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 3cvt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYTLNWQPPY DWSWMLGFLA ARAVSSVETV ADSYYARSLA VGEYRGVVTA DATA SEQUENCE IPDIARHTLH INLSAGLEPV AAECLAKMSR LFDLQCNPQI VNGALGRLGA DATA SEQUENCE ARPGLRLPGC VDAFEQGVRA ILGQLVSVAM AAKLTARVAQ LYGERLDDFP DATA SEQUENCE EYICFPTPQR LAAADPQALK ALGMPLKRAE ALIHLANAAL EGTLPMTIPG DATA SEQUENCE DVEQAMKTLQ TFPGIGRWTA NYFALRGWQA KDVFLPDDYL IKQRFPGMTP DATA SEQUENCE AQIRRYAERW KPWRSYALLH IWYTEGWQPD EA 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 0.000 176.174 176.300 -0.209 0.000 1.140 1 M CA 0.000 55.176 55.300 -0.207 0.000 0.988 1 M CB 0.000 32.467 32.600 -0.222 0.000 1.302 2 Y N 2.431 122.725 120.300 -0.010 0.000 2.326 2 Y HA 0.443 4.993 4.550 0.001 0.000 0.333 2 Y C 1.077 177.019 175.900 0.069 0.000 1.240 2 Y CA 0.447 58.560 58.100 0.021 0.000 1.365 2 Y CB 0.584 39.067 38.460 0.038 0.000 1.289 2 Y HN 0.361 nan 8.280 nan 0.000 0.548 3 T N 1.614 116.325 114.554 0.263 0.000 2.912 3 T HA 0.809 5.159 4.350 0.001 0.000 0.299 3 T C -1.200 173.617 174.700 0.196 0.000 1.052 3 T CA -0.913 61.345 62.100 0.262 0.000 0.996 3 T CB 0.867 69.891 68.868 0.261 0.000 1.070 3 T HN 0.517 nan 8.240 nan 0.000 0.465 4 L N 2.143 123.475 121.223 0.182 0.000 2.354 4 L HA 0.616 4.956 4.340 0.001 0.000 0.264 4 L C -0.187 176.771 176.870 0.147 0.000 1.008 4 L CA -1.159 53.778 54.840 0.162 0.000 0.819 4 L CB 2.369 44.543 42.059 0.192 0.000 1.339 4 L HN 0.673 nan 8.230 nan 0.000 0.420 5 N N 0.132 118.908 118.700 0.127 0.000 2.485 5 N HA 0.682 5.423 4.740 0.001 0.000 0.280 5 N C -1.532 174.124 175.510 0.244 0.000 1.205 5 N CA -0.255 52.839 53.050 0.074 0.000 0.959 5 N CB 1.378 39.877 38.487 0.020 0.000 1.206 5 N HN 0.517 nan 8.380 nan 0.000 0.545 6 W N -0.439 120.934 121.300 0.121 0.000 3.137 6 W HA 0.423 5.084 4.660 0.001 0.000 0.324 6 W C -1.650 174.917 176.519 0.080 0.000 1.253 6 W CA -0.917 56.505 57.345 0.128 0.000 1.183 6 W CB 0.489 30.067 29.460 0.198 0.000 1.424 6 W HN 0.367 nan 8.180 nan 0.000 0.566 7 Q N 2.940 122.988 119.800 0.413 0.000 2.241 7 Q HA 0.549 4.890 4.340 0.001 0.000 0.254 7 Q C -2.298 173.917 176.000 0.359 0.000 0.917 7 Q CA -1.857 54.062 55.803 0.192 0.000 0.919 7 Q CB 1.835 30.612 28.738 0.064 0.000 1.237 7 Q HN 0.207 nan 8.270 nan 0.000 0.434 8 P HA 0.201 nan 4.420 nan 0.000 0.274 8 P C -2.560 174.792 177.300 0.087 0.000 1.231 8 P CA -1.030 62.209 63.100 0.232 0.000 0.790 8 P CB 0.407 32.172 31.700 0.108 0.000 0.951 9 P HA 0.236 nan 4.420 nan 0.000 0.282 9 P C -1.670 175.681 177.300 0.086 0.000 1.259 9 P CA -0.192 62.981 63.100 0.122 0.000 0.826 9 P CB 0.714 32.438 31.700 0.041 0.000 1.064 10 Y N 0.538 120.819 120.300 -0.032 0.000 2.315 10 Y HA 0.206 4.756 4.550 0.001 0.000 0.324 10 Y C -0.556 175.157 175.900 -0.312 0.000 1.062 10 Y CA -1.063 56.820 58.100 -0.362 0.000 1.159 10 Y CB 1.072 39.018 38.460 -0.856 0.000 1.145 10 Y HN 0.255 nan 8.280 nan 0.000 0.442 11 D N 5.205 125.489 120.400 -0.194 0.000 2.508 11 D HA -0.019 4.621 4.640 0.001 0.000 0.224 11 D C 0.415 176.783 176.300 0.114 0.000 1.171 11 D CA 0.124 54.126 54.000 0.004 0.000 1.006 11 D CB 0.051 40.819 40.800 -0.053 0.000 1.073 11 D HN 0.791 nan 8.370 nan 0.000 0.513 12 W N 1.607 123.073 121.300 0.277 0.000 2.392 12 W HA -0.130 4.530 4.660 0.001 0.000 0.279 12 W C 2.550 179.142 176.519 0.121 0.000 1.225 12 W CA 0.197 57.641 57.345 0.164 0.000 1.233 12 W CB 0.127 29.549 29.460 -0.064 0.000 1.122 12 W HN 0.290 nan 8.180 nan 0.000 0.561 13 S N -1.181 114.714 115.700 0.324 0.000 2.387 13 S HA -0.190 4.281 4.470 0.001 0.000 0.226 13 S C 1.271 175.982 174.600 0.184 0.000 1.026 13 S CA 1.213 59.548 58.200 0.226 0.000 0.972 13 S CB -0.610 62.702 63.200 0.187 0.000 0.814 13 S HN 0.484 nan 8.310 nan 0.000 0.477 14 W N 1.905 123.230 121.300 0.041 0.000 2.379 14 W HA -0.146 4.514 4.660 0.000 0.000 0.307 14 W C 2.138 178.650 176.519 -0.012 0.000 1.200 14 W CA 1.703 59.033 57.345 -0.024 0.000 1.297 14 W CB -0.458 28.922 29.460 -0.133 0.000 1.140 14 W HN 0.268 nan 8.180 nan 0.000 0.507 15 M N 0.590 120.216 119.600 0.043 0.000 2.067 15 M HA -0.164 4.316 4.480 0.001 0.000 0.260 15 M C 1.992 178.274 176.300 -0.030 0.000 1.069 15 M CA 2.037 57.266 55.300 -0.119 0.000 1.117 15 M CB -1.106 31.540 32.600 0.076 0.000 1.334 15 M HN 0.145 nan 8.290 nan 0.000 0.407 16 L N -0.730 120.575 121.223 0.137 0.000 2.046 16 L HA -0.062 4.278 4.340 0.001 0.000 0.208 16 L C 2.504 179.404 176.870 0.050 0.000 1.077 16 L CA 1.217 56.156 54.840 0.165 0.000 0.747 16 L CB -1.542 40.633 42.059 0.193 0.000 0.896 16 L HN 0.550 nan 8.230 nan 0.000 0.432 17 G N -0.158 108.625 108.800 -0.028 0.000 2.446 17 G HA2 -0.353 3.608 3.960 0.001 0.000 0.217 17 G HA3 -0.353 3.608 3.960 0.001 0.000 0.217 17 G C 1.501 176.315 174.900 -0.142 0.000 1.168 17 G CA 0.823 45.877 45.100 -0.076 0.000 0.771 17 G HN 0.312 nan 8.290 nan 0.000 0.551 18 F N 1.248 120.902 119.950 -0.493 0.000 2.126 18 F HA -0.007 4.521 4.527 0.000 0.000 0.299 18 F C 2.426 178.080 175.800 -0.243 0.000 1.096 18 F CA 1.297 58.994 58.000 -0.505 0.000 1.255 18 F CB -0.203 38.182 39.000 -1.024 0.000 0.997 18 F HN 0.058 nan 8.300 nan 0.000 0.479 19 L N -0.319 120.964 121.223 0.100 0.000 2.093 19 L HA -0.129 4.212 4.340 0.001 0.000 0.208 19 L C 2.805 179.709 176.870 0.058 0.000 1.085 19 L CA 0.976 55.888 54.840 0.120 0.000 0.755 19 L CB -1.195 40.959 42.059 0.158 0.000 0.904 19 L HN 0.231 nan 8.230 nan 0.000 0.435 20 A N 0.312 123.155 122.820 0.038 0.000 1.908 20 A HA -0.214 4.106 4.320 0.001 0.000 0.218 20 A C 2.541 180.100 177.584 -0.042 0.000 1.181 20 A CA 1.826 53.874 52.037 0.018 0.000 0.627 20 A CB -0.726 18.277 19.000 0.005 0.000 0.818 20 A HN 0.399 nan 8.150 nan 0.000 0.445 21 A N -0.317 122.434 122.820 -0.115 0.000 1.978 21 A HA -0.153 4.167 4.320 0.001 0.000 0.220 21 A C 2.146 179.645 177.584 -0.143 0.000 1.170 21 A CA 1.589 53.538 52.037 -0.147 0.000 0.636 21 A CB -0.338 18.529 19.000 -0.222 0.000 0.810 21 A HN 0.579 nan 8.150 nan 0.000 0.448 22 R N -0.603 119.801 120.500 -0.159 0.000 2.362 22 R HA 0.398 4.738 4.340 0.001 0.000 0.227 22 R C 0.724 177.020 176.300 -0.007 0.000 0.905 22 R CA 0.267 56.307 56.100 -0.101 0.000 1.067 22 R CB -0.042 30.172 30.300 -0.143 0.000 1.078 22 R HN 0.407 nan 8.270 nan 0.000 0.516 23 A N 1.305 124.136 122.820 0.019 0.000 2.586 23 A HA 0.148 4.468 4.320 0.001 0.000 0.231 23 A C 0.232 177.854 177.584 0.064 0.000 1.055 23 A CA 0.166 52.245 52.037 0.069 0.000 0.756 23 A CB 0.364 19.405 19.000 0.068 0.000 0.988 23 A HN 0.041 nan 8.150 nan 0.000 0.509 24 V N 2.867 122.839 119.914 0.096 0.000 2.417 24 V HA 0.240 4.360 4.120 0.001 0.000 0.291 24 V C 0.438 176.585 176.094 0.089 0.000 1.024 24 V CA -0.550 61.812 62.300 0.103 0.000 0.861 24 V CB 1.459 33.384 31.823 0.170 0.000 0.985 24 V HN 0.924 nan 8.190 nan 0.000 0.436 25 S N 3.741 119.474 115.700 0.054 0.000 2.596 25 S HA 0.185 4.655 4.470 0.001 0.000 0.298 25 S C 1.085 175.705 174.600 0.034 0.000 1.255 25 S CA 0.497 58.714 58.200 0.027 0.000 1.083 25 S CB 0.405 63.610 63.200 0.008 0.000 0.837 25 S HN 1.086 nan 8.310 nan 0.000 0.499 26 S N 0.400 116.104 115.700 0.007 0.000 1.895 26 S HA -0.174 4.296 4.470 0.001 0.000 0.245 26 S C 1.112 175.796 174.600 0.140 0.000 1.057 26 S CA 0.993 59.193 58.200 0.001 0.000 1.369 26 S CB -1.256 61.957 63.200 0.022 0.000 1.690 26 S HN 0.513 nan 8.310 nan 0.000 0.555 27 V N 1.253 121.277 119.914 0.185 0.000 2.521 27 V HA 0.179 4.299 4.120 0.001 0.000 0.239 27 V C 0.946 177.205 176.094 0.276 0.000 1.053 27 V CA 1.329 63.788 62.300 0.265 0.000 1.073 27 V CB -0.065 31.907 31.823 0.249 0.000 0.746 27 V HN 0.519 nan 8.190 nan 0.000 0.476 28 E N -0.501 119.805 120.200 0.176 0.000 2.264 28 E HA 0.637 4.988 4.350 0.001 0.000 0.260 28 E C -1.095 175.548 176.600 0.073 0.000 0.961 28 E CA -0.468 55.970 56.400 0.063 0.000 0.834 28 E CB 1.866 31.571 29.700 0.010 0.000 1.230 28 E HN 0.141 nan 8.360 nan 0.000 0.412 29 T N 0.591 115.115 114.554 -0.050 0.000 3.293 29 T HA 0.328 4.678 4.350 0.001 0.000 0.320 29 T C -1.275 173.345 174.700 -0.133 0.000 0.995 29 T CA -0.624 61.468 62.100 -0.012 0.000 1.041 29 T CB 1.024 69.978 68.868 0.144 0.000 1.058 29 T HN 0.198 nan 8.240 nan 0.000 0.453 30 V N 2.169 122.022 119.914 -0.101 0.000 2.487 30 V HA 0.964 5.084 4.120 0.001 0.000 0.298 30 V C 0.080 176.049 176.094 -0.209 0.000 1.028 30 V CA -0.716 61.520 62.300 -0.107 0.000 0.860 30 V CB 1.394 33.263 31.823 0.077 0.000 0.991 30 V HN 1.104 nan 8.190 nan 0.000 0.427 31 A N 2.756 125.336 122.820 -0.400 0.000 2.437 31 A HA 0.714 5.034 4.320 0.001 0.000 0.288 31 A C 0.715 178.177 177.584 -0.202 0.000 1.201 31 A CA -0.057 51.773 52.037 -0.345 0.000 0.795 31 A CB 1.288 19.943 19.000 -0.575 0.000 1.359 31 A HN 0.803 nan 8.150 nan 0.000 0.435 32 D N -0.582 119.761 120.400 -0.094 0.000 2.348 32 D HA -0.105 4.535 4.640 0.001 0.000 0.216 32 D C 1.192 177.487 176.300 -0.008 0.000 0.970 32 D CA 1.675 55.664 54.000 -0.018 0.000 0.889 32 D CB -0.054 40.755 40.800 0.016 0.000 0.912 32 D HN 0.443 nan 8.370 nan 0.000 0.524 33 S N -1.604 114.085 115.700 -0.017 0.000 2.526 33 S HA 0.206 4.677 4.470 0.001 0.000 0.220 33 S C 0.321 174.973 174.600 0.087 0.000 1.017 33 S CA -0.515 57.710 58.200 0.042 0.000 0.930 33 S CB -0.242 63.031 63.200 0.122 0.000 0.856 33 S HN 0.478 nan 8.310 nan 0.000 0.497 34 Y N -1.437 118.846 120.300 -0.028 0.000 2.725 34 Y HA 0.778 5.329 4.550 0.001 0.000 0.333 34 Y C -1.526 174.444 175.900 0.118 0.000 1.242 34 Y CA -2.208 55.881 58.100 -0.018 0.000 1.059 34 Y CB 0.522 38.972 38.460 -0.016 0.000 1.306 34 Y HN 0.048 nan 8.280 nan 0.000 0.454 35 Y N 1.169 121.590 120.300 0.201 0.000 2.524 35 Y HA 0.889 5.439 4.550 0.000 0.000 0.347 35 Y C -1.377 174.715 175.900 0.320 0.000 1.005 35 Y CA -0.782 57.442 58.100 0.206 0.000 1.025 35 Y CB 2.086 40.750 38.460 0.340 0.000 1.275 35 Y HN 1.156 nan 8.280 nan 0.000 0.460 36 A N 5.671 128.281 122.820 -0.351 0.000 2.589 36 A HA 0.895 5.215 4.320 0.001 0.000 0.296 36 A C -1.574 175.757 177.584 -0.423 0.000 1.062 36 A CA -0.786 51.129 52.037 -0.204 0.000 0.686 36 A CB 1.773 20.802 19.000 0.050 0.000 1.282 36 A HN 1.002 nan 8.150 nan 0.000 0.404 37 R N -0.403 119.875 120.500 -0.370 0.000 2.741 37 R HA 0.737 5.077 4.340 0.001 0.000 0.274 37 R C -0.451 175.607 176.300 -0.404 0.000 1.029 37 R CA -0.143 55.753 56.100 -0.339 0.000 0.880 37 R CB 0.702 30.916 30.300 -0.144 0.000 1.264 37 R HN 1.127 nan 8.270 nan 0.000 0.465 38 S N 0.491 116.033 115.700 -0.265 0.000 2.603 38 S HA 0.633 5.103 4.470 0.001 0.000 0.268 38 S C -0.241 174.340 174.600 -0.031 0.000 1.317 38 S CA -0.652 57.452 58.200 -0.159 0.000 1.012 38 S CB 1.071 64.293 63.200 0.038 0.000 0.926 38 S HN 0.569 nan 8.310 nan 0.000 0.539 39 L N 0.374 121.600 121.223 0.005 0.000 2.611 39 L HA 0.710 5.050 4.340 0.001 0.000 0.260 39 L C -1.065 175.854 176.870 0.082 0.000 0.924 39 L CA -0.308 54.562 54.840 0.051 0.000 0.901 39 L CB 1.454 43.531 42.059 0.029 0.000 1.369 39 L HN 1.117 nan 8.230 nan 0.000 0.415 40 A N 4.052 126.938 122.820 0.109 0.000 2.342 40 A HA 0.883 5.203 4.320 0.001 0.000 0.323 40 A C -1.487 176.171 177.584 0.124 0.000 1.125 40 A CA -0.534 51.578 52.037 0.124 0.000 0.785 40 A CB 1.821 20.902 19.000 0.134 0.000 1.221 40 A HN 0.631 nan 8.150 nan 0.000 0.463 41 V N 2.991 122.993 119.914 0.147 0.000 2.445 41 V HA 0.618 4.738 4.120 0.001 0.000 0.283 41 V C 0.890 177.101 176.094 0.195 0.000 1.014 41 V CA 0.503 62.892 62.300 0.148 0.000 0.852 41 V CB 0.221 32.120 31.823 0.128 0.000 1.021 41 V HN 2.171 nan 8.190 nan 0.000 0.435 42 G N 4.891 113.771 108.800 0.133 0.000 2.566 42 G HA2 -0.259 3.701 3.960 0.001 0.000 0.280 42 G HA3 -0.259 3.701 3.960 0.001 0.000 0.280 42 G C 0.274 175.203 174.900 0.048 0.000 1.225 42 G CA 0.599 45.758 45.100 0.098 0.000 0.966 42 G HN 0.690 nan 8.290 nan 0.000 0.560 43 E N 0.213 120.371 120.200 -0.070 0.000 2.349 43 E HA 0.356 4.707 4.350 0.001 0.000 0.201 43 E C -0.590 175.879 176.600 -0.217 0.000 1.087 43 E CA -0.183 56.142 56.400 -0.126 0.000 1.128 43 E CB 0.155 29.765 29.700 -0.150 0.000 1.188 43 E HN 0.342 nan 8.360 nan 0.000 0.445 44 Y N 0.446 120.774 120.300 0.046 0.000 2.334 44 Y HA 0.457 5.007 4.550 0.001 0.000 0.328 44 Y C 0.513 176.446 175.900 0.056 0.000 1.130 44 Y CA -0.507 57.622 58.100 0.049 0.000 1.163 44 Y CB 1.076 39.562 38.460 0.042 0.000 1.207 44 Y HN -0.140 nan 8.280 nan 0.000 0.471 45 R N 0.828 121.459 120.500 0.218 0.000 2.739 45 R HA 0.794 5.135 4.340 0.001 0.000 0.271 45 R C -0.681 175.704 176.300 0.142 0.000 1.010 45 R CA -0.979 55.212 56.100 0.153 0.000 0.897 45 R CB 2.506 32.882 30.300 0.126 0.000 1.236 45 R HN 0.882 nan 8.270 nan 0.000 0.466 46 G N 0.053 108.908 108.800 0.092 0.000 2.336 46 G HA2 0.331 4.291 3.960 0.001 0.000 0.286 46 G HA3 0.331 4.291 3.960 0.001 0.000 0.286 46 G C -1.931 172.891 174.900 -0.131 0.000 1.269 46 G CA -0.600 44.527 45.100 0.044 0.000 0.873 46 G HN 0.314 nan 8.290 nan 0.000 0.494 47 V N -0.001 119.728 119.914 -0.309 0.000 2.555 47 V HA 0.698 4.818 4.120 0.001 0.000 0.302 47 V C -0.159 175.760 176.094 -0.291 0.000 1.038 47 V CA -0.693 61.313 62.300 -0.489 0.000 0.887 47 V CB 1.529 32.800 31.823 -0.920 0.000 0.991 47 V HN 0.698 nan 8.190 nan 0.000 0.434 48 V N 3.217 123.002 119.914 -0.215 0.000 2.513 48 V HA 0.608 4.729 4.120 0.001 0.000 0.299 48 V C 0.046 176.113 176.094 -0.046 0.000 1.035 48 V CA -0.283 61.976 62.300 -0.068 0.000 0.889 48 V CB 2.180 34.018 31.823 0.024 0.000 0.988 48 V HN 0.970 nan 8.190 nan 0.000 0.440 49 T N 3.739 118.299 114.554 0.009 0.000 2.841 49 T HA 0.732 5.083 4.350 0.001 0.000 0.285 49 T C -0.277 174.492 174.700 0.115 0.000 0.991 49 T CA -0.354 61.770 62.100 0.041 0.000 0.966 49 T CB 1.634 70.468 68.868 -0.057 0.000 0.962 49 T HN 0.922 nan 8.240 nan 0.000 0.438 50 A N 3.663 126.600 122.820 0.194 0.000 2.331 50 A HA 0.857 5.177 4.320 0.001 0.000 0.320 50 A C -0.609 176.984 177.584 0.015 0.000 1.138 50 A CA -0.717 51.398 52.037 0.129 0.000 0.790 50 A CB 0.456 19.582 19.000 0.210 0.000 1.206 50 A HN 0.880 nan 8.150 nan 0.000 0.470 51 I N 4.722 125.241 120.570 -0.084 0.000 2.476 51 I HA 0.312 4.482 4.170 0.001 0.000 0.281 51 I C -2.377 173.519 176.117 -0.368 0.000 1.040 51 I CA -2.071 59.134 61.300 -0.158 0.000 1.094 51 I CB 2.621 40.598 38.000 -0.039 0.000 1.219 51 I HN 0.478 nan 8.210 nan 0.000 0.450 52 P HA 0.102 nan 4.420 nan 0.000 0.274 52 P C -0.988 176.061 177.300 -0.418 0.000 1.231 52 P CA -0.083 62.556 63.100 -0.769 0.000 0.790 52 P CB 1.439 32.038 31.700 -1.835 0.000 0.951 53 D N 2.533 122.774 120.400 -0.264 0.000 2.400 53 D HA 0.125 4.766 4.640 0.001 0.000 0.272 53 D C 1.415 177.651 176.300 -0.107 0.000 1.220 53 D CA -0.577 53.284 54.000 -0.230 0.000 0.897 53 D CB 0.019 40.596 40.800 -0.372 0.000 1.134 53 D HN -0.040 nan 8.370 nan 0.000 0.507 54 I N 1.683 122.281 120.570 0.048 0.000 2.143 54 I HA -0.346 3.824 4.170 0.001 0.000 0.245 54 I C 2.399 178.533 176.117 0.028 0.000 1.068 54 I CA 1.481 62.907 61.300 0.210 0.000 1.326 54 I CB -1.596 36.513 38.000 0.181 0.000 1.028 54 I HN 0.379 nan 8.210 nan 0.000 0.412 55 A N 0.872 123.653 122.820 -0.065 0.000 1.896 55 A HA -0.236 4.084 4.320 0.001 0.000 0.220 55 A C 2.340 179.707 177.584 -0.361 0.000 1.206 55 A CA 2.167 54.121 52.037 -0.138 0.000 0.647 55 A CB -0.656 18.282 19.000 -0.105 0.000 0.828 55 A HN 0.490 nan 8.150 nan 0.000 0.455 56 R N -1.592 118.632 120.500 -0.460 0.000 2.468 56 R HA 0.218 4.558 4.340 0.001 0.000 0.280 56 R C -0.672 175.032 176.300 -0.995 0.000 0.963 56 R CA 0.344 56.023 56.100 -0.703 0.000 1.083 56 R CB -0.085 30.000 30.300 -0.359 0.000 1.200 56 R HN 0.858 nan 8.270 nan 0.000 0.541 57 H N -1.510 117.184 119.070 -0.627 0.000 2.604 57 H HA -0.170 4.387 4.556 0.001 0.000 0.321 57 H C -0.796 173.553 175.328 -1.632 0.000 1.132 57 H CA 0.716 55.860 56.048 -1.508 0.000 1.129 57 H CB -2.090 27.022 29.762 -1.083 0.000 1.526 57 H HN 0.016 nan 8.280 nan 0.000 0.415 58 T N 0.729 114.570 114.554 -1.187 0.000 2.909 58 T HA 0.539 4.889 4.350 0.001 0.000 0.299 58 T C -0.540 173.990 174.700 -0.283 0.000 1.073 58 T CA -0.892 60.873 62.100 -0.559 0.000 0.999 58 T CB 2.166 70.844 68.868 -0.316 0.000 1.098 58 T HN 0.242 nan 8.240 nan 0.000 0.477 59 L N 3.276 124.504 121.223 0.008 0.000 2.325 59 L HA 0.495 4.835 4.340 0.001 0.000 0.281 59 L C -0.871 176.000 176.870 0.001 0.000 1.004 59 L CA -0.289 54.544 54.840 -0.012 0.000 0.823 59 L CB 0.691 42.839 42.059 0.148 0.000 1.236 59 L HN 0.736 nan 8.230 nan 0.000 0.415 60 H N 5.762 124.827 119.070 -0.007 0.000 2.517 60 H HA 0.521 5.077 4.556 0.001 0.000 0.317 60 H C -0.579 174.774 175.328 0.042 0.000 1.080 60 H CA -0.984 55.073 56.048 0.015 0.000 1.301 60 H CB 1.183 30.929 29.762 -0.027 0.000 1.425 60 H HN 0.382 nan 8.280 nan 0.000 0.471 61 I N 2.594 123.306 120.570 0.236 0.000 2.441 61 I HA 0.184 4.354 4.170 0.001 0.000 0.295 61 I C 0.080 176.319 176.117 0.203 0.000 0.994 61 I CA -0.704 60.719 61.300 0.205 0.000 1.144 61 I CB 1.306 39.436 38.000 0.217 0.000 1.314 61 I HN 0.653 nan 8.210 nan 0.000 0.445 62 N N 6.065 124.846 118.700 0.135 0.000 2.269 62 N HA 0.703 5.443 4.740 0.001 0.000 0.304 62 N C -1.780 173.784 175.510 0.091 0.000 1.072 62 N CA -0.491 52.617 53.050 0.096 0.000 0.802 62 N CB 1.681 40.179 38.487 0.018 0.000 1.348 62 N HN 0.530 nan 8.380 nan 0.000 0.484 63 L N 1.824 123.116 121.223 0.115 0.000 2.385 63 L HA 0.515 4.855 4.340 0.001 0.000 0.273 63 L C 0.150 177.058 176.870 0.063 0.000 0.990 63 L CA -1.123 53.767 54.840 0.082 0.000 0.821 63 L CB 1.924 44.064 42.059 0.135 0.000 1.279 63 L HN 0.696 nan 8.230 nan 0.000 0.412 64 S N 1.186 116.902 115.700 0.026 0.000 2.579 64 S HA 0.251 4.722 4.470 0.001 0.000 0.275 64 S C 1.334 176.009 174.600 0.125 0.000 1.345 64 S CA -0.068 58.192 58.200 0.100 0.000 1.031 64 S CB 1.553 64.822 63.200 0.114 0.000 0.892 64 S HN 0.759 nan 8.310 nan 0.000 0.529 65 A N 3.055 125.961 122.820 0.143 0.000 1.971 65 A HA -0.075 4.245 4.320 0.001 0.000 0.222 65 A C 2.276 179.934 177.584 0.124 0.000 1.182 65 A CA 2.197 54.303 52.037 0.117 0.000 0.649 65 A CB -1.936 17.127 19.000 0.105 0.000 0.818 65 A HN 1.287 nan 8.150 nan 0.000 0.458 66 G N -0.686 108.207 108.800 0.156 0.000 2.450 66 G HA2 -0.134 3.827 3.960 0.001 0.000 0.220 66 G HA3 -0.134 3.827 3.960 0.001 0.000 0.220 66 G C 1.399 176.405 174.900 0.176 0.000 1.130 66 G CA 1.122 46.330 45.100 0.179 0.000 0.760 66 G HN 0.504 nan 8.290 nan 0.000 0.557 67 L N -0.419 120.870 121.223 0.110 0.000 2.529 67 L HA 0.207 4.548 4.340 0.001 0.000 0.223 67 L C 2.441 179.296 176.870 -0.024 0.000 1.113 67 L CA 0.093 54.964 54.840 0.051 0.000 0.861 67 L CB 0.042 42.128 42.059 0.044 0.000 1.012 67 L HN 0.080 nan 8.230 nan 0.000 0.461 68 E N 1.260 121.470 120.200 0.017 0.000 2.114 68 E HA -0.213 4.137 4.350 0.001 0.000 0.199 68 E C -0.539 176.015 176.600 -0.076 0.000 1.008 68 E CA 1.857 58.269 56.400 0.020 0.000 0.810 68 E CB -1.032 28.703 29.700 0.059 0.000 0.739 68 E HN 0.276 nan 8.360 nan 0.000 0.456 69 P HA -0.126 nan 4.420 nan 0.000 0.219 69 P C 0.582 177.672 177.300 -0.350 0.000 1.146 69 P CA 1.526 64.431 63.100 -0.325 0.000 0.808 69 P CB 0.090 31.418 31.700 -0.620 0.000 0.779 70 V N -5.565 114.129 119.914 -0.367 0.000 2.940 70 V HA 0.571 4.691 4.120 0.001 0.000 0.366 70 V C 1.631 177.631 176.094 -0.157 0.000 1.353 70 V CA 0.060 62.216 62.300 -0.239 0.000 1.232 70 V CB -0.696 30.996 31.823 -0.219 0.000 1.278 70 V HN -0.054 nan 8.190 nan 0.000 0.546 71 A N 1.674 124.400 122.820 -0.157 0.000 1.915 71 A HA -0.189 4.131 4.320 0.001 0.000 0.220 71 A C 2.459 179.873 177.584 -0.283 0.000 1.198 71 A CA 2.938 54.838 52.037 -0.228 0.000 0.647 71 A CB -0.896 17.942 19.000 -0.270 0.000 0.825 71 A HN 1.248 nan 8.150 nan 0.000 0.456 72 A N -1.403 121.289 122.820 -0.214 0.000 1.933 72 A HA -0.154 4.166 4.320 0.001 0.000 0.218 72 A C 2.041 179.563 177.584 -0.104 0.000 1.175 72 A CA 1.849 53.788 52.037 -0.164 0.000 0.628 72 A CB -0.397 18.544 19.000 -0.098 0.000 0.814 72 A HN 0.477 nan 8.150 nan 0.000 0.444 73 E N -0.325 119.826 120.200 -0.081 0.000 2.107 73 E HA -0.124 4.226 4.350 0.001 0.000 0.191 73 E C 2.136 178.714 176.600 -0.037 0.000 0.982 73 E CA 1.046 57.422 56.400 -0.041 0.000 0.809 73 E CB -0.539 29.149 29.700 -0.021 0.000 0.756 73 E HN 0.614 nan 8.360 nan 0.000 0.459 74 C N 0.493 119.758 119.300 -0.059 0.000 2.413 74 C HA -0.092 4.368 4.460 0.001 0.000 0.276 74 C C 2.801 177.775 174.990 -0.028 0.000 1.248 74 C CA 0.437 59.433 59.018 -0.036 0.000 1.742 74 C CB -1.139 26.571 27.740 -0.049 0.000 2.017 74 C HN 0.386 nan 8.230 nan 0.000 0.481 75 L N 0.969 122.144 121.223 -0.079 0.000 2.056 75 L HA -0.136 4.204 4.340 0.001 0.000 0.207 75 L C 2.912 179.791 176.870 0.014 0.000 1.078 75 L CA 1.585 56.401 54.840 -0.040 0.000 0.749 75 L CB -0.900 41.095 42.059 -0.108 0.000 0.901 75 L HN 0.329 nan 8.230 nan 0.000 0.433 76 A N 0.409 123.226 122.820 -0.005 0.000 1.877 76 A HA -0.230 4.090 4.320 0.001 0.000 0.216 76 A C 2.331 179.925 177.584 0.017 0.000 1.186 76 A CA 1.783 53.827 52.037 0.012 0.000 0.620 76 A CB -0.380 18.620 19.000 0.000 0.000 0.822 76 A HN 0.319 nan 8.150 nan 0.000 0.443 77 K N -1.144 119.262 120.400 0.010 0.000 2.097 77 K HA -0.092 4.229 4.320 0.001 0.000 0.206 77 K C 2.029 178.623 176.600 -0.010 0.000 1.049 77 K CA 1.447 57.733 56.287 -0.001 0.000 0.933 77 K CB -0.225 32.278 32.500 0.006 0.000 0.717 77 K HN 0.352 nan 8.250 nan 0.000 0.442 78 M N 0.584 120.211 119.600 0.046 0.000 2.175 78 M HA -0.100 4.381 4.480 0.001 0.000 0.264 78 M C 2.394 178.787 176.300 0.156 0.000 1.063 78 M CA 1.647 57.015 55.300 0.114 0.000 1.119 78 M CB -1.008 31.737 32.600 0.241 0.000 1.377 78 M HN 0.134 nan 8.290 nan 0.000 0.415 79 S N -0.297 115.489 115.700 0.143 0.000 2.428 79 S HA -0.053 4.417 4.470 0.001 0.000 0.230 79 S C 2.031 176.682 174.600 0.085 0.000 1.014 79 S CA 0.633 58.932 58.200 0.166 0.000 0.957 79 S CB -0.363 62.920 63.200 0.138 0.000 0.784 79 S HN 0.444 nan 8.310 nan 0.000 0.499 80 R N 0.041 120.546 120.500 0.008 0.000 2.119 80 R HA 0.190 4.531 4.340 0.001 0.000 0.222 80 R C 2.286 178.509 176.300 -0.129 0.000 1.088 80 R CA 0.965 57.040 56.100 -0.042 0.000 0.984 80 R CB -0.493 29.778 30.300 -0.048 0.000 0.884 80 R HN 0.411 nan 8.270 nan 0.000 0.447 81 L N -0.106 120.981 121.223 -0.226 0.000 2.056 81 L HA -0.072 4.268 4.340 0.001 0.000 0.207 81 L C 1.169 177.706 176.870 -0.556 0.000 1.078 81 L CA 1.838 56.391 54.840 -0.480 0.000 0.749 81 L CB -0.171 41.435 42.059 -0.755 0.000 0.901 81 L HN -0.010 nan 8.230 nan 0.000 0.433 82 F N -0.365 119.569 119.950 -0.025 0.000 2.727 82 F HA 0.224 4.752 4.527 0.001 0.000 0.302 82 F C 0.852 176.656 175.800 0.006 0.000 1.097 82 F CA -0.197 57.802 58.000 -0.002 0.000 1.330 82 F CB -0.644 38.423 39.000 0.112 0.000 1.084 82 F HN 0.092 nan 8.300 nan 0.000 0.578 83 D N 0.749 121.203 120.400 0.089 0.000 2.708 83 D HA -0.216 4.425 4.640 0.001 0.000 0.236 83 D C 1.043 177.420 176.300 0.128 0.000 1.146 83 D CA 0.369 54.402 54.000 0.054 0.000 0.662 83 D CB -1.109 39.669 40.800 -0.038 0.000 1.059 83 D HN 0.318 nan 8.370 nan 0.000 0.428 84 L N -0.390 120.960 121.223 0.211 0.000 2.353 84 L HA -0.206 4.134 4.340 0.001 0.000 0.220 84 L C 2.561 179.547 176.870 0.194 0.000 1.133 84 L CA 1.458 56.460 54.840 0.269 0.000 0.798 84 L CB -0.455 41.785 42.059 0.303 0.000 0.922 84 L HN 0.309 nan 8.230 nan 0.000 0.445 85 Q N -0.278 119.597 119.800 0.124 0.000 2.311 85 Q HA -0.059 4.281 4.340 0.001 0.000 0.203 85 Q C 1.236 177.263 176.000 0.045 0.000 0.954 85 Q CA 0.443 56.297 55.803 0.086 0.000 0.885 85 Q CB -0.998 27.782 28.738 0.071 0.000 0.963 85 Q HN 0.375 nan 8.270 nan 0.000 0.471 86 C N 2.489 121.800 119.300 0.019 0.000 2.611 86 C HA 0.206 4.666 4.460 0.001 0.000 0.416 86 C C 0.078 175.001 174.990 -0.113 0.000 1.366 86 C CA -0.159 58.809 59.018 -0.084 0.000 1.761 86 C CB -0.736 26.916 27.740 -0.147 0.000 2.619 86 C HN 0.630 nan 8.230 nan 0.000 0.606 87 N N 6.723 125.302 118.700 -0.201 0.000 2.626 87 N HA 0.330 5.070 4.740 0.001 0.000 0.242 87 N C -1.201 174.138 175.510 -0.284 0.000 1.005 87 N CA -2.185 50.760 53.050 -0.176 0.000 0.905 87 N CB 1.395 39.798 38.487 -0.140 0.000 1.128 87 N HN 0.503 nan 8.380 nan 0.000 0.512 88 P HA -0.222 nan 4.420 nan 0.000 0.216 88 P C 0.794 177.934 177.300 -0.267 0.000 1.150 88 P CA 1.411 64.328 63.100 -0.304 0.000 0.843 88 P CB 0.563 32.131 31.700 -0.220 0.000 0.787 89 Q N -0.424 119.262 119.800 -0.190 0.000 2.096 89 Q HA -0.134 4.207 4.340 0.001 0.000 0.204 89 Q C 2.476 178.371 176.000 -0.174 0.000 0.982 89 Q CA 1.272 56.985 55.803 -0.150 0.000 0.850 89 Q CB -0.611 28.067 28.738 -0.100 0.000 0.901 89 Q HN 0.316 nan 8.270 nan 0.000 0.422 90 I N -0.019 120.421 120.570 -0.217 0.000 2.202 90 I HA -0.247 3.924 4.170 0.001 0.000 0.242 90 I C 2.220 178.121 176.117 -0.360 0.000 1.091 90 I CA 0.873 62.041 61.300 -0.220 0.000 1.368 90 I CB -0.241 37.625 38.000 -0.222 0.000 1.058 90 I HN 0.023 nan 8.210 nan 0.000 0.410 91 V N 0.911 120.452 119.914 -0.622 0.000 2.283 91 V HA -0.219 3.902 4.120 0.001 0.000 0.243 91 V C 2.102 177.942 176.094 -0.424 0.000 1.039 91 V CA 1.833 63.649 62.300 -0.806 0.000 1.016 91 V CB -0.850 30.294 31.823 -1.131 0.000 0.650 91 V HN 0.424 nan 8.190 nan 0.000 0.449 92 N N 0.995 119.488 118.700 -0.346 0.000 2.223 92 N HA -0.104 4.636 4.740 0.001 0.000 0.185 92 N C 1.874 177.293 175.510 -0.151 0.000 1.016 92 N CA 1.551 54.459 53.050 -0.236 0.000 0.863 92 N CB -0.505 37.854 38.487 -0.212 0.000 0.983 92 N HN 0.550 nan 8.380 nan 0.000 0.429 93 G N 0.484 109.203 108.800 -0.134 0.000 2.408 93 G HA2 -0.115 3.845 3.960 0.001 0.000 0.217 93 G HA3 -0.115 3.845 3.960 0.001 0.000 0.217 93 G C 1.580 176.473 174.900 -0.012 0.000 1.150 93 G CA 0.930 45.991 45.100 -0.065 0.000 0.776 93 G HN 0.424 nan 8.290 nan 0.000 0.542 94 A N 0.041 122.866 122.820 0.008 0.000 2.016 94 A HA 0.346 4.666 4.320 0.001 0.000 0.217 94 A C 2.212 179.885 177.584 0.149 0.000 1.162 94 A CA 0.563 52.674 52.037 0.124 0.000 0.662 94 A CB -0.132 19.041 19.000 0.287 0.000 0.812 94 A HN 0.335 nan 8.150 nan 0.000 0.450 95 L N -1.407 119.859 121.223 0.071 0.000 2.529 95 L HA 0.216 4.556 4.340 0.001 0.000 0.223 95 L C 1.895 178.794 176.870 0.049 0.000 1.113 95 L CA 0.276 55.164 54.840 0.080 0.000 0.861 95 L CB -0.689 41.326 42.059 -0.073 0.000 1.012 95 L HN 0.562 nan 8.230 nan 0.000 0.461 96 G N 1.265 110.071 108.800 0.009 0.000 2.672 96 G HA2 -0.496 3.465 3.960 0.001 0.000 0.324 96 G HA3 -0.496 3.465 3.960 0.001 0.000 0.324 96 G C 0.922 175.808 174.900 -0.024 0.000 1.286 96 G CA 1.062 46.165 45.100 0.005 0.000 1.004 96 G HN 0.288 nan 8.290 nan 0.000 0.548 97 R N -0.158 120.358 120.500 0.026 0.000 2.113 97 R HA -0.056 4.284 4.340 0.001 0.000 0.244 97 R C 2.705 179.000 176.300 -0.008 0.000 1.142 97 R CA 2.612 58.728 56.100 0.027 0.000 0.953 97 R CB -1.037 29.313 30.300 0.085 0.000 0.860 97 R HN 0.778 nan 8.270 nan 0.000 0.438 98 L N -0.465 120.768 121.223 0.018 0.000 2.137 98 L HA -0.065 4.275 4.340 0.001 0.000 0.213 98 L C 1.771 178.378 176.870 -0.438 0.000 1.085 98 L CA 2.465 57.249 54.840 -0.093 0.000 0.760 98 L CB -0.926 41.058 42.059 -0.126 0.000 0.893 98 L HN 0.371 nan 8.230 nan 0.000 0.434 99 G N -2.723 105.759 108.800 -0.529 0.000 3.020 99 G HA2 0.201 4.161 3.960 0.001 0.000 0.217 99 G HA3 0.201 4.161 3.960 0.001 0.000 0.217 99 G C 1.482 176.140 174.900 -0.404 0.000 1.144 99 G CA 0.381 44.956 45.100 -0.875 0.000 0.760 99 G HN 0.541 nan 8.290 nan 0.000 0.548 100 A N 1.263 123.950 122.820 -0.222 0.000 1.978 100 A HA 0.217 4.537 4.320 0.001 0.000 0.220 100 A C 2.650 180.183 177.584 -0.085 0.000 1.170 100 A CA 2.113 54.078 52.037 -0.119 0.000 0.636 100 A CB -0.447 18.514 19.000 -0.065 0.000 0.810 100 A HN 0.678 nan 8.150 nan 0.000 0.448 101 A N -0.691 122.084 122.820 -0.075 0.000 2.066 101 A HA 0.047 4.367 4.320 0.001 0.000 0.218 101 A C 1.361 178.931 177.584 -0.023 0.000 1.157 101 A CA 0.924 52.947 52.037 -0.022 0.000 0.670 101 A CB -0.060 18.951 19.000 0.018 0.000 0.804 101 A HN 0.515 nan 8.150 nan 0.000 0.453 102 R N -0.869 119.600 120.500 -0.052 0.000 2.684 102 R HA 0.170 4.510 4.340 0.001 0.000 0.252 102 R C -2.460 173.784 176.300 -0.094 0.000 1.628 102 R CA -1.094 54.961 56.100 -0.075 0.000 1.622 102 R CB 0.582 30.802 30.300 -0.132 0.000 1.418 102 R HN 0.189 nan 8.270 nan 0.000 0.697 103 P HA -0.143 nan 4.420 nan 0.000 0.226 103 P C 0.963 178.147 177.300 -0.194 0.000 1.146 103 P CA 1.225 64.242 63.100 -0.138 0.000 0.773 103 P CB 0.330 31.961 31.700 -0.115 0.000 0.772 104 G N -0.151 108.523 108.800 -0.210 0.000 2.985 104 G HA2 0.015 3.976 3.960 0.001 0.000 0.209 104 G HA3 0.015 3.976 3.960 0.001 0.000 0.209 104 G C 0.600 175.194 174.900 -0.510 0.000 1.165 104 G CA -0.223 44.703 45.100 -0.291 0.000 0.776 104 G HN 0.200 nan 8.290 nan 0.000 0.541 105 L N 1.418 122.311 121.223 -0.550 0.000 2.559 105 L HA 0.236 4.576 4.340 0.001 0.000 0.282 105 L C -0.322 176.121 176.870 -0.712 0.000 1.232 105 L CA 0.794 55.118 54.840 -0.861 0.000 0.885 105 L CB 0.345 41.817 42.059 -0.979 0.000 1.131 105 L HN 0.083 nan 8.230 nan 0.000 0.498 106 R N 3.770 123.861 120.500 -0.681 0.000 2.888 106 R HA 0.488 4.828 4.340 0.001 0.000 0.264 106 R C -1.199 174.958 176.300 -0.239 0.000 1.045 106 R CA -1.130 54.720 56.100 -0.417 0.000 0.962 106 R CB 1.262 31.179 30.300 -0.639 0.000 1.210 106 R HN 0.531 nan 8.270 nan 0.000 0.479 107 L N 3.285 124.395 121.223 -0.189 0.000 2.260 107 L HA 0.440 4.780 4.340 0.001 0.000 0.289 107 L C -2.290 174.409 176.870 -0.286 0.000 1.057 107 L CA -1.648 53.007 54.840 -0.308 0.000 0.811 107 L CB 1.017 42.803 42.059 -0.456 0.000 1.184 107 L HN 0.305 nan 8.230 nan 0.000 0.429 108 P HA 0.265 nan 4.420 nan 0.000 0.275 108 P C 0.016 177.126 177.300 -0.316 0.000 1.276 108 P CA -0.102 62.758 63.100 -0.399 0.000 0.782 108 P CB 1.017 32.278 31.700 -0.731 0.000 0.851 109 G N 2.440 111.063 108.800 -0.295 0.000 3.137 109 G HA2 0.464 4.425 3.960 0.001 0.000 0.163 109 G HA3 0.464 4.425 3.960 0.001 0.000 0.163 109 G C -0.275 174.468 174.900 -0.262 0.000 1.602 109 G CA -0.029 44.908 45.100 -0.271 0.000 1.067 109 G HN 0.650 nan 8.290 nan 0.000 0.568 110 C N -3.881 115.275 119.300 -0.240 0.000 3.336 110 C HA 0.716 5.177 4.460 0.001 0.000 0.339 110 C C 0.845 175.732 174.990 -0.172 0.000 1.468 110 C CA -0.253 58.640 59.018 -0.209 0.000 1.287 110 C CB 1.206 28.826 27.740 -0.201 0.000 1.682 110 C HN 0.599 nan 8.230 nan 0.000 0.451 111 V N 0.646 120.482 119.914 -0.130 0.000 3.621 111 V HA 0.301 4.421 4.120 0.001 0.000 0.263 111 V C -0.162 175.913 176.094 -0.033 0.000 1.272 111 V CA 1.834 64.089 62.300 -0.075 0.000 1.080 111 V CB -0.115 31.684 31.823 -0.039 0.000 0.816 111 V HN 1.005 nan 8.190 nan 0.000 0.451 112 D N -1.722 118.651 120.400 -0.045 0.000 2.688 112 D HA 0.440 5.080 4.640 0.001 0.000 0.210 112 D C 0.663 176.979 176.300 0.027 0.000 1.333 112 D CA 0.364 54.375 54.000 0.019 0.000 0.920 112 D CB 1.590 42.422 40.800 0.054 0.000 1.554 112 D HN 0.037 nan 8.370 nan 0.000 0.579 113 A N 3.274 126.156 122.820 0.103 0.000 1.986 113 A HA -0.125 4.196 4.320 0.001 0.000 0.220 113 A C 1.805 179.568 177.584 0.298 0.000 1.171 113 A CA 1.321 53.466 52.037 0.179 0.000 0.640 113 A CB -0.735 18.443 19.000 0.298 0.000 0.811 113 A HN 0.645 nan 8.150 nan 0.000 0.451 114 F N 0.777 120.808 119.950 0.136 0.000 2.113 114 F HA -0.115 4.412 4.527 0.000 0.000 0.297 114 F C 2.113 177.967 175.800 0.090 0.000 1.103 114 F CA 1.969 60.043 58.000 0.123 0.000 1.248 114 F CB -0.603 38.470 39.000 0.122 0.000 0.999 114 F HN 0.444 nan 8.300 nan 0.000 0.475 115 E N -0.292 119.745 120.200 -0.272 0.000 2.097 115 E HA -0.350 4.000 4.350 0.001 0.000 0.196 115 E C 2.226 178.545 176.600 -0.467 0.000 1.000 115 E CA 1.568 57.559 56.400 -0.683 0.000 0.804 115 E CB -0.302 28.838 29.700 -0.933 0.000 0.740 115 E HN 0.430 nan 8.360 nan 0.000 0.454 116 Q N 0.016 119.678 119.800 -0.230 0.000 2.124 116 Q HA -0.077 4.263 4.340 0.001 0.000 0.202 116 Q C 1.920 177.941 176.000 0.036 0.000 0.977 116 Q CA 1.885 57.623 55.803 -0.108 0.000 0.850 116 Q CB -0.753 27.906 28.738 -0.132 0.000 0.901 116 Q HN 0.380 nan 8.270 nan 0.000 0.429 117 G N -0.823 108.012 108.800 0.058 0.000 2.402 117 G HA2 -0.177 3.783 3.960 0.001 0.000 0.216 117 G HA3 -0.177 3.783 3.960 0.001 0.000 0.216 117 G C 1.441 176.270 174.900 -0.118 0.000 1.162 117 G CA 0.903 45.942 45.100 -0.103 0.000 0.777 117 G HN 0.306 nan 8.290 nan 0.000 0.539 118 V N 0.672 120.459 119.914 -0.211 0.000 2.358 118 V HA -0.145 3.976 4.120 0.001 0.000 0.246 118 V C 2.950 179.074 176.094 0.051 0.000 1.047 118 V CA 1.795 64.040 62.300 -0.091 0.000 1.035 118 V CB -0.424 31.369 31.823 -0.051 0.000 0.658 118 V HN 0.310 nan 8.190 nan 0.000 0.452 119 R N 0.102 120.631 120.500 0.048 0.000 2.073 119 R HA -0.145 4.195 4.340 0.001 0.000 0.234 119 R C 2.454 178.862 176.300 0.180 0.000 1.134 119 R CA 1.549 57.715 56.100 0.110 0.000 0.952 119 R CB -0.680 29.653 30.300 0.054 0.000 0.850 119 R HN 0.535 nan 8.270 nan 0.000 0.433 120 A N 1.422 124.363 122.820 0.201 0.000 1.877 120 A HA -0.160 4.160 4.320 0.001 0.000 0.216 120 A C 2.201 179.963 177.584 0.297 0.000 1.186 120 A CA 1.287 53.517 52.037 0.322 0.000 0.620 120 A CB -0.531 18.621 19.000 0.253 0.000 0.822 120 A HN 0.182 nan 8.150 nan 0.000 0.443 121 I N -0.253 120.425 120.570 0.180 0.000 2.163 121 I HA -0.269 3.902 4.170 0.001 0.000 0.243 121 I C 2.237 178.442 176.117 0.145 0.000 1.085 121 I CA 1.256 62.654 61.300 0.162 0.000 1.347 121 I CB -0.300 37.757 38.000 0.095 0.000 1.044 121 I HN 0.288 nan 8.210 nan 0.000 0.408 122 L N 0.236 121.531 121.223 0.120 0.000 2.275 122 L HA -0.097 4.244 4.340 0.001 0.000 0.215 122 L C 2.260 179.173 176.870 0.072 0.000 1.119 122 L CA 0.993 55.884 54.840 0.085 0.000 0.790 122 L CB -0.865 41.244 42.059 0.084 0.000 0.919 122 L HN 0.322 nan 8.230 nan 0.000 0.443 123 G N -0.820 108.057 108.800 0.128 0.000 3.026 123 G HA2 -0.022 3.939 3.960 0.001 0.000 0.208 123 G HA3 -0.022 3.939 3.960 0.001 0.000 0.208 123 G C 0.516 175.399 174.900 -0.028 0.000 1.169 123 G CA -0.325 44.826 45.100 0.084 0.000 0.788 123 G HN 0.330 nan 8.290 nan 0.000 0.533 124 Q N -0.293 119.505 119.800 -0.003 0.000 2.293 124 Q HA 0.419 4.759 4.340 0.001 0.000 0.263 124 Q C 0.745 176.612 176.000 -0.222 0.000 1.002 124 Q CA -0.387 55.323 55.803 -0.154 0.000 0.910 124 Q CB 1.359 30.096 28.738 -0.001 0.000 1.185 124 Q HN 0.119 nan 8.270 nan 0.000 0.401 125 L N 1.879 122.886 121.223 -0.361 0.000 3.570 125 L HA -0.308 4.033 4.340 0.001 0.000 0.382 125 L C 0.242 176.933 176.870 -0.300 0.000 0.698 125 L CA 2.046 56.701 54.840 -0.309 0.000 2.990 125 L CB -1.601 40.339 42.059 -0.198 0.000 0.731 125 L HN 0.559 nan 8.230 nan 0.000 0.725 126 V N -1.278 118.494 119.914 -0.235 0.000 3.596 126 V HA 0.711 4.832 4.120 0.001 0.000 0.288 126 V C 1.050 177.006 176.094 -0.230 0.000 1.021 126 V CA 0.045 62.223 62.300 -0.202 0.000 1.020 126 V CB 1.127 32.871 31.823 -0.131 0.000 1.243 126 V HN 0.820 nan 8.190 nan 0.000 0.433 127 S N -0.527 115.061 115.700 -0.186 0.000 2.652 127 S HA 0.357 4.827 4.470 0.001 0.000 0.270 127 S C 0.839 175.347 174.600 -0.153 0.000 1.243 127 S CA 0.014 58.105 58.200 -0.181 0.000 0.999 127 S CB 1.272 64.385 63.200 -0.145 0.000 0.973 127 S HN 0.843 nan 8.310 nan 0.000 0.544 128 V N 1.874 121.689 119.914 -0.166 0.000 2.287 128 V HA -0.184 3.936 4.120 0.001 0.000 0.248 128 V C 2.975 179.000 176.094 -0.115 0.000 1.053 128 V CA 2.531 64.737 62.300 -0.156 0.000 1.027 128 V CB -1.668 30.032 31.823 -0.205 0.000 0.646 128 V HN 1.029 nan 8.190 nan 0.000 0.447 129 A N -1.107 121.648 122.820 -0.108 0.000 1.969 129 A HA -0.235 4.085 4.320 0.001 0.000 0.218 129 A C 2.107 179.654 177.584 -0.062 0.000 1.169 129 A CA 2.203 54.192 52.037 -0.080 0.000 0.635 129 A CB -0.509 18.446 19.000 -0.074 0.000 0.810 129 A HN 0.471 nan 8.150 nan 0.000 0.445 130 M N 0.112 119.669 119.600 -0.071 0.000 2.175 130 M HA 0.048 4.529 4.480 0.001 0.000 0.264 130 M C 2.130 178.406 176.300 -0.041 0.000 1.063 130 M CA 1.502 56.767 55.300 -0.058 0.000 1.119 130 M CB -0.640 31.915 32.600 -0.075 0.000 1.377 130 M HN 0.366 nan 8.290 nan 0.000 0.415 131 A N -0.514 122.281 122.820 -0.043 0.000 1.969 131 A HA 0.091 4.411 4.320 0.001 0.000 0.218 131 A C 2.317 179.909 177.584 0.014 0.000 1.169 131 A CA 1.767 53.798 52.037 -0.010 0.000 0.635 131 A CB -1.256 17.742 19.000 -0.005 0.000 0.810 131 A HN 0.589 nan 8.150 nan 0.000 0.445 132 A N -0.600 122.220 122.820 -0.001 0.000 1.930 132 A HA -0.101 4.220 4.320 0.001 0.000 0.217 132 A C 2.142 179.738 177.584 0.020 0.000 1.175 132 A CA 1.766 53.814 52.037 0.017 0.000 0.627 132 A CB -0.327 18.669 19.000 -0.005 0.000 0.815 132 A HN 0.295 nan 8.150 nan 0.000 0.443 133 K N -0.506 119.894 120.400 0.001 0.000 2.026 133 K HA -0.096 4.224 4.320 0.001 0.000 0.208 133 K C 1.897 178.502 176.600 0.009 0.000 1.048 133 K CA 1.356 57.643 56.287 -0.001 0.000 0.929 133 K CB -0.677 31.815 32.500 -0.015 0.000 0.713 133 K HN 0.399 nan 8.250 nan 0.000 0.439 134 L N 1.157 122.387 121.223 0.011 0.000 2.027 134 L HA -0.132 4.209 4.340 0.001 0.000 0.206 134 L C 2.133 179.027 176.870 0.040 0.000 1.074 134 L CA 1.935 56.788 54.840 0.020 0.000 0.745 134 L CB -1.046 41.024 42.059 0.018 0.000 0.898 134 L HN 0.159 nan 8.230 nan 0.000 0.433 135 T N -0.229 114.362 114.554 0.062 0.000 2.720 135 T HA -0.208 4.142 4.350 0.001 0.000 0.268 135 T C 1.899 176.641 174.700 0.070 0.000 1.037 135 T CA 1.353 63.512 62.100 0.099 0.000 1.144 135 T CB -0.525 68.446 68.868 0.172 0.000 0.864 135 T HN 0.510 nan 8.240 nan 0.000 0.444 136 A N 1.446 124.301 122.820 0.058 0.000 1.908 136 A HA -0.138 4.182 4.320 0.001 0.000 0.218 136 A C 2.363 179.953 177.584 0.010 0.000 1.181 136 A CA 1.768 53.829 52.037 0.039 0.000 0.627 136 A CB -0.519 18.499 19.000 0.029 0.000 0.818 136 A HN 0.356 nan 8.150 nan 0.000 0.445 137 R N -0.986 119.519 120.500 0.007 0.000 2.092 137 R HA -0.039 4.302 4.340 0.001 0.000 0.231 137 R C 2.012 178.305 176.300 -0.010 0.000 1.119 137 R CA 1.367 57.462 56.100 -0.008 0.000 0.970 137 R CB -0.437 29.861 30.300 -0.003 0.000 0.864 137 R HN 0.358 nan 8.270 nan 0.000 0.440 138 V N 0.396 120.321 119.914 0.019 0.000 2.358 138 V HA -0.216 3.904 4.120 0.001 0.000 0.246 138 V C 2.235 178.340 176.094 0.019 0.000 1.047 138 V CA 1.923 64.266 62.300 0.071 0.000 1.035 138 V CB -0.551 31.307 31.823 0.058 0.000 0.658 138 V HN 0.454 nan 8.190 nan 0.000 0.452 139 A N -0.364 122.408 122.820 -0.080 0.000 1.858 139 A HA -0.300 4.020 4.320 0.001 0.000 0.216 139 A C 2.175 179.722 177.584 -0.062 0.000 1.190 139 A CA 2.131 54.087 52.037 -0.135 0.000 0.617 139 A CB -0.665 18.275 19.000 -0.101 0.000 0.827 139 A HN 0.529 nan 8.150 nan 0.000 0.443 140 Q N -0.576 119.194 119.800 -0.049 0.000 2.133 140 Q HA -0.203 4.138 4.340 0.001 0.000 0.208 140 Q C 1.779 177.715 176.000 -0.108 0.000 0.991 140 Q CA 2.190 57.959 55.803 -0.056 0.000 0.867 140 Q CB -0.495 28.213 28.738 -0.050 0.000 0.911 140 Q HN 0.560 nan 8.270 nan 0.000 0.417 141 L N -1.272 119.838 121.223 -0.187 0.000 2.209 141 L HA 0.034 4.374 4.340 0.001 0.000 0.207 141 L C 0.850 177.399 176.870 -0.535 0.000 1.094 141 L CA 1.567 56.166 54.840 -0.401 0.000 0.790 141 L CB -0.133 41.572 42.059 -0.591 0.000 0.932 141 L HN 0.297 nan 8.230 nan 0.000 0.447 142 Y N -0.949 119.318 120.300 -0.054 0.000 2.500 142 Y HA 0.517 5.067 4.550 0.000 0.000 0.246 142 Y C 1.256 177.129 175.900 -0.046 0.000 1.146 142 Y CA -0.361 57.711 58.100 -0.047 0.000 1.230 142 Y CB -0.057 38.371 38.460 -0.054 0.000 1.214 142 Y HN 0.072 nan 8.280 nan 0.000 0.526 143 G N 0.581 109.410 108.800 0.048 0.000 2.400 143 G HA2 0.404 4.364 3.960 0.001 0.000 0.301 143 G HA3 0.404 4.364 3.960 0.001 0.000 0.301 143 G C -0.533 174.401 174.900 0.056 0.000 1.154 143 G CA -0.515 44.611 45.100 0.043 0.000 0.852 143 G HN 0.140 nan 8.290 nan 0.000 0.511 144 E N 0.297 120.543 120.200 0.077 0.000 2.366 144 E HA 0.220 4.570 4.350 0.001 0.000 0.266 144 E C 0.224 176.876 176.600 0.086 0.000 1.051 144 E CA -0.163 56.282 56.400 0.074 0.000 0.884 144 E CB 1.504 31.252 29.700 0.079 0.000 1.006 144 E HN 0.332 nan 8.360 nan 0.000 0.417 145 R N 2.104 122.651 120.500 0.078 0.000 2.457 145 R HA 0.314 4.655 4.340 0.001 0.000 0.284 145 R C -0.622 175.748 176.300 0.116 0.000 1.024 145 R CA -0.602 55.556 56.100 0.096 0.000 1.025 145 R CB 0.637 30.979 30.300 0.070 0.000 1.063 145 R HN 0.433 nan 8.270 nan 0.000 0.493 146 L N 4.109 125.431 121.223 0.164 0.000 2.313 146 L HA 0.055 4.395 4.340 0.001 0.000 0.282 146 L C 0.930 177.896 176.870 0.160 0.000 1.092 146 L CA -0.327 54.629 54.840 0.194 0.000 0.831 146 L CB 1.164 43.402 42.059 0.298 0.000 1.159 146 L HN 0.711 nan 8.230 nan 0.000 0.442 147 D N 1.565 122.030 120.400 0.109 0.000 2.106 147 D HA -0.232 4.408 4.640 0.001 0.000 0.191 147 D C 1.304 177.608 176.300 0.007 0.000 0.997 147 D CA 1.691 55.723 54.000 0.053 0.000 0.834 147 D CB 0.191 41.013 40.800 0.036 0.000 0.956 147 D HN 0.651 nan 8.370 nan 0.000 0.448 148 D N -1.413 118.986 120.400 -0.001 0.000 2.350 148 D HA -0.090 4.550 4.640 0.001 0.000 0.216 148 D C -0.303 175.614 176.300 -0.639 0.000 0.968 148 D CA 0.434 54.278 54.000 -0.260 0.000 0.894 148 D CB 0.092 40.783 40.800 -0.181 0.000 0.909 148 D HN 0.082 nan 8.370 nan 0.000 0.520 149 F N -1.504 118.504 119.950 0.096 0.000 2.971 149 F HA 0.296 4.823 4.527 0.000 0.000 0.373 149 F C -1.945 173.936 175.800 0.135 0.000 1.288 149 F CA -1.589 56.495 58.000 0.140 0.000 1.204 149 F CB 1.874 41.009 39.000 0.225 0.000 1.852 149 F HN -0.223 nan 8.300 nan 0.000 0.624 150 P HA -0.225 nan 4.420 nan 0.000 0.220 150 P C 1.596 178.953 177.300 0.094 0.000 1.144 150 P CA 1.423 64.588 63.100 0.108 0.000 0.800 150 P CB 0.224 31.952 31.700 0.047 0.000 0.772 151 E N -1.117 119.140 120.200 0.094 0.000 2.150 151 E HA -0.173 4.177 4.350 0.001 0.000 0.193 151 E C 0.142 176.658 176.600 -0.140 0.000 0.985 151 E CA 1.095 57.464 56.400 -0.051 0.000 0.814 151 E CB -0.849 28.780 29.700 -0.118 0.000 0.752 151 E HN 0.274 nan 8.360 nan 0.000 0.466 152 Y N 0.274 120.644 120.300 0.117 0.000 2.376 152 Y HA 0.535 5.085 4.550 0.000 0.000 0.325 152 Y C 0.351 176.304 175.900 0.089 0.000 1.199 152 Y CA -0.855 57.298 58.100 0.088 0.000 1.206 152 Y CB 1.475 39.979 38.460 0.072 0.000 1.229 152 Y HN -0.057 nan 8.280 nan 0.000 0.480 153 I N 1.635 122.366 120.570 0.269 0.000 2.582 153 I HA 0.421 4.592 4.170 0.001 0.000 0.292 153 I C -1.135 175.098 176.117 0.192 0.000 1.066 153 I CA -0.590 60.818 61.300 0.180 0.000 1.053 153 I CB 0.930 38.997 38.000 0.111 0.000 1.241 153 I HN 0.605 nan 8.210 nan 0.000 0.421 154 C N 6.036 125.436 119.300 0.167 0.000 2.605 154 C HA 0.237 4.697 4.460 0.001 0.000 0.404 154 C C 0.297 175.412 174.990 0.209 0.000 1.284 154 C CA -0.320 58.811 59.018 0.187 0.000 2.199 154 C CB 0.035 27.873 27.740 0.164 0.000 2.647 154 C HN 0.604 nan 8.230 nan 0.000 0.604 155 F N 4.361 124.381 119.950 0.117 0.000 2.572 155 F HA 0.236 4.764 4.527 0.000 0.000 0.370 155 F C -1.712 174.180 175.800 0.154 0.000 1.103 155 F CA -1.328 56.745 58.000 0.122 0.000 1.286 155 F CB 0.253 39.317 39.000 0.107 0.000 1.105 155 F HN 0.462 nan 8.300 nan 0.000 0.583 156 P HA -0.010 nan 4.420 nan 0.000 0.260 156 P C -0.612 176.837 177.300 0.248 0.000 1.172 156 P CA 0.160 63.242 63.100 -0.031 0.000 0.760 156 P CB 0.197 31.805 31.700 -0.152 0.000 0.773 157 T N 1.851 116.537 114.554 0.219 0.000 2.813 157 T HA 0.188 4.538 4.350 0.001 0.000 0.297 157 T C -1.791 172.983 174.700 0.123 0.000 1.036 157 T CA -1.522 60.707 62.100 0.215 0.000 1.044 157 T CB 0.164 69.091 68.868 0.099 0.000 0.993 157 T HN 0.138 nan 8.240 nan 0.000 0.535 158 P HA -0.142 nan 4.420 nan 0.000 0.216 158 P C 1.993 179.143 177.300 -0.251 0.000 1.153 158 P CA 1.037 63.764 63.100 -0.621 0.000 0.848 158 P CB -0.026 31.192 31.700 -0.802 0.000 0.787 159 Q N -0.378 119.334 119.800 -0.146 0.000 2.170 159 Q HA -0.166 4.174 4.340 0.001 0.000 0.203 159 Q C 2.102 178.072 176.000 -0.051 0.000 0.976 159 Q CA 1.387 57.138 55.803 -0.087 0.000 0.858 159 Q CB -0.879 27.826 28.738 -0.055 0.000 0.907 159 Q HN 0.150 nan 8.270 nan 0.000 0.433 160 R N 1.391 121.878 120.500 -0.021 0.000 2.057 160 R HA 0.077 4.418 4.340 0.001 0.000 0.229 160 R C 2.415 178.661 176.300 -0.090 0.000 1.136 160 R CA 1.085 57.185 56.100 0.001 0.000 0.952 160 R CB -0.767 29.575 30.300 0.070 0.000 0.848 160 R HN 0.312 nan 8.270 nan 0.000 0.430 161 L N 0.243 121.394 121.223 -0.120 0.000 2.191 161 L HA -0.076 4.264 4.340 0.001 0.000 0.212 161 L C 2.309 179.090 176.870 -0.148 0.000 1.103 161 L CA 1.128 55.828 54.840 -0.234 0.000 0.769 161 L CB -0.498 41.543 42.059 -0.029 0.000 0.908 161 L HN 0.341 nan 8.230 nan 0.000 0.438 162 A N -0.034 122.731 122.820 -0.092 0.000 1.930 162 A HA 0.039 4.359 4.320 0.001 0.000 0.217 162 A C 1.672 179.215 177.584 -0.068 0.000 1.175 162 A CA 1.312 53.301 52.037 -0.079 0.000 0.627 162 A CB -0.350 18.596 19.000 -0.091 0.000 0.815 162 A HN 0.317 nan 8.150 nan 0.000 0.443 163 A N -0.352 122.430 122.820 -0.064 0.000 3.173 163 A HA 0.685 5.006 4.320 0.001 0.000 0.304 163 A C 0.189 177.757 177.584 -0.027 0.000 1.318 163 A CA 0.356 52.374 52.037 -0.032 0.000 1.069 163 A CB -0.907 18.087 19.000 -0.009 0.000 1.147 163 A HN 1.102 nan 8.150 nan 0.000 0.547 164 A N 0.470 123.251 122.820 -0.064 0.000 2.475 164 A HA 0.645 4.965 4.320 0.001 0.000 0.301 164 A C -1.002 176.584 177.584 0.004 0.000 1.059 164 A CA -0.582 51.424 52.037 -0.052 0.000 0.710 164 A CB 0.986 19.753 19.000 -0.388 0.000 1.288 164 A HN 0.460 nan 8.150 nan 0.000 0.408 165 D N 2.159 122.607 120.400 0.079 0.000 2.317 165 D HA 0.429 5.070 4.640 0.001 0.000 0.252 165 D C -1.640 174.694 176.300 0.057 0.000 1.174 165 D CA -1.430 52.606 54.000 0.061 0.000 0.866 165 D CB 1.216 42.058 40.800 0.070 0.000 1.127 165 D HN 0.123 nan 8.370 nan 0.000 0.467 166 P HA -0.213 nan 4.420 nan 0.000 0.216 166 P C 1.069 178.393 177.300 0.039 0.000 1.154 166 P CA 1.116 64.233 63.100 0.028 0.000 0.865 166 P CB 0.227 31.938 31.700 0.018 0.000 0.789 167 Q N -0.711 119.112 119.800 0.038 0.000 2.124 167 Q HA -0.089 4.252 4.340 0.001 0.000 0.202 167 Q C 2.135 178.163 176.000 0.048 0.000 0.977 167 Q CA 1.821 57.645 55.803 0.035 0.000 0.850 167 Q CB -1.256 27.497 28.738 0.026 0.000 0.901 167 Q HN 0.129 nan 8.270 nan 0.000 0.429 168 A N -0.079 122.785 122.820 0.072 0.000 1.877 168 A HA -0.171 4.149 4.320 0.001 0.000 0.216 168 A C 2.067 179.719 177.584 0.113 0.000 1.186 168 A CA 1.392 53.485 52.037 0.093 0.000 0.620 168 A CB -0.813 18.278 19.000 0.151 0.000 0.822 168 A HN 0.424 nan 8.150 nan 0.000 0.443 169 L N -0.659 120.651 121.223 0.144 0.000 2.093 169 L HA -0.194 4.147 4.340 0.001 0.000 0.208 169 L C 2.669 179.583 176.870 0.075 0.000 1.085 169 L CA 1.870 56.792 54.840 0.136 0.000 0.755 169 L CB -0.376 41.742 42.059 0.097 0.000 0.904 169 L HN 0.523 nan 8.230 nan 0.000 0.435 170 K N 0.583 121.014 120.400 0.053 0.000 2.063 170 K HA -0.217 4.104 4.320 0.001 0.000 0.208 170 K C 2.044 178.660 176.600 0.026 0.000 1.048 170 K CA 1.474 57.781 56.287 0.032 0.000 0.928 170 K CB -0.121 32.393 32.500 0.024 0.000 0.713 170 K HN 0.267 nan 8.250 nan 0.000 0.442 171 A N 1.277 124.114 122.820 0.028 0.000 2.076 171 A HA -0.102 4.218 4.320 0.001 0.000 0.220 171 A C 2.009 179.600 177.584 0.012 0.000 1.160 171 A CA 1.114 53.161 52.037 0.016 0.000 0.653 171 A CB -0.483 18.525 19.000 0.013 0.000 0.801 171 A HN 0.365 nan 8.150 nan 0.000 0.455 172 L N -1.835 119.402 121.223 0.024 0.000 2.376 172 L HA 0.075 4.416 4.340 0.001 0.000 0.219 172 L C 1.552 178.429 176.870 0.011 0.000 1.133 172 L CA 0.840 55.691 54.840 0.018 0.000 0.816 172 L CB -0.158 41.925 42.059 0.039 0.000 0.933 172 L HN 0.616 nan 8.230 nan 0.000 0.449 173 G N 0.314 109.120 108.800 0.011 0.000 2.192 173 G HA2 -0.078 3.883 3.960 0.001 0.000 0.152 173 G HA3 -0.078 3.883 3.960 0.001 0.000 0.152 173 G C -0.165 174.735 174.900 0.001 0.000 1.057 173 G CA -0.046 45.055 45.100 0.002 0.000 0.748 173 G HN 0.205 nan 8.290 nan 0.000 0.488 174 M N -1.829 117.776 119.600 0.008 0.000 2.575 174 M HA 0.816 5.297 4.480 0.001 0.000 0.284 174 M C -3.162 173.143 176.300 0.007 0.000 1.253 174 M CA -2.240 53.064 55.300 0.007 0.000 0.861 174 M CB 1.518 34.128 32.600 0.018 0.000 1.733 174 M HN -0.124 nan 8.290 nan 0.000 0.462 175 P HA 0.092 nan 4.420 nan 0.000 0.271 175 P C 0.391 177.697 177.300 0.009 0.000 1.244 175 P CA -0.523 62.579 63.100 0.002 0.000 0.793 175 P CB 0.543 32.242 31.700 -0.002 0.000 0.984 176 L N 1.399 122.627 121.223 0.007 0.000 2.027 176 L HA -0.150 4.190 4.340 0.001 0.000 0.206 176 L C 1.907 178.783 176.870 0.011 0.000 1.074 176 L CA 1.989 56.835 54.840 0.010 0.000 0.745 176 L CB -0.833 41.230 42.059 0.007 0.000 0.898 176 L HN 0.161 nan 8.230 nan 0.000 0.433 177 K N -0.307 120.098 120.400 0.007 0.000 2.074 177 K HA -0.247 4.073 4.320 0.001 0.000 0.209 177 K C 2.333 178.943 176.600 0.017 0.000 1.048 177 K CA 1.611 57.903 56.287 0.008 0.000 0.926 177 K CB -0.410 32.093 32.500 0.005 0.000 0.713 177 K HN 0.226 nan 8.250 nan 0.000 0.444 178 R N 0.716 121.228 120.500 0.020 0.000 2.070 178 R HA -0.059 4.281 4.340 0.001 0.000 0.233 178 R C 2.164 178.485 176.300 0.036 0.000 1.137 178 R CA 1.725 57.843 56.100 0.031 0.000 0.945 178 R CB -0.673 29.643 30.300 0.026 0.000 0.845 178 R HN 0.225 nan 8.270 nan 0.000 0.430 179 A N 0.102 122.940 122.820 0.030 0.000 1.972 179 A HA -0.172 4.148 4.320 0.001 0.000 0.219 179 A C 1.990 179.591 177.584 0.028 0.000 1.169 179 A CA 1.727 53.782 52.037 0.029 0.000 0.635 179 A CB -0.470 18.547 19.000 0.028 0.000 0.810 179 A HN 0.496 nan 8.150 nan 0.000 0.446 180 E N -0.428 119.788 120.200 0.026 0.000 2.106 180 E HA -0.056 4.294 4.350 0.001 0.000 0.192 180 E C 2.249 178.880 176.600 0.051 0.000 0.984 180 E CA 0.905 57.320 56.400 0.026 0.000 0.806 180 E CB -0.223 29.482 29.700 0.009 0.000 0.750 180 E HN 0.629 nan 8.360 nan 0.000 0.458 181 A N 0.732 123.586 122.820 0.056 0.000 1.898 181 A HA -0.154 4.167 4.320 0.001 0.000 0.216 181 A C 2.114 179.778 177.584 0.132 0.000 1.181 181 A CA 0.926 53.020 52.037 0.095 0.000 0.620 181 A CB -0.566 18.485 19.000 0.084 0.000 0.819 181 A HN 0.162 nan 8.150 nan 0.000 0.442 182 L N -0.602 120.676 121.223 0.091 0.000 2.012 182 L HA -0.212 4.128 4.340 0.001 0.000 0.210 182 L C 2.525 179.462 176.870 0.111 0.000 1.073 182 L CA 1.561 56.456 54.840 0.092 0.000 0.748 182 L CB -0.608 41.478 42.059 0.045 0.000 0.891 182 L HN 0.377 nan 8.230 nan 0.000 0.431 183 I N -1.030 119.579 120.570 0.065 0.000 2.286 183 I HA -0.326 3.844 4.170 0.001 0.000 0.248 183 I C 2.602 178.748 176.117 0.047 0.000 1.115 183 I CA 1.234 62.556 61.300 0.037 0.000 1.392 183 I CB -0.411 37.593 38.000 0.005 0.000 1.065 183 I HN 0.310 nan 8.210 nan 0.000 0.418 184 H N 1.082 120.139 119.070 -0.022 0.000 2.290 184 H HA -0.238 4.319 4.556 0.001 0.000 0.298 184 H C 2.002 177.290 175.328 -0.066 0.000 1.087 184 H CA 1.975 57.972 56.048 -0.085 0.000 1.291 184 H CB -0.244 29.444 29.762 -0.123 0.000 1.369 184 H HN 0.133 nan 8.280 nan 0.000 0.492 185 L N 0.567 121.830 121.223 0.067 0.000 2.013 185 L HA -0.169 4.171 4.340 0.001 0.000 0.212 185 L C 2.538 179.503 176.870 0.158 0.000 1.073 185 L CA 2.124 57.068 54.840 0.174 0.000 0.753 185 L CB -1.375 40.861 42.059 0.295 0.000 0.890 185 L HN 0.453 nan 8.230 nan 0.000 0.432 186 A N -0.687 122.241 122.820 0.180 0.000 1.917 186 A HA -0.304 4.016 4.320 0.001 0.000 0.219 186 A C 2.099 179.568 177.584 -0.192 0.000 1.182 186 A CA 2.371 54.379 52.037 -0.048 0.000 0.633 186 A CB -1.046 17.955 19.000 0.000 0.000 0.819 186 A HN 0.693 nan 8.150 nan 0.000 0.448 187 N N -0.097 118.498 118.700 -0.176 0.000 2.142 187 N HA 0.014 4.755 4.740 0.001 0.000 0.186 187 N C 1.927 177.313 175.510 -0.207 0.000 1.023 187 N CA 1.187 54.115 53.050 -0.202 0.000 0.852 187 N CB -0.293 38.060 38.487 -0.223 0.000 0.998 187 N HN 0.487 nan 8.380 nan 0.000 0.424 188 A N 1.059 123.726 122.820 -0.255 0.000 1.908 188 A HA -0.062 4.258 4.320 0.001 0.000 0.218 188 A C 2.294 179.862 177.584 -0.026 0.000 1.181 188 A CA 1.790 53.752 52.037 -0.126 0.000 0.627 188 A CB -1.011 17.991 19.000 0.003 0.000 0.818 188 A HN 0.342 nan 8.150 nan 0.000 0.445 189 A N -0.433 122.354 122.820 -0.054 0.000 1.933 189 A HA -0.022 4.298 4.320 0.001 0.000 0.218 189 A C 2.171 179.678 177.584 -0.129 0.000 1.175 189 A CA 1.484 53.463 52.037 -0.097 0.000 0.628 189 A CB -0.517 18.273 19.000 -0.349 0.000 0.814 189 A HN 0.487 nan 8.150 nan 0.000 0.444 190 L N -0.893 120.236 121.223 -0.158 0.000 2.044 190 L HA -0.148 4.192 4.340 0.001 0.000 0.205 190 L C 2.437 179.265 176.870 -0.070 0.000 1.075 190 L CA 1.490 56.257 54.840 -0.121 0.000 0.747 190 L CB -0.630 41.354 42.059 -0.125 0.000 0.903 190 L HN 0.447 nan 8.230 nan 0.000 0.435 191 E N 0.045 120.206 120.200 -0.064 0.000 2.338 191 E HA -0.070 4.281 4.350 0.001 0.000 0.197 191 E C 1.172 177.767 176.600 -0.008 0.000 1.007 191 E CA 0.565 56.943 56.400 -0.037 0.000 0.849 191 E CB -0.036 29.637 29.700 -0.044 0.000 0.774 191 E HN 0.604 nan 8.360 nan 0.000 0.506 192 G N 0.998 109.799 108.800 0.003 0.000 2.142 192 G HA2 -0.255 3.705 3.960 0.001 0.000 0.225 192 G HA3 -0.255 3.705 3.960 0.001 0.000 0.225 192 G C 0.763 175.701 174.900 0.063 0.000 1.015 192 G CA 0.544 45.663 45.100 0.032 0.000 0.716 192 G HN 0.267 nan 8.290 nan 0.000 0.508 193 T N -0.593 114.010 114.554 0.082 0.000 3.044 193 T HA 0.265 4.615 4.350 0.001 0.000 0.250 193 T C 0.842 175.678 174.700 0.226 0.000 1.081 193 T CA 0.675 62.860 62.100 0.142 0.000 1.040 193 T CB 0.168 69.117 68.868 0.134 0.000 0.962 193 T HN 0.414 nan 8.240 nan 0.000 0.506 194 L N 3.586 124.940 121.223 0.219 0.000 2.272 194 L HA 0.431 4.771 4.340 0.001 0.000 0.284 194 L C -2.631 174.416 176.870 0.296 0.000 1.045 194 L CA -2.425 52.568 54.840 0.255 0.000 0.842 194 L CB 0.581 42.787 42.059 0.246 0.000 1.224 194 L HN -0.204 nan 8.230 nan 0.000 0.430 195 P HA -0.005 nan 4.420 nan 0.000 0.260 195 P C 0.278 177.870 177.300 0.487 0.000 1.172 195 P CA 0.360 63.651 63.100 0.318 0.000 0.760 195 P CB 0.421 32.256 31.700 0.225 0.000 0.773 196 M N 0.688 120.452 119.600 0.273 0.000 2.516 196 M HA 0.067 4.547 4.480 0.001 0.000 0.259 196 M C 1.011 177.433 176.300 0.203 0.000 1.146 196 M CA 0.820 56.288 55.300 0.280 0.000 1.122 196 M CB -0.828 31.879 32.600 0.178 0.000 1.341 196 M HN 0.333 nan 8.290 nan 0.000 0.478 197 T N -1.501 113.082 114.554 0.049 0.000 2.932 197 T HA 0.605 4.955 4.350 0.001 0.000 0.289 197 T C -0.031 174.467 174.700 -0.337 0.000 1.039 197 T CA -0.830 61.236 62.100 -0.058 0.000 1.024 197 T CB 2.173 71.002 68.868 -0.065 0.000 1.090 197 T HN 0.169 nan 8.240 nan 0.000 0.496 198 I N 3.763 124.124 120.570 -0.347 0.000 2.683 198 I HA 0.236 4.406 4.170 0.001 0.000 0.286 198 I C -1.770 173.997 176.117 -0.584 0.000 1.175 198 I CA -1.740 59.187 61.300 -0.620 0.000 1.429 198 I CB 0.891 38.740 38.000 -0.251 0.000 1.371 198 I HN 0.602 nan 8.210 nan 0.000 0.569 199 P HA 0.190 nan 4.420 nan 0.000 0.278 199 P C 0.379 177.492 177.300 -0.310 0.000 1.258 199 P CA -0.434 62.366 63.100 -0.499 0.000 0.811 199 P CB 1.075 32.430 31.700 -0.575 0.000 1.063 200 G N 0.432 109.112 108.800 -0.201 0.000 2.422 200 G HA2 -0.165 3.795 3.960 0.001 0.000 0.218 200 G HA3 -0.165 3.795 3.960 0.001 0.000 0.218 200 G C 0.442 175.271 174.900 -0.117 0.000 1.146 200 G CA 0.664 45.684 45.100 -0.134 0.000 0.769 200 G HN 0.582 nan 8.290 nan 0.000 0.547 201 D N 0.283 120.612 120.400 -0.120 0.000 2.479 201 D HA 0.337 4.977 4.640 0.001 0.000 0.247 201 D C 1.441 177.694 176.300 -0.078 0.000 1.119 201 D CA -0.475 53.478 54.000 -0.079 0.000 0.922 201 D CB 1.289 42.058 40.800 -0.051 0.000 1.014 201 D HN -0.056 nan 8.370 nan 0.000 0.510 202 V N 3.156 123.030 119.914 -0.067 0.000 2.392 202 V HA -0.202 3.918 4.120 0.001 0.000 0.249 202 V C 2.348 178.502 176.094 0.100 0.000 1.059 202 V CA 1.788 64.096 62.300 0.013 0.000 1.051 202 V CB -0.243 31.614 31.823 0.057 0.000 0.658 202 V HN 0.574 nan 8.190 nan 0.000 0.455 203 E N -0.770 119.461 120.200 0.051 0.000 2.077 203 E HA -0.262 4.088 4.350 0.001 0.000 0.193 203 E C 2.361 178.998 176.600 0.061 0.000 0.989 203 E CA 1.151 57.585 56.400 0.057 0.000 0.800 203 E CB -0.079 29.638 29.700 0.029 0.000 0.746 203 E HN 0.470 nan 8.360 nan 0.000 0.452 204 Q N 0.305 120.129 119.800 0.039 0.000 2.046 204 Q HA -0.110 4.230 4.340 0.001 0.000 0.200 204 Q C 2.039 178.077 176.000 0.064 0.000 0.975 204 Q CA 1.622 57.448 55.803 0.038 0.000 0.836 204 Q CB -0.346 28.401 28.738 0.015 0.000 0.896 204 Q HN 0.330 nan 8.270 nan 0.000 0.428 205 A N 0.343 123.208 122.820 0.074 0.000 2.024 205 A HA -0.160 4.161 4.320 0.001 0.000 0.220 205 A C 2.168 179.900 177.584 0.248 0.000 1.164 205 A CA 1.556 53.677 52.037 0.141 0.000 0.643 205 A CB -0.480 18.553 19.000 0.054 0.000 0.806 205 A HN 0.427 nan 8.150 nan 0.000 0.451 206 M N -1.479 118.262 119.600 0.235 0.000 2.254 206 M HA -0.083 4.397 4.480 0.001 0.000 0.265 206 M C 2.224 178.563 176.300 0.065 0.000 1.066 206 M CA 1.600 56.993 55.300 0.154 0.000 1.123 206 M CB -0.193 32.485 32.600 0.129 0.000 1.388 206 M HN 0.416 nan 8.290 nan 0.000 0.425 207 K N -0.139 120.302 120.400 0.068 0.000 2.057 207 K HA -0.116 4.205 4.320 0.001 0.000 0.207 207 K C 1.764 178.394 176.600 0.049 0.000 1.049 207 K CA 1.655 57.973 56.287 0.051 0.000 0.931 207 K CB 0.024 32.554 32.500 0.050 0.000 0.714 207 K HN 0.201 nan 8.250 nan 0.000 0.440 208 T N 1.602 116.190 114.554 0.056 0.000 2.746 208 T HA -0.126 4.225 4.350 0.001 0.000 0.267 208 T C 1.658 176.359 174.700 0.001 0.000 1.039 208 T CA 1.032 63.172 62.100 0.066 0.000 1.142 208 T CB -0.139 68.778 68.868 0.081 0.000 0.866 208 T HN 0.171 nan 8.240 nan 0.000 0.444 209 L N 0.849 121.999 121.223 -0.121 0.000 2.127 209 L HA -0.157 4.183 4.340 0.001 0.000 0.211 209 L C 2.638 179.360 176.870 -0.246 0.000 1.089 209 L CA 1.427 56.008 54.840 -0.432 0.000 0.757 209 L CB -0.383 41.480 42.059 -0.327 0.000 0.899 209 L HN 0.395 nan 8.230 nan 0.000 0.434 210 Q N -1.302 118.467 119.800 -0.053 0.000 2.436 210 Q HA -0.133 4.207 4.340 0.001 0.000 0.209 210 Q C 1.934 177.990 176.000 0.093 0.000 0.965 210 Q CA 1.579 57.396 55.803 0.024 0.000 0.910 210 Q CB 0.051 28.810 28.738 0.034 0.000 0.980 210 Q HN 0.645 nan 8.270 nan 0.000 0.491 211 T N -2.047 112.596 114.554 0.148 0.000 2.942 211 T HA -0.029 4.321 4.350 0.001 0.000 0.265 211 T C 0.560 175.405 174.700 0.241 0.000 1.062 211 T CA -0.115 62.091 62.100 0.177 0.000 1.139 211 T CB -0.177 68.805 68.868 0.190 0.000 0.883 211 T HN -0.080 nan 8.240 nan 0.000 0.468 212 F N 4.197 124.161 119.950 0.022 0.000 2.642 212 F HA 0.244 4.772 4.527 0.001 0.000 0.371 212 F C -1.745 173.992 175.800 -0.106 0.000 1.120 212 F CA -2.403 55.592 58.000 -0.008 0.000 1.331 212 F CB -0.033 39.028 39.000 0.101 0.000 1.044 212 F HN 0.110 nan 8.300 nan 0.000 0.594 213 P HA 0.238 nan 4.420 nan 0.000 0.280 213 P C 0.480 177.785 177.300 0.008 0.000 1.244 213 P CA 0.337 63.378 63.100 -0.098 0.000 0.784 213 P CB 1.369 32.931 31.700 -0.229 0.000 0.913 214 G N 2.780 111.601 108.800 0.034 0.000 2.176 214 G HA2 -0.213 3.747 3.960 0.001 0.000 0.253 214 G HA3 -0.213 3.747 3.960 0.001 0.000 0.253 214 G C 0.023 174.978 174.900 0.091 0.000 0.979 214 G CA -0.210 44.925 45.100 0.060 0.000 0.641 214 G HN 0.534 nan 8.290 nan 0.000 0.530 215 I N 1.992 122.623 120.570 0.102 0.000 2.405 215 I HA 0.537 4.708 4.170 0.001 0.000 0.280 215 I C 1.128 177.294 176.117 0.082 0.000 1.027 215 I CA -0.286 61.068 61.300 0.090 0.000 1.161 215 I CB 1.055 39.090 38.000 0.058 0.000 1.300 215 I HN 0.154 nan 8.210 nan 0.000 0.463 216 G N 4.169 113.034 108.800 0.110 0.000 2.531 216 G HA2 0.253 4.213 3.960 0.001 0.000 0.281 216 G HA3 0.253 4.213 3.960 0.001 0.000 0.281 216 G C 0.712 175.678 174.900 0.109 0.000 1.382 216 G CA -0.450 44.716 45.100 0.110 0.000 1.045 216 G HN 0.622 nan 8.290 nan 0.000 0.533 217 R N -1.609 118.962 120.500 0.119 0.000 2.096 217 R HA -0.100 4.241 4.340 0.001 0.000 0.235 217 R C 2.119 178.491 176.300 0.121 0.000 1.127 217 R CA 1.573 57.734 56.100 0.103 0.000 0.968 217 R CB -0.294 30.069 30.300 0.104 0.000 0.861 217 R HN 0.655 nan 8.270 nan 0.000 0.440 218 W N 0.909 122.238 121.300 0.050 0.000 2.354 218 W HA -0.132 4.528 4.660 0.000 0.000 0.315 218 W C 1.872 178.447 176.519 0.094 0.000 1.206 218 W CA 2.108 59.492 57.345 0.064 0.000 1.290 218 W CB -0.624 28.866 29.460 0.049 0.000 1.152 218 W HN -0.061 nan 8.180 nan 0.000 0.489 219 T N 0.745 115.354 114.554 0.092 0.000 2.720 219 T HA -0.212 4.138 4.350 0.001 0.000 0.268 219 T C 1.901 176.511 174.700 -0.152 0.000 1.037 219 T CA 2.041 64.089 62.100 -0.087 0.000 1.144 219 T CB -0.941 68.008 68.868 0.135 0.000 0.864 219 T HN 0.268 nan 8.240 nan 0.000 0.444 220 A N 1.701 124.463 122.820 -0.097 0.000 1.969 220 A HA -0.077 4.243 4.320 0.001 0.000 0.218 220 A C 2.168 179.675 177.584 -0.127 0.000 1.169 220 A CA 1.443 53.417 52.037 -0.104 0.000 0.635 220 A CB -0.649 18.311 19.000 -0.065 0.000 0.810 220 A HN 0.597 nan 8.150 nan 0.000 0.445 221 N N -1.851 116.754 118.700 -0.158 0.000 2.109 221 N HA -0.148 4.592 4.740 0.001 0.000 0.188 221 N C 1.803 177.161 175.510 -0.254 0.000 1.034 221 N CA 1.392 54.338 53.050 -0.173 0.000 0.846 221 N CB -0.317 38.084 38.487 -0.144 0.000 1.010 221 N HN 0.524 nan 8.380 nan 0.000 0.425 222 Y N 1.312 121.283 120.300 -0.548 0.000 2.165 222 Y HA -0.250 4.300 4.550 0.000 0.000 0.286 222 Y C 2.114 177.787 175.900 -0.378 0.000 1.155 222 Y CA 1.329 59.108 58.100 -0.534 0.000 1.164 222 Y CB -0.622 37.279 38.460 -0.932 0.000 0.978 222 Y HN 0.059 nan 8.280 nan 0.000 0.513 223 F N 0.322 119.966 119.950 -0.510 0.000 2.171 223 F HA -0.103 4.425 4.527 0.001 0.000 0.300 223 F C 2.269 177.630 175.800 -0.731 0.000 1.090 223 F CA 1.494 59.134 58.000 -0.599 0.000 1.293 223 F CB -0.814 37.862 39.000 -0.540 0.000 1.013 223 F HN 0.046 nan 8.300 nan 0.000 0.486 224 A N 0.562 122.926 122.820 -0.760 0.000 1.933 224 A HA -0.144 4.176 4.320 0.001 0.000 0.218 224 A C 2.289 179.602 177.584 -0.452 0.000 1.175 224 A CA 1.679 53.307 52.037 -0.683 0.000 0.628 224 A CB -1.200 17.692 19.000 -0.180 0.000 0.814 224 A HN 0.575 nan 8.150 nan 0.000 0.444 225 L N -1.159 119.804 121.223 -0.434 0.000 2.027 225 L HA -0.134 4.206 4.340 0.001 0.000 0.206 225 L C 2.662 179.266 176.870 -0.443 0.000 1.074 225 L CA 1.382 55.998 54.840 -0.373 0.000 0.745 225 L CB -0.178 41.679 42.059 -0.335 0.000 0.898 225 L HN 0.256 nan 8.230 nan 0.000 0.433 226 R N -0.679 119.453 120.500 -0.614 0.000 2.090 226 R HA 0.093 4.434 4.340 0.001 0.000 0.219 226 R C 2.109 178.084 176.300 -0.542 0.000 1.100 226 R CA 1.059 56.824 56.100 -0.557 0.000 0.991 226 R CB -0.826 29.068 30.300 -0.678 0.000 0.893 226 R HN 0.476 nan 8.270 nan 0.000 0.443 227 G N -0.469 107.828 108.800 -0.838 0.000 2.464 227 G HA2 -0.162 3.799 3.960 0.001 0.000 0.217 227 G HA3 -0.162 3.799 3.960 0.001 0.000 0.217 227 G C 0.670 175.227 174.900 -0.573 0.000 1.138 227 G CA 0.126 44.667 45.100 -0.931 0.000 0.793 227 G HN 0.264 nan 8.290 nan 0.000 0.539 228 W N -0.753 120.196 121.300 -0.586 0.000 2.975 228 W HA 0.340 5.000 4.660 0.000 0.000 0.316 228 W C 0.772 177.130 176.519 -0.269 0.000 1.131 228 W CA -0.542 56.587 57.345 -0.358 0.000 1.624 228 W CB -0.066 29.208 29.460 -0.311 0.000 1.038 228 W HN 0.237 nan 8.180 nan 0.000 0.571 229 Q N -0.602 119.129 119.800 -0.114 0.000 2.475 229 Q HA -0.159 4.181 4.340 0.001 0.000 0.280 229 Q C 0.272 176.222 176.000 -0.084 0.000 1.234 229 Q CA 0.962 56.680 55.803 -0.141 0.000 0.873 229 Q CB -2.120 26.552 28.738 -0.109 0.000 1.256 229 Q HN 0.142 nan 8.270 nan 0.000 0.475 230 A N 0.558 123.350 122.820 -0.047 0.000 2.524 230 A HA 0.222 4.543 4.320 0.001 0.000 0.250 230 A C 0.962 178.505 177.584 -0.068 0.000 1.078 230 A CA -0.005 52.028 52.037 -0.007 0.000 0.761 230 A CB 0.424 19.457 19.000 0.055 0.000 1.012 230 A HN 0.167 nan 8.150 nan 0.000 0.500 231 K N 1.279 121.671 120.400 -0.012 0.000 2.444 231 K HA 0.028 4.348 4.320 0.001 0.000 0.193 231 K C -0.206 176.433 176.600 0.064 0.000 1.024 231 K CA 0.572 56.871 56.287 0.020 0.000 1.077 231 K CB 0.249 32.941 32.500 0.319 0.000 0.833 231 K HN 0.736 nan 8.250 nan 0.000 0.517 232 D N 0.920 121.324 120.400 0.007 0.000 2.963 232 D HA 0.057 4.697 4.640 0.001 0.000 0.361 232 D C -1.216 175.104 176.300 0.032 0.000 1.317 232 D CA -0.395 53.612 54.000 0.011 0.000 0.832 232 D CB 0.281 41.033 40.800 -0.080 0.000 1.135 232 D HN -0.122 nan 8.370 nan 0.000 0.476 233 V N -1.124 118.810 119.914 0.033 0.000 2.638 233 V HA 0.692 4.813 4.120 0.001 0.000 0.306 233 V C -0.904 175.242 176.094 0.087 0.000 1.052 233 V CA -0.932 61.396 62.300 0.047 0.000 0.885 233 V CB 1.358 33.172 31.823 -0.015 0.000 0.999 233 V HN -0.006 nan 8.190 nan 0.000 0.424 234 F N 4.616 124.544 119.950 -0.035 0.000 2.450 234 F HA 0.828 5.355 4.527 0.000 0.000 0.328 234 F C -0.288 175.481 175.800 -0.053 0.000 1.068 234 F CA -1.278 56.693 58.000 -0.047 0.000 1.007 234 F CB 2.099 41.113 39.000 0.022 0.000 1.251 234 F HN 0.473 nan 8.300 nan 0.000 0.492 235 L N 6.136 127.049 121.223 -0.517 0.000 2.506 235 L HA 0.359 4.700 4.340 0.001 0.000 0.247 235 L C -1.766 175.061 176.870 -0.073 0.000 1.141 235 L CA -1.763 52.953 54.840 -0.206 0.000 0.973 235 L CB 0.661 42.613 42.059 -0.179 0.000 1.319 235 L HN 0.346 nan 8.230 nan 0.000 0.455 236 P HA -0.055 nan 4.420 nan 0.000 0.237 236 P C 0.120 177.499 177.300 0.131 0.000 1.178 236 P CA 0.891 64.081 63.100 0.149 0.000 0.766 236 P CB 0.632 32.426 31.700 0.156 0.000 0.876 237 D N -0.465 120.053 120.400 0.198 0.000 2.398 237 D HA 0.026 4.667 4.640 0.001 0.000 0.210 237 D C 0.367 176.810 176.300 0.238 0.000 1.094 237 D CA 0.043 54.172 54.000 0.216 0.000 0.839 237 D CB 0.087 41.045 40.800 0.263 0.000 0.963 237 D HN 0.234 nan 8.370 nan 0.000 0.506 238 D N -0.366 120.232 120.400 0.329 0.000 2.423 238 D HA -0.140 4.500 4.640 0.001 0.000 0.238 238 D C 1.169 177.599 176.300 0.217 0.000 1.142 238 D CA -0.091 54.115 54.000 0.342 0.000 0.884 238 D CB 0.924 42.051 40.800 0.544 0.000 1.199 238 D HN -0.136 nan 8.370 nan 0.000 0.438 239 Y N 3.213 123.508 120.300 -0.007 0.000 2.070 239 Y HA -0.149 4.401 4.550 0.001 0.000 0.279 239 Y C 1.779 177.714 175.900 0.059 0.000 1.134 239 Y CA 1.523 59.604 58.100 -0.033 0.000 1.113 239 Y CB -0.684 37.695 38.460 -0.135 0.000 0.981 239 Y HN 0.532 nan 8.280 nan 0.000 0.487 240 L N 0.134 121.394 121.223 0.062 0.000 2.079 240 L HA -0.211 4.130 4.340 0.001 0.000 0.210 240 L C 2.125 179.103 176.870 0.179 0.000 1.081 240 L CA 1.538 56.387 54.840 0.015 0.000 0.752 240 L CB -0.968 41.090 42.059 -0.001 0.000 0.896 240 L HN 0.327 nan 8.230 nan 0.000 0.433 241 I N -0.352 120.415 120.570 0.329 0.000 2.286 241 I HA -0.277 3.894 4.170 0.001 0.000 0.248 241 I C 2.371 178.694 176.117 0.344 0.000 1.115 241 I CA 1.268 62.779 61.300 0.351 0.000 1.392 241 I CB -1.115 37.013 38.000 0.213 0.000 1.065 241 I HN 0.362 nan 8.210 nan 0.000 0.418 242 K N 0.388 120.891 120.400 0.173 0.000 2.209 242 K HA -0.161 4.159 4.320 0.001 0.000 0.204 242 K C 1.944 178.616 176.600 0.119 0.000 1.048 242 K CA 0.959 57.324 56.287 0.131 0.000 0.940 242 K CB -0.024 32.497 32.500 0.035 0.000 0.729 242 K HN 0.520 nan 8.250 nan 0.000 0.451 243 Q N -0.263 119.564 119.800 0.045 0.000 2.354 243 Q HA 0.041 4.382 4.340 0.001 0.000 0.203 243 Q C 1.734 177.804 176.000 0.117 0.000 0.933 243 Q CA 0.341 56.152 55.803 0.014 0.000 0.901 243 Q CB 0.277 28.948 28.738 -0.111 0.000 1.007 243 Q HN 0.116 nan 8.270 nan 0.000 0.495 244 R N -0.074 120.569 120.500 0.238 0.000 2.240 244 R HA 0.055 4.395 4.340 0.001 0.000 0.203 244 R C 0.044 176.432 176.300 0.147 0.000 1.011 244 R CA 0.565 56.822 56.100 0.262 0.000 1.007 244 R CB 0.290 30.787 30.300 0.328 0.000 0.911 244 R HN 0.152 nan 8.270 nan 0.000 0.468 245 F N 1.157 121.232 119.950 0.208 0.000 2.471 245 F HA 0.351 4.879 4.527 0.001 0.000 0.318 245 F C -2.139 173.703 175.800 0.070 0.000 1.308 245 F CA -2.977 55.110 58.000 0.145 0.000 1.162 245 F CB 0.914 39.998 39.000 0.141 0.000 1.383 245 F HN -0.287 nan 8.300 nan 0.000 0.552 246 P HA 0.033 nan 4.420 nan 0.000 0.253 246 P C 0.621 177.972 177.300 0.086 0.000 1.159 246 P CA 0.969 64.118 63.100 0.083 0.000 0.779 246 P CB 0.231 31.948 31.700 0.029 0.000 0.745 247 G N 3.352 112.200 108.800 0.081 0.000 2.415 247 G HA2 -0.211 3.749 3.960 0.001 0.000 0.283 247 G HA3 -0.211 3.749 3.960 0.001 0.000 0.283 247 G C -0.382 174.573 174.900 0.092 0.000 1.014 247 G CA -0.402 44.741 45.100 0.071 0.000 1.323 247 G HN 0.485 nan 8.290 nan 0.000 0.502 248 M N 1.042 120.705 119.600 0.105 0.000 2.294 248 M HA 0.287 4.768 4.480 0.001 0.000 0.280 248 M C 0.406 176.751 176.300 0.075 0.000 1.085 248 M CA -0.533 54.831 55.300 0.107 0.000 0.969 248 M CB 2.334 35.036 32.600 0.170 0.000 1.770 248 M HN 0.600 nan 8.290 nan 0.000 0.485 249 T N -0.073 114.516 114.554 0.058 0.000 2.918 249 T HA 0.303 4.654 4.350 0.001 0.000 0.302 249 T C -2.172 172.549 174.700 0.035 0.000 1.045 249 T CA -1.296 60.831 62.100 0.046 0.000 1.114 249 T CB 0.680 69.573 68.868 0.041 0.000 0.965 249 T HN 0.339 nan 8.240 nan 0.000 0.540 250 P HA -0.245 nan 4.420 nan 0.000 0.219 250 P C 1.666 178.982 177.300 0.027 0.000 1.158 250 P CA 2.087 65.210 63.100 0.038 0.000 0.895 250 P CB -0.256 31.478 31.700 0.058 0.000 0.792 251 A N -1.024 121.814 122.820 0.029 0.000 1.972 251 A HA -0.254 4.067 4.320 0.001 0.000 0.219 251 A C 2.202 179.795 177.584 0.015 0.000 1.169 251 A CA 1.526 53.577 52.037 0.023 0.000 0.635 251 A CB -1.061 17.953 19.000 0.024 0.000 0.810 251 A HN 0.248 nan 8.150 nan 0.000 0.446 252 Q N -0.359 119.454 119.800 0.021 0.000 2.016 252 Q HA -0.093 4.247 4.340 0.001 0.000 0.200 252 Q C 2.075 178.085 176.000 0.018 0.000 0.978 252 Q CA 1.547 57.372 55.803 0.038 0.000 0.833 252 Q CB -0.359 28.416 28.738 0.062 0.000 0.895 252 Q HN 0.722 nan 8.270 nan 0.000 0.427 253 I N 0.699 121.227 120.570 -0.071 0.000 2.194 253 I HA -0.307 3.864 4.170 0.001 0.000 0.246 253 I C 2.579 178.585 176.117 -0.184 0.000 1.093 253 I CA 1.180 62.303 61.300 -0.294 0.000 1.355 253 I CB -0.313 37.425 38.000 -0.436 0.000 1.046 253 I HN 0.135 nan 8.210 nan 0.000 0.413 254 R N 1.370 121.832 120.500 -0.063 0.000 2.096 254 R HA -0.132 4.209 4.340 0.001 0.000 0.235 254 R C 2.358 178.619 176.300 -0.063 0.000 1.127 254 R CA 1.475 57.555 56.100 -0.033 0.000 0.968 254 R CB -0.566 29.748 30.300 0.023 0.000 0.861 254 R HN 0.190 nan 8.270 nan 0.000 0.440 255 R N -0.966 119.513 120.500 -0.036 0.000 2.075 255 R HA -0.173 4.167 4.340 0.001 0.000 0.232 255 R C 1.949 178.197 176.300 -0.087 0.000 1.126 255 R CA 1.730 57.800 56.100 -0.049 0.000 0.963 255 R CB -0.583 29.705 30.300 -0.021 0.000 0.858 255 R HN 0.336 nan 8.270 nan 0.000 0.435 256 Y N 0.829 121.026 120.300 -0.171 0.000 2.145 256 Y HA -0.172 4.378 4.550 0.000 0.000 0.286 256 Y C 2.069 177.692 175.900 -0.463 0.000 1.145 256 Y CA 1.655 59.627 58.100 -0.212 0.000 1.148 256 Y CB -0.529 37.926 38.460 -0.009 0.000 0.981 256 Y HN 0.158 nan 8.280 nan 0.000 0.507 257 A N 0.144 122.827 122.820 -0.228 0.000 2.234 257 A HA -0.180 4.140 4.320 0.001 0.000 0.216 257 A C 1.912 179.311 177.584 -0.309 0.000 1.167 257 A CA 1.587 53.348 52.037 -0.461 0.000 0.698 257 A CB -0.734 17.704 19.000 -0.936 0.000 0.779 257 A HN 0.696 nan 8.150 nan 0.000 0.475 258 E N -0.128 119.902 120.200 -0.283 0.000 2.347 258 E HA -0.186 4.165 4.350 0.001 0.000 0.196 258 E C 2.002 178.459 176.600 -0.239 0.000 1.008 258 E CA 0.913 57.196 56.400 -0.195 0.000 0.852 258 E CB -0.169 29.437 29.700 -0.158 0.000 0.783 258 E HN 0.859 nan 8.360 nan 0.000 0.505 259 R N 0.393 120.618 120.500 -0.458 0.000 2.237 259 R HA -0.079 4.261 4.340 0.001 0.000 0.219 259 R C 1.023 177.161 176.300 -0.271 0.000 1.080 259 R CA 0.698 56.526 56.100 -0.454 0.000 0.995 259 R CB -0.125 29.749 30.300 -0.709 0.000 0.875 259 R HN 0.201 nan 8.270 nan 0.000 0.462 260 W N 2.401 123.685 121.300 -0.026 0.000 3.278 260 W HA 0.276 4.936 4.660 0.000 0.000 0.308 260 W C 0.363 176.899 176.519 0.028 0.000 1.253 260 W CA -1.082 56.284 57.345 0.036 0.000 1.759 260 W CB -0.194 29.303 29.460 0.063 0.000 1.093 260 W HN 0.032 nan 8.180 nan 0.000 0.648 261 K N 3.269 123.739 120.400 0.116 0.000 2.436 261 K HA -0.036 4.285 4.320 0.001 0.000 0.275 261 K C -1.397 175.136 176.600 -0.112 0.000 0.999 261 K CA -0.426 55.849 56.287 -0.021 0.000 0.980 261 K CB 1.173 33.633 32.500 -0.066 0.000 0.919 261 K HN -0.181 nan 8.250 nan 0.000 0.484 262 P HA 0.115 nan 4.420 nan 0.000 0.248 262 P C -1.073 175.796 177.300 -0.718 0.000 1.708 262 P CA -0.176 62.577 63.100 -0.577 0.000 1.062 262 P CB -0.263 30.999 31.700 -0.730 0.000 1.562 263 W N -0.143 121.247 121.300 0.150 0.000 2.145 263 W HA 0.439 5.100 4.660 0.001 0.000 0.370 263 W C 1.637 178.276 176.519 0.200 0.000 0.850 263 W CA -0.645 56.825 57.345 0.209 0.000 2.615 263 W CB 0.231 29.822 29.460 0.220 0.000 1.376 263 W HN -0.136 nan 8.180 nan 0.000 0.654 264 R N 0.110 120.789 120.500 0.298 0.000 2.117 264 R HA -0.165 4.175 4.340 0.001 0.000 0.243 264 R C 2.076 178.520 176.300 0.240 0.000 1.143 264 R CA 1.917 58.210 56.100 0.321 0.000 0.968 264 R CB -0.285 30.188 30.300 0.288 0.000 0.863 264 R HN 0.093 nan 8.270 nan 0.000 0.444 265 S N -0.190 115.567 115.700 0.094 0.000 2.370 265 S HA -0.174 4.297 4.470 0.001 0.000 0.226 265 S C 1.580 176.054 174.600 -0.210 0.000 1.033 265 S CA 1.375 59.497 58.200 -0.131 0.000 1.011 265 S CB -0.294 62.744 63.200 -0.270 0.000 0.852 265 S HN 0.342 nan 8.310 nan 0.000 0.457 266 Y N 1.466 121.750 120.300 -0.027 0.000 2.263 266 Y HA 0.026 4.576 4.550 0.001 0.000 0.292 266 Y C 2.603 178.407 175.900 -0.159 0.000 1.130 266 Y CA 0.474 58.488 58.100 -0.142 0.000 1.179 266 Y CB -0.838 37.567 38.460 -0.092 0.000 0.998 266 Y HN 0.255 nan 8.280 nan 0.000 0.532 267 A N 0.017 122.852 122.820 0.025 0.000 1.902 267 A HA -0.194 4.127 4.320 0.001 0.000 0.217 267 A C 2.198 179.622 177.584 -0.267 0.000 1.181 267 A CA 1.669 53.518 52.037 -0.313 0.000 0.623 267 A CB -1.123 17.422 19.000 -0.760 0.000 0.818 267 A HN 0.437 nan 8.150 nan 0.000 0.443 268 L N -0.094 121.053 121.223 -0.126 0.000 2.013 268 L HA -0.178 4.162 4.340 0.001 0.000 0.212 268 L C 2.276 178.837 176.870 -0.515 0.000 1.073 268 L CA 1.994 56.555 54.840 -0.465 0.000 0.753 268 L CB -0.596 40.999 42.059 -0.773 0.000 0.890 268 L HN 0.401 nan 8.230 nan 0.000 0.432 269 L N -1.205 119.805 121.223 -0.355 0.000 2.079 269 L HA -0.262 4.078 4.340 0.001 0.000 0.210 269 L C 2.506 179.354 176.870 -0.037 0.000 1.081 269 L CA 1.635 56.400 54.840 -0.125 0.000 0.752 269 L CB -0.769 41.134 42.059 -0.260 0.000 0.896 269 L HN 0.416 nan 8.230 nan 0.000 0.433 270 H N -0.727 118.256 119.070 -0.144 0.000 2.389 270 H HA -0.099 4.457 4.556 0.001 0.000 0.299 270 H C 2.309 177.564 175.328 -0.121 0.000 1.081 270 H CA 1.393 57.348 56.048 -0.156 0.000 1.345 270 H CB 0.131 29.732 29.762 -0.269 0.000 1.393 270 H HN 0.240 nan 8.280 nan 0.000 0.520 271 I N -0.725 119.754 120.570 -0.152 0.000 2.233 271 I HA -0.275 3.895 4.170 0.001 0.000 0.243 271 I C 1.759 177.919 176.117 0.073 0.000 1.093 271 I CA 0.585 61.719 61.300 -0.277 0.000 1.380 271 I CB -0.207 37.502 38.000 -0.484 0.000 1.067 271 I HN 0.404 nan 8.210 nan 0.000 0.413 272 W N 0.773 122.068 121.300 -0.010 0.000 2.325 272 W HA -0.212 4.449 4.660 0.000 0.000 0.299 272 W C 1.746 178.158 176.519 -0.178 0.000 1.215 272 W CA 1.076 58.400 57.345 -0.034 0.000 1.244 272 W CB -0.916 28.602 29.460 0.097 0.000 1.140 272 W HN 0.206 nan 8.180 nan 0.000 0.523 273 Y N -0.948 119.546 120.300 0.323 0.000 2.683 273 Y HA 0.213 4.763 4.550 0.001 0.000 0.297 273 Y C 0.322 176.329 175.900 0.179 0.000 1.147 273 Y CA 0.266 58.525 58.100 0.264 0.000 1.274 273 Y CB -0.174 38.484 38.460 0.330 0.000 1.143 273 Y HN -0.403 nan 8.280 nan 0.000 0.527 274 T N 0.057 114.742 114.554 0.218 0.000 2.977 274 T HA 0.094 4.444 4.350 0.001 0.000 0.346 274 T C 0.981 175.798 174.700 0.196 0.000 1.140 274 T CA -0.375 61.851 62.100 0.210 0.000 1.040 274 T CB 0.994 70.000 68.868 0.231 0.000 1.046 274 T HN 0.153 nan 8.240 nan 0.000 0.494 275 E N 3.477 123.766 120.200 0.149 0.000 2.113 275 E HA -0.158 4.192 4.350 0.001 0.000 0.210 275 E C 1.910 178.578 176.600 0.113 0.000 1.040 275 E CA 2.088 58.553 56.400 0.108 0.000 0.847 275 E CB -0.245 29.507 29.700 0.086 0.000 0.755 275 E HN 0.725 nan 8.360 nan 0.000 0.459 276 G N -1.285 107.586 108.800 0.118 0.000 3.707 276 G HA2 0.060 4.020 3.960 0.001 0.000 0.286 276 G HA3 0.060 4.020 3.960 0.001 0.000 0.286 276 G C -0.600 174.358 174.900 0.096 0.000 1.112 276 G CA -0.511 44.639 45.100 0.084 0.000 0.861 276 G HN 0.205 nan 8.290 nan 0.000 0.534 277 W N 2.185 123.482 121.300 -0.005 0.000 2.170 277 W HA 0.425 5.086 4.660 0.000 0.000 0.342 277 W C 0.449 176.923 176.519 -0.076 0.000 1.294 277 W CA 0.068 57.399 57.345 -0.024 0.000 1.246 277 W CB 0.626 30.079 29.460 -0.012 0.000 1.156 277 W HN 0.333 nan 8.180 nan 0.000 0.572 278 Q N 6.180 125.254 119.800 -1.211 0.000 2.386 278 Q HA 0.414 4.754 4.340 0.001 0.000 0.274 278 Q C -2.759 172.188 176.000 -1.754 0.000 1.011 278 Q CA -2.132 52.984 55.803 -1.145 0.000 0.867 278 Q CB 2.105 30.530 28.738 -0.522 0.000 1.409 278 Q HN 0.223 nan 8.270 nan 0.000 0.395 279 P HA -0.082 nan 4.420 nan 0.000 0.266 279 P C -0.620 176.455 177.300 -0.374 0.000 1.193 279 P CA 0.218 62.805 63.100 -0.856 0.000 0.770 279 P CB 0.450 31.832 31.700 -0.529 0.000 0.836 280 D N 1.954 122.337 120.400 -0.027 0.000 2.583 280 D HA -0.062 4.579 4.640 0.001 0.000 0.232 280 D C 0.685 176.969 176.300 -0.026 0.000 1.128 280 D CA 0.778 54.775 54.000 -0.005 0.000 0.859 280 D CB 0.404 41.256 40.800 0.087 0.000 1.169 280 D HN 0.358 nan 8.370 nan 0.000 0.481 281 E N 1.004 121.169 120.200 -0.058 0.000 1.775 281 E HA 0.289 4.640 4.350 0.001 0.000 0.266 281 E C -0.273 176.315 176.600 -0.020 0.000 1.191 281 E CA -0.093 56.280 56.400 -0.046 0.000 1.048 281 E CB 0.424 30.091 29.700 -0.056 0.000 1.081 281 E HN 0.390 nan 8.360 nan 0.000 0.434 282 A N 0.000 122.819 122.820 -0.002 0.000 2.254 282 A HA 0.000 4.320 4.320 0.001 0.000 0.244 282 A CA 0.000 52.035 52.037 -0.002 0.000 0.836 282 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486