 64.948 62.300 0.084 0.000 1.076 94 V CB 0.115 31.973 31.823 0.058 0.000 0.664 94 V HN 0.463 nan 8.190 nan 0.000 0.461 95 D N -0.778 119.662 120.400 0.066 0.000 2.340 95 D HA 0.019 4.659 4.640 -0.000 0.000 0.220 95 D C 1.724 178.047 176.300 0.039 0.000 1.039 95 D CA 0.427 54.453 54.000 0.043 0.000 0.866 95 D CB 0.078 40.899 40.800 0.035 0.000 0.913 95 D HN 0.540 nan 8.370 nan 0.000 0.523 96 K N 0.066 120.500 120.400 0.058 0.000 2.358 96 K HA 0.238 4.558 4.320 -0.000 0.000 0.197 96 K C 0.455 177.051 176.600 -0.008 0.000 1.025 96 K CA 0.055 56.351 56.287 0.015 0.000 1.104 96 K CB 1.417 33.917 32.500 -0.001 0.000 0.855 96 K HN 0.059 nan 8.250 nan 0.000 0.531 97 I N 1.100 121.675 120.570 0.007 0.000 2.359 97 I HA 0.129 4.299 4.170 -0.000 0.000 0.284 97 I C 1.013 177.109 176.117 -0.034 0.000 1.018 97 I CA -0.375 60.915 61.300 -0.016 0.000 1.173 97 I CB 1.704 39.713 38.000 0.015 0.000 1.326 97 I HN 0.002 nan 8.210 nan 0.000 0.462 98 A N 5.363 128.152 122.820 -0.051 0.000 1.930 98 A HA 0.404 4.724 4.320 -0.000 0.000 0.217 98 A C 1.048 178.583 177.584 -0.081 0.000 1.175 98 A CA 1.461 53.474 52.037 -0.040 0.000 0.627 98 A CB 0.015 18.997 19.000 -0.030 0.000 0.815 98 A HN 0.803 nan 8.150 nan 0.000 0.443 99 A N -2.938 119.827 122.820 -0.090 0.000 2.583 99 A HA 0.558 4.878 4.320 -0.000 0.000 0.292 99 A C -0.143 177.399 177.584 -0.070 0.000 1.045 99 A CA -0.014 51.942 52.037 -0.135 0.000 0.672 99 A CB -0.079 18.841 19.000 -0.133 0.000 1.283 99 A HN 1.223 nan 8.150 nan 0.000 0.419 100 G N -0.114 108.662 108.800 -0.040 0.000 2.343 100 G HA2 0.598 4.558 3.960 -0.000 0.000 0.319 100 G HA3 0.598 4.558 3.960 -0.000 0.000 0.319 100 G C -0.956 173.864 174.900 -0.133 0.000 1.126 100 G CA -0.409 44.617 45.100 -0.124 0.000 0.889 100 G HN 1.154 nan 8.290 nan 0.000 0.457 101 V N 2.285 122.038 119.914 -0.269 0.000 2.448 101 V HA 0.495 4.615 4.120 -0.000 0.000 0.295 101 V C -1.009 174.904 176.094 -0.302 0.000 1.025 101 V CA -0.683 61.557 62.300 -0.100 0.000 0.859 101 V CB 1.335 33.146 31.823 -0.019 0.000 0.988 101 V HN 0.590 nan 8.190 nan 0.000 0.431 102 F N 3.774 123.754 119.950 0.050 0.000 2.402 102 F HA 0.444 4.971 4.527 -0.000 0.000 0.355 102 F C 0.267 175.997 175.800 -0.117 0.000 1.123 102 F CA -0.476 57.514 58.000 -0.016 0.000 1.021 102 F CB 1.051 40.046 39.000 -0.008 0.000 1.160 102 F HN 0.538 nan 8.300 nan 0.000 0.451 103 H N 5.400 124.432 119.070 -0.063 0.000 2.673 103 H HA 0.248 4.804 4.556 -0.000 0.000 0.293 103 H C -0.011 175.202 175.328 -0.193 0.000 1.065 103 H CA -0.589 55.394 56.048 -0.108 0.000 1.236 103 H CB 0.232 29.973 29.762 -0.036 0.000 1.389 103 H HN 0.676 nan 8.280 nan 0.000 0.481 104 N N 2.695 121.287 118.700 -0.180 0.000 2.699 104 N HA -0.230 4.510 4.740 -0.000 0.000 0.256 104 N C -0.647 174.730 175.510 -0.221 0.000 0.993 104 N CA 1.200 54.179 53.050 -0.117 0.000 0.759 104 N CB -0.815 37.580 38.487 -0.153 0.000 0.906 104 N HN 0.594 nan 8.380 nan 0.000 0.541 105 S N -0.449 115.247 115.700 -0.007 0.000 2.607 105 S HA 0.598 5.068 4.470 -0.000 0.000 0.303 105 S C -0.004 174.963 174.600 0.611 0.000 1.086 105 S CA -0.825 57.520 58.200 0.241 0.000 0.995 105 S CB 1.114 64.481 63.200 0.278 0.000 1.084 105 S HN 0.167 nan 8.310 nan 0.000 0.507 106 L N 2.824 124.486 121.223 0.732 0.000 2.525 106 L HA 0.239 4.579 4.340 -0.000 0.000 0.278 106 L C -0.169 176.960 176.870 0.432 0.000 1.218 106 L CA 0.552 55.754 54.840 0.604 0.000 0.878 106 L CB 0.208 42.558 42.059 0.484 0.000 1.127 106 L HN 0.628 nan 8.230 nan 0.000 0.492 107 L N 7.385 128.768 121.223 0.266 0.000 2.387 107 L HA 0.545 4.885 4.340 -0.000 0.000 0.259 107 L C -2.301 174.641 176.870 0.120 0.000 1.050 107 L CA -1.596 53.247 54.840 0.004 0.000 0.922 107 L CB 0.770 42.784 42.059 -0.076 0.000 1.280 107 L HN 0.411 nan 8.230 nan 0.000 0.449 108 P HA 0.208 nan 4.420 nan 0.000 0.270 108 P C -1.263 176.121 177.300 0.140 0.000 1.227 108 P CA 0.001 63.214 63.100 0.188 0.000 0.788 108 P CB 0.553 32.290 31.700 0.062 0.000 0.926 109 D N -1.981 118.429 120.400 0.016 0.000 2.727 109 D HA 0.307 4.947 4.640 -0.000 0.000 0.264 109 D C 0.456 176.710 176.300 -0.077 0.000 1.101 109 D CA -0.463 53.200 54.000 -0.560 0.000 1.122 109 D CB -0.373 40.052 40.800 -0.625 0.000 1.390 109 D HN 0.342 nan 8.370 nan 0.000 0.606 110 T N -3.320 111.125 114.554 -0.181 0.000 2.990 110 T HA 0.139 4.489 4.350 -0.000 0.000 0.250 110 T C 1.664 176.331 174.700 -0.055 0.000 1.041 110 T CA 0.179 62.296 62.100 0.028 0.000 1.010 110 T CB -0.303 68.603 68.868 0.062 0.000 1.003 110 T HN 0.152 nan 8.240 nan 0.000 0.499 111 V N 1.134 120.959 119.914 -0.148 0.000 2.488 111 V HA 0.093 4.212 4.120 -0.000 0.000 0.246 111 V C 0.976 176.809 176.094 -0.435 0.000 1.046 111 V CA 1.248 63.367 62.300 -0.301 0.000 1.053 111 V CB -0.473 31.114 31.823 -0.394 0.000 0.679 111 V HN 0.600 nan 8.190 nan 0.000 0.458 112 H N -1.707 117.228 119.070 -0.225 0.000 2.713 112 H HA 0.512 5.068 4.556 -0.000 0.000 0.340 112 H C 0.372 175.605 175.328 -0.158 0.000 1.271 112 H CA -0.230 55.633 56.048 -0.307 0.000 1.306 112 H CB 0.714 30.022 29.762 -0.756 0.000 1.839 112 H HN 0.085 nan 8.280 nan 0.000 0.627 113 S N 0.552 116.267 115.700 0.025 0.000 2.559 113 S HA -0.033 4.437 4.470 -0.000 0.000 0.282 113 S C -1.430 173.186 174.600 0.025 0.000 1.336 113 S CA -0.922 57.279 58.200 0.001 0.000 1.037 113 S CB 0.159 63.383 63.200 0.041 0.000 0.853 113 S HN 0.467 nan 8.310 nan 0.000 0.523 114 P HA -0.114 nan 4.420 nan 0.000 0.217 114 P C 1.260 178.608 177.300 0.080 0.000 1.148 114 P CA 1.541 64.577 63.100 -0.107 0.000 0.834 114 P CB -0.044 31.414 31.700 -0.403 0.000 0.783 115 S N -3.175 112.570 115.700 0.075 0.000 2.603 115 S HA -0.082 4.388 4.470 -0.000 0.000 0.220 115 S C 1.785 176.474 174.600 0.149 0.000 0.967 115 S CA -0.193 58.062 58.200 0.091 0.000 0.920 115 S CB -1.325 61.911 63.200 0.061 0.000 0.773 115 S HN 0.074 nan 8.310 nan 0.000 0.529 116 Y N 4.037 124.372 120.300 0.059 0.000 2.128 116 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 116 Y C 2.664 178.625 175.900 0.102 0.000 1.154 116 Y CA 2.174 60.309 58.100 0.060 0.000 1.149 116 Y CB -1.054 37.449 38.460 0.071 0.000 0.976 116 Y HN 0.500 nan 8.280 nan 0.000 0.505 117 T N -3.212 111.438 114.554 0.160 0.000 3.035 117 T HA -0.064 4.286 4.350 -0.000 0.000 0.268 117 T C 1.916 176.672 174.700 0.093 0.000 1.109 117 T CA 1.019 63.230 62.100 0.185 0.000 1.119 117 T CB -0.909 68.189 68.868 0.384 0.000 0.900 117 T HN 0.158 nan 8.240 nan 0.000 0.503 118 V N 1.648 121.584 119.914 0.037 0.000 2.379 118 V HA -0.117 4.003 4.120 -0.000 0.000 0.245 118 V C 2.713 178.729 176.094 -0.130 0.000 1.044 118 V CA 1.772 64.054 62.300 -0.030 0.000 1.036 118 V CB -0.680 31.148 31.823 0.008 0.000 0.664 118 V HN 0.492 nan 8.190 nan 0.000 0.453 119 E N 0.011 120.131 120.200 -0.134 0.000 2.058 119 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 119 E C 2.263 178.681 176.600 -0.304 0.000 0.997 119 E CA 1.537 57.824 56.400 -0.188 0.000 0.801 119 E CB -0.155 29.445 29.700 -0.166 0.000 0.746 119 E HN 0.394 nan 8.360 nan 0.000 0.450 120 K N 0.452 120.601 120.400 -0.418 0.000 2.057 120 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 120 K C 1.967 178.222 176.600 -0.575 0.000 1.049 120 K CA 0.689 56.658 56.287 -0.529 0.000 0.931 120 K CB -0.381 31.671 32.500 -0.747 0.000 0.714 120 K HN 0.031 nan 8.250 nan 0.000 0.440 121 L N 0.637 121.382 121.223 -0.797 0.000 2.012 121 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 121 L C 1.663 178.156 176.870 -0.629 0.000 1.073 121 L CA 1.722 55.791 54.840 -1.286 0.000 0.748 121 L CB -0.342 41.069 42.059 -1.080 0.000 0.891 121 L HN 0.171 nan 8.230 nan 0.000 0.431 122 L N -0.781 120.216 121.223 -0.378 0.000 2.201 122 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 122 L C 2.518 179.265 176.870 -0.204 0.000 1.105 122 L CA 1.264 55.978 54.840 -0.210 0.000 0.775 122 L CB -0.578 41.392 42.059 -0.148 0.000 0.913 122 L HN 0.460 nan 8.230 nan 0.000 0.440 123 E N 0.342 120.388 120.200 -0.256 0.000 2.072 123 E HA -0.186 4.164 4.350 -0.000 0.000 0.190 123 E C 2.286 178.762 176.600 -0.206 0.000 0.982 123 E CA 1.409 57.676 56.400 -0.222 0.000 0.803 123 E CB 0.176 29.723 29.700 -0.254 0.000 0.755 123 E HN 0.494 nan 8.360 nan 0.000 0.453 124 S N -0.384 115.165 115.700 -0.251 0.000 2.406 124 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 124 S C 0.731 175.289 174.600 -0.070 0.000 1.020 124 S CA 0.405 58.511 58.200 -0.157 0.000 0.965 124 S CB 0.004 63.107 63.200 -0.161 0.000 0.798 124 S HN 0.271 nan 8.310 nan 0.000 0.488 125 F N 3.384 123.189 119.950 -0.242 0.000 2.769 125 F HA 0.451 4.978 4.527 -0.000 0.000 0.358 125 F C -2.344 173.377 175.800 -0.132 0.000 1.285 125 F CA -2.066 55.839 58.000 -0.159 0.000 1.199 125 F CB 1.711 40.608 39.000 -0.171 0.000 1.558 125 F HN -0.065 nan 8.300 nan 0.000 0.583 126 P HA -0.025 nan 4.420 nan 0.000 0.231 126 P C -0.260 176.945 177.300 -0.158 0.000 1.168 126 P CA 0.755 63.752 63.100 -0.171 0.000 0.779 126 P CB 0.403 32.001 31.700 -0.169 0.000 0.844 127 D N 0.050 120.264 120.400 -0.309 0.000 2.440 127 D HA 0.417 5.057 4.640 -0.000 0.000 0.239 127 D C 0.385 176.665 176.300 -0.033 0.000 1.084 127 D CA -0.797 53.104 54.000 -0.165 0.000 0.843 127 D CB 1.100 41.784 40.800 -0.193 0.000 1.097 127 D HN -0.129 nan 8.370 nan 0.000 0.531 128 A N 4.533 127.462 122.820 0.181 0.000 2.327 128 A HA 0.199 4.518 4.320 -0.000 0.000 0.228 128 A C 1.422 179.121 177.584 0.193 0.000 1.275 128 A CA 0.227 52.444 52.037 0.301 0.000 0.875 128 A CB -0.443 18.733 19.000 0.294 0.000 0.925 128 A HN 0.785 nan 8.150 nan 0.000 0.493 129 R N -0.264 120.311 120.500 0.125 0.000 3.950 129 R HA -0.243 4.097 4.340 -0.000 0.000 0.351 129 R C 0.469 176.802 176.300 0.056 0.000 0.245 129 R CA 1.852 58.002 56.100 0.083 0.000 1.155 129 R CB -1.469 28.904 30.300 0.121 0.000 0.980 129 R HN 0.658 nan 8.270 nan 0.000 0.569 130 D N 1.830 122.257 120.400 0.046 0.000 2.319 130 D HA 0.042 4.682 4.640 -0.000 0.000 0.230 130 D C -0.116 176.149 176.300 -0.058 0.000 1.094 130 D CA 0.294 54.293 54.000 -0.002 0.000 0.856 130 D CB -0.157 40.645 40.800 0.003 0.000 0.915 130 D HN 0.220 nan 8.370 nan 0.000 0.517 131 T N 1.212 115.725 114.554 -0.068 0.000 2.930 131 T HA 0.102 4.452 4.350 -0.000 0.000 0.306 131 T C 0.280 174.739 174.700 -0.401 0.000 1.045 131 T CA 0.065 62.032 62.100 -0.222 0.000 1.134 131 T CB 1.209 69.942 68.868 -0.225 0.000 0.961 131 T HN 0.116 nan 8.240 nan 0.000 0.545 132 E N 1.180 121.101 120.200 -0.465 0.000 2.202 132 E HA 0.442 4.792 4.350 -0.000 0.000 0.272 132 E C -1.123 174.931 176.600 -0.910 0.000 0.951 132 E CA -0.638 55.429 56.400 -0.554 0.000 0.813 132 E CB 1.257 30.706 29.700 -0.418 0.000 1.151 132 E HN 0.538 nan 8.360 nan 0.000 0.398 133 Y N 0.726 120.617 120.300 -0.682 0.000 2.562 133 Y HA 0.564 5.114 4.550 -0.000 0.000 0.343 133 Y C -0.498 174.798 175.900 -1.006 0.000 1.025 133 Y CA -0.678 57.071 58.100 -0.585 0.000 1.082 133 Y CB 1.238 39.541 38.460 -0.262 0.000 1.264 133 Y HN 0.406 nan 8.280 nan 0.000 0.478 134 F N -1.170 118.888 119.950 0.179 0.000 2.711 134 F HA 0.715 5.242 4.527 -0.000 0.000 0.313 134 F C -0.478 175.388 175.800 0.110 0.000 1.141 134 F CA -1.085 56.986 58.000 0.118 0.000 0.941 134 F CB 2.130 41.190 39.000 0.099 0.000 1.349 134 F HN 0.371 nan 8.300 nan 0.000 0.464 135 T N -0.816 113.916 114.554 0.297 0.000 2.883 135 T HA 0.847 5.197 4.350 -0.000 0.000 0.301 135 T C -1.245 173.603 174.700 0.247 0.000 1.158 135 T CA -0.801 61.396 62.100 0.162 0.000 1.007 135 T CB 2.208 71.102 68.868 0.043 0.000 1.186 135 T HN 0.758 nan 8.240 nan 0.000 0.499 136 F N -1.437 118.554 119.950 0.068 0.000 2.664 136 F HA 0.838 5.365 4.527 -0.000 0.000 0.317 136 F C -0.843 174.992 175.800 0.059 0.000 1.108 136 F CA -1.166 56.870 58.000 0.060 0.000 0.957 136 F CB 1.072 40.105 39.000 0.056 0.000 1.365 136 F HN 0.586 nan 8.300 nan 0.000 0.475 137 T N 2.414 117.100 114.554 0.220 0.000 2.829 137 T HA 0.340 4.690 4.350 -0.000 0.000 0.282 137 T C -0.209 174.638 174.700 0.245 0.000 0.990 137 T CA -0.718 61.439 62.100 0.094 0.000 1.028 137 T CB 0.850 69.777 68.868 0.098 0.000 0.951 137 T HN 0.798 nan 8.240 nan 0.000 0.460 138 N N 2.543 121.323 118.700 0.134 0.000 2.418 138 N HA 0.187 4.927 4.740 -0.000 0.000 0.283 138 N C 1.333 176.954 175.510 0.186 0.000 1.267 138 N CA -1.150 52.062 53.050 0.271 0.000 0.975 138 N CB 0.232 38.854 38.487 0.225 0.000 1.167 138 N HN 0.685 nan 8.380 nan 0.000 0.581 139 I N -3.915 116.759 120.570 0.172 0.000 2.756 139 I HA -0.062 4.107 4.170 -0.000 0.000 0.262 139 I C 0.762 176.931 176.117 0.087 0.000 1.225 139 I CA 1.237 62.608 61.300 0.118 0.000 1.472 139 I CB -0.792 37.268 38.000 0.100 0.000 1.094 139 I HN 0.587 nan 8.210 nan 0.000 0.454 140 T N -2.272 112.332 114.554 0.083 0.000 3.186 140 T HA 0.569 4.919 4.350 -0.000 0.000 0.257 140 T C 1.347 176.078 174.700 0.052 0.000 1.029 140 T CA 0.151 62.287 62.100 0.060 0.000 0.916 140 T CB 0.458 69.358 68.868 0.054 0.000 1.041 140 T HN 0.658 nan 8.240 nan 0.000 0.562 141 G N 1.424 110.259 108.800 0.057 0.000 2.213 141 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.236 141 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.236 141 G C -0.186 174.729 174.900 0.025 0.000 0.991 141 G CA -0.241 44.884 45.100 0.042 0.000 0.629 141 G HN 0.638 nan 8.290 nan 0.000 0.517 142 E N 1.169 121.382 120.200 0.022 0.000 2.383 142 E HA 0.442 4.792 4.350 -0.000 0.000 0.264 142 E C -0.066 176.499 176.600 -0.057 0.000 1.050 142 E CA 0.270 56.667 56.400 -0.005 0.000 0.896 142 E CB 0.616 30.325 29.700 0.015 0.000 0.982 142 E HN 0.118 nan 8.360 nan 0.000 0.424 143 T N 3.584 118.090 114.554 -0.080 0.000 2.749 143 T HA 0.248 4.598 4.350 -0.000 0.000 0.295 143 T C 0.013 174.574 174.700 -0.233 0.000 0.936 143 T CA -0.452 61.562 62.100 -0.144 0.000 1.060 143 T CB 0.198 69.016 68.868 -0.084 0.000 0.904 143 T HN 0.207 nan 8.240 nan 0.000 0.500 144 I N 3.396 123.680 120.570 -0.477 0.000 2.412 144 I HA 0.296 4.466 4.170 -0.000 0.000 0.296 144 I C 0.733 176.601 176.117 -0.414 0.000 0.987 144 I CA -0.618 60.343 61.300 -0.565 0.000 1.180 144 I CB 1.524 38.864 38.000 -1.100 0.000 1.340 144 I HN 0.510 nan 8.210 nan 0.000 0.455 145 T N 5.123 119.535 114.554 -0.237 0.000 2.799 145 T HA 0.504 4.854 4.350 -0.000 0.000 0.286 145 T C 0.482 175.183 174.700 0.002 0.000 0.973 145 T CA -0.442 61.617 62.100 -0.068 0.000 1.035 145 T CB 1.140 69.977 68.868 -0.053 0.000 0.932 145 T HN 0.761 nan 8.240 nan 0.000 0.469 146 T N 0.913 115.577 114.554 0.183 0.000 2.949 146 T HA 0.846 5.196 4.350 -0.000 0.000 0.287 146 T C -0.313 174.587 174.700 0.333 0.000 1.034 146 T CA -1.108 61.132 62.100 0.233 0.000 1.018 146 T CB 1.528 70.576 68.868 0.300 0.000 1.135 146 T HN 0.651 nan 8.240 nan 0.000 0.532 147 M N -0.120 119.632 119.600 0.254 0.000 2.575 147 M HA 0.633 5.113 4.480 -0.000 0.000 0.284 147 M C -1.920 174.485 176.300 0.176 0.000 1.253 147 M CA -0.934 54.434 55.300 0.114 0.000 0.861 147 M CB 2.492 35.038 32.600 -0.090 0.000 1.733 147 M HN 0.788 nan 8.290 nan 0.000 0.462 148 K N 2.709 123.192 120.400 0.138 0.000 2.483 148 K HA 0.591 4.911 4.320 -0.000 0.000 0.256 148 K C -1.424 175.170 176.600 -0.009 0.000 0.961 148 K CA -0.563 55.798 56.287 0.123 0.000 0.873 148 K CB 1.431 34.060 32.500 0.214 0.000 1.107 148 K HN 0.870 nan 8.250 nan 0.000 0.432 149 L N 3.202 124.452 121.223 0.045 0.000 2.453 149 L HA 0.161 4.501 4.340 -0.000 0.000 0.272 149 L C 1.110 178.014 176.870 0.056 0.000 1.182 149 L CA -0.194 54.687 54.840 0.068 0.000 0.858 149 L CB 0.565 42.731 42.059 0.179 0.000 1.120 149 L HN 0.771 nan 8.230 nan 0.000 0.474 150 G N 1.546 110.366 108.800 0.034 0.000 2.483 150 G HA2 0.173 4.132 3.960 -0.000 0.000 0.248 150 G HA3 0.173 4.132 3.960 -0.000 0.000 0.248 150 G C 0.461 175.500 174.900 0.233 0.000 1.248 150 G CA -0.470 44.630 45.100 -0.001 0.000 0.838 150 G HN 0.493 nan 8.290 nan 0.000 0.566 151 F N 1.299 121.299 119.950 0.084 0.000 2.325 151 F HA -0.028 4.499 4.527 -0.000 0.000 0.299 151 F C 2.622 178.539 175.800 0.194 0.000 1.090 151 F CA 0.013 58.102 58.000 0.148 0.000 1.392 151 F CB -0.701 38.365 39.000 0.111 0.000 1.053 151 F HN 0.214 nan 8.300 nan 0.000 0.521 152 V N -0.164 119.929 119.914 0.297 0.000 2.358 152 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 152 V C 2.443 178.646 176.094 0.183 0.000 1.047 152 V CA 1.251 63.665 62.300 0.190 0.000 1.035 152 V CB -0.786 31.115 31.823 0.130 0.000 0.658 152 V HN 0.244 nan 8.190 nan 0.000 0.452 153 L N -0.530 120.817 121.223 0.205 0.000 2.012 153 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 153 L C 2.237 179.260 176.870 0.256 0.000 1.073 153 L CA 1.887 56.857 54.840 0.216 0.000 0.748 153 L CB -0.572 41.613 42.059 0.210 0.000 0.891 153 L HN 0.168 nan 8.230 nan 0.000 0.431 154 L N -0.436 120.991 121.223 0.340 0.000 2.013 154 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 154 L C 2.758 179.871 176.870 0.404 0.000 1.073 154 L CA 1.765 56.880 54.840 0.459 0.000 0.753 154 L CB -0.958 41.374 42.059 0.455 0.000 0.890 154 L HN 0.335 nan 8.230 nan 0.000 0.432 155 R N -0.089 120.499 120.500 0.147 0.000 2.062 155 R HA -0.072 4.268 4.340 -0.000 0.000 0.229 155 R C 2.145 178.412 176.300 -0.055 0.000 1.128 155 R CA 1.631 57.560 56.100 -0.286 0.000 0.960 155 R CB -0.272 29.667 30.300 -0.600 0.000 0.855 155 R HN 0.499 nan 8.270 nan 0.000 0.432 156 E N -1.141 119.081 120.200 0.036 0.000 2.216 156 E HA 0.033 4.383 4.350 -0.000 0.000 0.192 156 E C 1.350 178.005 176.600 0.093 0.000 0.973 156 E CA 0.947 57.380 56.400 0.056 0.000 0.851 156 E CB 0.130 29.871 29.700 0.068 0.000 0.804 156 E HN 0.400 nan 8.360 nan 0.000 0.477 157 N N -0.309 118.462 118.700 0.120 0.000 2.499 157 N HA 0.028 4.768 4.740 -0.000 0.000 0.182 157 N C 1.396 176.928 175.510 0.038 0.000 1.034 157 N CA 0.311 53.403 53.050 0.069 0.000 0.882 157 N CB 0.278 38.788 38.487 0.038 0.000 1.125 157 N HN -0.073 nan 8.380 nan 0.000 0.436 158 L N -0.771 120.533 121.223 0.135 0.000 2.130 158 L HA 0.183 4.523 4.340 -0.000 0.000 0.200 158 L C 0.399 177.282 176.870 0.021 0.000 1.075 158 L CA 1.220 56.141 54.840 0.136 0.000 0.768 158 L CB -0.195 42.065 42.059 0.335 0.000 0.933 158 L HN 0.094 nan 8.230 nan 0.000 0.451 159 F N -0.501 119.541 119.950 0.154 0.000 2.819 159 F HA 0.135 4.662 4.527 -0.000 0.000 0.294 159 F C 1.860 177.689 175.800 0.049 0.000 1.166 159 F CA -0.156 57.922 58.000 0.130 0.000 1.374 159 F CB -1.082 38.044 39.000 0.210 0.000 0.956 159 F HN -0.051 nan 8.300 nan 0.000 0.509 160 T N -0.438 114.195 114.554 0.131 0.000 2.620 160 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 160 T C 1.788 176.521 174.700 0.055 0.000 1.044 160 T CA 1.589 63.732 62.100 0.072 0.000 1.161 160 T CB -0.034 68.868 68.868 0.058 0.000 0.862 160 T HN 0.074 nan 8.240 nan 0.000 0.438 161 K N 0.150 120.585 120.400 0.058 0.000 2.373 161 K HA 0.302 4.622 4.320 -0.000 0.000 0.202 161 K C 0.290 176.932 176.600 0.071 0.000 1.025 161 K CA -0.160 56.155 56.287 0.047 0.000 1.115 161 K CB -0.399 32.117 32.500 0.027 0.000 0.858 161 K HN 0.357 nan 8.250 nan 0.000 0.525 162 C N 2.761 122.137 119.300 0.128 0.000 2.604 162 C HA 0.171 4.630 4.460 -0.000 0.000 0.396 162 C C 1.497 176.578 174.990 0.151 0.000 1.282 162 C CA -0.627 58.499 59.018 0.180 0.000 2.292 162 C CB 0.452 28.412 27.740 0.367 0.000 2.633 162 C HN 0.533 nan 8.230 nan 0.000 0.620 163 T N -0.126 114.510 114.554 0.138 0.000 2.855 163 T HA 0.030 4.380 4.350 -0.000 0.000 0.314 163 T C 0.729 175.511 174.700 0.135 0.000 1.077 163 T CA -0.068 62.098 62.100 0.109 0.000 1.095 163 T CB 0.454 69.376 68.868 0.091 0.000 0.987 163 T HN 0.654 nan 8.240 nan 0.000 0.546 164 D N 1.886 122.348 120.400 0.103 0.000 2.149 164 D HA -0.010 4.630 4.640 -0.000 0.000 0.198 164 D C 2.318 178.668 176.300 0.083 0.000 0.990 164 D CA 1.656 55.727 54.000 0.118 0.000 0.839 164 D CB -0.891 39.955 40.800 0.077 0.000 0.948 164 D HN 0.835 nan 8.370 nan 0.000 0.460 165 G N 0.581 109.415 108.800 0.057 0.000 2.432 165 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 165 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 165 G C 1.551 176.465 174.900 0.024 0.000 1.135 165 G CA 0.457 45.570 45.100 0.021 0.000 0.767 165 G HN 0.160 nan 8.290 nan 0.000 0.550 166 E N -0.265 119.999 120.200 0.107 0.000 2.112 166 E HA -0.045 4.305 4.350 -0.000 0.000 0.190 166 E C 2.029 178.655 176.600 0.044 0.000 0.979 166 E CA 0.386 56.885 56.400 0.164 0.000 0.814 166 E CB -0.413 29.469 29.700 0.304 0.000 0.762 166 E HN 0.531 nan 8.360 nan 0.000 0.460 167 Y N 2.309 122.552 120.300 -0.096 0.000 2.181 167 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 167 Y C 2.262 177.923 175.900 -0.398 0.000 1.146 167 Y CA 1.928 59.831 58.100 -0.328 0.000 1.164 167 Y CB -0.094 38.272 38.460 -0.158 0.000 0.982 167 Y HN -0.042 nan 8.280 nan 0.000 0.515 168 E N 0.505 120.434 120.200 -0.452 0.000 2.077 168 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 168 E C 2.347 178.630 176.600 -0.528 0.000 0.989 168 E CA 1.366 57.441 56.400 -0.542 0.000 0.800 168 E CB -0.698 28.828 29.700 -0.289 0.000 0.746 168 E HN 0.593 nan 8.360 nan 0.000 0.452 169 L N -0.275 120.702 121.223 -0.410 0.000 2.012 169 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 169 L C 2.223 178.673 176.870 -0.700 0.000 1.073 169 L CA 1.677 56.238 54.840 -0.466 0.000 0.748 169 L CB -0.627 41.231 42.059 -0.335 0.000 0.891 169 L HN 0.296 nan 8.230 nan 0.000 0.431 170 A N 0.046 122.443 122.820 -0.705 0.000 1.883 170 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 170 A C 2.217 179.355 177.584 -0.743 0.000 1.186 170 A CA 2.018 53.583 52.037 -0.786 0.000 0.624 170 A CB -0.449 17.947 19.000 -1.006 0.000 0.822 170 A HN 0.446 nan 8.150 nan 0.000 0.444 171 K N -1.069 118.811 120.400 -0.867 0.000 2.147 171 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 171 K C 1.896 178.159 176.600 -0.561 0.000 1.049 171 K CA 1.567 57.320 56.287 -0.889 0.000 0.936 171 K CB -0.250 31.470 32.500 -1.299 0.000 0.722 171 K HN 0.529 nan 8.250 nan 0.000 0.446 172 M N 0.302 119.579 119.600 -0.538 0.000 2.419 172 M HA -0.081 4.399 4.480 -0.000 0.000 0.264 172 M C 1.494 177.556 176.300 -0.396 0.000 1.082 172 M CA 0.958 56.018 55.300 -0.399 0.000 1.119 172 M CB 0.489 32.863 32.600 -0.376 0.000 1.398 172 M HN 0.002 nan 8.290 nan 0.000 0.453 173 V N -4.481 115.103 119.914 -0.549 0.000 3.330 173 V HA 0.317 4.437 4.120 -0.000 0.000 0.309 173 V C 0.280 176.171 176.094 -0.339 0.000 1.481 173 V CA -0.602 61.387 62.300 -0.519 0.000 1.068 173 V CB -0.379 30.923 31.823 -0.867 0.000 0.935 173 V HN 0.204 nan 8.190 nan 0.000 0.453 174 M N 2.284 121.734 119.600 -0.251 0.000 2.245 174 M HA 0.438 4.918 4.480 -0.000 0.000 0.344 174 M C 0.214 176.525 176.300 0.019 0.000 1.170 174 M CA 0.779 56.057 55.300 -0.036 0.000 1.135 174 M CB 0.280 32.866 32.600 -0.024 0.000 1.574 174 M HN 0.355 nan 8.290 nan 0.000 0.452 175 R N 2.473 123.020 120.500 0.078 0.000 2.939 175 R HA 0.523 4.863 4.340 -0.000 0.000 0.254 175 R C -0.564 175.790 176.300 0.090 0.000 1.123 175 R CA -1.169 54.974 56.100 0.071 0.000 1.020 175 R CB 1.454 31.808 30.300 0.090 0.000 1.206 175 R HN 0.607 nan 8.270 nan 0.000 0.491 176 K N 0.095 120.533 120.400 0.063 0.000 2.276 176 K HA 0.284 4.604 4.320 -0.000 0.000 0.259 176 K C 0.187 176.854 176.600 0.113 0.000 1.001 176 K CA 0.095 56.428 56.287 0.077 0.000 0.927 176 K CB 0.859 33.370 32.500 0.018 0.000 0.969 176 K HN 0.743 nan 8.250 nan 0.000 0.490 177 G N -0.568 108.302 108.800 0.117 0.000 2.727 177 G HA2 0.477 4.437 3.960 -0.000 0.000 0.289 177 G HA3 0.477 4.437 3.960 -0.000 0.000 0.289 177 G C -1.569 173.345 174.900 0.022 0.000 1.418 177 G CA -0.396 44.756 45.100 0.086 0.000 0.818 177 G HN 0.426 nan 8.290 nan 0.000 0.486 178 S N -1.455 114.186 115.700 -0.099 0.000 2.533 178 S HA 0.409 4.879 4.470 -0.000 0.000 0.271 178 S C 0.381 174.913 174.600 -0.112 0.000 1.143 178 S CA -0.645 57.408 58.200 -0.245 0.000 0.891 178 S CB 1.412 64.153 63.200 -0.765 0.000 1.105 178 S HN 0.516 nan 8.310 nan 0.000 0.468 179 L N 3.191 124.428 121.223 0.022 0.000 2.492 179 L HA 0.363 4.703 4.340 -0.000 0.000 0.223 179 L C 0.163 177.268 176.870 0.392 0.000 1.132 179 L CA 0.237 55.241 54.840 0.275 0.000 0.850 179 L CB -0.488 41.670 42.059 0.166 0.000 0.966 179 L HN 0.854 nan 8.230 nan 0.000 0.454 180 F N 0.285 120.356 119.950 0.201 0.000 3.048 180 F HA -0.362 4.165 4.527 -0.000 0.000 0.269 180 F C 1.850 177.720 175.800 0.116 0.000 0.960 180 F CA 0.914 59.012 58.000 0.164 0.000 0.909 180 F CB -1.896 37.262 39.000 0.264 0.000 0.837 180 F HN 0.257 nan 8.300 nan 0.000 0.768 181 Q N 1.153 121.040 119.800 0.145 0.000 2.061 181 Q HA -0.271 4.069 4.340 -0.000 0.000 0.204 181 Q C 2.098 178.144 176.000 0.077 0.000 0.984 181 Q CA 2.252 58.111 55.803 0.094 0.000 0.846 181 Q CB -0.124 28.635 28.738 0.035 0.000 0.902 181 Q HN 0.861 nan 8.270 nan 0.000 0.421 182 N N -1.372 117.363 118.700 0.059 0.000 2.289 182 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 182 N C 1.547 177.098 175.510 0.068 0.000 1.016 182 N CA 1.192 54.268 53.050 0.043 0.000 0.872 182 N CB -0.110 38.386 38.487 0.015 0.000 0.973 182 N HN 0.008 nan 8.380 nan 0.000 0.433 183 V N 0.998 120.986 119.914 0.125 0.000 2.488 183 V HA -0.059 4.061 4.120 -0.000 0.000 0.246 183 V C 2.354 178.505 176.094 0.095 0.000 1.046 183 V CA 0.906 63.281 62.300 0.126 0.000 1.053 183 V CB -0.521 31.425 31.823 0.205 0.000 0.679 183 V HN 0.322 nan 8.190 nan 0.000 0.458 184 L N 0.389 121.680 121.223 0.113 0.000 2.083 184 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 184 L C 2.766 179.642 176.870 0.010 0.000 1.083 184 L CA 1.532 56.403 54.840 0.051 0.000 0.752 184 L CB -0.752 41.337 42.059 0.050 0.000 0.899 184 L HN 0.378 nan 8.230 nan 0.000 0.433 185 A N -0.564 122.273 122.820 0.028 0.000 1.948 185 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 185 A C 2.107 179.691 177.584 -0.001 0.000 1.177 185 A CA 1.471 53.519 52.037 0.017 0.000 0.636 185 A CB -0.282 18.732 19.000 0.022 0.000 0.815 185 A HN 0.434 nan 8.150 nan 0.000 0.449 186 Q N -0.764 119.038 119.800 0.003 0.000 2.424 186 Q HA 0.092 4.432 4.340 -0.000 0.000 0.204 186 Q C 0.953 176.938 176.000 -0.026 0.000 0.933 186 Q CA 0.184 55.984 55.803 -0.005 0.000 0.929 186 Q CB -0.201 28.542 28.738 0.009 0.000 1.037 186 Q HN 0.672 nan 8.270 nan 0.000 0.511 187 R N 2.672 123.144 120.500 -0.047 0.000 2.490 187 R HA 0.154 4.494 4.340 -0.000 0.000 0.280 187 R C -2.138 174.080 176.300 -0.136 0.000 1.077 187 R CA -1.542 54.505 56.100 -0.087 0.000 1.065 187 R CB 0.399 30.627 30.300 -0.119 0.000 1.003 187 R HN -0.064 nan 8.270 nan 0.000 0.470 188 P HA -0.038 nan 4.420 nan 0.000 0.266 188 P C -0.980 176.170 177.300 -0.250 0.000 1.193 188 P CA 0.365 63.384 63.100 -0.136 0.000 0.770 188 P CB 0.550 32.198 31.700 -0.086 0.000 0.836 189 K N 1.632 121.906 120.400 -0.210 0.000 2.276 189 K HA 0.180 4.500 4.320 -0.000 0.000 0.259 189 K C 0.318 176.782 176.600 -0.226 0.000 1.001 189 K CA -0.161 55.963 56.287 -0.272 0.000 0.927 189 K CB -0.015 32.410 32.500 -0.125 0.000 0.969 189 K HN 0.268 nan 8.250 nan 0.000 0.490 190 F N 1.066 121.034 119.950 0.031 0.000 2.518 190 F HA -0.010 4.517 4.527 -0.000 0.000 0.359 190 F C 1.491 177.353 175.800 0.103 0.000 1.118 190 F CA -0.302 57.744 58.000 0.076 0.000 1.287 190 F CB 0.119 39.181 39.000 0.105 0.000 1.132 190 F HN 0.483 nan 8.300 nan 0.000 0.587 191 T N -1.174 113.564 114.554 0.307 0.000 2.899 191 T HA 0.251 4.601 4.350 -0.000 0.000 0.284 191 T C 0.851 175.658 174.700 0.177 0.000 1.004 191 T CA -0.624 61.582 62.100 0.177 0.000 1.043 191 T CB 1.491 70.433 68.868 0.125 0.000 1.013 191 T HN 0.601 nan 8.240 nan 0.000 0.518 192 E N 0.352 120.615 120.200 0.105 0.000 2.112 192 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 192 E C 2.135 178.772 176.600 0.063 0.000 0.979 192 E CA 0.969 57.416 56.400 0.078 0.000 0.814 192 E CB -0.131 29.597 29.700 0.047 0.000 0.762 192 E HN 0.762 nan 8.360 nan 0.000 0.460 193 K N -0.353 120.083 120.400 0.059 0.000 2.097 193 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 193 K C 1.659 178.293 176.600 0.057 0.000 1.049 193 K CA 1.651 57.965 56.287 0.045 0.000 0.933 193 K CB -0.280 32.242 32.500 0.036 0.000 0.717 193 K HN 0.170 nan 8.250 nan 0.000 0.442 194 G N 0.088 108.945 108.800 0.094 0.000 2.600 194 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.225 194 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.225 194 G C 1.220 176.211 174.900 0.152 0.000 1.623 194 G CA 0.297 45.465 45.100 0.113 0.000 0.903 194 G HN 0.329 nan 8.290 nan 0.000 0.574 195 Y N 2.115 122.461 120.300 0.076 0.000 2.128 195 Y HA -0.087 4.463 4.550 -0.000 0.000 0.284 195 Y C 2.740 178.707 175.900 0.112 0.000 1.154 195 Y CA 1.891 60.033 58.100 0.071 0.000 1.149 195 Y CB -0.760 37.715 38.460 0.024 0.000 0.976 195 Y HN 0.165 nan 8.280 nan 0.000 0.505 196 G N -0.970 107.832 108.800 0.004 0.000 2.469 196 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.220 196 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.220 196 G C 1.804 176.652 174.900 -0.086 0.000 1.136 196 G CA 1.609 46.674 45.100 -0.058 0.000 0.759 196 G HN 0.569 nan 8.290 nan 0.000 0.562 197 S N 0.100 115.773 115.700 -0.046 0.000 2.496 197 S HA 0.194 4.664 4.470 -0.000 0.000 0.224 197 S C 1.304 175.856 174.600 -0.080 0.000 0.996 197 S CA 0.070 58.239 58.200 -0.051 0.000 0.927 197 S CB -0.441 62.750 63.200 -0.015 0.000 0.774 197 S HN 0.611 nan 8.310 nan 0.000 0.524 198 I N -0.684 119.835 120.570 -0.085 0.000 2.823 198 I HA 0.418 4.588 4.170 -0.000 0.000 0.290 198 I C -0.016 176.011 176.117 -0.150 0.000 1.091 198 I CA -0.992 60.256 61.300 -0.086 0.000 1.365 198 I CB 0.545 38.539 38.000 -0.010 0.000 1.427 198 I HN -0.222 nan 8.210 nan 0.000 0.583 199 K N 3.937 124.197 120.400 -0.233 0.000 2.326 199 K HA 0.319 4.639 4.320 -0.000 0.000 0.275 199 K C -0.794 175.696 176.600 -0.184 0.000 1.018 199 K CA -0.025 56.044 56.287 -0.364 0.000 0.962 199 K CB 0.650 32.599 32.500 -0.919 0.000 0.953 199 K HN 0.619 nan 8.250 nan 0.000 0.475 200 K N 1.335 121.693 120.400 -0.069 0.000 2.541 200 K HA 0.361 4.681 4.320 -0.000 0.000 0.250 200 K C -1.137 175.601 176.600 0.230 0.000 0.950 200 K CA -0.677 55.713 56.287 0.172 0.000 0.805 200 K CB 2.073 34.644 32.500 0.118 0.000 1.166 200 K HN 0.144 nan 8.250 nan 0.000 0.430 201 V N 3.344 123.478 119.914 0.367 0.000 2.448 201 V HA 0.307 4.427 4.120 -0.000 0.000 0.295 201 V C -1.276 175.119 176.094 0.501 0.000 1.025 201 V CA -0.873 61.668 62.300 0.401 0.000 0.859 201 V CB 1.244 33.290 31.823 0.373 0.000 0.988 201 V HN 0.654 nan 8.190 nan 0.000 0.431 202 Y N 5.672 126.163 120.300 0.318 0.000 2.334 202 Y HA 0.667 5.217 4.550 -0.000 0.000 0.336 202 Y C -0.255 175.853 175.900 0.346 0.000 0.960 202 Y CA -0.661 57.621 58.100 0.302 0.000 1.164 202 Y CB 1.180 39.720 38.460 0.134 0.000 1.155 202 Y HN 0.534 nan 8.280 nan 0.000 0.478 203 I N 7.426 128.098 120.570 0.170 0.000 2.377 203 I HA 0.355 4.525 4.170 -0.000 0.000 0.293 203 I C -0.911 175.304 176.117 0.163 0.000 0.987 203 I CA -0.596 60.822 61.300 0.197 0.000 1.185 203 I CB 0.923 38.933 38.000 0.016 0.000 1.341 203 I HN 0.669 nan 8.210 nan 0.000 0.455 204 W N 4.319 125.625 121.300 0.011 0.000 2.959 204 W HA 0.618 5.278 4.660 -0.000 0.000 0.358 204 W C -1.927 174.615 176.519 0.038 0.000 1.228 204 W CA -1.092 56.259 57.345 0.010 0.000 1.183 204 W CB 1.118 30.710 29.460 0.220 0.000 1.467 204 W HN 0.454 nan 8.180 nan 0.000 0.578 205 T N 0.697 115.139 114.554 -0.186 0.000 2.912 205 T HA 0.259 4.609 4.350 -0.000 0.000 0.299 205 T C 0.301 174.781 174.700 -0.367 0.000 1.052 205 T CA 0.045 61.882 62.100 -0.438 0.000 0.996 205 T CB 1.235 69.984 68.868 -0.199 0.000 1.070 205 T HN 0.432 nan 8.240 nan 0.000 0.465 206 D N 2.439 122.508 120.400 -0.552 0.000 2.363 206 D HA -0.024 4.616 4.640 -0.000 0.000 0.220 206 D C 1.165 177.471 176.300 0.010 0.000 0.994 206 D CA 0.554 54.441 54.000 -0.188 0.000 0.890 206 D CB 0.209 40.894 40.800 -0.193 0.000 0.906 206 D HN 0.372 nan 8.370 nan 0.000 0.530 207 Q N 0.362 120.146 119.800 -0.027 0.000 2.320 207 Q HA 0.060 4.400 4.340 -0.000 0.000 0.201 207 Q C -0.100 175.942 176.000 0.069 0.000 0.910 207 Q CA 0.044 55.861 55.803 0.023 0.000 0.946 207 Q CB -0.018 28.714 28.738 -0.010 0.000 1.062 207 Q HN 0.402 nan 8.270 nan 0.000 0.503 208 D N 1.073 121.547 120.400 0.122 0.000 2.417 208 D HA -0.022 4.618 4.640 -0.000 0.000 0.250 208 D C 0.369 176.762 176.300 0.154 0.000 1.166 208 D CA 0.143 54.243 54.000 0.166 0.000 0.881 208 D CB 0.853 41.821 40.800 0.280 0.000 1.164 208 D HN -0.239 nan 8.370 nan 0.000 0.467 209 K N 3.877 124.335 120.400 0.096 0.000 2.437 209 K HA 0.114 4.434 4.320 -0.000 0.000 0.205 209 K C 0.659 177.251 176.600 -0.013 0.000 1.026 209 K CA -0.189 56.149 56.287 0.085 0.000 1.153 209 K CB 0.616 33.169 32.500 0.087 0.000 0.863 209 K HN 0.484 nan 8.250 nan 0.000 0.502 210 I N -1.896 118.592 120.570 -0.135 0.000 4.317 210 I HA 0.197 4.367 4.170 -0.000 0.000 0.289 210 I C -0.778 175.250 176.117 -0.148 0.000 1.164 210 I CA 0.124 61.118 61.300 -0.509 0.000 1.312 210 I CB 0.740 38.375 38.000 -0.609 0.000 1.569 210 I HN -0.227 nan 8.210 nan 0.000 0.450 211 F N 4.044 123.902 119.950 -0.154 0.000 2.384 211 F HA 0.448 4.975 4.527 -0.000 0.000 0.359 211 F C 0.054 176.028 175.800 0.290 0.000 1.143 211 F CA -1.021 57.082 58.000 0.172 0.000 1.216 211 F CB -0.169 39.038 39.000 0.344 0.000 1.512 211 F HN -0.123 nan 8.300 nan 0.000 0.573 212 L N 4.874 126.320 121.223 0.372 0.000 2.467 212 L HA 0.106 4.446 4.340 -0.000 0.000 0.270 212 L C -1.056 176.048 176.870 0.389 0.000 1.205 212 L CA -1.511 53.534 54.840 0.342 0.000 0.828 212 L CB 0.333 42.558 42.059 0.275 0.000 1.101 212 L HN 0.249 nan 8.230 nan 0.000 0.479 213 P HA -0.174 nan 4.420 nan 0.000 0.216 213 P C 0.703 178.151 177.300 0.246 0.000 1.153 213 P CA 1.214 64.589 63.100 0.459 0.000 0.858 213 P CB 0.175 32.127 31.700 0.420 0.000 0.789 214 D N -1.892 118.638 120.400 0.218 0.000 2.178 214 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 214 D C 1.636 178.047 176.300 0.185 0.000 0.980 214 D CA 0.894 54.992 54.000 0.163 0.000 0.842 214 D CB -0.774 40.113 40.800 0.145 0.000 0.948 214 D HN 0.160 nan 8.370 nan 0.000 0.472 215 F N 1.581 121.586 119.950 0.092 0.000 2.163 215 F HA -0.058 4.469 4.527 -0.000 0.000 0.297 215 F C 2.197 178.086 175.800 0.149 0.000 1.094 215 F CA 1.157 59.217 58.000 0.101 0.000 1.290 215 F CB -0.133 38.865 39.000 -0.003 0.000 1.017 215 F HN -0.154 nan 8.300 nan 0.000 0.483 216 Q N 0.205 119.938 119.800 -0.113 0.000 2.079 216 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 216 Q C 2.328 177.974 176.000 -0.590 0.000 0.974 216 Q CA 1.527 57.130 55.803 -0.334 0.000 0.840 216 Q CB -0.279 28.329 28.738 -0.216 0.000 0.898 216 Q HN 0.468 nan 8.270 nan 0.000 0.430 217 R N -0.433 119.792 120.500 -0.458 0.000 2.115 217 R HA -0.151 4.189 4.340 -0.000 0.000 0.230 217 R C 1.922 178.044 176.300 -0.296 0.000 1.111 217 R CA 1.218 57.076 56.100 -0.404 0.000 0.976 217 R CB -0.295 29.894 30.300 -0.184 0.000 0.870 217 R HN 0.344 nan 8.270 nan 0.000 0.445 218 W N 2.276 123.391 121.300 -0.308 0.000 2.335 218 W HA -0.208 4.452 4.660 -0.000 0.000 0.311 218 W C 1.846 178.173 176.519 -0.320 0.000 1.213 218 W CA 1.354 58.548 57.345 -0.252 0.000 1.274 218 W CB -0.164 29.182 29.460 -0.190 0.000 1.148 218 W HN 0.017 nan 8.180 nan 0.000 0.498 219 Q N 0.151 119.538 119.800 -0.687 0.000 2.096 219 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 219 Q C 2.263 177.805 176.000 -0.762 0.000 0.982 219 Q CA 2.318 57.599 55.803 -0.870 0.000 0.850 219 Q CB -0.550 27.838 28.738 -0.585 0.000 0.901 219 Q HN 0.461 nan 8.270 nan 0.000 0.422 220 I N 0.424 120.542 120.570 -0.753 0.000 2.252 220 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 220 I C 2.423 178.253 176.117 -0.479 0.000 1.102 220 I CA 0.900 61.794 61.300 -0.676 0.000 1.385 220 I CB -0.381 37.183 38.000 -0.728 0.000 1.064 220 I HN 0.131 nan 8.210 nan 0.000 0.414 221 A N 0.911 123.454 122.820 -0.462 0.000 1.898 221 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 221 A C 2.055 179.422 177.584 -0.361 0.000 1.181 221 A CA 2.293 54.123 52.037 -0.346 0.000 0.620 221 A CB -0.878 17.948 19.000 -0.291 0.000 0.819 221 A HN 0.493 nan 8.150 nan 0.000 0.442 222 N N -2.547 115.806 118.700 -0.579 0.000 2.309 222 N HA -0.132 4.608 4.740 -0.000 0.000 0.182 222 N C -0.253 175.169 175.510 -0.147 0.000 1.018 222 N CA 1.030 53.802 53.050 -0.464 0.000 0.876 222 N CB -0.056 37.846 38.487 -0.976 0.000 0.972 222 N HN 0.397 nan 8.380 nan 0.000 0.434 223 Y N 0.361 120.447 120.300 -0.357 0.000 2.412 223 Y HA 0.329 4.879 4.550 -0.000 0.000 0.339 223 Y C -1.386 174.350 175.900 -0.273 0.000 1.151 223 Y CA -1.278 56.676 58.100 -0.243 0.000 1.355 223 Y CB -0.011 38.332 38.460 -0.195 0.000 1.120 223 Y HN -0.210 nan 8.280 nan 0.000 0.529 224 K N 5.991 126.175 120.400 -0.359 0.000 2.419 224 K HA 0.222 4.542 4.320 -0.000 0.000 0.282 224 K C -2.313 174.049 176.600 -0.396 0.000 1.056 224 K CA -1.002 55.077 56.287 -0.346 0.000 1.035 224 K CB -0.003 32.349 32.500 -0.246 0.000 0.921 224 K HN 0.341 nan 8.250 nan 0.000 0.472 225 P HA -0.013 nan 4.420 nan 0.000 0.271 225 P C 0.035 177.254 177.300 -0.134 0.000 1.244 225 P CA -0.318 62.654 63.100 -0.214 0.000 0.793 225 P CB 0.610 32.265 31.700 -0.075 0.000 0.984 226 D N 0.108 120.473 120.400 -0.059 0.000 2.144 226 D HA -0.063 4.577 4.640 -0.000 0.000 0.200 226 D C 0.128 176.458 176.300 0.050 0.000 0.978 226 D CA 1.539 55.539 54.000 0.001 0.000 0.833 226 D CB 0.295 41.130 40.800 0.060 0.000 0.961 226 D HN 0.419 nan 8.370 nan 0.000 0.470 227 K N 0.252 120.716 120.400 0.106 0.000 2.525 227 K HA 0.481 4.801 4.320 -0.000 0.000 0.254 227 K C -1.278 175.417 176.600 0.158 0.000 0.934 227 K CA -0.561 55.782 56.287 0.093 0.000 0.802 227 K CB 3.547 36.157 32.500 0.184 0.000 1.295 227 K HN -0.275 nan 8.250 nan 0.000 0.433 228 V N 3.116 123.073 119.914 0.072 0.000 2.409 228 V HA 0.372 4.492 4.120 -0.000 0.000 0.291 228 V C -1.354 174.839 176.094 0.165 0.000 1.020 228 V CA -0.826 61.609 62.300 0.224 0.000 0.848 228 V CB 0.758 32.663 31.823 0.137 0.000 0.990 228 V HN 0.594 nan 8.190 nan 0.000 0.430 229 Y N 2.906 123.366 120.300 0.267 0.000 2.335 229 Y HA 0.527 5.077 4.550 -0.000 0.000 0.338 229 Y C 0.293 176.308 175.900 0.191 0.000 0.977 229 Y CA -0.425 57.782 58.100 0.178 0.000 1.114 229 Y CB 1.673 40.198 38.460 0.107 0.000 1.182 229 Y HN 0.563 nan 8.280 nan 0.000 0.463 230 Q N 2.898 122.822 119.800 0.206 0.000 2.325 230 Q HA 0.587 4.927 4.340 -0.000 0.000 0.262 230 Q C -1.487 174.454 176.000 -0.097 0.000 0.968 230 Q CA -0.679 55.071 55.803 -0.089 0.000 0.877 230 Q CB 1.343 29.981 28.738 -0.166 0.000 1.253 230 Q HN 0.577 nan 8.270 nan 0.000 0.448 231 V N 4.063 123.879 119.914 -0.164 0.000 2.509 231 V HA 0.183 4.303 4.120 -0.000 0.000 0.284 231 V C -0.008 175.991 176.094 -0.159 0.000 1.047 231 V CA -0.694 61.542 62.300 -0.107 0.000 0.952 231 V CB 1.617 33.381 31.823 -0.098 0.000 0.988 231 V HN 0.766 nan 8.190 nan 0.000 0.469 232 Q N 2.553 122.291 119.800 -0.102 0.000 2.286 232 Q HA 0.498 4.838 4.340 -0.000 0.000 0.257 232 Q C 0.774 176.723 176.000 -0.085 0.000 0.941 232 Q CA 1.080 56.822 55.803 -0.101 0.000 0.912 232 Q CB 1.132 29.833 28.738 -0.061 0.000 1.192 232 Q HN 1.127 nan 8.270 nan 0.000 0.410 233 G N 2.036 110.784 108.800 -0.087 0.000 2.539 233 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.256 233 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.256 233 G C 0.379 175.244 174.900 -0.057 0.000 1.233 233 G CA -0.102 44.964 45.100 -0.057 0.000 0.936 233 G HN 1.367 nan 8.290 nan 0.000 0.571 234 G N -0.578 108.200 108.800 -0.038 0.000 2.552 234 G HA2 0.382 4.342 3.960 -0.000 0.000 0.265 234 G HA3 0.382 4.342 3.960 -0.000 0.000 0.265 234 G C -0.039 174.847 174.900 -0.024 0.000 1.234 234 G CA 1.413 46.491 45.100 -0.036 0.000 0.944 234 G HN 2.913 nan 8.290 nan 0.000 0.568 235 D N -3.982 116.401 120.400 -0.029 0.000 3.103 235 D HA 0.423 5.063 4.640 -0.000 0.000 0.337 235 D C 0.710 177.015 176.300 0.007 0.000 1.356 235 D CA 0.239 54.241 54.000 0.004 0.000 0.951 235 D CB -0.195 40.612 40.800 0.011 0.000 1.438 235 D HN 0.561 nan 8.370 nan 0.000 0.562 236 H N -0.360 118.656 119.070 -0.091 0.000 2.422 236 H HA 0.062 4.618 4.556 -0.000 0.000 0.298 236 H C 0.071 175.292 175.328 -0.178 0.000 1.098 236 H CA 1.455 57.422 56.048 -0.135 0.000 1.315 236 H CB 0.232 29.901 29.762 -0.154 0.000 1.382 236 H HN -0.015 nan 8.280 nan 0.000 0.523 237 K N 1.416 121.658 120.400 -0.264 0.000 2.765 237 K HA 0.095 4.415 4.320 -0.000 0.000 0.246 237 K C 1.066 177.581 176.600 -0.141 0.000 1.254 237 K CA -0.065 56.029 56.287 -0.323 0.000 1.219 237 K CB -0.260 31.935 32.500 -0.508 0.000 1.747 237 K HN 0.379 nan 8.250 nan 0.000 0.372 238 L N 0.819 121.985 121.223 -0.095 0.000 2.261 238 L HA -0.244 4.096 4.340 -0.000 0.000 0.216 238 L C 2.430 179.327 176.870 0.046 0.000 1.114 238 L CA 1.157 55.943 54.840 -0.090 0.000 0.777 238 L CB -0.261 41.634 42.059 -0.273 0.000 0.910 238 L HN 0.411 nan 8.230 nan 0.000 0.440 239 Q N 0.269 120.178 119.800 0.181 0.000 2.436 239 Q HA -0.111 4.229 4.340 -0.000 0.000 0.209 239 Q C 1.733 177.701 176.000 -0.054 0.000 0.965 239 Q CA 1.354 57.193 55.803 0.061 0.000 0.910 239 Q CB -0.032 28.650 28.738 -0.094 0.000 0.980 239 Q HN 0.567 nan 8.270 nan 0.000 0.491 240 L N 0.640 121.818 121.223 -0.076 0.000 2.349 240 L HA 0.047 4.387 4.340 -0.000 0.000 0.200 240 L C 2.315 179.174 176.870 -0.018 0.000 1.064 240 L CA 1.305 56.115 54.840 -0.050 0.000 0.821 240 L CB -0.238 41.819 42.059 -0.003 0.000 1.027 240 L HN 0.229 nan 8.230 nan 0.000 0.476 241 T N -3.641 110.900 114.554 -0.022 0.000 3.067 241 T HA 0.058 4.407 4.350 -0.000 0.000 0.257 241 T C 1.084 175.773 174.700 -0.018 0.000 1.105 241 T CA 0.416 62.509 62.100 -0.011 0.000 1.104 241 T CB 0.162 69.021 68.868 -0.014 0.000 0.925 241 T HN -0.067 nan 8.240 nan 0.000 0.498 242 K N 1.225 121.610 120.400 -0.025 0.000 3.278 242 K HA 0.317 4.637 4.320 -0.000 0.000 0.200 242 K C 0.784 177.376 176.600 -0.014 0.000 1.107 242 K CA -0.108 56.165 56.287 -0.024 0.000 0.923 242 K CB 0.483 32.958 32.500 -0.042 0.000 0.787 242 K HN 0.198 nan 8.250 nan 0.000 0.481 243 T N 0.820 115.367 114.554 -0.011 0.000 2.720 243 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 243 T C 1.486 176.183 174.700 -0.006 0.000 1.037 243 T CA 1.360 63.455 62.100 -0.008 0.000 1.144 243 T CB 0.189 69.044 68.868 -0.021 0.000 0.864 243 T HN 0.220 nan 8.240 nan 0.000 0.444 244 E N 0.731 120.929 120.200 -0.003 0.000 2.208 244 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 244 E C 2.242 178.860 176.600 0.029 0.000 0.988 244 E CA 0.708 57.112 56.400 0.007 0.000 0.828 244 E CB -0.143 29.556 29.700 -0.001 0.000 0.763 244 E HN 0.515 nan 8.360 nan 0.000 0.478 245 E N 0.130 120.344 120.200 0.022 0.000 2.047 245 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 245 E C 2.190 178.803 176.600 0.021 0.000 0.987 245 E CA 0.763 57.192 56.400 0.048 0.000 0.799 245 E CB -0.243 29.468 29.700 0.018 0.000 0.752 245 E HN 0.011 nan 8.360 nan 0.000 0.449 246 V N 0.901 120.804 119.914 -0.018 0.000 2.358 246 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 246 V C 2.192 178.227 176.094 -0.098 0.000 1.047 246 V CA 1.738 64.005 62.300 -0.056 0.000 1.035 246 V CB -0.835 30.995 31.823 0.010 0.000 0.658 246 V HN 0.338 nan 8.190 nan 0.000 0.452 247 A N -0.367 122.414 122.820 -0.065 0.000 1.933 247 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 247 A C 2.127 179.687 177.584 -0.040 0.000 1.175 247 A CA 2.273 54.256 52.037 -0.091 0.000 0.628 247 A CB -0.766 18.214 19.000 -0.032 0.000 0.814 247 A HN 0.744 nan 8.150 nan 0.000 0.444 248 H N -0.088 118.938 119.070 -0.073 0.000 2.357 248 H HA 0.030 4.586 4.556 -0.000 0.000 0.301 248 H C 1.677 176.951 175.328 -0.090 0.000 1.082 248 H CA 1.831 57.849 56.048 -0.049 0.000 1.342 248 H CB -0.316 29.430 29.762 -0.027 0.000 1.389 248 H HN 0.403 nan 8.280 nan 0.000 0.511 249 I N -0.336 119.988 120.570 -0.411 0.000 2.208 249 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 249 I C 1.905 177.769 176.117 -0.423 0.000 1.097 249 I CA 0.749 61.688 61.300 -0.600 0.000 1.363 249 I CB -0.219 37.405 38.000 -0.627 0.000 1.051 249 I HN 0.244 nan 8.210 nan 0.000 0.413 250 L N 0.350 121.397 121.223 -0.294 0.000 2.191 250 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 250 L C 2.439 179.279 176.870 -0.049 0.000 1.103 250 L CA 1.628 56.341 54.840 -0.212 0.000 0.769 250 L CB -0.981 40.792 42.059 -0.477 0.000 0.908 250 L HN 0.267 nan 8.230 nan 0.000 0.438 251 Q N -0.057 119.708 119.800 -0.059 0.000 2.119 251 Q HA -0.184 4.155 4.340 -0.000 0.000 0.201 251 Q C 2.056 178.076 176.000 0.034 0.000 0.972 251 Q CA 1.646 57.504 55.803 0.091 0.000 0.847 251 Q CB -0.048 28.768 28.738 0.129 0.000 0.903 251 Q HN 0.544 nan 8.270 nan 0.000 0.433 252 E N -0.987 119.159 120.200 -0.091 0.000 2.110 252 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 252 E C 1.918 178.485 176.600 -0.055 0.000 0.988 252 E CA 1.333 57.689 56.400 -0.073 0.000 0.804 252 E CB 0.084 29.730 29.700 -0.091 0.000 0.745 252 E HN 0.206 nan 8.360 nan 0.000 0.458 253 V N 1.315 121.210 119.914 -0.031 0.000 2.358 253 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 253 V C 2.334 178.445 176.094 0.028 0.000 1.047 253 V CA 1.734 64.055 62.300 0.035 0.000 1.035 253 V CB -0.653 31.251 31.823 0.135 0.000 0.658 253 V HN 0.291 nan 8.190 nan 0.000 0.452 254 A N 0.063 122.921 122.820 0.063 0.000 1.902 254 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 254 A C 1.981 179.566 177.584 0.002 0.000 1.181 254 A CA 2.098 54.142 52.037 0.011 0.000 0.623 254 A CB -0.651 18.404 19.000 0.092 0.000 0.818 254 A HN 0.531 nan 8.150 nan 0.000 0.443 255 D N 0.044 120.445 120.400 0.002 0.000 2.117 255 D HA -0.059 4.580 4.640 -0.000 0.000 0.197 255 D C 2.198 178.436 176.300 -0.104 0.000 0.987 255 D CA 1.661 55.645 54.000 -0.026 0.000 0.829 255 D CB -0.418 40.375 40.800 -0.012 0.000 0.961 255 D HN 0.437 nan 8.370 nan 0.000 0.460 256 A N -0.460 122.224 122.820 -0.228 0.000 1.929 256 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 256 A C 1.144 178.424 177.584 -0.506 0.000 1.176 256 A CA 1.019 52.773 52.037 -0.470 0.000 0.628 256 A CB -0.389 18.113 19.000 -0.829 0.000 0.816 256 A HN 0.259 nan 8.150 nan 0.000 0.444 257 Y N -1.643 118.660 120.300 0.006 0.000 2.527 257 Y HA 0.575 5.125 4.550 -0.000 0.000 0.247 257 Y C 1.036 176.916 175.900 -0.033 0.000 1.138 257 Y CA -0.524 57.570 58.100 -0.010 0.000 1.228 257 Y CB -0.628 37.826 38.460 -0.010 0.000 1.252 257 Y HN 0.538 nan 8.280 nan 0.000 0.531 258 A N 0.000 122.855 122.820 0.058 0.000 2.254 258 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 258 A CA 0.000 52.043 52.037 0.011 0.000 0.836 258 A CB 0.000 19.012 19.000 0.020 0.000 0.831 258 A HN 0.000 nan 8.150 nan 0.000 0.486