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 1u4c_1_A DATA FIRST_RESID 2 DATA SEQUENCE QIVQIEQAPK DYISDIKIIP SKSLLLITSW DGSLTVYKFD IQAKNVDLLQ DATA SEQUENCE SLRYKHPLLC CNFIDNTDLQ IYVGTVQGEI LKVDLIGSPS FQALTNNEAN DATA SEQUENCE LGICRICKYG DDKLIAASWD GLIEVIDPRN YGDGVIAVKN LNSNNTKVKN DATA SEQUENCE KIFTXDTNSS RLIVGXNNSQ VQWFRLPLCX XXNGTIEESG LKYQIRDVAL DATA SEQUENCE LPKEQEGYAC SSIDGRVAVE FFDDXXXXXX SSKRFAFRCH RXXXXXXNLA DATA SEQUENCE YPVNSIEFSP RHKFLYTAGS DGIISCWNLQ TRKKIKNFAK FNEDSVVKIA DATA SEQUENCE CSDNILCLAT SDDTFKTNAA XXXTIELNAS SIYIIFDYE 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.167 176.000 0.278 0.000 1.003 2 Q CA 0.000 55.934 55.803 0.218 0.000 1.022 2 Q CB 0.000 28.848 28.738 0.184 0.000 1.108 3 I N 3.585 124.276 120.570 0.202 0.000 2.304 3 I HA 0.355 4.525 4.170 -0.000 0.000 0.291 3 I C -0.176 176.078 176.117 0.228 0.000 1.018 3 I CA -0.780 60.641 61.300 0.201 0.000 1.260 3 I CB 1.521 39.597 38.000 0.127 0.000 1.390 3 I HN 0.323 nan 8.210 nan 0.000 0.475 4 V N 7.710 127.776 119.914 0.253 0.000 2.350 4 V HA 0.252 4.372 4.120 -0.000 0.000 0.285 4 V C -0.055 176.118 176.094 0.133 0.000 1.014 4 V CA -0.408 62.017 62.300 0.208 0.000 0.831 4 V CB 1.606 33.582 31.823 0.256 0.000 1.000 4 V HN 0.868 nan 8.190 nan 0.000 0.433 5 Q N 6.846 126.678 119.800 0.053 0.000 2.300 5 Q HA 0.316 4.655 4.340 -0.000 0.000 0.262 5 Q C -0.074 175.785 176.000 -0.235 0.000 1.109 5 Q CA -0.336 55.274 55.803 -0.320 0.000 0.905 5 Q CB 0.442 28.913 28.738 -0.445 0.000 1.280 5 Q HN 0.821 nan 8.270 nan 0.000 0.426 6 I N 3.248 123.674 120.570 -0.241 0.000 2.993 6 I HA -0.173 3.997 4.170 -0.000 0.000 0.301 6 I C 0.972 177.016 176.117 -0.123 0.000 1.229 6 I CA 0.435 61.645 61.300 -0.149 0.000 1.435 6 I CB 0.394 38.246 38.000 -0.247 0.000 1.328 6 I HN 0.750 nan 8.210 nan 0.000 0.584 7 E N 2.048 122.236 120.200 -0.019 0.000 2.490 7 E HA 0.013 4.363 4.350 -0.000 0.000 0.209 7 E C 0.300 176.923 176.600 0.039 0.000 0.971 7 E CA 0.272 56.668 56.400 -0.007 0.000 0.988 7 E CB 0.355 30.059 29.700 0.007 0.000 1.029 7 E HN 0.352 nan 8.360 nan 0.000 0.496 8 Q N 0.666 120.535 119.800 0.114 0.000 2.647 8 Q HA 0.477 4.817 4.340 -0.000 0.000 0.400 8 Q C -1.126 175.006 176.000 0.220 0.000 0.959 8 Q CA -0.488 55.397 55.803 0.136 0.000 1.079 8 Q CB 0.382 29.194 28.738 0.123 0.000 1.351 8 Q HN 0.191 nan 8.270 nan 0.000 0.411 9 A N 1.511 124.406 122.820 0.124 0.000 2.286 9 A HA 0.722 5.041 4.320 -0.000 0.000 0.286 9 A C -2.247 175.394 177.584 0.096 0.000 1.097 9 A CA -1.217 50.888 52.037 0.113 0.000 0.821 9 A CB 0.083 19.062 19.000 -0.034 0.000 1.076 9 A HN 0.286 nan 8.150 nan 0.000 0.490 10 P HA 0.074 nan 4.420 nan 0.000 0.267 10 P C 0.258 177.581 177.300 0.040 0.000 1.200 10 P CA -0.061 63.085 63.100 0.076 0.000 0.772 10 P CB 0.498 32.247 31.700 0.082 0.000 0.855 11 K N 0.608 121.029 120.400 0.035 0.000 2.314 11 K HA 0.102 4.422 4.320 -0.000 0.000 0.198 11 K C -0.041 176.561 176.600 0.004 0.000 1.045 11 K CA 0.862 57.160 56.287 0.019 0.000 0.988 11 K CB -0.103 32.410 32.500 0.022 0.000 0.783 11 K HN 0.479 nan 8.250 nan 0.000 0.484 12 D N 0.233 120.638 120.400 0.008 0.000 2.193 12 D HA 0.044 4.684 4.640 -0.000 0.000 0.249 12 D C -0.431 175.878 176.300 0.015 0.000 1.034 12 D CA -0.675 53.306 54.000 -0.033 0.000 0.902 12 D CB 0.427 41.218 40.800 -0.014 0.000 1.182 12 D HN -0.083 nan 8.370 nan 0.000 0.436 13 Y N 2.038 122.186 120.300 -0.254 0.000 2.981 13 Y HA -0.152 4.398 4.550 -0.000 0.000 0.359 13 Y C 0.123 176.138 175.900 0.192 0.000 1.271 13 Y CA 0.330 58.368 58.100 -0.104 0.000 1.617 13 Y CB 0.051 38.266 38.460 -0.409 0.000 1.154 13 Y HN 0.185 nan 8.280 nan 0.000 0.570 14 I N 6.867 127.457 120.570 0.033 0.000 2.471 14 I HA -0.028 4.141 4.170 -0.000 0.000 0.286 14 I C 1.142 177.379 176.117 0.201 0.000 1.079 14 I CA 0.393 61.733 61.300 0.066 0.000 1.398 14 I CB 0.990 38.945 38.000 -0.076 0.000 1.403 14 I HN 0.819 nan 8.210 nan 0.000 0.530 15 S N 2.630 118.432 115.700 0.169 0.000 2.512 15 S HA 0.201 4.670 4.470 -0.000 0.000 0.216 15 S C 0.159 174.793 174.600 0.057 0.000 1.006 15 S CA -0.256 58.032 58.200 0.147 0.000 0.915 15 S CB 0.389 63.503 63.200 -0.144 0.000 0.824 15 S HN 0.733 nan 8.310 nan 0.000 0.497 16 D N -0.399 120.015 120.400 0.024 0.000 2.738 16 D HA 0.383 5.023 4.640 -0.000 0.000 0.229 16 D C -1.891 174.412 176.300 0.005 0.000 1.200 16 D CA -0.321 53.684 54.000 0.009 0.000 0.746 16 D CB 1.061 41.858 40.800 -0.006 0.000 1.597 16 D HN 0.210 nan 8.370 nan 0.000 0.471 17 I N 2.026 122.593 120.570 -0.005 0.000 2.465 17 I HA 0.469 4.639 4.170 -0.000 0.000 0.291 17 I C -0.364 175.763 176.117 0.016 0.000 1.014 17 I CA -0.885 60.409 61.300 -0.009 0.000 1.093 17 I CB 1.901 39.863 38.000 -0.063 0.000 1.267 17 I HN 0.026 nan 8.210 nan 0.000 0.431 18 K N 6.055 126.493 120.400 0.065 0.000 2.378 18 K HA 0.682 5.002 4.320 -0.000 0.000 0.252 18 K C -1.211 175.492 176.600 0.172 0.000 0.931 18 K CA -0.362 55.999 56.287 0.123 0.000 0.794 18 K CB 1.881 34.490 32.500 0.182 0.000 1.181 18 K HN 0.462 nan 8.250 nan 0.000 0.425 19 I N 4.797 125.487 120.570 0.200 0.000 2.378 19 I HA 0.416 4.586 4.170 -0.000 0.000 0.291 19 I C -0.233 176.077 176.117 0.320 0.000 0.992 19 I CA -0.708 60.724 61.300 0.220 0.000 1.154 19 I CB 1.394 39.467 38.000 0.122 0.000 1.315 19 I HN 0.381 nan 8.210 nan 0.000 0.448 20 I N 8.878 129.594 120.570 0.243 0.000 2.313 20 I HA 0.193 4.363 4.170 -0.000 0.000 0.286 20 I C -1.175 174.982 176.117 0.067 0.000 1.091 20 I CA -1.671 59.639 61.300 0.017 0.000 1.216 20 I CB 0.820 38.651 38.000 -0.282 0.000 1.434 20 I HN 0.403 nan 8.210 nan 0.000 0.487 21 P HA -0.302 nan 4.420 nan 0.000 0.214 21 P C 1.529 178.866 177.300 0.062 0.000 1.164 21 P CA 2.171 65.358 63.100 0.145 0.000 0.942 21 P CB -0.002 31.781 31.700 0.138 0.000 0.791 22 S N -0.331 115.371 115.700 0.004 0.000 2.419 22 S HA -0.124 4.346 4.470 -0.000 0.000 0.235 22 S C 1.667 176.222 174.600 -0.074 0.000 1.019 22 S CA 1.355 59.537 58.200 -0.030 0.000 0.982 22 S CB -0.780 62.396 63.200 -0.040 0.000 0.789 22 S HN 0.155 nan 8.310 nan 0.000 0.490 23 K N 0.879 121.212 120.400 -0.112 0.000 2.358 23 K HA 0.402 4.721 4.320 -0.000 0.000 0.197 23 K C 0.487 176.938 176.600 -0.248 0.000 1.025 23 K CA 0.271 56.466 56.287 -0.153 0.000 1.104 23 K CB 0.133 32.540 32.500 -0.154 0.000 0.855 23 K HN 0.215 nan 8.250 nan 0.000 0.531 24 S N 0.681 116.186 115.700 -0.325 0.000 3.521 24 S HA -0.173 4.296 4.470 -0.000 0.000 0.362 24 S C -0.390 173.614 174.600 -0.993 0.000 1.044 24 S CA 0.511 58.113 58.200 -0.998 0.000 1.091 24 S CB -1.232 61.405 63.200 -0.938 0.000 0.908 24 S HN 0.273 nan 8.310 nan 0.000 0.473 25 L N 1.146 122.224 121.223 -0.242 0.000 2.356 25 L HA 0.669 5.008 4.340 -0.000 0.000 0.277 25 L C -0.284 176.758 176.870 0.288 0.000 0.996 25 L CA -0.965 53.896 54.840 0.036 0.000 0.822 25 L CB 1.493 43.535 42.059 -0.029 0.000 1.256 25 L HN 0.226 nan 8.230 nan 0.000 0.413 26 L N 2.755 124.212 121.223 0.391 0.000 2.325 26 L HA 0.638 4.978 4.340 -0.000 0.000 0.281 26 L C -0.647 176.387 176.870 0.273 0.000 1.004 26 L CA -0.484 54.540 54.840 0.307 0.000 0.823 26 L CB 1.067 43.257 42.059 0.217 0.000 1.236 26 L HN 0.343 nan 8.230 nan 0.000 0.415 27 L N 4.142 125.497 121.223 0.219 0.000 2.395 27 L HA 0.605 4.944 4.340 -0.000 0.000 0.269 27 L C -0.157 176.817 176.870 0.173 0.000 1.133 27 L CA -0.301 54.658 54.840 0.198 0.000 0.812 27 L CB 1.046 43.214 42.059 0.181 0.000 1.125 27 L HN 0.611 nan 8.230 nan 0.000 0.452 28 I N 1.016 121.694 120.570 0.179 0.000 2.644 28 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 28 I C -0.271 175.911 176.117 0.109 0.000 1.180 28 I CA -0.333 61.046 61.300 0.133 0.000 1.040 28 I CB 2.651 40.742 38.000 0.152 0.000 1.255 28 I HN 0.707 nan 8.210 nan 0.000 0.422 29 T N 1.220 115.811 114.554 0.061 0.000 2.940 29 T HA 0.748 5.098 4.350 -0.000 0.000 0.288 29 T C -0.428 174.286 174.700 0.023 0.000 1.033 29 T CA -0.729 61.391 62.100 0.032 0.000 1.033 29 T CB 2.244 71.101 68.868 -0.019 0.000 1.079 29 T HN 0.497 nan 8.240 nan 0.000 0.496 30 S N -1.016 114.689 115.700 0.010 0.000 2.685 30 S HA 0.454 4.924 4.470 -0.000 0.000 0.282 30 S C -0.882 173.720 174.600 0.004 0.000 1.159 30 S CA -0.873 57.359 58.200 0.053 0.000 0.833 30 S CB 0.912 64.166 63.200 0.090 0.000 1.151 30 S HN 0.844 nan 8.310 nan 0.000 0.485 31 W N 1.190 122.516 121.300 0.043 0.000 2.905 31 W HA 0.102 4.762 4.660 -0.000 0.000 0.251 31 W C 1.384 177.933 176.519 0.050 0.000 1.305 31 W CA 0.558 57.940 57.345 0.062 0.000 1.465 31 W CB -0.001 29.456 29.460 -0.005 0.000 1.122 31 W HN 0.788 nan 8.180 nan 0.000 0.659 32 D N -1.621 118.892 120.400 0.187 0.000 2.349 32 D HA 0.119 4.759 4.640 -0.000 0.000 0.224 32 D C 1.963 178.323 176.300 0.100 0.000 1.029 32 D CA 0.964 55.043 54.000 0.131 0.000 0.879 32 D CB -0.476 40.376 40.800 0.087 0.000 0.906 32 D HN 0.137 nan 8.370 nan 0.000 0.528 33 G N -0.006 108.843 108.800 0.082 0.000 2.194 33 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.236 33 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.236 33 G C 0.350 175.279 174.900 0.049 0.000 0.987 33 G CA 0.265 45.397 45.100 0.052 0.000 0.635 33 G HN 0.836 nan 8.290 nan 0.000 0.520 34 S N -0.127 115.616 115.700 0.073 0.000 2.562 34 S HA 0.753 5.223 4.470 -0.000 0.000 0.275 34 S C -0.362 174.300 174.600 0.104 0.000 1.281 34 S CA -0.396 57.866 58.200 0.105 0.000 1.045 34 S CB 2.312 65.570 63.200 0.097 0.000 0.962 34 S HN 1.463 nan 8.310 nan 0.000 0.503 35 L N 3.224 124.537 121.223 0.150 0.000 2.343 35 L HA 0.675 5.015 4.340 -0.000 0.000 0.278 35 L C -0.142 176.796 176.870 0.114 0.000 0.996 35 L CA 0.044 54.968 54.840 0.140 0.000 0.831 35 L CB 1.811 43.984 42.059 0.190 0.000 1.232 35 L HN 1.042 nan 8.230 nan 0.000 0.413 36 T N 2.449 117.068 114.554 0.109 0.000 2.885 36 T HA 0.837 5.187 4.350 -0.000 0.000 0.285 36 T C -0.476 174.242 174.700 0.029 0.000 1.019 36 T CA -0.651 61.465 62.100 0.027 0.000 1.010 36 T CB 1.623 70.504 68.868 0.021 0.000 1.022 36 T HN 0.372 nan 8.240 nan 0.000 0.466 37 V N 2.336 122.145 119.914 -0.174 0.000 2.881 37 V HA 0.723 4.843 4.120 -0.000 0.000 0.316 37 V C -1.225 174.642 176.094 -0.379 0.000 1.070 37 V CA -0.869 61.380 62.300 -0.085 0.000 0.976 37 V CB 1.372 33.164 31.823 -0.052 0.000 1.038 37 V HN 0.981 nan 8.190 nan 0.000 0.446 38 Y N 0.652 120.992 120.300 0.067 0.000 2.597 38 Y HA 0.685 5.235 4.550 -0.000 0.000 0.340 38 Y C -0.368 175.589 175.900 0.094 0.000 1.097 38 Y CA -1.222 56.930 58.100 0.087 0.000 1.037 38 Y CB 2.033 40.568 38.460 0.125 0.000 1.305 38 Y HN 0.496 nan 8.280 nan 0.000 0.463 39 K N 2.075 122.612 120.400 0.228 0.000 2.376 39 K HA 0.659 4.978 4.320 -0.000 0.000 0.257 39 K C -1.810 174.887 176.600 0.162 0.000 0.939 39 K CA -0.531 55.792 56.287 0.060 0.000 0.809 39 K CB 0.660 33.152 32.500 -0.014 0.000 1.121 39 K HN 0.468 nan 8.250 nan 0.000 0.425 40 F N 0.425 120.465 119.950 0.150 0.000 2.522 40 F HA 0.581 5.107 4.527 -0.000 0.000 0.324 40 F C -0.436 175.471 175.800 0.179 0.000 1.077 40 F CA -1.245 56.882 58.000 0.211 0.000 0.944 40 F CB 1.353 40.524 39.000 0.285 0.000 1.175 40 F HN 0.329 nan 8.300 nan 0.000 0.468 41 D N 3.594 124.164 120.400 0.282 0.000 2.373 41 D HA 0.166 4.805 4.640 -0.000 0.000 0.227 41 D C 0.864 177.181 176.300 0.028 0.000 1.091 41 D CA -0.438 53.613 54.000 0.086 0.000 0.840 41 D CB 1.231 42.028 40.800 -0.006 0.000 1.060 41 D HN 0.807 nan 8.370 nan 0.000 0.502 42 I N 3.042 123.710 120.570 0.163 0.000 2.226 42 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 42 I C 1.188 177.234 176.117 -0.118 0.000 1.100 42 I CA 1.237 62.621 61.300 0.139 0.000 1.374 42 I CB 0.302 38.467 38.000 0.275 0.000 1.057 42 I HN 0.363 nan 8.210 nan 0.000 0.413 43 Q N 0.997 120.753 119.800 -0.073 0.000 2.137 43 Q HA 0.021 4.361 4.340 -0.000 0.000 0.198 43 Q C 2.122 178.046 176.000 -0.127 0.000 0.960 43 Q CA 1.588 57.343 55.803 -0.079 0.000 0.847 43 Q CB -0.211 28.505 28.738 -0.036 0.000 0.915 43 Q HN 0.692 nan 8.270 nan 0.000 0.448 44 A N 0.318 123.049 122.820 -0.148 0.000 2.308 44 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 44 A C 0.154 177.616 177.584 -0.203 0.000 1.216 44 A CA -0.050 51.907 52.037 -0.133 0.000 0.864 44 A CB 0.247 19.202 19.000 -0.075 0.000 0.902 44 A HN 0.137 nan 8.150 nan 0.000 0.499 45 K N 0.273 120.409 120.400 -0.439 0.000 3.150 45 K HA -0.183 4.136 4.320 -0.000 0.000 0.267 45 K C -0.205 176.271 176.600 -0.207 0.000 1.028 45 K CA 1.226 57.133 56.287 -0.634 0.000 0.753 45 K CB -2.149 30.153 32.500 -0.330 0.000 1.288 45 K HN 1.036 nan 8.250 nan 0.000 0.473 46 N N -2.539 116.109 118.700 -0.086 0.000 2.831 46 N HA 0.763 5.503 4.740 -0.000 0.000 0.276 46 N C -1.370 174.285 175.510 0.242 0.000 1.416 46 N CA -0.851 52.258 53.050 0.100 0.000 0.799 46 N CB 2.615 41.133 38.487 0.051 0.000 1.554 46 N HN -0.013 nan 8.380 nan 0.000 0.541 47 V N 0.151 120.196 119.914 0.219 0.000 2.966 47 V HA 0.404 4.524 4.120 -0.000 0.000 0.288 47 V C -2.242 173.981 176.094 0.216 0.000 1.380 47 V CA -0.519 61.943 62.300 0.270 0.000 0.966 47 V CB 2.008 34.017 31.823 0.309 0.000 1.115 47 V HN 0.933 nan 8.190 nan 0.000 0.436 48 D N 4.075 124.613 120.400 0.230 0.000 2.581 48 D HA 0.444 5.084 4.640 -0.000 0.000 0.232 48 D C -0.702 175.727 176.300 0.215 0.000 1.143 48 D CA -0.359 53.755 54.000 0.190 0.000 0.881 48 D CB 2.915 43.773 40.800 0.097 0.000 1.500 48 D HN 0.723 nan 8.370 nan 0.000 0.458 49 L N 0.799 122.079 121.223 0.094 0.000 2.436 49 L HA 0.140 4.480 4.340 -0.000 0.000 0.265 49 L C 0.046 176.809 176.870 -0.178 0.000 1.168 49 L CA -0.230 54.460 54.840 -0.251 0.000 0.815 49 L CB 0.546 42.412 42.059 -0.322 0.000 1.109 49 L HN 0.296 nan 8.230 nan 0.000 0.462 50 L N 1.895 122.967 121.223 -0.251 0.000 2.653 50 L HA 0.386 4.726 4.340 -0.000 0.000 0.230 50 L C -0.224 176.560 176.870 -0.143 0.000 1.055 50 L CA 0.409 55.163 54.840 -0.143 0.000 0.880 50 L CB 0.075 42.072 42.059 -0.104 0.000 1.195 50 L HN 0.664 nan 8.230 nan 0.000 0.492 51 Q N -1.240 118.446 119.800 -0.190 0.000 2.527 51 Q HA 0.532 4.871 4.340 -0.000 0.000 0.280 51 Q C -1.322 174.592 176.000 -0.144 0.000 0.977 51 Q CA -0.303 55.418 55.803 -0.136 0.000 0.837 51 Q CB 1.955 30.629 28.738 -0.106 0.000 1.454 51 Q HN -0.132 nan 8.270 nan 0.000 0.387 52 S N 3.413 119.064 115.700 -0.082 0.000 2.383 52 S HA 0.599 5.069 4.470 -0.000 0.000 0.196 52 S C -1.533 173.078 174.600 0.017 0.000 1.364 52 S CA -0.463 57.715 58.200 -0.037 0.000 1.212 52 S CB -0.204 62.975 63.200 -0.035 0.000 1.171 52 S HN 0.480 nan 8.310 nan 0.000 0.456 53 L N 3.062 124.317 121.223 0.053 0.000 2.421 53 L HA 0.701 5.041 4.340 -0.000 0.000 0.263 53 L C 0.494 177.513 176.870 0.248 0.000 1.122 53 L CA -0.303 54.612 54.840 0.125 0.000 0.804 53 L CB 0.596 42.692 42.059 0.062 0.000 1.150 53 L HN 0.607 nan 8.230 nan 0.000 0.457 54 R N 0.121 120.808 120.500 0.312 0.000 2.744 54 R HA 0.558 4.898 4.340 -0.000 0.000 0.279 54 R C -1.883 174.608 176.300 0.319 0.000 0.977 54 R CA -0.639 55.613 56.100 0.253 0.000 0.906 54 R CB 1.462 31.843 30.300 0.135 0.000 1.197 54 R HN 0.538 nan 8.270 nan 0.000 0.463 55 Y N 2.532 122.765 120.300 -0.113 0.000 2.536 55 Y HA 0.246 4.796 4.550 -0.001 0.000 0.347 55 Y C 0.574 176.361 175.900 -0.188 0.000 1.000 55 Y CA -1.164 56.738 58.100 -0.329 0.000 1.051 55 Y CB 1.752 39.695 38.460 -0.861 0.000 1.259 55 Y HN 0.707 nan 8.280 nan 0.000 0.468 56 K N 1.430 121.294 120.400 -0.893 0.000 2.044 56 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 56 K C -0.273 176.064 176.600 -0.438 0.000 1.049 56 K CA 1.666 57.550 56.287 -0.672 0.000 0.927 56 K CB -0.525 31.460 32.500 -0.859 0.000 0.713 56 K HN 0.708 nan 8.250 nan 0.000 0.443 57 H N 1.284 120.017 119.070 -0.561 0.000 2.508 57 H HA 0.285 4.841 4.556 -0.000 0.000 0.344 57 H C -2.427 172.902 175.328 0.002 0.000 1.192 57 H CA -2.908 53.047 56.048 -0.156 0.000 1.290 57 H CB 1.125 30.857 29.762 -0.051 0.000 1.571 57 H HN -0.005 nan 8.280 nan 0.000 0.555 58 P HA 0.039 nan 4.420 nan 0.000 0.275 58 P C -0.649 176.620 177.300 -0.052 0.000 1.227 58 P CA 0.053 63.211 63.100 0.096 0.000 0.781 58 P CB 0.706 32.544 31.700 0.229 0.000 0.906 59 L N 3.654 124.789 121.223 -0.147 0.000 2.307 59 L HA 0.319 4.659 4.340 -0.000 0.000 0.282 59 L C 1.303 177.939 176.870 -0.391 0.000 1.051 59 L CA -0.372 54.343 54.840 -0.208 0.000 0.804 59 L CB 1.005 42.986 42.059 -0.130 0.000 1.197 59 L HN 0.394 nan 8.230 nan 0.000 0.431 60 L N 2.325 123.334 121.223 -0.356 0.000 2.445 60 L HA 0.182 4.522 4.340 -0.000 0.000 0.207 60 L C 0.468 177.207 176.870 -0.218 0.000 1.053 60 L CA 0.225 54.830 54.840 -0.392 0.000 0.841 60 L CB 0.629 42.431 42.059 -0.428 0.000 1.074 60 L HN 0.736 nan 8.230 nan 0.000 0.479 61 C N -2.052 117.149 119.300 -0.165 0.000 3.241 61 C HA 0.800 5.259 4.460 -0.000 0.000 0.312 61 C C -0.298 174.659 174.990 -0.055 0.000 1.350 61 C CA -1.657 57.303 59.018 -0.097 0.000 1.415 61 C CB 1.030 28.707 27.740 -0.104 0.000 1.770 61 C HN 0.471 nan 8.230 nan 0.000 0.466 62 C N 1.082 120.371 119.300 -0.019 0.000 3.291 62 C HA 1.007 5.467 4.460 -0.000 0.000 0.316 62 C C -0.877 174.119 174.990 0.010 0.000 1.391 62 C CA -0.260 58.772 59.018 0.023 0.000 1.394 62 C CB 0.908 28.684 27.740 0.061 0.000 1.744 62 C HN 1.384 nan 8.230 nan 0.000 0.461 63 N N -1.458 117.266 118.700 0.040 0.000 3.373 63 N HA 0.782 5.521 4.740 -0.000 0.000 0.275 63 N C -1.372 174.177 175.510 0.065 0.000 1.489 63 N CA -0.163 52.840 53.050 -0.077 0.000 0.872 63 N CB 1.358 39.768 38.487 -0.129 0.000 1.555 63 N HN 1.071 nan 8.380 nan 0.000 0.500 64 F N -1.032 118.987 119.950 0.115 0.000 2.985 64 F HA 0.770 5.297 4.527 -0.000 0.000 0.322 64 F C -1.682 174.193 175.800 0.125 0.000 1.187 64 F CA -0.920 57.161 58.000 0.135 0.000 0.910 64 F CB 0.984 40.036 39.000 0.086 0.000 1.411 64 F HN 0.256 nan 8.300 nan 0.000 0.492 65 I N 0.791 121.707 120.570 0.577 0.000 2.611 65 I HA 0.223 4.393 4.170 -0.000 0.000 0.287 65 I C -1.395 174.899 176.117 0.296 0.000 1.184 65 I CA -0.149 61.381 61.300 0.382 0.000 1.054 65 I CB 1.917 40.064 38.000 0.245 0.000 1.257 65 I HN 0.775 nan 8.210 nan 0.000 0.435 66 D N 3.571 124.118 120.400 0.246 0.000 2.559 66 D HA 0.071 4.710 4.640 -0.000 0.000 0.234 66 D C 1.163 177.496 176.300 0.056 0.000 1.226 66 D CA -0.022 54.023 54.000 0.074 0.000 0.830 66 D CB 0.381 41.156 40.800 -0.041 0.000 1.028 66 D HN 0.577 nan 8.370 nan 0.000 0.492 67 N N -1.010 117.733 118.700 0.072 0.000 2.006 67 N HA -0.195 4.545 4.740 -0.000 0.000 0.193 67 N C 1.286 176.808 175.510 0.021 0.000 1.090 67 N CA 1.977 55.052 53.050 0.041 0.000 0.883 67 N CB -1.081 37.427 38.487 0.034 0.000 1.063 67 N HN -0.059 nan 8.380 nan 0.000 0.430 68 T N -0.265 114.299 114.554 0.016 0.000 2.634 68 T HA -0.006 4.344 4.350 -0.000 0.000 0.243 68 T C 0.198 174.898 174.700 -0.001 0.000 1.121 68 T CA 1.248 63.351 62.100 0.004 0.000 1.315 68 T CB -0.680 68.189 68.868 0.002 0.000 0.944 68 T HN 0.312 nan 8.240 nan 0.000 0.402 69 D N -0.297 120.104 120.400 0.001 0.000 2.385 69 D HA 0.494 5.133 4.640 -0.000 0.000 0.254 69 D C -0.912 175.387 176.300 -0.002 0.000 1.053 69 D CA -0.613 53.380 54.000 -0.011 0.000 0.992 69 D CB 0.829 41.619 40.800 -0.017 0.000 1.145 69 D HN 0.016 nan 8.370 nan 0.000 0.523 70 L N 1.581 122.789 121.223 -0.026 0.000 2.319 70 L HA 0.253 4.593 4.340 -0.000 0.000 0.280 70 L C -0.910 175.957 176.870 -0.005 0.000 1.099 70 L CA 0.357 55.182 54.840 -0.025 0.000 0.828 70 L CB 0.162 42.172 42.059 -0.082 0.000 1.150 70 L HN 0.313 nan 8.230 nan 0.000 0.442 71 Q N 6.087 125.923 119.800 0.059 0.000 2.310 71 Q HA 0.573 4.913 4.340 -0.000 0.000 0.270 71 Q C -1.161 174.885 176.000 0.076 0.000 1.025 71 Q CA -0.608 55.205 55.803 0.018 0.000 0.772 71 Q CB 2.155 30.947 28.738 0.091 0.000 1.253 71 Q HN 0.567 nan 8.270 nan 0.000 0.450 72 I N 2.563 123.081 120.570 -0.087 0.000 2.412 72 I HA 0.433 4.603 4.170 -0.000 0.000 0.296 72 I C -1.150 174.843 176.117 -0.206 0.000 0.987 72 I CA -1.062 60.244 61.300 0.010 0.000 1.180 72 I CB 1.028 39.045 38.000 0.028 0.000 1.340 72 I HN 0.581 nan 8.210 nan 0.000 0.455 73 Y N 4.740 125.075 120.300 0.059 0.000 2.406 73 Y HA 0.537 5.087 4.550 -0.000 0.000 0.340 73 Y C 0.019 175.927 175.900 0.013 0.000 0.975 73 Y CA -0.923 57.194 58.100 0.030 0.000 1.056 73 Y CB 1.930 40.398 38.460 0.015 0.000 1.210 73 Y HN 0.296 nan 8.280 nan 0.000 0.448 74 V N -0.292 119.698 119.914 0.127 0.000 3.234 74 V HA 1.093 5.213 4.120 -0.000 0.000 0.317 74 V C -0.060 176.019 176.094 -0.025 0.000 1.147 74 V CA -0.974 61.348 62.300 0.037 0.000 1.037 74 V CB 1.729 33.558 31.823 0.010 0.000 1.148 74 V HN 0.883 nan 8.190 nan 0.000 0.455 75 G N 0.334 109.084 108.800 -0.083 0.000 2.617 75 G HA2 0.661 4.620 3.960 -0.000 0.000 0.306 75 G HA3 0.661 4.620 3.960 -0.000 0.000 0.306 75 G C -0.444 174.363 174.900 -0.155 0.000 1.360 75 G CA 0.054 45.082 45.100 -0.119 0.000 0.983 75 G HN 1.264 nan 8.290 nan 0.000 0.496 76 T N -1.412 113.071 114.554 -0.119 0.000 2.910 76 T HA 0.429 4.779 4.350 -0.000 0.000 0.279 76 T C 1.395 176.030 174.700 -0.109 0.000 0.989 76 T CA -0.322 61.736 62.100 -0.071 0.000 0.968 76 T CB 1.359 70.293 68.868 0.110 0.000 1.135 76 T HN 0.367 nan 8.240 nan 0.000 0.562 77 V N 0.690 120.572 119.914 -0.055 0.000 2.970 77 V HA -0.061 4.059 4.120 -0.000 0.000 0.260 77 V C 1.973 178.105 176.094 0.064 0.000 1.100 77 V CA 1.200 63.505 62.300 0.008 0.000 1.122 77 V CB -1.277 30.625 31.823 0.132 0.000 0.721 77 V HN 0.836 nan 8.190 nan 0.000 0.483 78 Q N 0.671 120.484 119.800 0.022 0.000 2.217 78 Q HA 0.347 4.687 4.340 -0.000 0.000 0.226 78 Q C 1.493 177.515 176.000 0.036 0.000 0.875 78 Q CA 0.417 56.234 55.803 0.022 0.000 0.974 78 Q CB 0.360 29.069 28.738 -0.048 0.000 1.079 78 Q HN 0.648 nan 8.270 nan 0.000 0.463 79 G N 1.861 110.663 108.800 0.004 0.000 2.233 79 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.270 79 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.270 79 G C -0.107 174.789 174.900 -0.007 0.000 1.011 79 G CA 0.628 45.715 45.100 -0.021 0.000 0.762 79 G HN 0.490 nan 8.290 nan 0.000 0.511 80 E N -0.418 119.793 120.200 0.018 0.000 2.249 80 E HA 0.549 4.898 4.350 -0.000 0.000 0.280 80 E C 0.460 177.054 176.600 -0.009 0.000 1.016 80 E CA -0.844 55.578 56.400 0.037 0.000 0.830 80 E CB 0.469 30.240 29.700 0.118 0.000 1.081 80 E HN 0.346 nan 8.360 nan 0.000 0.395 81 I N 5.660 126.229 120.570 -0.002 0.000 2.336 81 I HA 0.262 4.432 4.170 -0.000 0.000 0.292 81 I C -0.496 175.631 176.117 0.016 0.000 0.991 81 I CA -0.603 60.700 61.300 0.004 0.000 1.227 81 I CB 0.844 38.858 38.000 0.025 0.000 1.366 81 I HN 0.335 nan 8.210 nan 0.000 0.466 82 L N 6.246 127.467 121.223 -0.004 0.000 2.346 82 L HA 0.518 4.858 4.340 -0.000 0.000 0.276 82 L C -0.180 176.723 176.870 0.055 0.000 1.006 82 L CA -0.791 54.041 54.840 -0.013 0.000 0.817 82 L CB 1.879 43.818 42.059 -0.200 0.000 1.272 82 L HN 0.532 nan 8.230 nan 0.000 0.421 83 K N 2.039 122.437 120.400 -0.002 0.000 2.174 83 K HA 0.598 4.918 4.320 -0.000 0.000 0.275 83 K C -1.104 175.385 176.600 -0.184 0.000 1.015 83 K CA -0.513 55.636 56.287 -0.231 0.000 0.933 83 K CB 1.441 33.805 32.500 -0.227 0.000 1.025 83 K HN 0.403 nan 8.250 nan 0.000 0.463 84 V N 2.930 122.681 119.914 -0.272 0.000 2.513 84 V HA 0.246 4.366 4.120 -0.000 0.000 0.299 84 V C -0.866 175.059 176.094 -0.281 0.000 1.035 84 V CA -0.762 61.372 62.300 -0.277 0.000 0.889 84 V CB 1.590 33.309 31.823 -0.173 0.000 0.988 84 V HN 0.860 nan 8.190 nan 0.000 0.440 85 D N 2.731 122.935 120.400 -0.326 0.000 2.389 85 D HA 0.466 5.106 4.640 -0.000 0.000 0.256 85 D C 0.536 176.688 176.300 -0.247 0.000 1.239 85 D CA -0.439 53.417 54.000 -0.240 0.000 0.925 85 D CB 1.394 42.073 40.800 -0.201 0.000 1.145 85 D HN 0.345 nan 8.370 nan 0.000 0.542 86 L N 3.542 124.650 121.223 -0.191 0.000 2.456 86 L HA -0.018 4.321 4.340 -0.000 0.000 0.224 86 L C 1.834 178.626 176.870 -0.130 0.000 1.148 86 L CA 0.637 55.380 54.840 -0.162 0.000 0.825 86 L CB -0.618 41.368 42.059 -0.122 0.000 0.937 86 L HN 0.599 nan 8.230 nan 0.000 0.450 87 I N -3.062 117.437 120.570 -0.118 0.000 3.341 87 I HA 0.334 4.504 4.170 -0.000 0.000 0.243 87 I C 1.636 177.701 176.117 -0.086 0.000 1.094 87 I CA 0.900 62.145 61.300 -0.091 0.000 1.507 87 I CB -1.548 36.406 38.000 -0.076 0.000 1.441 87 I HN 0.031 nan 8.210 nan 0.000 0.465 88 G N 0.575 109.323 108.800 -0.087 0.000 2.873 88 G HA2 0.374 4.334 3.960 -0.000 0.000 0.170 88 G HA3 0.374 4.334 3.960 -0.000 0.000 0.170 88 G C -0.539 174.312 174.900 -0.081 0.000 1.608 88 G CA 0.395 45.451 45.100 -0.074 0.000 1.084 88 G HN 0.525 nan 8.290 nan 0.000 0.563 89 S N -0.959 114.700 115.700 -0.068 0.000 2.543 89 S HA 0.548 5.018 4.470 -0.000 0.000 0.274 89 S C -2.828 171.746 174.600 -0.043 0.000 1.149 89 S CA -0.821 57.343 58.200 -0.060 0.000 0.866 89 S CB 1.042 64.219 63.200 -0.039 0.000 1.111 89 S HN 0.486 nan 8.310 nan 0.000 0.457 90 P HA 0.420 nan 4.420 nan 0.000 0.272 90 P C 0.421 177.660 177.300 -0.101 0.000 1.223 90 P CA -0.431 62.651 63.100 -0.030 0.000 0.784 90 P CB 0.580 32.290 31.700 0.016 0.000 0.923 91 S N -0.145 115.461 115.700 -0.156 0.000 2.355 91 S HA 0.023 4.492 4.470 -0.000 0.000 0.222 91 S C 0.383 174.631 174.600 -0.586 0.000 1.031 91 S CA 1.000 58.945 58.200 -0.425 0.000 0.993 91 S CB -0.378 62.474 63.200 -0.579 0.000 0.859 91 S HN 0.402 nan 8.310 nan 0.000 0.453 92 F N 1.249 121.165 119.950 -0.057 0.000 2.458 92 F HA 0.565 5.092 4.527 -0.000 0.000 0.336 92 F C 0.179 175.926 175.800 -0.089 0.000 1.114 92 F CA -0.827 57.095 58.000 -0.130 0.000 0.987 92 F CB 1.178 40.013 39.000 -0.276 0.000 1.130 92 F HN -0.076 nan 8.300 nan 0.000 0.458 93 Q N 2.924 122.766 119.800 0.069 0.000 2.274 93 Q HA 0.665 5.004 4.340 -0.000 0.000 0.268 93 Q C -1.406 174.621 176.000 0.046 0.000 1.015 93 Q CA -0.721 55.112 55.803 0.050 0.000 0.775 93 Q CB 2.210 30.958 28.738 0.017 0.000 1.256 93 Q HN 0.871 nan 8.270 nan 0.000 0.442 94 A N 4.626 127.478 122.820 0.053 0.000 2.371 94 A HA 0.562 4.881 4.320 -0.000 0.000 0.257 94 A C -0.122 177.503 177.584 0.067 0.000 1.089 94 A CA -0.398 51.671 52.037 0.053 0.000 0.794 94 A CB 0.373 19.409 19.000 0.059 0.000 1.029 94 A HN 0.763 nan 8.150 nan 0.000 0.488 95 L N 1.218 122.487 121.223 0.076 0.000 2.379 95 L HA 0.505 4.845 4.340 -0.000 0.000 0.269 95 L C 1.110 178.009 176.870 0.049 0.000 1.084 95 L CA -0.700 54.185 54.840 0.076 0.000 0.802 95 L CB 1.252 43.366 42.059 0.092 0.000 1.175 95 L HN 0.893 nan 8.230 nan 0.000 0.448 96 T N -2.125 112.454 114.554 0.042 0.000 2.881 96 T HA 0.302 4.652 4.350 -0.000 0.000 0.278 96 T C 0.452 175.159 174.700 0.011 0.000 0.982 96 T CA -0.392 61.725 62.100 0.028 0.000 0.989 96 T CB 1.000 69.884 68.868 0.027 0.000 1.058 96 T HN 0.744 nan 8.240 nan 0.000 0.529 97 N N -1.002 117.700 118.700 0.002 0.000 2.800 97 N HA -0.185 4.555 4.740 -0.000 0.000 0.250 97 N C -0.742 174.755 175.510 -0.021 0.000 1.078 97 N CA 0.965 54.006 53.050 -0.015 0.000 0.804 97 N CB -2.018 36.451 38.487 -0.031 0.000 1.135 97 N HN 0.813 nan 8.380 nan 0.000 0.565 98 N N 1.245 119.940 118.700 -0.008 0.000 2.482 98 N HA 0.157 4.897 4.740 -0.000 0.000 0.242 98 N C -0.159 175.347 175.510 -0.008 0.000 1.100 98 N CA -0.025 53.019 53.050 -0.012 0.000 0.946 98 N CB 0.380 38.866 38.487 -0.000 0.000 1.227 98 N HN 0.221 nan 8.380 nan 0.000 0.508 99 E N 1.357 121.547 120.200 -0.017 0.000 2.301 99 E HA 0.161 4.511 4.350 -0.000 0.000 0.195 99 E C -0.414 176.182 176.600 -0.006 0.000 1.171 99 E CA -0.211 56.182 56.400 -0.012 0.000 1.142 99 E CB 0.186 29.874 29.700 -0.020 0.000 1.218 99 E HN 0.547 nan 8.360 nan 0.000 0.448 100 A N 1.169 123.987 122.820 -0.003 0.000 2.276 100 A HA 0.314 4.634 4.320 -0.000 0.000 0.316 100 A C 0.333 177.931 177.584 0.024 0.000 1.229 100 A CA -0.714 51.326 52.037 0.006 0.000 0.851 100 A CB 0.475 19.469 19.000 -0.010 0.000 1.165 100 A HN 0.139 nan 8.150 nan 0.000 0.513 101 N N 1.472 120.196 118.700 0.040 0.000 2.205 101 N HA 0.224 4.963 4.740 -0.000 0.000 0.201 101 N C -0.537 175.024 175.510 0.084 0.000 1.128 101 N CA 0.383 53.464 53.050 0.051 0.000 0.867 101 N CB 0.496 39.009 38.487 0.042 0.000 0.996 101 N HN 0.580 nan 8.380 nan 0.000 0.503 102 L N -0.234 121.058 121.223 0.116 0.000 2.354 102 L HA 0.501 4.841 4.340 -0.000 0.000 0.264 102 L C 0.785 177.760 176.870 0.174 0.000 1.008 102 L CA -1.194 53.779 54.840 0.222 0.000 0.819 102 L CB 1.857 44.109 42.059 0.323 0.000 1.339 102 L HN -0.042 nan 8.230 nan 0.000 0.420 103 G N 1.853 110.802 108.800 0.249 0.000 2.469 103 G HA2 0.043 4.003 3.960 -0.000 0.000 0.229 103 G HA3 0.043 4.003 3.960 -0.000 0.000 0.229 103 G C -0.072 174.527 174.900 -0.502 0.000 1.222 103 G CA -0.403 44.568 45.100 -0.214 0.000 0.861 103 G HN 0.295 nan 8.290 nan 0.000 0.538 104 I N 2.708 123.020 120.570 -0.431 0.000 2.322 104 I HA 0.048 4.218 4.170 -0.000 0.000 0.292 104 I C 1.824 177.604 176.117 -0.561 0.000 1.060 104 I CA -0.891 60.182 61.300 -0.377 0.000 1.309 104 I CB 0.231 38.096 38.000 -0.225 0.000 1.415 104 I HN 0.738 nan 8.210 nan 0.000 0.492 105 C N 5.841 124.768 119.300 -0.622 0.000 2.467 105 C HA 0.231 4.691 4.460 -0.000 0.000 0.279 105 C C 1.170 176.023 174.990 -0.229 0.000 1.347 105 C CA 0.050 58.742 59.018 -0.544 0.000 1.748 105 C CB -0.489 27.022 27.740 -0.382 0.000 1.977 105 C HN 0.776 nan 8.230 nan 0.000 0.501 106 R N -0.736 119.663 120.500 -0.169 0.000 2.712 106 R HA 0.675 5.015 4.340 -0.000 0.000 0.272 106 R C -1.833 174.412 176.300 -0.092 0.000 1.032 106 R CA -0.656 55.386 56.100 -0.097 0.000 0.874 106 R CB 1.336 31.612 30.300 -0.039 0.000 1.256 106 R HN 0.232 nan 8.270 nan 0.000 0.468 107 I N 1.250 121.776 120.570 -0.073 0.000 2.500 107 I HA 0.360 4.529 4.170 -0.000 0.000 0.286 107 I C -0.646 175.428 176.117 -0.071 0.000 1.063 107 I CA -0.661 60.595 61.300 -0.073 0.000 1.062 107 I CB 1.882 39.843 38.000 -0.064 0.000 1.223 107 I HN 0.510 nan 8.210 nan 0.000 0.435 108 C N 4.141 123.402 119.300 -0.065 0.000 2.401 108 C HA 0.458 4.917 4.460 -0.000 0.000 0.356 108 C C 0.259 175.222 174.990 -0.046 0.000 1.192 108 C CA -0.955 58.030 59.018 -0.054 0.000 2.028 108 C CB 1.568 29.291 27.740 -0.029 0.000 2.344 108 C HN 0.605 nan 8.230 nan 0.000 0.525 109 K N 1.051 121.429 120.400 -0.037 0.000 2.339 109 K HA 0.157 4.477 4.320 -0.000 0.000 0.286 109 K C -0.623 176.044 176.600 0.111 0.000 1.050 109 K CA 0.405 56.689 56.287 -0.004 0.000 0.956 109 K CB 0.076 32.558 32.500 -0.030 0.000 0.990 109 K HN 0.769 nan 8.250 nan 0.000 0.475 110 Y N 2.459 122.733 120.300 -0.044 0.000 2.726 110 Y HA 0.283 4.833 4.550 -0.000 0.000 0.367 110 Y C 0.208 176.100 175.900 -0.013 0.000 1.038 110 Y CA -0.619 57.465 58.100 -0.025 0.000 1.174 110 Y CB 0.232 38.670 38.460 -0.036 0.000 1.265 110 Y HN 0.861 nan 8.280 nan 0.000 0.622 111 G N 3.012 111.862 108.800 0.084 0.000 3.138 111 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.685 111 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.685 111 G C -0.965 173.926 174.900 -0.014 0.000 0.995 111 G CA -0.351 44.739 45.100 -0.017 0.000 0.849 111 G HN 0.703 nan 8.290 nan 0.000 0.537 112 D N 2.302 122.714 120.400 0.021 0.000 2.342 112 D HA 0.444 5.084 4.640 -0.000 0.000 0.260 112 D C 1.277 177.590 176.300 0.022 0.000 1.278 112 D CA 1.156 55.185 54.000 0.048 0.000 0.910 112 D CB 0.387 41.252 40.800 0.109 0.000 1.079 112 D HN 0.612 nan 8.370 nan 0.000 0.496 113 D N 1.394 121.796 120.400 0.003 0.000 3.432 113 D HA -0.082 4.558 4.640 -0.000 0.000 0.545 113 D C -0.253 176.024 176.300 -0.039 0.000 0.501 113 D CA -0.212 53.777 54.000 -0.018 0.000 1.001 113 D CB -0.312 40.455 40.800 -0.056 0.000 1.479 113 D HN 0.307 nan 8.370 nan 0.000 0.251 114 K N 0.240 120.609 120.400 -0.052 0.000 2.509 114 K HA 0.792 5.111 4.320 -0.000 0.000 0.266 114 K C -1.124 175.486 176.600 0.016 0.000 0.987 114 K CA -0.746 55.516 56.287 -0.042 0.000 0.868 114 K CB 2.892 35.326 32.500 -0.111 0.000 1.421 114 K HN -0.085 nan 8.250 nan 0.000 0.444 115 L N 1.499 122.734 121.223 0.021 0.000 2.415 115 L HA 0.604 4.944 4.340 -0.000 0.000 0.256 115 L C -1.049 175.835 176.870 0.023 0.000 1.010 115 L CA -1.048 53.796 54.840 0.008 0.000 0.826 115 L CB 2.130 44.130 42.059 -0.097 0.000 1.405 115 L HN 0.487 nan 8.230 nan 0.000 0.410 116 I N 1.134 121.692 120.570 -0.020 0.000 2.436 116 I HA 0.594 4.763 4.170 -0.000 0.000 0.289 116 I C -0.160 175.896 176.117 -0.101 0.000 1.010 116 I CA -0.413 60.834 61.300 -0.087 0.000 1.098 116 I CB 2.097 39.992 38.000 -0.175 0.000 1.266 116 I HN 0.656 nan 8.210 nan 0.000 0.434 117 A N 5.074 127.827 122.820 -0.110 0.000 2.294 117 A HA 0.959 5.279 4.320 -0.000 0.000 0.330 117 A C -0.664 176.855 177.584 -0.109 0.000 1.133 117 A CA -0.506 51.468 52.037 -0.105 0.000 0.836 117 A CB 1.490 20.431 19.000 -0.099 0.000 1.190 117 A HN 0.802 nan 8.150 nan 0.000 0.492 118 A N 0.916 123.673 122.820 -0.105 0.000 2.437 118 A HA 0.683 5.003 4.320 -0.000 0.000 0.293 118 A C -0.208 177.309 177.584 -0.111 0.000 1.038 118 A CA 0.105 52.087 52.037 -0.092 0.000 0.708 118 A CB 0.959 19.920 19.000 -0.065 0.000 1.251 118 A HN 1.929 nan 8.150 nan 0.000 0.409 119 S N 1.526 117.181 115.700 -0.076 0.000 2.549 119 S HA 0.512 4.982 4.470 -0.000 0.000 0.297 119 S C 0.473 175.112 174.600 0.065 0.000 1.115 119 S CA -0.620 57.538 58.200 -0.070 0.000 1.059 119 S CB 0.667 63.852 63.200 -0.026 0.000 1.046 119 S HN 0.713 nan 8.310 nan 0.000 0.506 120 W N 2.003 123.337 121.300 0.057 0.000 2.313 120 W HA -0.111 4.549 4.660 -0.000 0.000 0.293 120 W C 1.207 177.742 176.519 0.026 0.000 1.216 120 W CA 1.801 59.200 57.345 0.090 0.000 1.223 120 W CB -0.804 28.749 29.460 0.155 0.000 1.138 120 W HN 0.903 nan 8.180 nan 0.000 0.535 121 D N -0.914 119.632 120.400 0.243 0.000 2.400 121 D HA 0.144 4.784 4.640 -0.000 0.000 0.243 121 D C 1.509 177.843 176.300 0.057 0.000 1.184 121 D CA 0.801 54.876 54.000 0.124 0.000 0.853 121 D CB -0.749 40.112 40.800 0.102 0.000 0.944 121 D HN 0.197 nan 8.370 nan 0.000 0.501 122 G N 0.315 109.141 108.800 0.044 0.000 2.147 122 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 122 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 122 G C -0.101 174.793 174.900 -0.010 0.000 1.005 122 G CA -0.053 45.051 45.100 0.006 0.000 0.713 122 G HN 0.416 nan 8.290 nan 0.000 0.515 123 L N 0.157 121.371 121.223 -0.014 0.000 2.309 123 L HA 0.656 4.996 4.340 -0.000 0.000 0.282 123 L C 0.476 177.302 176.870 -0.073 0.000 1.036 123 L CA -0.674 54.140 54.840 -0.043 0.000 0.806 123 L CB 1.584 43.623 42.059 -0.035 0.000 1.220 123 L HN 0.081 nan 8.230 nan 0.000 0.429 124 I N 3.034 123.537 120.570 -0.113 0.000 2.439 124 I HA 0.309 4.479 4.170 -0.000 0.000 0.285 124 I C -0.540 175.481 176.117 -0.160 0.000 1.021 124 I CA -0.414 60.791 61.300 -0.159 0.000 1.091 124 I CB 2.110 39.958 38.000 -0.254 0.000 1.242 124 I HN 0.596 nan 8.210 nan 0.000 0.439 125 E N 5.056 125.174 120.200 -0.138 0.000 2.288 125 E HA 0.546 4.896 4.350 -0.000 0.000 0.268 125 E C -1.337 175.201 176.600 -0.104 0.000 0.885 125 E CA -0.849 55.480 56.400 -0.117 0.000 0.767 125 E CB 3.460 33.104 29.700 -0.093 0.000 1.220 125 E HN 0.171 nan 8.360 nan 0.000 0.427 126 V N 3.655 123.526 119.914 -0.071 0.000 2.347 126 V HA 0.290 4.410 4.120 -0.000 0.000 0.280 126 V C -0.265 175.820 176.094 -0.016 0.000 1.021 126 V CA -0.503 61.795 62.300 -0.004 0.000 0.847 126 V CB 0.848 32.730 31.823 0.100 0.000 0.990 126 V HN 0.572 nan 8.190 nan 0.000 0.444 127 I N 4.354 124.880 120.570 -0.073 0.000 2.269 127 I HA 0.252 4.422 4.170 -0.000 0.000 0.293 127 I C -0.110 175.954 176.117 -0.088 0.000 1.106 127 I CA 0.048 61.250 61.300 -0.163 0.000 1.248 127 I CB 0.479 38.204 38.000 -0.459 0.000 1.444 127 I HN 0.558 nan 8.210 nan 0.000 0.497 128 D N 8.429 128.856 120.400 0.044 0.000 2.514 128 D HA 0.283 4.923 4.640 -0.000 0.000 0.267 128 D C -1.727 174.594 176.300 0.035 0.000 1.165 128 D CA -2.119 51.920 54.000 0.064 0.000 0.958 128 D CB 1.200 42.112 40.800 0.187 0.000 0.992 128 D HN 0.132 nan 8.370 nan 0.000 0.506 129 P HA -0.180 nan 4.420 nan 0.000 0.216 129 P C 1.276 178.561 177.300 -0.025 0.000 1.153 129 P CA 1.147 64.270 63.100 0.039 0.000 0.858 129 P CB 0.225 31.983 31.700 0.096 0.000 0.789 130 R N -0.825 119.639 120.500 -0.059 0.000 2.134 130 R HA -0.171 4.169 4.340 -0.000 0.000 0.248 130 R C 1.534 177.726 176.300 -0.182 0.000 1.143 130 R CA 1.721 57.761 56.100 -0.100 0.000 0.957 130 R CB -0.800 29.437 30.300 -0.106 0.000 0.867 130 R HN 0.332 nan 8.270 nan 0.000 0.441 131 N N -1.594 116.895 118.700 -0.351 0.000 2.273 131 N HA 0.021 4.761 4.740 -0.000 0.000 0.192 131 N C 0.152 175.259 175.510 -0.671 0.000 1.132 131 N CA 0.610 53.300 53.050 -0.601 0.000 0.887 131 N CB 0.718 38.633 38.487 -0.953 0.000 1.048 131 N HN 0.240 nan 8.380 nan 0.000 0.490 132 Y N 0.209 120.507 120.300 -0.003 0.000 2.707 132 Y HA 0.401 4.951 4.550 -0.001 0.000 0.249 132 Y C 1.622 177.528 175.900 0.010 0.000 1.166 132 Y CA -0.536 57.565 58.100 0.000 0.000 1.184 132 Y CB 0.169 38.625 38.460 -0.007 0.000 1.240 132 Y HN -0.042 nan 8.280 nan 0.000 0.547 133 G N 1.177 110.032 108.800 0.091 0.000 2.672 133 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.324 133 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.324 133 G C 0.039 175.009 174.900 0.116 0.000 1.286 133 G CA 0.994 46.146 45.100 0.087 0.000 1.004 133 G HN 0.303 nan 8.290 nan 0.000 0.548 134 D N 2.142 122.608 120.400 0.110 0.000 3.071 134 D HA 0.483 5.123 4.640 -0.000 0.000 0.259 134 D C 0.606 176.963 176.300 0.095 0.000 1.331 134 D CA 0.796 54.870 54.000 0.125 0.000 0.861 134 D CB 0.073 40.942 40.800 0.116 0.000 1.059 134 D HN 0.800 nan 8.370 nan 0.000 0.486 135 G N 0.183 109.036 108.800 0.088 0.000 3.114 135 G HA2 0.314 4.274 3.960 -0.000 0.000 0.320 135 G HA3 0.314 4.274 3.960 -0.000 0.000 0.320 135 G C 0.117 175.029 174.900 0.019 0.000 1.453 135 G CA -0.387 44.743 45.100 0.051 0.000 1.084 135 G HN 0.058 nan 8.290 nan 0.000 0.516 136 V N 2.721 122.634 119.914 -0.001 0.000 2.681 136 V HA -0.107 4.013 4.120 -0.000 0.000 0.306 136 V C 0.663 176.713 176.094 -0.073 0.000 1.077 136 V CA 0.324 62.601 62.300 -0.037 0.000 1.224 136 V CB 0.742 32.541 31.823 -0.041 0.000 0.879 136 V HN 0.628 nan 8.190 nan 0.000 0.494 137 I N 6.274 126.782 120.570 -0.103 0.000 2.312 137 I HA 0.528 4.697 4.170 -0.000 0.000 0.291 137 I C 0.663 176.704 176.117 -0.127 0.000 1.031 137 I CA -0.143 61.054 61.300 -0.171 0.000 1.293 137 I CB 0.964 38.794 38.000 -0.283 0.000 1.403 137 I HN 0.694 nan 8.210 nan 0.000 0.484 138 A N 6.680 129.430 122.820 -0.117 0.000 2.444 138 A HA 0.385 4.705 4.320 -0.000 0.000 0.287 138 A C 0.731 178.251 177.584 -0.107 0.000 1.195 138 A CA -0.197 51.781 52.037 -0.098 0.000 0.858 138 A CB 0.017 18.971 19.000 -0.078 0.000 1.117 138 A HN 0.732 nan 8.150 nan 0.000 0.521 139 V N 2.623 122.465 119.914 -0.119 0.000 2.690 139 V HA 0.115 4.235 4.120 -0.000 0.000 0.240 139 V C 0.719 176.728 176.094 -0.141 0.000 1.078 139 V CA 1.237 63.459 62.300 -0.128 0.000 1.102 139 V CB -0.163 31.572 31.823 -0.148 0.000 0.800 139 V HN 0.679 nan 8.190 nan 0.000 0.479 140 K N 1.390 121.688 120.400 -0.171 0.000 2.328 140 K HA 0.514 4.833 4.320 -0.000 0.000 0.246 140 K C -1.144 175.397 176.600 -0.099 0.000 0.955 140 K CA -0.487 55.703 56.287 -0.162 0.000 0.817 140 K CB 1.893 34.205 32.500 -0.312 0.000 1.208 140 K HN 0.056 nan 8.250 nan 0.000 0.432 141 N N 2.783 121.451 118.700 -0.053 0.000 2.571 141 N HA 0.212 4.952 4.740 -0.000 0.000 0.286 141 N C 0.410 175.915 175.510 -0.009 0.000 1.138 141 N CA -0.156 52.875 53.050 -0.031 0.000 0.859 141 N CB 0.929 39.398 38.487 -0.030 0.000 1.414 141 N HN 0.459 nan 8.380 nan 0.000 0.529 142 L N 1.549 122.772 121.223 -0.000 0.000 2.027 142 L HA 0.027 4.366 4.340 -0.000 0.000 0.206 142 L C 0.767 177.632 176.870 -0.008 0.000 1.074 142 L CA 0.864 55.707 54.840 0.005 0.000 0.745 142 L CB -0.102 41.958 42.059 0.001 0.000 0.898 142 L HN 0.395 nan 8.230 nan 0.000 0.433 143 N N 0.190 118.884 118.700 -0.010 0.000 2.597 143 N HA 0.003 4.743 4.740 -0.000 0.000 0.269 143 N C 1.206 176.710 175.510 -0.010 0.000 1.204 143 N CA 0.272 53.316 53.050 -0.011 0.000 0.947 143 N CB 0.318 38.801 38.487 -0.007 0.000 1.258 143 N HN 0.241 nan 8.380 nan 0.000 0.508 144 S N -0.863 114.830 115.700 -0.011 0.000 2.607 144 S HA 0.106 4.576 4.470 -0.000 0.000 0.224 144 S C 0.926 175.519 174.600 -0.012 0.000 0.969 144 S CA 0.252 58.444 58.200 -0.012 0.000 0.927 144 S CB 0.193 63.385 63.200 -0.013 0.000 0.772 144 S HN 0.179 nan 8.310 nan 0.000 0.533 145 N N 1.544 120.237 118.700 -0.012 0.000 2.232 145 N HA 0.196 4.936 4.740 -0.000 0.000 0.240 145 N C -0.852 174.650 175.510 -0.012 0.000 1.307 145 N CA -0.007 53.035 53.050 -0.013 0.000 0.859 145 N CB 0.746 39.224 38.487 -0.014 0.000 1.260 145 N HN 0.761 nan 8.380 nan 0.000 0.501 146 N N -1.707 116.987 118.700 -0.011 0.000 2.629 146 N HA 0.313 5.053 4.740 -0.000 0.000 0.279 146 N C 0.742 176.248 175.510 -0.008 0.000 1.344 146 N CA -0.527 52.517 53.050 -0.011 0.000 0.789 146 N CB 0.587 39.066 38.487 -0.013 0.000 1.508 146 N HN -0.182 nan 8.380 nan 0.000 0.516 147 T N -4.074 110.475 114.554 -0.007 0.000 3.023 147 T HA 0.234 4.583 4.350 -0.000 0.000 0.249 147 T C 0.649 175.347 174.700 -0.003 0.000 1.050 147 T CA 0.454 62.551 62.100 -0.005 0.000 1.088 147 T CB 0.093 68.957 68.868 -0.006 0.000 0.946 147 T HN 0.510 nan 8.240 nan 0.000 0.480 148 K N -0.117 120.280 120.400 -0.005 0.000 2.247 148 K HA 0.592 4.912 4.320 -0.000 0.000 0.264 148 K C 1.362 177.961 176.600 -0.002 0.000 1.034 148 K CA -0.153 56.132 56.287 -0.004 0.000 1.129 148 K CB 1.306 33.802 32.500 -0.007 0.000 1.646 148 K HN -0.116 nan 8.250 nan 0.000 0.738 149 V N 0.476 120.389 119.914 -0.002 0.000 2.227 149 V HA -0.188 3.931 4.120 -0.000 0.000 0.238 149 V C 0.903 176.989 176.094 -0.013 0.000 1.039 149 V CA 2.542 64.842 62.300 -0.000 0.000 0.990 149 V CB -0.562 31.262 31.823 0.002 0.000 0.635 149 V HN 0.998 nan 8.190 nan 0.000 0.453 150 K N -0.473 119.916 120.400 -0.019 0.000 8.640 150 K HA -0.330 3.990 4.320 -0.000 0.000 0.409 150 K C 0.601 177.171 176.600 -0.051 0.000 0.538 150 K CA 2.297 58.566 56.287 -0.030 0.000 1.437 150 K CB -1.481 31.002 32.500 -0.027 0.000 0.799 150 K HN 0.741 nan 8.250 nan 0.000 1.060 151 N N 2.447 121.115 118.700 -0.053 0.000 2.497 151 N HA 0.103 4.843 4.740 -0.000 0.000 0.268 151 N C -0.739 174.711 175.510 -0.101 0.000 1.171 151 N CA -0.038 52.964 53.050 -0.079 0.000 0.948 151 N CB 0.638 39.092 38.487 -0.055 0.000 1.069 151 N HN 0.121 nan 8.380 nan 0.000 0.460 152 K N 2.977 123.250 120.400 -0.212 0.000 2.601 152 K HA 0.354 4.674 4.320 -0.000 0.000 0.249 152 K C -1.187 175.072 176.600 -0.570 0.000 0.966 152 K CA -0.413 55.674 56.287 -0.334 0.000 0.827 152 K CB 1.522 33.759 32.500 -0.438 0.000 1.178 152 K HN 0.507 nan 8.250 nan 0.000 0.437 153 I N 5.002 125.429 120.570 -0.239 0.000 2.312 153 I HA 0.192 4.362 4.170 -0.000 0.000 0.291 153 I C 0.764 176.944 176.117 0.106 0.000 1.031 153 I CA -0.110 61.110 61.300 -0.133 0.000 1.293 153 I CB 0.472 38.469 38.000 -0.004 0.000 1.403 153 I HN 0.614 nan 8.210 nan 0.000 0.484 154 F N 2.960 123.034 119.950 0.207 0.000 2.678 154 F HA 0.108 4.635 4.527 -0.001 0.000 0.291 154 F C 1.273 177.179 175.800 0.176 0.000 1.123 154 F CA -0.014 58.151 58.000 0.276 0.000 1.395 154 F CB 0.779 39.900 39.000 0.202 0.000 1.121 154 F HN 0.450 nan 8.300 nan 0.000 0.592 158 T N -0.631 113.959 114.554 0.060 0.000 2.816 158 T HA 0.838 5.187 4.350 -0.000 0.000 0.299 158 T C -0.844 173.891 174.700 0.058 0.000 1.230 158 T CA -0.827 61.308 62.100 0.058 0.000 1.007 158 T CB 1.774 70.667 68.868 0.042 0.000 1.289 158 T HN 0.726 nan 8.240 nan 0.000 0.508 159 N N -1.461 117.275 118.700 0.060 0.000 3.277 159 N HA 0.331 5.071 4.740 -0.000 0.000 0.278 159 N C 1.107 176.653 175.510 0.060 0.000 1.544 159 N CA -0.203 52.873 53.050 0.044 0.000 0.869 159 N CB 0.464 38.953 38.487 0.005 0.000 1.584 159 N HN 0.718 nan 8.380 nan 0.000 0.564 160 S N -1.095 114.628 115.700 0.038 0.000 2.441 160 S HA -0.194 4.275 4.470 -0.000 0.000 0.242 160 S C 0.880 175.512 174.600 0.055 0.000 1.018 160 S CA 1.862 60.088 58.200 0.043 0.000 0.988 160 S CB -0.908 62.303 63.200 0.018 0.000 0.778 160 S HN 1.219 nan 8.310 nan 0.000 0.498 161 S N -1.373 114.349 115.700 0.037 0.000 2.904 161 S HA 0.458 4.928 4.470 -0.000 0.000 0.260 161 S C -0.014 174.621 174.600 0.058 0.000 1.000 161 S CA -0.893 57.337 58.200 0.049 0.000 1.274 161 S CB 0.378 63.584 63.200 0.009 0.000 1.196 161 S HN 0.393 nan 8.310 nan 0.000 0.678 162 R N 0.722 121.251 120.500 0.047 0.000 2.621 162 R HA 0.639 4.979 4.340 -0.000 0.000 0.284 162 R C -1.897 174.483 176.300 0.134 0.000 0.998 162 R CA -0.521 55.634 56.100 0.091 0.000 0.895 162 R CB 2.238 32.493 30.300 -0.075 0.000 1.195 162 R HN 0.367 nan 8.270 nan 0.000 0.450 163 L N 4.258 125.619 121.223 0.229 0.000 2.346 163 L HA 0.704 5.044 4.340 -0.000 0.000 0.274 163 L C -1.192 175.882 176.870 0.340 0.000 1.007 163 L CA -0.849 54.107 54.840 0.193 0.000 0.818 163 L CB 1.619 43.735 42.059 0.095 0.000 1.284 163 L HN 0.699 nan 8.230 nan 0.000 0.424 164 I N 5.455 126.171 120.570 0.244 0.000 2.611 164 I HA 0.314 4.484 4.170 -0.000 0.000 0.287 164 I C -1.226 174.969 176.117 0.130 0.000 1.184 164 I CA -0.639 60.799 61.300 0.230 0.000 1.054 164 I CB 1.960 40.065 38.000 0.175 0.000 1.257 164 I HN 0.447 nan 8.210 nan 0.000 0.435 165 V N 4.493 124.485 119.914 0.131 0.000 2.472 165 V HA 0.942 5.062 4.120 -0.000 0.000 0.290 165 V C 0.463 176.559 176.094 0.004 0.000 1.037 165 V CA -0.091 62.252 62.300 0.073 0.000 0.908 165 V CB 1.052 32.934 31.823 0.097 0.000 0.985 165 V HN 0.709 nan 8.190 nan 0.000 0.454 169 N N 1.758 120.430 118.700 -0.046 0.000 2.780 169 N HA 0.128 4.867 4.740 -0.000 0.000 0.250 169 N C -0.471 175.020 175.510 -0.032 0.000 1.409 169 N CA 0.831 53.860 53.050 -0.035 0.000 0.965 169 N CB -0.500 37.958 38.487 -0.048 0.000 1.314 169 N HN 0.327 nan 8.380 nan 0.000 0.526 170 S N -0.573 115.121 115.700 -0.011 0.000 3.549 170 S HA -0.244 4.226 4.470 -0.000 0.000 0.366 170 S C 0.026 174.608 174.600 -0.030 0.000 1.012 170 S CA 0.955 59.148 58.200 -0.013 0.000 1.141 170 S CB -1.224 61.956 63.200 -0.034 0.000 0.910 170 S HN 0.773 nan 8.310 nan 0.000 0.471 171 Q N -1.931 117.842 119.800 -0.045 0.000 2.544 171 Q HA 0.872 5.212 4.340 -0.000 0.000 0.291 171 Q C -0.989 174.949 176.000 -0.104 0.000 1.068 171 Q CA -1.149 54.611 55.803 -0.071 0.000 0.785 171 Q CB 1.823 30.517 28.738 -0.074 0.000 1.481 171 Q HN 0.122 nan 8.270 nan 0.000 0.430 172 V N 0.102 119.929 119.914 -0.144 0.000 3.040 172 V HA 0.523 4.642 4.120 -0.000 0.000 0.312 172 V C -1.251 174.736 176.094 -0.179 0.000 1.115 172 V CA -0.705 61.481 62.300 -0.190 0.000 0.998 172 V CB 2.092 33.693 31.823 -0.370 0.000 1.042 172 V HN 0.835 nan 8.190 nan 0.000 0.433 173 Q N 3.053 122.755 119.800 -0.163 0.000 2.295 173 Q HA 0.334 4.673 4.340 -0.000 0.000 0.259 173 Q C -1.643 174.193 176.000 -0.272 0.000 0.966 173 Q CA -0.590 55.048 55.803 -0.275 0.000 0.763 173 Q CB 1.598 30.148 28.738 -0.314 0.000 1.283 173 Q HN 0.843 nan 8.270 nan 0.000 0.445 174 W N 3.969 125.046 121.300 -0.371 0.000 2.509 174 W HA 0.713 5.373 4.660 -0.001 0.000 0.351 174 W C -1.715 174.537 176.519 -0.444 0.000 1.107 174 W CA -0.754 56.477 57.345 -0.189 0.000 1.264 174 W CB 0.325 29.858 29.460 0.122 0.000 1.312 174 W HN 0.437 nan 8.180 nan 0.000 0.608 175 F N 0.535 120.626 119.950 0.236 0.000 2.654 175 F HA 0.545 5.072 4.527 -0.000 0.000 0.334 175 F C 0.296 176.269 175.800 0.288 0.000 1.078 175 F CA -1.681 56.345 58.000 0.043 0.000 0.986 175 F CB 1.223 40.207 39.000 -0.026 0.000 1.362 175 F HN 0.268 nan 8.300 nan 0.000 0.498 176 R N 1.282 122.004 120.500 0.370 0.000 2.368 176 R HA 0.699 5.039 4.340 -0.000 0.000 0.302 176 R C -1.744 174.685 176.300 0.215 0.000 1.002 176 R CA -0.354 55.932 56.100 0.311 0.000 0.929 176 R CB 0.634 31.070 30.300 0.228 0.000 1.073 176 R HN 0.694 nan 8.270 nan 0.000 0.464 177 L N 6.307 127.644 121.223 0.190 0.000 2.362 177 L HA 0.531 4.871 4.340 -0.000 0.000 0.275 177 L C -1.821 175.152 176.870 0.171 0.000 0.998 177 L CA -2.330 52.625 54.840 0.191 0.000 0.820 177 L CB 2.060 44.239 42.059 0.200 0.000 1.270 177 L HN 0.639 nan 8.230 nan 0.000 0.415 178 P HA 0.022 nan 4.420 nan 0.000 0.271 178 P C 0.502 177.922 177.300 0.199 0.000 1.238 178 P CA -0.263 62.986 63.100 0.247 0.000 0.794 178 P CB 1.091 32.879 31.700 0.145 0.000 0.959 179 L N -0.606 120.748 121.223 0.217 0.000 2.610 179 L HA 0.017 4.356 4.340 -0.000 0.000 0.232 179 L C 1.949 178.872 176.870 0.089 0.000 1.149 179 L CA -0.081 54.825 54.840 0.110 0.000 0.872 179 L CB -0.697 41.393 42.059 0.052 0.000 0.992 179 L HN 0.454 nan 8.230 nan 0.000 0.447 185 G N 0.084 108.739 108.800 -0.241 0.000 2.708 185 G HA2 0.586 4.545 3.960 -0.000 0.000 0.289 185 G HA3 0.586 4.545 3.960 -0.000 0.000 0.289 185 G C -1.411 172.994 174.900 -0.826 0.000 1.416 185 G CA 0.113 44.723 45.100 -0.818 0.000 0.829 185 G HN 0.510 nan 8.290 nan 0.000 0.480 186 T N -2.029 111.846 114.554 -1.132 0.000 2.926 186 T HA 0.765 5.115 4.350 -0.000 0.000 0.289 186 T C -0.615 173.714 174.700 -0.618 0.000 1.054 186 T CA -0.729 60.931 62.100 -0.734 0.000 1.015 186 T CB 1.552 70.082 68.868 -0.563 0.000 1.167 186 T HN 0.433 nan 8.240 nan 0.000 0.526 187 I N 1.677 122.052 120.570 -0.324 0.000 2.404 187 I HA 0.515 4.685 4.170 -0.000 0.000 0.293 187 I C 0.197 176.261 176.117 -0.089 0.000 0.992 187 I CA -0.716 60.458 61.300 -0.209 0.000 1.149 187 I CB 1.843 39.740 38.000 -0.172 0.000 1.315 187 I HN 0.761 nan 8.210 nan 0.000 0.446 188 E N 4.042 124.212 120.200 -0.050 0.000 2.431 188 E HA 0.418 4.768 4.350 -0.000 0.000 0.268 188 E C -0.927 175.664 176.600 -0.016 0.000 0.953 188 E CA -0.938 55.469 56.400 0.012 0.000 0.810 188 E CB 1.882 31.642 29.700 0.100 0.000 1.369 188 E HN 0.405 nan 8.360 nan 0.000 0.440 189 E N 0.363 120.580 120.200 0.028 0.000 2.351 189 E HA 0.131 4.480 4.350 -0.000 0.000 0.255 189 E C 0.432 177.066 176.600 0.056 0.000 1.188 189 E CA 0.199 56.609 56.400 0.017 0.000 0.940 189 E CB 1.221 30.930 29.700 0.015 0.000 1.094 189 E HN 0.553 nan 8.360 nan 0.000 0.474 190 S N -1.374 114.345 115.700 0.031 0.000 2.540 190 S HA 0.220 4.690 4.470 -0.000 0.000 0.222 190 S C 1.256 175.871 174.600 0.025 0.000 1.008 190 S CA 0.371 58.608 58.200 0.062 0.000 0.939 190 S CB 0.536 63.738 63.200 0.003 0.000 0.865 190 S HN 0.735 nan 8.310 nan 0.000 0.499 191 G N 1.263 110.056 108.800 -0.011 0.000 2.155 191 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.257 191 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.257 191 G C -0.135 174.727 174.900 -0.063 0.000 0.983 191 G CA 0.696 45.763 45.100 -0.054 0.000 0.676 191 G HN 0.559 nan 8.290 nan 0.000 0.528 192 L N -1.181 120.015 121.223 -0.044 0.000 2.322 192 L HA 0.620 4.959 4.340 -0.000 0.000 0.269 192 L C 1.396 178.231 176.870 -0.058 0.000 1.012 192 L CA -0.657 54.162 54.840 -0.036 0.000 0.815 192 L CB 1.675 43.730 42.059 -0.007 0.000 1.295 192 L HN 0.073 nan 8.230 nan 0.000 0.438 193 K N 0.521 120.874 120.400 -0.079 0.000 2.214 193 K HA 0.111 4.430 4.320 -0.000 0.000 0.201 193 K C -0.028 176.320 176.600 -0.420 0.000 1.049 193 K CA 0.437 56.570 56.287 -0.258 0.000 0.978 193 K CB 0.280 32.590 32.500 -0.317 0.000 0.842 193 K HN 0.401 nan 8.250 nan 0.000 0.474 194 Y N 0.913 121.208 120.300 -0.009 0.000 2.612 194 Y HA 0.243 4.793 4.550 -0.000 0.000 0.334 194 Y C 0.117 176.023 175.900 0.010 0.000 1.227 194 Y CA -0.862 57.236 58.100 -0.003 0.000 1.356 194 Y CB 0.173 38.627 38.460 -0.009 0.000 1.534 194 Y HN -0.068 nan 8.280 nan 0.000 0.576 195 Q N 2.155 122.079 119.800 0.206 0.000 2.311 195 Q HA 0.208 4.548 4.340 -0.000 0.000 0.272 195 Q C -0.691 175.390 176.000 0.135 0.000 1.012 195 Q CA -0.044 55.851 55.803 0.153 0.000 0.891 195 Q CB 0.145 28.960 28.738 0.127 0.000 1.201 195 Q HN 0.528 nan 8.270 nan 0.000 0.391 196 I N 2.050 122.711 120.570 0.151 0.000 2.496 196 I HA 0.249 4.419 4.170 -0.000 0.000 0.285 196 I C 0.520 176.725 176.117 0.147 0.000 1.080 196 I CA -0.393 60.982 61.300 0.125 0.000 1.404 196 I CB 1.038 39.100 38.000 0.102 0.000 1.403 196 I HN 0.548 nan 8.210 nan 0.000 0.539 197 R N 3.285 123.844 120.500 0.098 0.000 2.066 197 R HA 0.163 4.502 4.340 -0.000 0.000 0.224 197 R C -0.220 176.156 176.300 0.126 0.000 1.122 197 R CA 0.865 57.022 56.100 0.096 0.000 0.974 197 R CB -0.357 29.984 30.300 0.067 0.000 0.871 197 R HN 0.847 nan 8.270 nan 0.000 0.435 198 D N -1.307 119.155 120.400 0.104 0.000 2.753 198 D HA 0.241 4.881 4.640 -0.000 0.000 0.224 198 D C -1.700 174.655 176.300 0.092 0.000 1.213 198 D CA -0.444 53.620 54.000 0.106 0.000 0.833 198 D CB 2.356 43.215 40.800 0.097 0.000 1.607 198 D HN -0.195 nan 8.370 nan 0.000 0.463 199 V N 1.165 121.138 119.914 0.099 0.000 2.815 199 V HA 0.941 5.061 4.120 -0.000 0.000 0.314 199 V C -1.324 174.859 176.094 0.148 0.000 1.064 199 V CA -0.326 62.036 62.300 0.103 0.000 0.952 199 V CB 1.595 33.452 31.823 0.057 0.000 1.020 199 V HN 0.790 nan 8.190 nan 0.000 0.439 200 A N 6.409 129.355 122.820 0.211 0.000 2.530 200 A HA 0.642 4.962 4.320 -0.000 0.000 0.279 200 A C -0.954 176.814 177.584 0.306 0.000 1.109 200 A CA -0.554 51.666 52.037 0.305 0.000 0.763 200 A CB 0.720 19.996 19.000 0.460 0.000 1.257 200 A HN 0.878 nan 8.150 nan 0.000 0.424 201 L N 2.884 124.225 121.223 0.198 0.000 2.490 201 L HA 0.132 4.472 4.340 -0.000 0.000 0.274 201 L C 0.300 177.111 176.870 -0.097 0.000 1.201 201 L CA 0.128 55.050 54.840 0.137 0.000 0.869 201 L CB 0.322 42.450 42.059 0.116 0.000 1.123 201 L HN 0.569 nan 8.230 nan 0.000 0.484 202 L N 3.623 124.739 121.223 -0.177 0.000 2.466 202 L HA 0.292 4.632 4.340 -0.000 0.000 0.257 202 L C -1.906 174.760 176.870 -0.340 0.000 1.189 202 L CA -1.941 52.599 54.840 -0.500 0.000 0.813 202 L CB -0.222 41.700 42.059 -0.229 0.000 1.118 202 L HN 0.371 nan 8.230 nan 0.000 0.471 203 P HA -0.074 nan 4.420 nan 0.000 0.269 203 P C 0.287 177.528 177.300 -0.099 0.000 1.200 203 P CA 0.183 63.181 63.100 -0.170 0.000 0.779 203 P CB 0.517 32.155 31.700 -0.105 0.000 0.841 204 K N 1.505 121.860 120.400 -0.073 0.000 1.977 204 K HA -0.273 4.047 4.320 -0.000 0.000 0.218 204 K C 1.760 178.325 176.600 -0.058 0.000 1.051 204 K CA 2.285 58.526 56.287 -0.076 0.000 0.953 204 K CB -0.457 32.010 32.500 -0.056 0.000 0.727 204 K HN 0.457 nan 8.250 nan 0.000 0.445 205 E N 0.828 121.011 120.200 -0.029 0.000 2.181 205 E HA -0.300 4.050 4.350 -0.000 0.000 0.225 205 E C 2.015 178.621 176.600 0.010 0.000 1.073 205 E CA 2.297 58.692 56.400 -0.008 0.000 0.916 205 E CB -0.539 29.166 29.700 0.007 0.000 0.793 205 E HN 0.446 nan 8.360 nan 0.000 0.472 206 Q N -0.117 119.707 119.800 0.040 0.000 2.119 206 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 206 Q C -0.242 175.856 176.000 0.162 0.000 0.972 206 Q CA 0.964 56.838 55.803 0.119 0.000 0.847 206 Q CB 0.143 28.999 28.738 0.197 0.000 0.903 206 Q HN 0.146 nan 8.270 nan 0.000 0.433 207 E N -0.484 119.757 120.200 0.068 0.000 2.267 207 E HA -0.131 4.219 4.350 -0.000 0.000 0.229 207 E C -0.273 176.507 176.600 0.299 0.000 1.193 207 E CA 0.921 57.326 56.400 0.009 0.000 0.695 207 E CB -1.845 27.830 29.700 -0.042 0.000 1.219 207 E HN 0.491 nan 8.360 nan 0.000 0.391 208 G N -0.093 108.843 108.800 0.226 0.000 2.870 208 G HA2 0.791 4.751 3.960 -0.000 0.000 0.299 208 G HA3 0.791 4.751 3.960 -0.000 0.000 0.299 208 G C -1.315 173.616 174.900 0.053 0.000 1.324 208 G CA -0.225 44.876 45.100 0.002 0.000 0.808 208 G HN 0.318 nan 8.290 nan 0.000 0.535 209 Y N -2.538 117.608 120.300 -0.256 0.000 2.558 209 Y HA 0.819 5.369 4.550 -0.000 0.000 0.333 209 Y C -0.449 175.328 175.900 -0.205 0.000 1.125 209 Y CA -1.683 56.328 58.100 -0.149 0.000 1.039 209 Y CB 1.171 39.546 38.460 -0.143 0.000 1.331 209 Y HN 1.006 nan 8.280 nan 0.000 0.456 210 A N 1.579 124.478 122.820 0.133 0.000 2.342 210 A HA 0.830 5.150 4.320 -0.000 0.000 0.323 210 A C -1.249 176.386 177.584 0.085 0.000 1.125 210 A CA -0.638 51.415 52.037 0.026 0.000 0.785 210 A CB 0.798 19.848 19.000 0.084 0.000 1.221 210 A HN 0.954 nan 8.150 nan 0.000 0.463 211 C N 1.654 120.952 119.300 -0.004 0.000 2.455 211 C HA 0.780 5.240 4.460 -0.000 0.000 0.320 211 C C 0.670 175.624 174.990 -0.060 0.000 1.226 211 C CA -0.641 58.381 59.018 0.007 0.000 1.569 211 C CB 1.220 28.977 27.740 0.027 0.000 2.200 211 C HN 0.959 nan 8.230 nan 0.000 0.491 212 S N 1.825 117.514 115.700 -0.018 0.000 2.617 212 S HA 0.825 5.294 4.470 -0.000 0.000 0.283 212 S C -0.271 174.330 174.600 0.003 0.000 1.189 212 S CA -0.465 57.715 58.200 -0.033 0.000 1.036 212 S CB 1.363 64.566 63.200 0.006 0.000 1.014 212 S HN 0.980 nan 8.310 nan 0.000 0.522 213 S N 0.644 116.344 115.700 -0.000 0.000 2.648 213 S HA 0.493 4.963 4.470 -0.000 0.000 0.305 213 S C 0.999 175.617 174.600 0.030 0.000 1.094 213 S CA -0.991 57.232 58.200 0.039 0.000 0.983 213 S CB 0.562 63.802 63.200 0.065 0.000 1.101 213 S HN 1.012 nan 8.310 nan 0.000 0.514 214 I N -1.290 119.300 120.570 0.032 0.000 3.334 214 I HA 0.035 4.205 4.170 -0.000 0.000 0.282 214 I C 1.086 177.149 176.117 -0.090 0.000 1.313 214 I CA 1.034 62.319 61.300 -0.025 0.000 1.396 214 I CB -0.520 37.458 38.000 -0.037 0.000 1.054 214 I HN 0.793 nan 8.210 nan 0.000 0.495 215 D N 1.029 121.378 120.400 -0.085 0.000 2.369 215 D HA 0.109 4.749 4.640 -0.000 0.000 0.211 215 D C 1.438 177.733 176.300 -0.009 0.000 1.077 215 D CA 0.643 54.555 54.000 -0.148 0.000 0.842 215 D CB 0.766 41.387 40.800 -0.299 0.000 0.947 215 D HN 0.469 nan 8.370 nan 0.000 0.509 216 G N 1.038 109.853 108.800 0.025 0.000 2.135 216 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.183 216 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.183 216 G C 0.017 174.957 174.900 0.066 0.000 1.004 216 G CA -0.424 44.723 45.100 0.078 0.000 0.677 216 G HN 0.359 nan 8.290 nan 0.000 0.512 217 R N -1.103 119.395 120.500 -0.002 0.000 2.892 217 R HA 0.812 5.152 4.340 -0.000 0.000 0.265 217 R C -0.887 175.271 176.300 -0.236 0.000 1.025 217 R CA -0.902 55.136 56.100 -0.104 0.000 0.982 217 R CB 2.495 32.746 30.300 -0.081 0.000 1.185 217 R HN 0.100 nan 8.270 nan 0.000 0.484 218 V N 0.624 120.208 119.914 -0.550 0.000 2.735 218 V HA 0.696 4.816 4.120 -0.000 0.000 0.310 218 V C -0.898 174.689 176.094 -0.844 0.000 1.061 218 V CA -0.725 61.165 62.300 -0.683 0.000 0.913 218 V CB 1.898 33.208 31.823 -0.854 0.000 1.005 218 V HN 0.937 nan 8.190 nan 0.000 0.428 219 A N 4.013 126.507 122.820 -0.542 0.000 2.356 219 A HA 0.874 5.194 4.320 -0.000 0.000 0.310 219 A C -1.064 176.209 177.584 -0.520 0.000 1.075 219 A CA -0.533 51.199 52.037 -0.508 0.000 0.746 219 A CB 1.748 20.570 19.000 -0.296 0.000 1.221 219 A HN 0.652 nan 8.150 nan 0.000 0.443 220 V N 1.970 121.420 119.914 -0.774 0.000 2.472 220 V HA 0.586 4.706 4.120 -0.000 0.000 0.290 220 V C 0.055 175.683 176.094 -0.777 0.000 1.037 220 V CA -0.278 61.526 62.300 -0.827 0.000 0.908 220 V CB 1.320 32.466 31.823 -1.129 0.000 0.985 220 V HN 1.030 nan 8.190 nan 0.000 0.454 221 E N 2.271 121.874 120.200 -0.996 0.000 2.410 221 E HA 0.748 5.097 4.350 -0.000 0.000 0.269 221 E C -1.819 173.993 176.600 -1.314 0.000 0.937 221 E CA -0.508 55.334 56.400 -0.930 0.000 0.793 221 E CB 2.298 31.408 29.700 -0.984 0.000 1.314 221 E HN 0.449 nan 8.360 nan 0.000 0.447 222 F N 1.261 120.922 119.950 -0.482 0.000 2.539 222 F HA 0.444 4.970 4.527 -0.000 0.000 0.318 222 F C -0.566 175.135 175.800 -0.165 0.000 1.135 222 F CA -0.813 57.027 58.000 -0.266 0.000 0.915 222 F CB 0.901 39.852 39.000 -0.082 0.000 1.176 222 F HN 0.334 nan 8.300 nan 0.000 0.440 223 F N 2.336 122.269 119.950 -0.028 0.000 2.642 223 F HA -0.024 4.503 4.527 -0.000 0.000 0.371 223 F C 1.280 177.111 175.800 0.052 0.000 1.120 223 F CA 0.357 58.340 58.000 -0.027 0.000 1.331 223 F CB 0.330 39.189 39.000 -0.235 0.000 1.044 223 F HN 0.448 nan 8.300 nan 0.000 0.594 224 D N 1.909 122.454 120.400 0.241 0.000 2.722 224 D HA 0.059 4.698 4.640 -0.000 0.000 0.239 224 D C -0.143 176.261 176.300 0.172 0.000 1.249 224 D CA 0.149 54.257 54.000 0.178 0.000 0.830 224 D CB -0.199 40.687 40.800 0.142 0.000 1.025 224 D HN 0.546 nan 8.370 nan 0.000 0.486 233 S N 1.346 117.028 115.700 -0.030 0.000 2.386 233 S HA 0.449 4.919 4.470 -0.000 0.000 0.152 233 S C -0.993 173.617 174.600 0.016 0.000 1.511 233 S CA -0.508 57.704 58.200 0.019 0.000 1.246 233 S CB 0.126 63.347 63.200 0.036 0.000 1.338 233 S HN 0.397 nan 8.310 nan 0.000 0.409 234 K N 2.503 122.867 120.400 -0.060 0.000 2.827 234 K HA 0.249 4.569 4.320 -0.000 0.000 0.222 234 K C 0.371 177.230 176.600 0.432 0.000 1.114 234 K CA -0.313 55.959 56.287 -0.025 0.000 1.206 234 K CB 0.262 32.475 32.500 -0.477 0.000 1.035 234 K HN 0.387 nan 8.250 nan 0.000 0.464 235 R N 1.165 121.887 120.500 0.370 0.000 2.582 235 R HA 0.374 4.714 4.340 -0.000 0.000 0.271 235 R C -0.031 176.504 176.300 0.392 0.000 1.078 235 R CA -0.075 56.214 56.100 0.316 0.000 1.127 235 R CB 0.247 30.621 30.300 0.122 0.000 1.038 235 R HN 0.137 nan 8.270 nan 0.000 0.500 236 F N -2.368 117.632 119.950 0.082 0.000 3.031 236 F HA 0.690 5.216 4.527 -0.000 0.000 0.326 236 F C -1.971 173.828 175.800 -0.003 0.000 1.143 236 F CA -1.201 56.838 58.000 0.065 0.000 0.871 236 F CB 0.806 39.880 39.000 0.124 0.000 1.377 236 F HN 0.675 nan 8.300 nan 0.000 0.462 237 A N 0.463 123.372 122.820 0.149 0.000 2.581 237 A HA 0.918 5.238 4.320 -0.000 0.000 0.290 237 A C -2.000 175.623 177.584 0.065 0.000 1.119 237 A CA -0.437 51.493 52.037 -0.179 0.000 0.670 237 A CB 1.459 20.318 19.000 -0.235 0.000 1.280 237 A HN 1.708 nan 8.150 nan 0.000 0.425 238 F N -2.051 117.847 119.950 -0.086 0.000 2.686 238 F HA 0.819 5.346 4.527 -0.000 0.000 0.311 238 F C -0.523 175.208 175.800 -0.115 0.000 1.128 238 F CA -0.915 57.019 58.000 -0.109 0.000 0.946 238 F CB 1.649 40.483 39.000 -0.277 0.000 1.336 238 F HN 0.599 nan 8.300 nan 0.000 0.457 239 R N 0.648 121.280 120.500 0.220 0.000 2.204 239 R HA 0.501 4.841 4.340 -0.000 0.000 0.341 239 R C -0.816 175.689 176.300 0.343 0.000 1.035 239 R CA -0.353 55.867 56.100 0.200 0.000 0.887 239 R CB 0.570 30.974 30.300 0.173 0.000 1.114 239 R HN 0.965 nan 8.270 nan 0.000 0.473 240 C N 3.488 122.986 119.300 0.329 0.000 2.578 240 C HA 0.206 4.665 4.460 -0.000 0.000 0.285 240 C C 0.074 175.313 174.990 0.416 0.000 1.297 240 C CA -0.347 58.964 59.018 0.487 0.000 1.690 240 C CB -1.926 26.060 27.740 0.411 0.000 1.773 240 C HN 0.685 nan 8.230 nan 0.000 0.594 241 H N 0.238 119.431 119.070 0.204 0.000 2.865 241 H HA 0.557 5.113 4.556 -0.000 0.000 0.362 241 H C -0.352 175.043 175.328 0.110 0.000 1.114 241 H CA -0.424 55.706 56.048 0.138 0.000 1.208 241 H CB 0.849 30.688 29.762 0.129 0.000 1.727 241 H HN 0.224 nan 8.280 nan 0.000 0.534 250 L N 0.631 121.756 121.223 -0.163 0.000 2.209 250 L HA 0.442 4.782 4.340 -0.000 0.000 0.207 250 L C 0.580 177.382 176.870 -0.113 0.000 1.094 250 L CA 1.210 55.986 54.840 -0.106 0.000 0.790 250 L CB -0.571 41.417 42.059 -0.119 0.000 0.932 250 L HN 0.656 nan 8.230 nan 0.000 0.447 251 A N -2.404 120.283 122.820 -0.223 0.000 2.577 251 A HA 0.603 4.923 4.320 -0.000 0.000 0.297 251 A C -1.894 175.492 177.584 -0.330 0.000 1.060 251 A CA -0.428 51.511 52.037 -0.164 0.000 0.697 251 A CB 0.468 19.341 19.000 -0.213 0.000 1.281 251 A HN -0.009 nan 8.150 nan 0.000 0.402 252 Y N 2.782 123.029 120.300 -0.088 0.000 2.478 252 Y HA 0.419 4.968 4.550 -0.000 0.000 0.329 252 Y C -2.015 173.810 175.900 -0.126 0.000 0.967 252 Y CA -1.908 56.082 58.100 -0.182 0.000 1.255 252 Y CB 1.472 39.643 38.460 -0.483 0.000 1.103 252 Y HN 0.506 nan 8.280 nan 0.000 0.497 253 P HA 0.020 nan 4.420 nan 0.000 0.271 253 P C -0.512 176.818 177.300 0.050 0.000 1.233 253 P CA -0.036 63.072 63.100 0.014 0.000 0.789 253 P CB 1.766 33.458 31.700 -0.013 0.000 0.951 254 V N 3.268 123.212 119.914 0.050 0.000 2.328 254 V HA 0.129 4.249 4.120 -0.000 0.000 0.278 254 V C 1.371 177.501 176.094 0.061 0.000 1.021 254 V CA -0.323 62.016 62.300 0.065 0.000 0.838 254 V CB 0.471 32.332 31.823 0.064 0.000 0.999 254 V HN 0.501 nan 8.190 nan 0.000 0.447 255 N N 2.378 121.117 118.700 0.066 0.000 2.376 255 N HA 0.014 4.753 4.740 -0.000 0.000 0.177 255 N C 0.609 176.162 175.510 0.072 0.000 1.024 255 N CA 0.430 53.525 53.050 0.075 0.000 0.893 255 N CB 0.581 39.118 38.487 0.083 0.000 0.980 255 N HN 0.525 nan 8.380 nan 0.000 0.439 256 S N 0.188 115.923 115.700 0.058 0.000 2.547 256 S HA 0.660 5.130 4.470 -0.000 0.000 0.281 256 S C -1.217 173.422 174.600 0.065 0.000 1.118 256 S CA -0.831 57.401 58.200 0.053 0.000 0.947 256 S CB 0.885 64.098 63.200 0.021 0.000 1.053 256 S HN 0.189 nan 8.310 nan 0.000 0.482 257 I N 0.885 121.497 120.570 0.070 0.000 2.512 257 I HA 0.816 4.985 4.170 -0.000 0.000 0.287 257 I C -0.967 175.197 176.117 0.078 0.000 1.069 257 I CA -0.602 60.737 61.300 0.066 0.000 1.056 257 I CB 1.946 39.976 38.000 0.049 0.000 1.229 257 I HN 0.427 nan 8.210 nan 0.000 0.429 258 E N 4.272 124.509 120.200 0.062 0.000 2.367 258 E HA 0.648 4.997 4.350 -0.000 0.000 0.273 258 E C -1.850 174.818 176.600 0.113 0.000 0.903 258 E CA -0.483 55.996 56.400 0.132 0.000 0.764 258 E CB 2.661 32.418 29.700 0.094 0.000 1.252 258 E HN 0.526 nan 8.360 nan 0.000 0.446 259 F N 1.253 121.356 119.950 0.256 0.000 2.443 259 F HA 0.352 4.878 4.527 -0.000 0.000 0.335 259 F C 0.640 176.627 175.800 0.312 0.000 1.104 259 F CA -0.722 57.472 58.000 0.324 0.000 1.013 259 F CB 1.666 40.808 39.000 0.237 0.000 1.136 259 F HN 0.336 nan 8.300 nan 0.000 0.470 260 S N 2.829 118.885 115.700 0.594 0.000 2.579 260 S HA 0.247 4.716 4.470 -0.000 0.000 0.275 260 S C -2.170 172.609 174.600 0.299 0.000 1.345 260 S CA -0.879 57.602 58.200 0.468 0.000 1.031 260 S CB 1.348 64.929 63.200 0.634 0.000 0.892 260 S HN 0.394 nan 8.310 nan 0.000 0.529 261 P HA 0.079 nan 4.420 nan 0.000 0.216 261 P C 1.435 178.765 177.300 0.050 0.000 1.156 261 P CA 0.696 63.870 63.100 0.122 0.000 0.855 261 P CB 0.155 31.918 31.700 0.104 0.000 0.786 262 R N -0.854 119.630 120.500 -0.026 0.000 2.104 262 R HA -0.066 4.274 4.340 -0.000 0.000 0.219 262 R C 2.425 178.646 176.300 -0.130 0.000 1.150 262 R CA 1.205 57.225 56.100 -0.133 0.000 0.900 262 R CB -1.395 28.715 30.300 -0.317 0.000 0.804 262 R HN 0.248 nan 8.270 nan 0.000 0.448 263 H N 1.199 120.130 119.070 -0.232 0.000 2.518 263 H HA 0.004 4.560 4.556 -0.000 0.000 0.289 263 H C 0.417 175.408 175.328 -0.563 0.000 1.051 263 H CA 0.789 56.485 56.048 -0.587 0.000 1.280 263 H CB -0.084 28.968 29.762 -1.184 0.000 1.380 263 H HN 0.245 nan 8.280 nan 0.000 0.566 264 K N -0.658 119.709 120.400 -0.055 0.000 3.069 264 K HA -0.181 4.139 4.320 -0.000 0.000 0.267 264 K C -0.485 176.347 176.600 0.387 0.000 1.082 264 K CA 0.236 56.633 56.287 0.183 0.000 0.782 264 K CB -1.857 30.729 32.500 0.143 0.000 1.230 264 K HN 0.210 nan 8.250 nan 0.000 0.488 265 F N 0.091 120.288 119.950 0.412 0.000 2.378 265 F HA 0.276 4.803 4.527 -0.000 0.000 0.319 265 F C 1.006 176.884 175.800 0.130 0.000 1.155 265 F CA -1.463 56.676 58.000 0.233 0.000 1.157 265 F CB 0.470 39.464 39.000 -0.010 0.000 1.252 265 F HN -0.041 nan 8.300 nan 0.000 0.550 266 L N 2.131 123.432 121.223 0.130 0.000 2.275 266 L HA 0.361 4.701 4.340 -0.000 0.000 0.288 266 L C -1.457 175.397 176.870 -0.026 0.000 1.046 266 L CA -0.356 54.314 54.840 -0.284 0.000 0.805 266 L CB 0.148 42.021 42.059 -0.310 0.000 1.193 266 L HN 0.311 nan 8.230 nan 0.000 0.426 267 Y N 2.335 122.671 120.300 0.061 0.000 2.360 267 Y HA 0.635 5.185 4.550 -0.000 0.000 0.337 267 Y C 0.384 176.379 175.900 0.157 0.000 1.039 267 Y CA -0.517 57.689 58.100 0.177 0.000 1.109 267 Y CB 2.044 40.574 38.460 0.116 0.000 1.201 267 Y HN 0.655 nan 8.280 nan 0.000 0.458 268 T N -0.206 114.580 114.554 0.387 0.000 2.848 268 T HA 0.832 5.182 4.350 -0.000 0.000 0.285 268 T C -0.736 174.100 174.700 0.227 0.000 0.995 268 T CA -0.999 61.278 62.100 0.295 0.000 0.970 268 T CB 1.447 70.545 68.868 0.384 0.000 0.976 268 T HN 0.776 nan 8.240 nan 0.000 0.441 269 A N 2.590 125.486 122.820 0.126 0.000 2.253 269 A HA 0.817 5.137 4.320 -0.000 0.000 0.316 269 A C 0.630 178.252 177.584 0.063 0.000 1.327 269 A CA -0.530 51.539 52.037 0.054 0.000 0.917 269 A CB 0.134 19.122 19.000 -0.021 0.000 1.162 269 A HN 1.263 nan 8.150 nan 0.000 0.535 270 G N 0.168 109.010 108.800 0.070 0.000 2.491 270 G HA2 0.447 4.407 3.960 -0.000 0.000 0.327 270 G HA3 0.447 4.407 3.960 -0.000 0.000 0.327 270 G C 0.613 175.536 174.900 0.039 0.000 1.189 270 G CA -0.181 44.957 45.100 0.062 0.000 0.956 270 G HN 0.574 nan 8.290 nan 0.000 0.491 271 S N -0.184 115.561 115.700 0.075 0.000 2.603 271 S HA -0.032 4.438 4.470 -0.000 0.000 0.220 271 S C 1.467 176.143 174.600 0.125 0.000 0.967 271 S CA 0.811 59.102 58.200 0.152 0.000 0.920 271 S CB 0.025 63.364 63.200 0.232 0.000 0.773 271 S HN 0.770 nan 8.310 nan 0.000 0.529 272 D N 0.802 121.125 120.400 -0.128 0.000 2.339 272 D HA 0.143 4.782 4.640 -0.000 0.000 0.217 272 D C 1.044 177.258 176.300 -0.143 0.000 1.050 272 D CA 0.483 54.238 54.000 -0.408 0.000 0.856 272 D CB -0.516 39.919 40.800 -0.608 0.000 0.922 272 D HN 0.278 nan 8.370 nan 0.000 0.518 273 G N 0.953 109.725 108.800 -0.047 0.000 2.326 273 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.286 273 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.286 273 G C -0.171 174.765 174.900 0.059 0.000 1.096 273 G CA 0.110 45.212 45.100 0.002 0.000 1.003 273 G HN 0.447 nan 8.290 nan 0.000 0.503 274 I N 0.500 121.113 120.570 0.072 0.000 2.560 274 I HA 0.289 4.459 4.170 -0.000 0.000 0.283 274 I C 0.294 176.510 176.117 0.165 0.000 1.115 274 I CA -0.847 60.535 61.300 0.137 0.000 1.066 274 I CB 1.453 39.524 38.000 0.119 0.000 1.221 274 I HN 0.039 nan 8.210 nan 0.000 0.450 275 I N 5.623 126.321 120.570 0.213 0.000 2.379 275 I HA 0.177 4.347 4.170 -0.000 0.000 0.290 275 I C 0.548 176.881 176.117 0.361 0.000 1.063 275 I CA 0.172 61.616 61.300 0.240 0.000 1.351 275 I CB 0.845 38.918 38.000 0.122 0.000 1.410 275 I HN 0.553 nan 8.210 nan 0.000 0.505 276 S N 5.259 121.116 115.700 0.262 0.000 2.621 276 S HA 0.497 4.966 4.470 -0.000 0.000 0.302 276 S C -0.595 173.947 174.600 -0.097 0.000 1.093 276 S CA -0.871 57.340 58.200 0.017 0.000 1.017 276 S CB 2.117 65.218 63.200 -0.166 0.000 1.077 276 S HN 0.689 nan 8.310 nan 0.000 0.517 277 C N 2.500 121.532 119.300 -0.448 0.000 2.322 277 C HA 0.826 5.286 4.460 -0.000 0.000 0.324 277 C C -1.525 172.971 174.990 -0.823 0.000 1.284 277 C CA -0.667 58.009 59.018 -0.570 0.000 1.606 277 C CB -0.983 26.485 27.740 -0.453 0.000 2.251 277 C HN 0.852 nan 8.230 nan 0.000 0.502 278 W N 4.610 125.666 121.300 -0.408 0.000 2.736 278 W HA 0.419 5.079 4.660 -0.000 0.000 0.335 278 W C -0.027 176.281 176.519 -0.351 0.000 1.059 278 W CA -0.586 56.521 57.345 -0.397 0.000 1.226 278 W CB 0.772 29.986 29.460 -0.410 0.000 1.416 278 W HN 0.600 nan 8.180 nan 0.000 0.505 279 N N 3.282 121.906 118.700 -0.127 0.000 2.527 279 N HA 0.216 4.955 4.740 -0.000 0.000 0.236 279 N C 0.442 176.026 175.510 0.122 0.000 0.999 279 N CA -0.075 52.946 53.050 -0.049 0.000 0.935 279 N CB 0.807 39.172 38.487 -0.203 0.000 1.132 279 N HN 0.574 nan 8.380 nan 0.000 0.511 280 L N 2.445 123.841 121.223 0.288 0.000 2.072 280 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 280 L C 1.615 178.638 176.870 0.254 0.000 1.079 280 L CA 0.945 56.005 54.840 0.367 0.000 0.752 280 L CB -0.212 42.186 42.059 0.566 0.000 0.906 280 L HN 0.445 nan 8.230 nan 0.000 0.436 281 Q N -1.043 118.908 119.800 0.251 0.000 2.443 281 Q HA -0.171 4.168 4.340 -0.000 0.000 0.213 281 Q C 1.769 177.813 176.000 0.073 0.000 0.982 281 Q CA 1.667 57.573 55.803 0.172 0.000 0.894 281 Q CB -0.269 28.578 28.738 0.181 0.000 0.947 281 Q HN 0.304 nan 8.270 nan 0.000 0.480 282 T N -1.734 112.842 114.554 0.036 0.000 3.087 282 T HA 0.201 4.551 4.350 -0.000 0.000 0.283 282 T C -0.542 174.099 174.700 -0.097 0.000 0.956 282 T CA -0.383 61.697 62.100 -0.032 0.000 0.894 282 T CB 0.078 68.930 68.868 -0.026 0.000 1.160 282 T HN 0.222 nan 8.240 nan 0.000 0.532 283 R N 0.787 121.214 120.500 -0.121 0.000 3.333 283 R HA -0.139 4.201 4.340 -0.000 0.000 0.256 283 R C -0.403 175.835 176.300 -0.104 0.000 1.010 283 R CA 0.737 56.708 56.100 -0.215 0.000 0.680 283 R CB -1.748 28.278 30.300 -0.458 0.000 1.102 283 R HN 0.360 nan 8.270 nan 0.000 0.440 284 K N 0.491 120.855 120.400 -0.059 0.000 2.508 284 K HA 0.361 4.681 4.320 -0.000 0.000 0.260 284 K C -0.937 175.605 176.600 -0.096 0.000 0.949 284 K CA -1.072 55.183 56.287 -0.054 0.000 0.834 284 K CB 1.685 34.127 32.500 -0.096 0.000 1.365 284 K HN 0.046 nan 8.250 nan 0.000 0.437 285 K N 3.749 124.033 120.400 -0.193 0.000 2.276 285 K HA 0.185 4.505 4.320 -0.000 0.000 0.283 285 K C 0.341 176.643 176.600 -0.497 0.000 1.044 285 K CA -0.095 55.843 56.287 -0.582 0.000 0.944 285 K CB 0.584 32.566 32.500 -0.863 0.000 1.012 285 K HN 0.553 nan 8.250 nan 0.000 0.472 286 I N 3.251 123.467 120.570 -0.591 0.000 2.364 286 I HA -0.084 4.086 4.170 -0.000 0.000 0.241 286 I C 0.558 176.415 176.117 -0.434 0.000 1.082 286 I CA 0.788 61.782 61.300 -0.509 0.000 1.401 286 I CB -0.041 37.566 38.000 -0.656 0.000 1.126 286 I HN 0.704 nan 8.210 nan 0.000 0.429 287 K N 0.224 120.335 120.400 -0.482 0.000 2.556 287 K HA 0.445 4.764 4.320 -0.000 0.000 0.289 287 K C -1.464 174.896 176.600 -0.400 0.000 1.040 287 K CA -0.866 55.177 56.287 -0.406 0.000 0.894 287 K CB 1.311 33.576 32.500 -0.391 0.000 1.547 287 K HN -0.157 nan 8.250 nan 0.000 0.417 288 N N 0.141 118.654 118.700 -0.312 0.000 2.504 288 N HA 0.363 5.103 4.740 -0.000 0.000 0.280 288 N C -1.662 173.782 175.510 -0.110 0.000 1.052 288 N CA -0.539 52.413 53.050 -0.164 0.000 0.887 288 N CB 0.892 39.308 38.487 -0.118 0.000 1.323 288 N HN 0.291 nan 8.380 nan 0.000 0.509 289 F N 1.813 121.779 119.950 0.026 0.000 2.518 289 F HA 0.271 4.798 4.527 -0.000 0.000 0.359 289 F C 1.495 177.296 175.800 0.001 0.000 1.118 289 F CA -0.405 57.622 58.000 0.045 0.000 1.287 289 F CB 0.455 39.569 39.000 0.189 0.000 1.132 289 F HN 0.372 nan 8.300 nan 0.000 0.587 290 A N 3.782 126.630 122.820 0.047 0.000 2.507 290 A HA 0.118 4.438 4.320 -0.000 0.000 0.235 290 A C 0.366 177.908 177.584 -0.069 0.000 1.070 290 A CA -0.539 51.464 52.037 -0.056 0.000 0.768 290 A CB 0.013 18.931 19.000 -0.137 0.000 1.011 290 A HN 0.795 nan 8.150 nan 0.000 0.502 291 K N 0.407 120.805 120.400 -0.004 0.000 2.489 291 K HA 0.139 4.459 4.320 -0.000 0.000 0.278 291 K C -0.206 176.392 176.600 -0.003 0.000 1.000 291 K CA 0.259 56.595 56.287 0.081 0.000 1.012 291 K CB 0.038 32.565 32.500 0.044 0.000 0.903 291 K HN 0.589 nan 8.250 nan 0.000 0.485 292 F N 2.111 121.970 119.950 -0.151 0.000 2.262 292 F HA -0.026 4.501 4.527 -0.000 0.000 0.292 292 F C 1.191 176.929 175.800 -0.102 0.000 1.081 292 F CA 0.690 58.530 58.000 -0.267 0.000 1.355 292 F CB -0.216 38.412 39.000 -0.619 0.000 1.069 292 F HN 0.709 nan 8.300 nan 0.000 0.506 293 N N -2.481 116.315 118.700 0.160 0.000 2.687 293 N HA 0.110 4.849 4.740 -0.000 0.000 0.181 293 N C 0.644 176.207 175.510 0.088 0.000 1.782 293 N CA -0.162 52.969 53.050 0.135 0.000 1.256 293 N CB 0.441 39.041 38.487 0.188 0.000 2.068 293 N HN -0.246 nan 8.380 nan 0.000 0.467 294 E N -0.540 119.709 120.200 0.082 0.000 2.414 294 E HA 0.219 4.569 4.350 -0.000 0.000 0.208 294 E C -0.496 176.138 176.600 0.056 0.000 0.820 294 E CA 0.114 56.550 56.400 0.061 0.000 1.143 294 E CB 0.334 30.070 29.700 0.059 0.000 1.150 294 E HN 0.418 nan 8.360 nan 0.000 0.540 295 D N 1.449 121.883 120.400 0.057 0.000 2.249 295 D HA 0.075 4.715 4.640 -0.000 0.000 0.269 295 D C 0.471 176.791 176.300 0.032 0.000 1.220 295 D CA 0.246 54.274 54.000 0.048 0.000 1.016 295 D CB 0.260 41.077 40.800 0.029 0.000 1.133 295 D HN -0.068 nan 8.370 nan 0.000 0.533 296 S N -1.060 114.650 115.700 0.017 0.000 2.521 296 S HA 0.487 4.957 4.470 -0.000 0.000 0.295 296 S C -0.548 174.017 174.600 -0.057 0.000 1.098 296 S CA -1.012 57.192 58.200 0.006 0.000 0.999 296 S CB 1.316 64.558 63.200 0.070 0.000 1.034 296 S HN 0.158 nan 8.310 nan 0.000 0.483 297 V N 3.819 123.681 119.914 -0.086 0.000 2.458 297 V HA 0.046 4.166 4.120 -0.000 0.000 0.287 297 V C 1.000 177.035 176.094 -0.098 0.000 1.009 297 V CA -0.038 62.173 62.300 -0.148 0.000 1.091 297 V CB 0.439 32.146 31.823 -0.194 0.000 0.960 297 V HN 0.894 nan 8.190 nan 0.000 0.476 298 V N 3.745 123.580 119.914 -0.132 0.000 3.471 298 V HA 0.266 4.386 4.120 -0.000 0.000 0.258 298 V C 0.645 176.709 176.094 -0.049 0.000 1.192 298 V CA 0.874 63.119 62.300 -0.092 0.000 1.116 298 V CB -0.123 31.547 31.823 -0.255 0.000 0.792 298 V HN 0.796 nan 8.190 nan 0.000 0.459 299 K N 0.565 120.909 120.400 -0.093 0.000 2.572 299 K HA 0.533 4.853 4.320 -0.000 0.000 0.263 299 K C -1.303 175.218 176.600 -0.131 0.000 0.932 299 K CA -0.300 55.941 56.287 -0.077 0.000 0.838 299 K CB 3.059 35.524 32.500 -0.059 0.000 1.366 299 K HN 0.248 nan 8.250 nan 0.000 0.425 300 I N -1.466 119.033 120.570 -0.117 0.000 3.145 300 I HA 0.948 5.118 4.170 -0.000 0.000 0.313 300 I C -0.984 175.042 176.117 -0.151 0.000 1.122 300 I CA -1.101 60.090 61.300 -0.180 0.000 0.987 300 I CB 2.528 40.415 38.000 -0.188 0.000 1.236 300 I HN 0.521 nan 8.210 nan 0.000 0.453 301 A N 2.188 124.879 122.820 -0.216 0.000 2.488 301 A HA 0.704 5.023 4.320 -0.000 0.000 0.295 301 A C -1.512 175.917 177.584 -0.257 0.000 1.045 301 A CA -0.431 51.506 52.037 -0.166 0.000 0.703 301 A CB 1.372 20.293 19.000 -0.132 0.000 1.271 301 A HN 0.815 nan 8.150 nan 0.000 0.400 302 C N 1.785 120.987 119.300 -0.164 0.000 2.316 302 C HA 0.816 5.276 4.460 -0.000 0.000 0.324 302 C C 0.533 175.523 174.990 -0.001 0.000 1.226 302 C CA -0.442 58.468 59.018 -0.180 0.000 1.450 302 C CB 0.295 27.971 27.740 -0.106 0.000 2.123 302 C HN 0.898 nan 8.230 nan 0.000 0.454 303 S N 2.169 117.883 115.700 0.023 0.000 2.521 303 S HA 0.320 4.790 4.470 -0.000 0.000 0.295 303 S C 0.667 175.376 174.600 0.182 0.000 1.098 303 S CA -0.275 57.989 58.200 0.106 0.000 0.999 303 S CB 1.004 64.258 63.200 0.089 0.000 1.034 303 S HN 0.841 nan 8.310 nan 0.000 0.483 304 D N 3.801 124.291 120.400 0.150 0.000 5.151 304 D HA -0.284 4.356 4.640 -0.000 0.000 0.243 304 D C 1.196 177.561 176.300 0.108 0.000 1.563 304 D CA 2.945 57.009 54.000 0.106 0.000 0.858 304 D CB -0.160 40.689 40.800 0.081 0.000 0.880 304 D HN 0.770 nan 8.370 nan 0.000 0.721 305 N N -1.332 117.468 118.700 0.166 0.000 2.454 305 N HA 0.201 4.941 4.740 -0.000 0.000 0.177 305 N C 0.228 175.916 175.510 0.297 0.000 1.049 305 N CA 0.446 53.607 53.050 0.185 0.000 0.887 305 N CB 0.651 39.263 38.487 0.207 0.000 1.095 305 N HN 0.421 nan 8.380 nan 0.000 0.446 306 I N -2.040 118.647 120.570 0.195 0.000 2.797 306 I HA 0.502 4.672 4.170 -0.000 0.000 0.307 306 I C -1.152 174.745 176.117 -0.366 0.000 1.033 306 I CA -1.099 60.151 61.300 -0.082 0.000 1.071 306 I CB 2.272 39.953 38.000 -0.533 0.000 1.255 306 I HN -0.202 nan 8.210 nan 0.000 0.445 307 L N 5.139 125.940 121.223 -0.703 0.000 2.406 307 L HA 0.522 4.861 4.340 -0.000 0.000 0.270 307 L C -1.236 175.258 176.870 -0.628 0.000 0.982 307 L CA -0.426 53.865 54.840 -0.916 0.000 0.843 307 L CB 1.312 42.509 42.059 -1.437 0.000 1.225 307 L HN 0.973 nan 8.230 nan 0.000 0.412 308 C N 6.398 125.395 119.300 -0.505 0.000 2.365 308 C HA 0.771 5.231 4.460 -0.000 0.000 0.351 308 C C -0.252 174.520 174.990 -0.363 0.000 1.240 308 C CA -0.644 58.127 59.018 -0.412 0.000 2.062 308 C CB 0.555 28.080 27.740 -0.359 0.000 2.387 308 C HN 0.743 nan 8.230 nan 0.000 0.537 309 L N 4.458 125.481 121.223 -0.334 0.000 2.439 309 L HA 0.880 5.220 4.340 -0.000 0.000 0.270 309 L C -0.316 176.404 176.870 -0.250 0.000 0.972 309 L CA -0.391 54.240 54.840 -0.349 0.000 0.836 309 L CB 1.120 42.842 42.059 -0.562 0.000 1.255 309 L HN 0.717 nan 8.230 nan 0.000 0.404 310 A N 2.106 124.801 122.820 -0.208 0.000 2.312 310 A HA 0.891 5.211 4.320 -0.000 0.000 0.326 310 A C 0.239 177.720 177.584 -0.172 0.000 1.172 310 A CA 0.093 52.036 52.037 -0.156 0.000 0.821 310 A CB 0.962 19.879 19.000 -0.139 0.000 1.166 310 A HN 0.911 nan 8.150 nan 0.000 0.493 311 T N -1.001 113.479 114.554 -0.124 0.000 2.942 311 T HA 0.840 5.190 4.350 -0.000 0.000 0.289 311 T C -0.227 174.379 174.700 -0.158 0.000 1.044 311 T CA -0.611 61.412 62.100 -0.129 0.000 1.023 311 T CB 1.545 70.385 68.868 -0.046 0.000 1.123 311 T HN 0.689 nan 8.240 nan 0.000 0.512 312 S N 0.576 116.167 115.700 -0.182 0.000 2.535 312 S HA 0.358 4.828 4.470 -0.000 0.000 0.272 312 S C -1.665 172.913 174.600 -0.037 0.000 1.149 312 S CA -0.882 57.193 58.200 -0.209 0.000 0.888 312 S CB 1.757 64.541 63.200 -0.694 0.000 1.110 312 S HN 0.935 nan 8.310 nan 0.000 0.463 313 D N 1.354 121.791 120.400 0.060 0.000 2.344 313 D HA 0.115 4.754 4.640 -0.000 0.000 0.253 313 D C 0.492 176.930 176.300 0.230 0.000 1.255 313 D CA 0.060 54.132 54.000 0.120 0.000 0.894 313 D CB 0.853 41.716 40.800 0.104 0.000 1.067 313 D HN 0.477 nan 8.370 nan 0.000 0.492 314 D N 1.979 122.508 120.400 0.215 0.000 2.384 314 D HA -0.109 4.531 4.640 -0.000 0.000 0.222 314 D C 1.419 177.809 176.300 0.149 0.000 0.976 314 D CA 0.880 55.035 54.000 0.259 0.000 0.915 314 D CB 0.407 41.313 40.800 0.177 0.000 0.896 314 D HN 0.403 nan 8.370 nan 0.000 0.523 315 T N -0.293 114.336 114.554 0.125 0.000 2.897 315 T HA -0.194 4.156 4.350 -0.000 0.000 0.271 315 T C 1.500 176.227 174.700 0.045 0.000 1.084 315 T CA 0.389 62.526 62.100 0.062 0.000 1.123 315 T CB -0.361 68.547 68.868 0.066 0.000 0.865 315 T HN 0.246 nan 8.240 nan 0.000 0.496 316 F N 2.867 122.772 119.950 -0.075 0.000 2.161 316 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 316 F C 1.705 177.307 175.800 -0.330 0.000 1.089 316 F CA 1.118 58.996 58.000 -0.203 0.000 1.282 316 F CB -0.101 38.746 39.000 -0.254 0.000 1.010 316 F HN 0.140 nan 8.300 nan 0.000 0.485 317 K N -2.038 118.117 120.400 -0.408 0.000 2.438 317 K HA 0.244 4.564 4.320 -0.000 0.000 0.205 317 K C 1.069 177.499 176.600 -0.283 0.000 1.033 317 K CA 0.495 56.480 56.287 -0.503 0.000 1.089 317 K CB 0.439 32.634 32.500 -0.509 0.000 0.857 317 K HN 0.079 nan 8.250 nan 0.000 0.522 318 T N 0.425 114.870 114.554 -0.183 0.000 3.018 318 T HA 0.052 4.402 4.350 -0.000 0.000 0.246 318 T C 0.226 174.856 174.700 -0.116 0.000 1.026 318 T CA 0.130 62.154 62.100 -0.127 0.000 1.081 318 T CB 0.162 68.989 68.868 -0.068 0.000 0.970 318 T HN 0.154 nan 8.240 nan 0.000 0.475 319 N N 1.361 119.994 118.700 -0.111 0.000 2.405 319 N HA 0.566 5.306 4.740 -0.000 0.000 0.299 319 N C -1.443 173.998 175.510 -0.115 0.000 1.075 319 N CA -0.250 52.747 53.050 -0.090 0.000 0.884 319 N CB 1.745 40.202 38.487 -0.050 0.000 1.194 319 N HN 0.169 nan 8.380 nan 0.000 0.491 320 A N 1.765 124.528 122.820 -0.095 0.000 2.316 320 A HA 0.791 5.110 4.320 -0.000 0.000 0.324 320 A C -0.438 177.106 177.584 -0.067 0.000 1.375 320 A CA -0.102 51.878 52.037 -0.096 0.000 0.882 320 A CB -0.114 18.829 19.000 -0.094 0.000 1.152 320 A HN 0.956 nan 8.150 nan 0.000 0.512 326 I N 2.312 122.892 120.570 0.017 0.000 2.474 326 I HA 0.436 4.606 4.170 -0.000 0.000 0.287 326 I C 0.496 176.629 176.117 0.028 0.000 1.048 326 I CA -0.074 61.239 61.300 0.022 0.000 1.383 326 I CB 1.084 39.098 38.000 0.024 0.000 1.412 326 I HN 0.591 nan 8.210 nan 0.000 0.531 327 E N 4.638 124.856 120.200 0.030 0.000 2.373 327 E HA 0.323 4.672 4.350 -0.000 0.000 0.263 327 E C -0.595 176.031 176.600 0.044 0.000 1.073 327 E CA -0.342 56.079 56.400 0.036 0.000 0.894 327 E CB 0.749 30.468 29.700 0.032 0.000 1.008 327 E HN 0.289 nan 8.360 nan 0.000 0.420 328 L N 2.546 123.802 121.223 0.054 0.000 2.417 328 L HA 0.262 4.602 4.340 -0.000 0.000 0.268 328 L C 0.480 177.382 176.870 0.054 0.000 1.158 328 L CA -0.295 54.584 54.840 0.065 0.000 0.819 328 L CB 0.318 42.431 42.059 0.089 0.000 1.112 328 L HN 0.460 nan 8.230 nan 0.000 0.458 329 N N 0.746 119.479 118.700 0.056 0.000 2.492 329 N HA 0.250 4.990 4.740 -0.000 0.000 0.262 329 N C -0.146 175.385 175.510 0.037 0.000 1.202 329 N CA -0.446 52.632 53.050 0.047 0.000 0.926 329 N CB 0.869 39.387 38.487 0.052 0.000 1.078 329 N HN 0.756 nan 8.380 nan 0.000 0.454 330 A N 2.129 124.966 122.820 0.028 0.000 2.476 330 A HA 0.101 4.421 4.320 -0.000 0.000 0.275 330 A C 0.373 177.961 177.584 0.007 0.000 1.133 330 A CA -0.587 51.459 52.037 0.016 0.000 0.797 330 A CB -0.320 18.688 19.000 0.014 0.000 1.081 330 A HN 0.694 nan 8.150 nan 0.000 0.510 331 S N 3.349 119.044 115.700 -0.008 0.000 2.575 331 S HA 0.245 4.714 4.470 -0.000 0.000 0.295 331 S C 0.460 175.040 174.600 -0.033 0.000 1.267 331 S CA -0.116 58.065 58.200 -0.032 0.000 1.074 331 S CB 0.095 63.252 63.200 -0.073 0.000 0.829 331 S HN 0.678 nan 8.310 nan 0.000 0.497 332 S N 2.558 118.244 115.700 -0.022 0.000 2.713 332 S HA 0.707 5.177 4.470 -0.000 0.000 0.283 332 S C -0.080 174.463 174.600 -0.095 0.000 1.161 332 S CA -0.909 57.249 58.200 -0.071 0.000 0.999 332 S CB 0.507 63.697 63.200 -0.017 0.000 1.039 332 S HN 0.748 nan 8.310 nan 0.000 0.548 333 I N 1.772 122.196 120.570 -0.243 0.000 2.548 333 I HA 0.377 4.547 4.170 -0.000 0.000 0.287 333 I C -1.618 174.336 176.117 -0.271 0.000 1.103 333 I CA -0.560 60.624 61.300 -0.194 0.000 1.049 333 I CB 1.286 39.134 38.000 -0.253 0.000 1.232 333 I HN 0.540 nan 8.210 nan 0.000 0.429 334 Y N 5.713 125.907 120.300 -0.177 0.000 2.621 334 Y HA 0.722 5.272 4.550 -0.000 0.000 0.334 334 Y C -0.015 175.750 175.900 -0.226 0.000 1.074 334 Y CA -1.201 56.829 58.100 -0.117 0.000 1.149 334 Y CB 1.603 40.092 38.460 0.049 0.000 1.302 334 Y HN 0.263 nan 8.280 nan 0.000 0.501 335 I N 2.276 122.827 120.570 -0.032 0.000 2.619 335 I HA 0.411 4.580 4.170 -0.000 0.000 0.292 335 I C -1.274 174.673 176.117 -0.283 0.000 1.100 335 I CA -0.685 60.420 61.300 -0.325 0.000 1.043 335 I CB 2.276 39.934 38.000 -0.571 0.000 1.239 335 I HN 0.368 nan 8.210 nan 0.000 0.420 336 I N 5.307 125.652 120.570 -0.376 0.000 2.382 336 I HA 0.360 4.530 4.170 -0.000 0.000 0.286 336 I C -0.964 175.042 176.117 -0.185 0.000 1.002 336 I CA -0.431 60.777 61.300 -0.152 0.000 1.135 336 I CB 1.067 39.024 38.000 -0.072 0.000 1.288 336 I HN 0.271 nan 8.210 nan 0.000 0.448 337 F N 4.050 124.064 119.950 0.107 0.000 2.404 337 F HA 0.282 4.808 4.527 -0.001 0.000 0.345 337 F C 0.527 176.423 175.800 0.161 0.000 1.110 337 F CA -0.284 57.790 58.000 0.124 0.000 1.130 337 F CB 0.637 39.695 39.000 0.096 0.000 1.129 337 F HN 0.495 nan 8.300 nan 0.000 0.500 338 D N 1.757 122.349 120.400 0.320 0.000 2.705 338 D HA -0.287 4.353 4.640 -0.000 0.000 0.240 338 D C 0.494 176.907 176.300 0.188 0.000 1.137 338 D CA 0.843 54.945 54.000 0.170 0.000 0.677 338 D CB -1.717 39.177 40.800 0.156 0.000 1.049 338 D HN 0.737 nan 8.370 nan 0.000 0.427 339 Y N -0.164 120.224 120.300 0.146 0.000 2.571 339 Y HA 0.093 4.642 4.550 -0.000 0.000 0.294 339 Y C 0.947 177.031 175.900 0.306 0.000 1.141 339 Y CA 0.748 58.988 58.100 0.234 0.000 1.308 339 Y CB 0.041 38.589 38.460 0.146 0.000 1.002 339 Y HN 0.329 nan 8.280 nan 0.000 0.551 340 E N 0.000 120.095 120.200 -0.175 0.000 2.725 340 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 340 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 340 E CB 0.000 29.718 29.700 0.030 0.000 0.812 340 E HN 0.000 nan 8.360 nan 0.000 0.440