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 2h9m_1_A DATA FIRST_RESID 31 DATA SEQUENCE VKPNYALKFT LAGHTKAVSS VKFSPNGEWL ASSSADKLIK IWGAYDGKFE DATA SEQUENCE KTISGHKLGI SDVAWSSDSN LLVSASDDKT LKIWDVSSGK CLKTLKGHSN DATA SEQUENCE YVFCCNFNPQ SNLIVSGSFD ESVRIWDVKT GKCLKTLPAH SDPVSAVHFN DATA SEQUENCE RDGSLIVSSS YDGLCRIWDT ASGQCLKTLI DDDNPPVSFV KFSPNGKYIL DATA SEQUENCE AATLDNTLKL WDYSKGKCLK TYTGHKNEKY CIFANFSVTG GKWIVSGSED DATA SEQUENCE NLVYIWNLQT KEIVQKLQGH TDVVISTACH PTENIIASAA LENDKTIKLW DATA SEQUENCE KSDC 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 31 V HA 0.000 nan 4.120 nan 0.000 0.244 31 V C 0.000 176.264 176.094 0.283 0.000 1.182 31 V CA 0.000 62.423 62.300 0.204 0.000 1.235 31 V CB 0.000 nan 31.823 nan 0.000 1.184 32 K N 2.250 122.740 120.400 0.149 0.000 2.426 32 K HA 0.675 5.918 4.320 1.539 0.000 0.251 32 K C -2.949 173.612 176.600 -0.064 0.000 0.941 32 K CA -1.356 54.908 56.287 -0.039 0.000 0.808 32 K CB 2.692 35.136 32.500 -0.094 0.000 1.265 32 K HN 0.546 nan 8.250 nan 0.000 0.432 33 P HA 0.140 nan 4.420 nan 0.000 0.276 33 P C -1.056 176.149 177.300 -0.158 0.000 1.261 33 P CA -0.475 62.526 63.100 -0.166 0.000 0.800 33 P CB 0.477 32.034 31.700 -0.238 0.000 1.066 34 N N -0.415 118.182 118.700 -0.173 0.000 2.679 34 N HA 0.086 5.749 4.740 1.539 0.000 0.302 34 N C -1.097 174.352 175.510 -0.101 0.000 1.941 34 N CA -0.604 52.377 53.050 -0.114 0.000 0.875 34 N CB -0.939 37.497 38.487 -0.085 0.000 1.278 34 N HN 0.203 nan 8.380 nan 0.000 0.490 35 Y N 1.343 121.607 120.300 -0.059 0.000 2.729 35 Y HA 0.293 5.772 4.550 1.548 0.000 0.331 35 Y C 0.980 176.950 175.900 0.118 0.000 1.208 35 Y CA 0.182 58.297 58.100 0.024 0.000 1.521 35 Y CB 0.513 38.940 38.460 -0.055 0.000 1.233 35 Y HN 0.468 nan 8.280 nan 0.000 0.539 36 A N 4.319 127.323 122.820 0.307 0.000 2.365 36 A HA 0.582 5.825 4.320 1.539 0.000 0.318 36 A C -1.287 176.445 177.584 0.247 0.000 1.091 36 A CA -0.947 51.242 52.037 0.253 0.000 0.763 36 A CB 0.987 20.029 19.000 0.071 0.000 1.248 36 A HN 0.708 nan 8.150 nan 0.000 0.442 37 L N 1.881 123.149 121.223 0.074 0.000 2.513 37 L HA 0.216 5.479 4.340 1.539 0.000 0.272 37 L C 0.880 177.531 176.870 -0.366 0.000 1.187 37 L CA 0.703 55.282 54.840 -0.435 0.000 0.895 37 L CB 0.243 41.925 42.059 -0.628 0.000 1.147 37 L HN 0.750 nan 8.230 nan 0.000 0.483 38 K N 4.594 124.721 120.400 -0.454 0.000 2.240 38 K HA 0.282 5.525 4.320 1.539 0.000 0.202 38 K C -0.453 175.565 176.600 -0.970 0.000 1.053 38 K CA 0.790 56.670 56.287 -0.678 0.000 0.973 38 K CB 0.309 32.440 32.500 -0.615 0.000 0.924 38 K HN 0.416 nan 8.250 nan 0.000 0.477 39 F N 0.297 120.106 119.950 -0.234 0.000 2.591 39 F HA 0.301 5.750 4.527 1.536 0.000 0.309 39 F C -0.390 175.233 175.800 -0.295 0.000 1.098 39 F CA -0.841 57.038 58.000 -0.202 0.000 0.937 39 F CB 2.058 40.988 39.000 -0.117 0.000 1.250 39 F HN -0.374 nan 8.300 nan 0.000 0.447 40 T N 4.040 118.569 114.554 -0.043 0.000 2.770 40 T HA 0.590 5.864 4.350 1.539 0.000 0.283 40 T C -0.935 173.692 174.700 -0.122 0.000 0.988 40 T CA -0.435 61.582 62.100 -0.139 0.000 0.957 40 T CB 0.799 69.578 68.868 -0.148 0.000 0.930 40 T HN 0.165 nan 8.240 nan 0.000 0.443 41 L N 3.613 124.687 121.223 -0.249 0.000 2.283 41 L HA 0.644 5.908 4.340 1.539 0.000 0.281 41 L C 0.422 177.090 176.870 -0.336 0.000 1.033 41 L CA -0.644 53.921 54.840 -0.457 0.000 0.848 41 L CB 0.332 41.742 42.059 -1.081 0.000 1.226 41 L HN 0.766 nan 8.230 nan 0.000 0.429 42 A N 1.489 124.253 122.820 -0.092 0.000 2.306 42 A HA 0.846 6.090 4.320 1.539 0.000 0.314 42 A C 0.875 178.535 177.584 0.127 0.000 1.164 42 A CA 0.482 52.527 52.037 0.013 0.000 0.822 42 A CB 1.129 20.132 19.000 0.004 0.000 1.130 42 A HN 0.862 nan 8.150 nan 0.000 0.496 43 G N 0.200 109.052 108.800 0.087 0.000 3.847 43 G HA2 0.019 4.903 3.960 1.539 0.000 0.189 43 G HA3 0.019 4.903 3.960 1.539 0.000 0.189 43 G C 0.109 174.962 174.900 -0.078 0.000 0.907 43 G CA -0.386 44.696 45.100 -0.031 0.000 0.893 43 G HN 0.737 nan 8.290 nan 0.000 0.379 44 H N 1.853 120.982 119.070 0.099 0.000 2.815 44 H HA 0.314 5.796 4.556 1.544 0.000 0.350 44 H C 1.613 176.949 175.328 0.014 0.000 1.080 44 H CA 1.308 57.388 56.048 0.053 0.000 1.433 44 H CB 1.668 31.471 29.762 0.068 0.000 1.432 44 H HN 0.313 nan 8.280 nan 0.000 0.592 45 T N 0.047 114.682 114.554 0.136 0.000 3.044 45 T HA 0.201 5.475 4.350 1.539 0.000 0.250 45 T C 0.713 175.443 174.700 0.049 0.000 1.081 45 T CA 0.130 62.267 62.100 0.062 0.000 1.040 45 T CB 0.957 69.844 68.868 0.032 0.000 0.962 45 T HN 0.325 nan 8.240 nan 0.000 0.506 46 K N 0.288 120.722 120.400 0.056 0.000 2.372 46 K HA 0.758 6.002 4.320 1.539 0.000 0.251 46 K C -0.529 176.064 176.600 -0.012 0.000 1.055 46 K CA -1.136 55.158 56.287 0.013 0.000 0.879 46 K CB 1.766 34.262 32.500 -0.006 0.000 1.384 46 K HN 0.139 nan 8.250 nan 0.000 0.465 47 A N 0.938 123.734 122.820 -0.039 0.000 2.587 47 A HA 0.097 5.341 4.320 1.539 0.000 0.233 47 A C 0.041 177.546 177.584 -0.132 0.000 1.049 47 A CA 0.003 51.996 52.037 -0.073 0.000 0.754 47 A CB -0.199 18.757 19.000 -0.073 0.000 0.977 47 A HN 0.332 nan 8.150 nan 0.000 0.509 48 V N 2.873 122.696 119.914 -0.153 0.000 2.649 48 V HA 0.291 5.335 4.120 1.539 0.000 0.292 48 V C 1.380 177.377 176.094 -0.162 0.000 1.055 48 V CA 0.650 62.814 62.300 -0.227 0.000 1.023 48 V CB 1.385 33.101 31.823 -0.179 0.000 0.992 48 V HN 1.206 nan 8.190 nan 0.000 0.480 49 S N 1.281 116.887 115.700 -0.158 0.000 2.527 49 S HA 0.232 5.625 4.470 1.539 0.000 0.227 49 S C 0.636 175.235 174.600 -0.001 0.000 1.059 49 S CA 0.284 58.441 58.200 -0.072 0.000 0.919 49 S CB 0.522 63.667 63.200 -0.092 0.000 0.805 49 S HN 0.721 nan 8.310 nan 0.000 0.500 50 S N 0.520 116.157 115.700 -0.105 0.000 2.548 50 S HA 0.579 5.973 4.470 1.539 0.000 0.278 50 S C -1.377 173.082 174.600 -0.235 0.000 1.150 50 S CA -0.414 57.642 58.200 -0.240 0.000 0.907 50 S CB 1.514 64.611 63.200 -0.172 0.000 1.108 50 S HN 0.960 nan 8.310 nan 0.000 0.459 51 V N 2.034 121.757 119.914 -0.319 0.000 2.735 51 V HA 0.885 5.929 4.120 1.539 0.000 0.310 51 V C -1.287 174.679 176.094 -0.214 0.000 1.061 51 V CA -0.774 61.400 62.300 -0.209 0.000 0.913 51 V CB 1.932 33.633 31.823 -0.204 0.000 1.005 51 V HN 0.750 nan 8.190 nan 0.000 0.428 52 K N 3.480 123.845 120.400 -0.059 0.000 2.513 52 K HA 0.534 5.778 4.320 1.539 0.000 0.251 52 K C -1.450 175.292 176.600 0.237 0.000 0.939 52 K CA -0.282 56.074 56.287 0.114 0.000 0.793 52 K CB 2.362 35.048 32.500 0.310 0.000 1.241 52 K HN 0.677 nan 8.250 nan 0.000 0.431 53 F N 1.632 121.702 119.950 0.201 0.000 2.471 53 F HA 0.057 5.508 4.527 1.540 0.000 0.353 53 F C 1.578 177.163 175.800 -0.359 0.000 1.113 53 F CA 0.157 58.161 58.000 0.006 0.000 1.262 53 F CB 0.668 39.605 39.000 -0.104 0.000 1.146 53 F HN 0.423 nan 8.300 nan 0.000 0.578 54 S N 3.142 118.422 115.700 -0.699 0.000 2.568 54 S HA 0.122 5.516 4.470 1.539 0.000 0.282 54 S C -1.942 172.318 174.600 -0.567 0.000 1.338 54 S CA -1.040 56.294 58.200 -1.442 0.000 1.045 54 S CB 0.933 63.266 63.200 -1.444 0.000 0.873 54 S HN 0.398 nan 8.310 nan 0.000 0.516 55 P HA -0.154 nan 4.420 nan 0.000 0.216 55 P C 1.016 178.204 177.300 -0.185 0.000 1.150 55 P CA 1.404 64.399 63.100 -0.175 0.000 0.843 55 P CB -0.238 31.421 31.700 -0.068 0.000 0.787 56 N N -1.004 117.567 118.700 -0.214 0.000 2.521 56 N HA 0.013 5.676 4.740 1.539 0.000 0.188 56 N C 1.302 176.691 175.510 -0.201 0.000 1.146 56 N CA 1.017 53.956 53.050 -0.186 0.000 0.893 56 N CB -1.341 37.036 38.487 -0.183 0.000 0.975 56 N HN 0.189 nan 8.380 nan 0.000 0.451 57 G N 0.194 108.823 108.800 -0.285 0.000 2.189 57 G HA2 -0.429 4.454 3.960 1.539 0.000 0.267 57 G HA3 -0.429 4.454 3.960 1.539 0.000 0.267 57 G C 0.699 175.518 174.900 -0.135 0.000 0.975 57 G CA 0.650 45.581 45.100 -0.281 0.000 0.644 57 G HN 0.567 nan 8.290 nan 0.000 0.537 58 E N -1.302 118.689 120.200 -0.347 0.000 2.112 58 E HA 0.040 5.314 4.350 1.539 0.000 0.190 58 E C 0.566 176.844 176.600 -0.537 0.000 0.979 58 E CA 0.427 56.483 56.400 -0.573 0.000 0.814 58 E CB 0.083 29.082 29.700 -1.167 0.000 0.762 58 E HN 0.549 nan 8.360 nan 0.000 0.460 59 W N 0.410 121.659 121.300 -0.086 0.000 2.781 59 W HA 0.435 6.014 4.660 1.531 0.000 0.345 59 W C -0.690 175.923 176.519 0.157 0.000 1.085 59 W CA -1.075 56.297 57.345 0.046 0.000 1.198 59 W CB 0.802 30.335 29.460 0.123 0.000 1.423 59 W HN -0.063 nan 8.180 nan 0.000 0.532 60 L N 2.393 123.896 121.223 0.468 0.000 2.307 60 L HA 0.751 6.015 4.340 1.539 0.000 0.284 60 L C -0.236 176.941 176.870 0.512 0.000 1.023 60 L CA -0.256 54.752 54.840 0.280 0.000 0.810 60 L CB 1.081 43.133 42.059 -0.011 0.000 1.231 60 L HN 0.400 nan 8.230 nan 0.000 0.423 61 A N 3.308 126.426 122.820 0.497 0.000 2.317 61 A HA 0.809 6.052 4.320 1.539 0.000 0.327 61 A C -0.546 177.156 177.584 0.196 0.000 1.178 61 A CA -0.166 52.045 52.037 0.290 0.000 0.817 61 A CB 0.876 19.862 19.000 -0.024 0.000 1.189 61 A HN 0.807 nan 8.150 nan 0.000 0.489 62 S N 1.125 116.975 115.700 0.250 0.000 2.542 62 S HA 0.834 6.228 4.470 1.539 0.000 0.293 62 S C -0.233 174.439 174.600 0.121 0.000 1.089 62 S CA -0.054 58.276 58.200 0.216 0.000 0.961 62 S CB 1.544 65.022 63.200 0.463 0.000 1.062 62 S HN 1.646 nan 8.310 nan 0.000 0.483 63 S N 0.803 116.479 115.700 -0.039 0.000 2.638 63 S HA 0.908 6.302 4.470 1.539 0.000 0.302 63 S C -0.472 173.966 174.600 -0.269 0.000 1.096 63 S CA -0.657 57.478 58.200 -0.108 0.000 0.953 63 S CB 1.605 64.752 63.200 -0.087 0.000 1.107 63 S HN 1.388 nan 8.310 nan 0.000 0.503 64 S N -0.646 114.900 115.700 -0.257 0.000 2.567 64 S HA 0.619 6.013 4.470 1.539 0.000 0.270 64 S C 0.661 175.165 174.600 -0.160 0.000 1.152 64 S CA -0.147 57.865 58.200 -0.313 0.000 0.835 64 S CB 0.822 63.630 63.200 -0.652 0.000 1.115 64 S HN 1.629 nan 8.310 nan 0.000 0.459 65 A N 1.540 124.282 122.820 -0.131 0.000 2.131 65 A HA -0.053 5.191 4.320 1.539 0.000 0.220 65 A C 1.356 178.910 177.584 -0.050 0.000 1.158 65 A CA 2.093 54.077 52.037 -0.087 0.000 0.665 65 A CB -0.932 18.025 19.000 -0.071 0.000 0.795 65 A HN 0.931 nan 8.150 nan 0.000 0.460 66 D N -1.022 119.363 120.400 -0.027 0.000 2.371 66 D HA -0.051 5.513 4.640 1.539 0.000 0.234 66 D C 0.553 176.873 176.300 0.033 0.000 1.049 66 D CA 0.625 54.639 54.000 0.023 0.000 0.907 66 D CB -0.565 40.283 40.800 0.080 0.000 0.891 66 D HN 0.537 nan 8.370 nan 0.000 0.531 67 K N -1.667 118.741 120.400 0.014 0.000 3.500 67 K HA -0.164 5.080 4.320 1.539 0.000 0.313 67 K C -0.344 176.293 176.600 0.061 0.000 1.338 67 K CA 0.724 57.037 56.287 0.043 0.000 0.963 67 K CB -1.922 30.618 32.500 0.066 0.000 1.267 67 K HN 0.303 nan 8.250 nan 0.000 0.448 68 L N 1.222 122.479 121.223 0.056 0.000 2.342 68 L HA 0.587 5.851 4.340 1.539 0.000 0.271 68 L C 0.294 177.200 176.870 0.061 0.000 1.008 68 L CA -1.197 53.670 54.840 0.045 0.000 0.818 68 L CB 1.530 43.634 42.059 0.075 0.000 1.296 68 L HN -0.006 nan 8.230 nan 0.000 0.427 69 I N 2.229 122.742 120.570 -0.096 0.000 2.359 69 I HA 0.357 5.450 4.170 1.539 0.000 0.294 69 I C -0.226 175.818 176.117 -0.121 0.000 0.987 69 I CA -0.520 60.704 61.300 -0.126 0.000 1.225 69 I CB 1.424 39.194 38.000 -0.385 0.000 1.366 69 I HN 0.520 nan 8.210 nan 0.000 0.466 70 K N 6.162 126.559 120.400 -0.006 0.000 2.318 70 K HA 0.648 5.892 4.320 1.539 0.000 0.249 70 K C -1.202 175.221 176.600 -0.294 0.000 0.942 70 K CA -0.843 55.319 56.287 -0.208 0.000 0.808 70 K CB 2.622 34.953 32.500 -0.282 0.000 1.189 70 K HN 0.336 nan 8.250 nan 0.000 0.428 71 I N 1.800 122.028 120.570 -0.571 0.000 2.441 71 I HA 0.422 5.515 4.170 1.539 0.000 0.295 71 I C -0.999 174.798 176.117 -0.534 0.000 0.994 71 I CA -0.818 60.254 61.300 -0.381 0.000 1.144 71 I CB 0.903 38.671 38.000 -0.386 0.000 1.314 71 I HN 0.597 nan 8.210 nan 0.000 0.445 72 W N 2.690 124.030 121.300 0.067 0.000 2.936 72 W HA 0.648 6.227 4.660 1.532 0.000 0.338 72 W C 0.449 177.065 176.519 0.161 0.000 1.121 72 W CA -1.031 56.361 57.345 0.078 0.000 1.209 72 W CB 1.317 30.820 29.460 0.072 0.000 1.420 72 W HN 0.661 nan 8.180 nan 0.000 0.516 73 G N 0.732 109.722 108.800 0.316 0.000 2.343 73 G HA2 0.376 5.260 3.960 1.539 0.000 0.254 73 G HA3 0.376 5.260 3.960 1.539 0.000 0.254 73 G C 0.764 175.727 174.900 0.105 0.000 1.277 73 G CA 0.170 45.385 45.100 0.190 0.000 0.909 73 G HN 0.816 nan 8.290 nan 0.000 0.502 74 A N 2.632 125.435 122.820 -0.029 0.000 2.015 74 A HA 0.041 5.284 4.320 1.539 0.000 0.219 74 A C 1.605 179.074 177.584 -0.192 0.000 1.163 74 A CA 1.168 53.153 52.037 -0.086 0.000 0.646 74 A CB -0.174 18.672 19.000 -0.256 0.000 0.806 74 A HN 0.741 nan 8.150 nan 0.000 0.448 75 Y N -0.473 119.899 120.300 0.121 0.000 2.535 75 Y HA 0.111 5.588 4.550 1.544 0.000 0.266 75 Y C 1.439 177.415 175.900 0.126 0.000 1.088 75 Y CA 0.204 58.368 58.100 0.106 0.000 1.285 75 Y CB 0.180 38.660 38.460 0.034 0.000 1.166 75 Y HN 0.502 nan 8.280 nan 0.000 0.525 76 D N -1.960 118.469 120.400 0.048 0.000 2.433 76 D HA 0.194 5.757 4.640 1.539 0.000 0.211 76 D C 1.804 177.553 176.300 -0.920 0.000 1.114 76 D CA 0.563 54.410 54.000 -0.256 0.000 0.837 76 D CB -0.018 40.750 40.800 -0.053 0.000 0.984 76 D HN 0.217 nan 8.370 nan 0.000 0.505 77 G N 1.209 109.633 108.800 -0.627 0.000 2.180 77 G HA2 -0.390 4.494 3.960 1.539 0.000 0.263 77 G HA3 -0.390 4.494 3.960 1.539 0.000 0.263 77 G C 0.221 175.064 174.900 -0.096 0.000 0.989 77 G CA 0.521 45.335 45.100 -0.476 0.000 0.692 77 G HN 0.614 nan 8.290 nan 0.000 0.526 78 K N 0.070 120.451 120.400 -0.031 0.000 2.379 78 K HA 0.377 5.620 4.320 1.539 0.000 0.284 78 K C 0.434 177.175 176.600 0.235 0.000 1.044 78 K CA -0.936 55.410 56.287 0.098 0.000 0.974 78 K CB 0.016 32.538 32.500 0.037 0.000 0.962 78 K HN 0.141 nan 8.250 nan 0.000 0.474 79 F N 4.713 124.750 119.950 0.145 0.000 2.602 79 F HA 0.013 5.461 4.527 1.535 0.000 0.385 79 F C 0.893 176.577 175.800 -0.193 0.000 1.063 79 F CA 1.274 59.175 58.000 -0.165 0.000 1.233 79 F CB 0.676 39.511 39.000 -0.275 0.000 1.067 79 F HN 0.849 nan 8.300 nan 0.000 0.564 80 E N 5.957 125.503 120.200 -1.090 0.000 2.152 80 E HA 0.213 5.486 4.350 1.539 0.000 0.195 80 E C 0.065 175.958 176.600 -1.179 0.000 0.934 80 E CA 0.943 56.842 56.400 -0.834 0.000 0.869 80 E CB -0.079 29.370 29.700 -0.418 0.000 0.842 80 E HN 0.736 nan 8.360 nan 0.000 0.472 81 K N -1.910 117.620 120.400 -1.450 0.000 2.642 81 K HA 0.483 5.726 4.320 1.539 0.000 0.290 81 K C -1.439 174.826 176.600 -0.559 0.000 1.006 81 K CA -0.542 55.200 56.287 -0.908 0.000 0.869 81 K CB 1.448 33.651 32.500 -0.494 0.000 1.499 81 K HN 0.014 nan 8.250 nan 0.000 0.403 82 T N 1.869 116.309 114.554 -0.190 0.000 2.794 82 T HA 0.496 5.770 4.350 1.539 0.000 0.280 82 T C -0.308 174.252 174.700 -0.234 0.000 0.987 82 T CA -0.633 61.384 62.100 -0.138 0.000 0.993 82 T CB 0.470 69.320 68.868 -0.029 0.000 0.939 82 T HN 0.395 nan 8.240 nan 0.000 0.449 83 I N 3.506 123.875 120.570 -0.336 0.000 2.362 83 I HA 0.404 5.497 4.170 1.539 0.000 0.289 83 I C 0.293 176.092 176.117 -0.530 0.000 0.994 83 I CA -0.504 60.488 61.300 -0.513 0.000 1.158 83 I CB 1.379 38.896 38.000 -0.805 0.000 1.315 83 I HN 0.671 nan 8.210 nan 0.000 0.451 84 S N 3.267 118.745 115.700 -0.370 0.000 2.568 84 S HA 0.920 6.313 4.470 1.539 0.000 0.293 84 S C 0.174 174.814 174.600 0.066 0.000 1.089 84 S CA -0.014 58.094 58.200 -0.153 0.000 0.945 84 S CB 2.413 65.580 63.200 -0.056 0.000 1.077 84 S HN 0.937 nan 8.310 nan 0.000 0.485 85 G N 0.219 109.131 108.800 0.187 0.000 3.751 85 G HA2 0.030 4.913 3.960 1.539 0.000 0.216 85 G HA3 0.030 4.913 3.960 1.539 0.000 0.216 85 G C -0.154 174.831 174.900 0.142 0.000 0.911 85 G CA -0.537 44.712 45.100 0.248 0.000 0.869 85 G HN 0.739 nan 8.290 nan 0.000 0.462 86 H N 1.059 120.274 119.070 0.241 0.000 2.790 86 H HA 0.296 5.777 4.556 1.542 0.000 0.358 86 H C 0.940 176.318 175.328 0.082 0.000 1.103 86 H CA 0.678 56.814 56.048 0.147 0.000 1.426 86 H CB 1.506 31.355 29.762 0.145 0.000 1.424 86 H HN 0.209 nan 8.280 nan 0.000 0.599 87 K N 1.567 122.094 120.400 0.212 0.000 2.323 87 K HA 0.207 5.451 4.320 1.539 0.000 0.197 87 K C 0.335 176.989 176.600 0.090 0.000 1.043 87 K CA 0.447 56.805 56.287 0.119 0.000 0.997 87 K CB 0.668 33.224 32.500 0.093 0.000 0.807 87 K HN 0.315 nan 8.250 nan 0.000 0.497 88 L N -1.478 119.799 121.223 0.090 0.000 2.194 88 L HA 0.415 5.678 4.340 1.539 0.000 0.248 88 L C 0.349 177.209 176.870 -0.017 0.000 1.071 88 L CA -1.385 53.470 54.840 0.025 0.000 0.901 88 L CB 1.175 43.240 42.059 0.010 0.000 1.497 88 L HN -0.038 nan 8.230 nan 0.000 0.442 89 G N 0.303 109.061 108.800 -0.070 0.000 2.554 89 G HA2 0.405 5.288 3.960 1.539 0.000 0.238 89 G HA3 0.405 5.288 3.960 1.539 0.000 0.238 89 G C -0.618 174.189 174.900 -0.155 0.000 1.259 89 G CA -0.233 44.806 45.100 -0.101 0.000 0.843 89 G HN 0.335 nan 8.290 nan 0.000 0.582 90 I N 0.551 121.027 120.570 -0.156 0.000 2.377 90 I HA 0.180 5.273 4.170 1.539 0.000 0.293 90 I C 0.843 176.859 176.117 -0.168 0.000 0.987 90 I CA -0.425 60.758 61.300 -0.195 0.000 1.185 90 I CB 2.174 40.080 38.000 -0.156 0.000 1.341 90 I HN 0.448 nan 8.210 nan 0.000 0.455 91 S N 2.273 117.862 115.700 -0.185 0.000 2.502 91 S HA 0.124 5.517 4.470 1.539 0.000 0.215 91 S C -0.125 174.387 174.600 -0.147 0.000 1.009 91 S CA 0.193 58.248 58.200 -0.242 0.000 0.908 91 S CB 0.010 62.935 63.200 -0.459 0.000 0.801 91 S HN 0.730 nan 8.310 nan 0.000 0.505 92 D N -0.561 119.801 120.400 -0.064 0.000 2.706 92 D HA 0.473 6.037 4.640 1.539 0.000 0.225 92 D C -1.695 174.629 176.300 0.041 0.000 1.241 92 D CA -0.225 53.808 54.000 0.056 0.000 0.784 92 D CB 2.002 42.880 40.800 0.129 0.000 1.521 92 D HN -0.064 nan 8.370 nan 0.000 0.461 93 V N 0.758 120.701 119.914 0.049 0.000 3.078 93 V HA 1.009 6.052 4.120 1.539 0.000 0.311 93 V C -1.531 174.609 176.094 0.076 0.000 1.138 93 V CA -0.075 62.241 62.300 0.027 0.000 1.007 93 V CB 1.817 33.602 31.823 -0.064 0.000 1.045 93 V HN 0.910 nan 8.190 nan 0.000 0.432 94 A N 3.659 126.535 122.820 0.093 0.000 2.589 94 A HA 0.775 6.018 4.320 1.539 0.000 0.296 94 A C -2.036 175.729 177.584 0.301 0.000 1.062 94 A CA -0.570 51.624 52.037 0.262 0.000 0.686 94 A CB 1.085 20.306 19.000 0.369 0.000 1.282 94 A HN 0.839 nan 8.150 nan 0.000 0.404 95 W N 1.455 122.951 121.300 0.327 0.000 2.448 95 W HA 0.567 6.135 4.660 1.513 0.000 0.339 95 W C 0.992 177.473 176.519 -0.064 0.000 1.124 95 W CA 0.205 57.650 57.345 0.167 0.000 1.262 95 W CB 1.693 31.227 29.460 0.123 0.000 1.251 95 W HN 0.859 nan 8.180 nan 0.000 0.597 96 S N 0.137 115.621 115.700 -0.360 0.000 2.603 96 S HA 0.164 5.557 4.470 1.539 0.000 0.268 96 S C 0.914 175.430 174.600 -0.141 0.000 1.317 96 S CA -0.406 57.337 58.200 -0.762 0.000 1.012 96 S CB 1.376 63.990 63.200 -0.976 0.000 0.926 96 S HN 0.450 nan 8.310 nan 0.000 0.539 97 S N 1.395 117.030 115.700 -0.109 0.000 2.383 97 S HA -0.144 5.250 4.470 1.539 0.000 0.229 97 S C 1.464 176.062 174.600 -0.004 0.000 1.030 97 S CA 1.598 59.789 58.200 -0.014 0.000 1.002 97 S CB -0.656 62.537 63.200 -0.012 0.000 0.829 97 S HN 0.973 nan 8.310 nan 0.000 0.467 98 D N 0.496 120.891 120.400 -0.009 0.000 2.349 98 D HA 0.086 5.650 4.640 1.539 0.000 0.224 98 D C 0.409 176.760 176.300 0.085 0.000 1.029 98 D CA 0.587 54.602 54.000 0.025 0.000 0.879 98 D CB -0.487 40.325 40.800 0.021 0.000 0.906 98 D HN 0.167 nan 8.370 nan 0.000 0.528 99 S N -1.119 114.656 115.700 0.124 0.000 3.270 99 S HA -0.273 5.121 4.470 1.539 0.000 0.293 99 S C 0.793 175.652 174.600 0.432 0.000 1.278 99 S CA 1.032 59.400 58.200 0.281 0.000 1.038 99 S CB -2.409 60.891 63.200 0.166 0.000 1.218 99 S HN 0.636 nan 8.310 nan 0.000 0.659 100 N N -0.109 118.736 118.700 0.241 0.000 2.405 100 N HA 0.325 5.988 4.740 1.539 0.000 0.175 100 N C 0.162 175.740 175.510 0.113 0.000 1.051 100 N CA 0.534 53.686 53.050 0.169 0.000 0.899 100 N CB 0.278 38.825 38.487 0.100 0.000 1.000 100 N HN 0.403 nan 8.380 nan 0.000 0.451 101 L N 1.037 122.308 121.223 0.079 0.000 2.341 101 L HA 0.563 5.826 4.340 1.539 0.000 0.267 101 L C -0.935 175.958 176.870 0.039 0.000 1.009 101 L CA -0.813 54.053 54.840 0.044 0.000 0.819 101 L CB 2.183 44.251 42.059 0.015 0.000 1.323 101 L HN -0.098 nan 8.230 nan 0.000 0.425 102 L N 1.837 123.122 121.223 0.104 0.000 2.341 102 L HA 0.698 5.962 4.340 1.539 0.000 0.267 102 L C -0.739 176.370 176.870 0.398 0.000 1.009 102 L CA -0.873 54.034 54.840 0.112 0.000 0.819 102 L CB 2.513 44.467 42.059 -0.175 0.000 1.323 102 L HN 0.260 nan 8.230 nan 0.000 0.425 103 V N 1.277 121.412 119.914 0.368 0.000 2.604 103 V HA 0.738 5.782 4.120 1.539 0.000 0.305 103 V C -0.446 175.763 176.094 0.192 0.000 1.043 103 V CA -0.147 62.264 62.300 0.184 0.000 0.888 103 V CB 2.248 33.992 31.823 -0.132 0.000 0.995 103 V HN 0.894 nan 8.190 nan 0.000 0.429 104 S N 5.197 121.057 115.700 0.265 0.000 2.566 104 S HA 0.937 6.331 4.470 1.539 0.000 0.298 104 S C -0.466 174.211 174.600 0.127 0.000 1.083 104 S CA -0.338 58.004 58.200 0.236 0.000 0.978 104 S CB 1.963 65.414 63.200 0.418 0.000 1.073 104 S HN 1.615 nan 8.310 nan 0.000 0.491 105 A N 1.165 123.990 122.820 0.007 0.000 2.318 105 A HA 0.815 6.059 4.320 1.539 0.000 0.317 105 A C -0.133 177.348 177.584 -0.172 0.000 1.159 105 A CA -0.676 51.336 52.037 -0.042 0.000 0.799 105 A CB 1.239 20.247 19.000 0.015 0.000 1.194 105 A HN 0.939 nan 8.150 nan 0.000 0.479 106 S N 0.786 116.359 115.700 -0.212 0.000 2.568 106 S HA 0.432 5.825 4.470 1.539 0.000 0.293 106 S C 0.048 174.618 174.600 -0.051 0.000 1.089 106 S CA -0.524 57.509 58.200 -0.278 0.000 0.945 106 S CB 1.266 64.092 63.200 -0.623 0.000 1.077 106 S HN 0.594 nan 8.310 nan 0.000 0.485 107 D N 1.609 121.973 120.400 -0.061 0.000 2.309 107 D HA -0.077 5.487 4.640 1.539 0.000 0.212 107 D C 1.092 177.510 176.300 0.196 0.000 0.968 107 D CA 1.095 55.128 54.000 0.055 0.000 0.882 107 D CB -0.149 40.505 40.800 -0.243 0.000 0.918 107 D HN 0.761 nan 8.370 nan 0.000 0.503 108 D N 0.247 120.712 120.400 0.107 0.000 2.358 108 D HA -0.105 5.458 4.640 1.539 0.000 0.241 108 D C 0.390 176.772 176.300 0.137 0.000 1.094 108 D CA 0.175 54.254 54.000 0.132 0.000 0.907 108 D CB -0.223 40.665 40.800 0.145 0.000 0.893 108 D HN 0.090 nan 8.370 nan 0.000 0.528 109 K N -1.888 118.602 120.400 0.150 0.000 3.553 109 K HA -0.172 5.072 4.320 1.539 0.000 0.303 109 K C 0.158 176.859 176.600 0.169 0.000 1.327 109 K CA 1.391 57.771 56.287 0.155 0.000 0.983 109 K CB -2.435 30.141 32.500 0.126 0.000 1.275 109 K HN 0.572 nan 8.250 nan 0.000 0.453 110 T N -1.154 113.483 114.554 0.139 0.000 2.950 110 T HA 0.735 6.008 4.350 1.539 0.000 0.288 110 T C -0.075 174.676 174.700 0.086 0.000 1.035 110 T CA -1.120 61.036 62.100 0.094 0.000 1.028 110 T CB 1.873 70.781 68.868 0.066 0.000 1.109 110 T HN 0.085 nan 8.240 nan 0.000 0.514 111 L N 0.881 122.054 121.223 -0.083 0.000 2.334 111 L HA 0.675 5.939 4.340 1.539 0.000 0.272 111 L C 0.210 176.977 176.870 -0.173 0.000 1.020 111 L CA -0.791 53.992 54.840 -0.096 0.000 0.812 111 L CB 1.577 43.449 42.059 -0.312 0.000 1.264 111 L HN 0.664 nan 8.230 nan 0.000 0.439 112 K N 2.132 122.449 120.400 -0.138 0.000 2.443 112 K HA 0.613 5.856 4.320 1.539 0.000 0.252 112 K C -1.327 174.927 176.600 -0.578 0.000 0.933 112 K CA -0.496 55.471 56.287 -0.534 0.000 0.792 112 K CB 2.302 34.211 32.500 -0.985 0.000 1.185 112 K HN 0.405 nan 8.250 nan 0.000 0.425 113 I N 2.475 122.706 120.570 -0.565 0.000 2.342 113 I HA 0.303 5.396 4.170 1.539 0.000 0.291 113 I C -0.873 174.991 176.117 -0.422 0.000 1.010 113 I CA -0.533 60.580 61.300 -0.311 0.000 1.308 113 I CB 0.569 38.493 38.000 -0.126 0.000 1.400 113 I HN 0.393 nan 8.210 nan 0.000 0.488 114 W N 4.763 126.050 121.300 -0.023 0.000 2.632 114 W HA 0.315 5.893 4.660 1.531 0.000 0.328 114 W C -0.058 176.426 176.519 -0.059 0.000 1.044 114 W CA -0.671 56.635 57.345 -0.066 0.000 1.225 114 W CB 0.894 30.288 29.460 -0.110 0.000 1.396 114 W HN 0.361 nan 8.180 nan 0.000 0.499 115 D N 2.129 122.628 120.400 0.166 0.000 2.325 115 D HA 0.066 5.629 4.640 1.539 0.000 0.251 115 D C 0.863 177.179 176.300 0.027 0.000 1.196 115 D CA 0.124 54.169 54.000 0.076 0.000 0.866 115 D CB 1.842 42.669 40.800 0.046 0.000 1.101 115 D HN 0.244 nan 8.370 nan 0.000 0.476 116 V N 3.841 123.732 119.914 -0.039 0.000 2.307 116 V HA -0.254 4.790 4.120 1.539 0.000 0.245 116 V C 2.601 178.570 176.094 -0.208 0.000 1.045 116 V CA 2.054 64.250 62.300 -0.174 0.000 1.024 116 V CB -0.728 30.957 31.823 -0.230 0.000 0.651 116 V HN 0.706 nan 8.190 nan 0.000 0.449 117 S N 1.336 116.953 115.700 -0.138 0.000 2.368 117 S HA -0.202 5.191 4.470 1.539 0.000 0.225 117 S C 2.087 176.635 174.600 -0.087 0.000 1.030 117 S CA 1.763 59.897 58.200 -0.110 0.000 0.999 117 S CB -0.650 62.529 63.200 -0.034 0.000 0.844 117 S HN 0.724 nan 8.310 nan 0.000 0.459 118 S N 0.424 116.092 115.700 -0.053 0.000 2.439 118 S HA 0.426 5.819 4.470 1.539 0.000 0.224 118 S C 1.857 176.432 174.600 -0.041 0.000 1.029 118 S CA 0.758 58.937 58.200 -0.036 0.000 0.946 118 S CB -0.722 62.473 63.200 -0.007 0.000 0.797 118 S HN 1.583 nan 8.310 nan 0.000 0.504 119 G N 0.673 109.449 108.800 -0.040 0.000 2.179 119 G HA2 -0.263 4.621 3.960 1.539 0.000 0.260 119 G HA3 -0.263 4.621 3.960 1.539 0.000 0.260 119 G C 0.012 174.991 174.900 0.131 0.000 0.977 119 G CA 0.349 45.428 45.100 -0.035 0.000 0.641 119 G HN 0.611 nan 8.290 nan 0.000 0.533 120 K N 0.169 120.650 120.400 0.135 0.000 2.270 120 K HA 0.485 5.729 4.320 1.539 0.000 0.276 120 K C 0.788 177.510 176.600 0.202 0.000 1.023 120 K CA -0.102 56.279 56.287 0.155 0.000 0.955 120 K CB 0.976 33.508 32.500 0.054 0.000 0.975 120 K HN 0.365 nan 8.250 nan 0.000 0.471 121 C N 5.892 125.226 119.300 0.058 0.000 2.619 121 C HA 0.164 5.547 4.460 1.539 0.000 0.389 121 C C 1.528 176.358 174.990 -0.266 0.000 1.314 121 C CA -0.468 58.300 59.018 -0.418 0.000 1.678 121 C CB -1.655 25.667 27.740 -0.697 0.000 2.398 121 C HN 0.857 nan 8.230 nan 0.000 0.582 122 L N 4.140 125.213 121.223 -0.250 0.000 2.162 122 L HA 0.191 5.455 4.340 1.539 0.000 0.205 122 L C 1.136 177.901 176.870 -0.175 0.000 1.086 122 L CA 1.100 55.850 54.840 -0.148 0.000 0.778 122 L CB -0.398 41.613 42.059 -0.079 0.000 0.928 122 L HN 0.599 nan 8.230 nan 0.000 0.446 123 K N -0.142 120.100 120.400 -0.264 0.000 2.523 123 K HA 0.390 5.634 4.320 1.539 0.000 0.257 123 K C -1.177 175.221 176.600 -0.338 0.000 0.932 123 K CA -0.285 55.861 56.287 -0.236 0.000 0.812 123 K CB 2.526 34.923 32.500 -0.172 0.000 1.326 123 K HN -0.286 nan 8.250 nan 0.000 0.433 124 T N 2.538 116.930 114.554 -0.269 0.000 2.772 124 T HA 0.349 5.623 4.350 1.539 0.000 0.288 124 T C -0.483 174.072 174.700 -0.241 0.000 0.994 124 T CA -0.639 61.293 62.100 -0.281 0.000 0.951 124 T CB 0.488 69.221 68.868 -0.224 0.000 0.933 124 T HN 0.103 nan 8.240 nan 0.000 0.447 125 L N 4.587 125.586 121.223 -0.372 0.000 2.282 125 L HA 0.396 5.660 4.340 1.539 0.000 0.287 125 L C 0.502 177.137 176.870 -0.391 0.000 1.075 125 L CA 0.132 54.605 54.840 -0.613 0.000 0.839 125 L CB -0.004 41.230 42.059 -1.374 0.000 1.219 125 L HN 0.403 nan 8.230 nan 0.000 0.434 126 K N 1.697 122.101 120.400 0.006 0.000 2.182 126 K HA 0.768 6.011 4.320 1.539 0.000 0.262 126 K C 0.552 177.364 176.600 0.355 0.000 0.957 126 K CA -0.099 56.283 56.287 0.157 0.000 0.842 126 K CB 2.153 34.704 32.500 0.085 0.000 1.099 126 K HN 0.672 nan 8.250 nan 0.000 0.438 127 G N 1.355 110.329 108.800 0.289 0.000 3.758 127 G HA2 -0.109 4.775 3.960 1.539 0.000 0.206 127 G HA3 -0.109 4.775 3.960 1.539 0.000 0.206 127 G C -0.290 174.657 174.900 0.079 0.000 0.946 127 G CA -0.505 44.684 45.100 0.148 0.000 0.885 127 G HN 0.547 nan 8.290 nan 0.000 0.392 128 H N 1.794 121.006 119.070 0.235 0.000 2.897 128 H HA 0.359 5.840 4.556 1.542 0.000 0.347 128 H C 1.344 176.727 175.328 0.091 0.000 1.068 128 H CA 1.225 57.366 56.048 0.155 0.000 1.426 128 H CB 1.648 31.528 29.762 0.197 0.000 1.410 128 H HN 0.347 nan 8.280 nan 0.000 0.597 129 S N 1.842 117.656 115.700 0.190 0.000 2.572 129 S HA 0.103 5.496 4.470 1.539 0.000 0.228 129 S C 0.611 175.225 174.600 0.023 0.000 0.963 129 S CA -0.480 57.769 58.200 0.082 0.000 0.939 129 S CB 0.336 63.564 63.200 0.046 0.000 0.804 129 S HN 0.574 nan 8.310 nan 0.000 0.480 130 N N -0.152 118.567 118.700 0.031 0.000 3.277 130 N HA 0.310 5.974 4.740 1.539 0.000 0.278 130 N C -1.864 173.615 175.510 -0.051 0.000 1.544 130 N CA -0.772 52.199 53.050 -0.133 0.000 0.869 130 N CB 0.417 38.817 38.487 -0.146 0.000 1.584 130 N HN 0.047 nan 8.380 nan 0.000 0.564 131 Y N 0.280 120.585 120.300 0.008 0.000 2.810 131 Y HA 0.060 5.533 4.550 1.538 0.000 0.332 131 Y C 0.733 176.659 175.900 0.043 0.000 1.243 131 Y CA -0.281 57.801 58.100 -0.031 0.000 1.537 131 Y CB -0.303 38.029 38.460 -0.212 0.000 1.265 131 Y HN -0.008 nan 8.280 nan 0.000 0.572 132 V N 4.997 125.014 119.914 0.172 0.000 2.498 132 V HA 0.049 5.092 4.120 1.539 0.000 0.279 132 V C 0.318 176.529 176.094 0.196 0.000 1.048 132 V CA -0.271 62.081 62.300 0.086 0.000 0.967 132 V CB 0.777 32.629 31.823 0.048 0.000 0.988 132 V HN 0.848 nan 8.190 nan 0.000 0.473 133 F N 3.526 123.523 119.950 0.077 0.000 2.667 133 F HA 0.348 5.812 4.527 1.562 0.000 0.288 133 F C 0.844 176.721 175.800 0.129 0.000 1.086 133 F CA -0.177 57.905 58.000 0.136 0.000 1.297 133 F CB 0.738 39.893 39.000 0.258 0.000 1.059 133 F HN 0.639 nan 8.300 nan 0.000 0.624 134 C N -0.157 119.270 119.300 0.212 0.000 3.086 134 C HA 0.799 6.182 4.460 1.539 0.000 0.311 134 C C -0.667 174.429 174.990 0.178 0.000 1.260 134 C CA -1.325 57.803 59.018 0.183 0.000 1.426 134 C CB 0.829 28.717 27.740 0.247 0.000 1.826 134 C HN 0.554 nan 8.230 nan 0.000 0.474 135 C N 1.502 120.918 119.300 0.193 0.000 3.239 135 C HA 0.910 6.293 4.460 1.539 0.000 0.329 135 C C -1.483 173.647 174.990 0.234 0.000 1.252 135 C CA -0.320 58.803 59.018 0.175 0.000 1.323 135 C CB 1.317 29.116 27.740 0.098 0.000 1.663 135 C HN 1.141 nan 8.230 nan 0.000 0.487 136 N N -0.048 118.795 118.700 0.239 0.000 2.555 136 N HA 0.525 6.189 4.740 1.539 0.000 0.265 136 N C -1.654 174.066 175.510 0.350 0.000 1.135 136 N CA -0.297 52.974 53.050 0.367 0.000 0.925 136 N CB 1.653 40.435 38.487 0.493 0.000 1.662 136 N HN 0.738 nan 8.380 nan 0.000 0.489 137 F N 1.321 121.474 119.950 0.338 0.000 2.410 137 F HA 0.226 5.670 4.527 1.527 0.000 0.334 137 F C 1.526 177.407 175.800 0.133 0.000 1.134 137 F CA -0.406 57.735 58.000 0.234 0.000 1.227 137 F CB 0.628 39.726 39.000 0.164 0.000 1.194 137 F HN 0.425 nan 8.300 nan 0.000 0.571 138 N N 2.202 120.828 118.700 -0.125 0.000 2.445 138 N HA 0.198 5.861 4.740 1.539 0.000 0.264 138 N C -2.349 173.072 175.510 -0.148 0.000 1.227 138 N CA -1.931 50.739 53.050 -0.635 0.000 0.963 138 N CB -0.134 37.530 38.487 -1.372 0.000 1.188 138 N HN 0.131 nan 8.380 nan 0.000 0.491 139 P HA -0.236 nan 4.420 nan 0.000 0.216 139 P C 1.381 178.657 177.300 -0.040 0.000 1.157 139 P CA 1.942 65.014 63.100 -0.047 0.000 0.880 139 P CB 0.164 31.828 31.700 -0.060 0.000 0.791 140 Q N -1.027 118.732 119.800 -0.069 0.000 2.167 140 Q HA -0.105 5.159 4.340 1.539 0.000 0.202 140 Q C 0.378 176.377 176.000 -0.002 0.000 0.970 140 Q CA 1.506 57.288 55.803 -0.036 0.000 0.855 140 Q CB -0.175 28.538 28.738 -0.043 0.000 0.911 140 Q HN -0.024 nan 8.270 nan 0.000 0.438 141 S N 0.429 116.147 115.700 0.030 0.000 3.482 141 S HA -0.150 5.243 4.470 1.539 0.000 0.294 141 S C 0.442 175.171 174.600 0.215 0.000 1.244 141 S CA 0.734 59.036 58.200 0.170 0.000 0.911 141 S CB -1.830 61.356 63.200 -0.022 0.000 1.070 141 S HN 0.795 nan 8.310 nan 0.000 0.614 142 N N 0.235 119.003 118.700 0.113 0.000 2.422 142 N HA 0.118 5.782 4.740 1.539 0.000 0.181 142 N C 0.065 175.648 175.510 0.121 0.000 1.080 142 N CA 0.302 53.416 53.050 0.107 0.000 0.893 142 N CB 0.016 38.534 38.487 0.052 0.000 0.973 142 N HN 0.427 nan 8.380 nan 0.000 0.456 143 L N 0.759 122.045 121.223 0.106 0.000 2.370 143 L HA 0.584 5.847 4.340 1.539 0.000 0.266 143 L C -0.515 176.437 176.870 0.136 0.000 1.002 143 L CA -0.989 53.922 54.840 0.118 0.000 0.818 143 L CB 2.202 44.307 42.059 0.077 0.000 1.325 143 L HN -0.050 nan 8.230 nan 0.000 0.418 144 I N 1.611 122.290 120.570 0.182 0.000 2.509 144 I HA 0.530 5.623 4.170 1.539 0.000 0.293 144 I C -0.763 175.599 176.117 0.408 0.000 1.020 144 I CA -0.963 60.423 61.300 0.143 0.000 1.088 144 I CB 2.351 40.241 38.000 -0.183 0.000 1.267 144 I HN 0.215 nan 8.210 nan 0.000 0.430 145 V N 5.593 125.751 119.914 0.407 0.000 2.483 145 V HA 0.711 5.754 4.120 1.539 0.000 0.295 145 V C -0.228 176.020 176.094 0.257 0.000 1.035 145 V CA -0.012 62.436 62.300 0.247 0.000 0.896 145 V CB 1.924 33.675 31.823 -0.120 0.000 0.986 145 V HN 0.869 nan 8.190 nan 0.000 0.447 146 S N 4.351 120.253 115.700 0.336 0.000 2.568 146 S HA 0.918 6.312 4.470 1.539 0.000 0.293 146 S C -0.313 174.449 174.600 0.270 0.000 1.089 146 S CA -0.260 58.155 58.200 0.357 0.000 0.945 146 S CB 1.869 65.444 63.200 0.626 0.000 1.077 146 S HN 1.358 nan 8.310 nan 0.000 0.485 147 G N 0.079 108.980 108.800 0.168 0.000 2.566 147 G HA2 0.625 5.509 3.960 1.539 0.000 0.311 147 G HA3 0.625 5.509 3.960 1.539 0.000 0.311 147 G C -0.929 173.973 174.900 0.004 0.000 1.322 147 G CA -0.636 44.526 45.100 0.102 0.000 0.969 147 G HN 0.941 nan 8.290 nan 0.000 0.490 148 S N 0.823 116.470 115.700 -0.090 0.000 2.634 148 S HA 0.573 5.966 4.470 1.539 0.000 0.296 148 S C 0.347 174.988 174.600 0.069 0.000 1.104 148 S CA -0.617 57.530 58.200 -0.089 0.000 0.920 148 S CB 1.107 64.002 63.200 -0.508 0.000 1.111 148 S HN 0.318 nan 8.310 nan 0.000 0.493 149 F N 1.893 121.797 119.950 -0.077 0.000 2.365 149 F HA 0.009 5.452 4.527 1.528 0.000 0.300 149 F C 2.032 177.767 175.800 -0.108 0.000 1.090 149 F CA 1.508 59.435 58.000 -0.120 0.000 1.408 149 F CB -0.246 38.691 39.000 -0.106 0.000 1.060 149 F HN 0.771 nan 8.300 nan 0.000 0.534 150 D N -0.059 120.390 120.400 0.082 0.000 2.392 150 D HA -0.196 5.368 4.640 1.539 0.000 0.228 150 D C 0.565 176.886 176.300 0.034 0.000 1.003 150 D CA 0.900 54.934 54.000 0.056 0.000 0.917 150 D CB -0.763 40.104 40.800 0.112 0.000 0.890 150 D HN 0.539 nan 8.370 nan 0.000 0.532 151 E N -1.700 118.501 120.200 0.002 0.000 4.028 151 E HA -0.209 5.064 4.350 1.539 0.000 0.343 151 E C -0.237 176.396 176.600 0.056 0.000 0.700 151 E CA 0.920 57.324 56.400 0.007 0.000 1.288 151 E CB -2.076 27.623 29.700 -0.001 0.000 1.677 151 E HN 0.538 nan 8.360 nan 0.000 0.424 152 S N -0.188 115.558 115.700 0.077 0.000 2.651 152 S HA 0.669 6.063 4.470 1.539 0.000 0.291 152 S C -0.003 174.659 174.600 0.102 0.000 1.141 152 S CA -0.729 57.510 58.200 0.065 0.000 1.027 152 S CB 2.552 65.795 63.200 0.072 0.000 1.043 152 S HN 0.077 nan 8.310 nan 0.000 0.530 153 V N 2.314 122.205 119.914 -0.038 0.000 2.417 153 V HA 0.550 5.593 4.120 1.539 0.000 0.291 153 V C -0.014 176.009 176.094 -0.119 0.000 1.024 153 V CA -0.675 61.586 62.300 -0.064 0.000 0.861 153 V CB 1.392 33.041 31.823 -0.291 0.000 0.985 153 V HN 0.896 nan 8.190 nan 0.000 0.436 154 R N 4.361 124.855 120.500 -0.010 0.000 2.637 154 R HA 0.714 5.978 4.340 1.539 0.000 0.291 154 R C -1.229 174.921 176.300 -0.249 0.000 0.963 154 R CA -0.736 55.196 56.100 -0.280 0.000 0.901 154 R CB 2.422 32.375 30.300 -0.578 0.000 1.160 154 R HN 0.581 nan 8.270 nan 0.000 0.457 155 I N 1.894 122.236 120.570 -0.380 0.000 2.378 155 I HA 0.368 5.461 4.170 1.539 0.000 0.291 155 I C -0.949 175.009 176.117 -0.265 0.000 0.992 155 I CA -0.583 60.626 61.300 -0.152 0.000 1.154 155 I CB 1.123 39.101 38.000 -0.037 0.000 1.315 155 I HN 0.360 nan 8.210 nan 0.000 0.448 156 W N 3.758 125.072 121.300 0.023 0.000 2.666 156 W HA 0.381 5.962 4.660 1.535 0.000 0.334 156 W C -0.354 176.172 176.519 0.011 0.000 1.051 156 W CA -0.614 56.730 57.345 -0.003 0.000 1.224 156 W CB 0.902 30.348 29.460 -0.024 0.000 1.405 156 W HN 0.344 nan 8.180 nan 0.000 0.513 157 D N 0.983 121.522 120.400 0.231 0.000 2.317 157 D HA 0.169 5.733 4.640 1.539 0.000 0.252 157 D C 0.794 177.185 176.300 0.151 0.000 1.174 157 D CA 0.031 54.122 54.000 0.152 0.000 0.866 157 D CB 1.576 42.435 40.800 0.099 0.000 1.127 157 D HN 0.179 nan 8.370 nan 0.000 0.467 158 V N 4.806 124.801 119.914 0.136 0.000 2.343 158 V HA -0.188 4.855 4.120 1.539 0.000 0.247 158 V C 2.314 178.466 176.094 0.097 0.000 1.051 158 V CA 1.305 63.683 62.300 0.131 0.000 1.036 158 V CB -0.403 31.552 31.823 0.220 0.000 0.654 158 V HN 0.610 nan 8.190 nan 0.000 0.451 159 K N 0.584 121.035 120.400 0.085 0.000 2.025 159 K HA -0.127 5.116 4.320 1.539 0.000 0.207 159 K C 2.281 178.908 176.600 0.044 0.000 1.049 159 K CA 2.069 58.391 56.287 0.059 0.000 0.933 159 K CB -0.788 31.742 32.500 0.051 0.000 0.714 159 K HN 0.712 nan 8.250 nan 0.000 0.438 160 T N -3.446 111.140 114.554 0.052 0.000 3.044 160 T HA 0.145 5.418 4.350 1.539 0.000 0.255 160 T C 1.531 176.260 174.700 0.049 0.000 1.073 160 T CA 0.982 63.108 62.100 0.044 0.000 1.125 160 T CB 0.172 69.068 68.868 0.047 0.000 0.908 160 T HN 0.329 nan 8.240 nan 0.000 0.480 161 G N 1.981 110.826 108.800 0.075 0.000 2.179 161 G HA2 -0.304 4.579 3.960 1.539 0.000 0.260 161 G HA3 -0.304 4.579 3.960 1.539 0.000 0.260 161 G C 0.045 175.078 174.900 0.221 0.000 0.977 161 G CA 0.453 45.606 45.100 0.089 0.000 0.641 161 G HN 1.030 nan 8.290 nan 0.000 0.533 162 K N -0.090 120.422 120.400 0.188 0.000 2.185 162 K HA 0.612 5.855 4.320 1.539 0.000 0.271 162 K C 0.506 177.214 176.600 0.180 0.000 1.013 162 K CA -0.455 55.940 56.287 0.179 0.000 0.943 162 K CB 1.239 33.782 32.500 0.071 0.000 0.998 162 K HN 0.518 nan 8.250 nan 0.000 0.468 163 C N 5.585 124.872 119.300 -0.021 0.000 2.566 163 C HA 0.257 5.640 4.460 1.539 0.000 0.393 163 C C 1.292 176.100 174.990 -0.303 0.000 1.309 163 C CA -0.646 58.074 59.018 -0.497 0.000 1.801 163 C CB -1.669 25.494 27.740 -0.962 0.000 2.493 163 C HN 0.966 nan 8.230 nan 0.000 0.575 164 L N 3.963 125.025 121.223 -0.267 0.000 2.145 164 L HA 0.200 5.464 4.340 1.539 0.000 0.201 164 L C 1.095 177.855 176.870 -0.182 0.000 1.075 164 L CA 1.086 55.834 54.840 -0.155 0.000 0.773 164 L CB -0.365 41.649 42.059 -0.075 0.000 0.936 164 L HN 0.627 nan 8.230 nan 0.000 0.451 165 K N -0.600 119.650 120.400 -0.250 0.000 2.502 165 K HA 0.436 5.680 4.320 1.539 0.000 0.257 165 K C -1.177 175.232 176.600 -0.318 0.000 0.938 165 K CA -0.469 55.681 56.287 -0.229 0.000 0.819 165 K CB 2.481 34.882 32.500 -0.165 0.000 1.333 165 K HN -0.262 nan 8.250 nan 0.000 0.434 166 T N 2.702 117.092 114.554 -0.272 0.000 2.791 166 T HA 0.380 5.654 4.350 1.539 0.000 0.288 166 T C -0.316 174.237 174.700 -0.245 0.000 0.999 166 T CA -0.682 61.251 62.100 -0.279 0.000 0.952 166 T CB 0.347 69.069 68.868 -0.244 0.000 0.938 166 T HN 0.243 nan 8.240 nan 0.000 0.444 167 L N 5.713 126.750 121.223 -0.310 0.000 2.264 167 L HA 0.376 5.639 4.340 1.539 0.000 0.289 167 L C -1.869 174.812 176.870 -0.315 0.000 1.044 167 L CA -2.317 52.279 54.840 -0.407 0.000 0.807 167 L CB 1.020 42.600 42.059 -0.798 0.000 1.192 167 L HN 0.342 nan 8.230 nan 0.000 0.425 168 P HA 0.095 nan 4.420 nan 0.000 0.237 168 P C 0.417 177.672 177.300 -0.075 0.000 1.788 168 P CA -0.077 62.964 63.100 -0.098 0.000 1.061 168 P CB 0.800 32.474 31.700 -0.042 0.000 1.967 169 A N 1.990 124.719 122.820 -0.150 0.000 1.930 169 A HA 0.012 5.255 4.320 1.539 0.000 0.215 169 A C 0.506 177.941 177.584 -0.250 0.000 1.176 169 A CA 1.262 53.202 52.037 -0.162 0.000 0.632 169 A CB -0.546 18.297 19.000 -0.260 0.000 0.819 169 A HN 0.460 nan 8.150 nan 0.000 0.445 170 H N -2.931 116.193 119.070 0.090 0.000 2.966 170 H HA 0.428 5.908 4.556 1.541 0.000 0.330 170 H C 0.136 175.470 175.328 0.010 0.000 1.292 170 H CA -0.033 56.049 56.048 0.057 0.000 1.127 170 H CB 1.494 31.276 29.762 0.034 0.000 1.863 170 H HN 0.111 nan 8.280 nan 0.000 0.543 171 S N -0.185 115.602 115.700 0.145 0.000 2.601 171 S HA 0.335 5.728 4.470 1.539 0.000 0.244 171 S C -0.285 174.316 174.600 0.001 0.000 1.001 171 S CA -0.318 57.911 58.200 0.049 0.000 0.984 171 S CB 0.077 63.297 63.200 0.034 0.000 0.842 171 S HN 0.490 nan 8.310 nan 0.000 0.474 172 D N 0.615 121.003 120.400 -0.020 0.000 2.692 172 D HA 0.385 5.948 4.640 1.539 0.000 0.290 172 D C -3.261 172.896 176.300 -0.238 0.000 1.281 172 D CA -1.475 52.442 54.000 -0.138 0.000 0.804 172 D CB 1.417 42.145 40.800 -0.120 0.000 1.331 172 D HN -0.123 nan 8.370 nan 0.000 0.432 173 P HA -0.001 nan 4.420 nan 0.000 0.264 173 P C -0.347 176.696 177.300 -0.428 0.000 1.179 173 P CA 0.014 62.668 63.100 -0.744 0.000 0.763 173 P CB 0.461 31.059 31.700 -1.835 0.000 0.806 174 V N 3.181 122.935 119.914 -0.268 0.000 2.432 174 V HA 0.061 5.105 4.120 1.539 0.000 0.271 174 V C 1.480 177.538 176.094 -0.060 0.000 1.046 174 V CA 0.538 62.761 62.300 -0.128 0.000 0.945 174 V CB 0.662 32.496 31.823 0.019 0.000 0.992 174 V HN 0.681 nan 8.190 nan 0.000 0.471 175 S N 3.232 118.914 115.700 -0.030 0.000 2.470 175 S HA 0.478 5.872 4.470 1.539 0.000 0.222 175 S C 0.663 175.431 174.600 0.281 0.000 1.024 175 S CA 0.389 58.673 58.200 0.141 0.000 0.931 175 S CB 0.362 63.590 63.200 0.047 0.000 0.791 175 S HN 1.182 nan 8.310 nan 0.000 0.513 176 A N 0.801 123.682 122.820 0.102 0.000 2.589 176 A HA 0.698 5.941 4.320 1.539 0.000 0.296 176 A C -1.035 176.573 177.584 0.039 0.000 1.062 176 A CA -0.536 51.531 52.037 0.050 0.000 0.686 176 A CB 1.536 20.428 19.000 -0.181 0.000 1.282 176 A HN 1.031 nan 8.150 nan 0.000 0.404 177 V N -0.510 119.455 119.914 0.086 0.000 2.841 177 V HA 0.934 5.977 4.120 1.539 0.000 0.310 177 V C -0.926 175.278 176.094 0.183 0.000 1.090 177 V CA -0.585 61.769 62.300 0.089 0.000 0.930 177 V CB 1.561 33.423 31.823 0.065 0.000 1.014 177 V HN 1.504 nan 8.190 nan 0.000 0.425 178 H N 2.680 121.763 119.070 0.022 0.000 3.087 178 H HA 0.667 6.172 4.556 1.581 0.000 0.348 178 H C -1.914 173.541 175.328 0.212 0.000 1.092 178 H CA -0.794 55.350 56.048 0.160 0.000 1.285 178 H CB 1.600 31.472 29.762 0.184 0.000 1.875 178 H HN 0.667 nan 8.280 nan 0.000 0.512 179 F N 3.400 123.286 119.950 -0.106 0.000 2.389 179 F HA 0.186 5.632 4.527 1.531 0.000 0.337 179 F C 1.254 176.820 175.800 -0.389 0.000 1.112 179 F CA -0.214 57.714 58.000 -0.121 0.000 1.192 179 F CB 0.614 39.573 39.000 -0.068 0.000 1.185 179 F HN 0.690 nan 8.300 nan 0.000 0.552 180 N N 2.162 120.669 118.700 -0.322 0.000 2.285 180 N HA 0.036 5.699 4.740 1.539 0.000 0.262 180 N C 0.841 176.161 175.510 -0.317 0.000 1.299 180 N CA -0.431 52.144 53.050 -0.793 0.000 0.930 180 N CB 0.084 37.736 38.487 -1.391 0.000 1.157 180 N HN 0.672 nan 8.380 nan 0.000 0.532 181 R N -2.019 118.316 120.500 -0.275 0.000 2.237 181 R HA -0.053 5.210 4.340 1.539 0.000 0.219 181 R C 0.056 176.300 176.300 -0.094 0.000 1.080 181 R CA 1.588 57.615 56.100 -0.121 0.000 0.995 181 R CB -0.486 29.763 30.300 -0.085 0.000 0.875 181 R HN 0.717 nan 8.270 nan 0.000 0.462 182 D N -1.041 119.290 120.400 -0.115 0.000 2.469 182 D HA 0.109 5.673 4.640 1.539 0.000 0.213 182 D C 1.020 177.271 176.300 -0.082 0.000 1.135 182 D CA 0.315 54.266 54.000 -0.082 0.000 0.834 182 D CB 0.483 41.243 40.800 -0.066 0.000 1.009 182 D HN 0.309 nan 8.370 nan 0.000 0.507 183 G N 1.085 109.840 108.800 -0.076 0.000 2.184 183 G HA2 -0.396 4.488 3.960 1.539 0.000 0.264 183 G HA3 -0.396 4.488 3.960 1.539 0.000 0.264 183 G C 1.199 176.169 174.900 0.117 0.000 0.975 183 G CA 1.034 46.112 45.100 -0.036 0.000 0.642 183 G HN 0.688 nan 8.290 nan 0.000 0.536 184 S N -0.878 114.846 115.700 0.039 0.000 2.447 184 S HA 0.418 5.811 4.470 1.539 0.000 0.233 184 S C 0.958 175.617 174.600 0.098 0.000 1.006 184 S CA 1.069 59.303 58.200 0.058 0.000 0.957 184 S CB 0.090 63.296 63.200 0.009 0.000 0.773 184 S HN 0.740 nan 8.310 nan 0.000 0.507 185 L N 0.461 121.729 121.223 0.076 0.000 2.371 185 L HA 0.661 5.924 4.340 1.539 0.000 0.262 185 L C -0.914 176.047 176.870 0.152 0.000 1.006 185 L CA -1.011 53.882 54.840 0.089 0.000 0.818 185 L CB 2.054 44.093 42.059 -0.033 0.000 1.354 185 L HN 0.085 nan 8.230 nan 0.000 0.415 186 I N 1.628 122.303 120.570 0.176 0.000 2.509 186 I HA 0.474 5.568 4.170 1.539 0.000 0.293 186 I C -0.706 175.584 176.117 0.288 0.000 1.020 186 I CA -0.826 60.537 61.300 0.104 0.000 1.088 186 I CB 2.458 40.393 38.000 -0.109 0.000 1.267 186 I HN 0.201 nan 8.210 nan 0.000 0.430 187 V N 5.736 125.775 119.914 0.208 0.000 2.581 187 V HA 0.738 5.781 4.120 1.539 0.000 0.303 187 V C -0.242 175.904 176.094 0.087 0.000 1.041 187 V CA -0.007 62.303 62.300 0.017 0.000 0.907 187 V CB 2.035 33.574 31.823 -0.474 0.000 0.994 187 V HN 0.891 nan 8.190 nan 0.000 0.442 188 S N 4.140 119.946 115.700 0.176 0.000 2.599 188 S HA 0.899 6.293 4.470 1.539 0.000 0.287 188 S C -0.656 174.014 174.600 0.118 0.000 1.105 188 S CA -0.245 58.086 58.200 0.218 0.000 0.899 188 S CB 2.019 65.505 63.200 0.478 0.000 1.100 188 S HN 1.416 nan 8.310 nan 0.000 0.482 189 S N 0.293 115.969 115.700 -0.040 0.000 2.569 189 S HA 0.868 6.261 4.470 1.539 0.000 0.280 189 S C -0.691 173.666 174.600 -0.405 0.000 1.111 189 S CA -0.656 57.419 58.200 -0.207 0.000 0.887 189 S CB 1.531 64.621 63.200 -0.182 0.000 1.095 189 S HN 1.311 nan 8.310 nan 0.000 0.476 190 S N 0.033 115.434 115.700 -0.499 0.000 2.588 190 S HA 0.542 5.935 4.470 1.539 0.000 0.275 190 S C -0.551 173.928 174.600 -0.201 0.000 1.130 190 S CA -0.612 57.327 58.200 -0.436 0.000 0.855 190 S CB 0.632 63.355 63.200 -0.795 0.000 1.116 190 S HN 0.649 nan 8.310 nan 0.000 0.472 191 Y N 1.682 121.797 120.300 -0.308 0.000 2.569 191 Y HA -0.054 5.416 4.550 1.533 0.000 0.293 191 Y C 2.061 177.860 175.900 -0.168 0.000 1.144 191 Y CA 1.380 59.344 58.100 -0.227 0.000 1.321 191 Y CB -0.429 37.874 38.460 -0.261 0.000 0.982 191 Y HN 0.788 nan 8.280 nan 0.000 0.558 192 D N -1.387 119.001 120.400 -0.021 0.000 2.378 192 D HA -0.016 5.548 4.640 1.539 0.000 0.222 192 D C 1.943 178.234 176.300 -0.015 0.000 0.980 192 D CA 1.103 55.099 54.000 -0.005 0.000 0.907 192 D CB -0.394 40.431 40.800 0.040 0.000 0.899 192 D HN 0.315 nan 8.370 nan 0.000 0.527 193 G N -0.639 108.128 108.800 -0.056 0.000 2.176 193 G HA2 -0.205 4.678 3.960 1.539 0.000 0.232 193 G HA3 -0.205 4.678 3.960 1.539 0.000 0.232 193 G C -0.011 174.850 174.900 -0.065 0.000 0.986 193 G CA 0.204 45.268 45.100 -0.060 0.000 0.643 193 G HN 0.403 nan 8.290 nan 0.000 0.522 194 L N -0.163 121.031 121.223 -0.049 0.000 2.322 194 L HA 0.776 6.040 4.340 1.539 0.000 0.269 194 L C 0.321 177.170 176.870 -0.035 0.000 1.012 194 L CA -1.084 53.743 54.840 -0.021 0.000 0.815 194 L CB 2.177 44.296 42.059 0.100 0.000 1.295 194 L HN 0.279 nan 8.230 nan 0.000 0.438 195 C N 2.407 121.653 119.300 -0.091 0.000 2.364 195 C HA 0.610 5.993 4.460 1.539 0.000 0.324 195 C C -0.334 174.587 174.990 -0.116 0.000 1.234 195 C CA -0.549 58.406 59.018 -0.104 0.000 1.417 195 C CB 0.846 28.427 27.740 -0.265 0.000 2.101 195 C HN 0.855 nan 8.230 nan 0.000 0.466 196 R N 4.449 124.920 120.500 -0.048 0.000 2.637 196 R HA 0.729 5.992 4.340 1.539 0.000 0.291 196 R C -1.372 174.683 176.300 -0.408 0.000 0.963 196 R CA -0.625 55.281 56.100 -0.324 0.000 0.901 196 R CB 1.880 31.858 30.300 -0.536 0.000 1.160 196 R HN 0.632 nan 8.270 nan 0.000 0.457 197 I N 1.884 122.160 120.570 -0.491 0.000 2.404 197 I HA 0.343 5.437 4.170 1.539 0.000 0.293 197 I C -0.952 174.921 176.117 -0.406 0.000 0.992 197 I CA -0.231 60.898 61.300 -0.286 0.000 1.149 197 I CB 1.035 38.998 38.000 -0.061 0.000 1.315 197 I HN 0.398 nan 8.210 nan 0.000 0.446 198 W N 3.794 125.104 121.300 0.016 0.000 2.702 198 W HA 0.412 5.991 4.660 1.532 0.000 0.331 198 W C -0.363 176.172 176.519 0.027 0.000 1.049 198 W CA -0.742 56.607 57.345 0.006 0.000 1.230 198 W CB 1.020 30.463 29.460 -0.029 0.000 1.408 198 W HN 0.370 nan 8.180 nan 0.000 0.492 199 D N 1.162 121.715 120.400 0.255 0.000 2.339 199 D HA 0.121 5.685 4.640 1.539 0.000 0.256 199 D C 1.116 177.522 176.300 0.176 0.000 1.214 199 D CA 0.514 54.620 54.000 0.177 0.000 0.877 199 D CB 1.239 42.118 40.800 0.132 0.000 1.111 199 D HN 0.334 nan 8.370 nan 0.000 0.478 200 T N 2.939 117.595 114.554 0.170 0.000 2.684 200 T HA -0.202 5.072 4.350 1.539 0.000 0.267 200 T C 1.921 176.696 174.700 0.125 0.000 1.036 200 T CA 1.428 63.636 62.100 0.180 0.000 1.148 200 T CB -0.306 68.734 68.868 0.288 0.000 0.863 200 T HN 0.575 nan 8.240 nan 0.000 0.436 201 A N 1.767 124.649 122.820 0.102 0.000 1.908 201 A HA -0.124 5.119 4.320 1.539 0.000 0.218 201 A C 2.540 180.157 177.584 0.055 0.000 1.181 201 A CA 2.337 54.415 52.037 0.069 0.000 0.627 201 A CB -0.679 18.355 19.000 0.056 0.000 0.818 201 A HN 0.627 nan 8.150 nan 0.000 0.445 202 S N -3.175 112.564 115.700 0.064 0.000 2.497 202 S HA 0.406 5.799 4.470 1.539 0.000 0.218 202 S C 1.527 176.160 174.600 0.055 0.000 1.023 202 S CA 1.135 59.367 58.200 0.053 0.000 0.913 202 S CB 0.070 63.305 63.200 0.057 0.000 0.800 202 S HN 1.949 nan 8.310 nan 0.000 0.505 203 G N 1.110 109.958 108.800 0.080 0.000 2.184 203 G HA2 -0.231 4.652 3.960 1.539 0.000 0.264 203 G HA3 -0.231 4.652 3.960 1.539 0.000 0.264 203 G C -0.079 174.944 174.900 0.205 0.000 0.975 203 G CA 0.242 45.386 45.100 0.073 0.000 0.642 203 G HN 0.530 nan 8.290 nan 0.000 0.536 204 Q N -0.357 119.570 119.800 0.210 0.000 2.340 204 Q HA 0.445 5.709 4.340 1.539 0.000 0.249 204 Q C 0.659 176.827 176.000 0.282 0.000 0.957 204 Q CA -0.565 55.375 55.803 0.227 0.000 0.882 204 Q CB 1.351 30.157 28.738 0.113 0.000 1.235 204 Q HN 0.436 nan 8.270 nan 0.000 0.439 205 C N 3.699 123.078 119.300 0.132 0.000 2.499 205 C HA 0.264 5.647 4.460 1.539 0.000 0.386 205 C C 1.742 176.617 174.990 -0.192 0.000 1.293 205 C CA -0.331 58.501 59.018 -0.310 0.000 1.884 205 C CB -1.183 26.163 27.740 -0.657 0.000 2.509 205 C HN 0.863 nan 8.230 nan 0.000 0.566 206 L N 3.425 124.540 121.223 -0.180 0.000 2.298 206 L HA 0.257 5.520 4.340 1.539 0.000 0.209 206 L C 0.906 177.727 176.870 -0.082 0.000 1.084 206 L CA 0.797 55.603 54.840 -0.058 0.000 0.816 206 L CB -0.244 41.856 42.059 0.069 0.000 0.967 206 L HN 0.661 nan 8.230 nan 0.000 0.460 207 K N -0.752 119.552 120.400 -0.161 0.000 2.569 207 K HA 0.289 5.532 4.320 1.539 0.000 0.259 207 K C -1.397 175.062 176.600 -0.235 0.000 0.932 207 K CA -0.343 55.865 56.287 -0.132 0.000 0.833 207 K CB 2.049 34.553 32.500 0.006 0.000 1.340 207 K HN -0.307 nan 8.250 nan 0.000 0.429 208 T N 4.008 118.440 114.554 -0.205 0.000 2.770 208 T HA 0.381 5.654 4.350 1.539 0.000 0.283 208 T C -0.386 174.203 174.700 -0.184 0.000 0.988 208 T CA -0.612 61.362 62.100 -0.211 0.000 0.957 208 T CB 0.429 69.186 68.868 -0.185 0.000 0.930 208 T HN 0.333 nan 8.240 nan 0.000 0.443 209 L N 4.717 125.794 121.223 -0.244 0.000 2.295 209 L HA 0.448 5.711 4.340 1.539 0.000 0.288 209 L C -0.118 176.572 176.870 -0.300 0.000 1.079 209 L CA -0.361 54.264 54.840 -0.359 0.000 0.830 209 L CB 0.147 41.806 42.059 -0.668 0.000 1.200 209 L HN 0.558 nan 8.230 nan 0.000 0.438 210 I N 2.647 123.104 120.570 -0.187 0.000 2.347 210 I HA 0.124 5.217 4.170 1.539 0.000 0.283 210 I C -0.043 176.057 176.117 -0.029 0.000 1.058 210 I CA -0.509 60.731 61.300 -0.099 0.000 1.202 210 I CB 1.035 39.004 38.000 -0.052 0.000 1.386 210 I HN 0.459 nan 8.210 nan 0.000 0.475 211 D N 7.198 127.592 120.400 -0.011 0.000 2.346 211 D HA -0.014 5.549 4.640 1.539 0.000 0.260 211 D C -0.030 176.329 176.300 0.099 0.000 1.252 211 D CA -0.216 53.888 54.000 0.172 0.000 0.895 211 D CB 0.684 41.636 40.800 0.254 0.000 1.097 211 D HN 0.437 nan 8.370 nan 0.000 0.489 212 D N 3.374 123.833 120.400 0.099 0.000 2.581 212 D HA 0.028 5.592 4.640 1.539 0.000 0.238 212 D C 0.091 176.417 176.300 0.043 0.000 1.145 212 D CA 0.193 54.225 54.000 0.054 0.000 0.866 212 D CB 0.252 41.080 40.800 0.046 0.000 1.151 212 D HN 0.613 nan 8.370 nan 0.000 0.500 213 D N 2.091 122.506 120.400 0.024 0.000 7.496 213 D HA -0.182 5.382 4.640 1.539 0.000 0.252 213 D C -1.230 175.079 176.300 0.016 0.000 2.088 213 D CA 0.006 54.016 54.000 0.015 0.000 1.915 213 D CB -0.593 40.215 40.800 0.014 0.000 0.793 213 D HN 0.584 nan 8.370 nan 0.000 0.499 214 N N 3.571 122.272 118.700 0.002 0.000 3.044 214 N HA 0.393 6.057 4.740 1.539 0.000 0.254 214 N C -2.630 172.867 175.510 -0.022 0.000 1.253 214 N CA -1.446 51.599 53.050 -0.009 0.000 0.944 214 N CB 0.864 39.342 38.487 -0.014 0.000 1.217 214 N HN 0.267 nan 8.380 nan 0.000 0.498 215 P HA 0.304 nan 4.420 nan 0.000 0.272 215 P C -2.735 174.517 177.300 -0.081 0.000 1.230 215 P CA -1.111 61.962 63.100 -0.046 0.000 0.788 215 P CB -0.125 31.551 31.700 -0.040 0.000 0.949 216 P HA -0.029 nan 4.420 nan 0.000 0.264 216 P C -0.442 176.709 177.300 -0.249 0.000 1.183 216 P CA 0.405 63.372 63.100 -0.221 0.000 0.763 216 P CB 0.119 31.600 31.700 -0.365 0.000 0.807 217 V N 3.308 123.077 119.914 -0.241 0.000 2.385 217 V HA 0.091 5.135 4.120 1.539 0.000 0.269 217 V C 1.342 177.285 176.094 -0.252 0.000 1.043 217 V CA 0.393 62.577 62.300 -0.193 0.000 0.906 217 V CB 0.590 32.318 31.823 -0.159 0.000 0.995 217 V HN 0.654 nan 8.190 nan 0.000 0.467 218 S N 3.645 119.235 115.700 -0.183 0.000 2.503 218 S HA 0.304 5.697 4.470 1.539 0.000 0.215 218 S C -0.098 174.541 174.600 0.065 0.000 1.003 218 S CA -0.028 58.080 58.200 -0.153 0.000 0.910 218 S CB 0.171 63.292 63.200 -0.131 0.000 0.790 218 S HN 0.589 nan 8.310 nan 0.000 0.514 219 F N 0.079 119.969 119.950 -0.100 0.000 2.665 219 F HA 0.692 6.032 4.527 1.356 0.000 0.308 219 F C -1.714 174.060 175.800 -0.044 0.000 1.112 219 F CA -0.936 57.015 58.000 -0.082 0.000 0.972 219 F CB 1.870 40.810 39.000 -0.100 0.000 1.295 219 F HN -0.078 nan 8.300 nan 0.000 0.440 220 V N 5.243 124.483 119.914 -1.124 0.000 3.048 220 V HA 0.743 5.787 4.120 1.539 0.000 0.303 220 V C -1.947 173.598 176.094 -0.916 0.000 1.214 220 V CA -0.461 61.384 62.300 -0.758 0.000 0.984 220 V CB 2.356 33.961 31.823 -0.363 0.000 1.054 220 V HN 1.004 nan 8.190 nan 0.000 0.430 221 K N 3.953 124.111 120.400 -0.404 0.000 2.587 221 K HA 0.537 5.781 4.320 1.539 0.000 0.276 221 K C -1.764 174.944 176.600 0.180 0.000 0.956 221 K CA -0.776 55.434 56.287 -0.128 0.000 0.857 221 K CB 1.524 33.913 32.500 -0.186 0.000 1.431 221 K HN 0.336 nan 8.250 nan 0.000 0.420 222 F N 1.930 122.178 119.950 0.497 0.000 2.450 222 F HA 0.146 5.593 4.527 1.533 0.000 0.339 222 F C 1.216 177.120 175.800 0.173 0.000 1.146 222 F CA 0.396 58.589 58.000 0.322 0.000 1.267 222 F CB 1.179 40.316 39.000 0.228 0.000 1.178 222 F HN 0.663 nan 8.300 nan 0.000 0.585 223 S N 2.289 118.053 115.700 0.107 0.000 2.584 223 S HA 0.160 5.554 4.470 1.539 0.000 0.270 223 S C -1.925 172.522 174.600 -0.256 0.000 1.346 223 S CA -1.030 56.752 58.200 -0.696 0.000 1.018 223 S CB 0.823 63.784 63.200 -0.398 0.000 0.899 223 S HN 0.396 nan 8.310 nan 0.000 0.542 224 P HA -0.142 nan 4.420 nan 0.000 0.217 224 P C 0.918 178.185 177.300 -0.054 0.000 1.148 224 P CA 1.375 64.430 63.100 -0.075 0.000 0.828 224 P CB -0.232 31.440 31.700 -0.046 0.000 0.783 225 N N -1.435 117.217 118.700 -0.080 0.000 2.398 225 N HA 0.058 5.721 4.740 1.539 0.000 0.188 225 N C 1.304 176.749 175.510 -0.108 0.000 1.122 225 N CA 0.816 53.819 53.050 -0.078 0.000 0.866 225 N CB -1.101 37.344 38.487 -0.070 0.000 0.970 225 N HN 0.167 nan 8.380 nan 0.000 0.462 226 G N 0.525 109.270 108.800 -0.092 0.000 2.189 226 G HA2 -0.401 4.482 3.960 1.539 0.000 0.267 226 G HA3 -0.401 4.482 3.960 1.539 0.000 0.267 226 G C 0.994 175.873 174.900 -0.036 0.000 0.975 226 G CA 0.838 45.854 45.100 -0.140 0.000 0.644 226 G HN 0.510 nan 8.290 nan 0.000 0.537 227 K N -1.197 119.120 120.400 -0.138 0.000 2.167 227 K HA 0.179 5.422 4.320 1.539 0.000 0.203 227 K C 0.617 177.128 176.600 -0.148 0.000 1.052 227 K CA 0.959 57.087 56.287 -0.266 0.000 0.956 227 K CB 0.122 32.200 32.500 -0.705 0.000 0.735 227 K HN 0.514 nan 8.250 nan 0.000 0.451 228 Y N -0.513 119.961 120.300 0.291 0.000 2.621 228 Y HA 0.429 5.900 4.550 1.534 0.000 0.334 228 Y C -0.052 176.055 175.900 0.345 0.000 1.074 228 Y CA -1.381 56.916 58.100 0.328 0.000 1.149 228 Y CB 1.094 39.734 38.460 0.299 0.000 1.302 228 Y HN -0.377 nan 8.280 nan 0.000 0.501 229 I N 2.028 122.902 120.570 0.507 0.000 2.499 229 I HA 0.333 5.427 4.170 1.539 0.000 0.288 229 I C -1.032 175.339 176.117 0.422 0.000 1.048 229 I CA -0.868 60.606 61.300 0.291 0.000 1.062 229 I CB 1.488 39.484 38.000 -0.007 0.000 1.238 229 I HN 0.520 nan 8.210 nan 0.000 0.426 230 L N 5.774 127.249 121.223 0.421 0.000 2.264 230 L HA 0.867 6.131 4.340 1.539 0.000 0.289 230 L C 0.285 177.278 176.870 0.204 0.000 1.044 230 L CA 0.145 55.174 54.840 0.316 0.000 0.807 230 L CB 0.900 43.056 42.059 0.162 0.000 1.192 230 L HN 0.849 nan 8.230 nan 0.000 0.425 231 A N 4.680 127.637 122.820 0.229 0.000 2.374 231 A HA 0.893 6.137 4.320 1.539 0.000 0.305 231 A C -0.751 176.937 177.584 0.173 0.000 1.053 231 A CA -0.207 51.920 52.037 0.150 0.000 0.726 231 A CB 1.253 20.308 19.000 0.093 0.000 1.229 231 A HN 0.995 nan 8.150 nan 0.000 0.431 232 A N 2.024 124.947 122.820 0.171 0.000 2.290 232 A HA 0.796 6.040 4.320 1.539 0.000 0.310 232 A C 0.396 178.018 177.584 0.064 0.000 1.202 232 A CA 0.113 52.234 52.037 0.140 0.000 0.837 232 A CB 0.271 19.380 19.000 0.182 0.000 1.139 232 A HN 1.506 nan 8.150 nan 0.000 0.509 233 T N -0.017 114.563 114.554 0.042 0.000 2.908 233 T HA 0.544 5.817 4.350 1.539 0.000 0.290 233 T C 0.157 174.831 174.700 -0.043 0.000 1.034 233 T CA -0.675 61.413 62.100 -0.020 0.000 1.010 233 T CB 0.999 69.865 68.868 -0.003 0.000 1.068 233 T HN 0.371 nan 8.240 nan 0.000 0.481 234 L N 2.110 123.276 121.223 -0.096 0.000 2.873 234 L HA 0.190 5.454 4.340 1.539 0.000 0.252 234 L C 0.428 177.252 176.870 -0.076 0.000 1.266 234 L CA -0.005 54.776 54.840 -0.098 0.000 1.111 234 L CB -0.750 41.218 42.059 -0.151 0.000 1.440 234 L HN 0.766 nan 8.230 nan 0.000 0.427 235 D N -1.916 118.446 120.400 -0.064 0.000 2.696 235 D HA 0.013 5.576 4.640 1.539 0.000 0.269 235 D C 0.095 176.342 176.300 -0.088 0.000 1.319 235 D CA -0.607 53.356 54.000 -0.062 0.000 0.826 235 D CB -0.170 40.605 40.800 -0.042 0.000 1.086 235 D HN 0.075 nan 8.370 nan 0.000 0.481 236 N N -0.115 118.502 118.700 -0.139 0.000 2.754 236 N HA -0.135 5.529 4.740 1.539 0.000 0.248 236 N C -0.905 174.468 175.510 -0.228 0.000 1.093 236 N CA 1.057 53.929 53.050 -0.297 0.000 0.699 236 N CB -1.877 36.447 38.487 -0.271 0.000 1.016 236 N HN 0.354 nan 8.380 nan 0.000 0.552 237 T N 0.872 115.398 114.554 -0.046 0.000 2.921 237 T HA 0.471 5.744 4.350 1.539 0.000 0.297 237 T C -0.217 174.544 174.700 0.102 0.000 1.013 237 T CA -0.661 61.469 62.100 0.049 0.000 0.990 237 T CB 2.366 71.235 68.868 0.002 0.000 1.023 237 T HN -0.013 nan 8.240 nan 0.000 0.447 238 L N 3.128 124.392 121.223 0.068 0.000 2.317 238 L HA 0.630 5.894 4.340 1.539 0.000 0.281 238 L C 0.005 176.903 176.870 0.047 0.000 1.024 238 L CA -0.444 54.410 54.840 0.024 0.000 0.810 238 L CB 1.630 43.584 42.059 -0.175 0.000 1.240 238 L HN 0.616 nan 8.230 nan 0.000 0.427 239 K N 3.122 123.591 120.400 0.115 0.000 2.427 239 K HA 0.492 5.735 4.320 1.539 0.000 0.252 239 K C -1.364 175.331 176.600 0.158 0.000 0.931 239 K CA -0.878 55.439 56.287 0.050 0.000 0.793 239 K CB 3.008 35.553 32.500 0.075 0.000 1.211 239 K HN 0.231 nan 8.250 nan 0.000 0.426 240 L N 3.269 124.505 121.223 0.021 0.000 2.280 240 L HA 0.471 5.735 4.340 1.539 0.000 0.287 240 L C -1.718 175.149 176.870 -0.006 0.000 1.023 240 L CA -0.119 54.805 54.840 0.140 0.000 0.819 240 L CB 0.381 42.530 42.059 0.151 0.000 1.212 240 L HN 0.505 nan 8.230 nan 0.000 0.420 241 W N 3.594 124.981 121.300 0.146 0.000 2.551 241 W HA 0.351 5.931 4.660 1.534 0.000 0.330 241 W C 0.005 176.694 176.519 0.283 0.000 1.063 241 W CA -0.464 56.972 57.345 0.152 0.000 1.222 241 W CB 1.058 30.592 29.460 0.124 0.000 1.349 241 W HN 0.435 nan 8.180 nan 0.000 0.536 242 D N 2.478 123.160 120.400 0.469 0.000 2.336 242 D HA -0.075 5.488 4.640 1.539 0.000 0.249 242 D C 0.628 177.179 176.300 0.419 0.000 1.213 242 D CA -0.031 54.272 54.000 0.505 0.000 0.870 242 D CB 0.692 41.703 40.800 0.351 0.000 1.076 242 D HN 0.504 nan 8.370 nan 0.000 0.483 243 Y N 3.934 124.413 120.300 0.297 0.000 2.145 243 Y HA -0.222 5.255 4.550 1.545 0.000 0.286 243 Y C 2.043 178.027 175.900 0.140 0.000 1.145 243 Y CA 1.771 59.993 58.100 0.202 0.000 1.148 243 Y CB -0.336 38.259 38.460 0.224 0.000 0.981 243 Y HN 0.343 nan 8.280 nan 0.000 0.507 244 S N 0.307 115.858 115.700 -0.250 0.000 2.383 244 S HA -0.176 5.218 4.470 1.539 0.000 0.229 244 S C 1.757 176.247 174.600 -0.183 0.000 1.030 244 S CA 1.874 59.865 58.200 -0.349 0.000 1.002 244 S CB -0.231 62.894 63.200 -0.126 0.000 0.829 244 S HN 0.521 nan 8.310 nan 0.000 0.467 245 K N -0.146 120.233 120.400 -0.034 0.000 2.323 245 K HA 0.230 5.474 4.320 1.539 0.000 0.197 245 K C 1.178 177.811 176.600 0.054 0.000 1.043 245 K CA 0.521 56.817 56.287 0.015 0.000 0.997 245 K CB 0.163 32.698 32.500 0.060 0.000 0.807 245 K HN 0.368 nan 8.250 nan 0.000 0.497 246 G N 2.615 111.482 108.800 0.110 0.000 2.198 246 G HA2 -0.275 4.609 3.960 1.539 0.000 0.257 246 G HA3 -0.275 4.609 3.960 1.539 0.000 0.257 246 G C -0.438 174.684 174.900 0.370 0.000 1.042 246 G CA 0.245 45.470 45.100 0.207 0.000 0.791 246 G HN 0.192 nan 8.290 nan 0.000 0.502 247 K N -0.720 119.870 120.400 0.317 0.000 2.207 247 K HA 0.498 5.741 4.320 1.539 0.000 0.255 247 K C 0.122 176.667 176.600 -0.093 0.000 0.941 247 K CA -0.704 55.667 56.287 0.140 0.000 0.825 247 K CB 2.180 34.708 32.500 0.047 0.000 1.119 247 K HN 0.231 nan 8.250 nan 0.000 0.430 248 C N 5.092 124.019 119.300 -0.621 0.000 2.555 248 C HA 0.229 5.612 4.460 1.539 0.000 0.385 248 C C 1.556 176.258 174.990 -0.479 0.000 1.296 248 C CA -0.411 58.008 59.018 -0.998 0.000 1.757 248 C CB -1.558 25.406 27.740 -1.293 0.000 2.445 248 C HN 0.832 nan 8.230 nan 0.000 0.571 249 L N 4.435 125.437 121.223 -0.367 0.000 2.316 249 L HA 0.275 5.538 4.340 1.539 0.000 0.207 249 L C 0.964 177.667 176.870 -0.278 0.000 1.070 249 L CA 0.821 55.515 54.840 -0.244 0.000 0.820 249 L CB -0.425 41.526 42.059 -0.182 0.000 0.992 249 L HN 0.541 nan 8.230 nan 0.000 0.466 250 K N 0.230 120.422 120.400 -0.346 0.000 2.469 250 K HA 0.552 5.796 4.320 1.539 0.000 0.254 250 K C -1.063 175.165 176.600 -0.620 0.000 0.939 250 K CA -0.312 55.691 56.287 -0.473 0.000 0.812 250 K CB 2.481 34.703 32.500 -0.464 0.000 1.301 250 K HN -0.269 nan 8.250 nan 0.000 0.433 251 T N 1.943 116.051 114.554 -0.744 0.000 2.848 251 T HA 0.539 5.813 4.350 1.539 0.000 0.285 251 T C -1.210 172.986 174.700 -0.840 0.000 0.995 251 T CA -0.566 61.163 62.100 -0.619 0.000 0.970 251 T CB 0.428 69.092 68.868 -0.339 0.000 0.976 251 T HN 0.275 nan 8.240 nan 0.000 0.441 252 Y N 1.898 121.969 120.300 -0.381 0.000 2.331 252 Y HA 0.612 6.089 4.550 1.545 0.000 0.334 252 Y C 0.942 176.621 175.900 -0.367 0.000 0.960 252 Y CA -0.930 56.763 58.100 -0.678 0.000 1.130 252 Y CB 1.685 39.218 38.460 -1.547 0.000 1.164 252 Y HN 0.740 nan 8.280 nan 0.000 0.458 253 T N -1.789 112.842 114.554 0.128 0.000 2.804 253 T HA 0.762 6.035 4.350 1.539 0.000 0.290 253 T C 0.638 175.661 174.700 0.538 0.000 1.099 253 T CA -0.449 61.835 62.100 0.306 0.000 1.011 253 T CB 1.704 70.646 68.868 0.123 0.000 1.291 253 T HN 1.078 nan 8.240 nan 0.000 0.523 254 G N 0.410 109.409 108.800 0.332 0.000 2.253 254 G HA2 -0.113 4.771 3.960 1.539 0.000 0.209 254 G HA3 -0.113 4.771 3.960 1.539 0.000 0.209 254 G C 0.185 175.152 174.900 0.111 0.000 0.997 254 G CA 0.231 45.499 45.100 0.279 0.000 0.640 254 G HN 1.399 nan 8.290 nan 0.000 0.496 255 H N 0.459 119.364 119.070 -0.275 0.000 2.497 255 H HA 0.788 6.267 4.556 1.539 0.000 0.348 255 H C -0.374 174.808 175.328 -0.244 0.000 1.335 255 H CA -0.249 55.343 56.048 -0.759 0.000 1.395 255 H CB 1.077 30.220 29.762 -1.031 0.000 1.658 255 H HN 0.212 nan 8.280 nan 0.000 0.613 256 K N 0.699 120.922 120.400 -0.295 0.000 2.394 256 K HA 0.231 5.474 4.320 1.539 0.000 0.260 256 K C -1.174 175.340 176.600 -0.143 0.000 0.967 256 K CA -0.549 55.617 56.287 -0.201 0.000 0.855 256 K CB 0.477 32.952 32.500 -0.041 0.000 1.101 256 K HN 0.639 nan 8.250 nan 0.000 0.433 257 N N 3.340 121.923 118.700 -0.194 0.000 2.701 257 N HA 0.133 5.796 4.740 1.539 0.000 0.258 257 N C -1.104 174.372 175.510 -0.058 0.000 1.262 257 N CA -0.180 52.837 53.050 -0.055 0.000 0.780 257 N CB 1.105 39.599 38.487 0.011 0.000 1.380 257 N HN 0.742 nan 8.380 nan 0.000 0.548 258 E N 0.976 121.163 120.200 -0.023 0.000 2.639 258 E HA 0.254 5.527 4.350 1.539 0.000 0.225 258 E C 0.327 176.889 176.600 -0.063 0.000 0.921 258 E CA 0.255 56.626 56.400 -0.047 0.000 1.184 258 E CB 0.878 30.552 29.700 -0.042 0.000 1.160 258 E HN 0.405 nan 8.360 nan 0.000 0.547 259 K N -0.797 119.566 120.400 -0.061 0.000 2.493 259 K HA 0.184 5.428 4.320 1.539 0.000 0.201 259 K C -0.236 176.150 176.600 -0.356 0.000 1.355 259 K CA 0.214 56.357 56.287 -0.241 0.000 0.953 259 K CB 0.950 33.235 32.500 -0.359 0.000 1.316 259 K HN -0.110 nan 8.250 nan 0.000 0.522 260 Y N 0.128 120.465 120.300 0.061 0.000 2.487 260 Y HA 0.271 5.741 4.550 1.532 0.000 0.337 260 Y C -0.067 175.884 175.900 0.085 0.000 1.076 260 Y CA -1.347 56.813 58.100 0.101 0.000 1.115 260 Y CB 1.315 39.826 38.460 0.085 0.000 1.235 260 Y HN -0.097 nan 8.280 nan 0.000 0.468 261 C N 4.506 124.001 119.300 0.324 0.000 2.311 261 C HA 0.381 5.765 4.460 1.539 0.000 0.357 261 C C 0.284 175.320 174.990 0.076 0.000 1.086 261 C CA -0.830 58.317 59.018 0.215 0.000 1.486 261 C CB -2.623 25.378 27.740 0.434 0.000 1.974 261 C HN 0.436 nan 8.230 nan 0.000 0.508 262 I N 3.394 123.986 120.570 0.038 0.000 2.353 262 I HA 0.306 5.399 4.170 1.539 0.000 0.293 262 I C 0.177 176.143 176.117 -0.252 0.000 0.992 262 I CA -0.239 61.051 61.300 -0.016 0.000 1.268 262 I CB 0.721 38.756 38.000 0.058 0.000 1.387 262 I HN 0.404 nan 8.210 nan 0.000 0.478 263 F N 4.358 124.091 119.950 -0.362 0.000 2.506 263 F HA 0.380 5.055 4.527 0.247 0.000 0.351 263 F C 0.852 176.155 175.800 -0.827 0.000 1.136 263 F CA 0.115 57.563 58.000 -0.919 0.000 1.298 263 F CB 0.602 39.294 39.000 -0.513 0.000 1.145 263 F HN 0.469 nan 8.300 nan 0.000 0.593 264 A N 3.064 125.245 122.820 -1.064 0.000 2.423 264 A HA 0.740 5.983 4.320 1.539 0.000 0.304 264 A C -0.986 176.549 177.584 -0.082 0.000 1.104 264 A CA -0.885 50.951 52.037 -0.335 0.000 0.757 264 A CB 1.328 20.236 19.000 -0.154 0.000 1.313 264 A HN 0.754 nan 8.150 nan 0.000 0.423 265 N N -0.114 118.566 118.700 -0.034 0.000 2.284 265 N HA 0.507 6.170 4.740 1.539 0.000 0.289 265 N C -1.775 173.707 175.510 -0.047 0.000 1.179 265 N CA -0.271 52.828 53.050 0.082 0.000 0.774 265 N CB 1.559 40.127 38.487 0.135 0.000 1.548 265 N HN 0.465 nan 8.380 nan 0.000 0.473 266 F N 0.633 120.684 119.950 0.168 0.000 2.411 266 F HA 0.232 5.673 4.527 1.523 0.000 0.350 266 F C 1.242 177.139 175.800 0.162 0.000 1.114 266 F CA -0.378 57.716 58.000 0.156 0.000 1.135 266 F CB 1.267 40.367 39.000 0.168 0.000 1.120 266 F HN 0.217 nan 8.300 nan 0.000 0.495 267 S N 2.922 118.805 115.700 0.306 0.000 2.429 267 S HA 0.476 5.870 4.470 1.539 0.000 0.302 267 S C 0.368 175.070 174.600 0.171 0.000 1.115 267 S CA -0.632 57.736 58.200 0.280 0.000 1.095 267 S CB 0.820 64.269 63.200 0.414 0.000 0.987 267 S HN 0.589 nan 8.310 nan 0.000 0.474 268 V N 2.657 122.659 119.914 0.148 0.000 3.398 268 V HA 0.210 5.253 4.120 1.539 0.000 0.298 268 V C 1.609 177.730 176.094 0.044 0.000 1.496 268 V CA 0.610 62.954 62.300 0.073 0.000 1.044 268 V CB -0.526 31.356 31.823 0.098 0.000 0.880 268 V HN 0.829 nan 8.190 nan 0.000 0.443 269 T N -1.902 112.704 114.554 0.085 0.000 2.942 269 T HA 0.307 5.580 4.350 1.539 0.000 0.265 269 T C 1.355 176.084 174.700 0.049 0.000 1.062 269 T CA 1.430 63.578 62.100 0.080 0.000 1.139 269 T CB 0.035 68.977 68.868 0.123 0.000 0.883 269 T HN 0.735 nan 8.240 nan 0.000 0.468 270 G N 0.912 109.738 108.800 0.042 0.000 3.069 270 G HA2 0.569 5.453 3.960 1.539 0.000 0.205 270 G HA3 0.569 5.453 3.960 1.539 0.000 0.205 270 G C 0.507 175.323 174.900 -0.139 0.000 1.771 270 G CA -0.178 44.929 45.100 0.012 0.000 0.739 270 G HN 0.612 nan 8.290 nan 0.000 0.784 271 G N 0.096 108.739 108.800 -0.262 0.000 2.594 271 G HA2 0.435 5.318 3.960 1.539 0.000 0.243 271 G HA3 0.435 5.318 3.960 1.539 0.000 0.243 271 G C -0.392 173.738 174.900 -1.284 0.000 1.229 271 G CA -0.349 44.206 45.100 -0.910 0.000 0.843 271 G HN 0.200 nan 8.290 nan 0.000 0.578 272 K N 1.196 120.975 120.400 -1.036 0.000 2.250 272 K HA 0.177 5.421 4.320 1.539 0.000 0.280 272 K C -0.792 175.538 176.600 -0.450 0.000 1.098 272 K CA 0.047 56.004 56.287 -0.550 0.000 0.916 272 K CB 0.721 33.105 32.500 -0.193 0.000 1.209 272 K HN 0.542 nan 8.250 nan 0.000 0.461 273 W N 2.791 124.168 121.300 0.129 0.000 2.671 273 W HA 0.516 6.094 4.660 1.531 0.000 0.360 273 W C 0.208 176.736 176.519 0.015 0.000 1.128 273 W CA -1.214 56.185 57.345 0.090 0.000 1.184 273 W CB 0.868 30.383 29.460 0.092 0.000 1.415 273 W HN 0.098 nan 8.180 nan 0.000 0.604 274 I N 2.248 122.945 120.570 0.211 0.000 2.404 274 I HA 0.416 5.509 4.170 1.539 0.000 0.293 274 I C -0.519 175.695 176.117 0.161 0.000 0.992 274 I CA -1.056 60.205 61.300 -0.064 0.000 1.149 274 I CB 1.204 38.856 38.000 -0.580 0.000 1.315 274 I HN 0.118 nan 8.210 nan 0.000 0.446 275 V N 4.700 124.658 119.914 0.072 0.000 2.540 275 V HA 0.638 5.681 4.120 1.539 0.000 0.302 275 V C -0.100 176.029 176.094 0.058 0.000 1.035 275 V CA -0.427 61.910 62.300 0.061 0.000 0.873 275 V CB 2.034 33.854 31.823 -0.004 0.000 0.992 275 V HN 0.866 nan 8.190 nan 0.000 0.428 276 S N 2.261 118.017 115.700 0.093 0.000 2.579 276 S HA 0.811 6.204 4.470 1.539 0.000 0.272 276 S C 0.015 174.632 174.600 0.028 0.000 1.141 276 S CA 0.096 58.327 58.200 0.051 0.000 0.843 276 S CB 1.892 65.139 63.200 0.079 0.000 1.122 276 S HN 1.142 nan 8.310 nan 0.000 0.468 277 G N 0.872 109.687 108.800 0.024 0.000 2.563 277 G HA2 0.600 5.483 3.960 1.539 0.000 0.283 277 G HA3 0.600 5.483 3.960 1.539 0.000 0.283 277 G C -0.519 174.449 174.900 0.114 0.000 1.309 277 G CA -0.242 44.886 45.100 0.047 0.000 1.022 277 G HN 0.877 nan 8.290 nan 0.000 0.501 278 S N -2.174 113.599 115.700 0.123 0.000 2.547 278 S HA 0.292 5.685 4.470 1.539 0.000 0.270 278 S C 0.131 174.793 174.600 0.103 0.000 1.150 278 S CA -0.544 57.746 58.200 0.150 0.000 0.850 278 S CB 1.799 65.126 63.200 0.211 0.000 1.118 278 S HN 0.573 nan 8.310 nan 0.000 0.461 279 E N 0.655 120.912 120.200 0.095 0.000 2.502 279 E HA 0.002 5.276 4.350 1.539 0.000 0.194 279 E C -0.052 176.596 176.600 0.080 0.000 1.062 279 E CA 0.472 56.925 56.400 0.088 0.000 0.867 279 E CB 0.094 29.873 29.700 0.131 0.000 0.888 279 E HN 0.590 nan 8.360 nan 0.000 0.510 280 D N -0.649 119.811 120.400 0.100 0.000 2.427 280 D HA -0.000 5.563 4.640 1.539 0.000 0.224 280 D C -0.276 176.085 176.300 0.100 0.000 1.157 280 D CA -0.375 53.687 54.000 0.103 0.000 0.828 280 D CB -0.109 40.770 40.800 0.131 0.000 0.974 280 D HN -0.140 nan 8.370 nan 0.000 0.498 281 N N -0.995 117.758 118.700 0.087 0.000 2.850 281 N HA -0.153 5.510 4.740 1.539 0.000 0.249 281 N C -1.063 174.512 175.510 0.109 0.000 1.060 281 N CA 0.417 53.520 53.050 0.088 0.000 0.825 281 N CB -1.379 37.159 38.487 0.085 0.000 1.132 281 N HN 0.289 nan 8.380 nan 0.000 0.564 282 L N -0.059 121.230 121.223 0.111 0.000 2.333 282 L HA 0.621 5.885 4.340 1.539 0.000 0.269 282 L C 0.022 176.914 176.870 0.037 0.000 1.010 282 L CA -1.122 53.739 54.840 0.034 0.000 0.818 282 L CB 2.105 44.144 42.059 -0.034 0.000 1.306 282 L HN -0.101 nan 8.230 nan 0.000 0.430 283 V N 2.724 122.543 119.914 -0.158 0.000 2.370 283 V HA 0.332 5.375 4.120 1.539 0.000 0.279 283 V C -0.771 175.115 176.094 -0.346 0.000 1.029 283 V CA -0.653 61.519 62.300 -0.214 0.000 0.870 283 V CB 0.795 32.368 31.823 -0.417 0.000 0.984 283 V HN 0.427 nan 8.190 nan 0.000 0.451 284 Y N 5.035 125.083 120.300 -0.419 0.000 2.334 284 Y HA 0.640 6.111 4.550 1.536 0.000 0.328 284 Y C 0.319 175.764 175.900 -0.757 0.000 1.130 284 Y CA -0.695 56.978 58.100 -0.712 0.000 1.163 284 Y CB 1.410 39.254 38.460 -1.026 0.000 1.207 284 Y HN 0.443 nan 8.280 nan 0.000 0.471 285 I N 3.147 123.296 120.570 -0.702 0.000 2.499 285 I HA 0.274 5.368 4.170 1.539 0.000 0.288 285 I C -1.089 174.762 176.117 -0.444 0.000 1.048 285 I CA -0.761 60.259 61.300 -0.467 0.000 1.062 285 I CB 1.492 39.201 38.000 -0.485 0.000 1.238 285 I HN 0.417 nan 8.210 nan 0.000 0.426 286 W N 3.646 124.911 121.300 -0.059 0.000 2.689 286 W HA 0.313 5.890 4.660 1.527 0.000 0.340 286 W C 0.158 176.811 176.519 0.223 0.000 1.060 286 W CA -0.637 56.739 57.345 0.051 0.000 1.218 286 W CB 1.618 31.109 29.460 0.052 0.000 1.410 286 W HN 0.444 nan 8.180 nan 0.000 0.528 287 N N 2.917 121.937 118.700 0.533 0.000 2.438 287 N HA -0.053 5.610 4.740 1.539 0.000 0.267 287 N C 0.881 176.680 175.510 0.481 0.000 1.222 287 N CA 0.236 53.645 53.050 0.598 0.000 0.930 287 N CB 0.944 39.698 38.487 0.445 0.000 1.083 287 N HN 0.533 nan 8.380 nan 0.000 0.476 288 L N 3.870 125.314 121.223 0.368 0.000 2.013 288 L HA -0.248 5.016 4.340 1.539 0.000 0.212 288 L C 2.033 179.101 176.870 0.330 0.000 1.073 288 L CA 1.509 56.524 54.840 0.293 0.000 0.753 288 L CB -0.009 42.159 42.059 0.183 0.000 0.890 288 L HN 0.602 nan 8.230 nan 0.000 0.432 289 Q N -0.960 118.970 119.800 0.216 0.000 2.096 289 Q HA -0.119 5.144 4.340 1.539 0.000 0.197 289 Q C 2.257 178.329 176.000 0.121 0.000 0.964 289 Q CA 2.060 57.943 55.803 0.134 0.000 0.838 289 Q CB -0.501 28.291 28.738 0.090 0.000 0.906 289 Q HN 0.686 nan 8.270 nan 0.000 0.444 290 T N -2.398 112.257 114.554 0.167 0.000 3.067 290 T HA 0.076 5.350 4.350 1.539 0.000 0.257 290 T C 0.626 175.411 174.700 0.141 0.000 1.105 290 T CA 0.555 62.735 62.100 0.133 0.000 1.104 290 T CB 0.151 69.106 68.868 0.145 0.000 0.925 290 T HN 0.331 nan 8.240 nan 0.000 0.498 291 K N 0.374 120.922 120.400 0.246 0.000 3.500 291 K HA -0.153 5.090 4.320 1.539 0.000 0.313 291 K C -0.317 176.536 176.600 0.420 0.000 1.338 291 K CA 1.015 57.471 56.287 0.280 0.000 0.963 291 K CB -1.757 30.679 32.500 -0.107 0.000 1.267 291 K HN 0.610 nan 8.250 nan 0.000 0.448 292 E N 0.844 121.255 120.200 0.352 0.000 2.313 292 E HA 0.234 5.507 4.350 1.539 0.000 0.276 292 E C 0.086 176.862 176.600 0.293 0.000 1.031 292 E CA -0.476 56.099 56.400 0.292 0.000 0.857 292 E CB 0.753 30.556 29.700 0.171 0.000 1.040 292 E HN 0.125 nan 8.360 nan 0.000 0.408 293 I N 3.689 124.356 120.570 0.161 0.000 2.581 293 I HA -0.108 4.985 4.170 1.539 0.000 0.285 293 I C 1.378 177.404 176.117 -0.153 0.000 1.129 293 I CA 0.093 61.302 61.300 -0.151 0.000 1.397 293 I CB 0.388 38.267 38.000 -0.201 0.000 1.399 293 I HN 0.460 nan 8.210 nan 0.000 0.537 294 V N 2.185 121.952 119.914 -0.245 0.000 3.431 294 V HA 0.238 5.282 4.120 1.539 0.000 0.253 294 V C 0.471 176.359 176.094 -0.342 0.000 1.184 294 V CA 0.356 62.491 62.300 -0.275 0.000 1.104 294 V CB -0.138 31.454 31.823 -0.386 0.000 0.799 294 V HN 0.857 nan 8.190 nan 0.000 0.462 295 Q N 0.013 119.562 119.800 -0.418 0.000 2.479 295 Q HA 0.482 5.746 4.340 1.539 0.000 0.276 295 Q C -1.850 173.840 176.000 -0.516 0.000 0.989 295 Q CA -0.636 54.926 55.803 -0.402 0.000 0.864 295 Q CB 2.527 31.052 28.738 -0.356 0.000 1.444 295 Q HN 0.458 nan 8.270 nan 0.000 0.388 296 K N 2.469 122.571 120.400 -0.497 0.000 2.345 296 K HA 0.465 5.709 4.320 1.539 0.000 0.255 296 K C -1.373 174.934 176.600 -0.488 0.000 0.934 296 K CA -0.881 55.033 56.287 -0.621 0.000 0.801 296 K CB 1.485 33.571 32.500 -0.690 0.000 1.137 296 K HN 0.308 nan 8.250 nan 0.000 0.424 297 L N 3.060 123.949 121.223 -0.557 0.000 2.262 297 L HA 0.282 5.546 4.340 1.539 0.000 0.288 297 L C -0.011 176.633 176.870 -0.377 0.000 1.035 297 L CA 0.074 54.527 54.840 -0.645 0.000 0.820 297 L CB 1.126 42.442 42.059 -1.239 0.000 1.204 297 L HN 0.557 nan 8.230 nan 0.000 0.424 298 Q N 1.741 121.444 119.800 -0.161 0.000 2.282 298 Q HA 0.633 5.897 4.340 1.539 0.000 0.260 298 Q C 0.362 176.461 176.000 0.165 0.000 0.964 298 Q CA 0.322 56.123 55.803 -0.004 0.000 0.880 298 Q CB 1.489 30.210 28.738 -0.028 0.000 1.286 298 Q HN 0.817 nan 8.270 nan 0.000 0.445 299 G N 2.518 111.396 108.800 0.129 0.000 3.859 299 G HA2 -0.095 4.788 3.960 1.539 0.000 0.198 299 G HA3 -0.095 4.788 3.960 1.539 0.000 0.198 299 G C -0.235 174.663 174.900 -0.002 0.000 0.972 299 G CA -0.516 44.626 45.100 0.070 0.000 0.882 299 G HN 0.651 nan 8.290 nan 0.000 0.364 300 H N 1.447 120.596 119.070 0.131 0.000 2.771 300 H HA 0.374 5.857 4.556 1.544 0.000 0.364 300 H C 1.235 176.586 175.328 0.040 0.000 1.133 300 H CA 1.462 57.555 56.048 0.075 0.000 1.423 300 H CB 1.470 31.280 29.762 0.079 0.000 1.425 300 H HN 0.328 nan 8.280 nan 0.000 0.606 301 T N -1.490 113.167 114.554 0.171 0.000 3.182 301 T HA 0.185 5.458 4.350 1.539 0.000 0.277 301 T C 0.080 174.816 174.700 0.060 0.000 1.013 301 T CA -0.447 61.706 62.100 0.087 0.000 0.900 301 T CB 0.394 69.297 68.868 0.058 0.000 1.098 301 T HN 0.437 nan 8.240 nan 0.000 0.543 302 D N -0.015 120.418 120.400 0.055 0.000 2.665 302 D HA 0.313 5.876 4.640 1.539 0.000 0.287 302 D C -0.736 175.536 176.300 -0.047 0.000 1.266 302 D CA -0.628 53.369 54.000 -0.006 0.000 0.830 302 D CB 2.123 42.901 40.800 -0.036 0.000 1.356 302 D HN -0.042 nan 8.370 nan 0.000 0.437 303 V N 1.138 120.989 119.914 -0.104 0.000 2.625 303 V HA -0.005 5.038 4.120 1.539 0.000 0.305 303 V C 0.454 176.441 176.094 -0.178 0.000 1.055 303 V CA 0.066 62.279 62.300 -0.144 0.000 1.209 303 V CB 0.459 32.090 31.823 -0.320 0.000 0.877 303 V HN 0.289 nan 8.190 nan 0.000 0.489 304 V N 7.450 127.291 119.914 -0.122 0.000 2.370 304 V HA 0.091 5.134 4.120 1.539 0.000 0.257 304 V C 0.993 177.026 176.094 -0.103 0.000 1.064 304 V CA 0.124 62.324 62.300 -0.168 0.000 0.975 304 V CB 0.513 32.279 31.823 -0.095 0.000 1.067 304 V HN 0.828 nan 8.190 nan 0.000 0.485 305 I N 4.037 124.532 120.570 -0.125 0.000 2.716 305 I HA 0.086 5.180 4.170 1.539 0.000 0.259 305 I C 1.084 177.259 176.117 0.097 0.000 1.172 305 I CA 1.133 62.412 61.300 -0.034 0.000 1.478 305 I CB 0.470 38.431 38.000 -0.066 0.000 1.104 305 I HN 0.592 nan 8.210 nan 0.000 0.439 306 S N -0.930 114.784 115.700 0.024 0.000 2.548 306 S HA 0.684 6.078 4.470 1.539 0.000 0.276 306 S C -0.480 174.079 174.600 -0.068 0.000 1.129 306 S CA -0.250 57.962 58.200 0.021 0.000 0.931 306 S CB 0.907 64.020 63.200 -0.146 0.000 1.068 306 S HN 0.325 nan 8.310 nan 0.000 0.480 307 T N 1.008 115.520 114.554 -0.070 0.000 2.906 307 T HA 0.912 6.185 4.350 1.539 0.000 0.295 307 T C -0.611 174.061 174.700 -0.045 0.000 1.061 307 T CA -0.800 61.274 62.100 -0.044 0.000 1.000 307 T CB 1.599 70.451 68.868 -0.027 0.000 1.103 307 T HN 1.080 nan 8.240 nan 0.000 0.486 308 A N 0.718 123.565 122.820 0.044 0.000 2.449 308 A HA 0.702 5.946 4.320 1.539 0.000 0.302 308 A C -0.584 177.225 177.584 0.375 0.000 1.048 308 A CA -0.873 51.262 52.037 0.163 0.000 0.708 308 A CB 1.154 20.203 19.000 0.082 0.000 1.274 308 A HN 1.079 nan 8.150 nan 0.000 0.410 309 C N 2.425 121.944 119.300 0.364 0.000 2.303 309 C HA 0.491 5.875 4.460 1.539 0.000 0.326 309 C C 0.535 175.678 174.990 0.256 0.000 1.285 309 C CA -0.531 58.681 59.018 0.323 0.000 1.675 309 C CB -0.044 27.846 27.740 0.250 0.000 2.289 309 C HN 0.920 nan 8.230 nan 0.000 0.512 310 H N 5.599 124.577 119.070 -0.154 0.000 2.972 310 H HA 0.031 5.512 4.556 1.541 0.000 0.343 310 H C -1.263 173.970 175.328 -0.159 0.000 1.054 310 H CA -0.245 55.451 56.048 -0.588 0.000 1.412 310 H CB 1.326 30.626 29.762 -0.769 0.000 1.385 310 H HN 0.484 nan 8.280 nan 0.000 0.600 311 P HA -0.104 nan 4.420 nan 0.000 0.220 311 P C 0.975 178.287 177.300 0.020 0.000 1.148 311 P CA 1.753 64.766 63.100 -0.146 0.000 0.803 311 P CB 0.394 31.957 31.700 -0.228 0.000 0.782 312 T N -5.981 108.694 114.554 0.202 0.000 3.010 312 T HA 0.157 5.430 4.350 1.539 0.000 0.252 312 T C 0.662 175.474 174.700 0.187 0.000 0.963 312 T CA -0.171 62.045 62.100 0.193 0.000 0.952 312 T CB 0.099 69.057 68.868 0.150 0.000 1.182 312 T HN -0.125 nan 8.240 nan 0.000 0.495 313 E N 2.302 122.649 120.200 0.245 0.000 2.250 313 E HA 0.370 5.643 4.350 1.539 0.000 0.269 313 E C -0.823 175.822 176.600 0.075 0.000 1.018 313 E CA -0.614 55.794 56.400 0.013 0.000 0.873 313 E CB 0.843 30.419 29.700 -0.207 0.000 1.134 313 E HN 0.439 nan 8.360 nan 0.000 0.403 314 N N 1.351 120.095 118.700 0.073 0.000 3.027 314 N HA 0.134 5.798 4.740 1.539 0.000 0.309 314 N C -0.560 175.102 175.510 0.253 0.000 1.222 314 N CA 0.134 53.279 53.050 0.157 0.000 1.187 314 N CB -0.152 38.348 38.487 0.022 0.000 1.458 314 N HN 0.177 nan 8.380 nan 0.000 0.535 315 I N 1.482 122.228 120.570 0.293 0.000 2.498 315 I HA 0.406 5.500 4.170 1.539 0.000 0.290 315 I C -0.409 175.937 176.117 0.383 0.000 1.032 315 I CA -0.715 60.781 61.300 0.327 0.000 1.073 315 I CB 1.977 39.999 38.000 0.038 0.000 1.251 315 I HN 0.087 nan 8.210 nan 0.000 0.426 316 I N 4.881 125.717 120.570 0.443 0.000 2.474 316 I HA 0.622 5.716 4.170 1.539 0.000 0.294 316 I C -0.074 176.365 176.117 0.536 0.000 1.005 316 I CA -0.557 60.947 61.300 0.341 0.000 1.113 316 I CB 2.056 39.970 38.000 -0.143 0.000 1.289 316 I HN 0.596 nan 8.210 nan 0.000 0.436 317 A N 4.588 127.696 122.820 0.480 0.000 2.318 317 A HA 0.787 6.030 4.320 1.539 0.000 0.324 317 A C -0.372 177.329 177.584 0.195 0.000 1.170 317 A CA -0.427 51.776 52.037 0.276 0.000 0.810 317 A CB 1.075 20.031 19.000 -0.074 0.000 1.198 317 A HN 0.695 nan 8.150 nan 0.000 0.484 318 S N 0.781 116.656 115.700 0.291 0.000 2.566 318 S HA 0.926 6.319 4.470 1.539 0.000 0.298 318 S C -0.417 174.268 174.600 0.142 0.000 1.083 318 S CA -0.134 58.210 58.200 0.240 0.000 0.978 318 S CB 1.909 65.382 63.200 0.455 0.000 1.073 318 S HN 2.109 nan 8.310 nan 0.000 0.491 319 A N 0.569 123.330 122.820 -0.098 0.000 2.515 319 A HA 0.965 6.209 4.320 1.539 0.000 0.298 319 A C -0.511 176.853 177.584 -0.366 0.000 1.059 319 A CA -0.549 51.370 52.037 -0.196 0.000 0.698 319 A CB 1.301 20.224 19.000 -0.129 0.000 1.289 319 A HN 1.799 nan 8.150 nan 0.000 0.404 320 A N 0.983 123.595 122.820 -0.347 0.000 2.435 320 A HA 0.849 6.093 4.320 1.539 0.000 0.296 320 A C -0.326 177.154 177.584 -0.174 0.000 1.147 320 A CA -0.625 51.219 52.037 -0.321 0.000 0.775 320 A CB 0.646 19.422 19.000 -0.373 0.000 1.340 320 A HN 0.883 nan 8.150 nan 0.000 0.427 321 L N -0.627 120.495 121.223 -0.169 0.000 2.777 321 L HA 0.465 5.729 4.340 1.539 0.000 0.195 321 L C 2.504 179.328 176.870 -0.077 0.000 1.190 321 L CA 0.237 54.990 54.840 -0.145 0.000 0.933 321 L CB -0.209 41.714 42.059 -0.228 0.000 1.758 321 L HN 1.051 nan 8.230 nan 0.000 0.515 322 E N 0.044 120.210 120.200 -0.057 0.000 2.169 322 E HA -0.240 5.033 4.350 1.539 0.000 0.202 322 E C 1.372 177.968 176.600 -0.007 0.000 1.016 322 E CA 2.069 58.456 56.400 -0.022 0.000 0.817 322 E CB -0.775 28.921 29.700 -0.007 0.000 0.736 322 E HN 0.632 nan 8.360 nan 0.000 0.462 323 N N -0.233 118.464 118.700 -0.006 0.000 2.322 323 N HA 0.007 5.671 4.740 1.539 0.000 0.194 323 N C 0.643 176.163 175.510 0.017 0.000 1.126 323 N CA 0.732 53.786 53.050 0.008 0.000 0.845 323 N CB 0.515 39.009 38.487 0.012 0.000 0.976 323 N HN 0.595 nan 8.380 nan 0.000 0.475 324 D N 0.481 120.891 120.400 0.017 0.000 3.195 324 D HA 0.073 5.636 4.640 1.539 0.000 0.245 324 D C 0.188 176.512 176.300 0.041 0.000 1.462 324 D CA 0.599 54.626 54.000 0.045 0.000 1.259 324 D CB 0.595 41.440 40.800 0.076 0.000 1.199 324 D HN -0.142 nan 8.370 nan 0.000 0.345 325 K N 0.208 120.621 120.400 0.022 0.000 3.472 325 K HA -0.141 5.102 4.320 1.539 0.000 0.315 325 K C 0.046 176.683 176.600 0.062 0.000 1.320 325 K CA 1.134 57.440 56.287 0.032 0.000 0.962 325 K CB -2.323 30.205 32.500 0.046 0.000 1.251 325 K HN 0.481 nan 8.250 nan 0.000 0.443 326 T N -1.204 113.390 114.554 0.066 0.000 2.952 326 T HA 0.747 6.020 4.350 1.539 0.000 0.286 326 T C 0.216 174.963 174.700 0.078 0.000 1.024 326 T CA -1.026 61.106 62.100 0.052 0.000 1.029 326 T CB 1.839 70.723 68.868 0.027 0.000 1.094 326 T HN 0.164 nan 8.240 nan 0.000 0.515 327 I N 1.016 121.559 120.570 -0.045 0.000 2.460 327 I HA 0.479 5.572 4.170 1.539 0.000 0.298 327 I C 0.176 176.247 176.117 -0.077 0.000 0.989 327 I CA -0.893 60.370 61.300 -0.061 0.000 1.173 327 I CB 1.845 39.668 38.000 -0.295 0.000 1.338 327 I HN 0.535 nan 8.210 nan 0.000 0.456 328 K N 6.060 126.474 120.400 0.024 0.000 2.324 328 K HA 0.647 5.891 4.320 1.539 0.000 0.253 328 K C -1.367 175.118 176.600 -0.192 0.000 0.932 328 K CA -0.650 55.501 56.287 -0.226 0.000 0.799 328 K CB 2.260 34.471 32.500 -0.481 0.000 1.154 328 K HN 0.423 nan 8.250 nan 0.000 0.425 329 L N 3.055 124.124 121.223 -0.257 0.000 2.282 329 L HA 0.487 5.750 4.340 1.539 0.000 0.288 329 L C -1.105 175.641 176.870 -0.207 0.000 1.033 329 L CA -0.712 54.116 54.840 -0.020 0.000 0.807 329 L CB 0.572 42.761 42.059 0.216 0.000 1.209 329 L HN 0.491 nan 8.230 nan 0.000 0.423 330 W N 3.098 124.491 121.300 0.154 0.000 2.781 330 W HA 0.681 6.260 4.660 1.532 0.000 0.345 330 W C -0.260 176.436 176.519 0.296 0.000 1.085 330 W CA -0.729 56.719 57.345 0.171 0.000 1.198 330 W CB 1.505 31.056 29.460 0.151 0.000 1.423 330 W HN 0.212 nan 8.180 nan 0.000 0.532 331 K N 1.445 122.118 120.400 0.456 0.000 2.513 331 K HA 0.573 5.817 4.320 1.539 0.000 0.251 331 K C -0.989 175.572 176.600 -0.065 0.000 0.939 331 K CA -0.430 55.994 56.287 0.228 0.000 0.793 331 K CB 2.210 34.770 32.500 0.101 0.000 1.241 331 K HN 0.434 nan 8.250 nan 0.000 0.431 332 S N 1.662 117.081 115.700 -0.467 0.000 2.664 332 S HA 0.280 5.673 4.470 1.539 0.000 0.304 332 S C 0.099 174.528 174.600 -0.285 0.000 1.099 332 S CA -0.596 57.239 58.200 -0.608 0.000 1.003 332 S CB 1.272 63.655 63.200 -1.362 0.000 1.092 332 S HN 0.661 nan 8.310 nan 0.000 0.525 333 D N 0.609 120.895 120.400 -0.190 0.000 2.323 333 D HA 0.133 5.697 4.640 1.539 0.000 0.209 333 D C 0.807 177.076 176.300 -0.052 0.000 0.973 333 D CA 0.772 54.716 54.000 -0.094 0.000 0.874 333 D CB -0.138 40.624 40.800 -0.063 0.000 0.930 333 D HN 0.630 nan 8.370 nan 0.000 0.521 334 C N 0.000 119.274 119.300 -0.043 0.000 2.653 334 C HA 0.000 5.383 4.460 1.539 0.000 0.325 334 C CA 0.000 59.063 59.018 0.076 0.000 1.963 334 C CB 0.000 27.808 27.740 0.114 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568