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 1b0g_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.752 174.900 -0.247 0.000 0.946 1 G CA 0.000 45.042 45.100 -0.097 0.000 0.502 2 S N 1.096 116.652 115.700 -0.239 0.000 2.585 2 S HA 0.560 5.030 4.470 -0.000 0.000 0.273 2 S C -0.156 174.168 174.600 -0.460 0.000 1.339 2 S CA -0.275 57.801 58.200 -0.206 0.000 1.028 2 S CB 0.479 63.616 63.200 -0.105 0.000 0.906 2 S HN 0.557 nan 8.310 nan 0.000 0.528 3 H N 0.012 119.073 119.070 -0.014 0.000 2.907 3 H HA 0.691 5.246 4.556 -0.000 0.000 0.361 3 H C -0.400 174.908 175.328 -0.033 0.000 1.194 3 H CA -0.672 55.351 56.048 -0.041 0.000 1.152 3 H CB 1.989 31.677 29.762 -0.122 0.000 1.867 3 H HN 0.722 nan 8.280 nan 0.000 0.561 4 S N 0.679 116.457 115.700 0.129 0.000 2.607 4 S HA 0.606 5.076 4.470 -0.000 0.000 0.273 4 S C -0.900 173.774 174.600 0.124 0.000 1.148 4 S CA -0.981 57.276 58.200 0.096 0.000 0.833 4 S CB 2.749 65.983 63.200 0.056 0.000 1.130 4 S HN 0.610 nan 8.310 nan 0.000 0.470 5 M N 1.588 121.270 119.600 0.137 0.000 2.267 5 M HA 0.683 5.163 4.480 -0.000 0.000 0.289 5 M C -1.769 174.606 176.300 0.125 0.000 1.043 5 M CA -0.291 55.116 55.300 0.178 0.000 0.928 5 M CB 1.671 34.411 32.600 0.233 0.000 1.613 5 M HN 0.876 nan 8.290 nan 0.000 0.450 6 R N 2.675 123.181 120.500 0.009 0.000 2.744 6 R HA 0.602 4.942 4.340 -0.000 0.000 0.279 6 R C -2.104 173.835 176.300 -0.603 0.000 0.977 6 R CA -0.343 55.586 56.100 -0.286 0.000 0.906 6 R CB 2.036 32.012 30.300 -0.539 0.000 1.197 6 R HN 0.603 nan 8.270 nan 0.000 0.463 7 Y N 2.086 121.960 120.300 -0.711 0.000 2.328 7 Y HA 0.482 5.032 4.550 -0.000 0.000 0.336 7 Y C -0.804 174.334 175.900 -1.271 0.000 0.960 7 Y CA -0.526 57.034 58.100 -0.899 0.000 1.134 7 Y CB 1.179 39.077 38.460 -0.936 0.000 1.166 7 Y HN 0.400 nan 8.280 nan 0.000 0.464 8 F N 3.862 123.440 119.950 -0.620 0.000 2.458 8 F HA 0.617 5.144 4.527 -0.000 0.000 0.336 8 F C -0.986 174.415 175.800 -0.664 0.000 1.114 8 F CA -1.110 56.607 58.000 -0.471 0.000 0.987 8 F CB 0.983 39.854 39.000 -0.215 0.000 1.130 8 F HN 0.193 nan 8.300 nan 0.000 0.458 9 F N 0.578 120.605 119.950 0.128 0.000 2.518 9 F HA 0.598 5.125 4.527 -0.000 0.000 0.323 9 F C -0.210 175.636 175.800 0.076 0.000 1.129 9 F CA -0.940 57.069 58.000 0.014 0.000 0.920 9 F CB 2.278 41.355 39.000 0.127 0.000 1.160 9 F HN 0.245 nan 8.300 nan 0.000 0.440 10 T N 1.748 116.378 114.554 0.127 0.000 2.841 10 T HA 0.608 4.958 4.350 -0.000 0.000 0.285 10 T C -0.797 174.036 174.700 0.223 0.000 0.991 10 T CA -0.860 61.344 62.100 0.174 0.000 0.966 10 T CB 1.504 70.421 68.868 0.080 0.000 0.962 10 T HN 0.453 nan 8.240 nan 0.000 0.438 11 S N 2.037 117.941 115.700 0.341 0.000 2.532 11 S HA 0.715 5.185 4.470 -0.000 0.000 0.299 11 S C -0.583 174.167 174.600 0.250 0.000 1.105 11 S CA -0.776 57.640 58.200 0.361 0.000 1.018 11 S CB 1.564 65.056 63.200 0.487 0.000 1.021 11 S HN 0.532 nan 8.310 nan 0.000 0.483 12 V N 2.535 122.563 119.914 0.190 0.000 2.588 12 V HA 0.556 4.676 4.120 -0.000 0.000 0.304 12 V C 0.119 176.288 176.094 0.126 0.000 1.042 12 V CA -0.997 61.385 62.300 0.135 0.000 0.877 12 V CB 1.899 33.772 31.823 0.083 0.000 0.996 12 V HN 0.972 nan 8.190 nan 0.000 0.425 13 S N 4.391 120.166 115.700 0.124 0.000 2.545 13 S HA 0.544 5.014 4.470 -0.000 0.000 0.275 13 S C -0.033 174.609 174.600 0.070 0.000 1.299 13 S CA -0.756 57.510 58.200 0.110 0.000 1.048 13 S CB 0.710 63.994 63.200 0.141 0.000 0.938 13 S HN 0.710 nan 8.310 nan 0.000 0.496 14 R N 1.833 122.370 120.500 0.061 0.000 2.860 14 R HA 0.290 4.630 4.340 -0.000 0.000 0.282 14 R C -2.929 173.393 176.300 0.037 0.000 1.408 14 R CA -1.835 54.289 56.100 0.040 0.000 1.636 14 R CB 0.445 30.767 30.300 0.037 0.000 1.187 14 R HN 0.459 nan 8.270 nan 0.000 0.611 15 P HA -0.064 nan 4.420 nan 0.000 0.257 15 P C 0.752 178.067 177.300 0.025 0.000 1.189 15 P CA 1.153 64.275 63.100 0.037 0.000 0.780 15 P CB 0.554 32.279 31.700 0.041 0.000 0.772 16 G N 3.523 112.337 108.800 0.024 0.000 2.143 16 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.248 16 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.248 16 G C 0.660 175.570 174.900 0.016 0.000 0.991 16 G CA -0.163 44.948 45.100 0.018 0.000 0.689 16 G HN 0.557 nan 8.290 nan 0.000 0.522 17 R N -0.558 119.954 120.500 0.019 0.000 2.642 17 R HA 0.508 4.848 4.340 -0.000 0.000 0.435 17 R C 1.118 177.430 176.300 0.021 0.000 1.046 17 R CA 0.542 56.652 56.100 0.017 0.000 1.103 17 R CB 0.770 31.079 30.300 0.014 0.000 1.425 17 R HN 1.516 nan 8.270 nan 0.000 0.586 18 G N 0.580 109.394 108.800 0.024 0.000 2.526 18 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.250 18 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.250 18 G C -0.992 173.930 174.900 0.037 0.000 1.289 18 G CA -0.954 44.163 45.100 0.028 0.000 0.947 18 G HN 0.058 nan 8.290 nan 0.000 0.517 19 E N 0.987 121.212 120.200 0.042 0.000 2.374 19 E HA 0.405 4.755 4.350 -0.000 0.000 0.260 19 E C -1.916 174.727 176.600 0.072 0.000 1.101 19 E CA -1.176 55.256 56.400 0.054 0.000 0.907 19 E CB 0.410 30.142 29.700 0.055 0.000 1.014 19 E HN 0.231 nan 8.360 nan 0.000 0.427 20 P HA -0.033 nan 4.420 nan 0.000 0.266 20 P C -0.316 177.072 177.300 0.146 0.000 1.193 20 P CA 0.221 63.392 63.100 0.119 0.000 0.770 20 P CB 0.399 32.183 31.700 0.141 0.000 0.836 21 R N 3.270 123.855 120.500 0.142 0.000 2.267 21 R HA 0.369 4.709 4.340 -0.000 0.000 0.319 21 R C -1.434 175.008 176.300 0.236 0.000 1.067 21 R CA -0.088 56.099 56.100 0.144 0.000 0.936 21 R CB -0.739 29.609 30.300 0.081 0.000 1.006 21 R HN 0.308 nan 8.270 nan 0.000 0.452 22 F N 6.171 126.181 119.950 0.099 0.000 2.444 22 F HA 0.562 5.089 4.527 -0.000 0.000 0.342 22 F C -1.010 174.875 175.800 0.141 0.000 1.121 22 F CA -1.191 56.898 58.000 0.148 0.000 0.997 22 F CB 0.908 40.036 39.000 0.213 0.000 1.130 22 F HN 0.453 nan 8.300 nan 0.000 0.454 23 I N 6.009 126.291 120.570 -0.480 0.000 2.439 23 I HA 0.571 4.741 4.170 -0.000 0.000 0.285 23 I C -0.818 174.960 176.117 -0.565 0.000 1.021 23 I CA -0.814 60.244 61.300 -0.403 0.000 1.091 23 I CB 1.716 39.604 38.000 -0.186 0.000 1.242 23 I HN 0.753 nan 8.210 nan 0.000 0.439 24 A N 6.742 129.324 122.820 -0.397 0.000 2.331 24 A HA 0.864 5.184 4.320 -0.000 0.000 0.320 24 A C -0.640 176.883 177.584 -0.102 0.000 1.138 24 A CA -0.551 51.361 52.037 -0.208 0.000 0.790 24 A CB 1.488 20.549 19.000 0.103 0.000 1.206 24 A HN 0.589 nan 8.150 nan 0.000 0.470 25 V N -0.099 119.739 119.914 -0.128 0.000 2.962 25 V HA 1.014 5.134 4.120 -0.000 0.000 0.313 25 V C 0.008 176.036 176.094 -0.109 0.000 1.099 25 V CA -0.104 62.136 62.300 -0.100 0.000 0.971 25 V CB 1.611 33.424 31.823 -0.017 0.000 1.028 25 V HN 1.472 nan 8.190 nan 0.000 0.430 26 G N 1.660 110.243 108.800 -0.362 0.000 2.542 26 G HA2 0.724 4.684 3.960 -0.000 0.000 0.311 26 G HA3 0.724 4.684 3.960 -0.000 0.000 0.311 26 G C -2.136 172.549 174.900 -0.358 0.000 1.298 26 G CA -0.659 44.050 45.100 -0.652 0.000 0.973 26 G HN 0.720 nan 8.290 nan 0.000 0.487 27 Y N 0.098 120.445 120.300 0.079 0.000 2.512 27 Y HA 0.546 5.095 4.550 -0.000 0.000 0.348 27 Y C -0.258 175.888 175.900 0.410 0.000 0.990 27 Y CA -0.794 57.532 58.100 0.377 0.000 1.033 27 Y CB 3.030 41.700 38.460 0.350 0.000 1.259 27 Y HN 0.371 nan 8.280 nan 0.000 0.461 28 V N 4.248 124.486 119.914 0.540 0.000 2.349 28 V HA 0.320 4.440 4.120 -0.000 0.000 0.284 28 V C -0.413 175.883 176.094 0.338 0.000 1.014 28 V CA -0.679 61.803 62.300 0.304 0.000 0.826 28 V CB 0.545 32.431 31.823 0.105 0.000 1.009 28 V HN 0.985 nan 8.190 nan 0.000 0.431 29 D N 3.164 123.736 120.400 0.286 0.000 3.798 29 D HA -0.209 4.431 4.640 -0.000 0.000 0.150 29 D C 0.536 177.033 176.300 0.329 0.000 0.953 29 D CA 1.622 55.775 54.000 0.255 0.000 1.089 29 D CB -0.320 40.660 40.800 0.300 0.000 0.535 29 D HN 0.644 nan 8.370 nan 0.000 0.563 30 D N 0.515 121.145 120.400 0.384 0.000 2.388 30 D HA 0.131 4.771 4.640 -0.000 0.000 0.221 30 D C -0.233 176.507 176.300 0.734 0.000 1.133 30 D CA 0.472 54.760 54.000 0.481 0.000 0.831 30 D CB 0.183 41.152 40.800 0.281 0.000 0.962 30 D HN 0.054 nan 8.370 nan 0.000 0.502 31 T N 1.025 115.970 114.554 0.651 0.000 2.772 31 T HA 0.170 4.520 4.350 -0.000 0.000 0.288 31 T C 0.074 174.933 174.700 0.264 0.000 0.994 31 T CA -0.541 61.835 62.100 0.460 0.000 0.951 31 T CB 2.382 71.503 68.868 0.422 0.000 0.933 31 T HN -0.047 nan 8.240 nan 0.000 0.447 32 Q N 2.490 122.194 119.800 -0.160 0.000 2.314 32 Q HA 0.291 4.631 4.340 -0.000 0.000 0.258 32 Q C -0.145 175.770 176.000 -0.142 0.000 0.954 32 Q CA -0.261 55.160 55.803 -0.635 0.000 0.890 32 Q CB 0.373 28.605 28.738 -0.842 0.000 1.210 32 Q HN 0.821 nan 8.270 nan 0.000 0.410 33 F N 2.409 122.162 119.950 -0.327 0.000 2.740 33 F HA 0.296 4.823 4.527 -0.000 0.000 0.304 33 F C -0.212 175.420 175.800 -0.281 0.000 1.098 33 F CA -0.300 57.463 58.000 -0.396 0.000 1.258 33 F CB 0.140 38.786 39.000 -0.590 0.000 1.061 33 F HN 0.206 nan 8.300 nan 0.000 0.598 34 V N 0.237 119.752 119.914 -0.665 0.000 3.182 34 V HA 0.893 5.013 4.120 -0.000 0.000 0.308 34 V C -0.918 175.020 176.094 -0.261 0.000 1.240 34 V CA -1.152 60.945 62.300 -0.340 0.000 1.063 34 V CB 1.958 33.612 31.823 -0.282 0.000 1.076 34 V HN 0.629 nan 8.190 nan 0.000 0.446 35 R N 0.819 121.263 120.500 -0.092 0.000 2.690 35 R HA 0.805 5.145 4.340 -0.000 0.000 0.269 35 R C -2.297 174.052 176.300 0.082 0.000 1.037 35 R CA -0.623 55.444 56.100 -0.054 0.000 0.877 35 R CB 1.701 31.936 30.300 -0.109 0.000 1.255 35 R HN 1.132 nan 8.270 nan 0.000 0.467 36 F N 1.201 121.114 119.950 -0.062 0.000 2.619 36 F HA 0.600 5.127 4.527 -0.000 0.000 0.308 36 F C -1.949 173.828 175.800 -0.039 0.000 1.097 36 F CA -0.558 57.438 58.000 -0.007 0.000 0.953 36 F CB 2.601 41.651 39.000 0.084 0.000 1.287 36 F HN 0.768 nan 8.300 nan 0.000 0.446 37 D N 1.691 121.458 120.400 -1.056 0.000 2.970 37 D HA 0.222 4.862 4.640 -0.000 0.000 0.230 37 D C 0.253 176.038 176.300 -0.858 0.000 1.276 37 D CA 0.167 53.772 54.000 -0.658 0.000 0.910 37 D CB 2.210 42.799 40.800 -0.351 0.000 1.590 37 D HN 0.513 nan 8.370 nan 0.000 0.551 38 S N 2.427 117.917 115.700 -0.349 0.000 2.382 38 S HA -0.175 4.294 4.470 -0.000 0.000 0.228 38 S C 0.949 175.488 174.600 -0.102 0.000 1.027 38 S CA 0.983 59.136 58.200 -0.078 0.000 0.991 38 S CB -0.079 63.237 63.200 0.193 0.000 0.823 38 S HN 0.446 nan 8.310 nan 0.000 0.469 39 D N 2.351 122.684 120.400 -0.110 0.000 2.336 39 D HA 0.441 5.081 4.640 -0.000 0.000 0.229 39 D C 0.591 176.823 176.300 -0.114 0.000 1.061 39 D CA 0.480 54.431 54.000 -0.081 0.000 0.875 39 D CB -0.094 40.672 40.800 -0.057 0.000 0.904 39 D HN 0.624 nan 8.370 nan 0.000 0.525 40 A N 0.211 122.918 122.820 -0.189 0.000 2.351 40 A HA 0.563 4.883 4.320 -0.000 0.000 0.257 40 A C 1.519 179.036 177.584 -0.112 0.000 1.087 40 A CA 0.143 52.073 52.037 -0.178 0.000 0.798 40 A CB 0.822 19.658 19.000 -0.272 0.000 1.033 40 A HN 0.148 nan 8.150 nan 0.000 0.488 41 A N 1.193 123.963 122.820 -0.084 0.000 1.897 41 A HA -0.021 4.299 4.320 -0.000 0.000 0.215 41 A C 2.418 179.979 177.584 -0.037 0.000 1.181 41 A CA 2.145 54.151 52.037 -0.052 0.000 0.620 41 A CB -1.080 17.892 19.000 -0.047 0.000 0.821 41 A HN 1.587 nan 8.150 nan 0.000 0.443 42 S N -1.874 113.798 115.700 -0.047 0.000 2.383 42 S HA -0.153 4.317 4.470 -0.000 0.000 0.227 42 S C 0.820 175.436 174.600 0.027 0.000 1.026 42 S CA 1.160 59.348 58.200 -0.020 0.000 0.981 42 S CB -0.304 62.874 63.200 -0.038 0.000 0.818 42 S HN 0.529 nan 8.310 nan 0.000 0.472 43 Q N 0.583 120.402 119.800 0.032 0.000 2.470 43 Q HA -0.118 4.222 4.340 -0.000 0.000 0.294 43 Q C -0.614 175.561 176.000 0.291 0.000 1.356 43 Q CA 0.909 56.822 55.803 0.183 0.000 0.805 43 Q CB -1.573 27.258 28.738 0.156 0.000 1.157 43 Q HN 0.761 nan 8.270 nan 0.000 0.431 44 R N -0.468 120.189 120.500 0.261 0.000 2.740 44 R HA 0.553 4.893 4.340 -0.000 0.000 0.273 44 R C -0.153 176.332 176.300 0.308 0.000 0.998 44 R CA -1.210 55.035 56.100 0.243 0.000 0.900 44 R CB 1.044 31.405 30.300 0.102 0.000 1.223 44 R HN 0.121 nan 8.270 nan 0.000 0.466 45 M N 2.242 122.020 119.600 0.297 0.000 2.251 45 M HA 0.111 4.591 4.480 -0.000 0.000 0.346 45 M C -0.737 175.680 176.300 0.195 0.000 1.499 45 M CA 0.941 56.428 55.300 0.310 0.000 1.128 45 M CB 0.294 33.077 32.600 0.304 0.000 1.809 45 M HN 0.373 nan 8.290 nan 0.000 0.464 46 E N 6.938 127.167 120.200 0.048 0.000 2.212 46 E HA 0.533 4.883 4.350 -0.000 0.000 0.270 46 E C -2.484 173.995 176.600 -0.201 0.000 0.956 46 E CA -2.068 54.202 56.400 -0.217 0.000 0.825 46 E CB 1.020 30.614 29.700 -0.176 0.000 1.167 46 E HN 0.475 nan 8.360 nan 0.000 0.400 47 P HA 0.217 nan 4.420 nan 0.000 0.282 47 P C -0.356 176.836 177.300 -0.180 0.000 1.249 47 P CA -0.440 62.562 63.100 -0.164 0.000 0.806 47 P CB 1.162 32.714 31.700 -0.247 0.000 0.984 48 R N 0.438 120.831 120.500 -0.178 0.000 2.549 48 R HA 0.505 4.845 4.340 -0.000 0.000 0.361 48 R C -0.086 176.097 176.300 -0.195 0.000 0.969 48 R CA -0.281 55.708 56.100 -0.185 0.000 1.158 48 R CB 0.643 30.822 30.300 -0.201 0.000 1.456 48 R HN 0.577 nan 8.270 nan 0.000 0.540 49 A N 0.792 123.442 122.820 -0.284 0.000 2.455 49 A HA 0.611 4.931 4.320 -0.000 0.000 0.300 49 A C -2.306 175.028 177.584 -0.416 0.000 1.040 49 A CA -1.271 50.542 52.037 -0.374 0.000 0.697 49 A CB 2.022 20.634 19.000 -0.647 0.000 1.265 49 A HN -0.192 nan 8.150 nan 0.000 0.407 50 P HA -0.194 nan 4.420 nan 0.000 0.215 50 P C 1.594 178.860 177.300 -0.057 0.000 1.163 50 P CA 2.258 65.312 63.100 -0.076 0.000 0.894 50 P CB -0.147 31.576 31.700 0.038 0.000 0.791 51 W N -0.475 120.833 121.300 0.012 0.000 2.341 51 W HA -0.120 4.539 4.660 -0.000 0.000 0.283 51 W C 1.471 177.999 176.519 0.015 0.000 1.215 51 W CA 0.399 57.748 57.345 0.007 0.000 1.211 51 W CB -1.717 27.731 29.460 -0.019 0.000 1.131 51 W HN -0.038 nan 8.180 nan 0.000 0.552 52 I N 1.735 122.005 120.570 -0.501 0.000 3.226 52 I HA -0.074 4.096 4.170 -0.000 0.000 0.277 52 I C 2.146 178.328 176.117 0.109 0.000 1.243 52 I CA 0.941 62.055 61.300 -0.311 0.000 1.459 52 I CB -0.379 37.296 38.000 -0.541 0.000 1.093 52 I HN -0.099 nan 8.210 nan 0.000 0.453 53 E N 0.042 120.290 120.200 0.080 0.000 2.409 53 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 53 E C 1.295 178.014 176.600 0.198 0.000 1.024 53 E CA 0.407 56.901 56.400 0.157 0.000 0.861 53 E CB -0.049 29.654 29.700 0.005 0.000 0.788 53 E HN 0.575 nan 8.360 nan 0.000 0.521 54 Q N 0.601 120.492 119.800 0.153 0.000 2.444 54 Q HA 0.035 4.375 4.340 -0.000 0.000 0.206 54 Q C 0.318 176.399 176.000 0.135 0.000 0.948 54 Q CA 0.559 56.443 55.803 0.135 0.000 0.946 54 Q CB 0.219 29.029 28.738 0.119 0.000 1.027 54 Q HN 0.261 nan 8.270 nan 0.000 0.513 55 E N 0.853 121.135 120.200 0.136 0.000 2.366 55 E HA 0.288 4.638 4.350 -0.000 0.000 0.266 55 E C 0.343 177.065 176.600 0.205 0.000 1.051 55 E CA -0.029 56.364 56.400 -0.013 0.000 0.884 55 E CB 0.899 30.231 29.700 -0.614 0.000 1.006 55 E HN 0.150 nan 8.360 nan 0.000 0.417 56 G N 1.845 110.741 108.800 0.159 0.000 2.588 56 G HA2 0.160 4.120 3.960 -0.000 0.000 0.278 56 G HA3 0.160 4.120 3.960 -0.000 0.000 0.278 56 G C -1.697 173.404 174.900 0.336 0.000 1.307 56 G CA -0.873 44.368 45.100 0.234 0.000 1.016 56 G HN 0.288 nan 8.290 nan 0.000 0.503 57 P HA -0.074 nan 4.420 nan 0.000 0.216 57 P C 1.710 179.151 177.300 0.234 0.000 1.150 57 P CA 0.783 64.057 63.100 0.289 0.000 0.837 57 P CB 0.290 32.101 31.700 0.185 0.000 0.786 58 E N -1.109 119.200 120.200 0.182 0.000 2.038 58 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 58 E C 1.992 178.663 176.600 0.118 0.000 1.000 58 E CA 1.407 57.892 56.400 0.141 0.000 0.803 58 E CB -0.881 28.904 29.700 0.141 0.000 0.750 58 E HN 0.266 nan 8.360 nan 0.000 0.448 59 Y N -0.568 119.711 120.300 -0.035 0.000 2.145 59 Y HA -0.244 4.306 4.550 -0.000 0.000 0.286 59 Y C 2.132 177.850 175.900 -0.304 0.000 1.145 59 Y CA 2.150 60.119 58.100 -0.218 0.000 1.148 59 Y CB -0.649 37.580 38.460 -0.385 0.000 0.981 59 Y HN 0.075 nan 8.280 nan 0.000 0.507 60 W N 0.448 121.858 121.300 0.184 0.000 2.402 60 W HA -0.123 4.537 4.660 -0.000 0.000 0.286 60 W C 1.947 178.457 176.519 -0.015 0.000 1.221 60 W CA 0.809 58.196 57.345 0.070 0.000 1.257 60 W CB -0.169 29.365 29.460 0.124 0.000 1.120 60 W HN 0.059 nan 8.180 nan 0.000 0.551 61 D N -0.744 119.769 120.400 0.188 0.000 2.149 61 D HA -0.075 4.564 4.640 -0.000 0.000 0.201 61 D C 2.405 178.711 176.300 0.010 0.000 0.972 61 D CA 1.649 55.710 54.000 0.102 0.000 0.835 61 D CB -0.957 39.900 40.800 0.094 0.000 0.966 61 D HN 0.166 nan 8.370 nan 0.000 0.476 62 G N 0.705 109.472 108.800 -0.056 0.000 2.403 62 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 62 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 62 G C 1.511 176.297 174.900 -0.190 0.000 1.154 62 G CA 0.322 45.355 45.100 -0.112 0.000 0.784 62 G HN 0.109 nan 8.290 nan 0.000 0.538 63 E N 0.645 120.662 120.200 -0.304 0.000 2.106 63 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 63 E C 2.737 179.237 176.600 -0.166 0.000 0.984 63 E CA 1.163 57.371 56.400 -0.321 0.000 0.806 63 E CB -0.752 28.668 29.700 -0.468 0.000 0.750 63 E HN 0.297 nan 8.360 nan 0.000 0.458 64 T N 1.333 115.853 114.554 -0.058 0.000 2.708 64 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 64 T C 1.920 176.555 174.700 -0.107 0.000 1.037 64 T CA 1.172 63.255 62.100 -0.028 0.000 1.146 64 T CB -0.046 68.865 68.868 0.071 0.000 0.865 64 T HN 0.110 nan 8.240 nan 0.000 0.435 65 R N 1.088 121.539 120.500 -0.081 0.000 2.073 65 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 65 R C 2.334 178.564 176.300 -0.116 0.000 1.134 65 R CA 1.509 57.560 56.100 -0.082 0.000 0.952 65 R CB -0.102 30.166 30.300 -0.053 0.000 0.850 65 R HN 0.342 nan 8.270 nan 0.000 0.433 66 K N -0.233 120.088 120.400 -0.133 0.000 2.097 66 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 66 K C 2.002 178.492 176.600 -0.183 0.000 1.050 66 K CA 1.117 57.332 56.287 -0.119 0.000 0.938 66 K CB -0.184 32.234 32.500 -0.137 0.000 0.718 66 K HN 0.057 nan 8.250 nan 0.000 0.442 67 V N 1.779 121.501 119.914 -0.319 0.000 2.453 67 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 67 V C 1.766 177.553 176.094 -0.511 0.000 1.048 67 V CA 1.703 63.754 62.300 -0.415 0.000 1.049 67 V CB -0.157 31.456 31.823 -0.351 0.000 0.672 67 V HN 0.238 nan 8.190 nan 0.000 0.457 68 K N 0.034 120.115 120.400 -0.532 0.000 2.097 68 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 68 K C 2.247 178.667 176.600 -0.300 0.000 1.049 68 K CA 1.351 57.354 56.287 -0.473 0.000 0.933 68 K CB -0.400 31.945 32.500 -0.258 0.000 0.717 68 K HN 0.554 nan 8.250 nan 0.000 0.442 69 A N 1.182 123.887 122.820 -0.190 0.000 1.902 69 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 69 A C 1.785 179.287 177.584 -0.136 0.000 1.181 69 A CA 1.365 53.332 52.037 -0.117 0.000 0.623 69 A CB -0.782 18.188 19.000 -0.050 0.000 0.818 69 A HN 0.355 nan 8.150 nan 0.000 0.443 70 H N -1.353 117.504 119.070 -0.354 0.000 2.389 70 H HA -0.090 4.465 4.556 -0.000 0.000 0.299 70 H C 2.651 177.540 175.328 -0.731 0.000 1.081 70 H CA 1.188 56.977 56.048 -0.433 0.000 1.345 70 H CB 0.034 29.468 29.762 -0.546 0.000 1.393 70 H HN 0.574 nan 8.280 nan 0.000 0.520 71 S N 0.223 115.352 115.700 -0.952 0.000 2.351 71 S HA -0.213 4.257 4.470 -0.000 0.000 0.220 71 S C 2.204 176.505 174.600 -0.500 0.000 1.035 71 S CA 1.314 58.735 58.200 -1.297 0.000 1.031 71 S CB -0.134 62.628 63.200 -0.730 0.000 0.928 71 S HN 0.364 nan 8.310 nan 0.000 0.433 72 Q N 0.311 119.944 119.800 -0.278 0.000 2.061 72 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 72 Q C 2.238 178.184 176.000 -0.090 0.000 0.984 72 Q CA 2.173 57.896 55.803 -0.134 0.000 0.846 72 Q CB -1.186 27.491 28.738 -0.103 0.000 0.902 72 Q HN 0.574 nan 8.270 nan 0.000 0.421 73 T N 0.147 114.649 114.554 -0.087 0.000 2.685 73 T HA -0.193 4.156 4.350 -0.000 0.000 0.268 73 T C 1.346 176.045 174.700 -0.000 0.000 1.034 73 T CA 1.917 63.993 62.100 -0.039 0.000 1.149 73 T CB -0.292 68.549 68.868 -0.044 0.000 0.860 73 T HN 0.438 nan 8.240 nan 0.000 0.449 74 H N 0.172 119.161 119.070 -0.135 0.000 2.529 74 H HA 0.224 4.780 4.556 -0.000 0.000 0.277 74 H C 2.394 177.717 175.328 -0.009 0.000 0.999 74 H CA 0.607 56.640 56.048 -0.025 0.000 1.256 74 H CB 0.011 29.801 29.762 0.046 0.000 1.402 74 H HN 0.228 nan 8.280 nan 0.000 0.566 75 R N -0.381 120.156 120.500 0.062 0.000 2.090 75 R HA -0.045 4.295 4.340 -0.000 0.000 0.228 75 R C 2.006 178.304 176.300 -0.003 0.000 1.110 75 R CA 0.979 57.102 56.100 0.038 0.000 0.973 75 R CB -0.105 30.202 30.300 0.011 0.000 0.869 75 R HN 0.135 nan 8.270 nan 0.000 0.440 76 V N 1.512 121.406 119.914 -0.034 0.000 2.307 76 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 76 V C 1.468 177.492 176.094 -0.116 0.000 1.045 76 V CA 1.914 64.171 62.300 -0.071 0.000 1.024 76 V CB -0.399 31.378 31.823 -0.077 0.000 0.651 76 V HN 0.260 nan 8.190 nan 0.000 0.449 77 D N 0.124 120.448 120.400 -0.127 0.000 2.158 77 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 77 D C 2.095 178.271 176.300 -0.208 0.000 0.995 77 D CA 1.230 55.106 54.000 -0.207 0.000 0.846 77 D CB -0.284 40.383 40.800 -0.222 0.000 0.941 77 D HN 0.347 nan 8.370 nan 0.000 0.456 78 L N 0.357 121.532 121.223 -0.079 0.000 2.017 78 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 78 L C 2.615 179.434 176.870 -0.086 0.000 1.073 78 L CA 1.479 56.307 54.840 -0.019 0.000 0.745 78 L CB -0.725 41.389 42.059 0.091 0.000 0.894 78 L HN 0.094 nan 8.230 nan 0.000 0.432 79 G N -0.851 107.894 108.800 -0.093 0.000 2.418 79 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 79 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 79 G C 1.555 176.323 174.900 -0.221 0.000 1.158 79 G CA 1.296 46.328 45.100 -0.114 0.000 0.771 79 G HN 0.300 nan 8.290 nan 0.000 0.545 80 T N 1.649 116.012 114.554 -0.319 0.000 2.652 80 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 80 T C 2.408 176.626 174.700 -0.804 0.000 1.039 80 T CA 1.201 62.964 62.100 -0.562 0.000 1.153 80 T CB -0.285 68.229 68.868 -0.590 0.000 0.863 80 T HN 0.157 nan 8.240 nan 0.000 0.428 81 L N 0.596 121.429 121.223 -0.650 0.000 2.093 81 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 81 L C 2.907 179.697 176.870 -0.133 0.000 1.085 81 L CA 1.203 55.737 54.840 -0.510 0.000 0.755 81 L CB -0.664 40.791 42.059 -1.007 0.000 0.904 81 L HN 0.211 nan 8.230 nan 0.000 0.435 82 R N 0.796 121.198 120.500 -0.164 0.000 2.103 82 R HA -0.177 4.163 4.340 -0.000 0.000 0.242 82 R C 2.184 178.471 176.300 -0.023 0.000 1.142 82 R CA 1.840 57.906 56.100 -0.057 0.000 0.960 82 R CB -0.515 29.739 30.300 -0.076 0.000 0.858 82 R HN 0.375 nan 8.270 nan 0.000 0.439 83 G N -0.152 108.574 108.800 -0.124 0.000 2.414 83 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.215 83 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.215 83 G C 1.014 175.899 174.900 -0.024 0.000 1.188 83 G CA 0.590 45.632 45.100 -0.097 0.000 0.783 83 G HN 0.319 nan 8.290 nan 0.000 0.537 84 Y N -0.071 120.113 120.300 -0.193 0.000 2.298 84 Y HA -0.086 4.464 4.550 -0.000 0.000 0.287 84 Y C 1.877 177.481 175.900 -0.493 0.000 1.164 84 Y CA 0.229 58.096 58.100 -0.388 0.000 1.229 84 Y CB -0.621 37.483 38.460 -0.594 0.000 0.977 84 Y HN 0.367 nan 8.280 nan 0.000 0.538 85 Y N -0.876 119.491 120.300 0.111 0.000 2.531 85 Y HA 0.190 4.740 4.550 -0.000 0.000 0.249 85 Y C 0.210 176.142 175.900 0.054 0.000 1.168 85 Y CA -0.829 57.325 58.100 0.090 0.000 1.226 85 Y CB -0.725 37.813 38.460 0.130 0.000 1.177 85 Y HN 0.055 nan 8.280 nan 0.000 0.527 86 N N 1.448 120.225 118.700 0.128 0.000 2.688 86 N HA -0.229 4.511 4.740 -0.000 0.000 0.258 86 N C -0.891 174.678 175.510 0.098 0.000 1.016 86 N CA 0.364 53.464 53.050 0.084 0.000 0.747 86 N CB -0.890 37.637 38.487 0.067 0.000 0.895 86 N HN 0.503 nan 8.380 nan 0.000 0.543 87 Q N 0.034 119.888 119.800 0.089 0.000 2.257 87 Q HA 0.526 4.866 4.340 -0.000 0.000 0.262 87 Q C -0.015 176.031 176.000 0.076 0.000 0.997 87 Q CA -0.968 54.885 55.803 0.083 0.000 0.873 87 Q CB 1.388 30.137 28.738 0.018 0.000 1.312 87 Q HN 0.427 nan 8.270 nan 0.000 0.450 88 S N 0.268 116.031 115.700 0.105 0.000 2.576 88 S HA 0.047 4.517 4.470 -0.000 0.000 0.276 88 S C 0.463 175.127 174.600 0.107 0.000 1.339 88 S CA -0.524 57.731 58.200 0.091 0.000 1.039 88 S CB 0.760 64.011 63.200 0.085 0.000 0.902 88 S HN 0.629 nan 8.310 nan 0.000 0.516 89 E N 1.261 121.505 120.200 0.074 0.000 2.418 89 E HA -0.041 4.308 4.350 -0.000 0.000 0.197 89 E C 1.899 178.545 176.600 0.077 0.000 1.026 89 E CA 0.723 57.166 56.400 0.071 0.000 0.862 89 E CB -0.224 29.503 29.700 0.044 0.000 0.799 89 E HN 0.831 nan 8.360 nan 0.000 0.518 90 A N 1.587 124.449 122.820 0.070 0.000 2.016 90 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 90 A C 1.551 179.164 177.584 0.048 0.000 1.162 90 A CA 0.672 52.739 52.037 0.051 0.000 0.662 90 A CB -0.281 18.741 19.000 0.036 0.000 0.812 90 A HN 0.216 nan 8.150 nan 0.000 0.450 91 G N -0.043 108.806 108.800 0.081 0.000 2.442 91 G HA2 0.391 4.350 3.960 -0.000 0.000 0.249 91 G HA3 0.391 4.350 3.960 -0.000 0.000 0.249 91 G C 0.011 174.888 174.900 -0.038 0.000 1.263 91 G CA 0.430 45.532 45.100 0.004 0.000 0.846 91 G HN 0.270 nan 8.290 nan 0.000 0.555 92 S N 1.346 116.931 115.700 -0.191 0.000 2.489 92 S HA 0.477 4.947 4.470 -0.000 0.000 0.277 92 S C -0.355 174.013 174.600 -0.386 0.000 1.230 92 S CA -0.607 57.506 58.200 -0.144 0.000 1.053 92 S CB 0.195 63.338 63.200 -0.094 0.000 0.955 92 S HN 0.641 nan 8.310 nan 0.000 0.488 93 H N 1.338 120.412 119.070 0.006 0.000 2.797 93 H HA 0.555 5.111 4.556 -0.000 0.000 0.372 93 H C -0.488 174.852 175.328 0.020 0.000 1.168 93 H CA -0.577 55.446 56.048 -0.041 0.000 1.163 93 H CB 2.042 31.807 29.762 0.006 0.000 1.778 93 H HN 0.511 nan 8.280 nan 0.000 0.551 94 T N 1.754 116.358 114.554 0.083 0.000 2.824 94 T HA 0.474 4.824 4.350 -0.000 0.000 0.282 94 T C -0.845 173.997 174.700 0.236 0.000 0.993 94 T CA -0.726 61.452 62.100 0.131 0.000 0.967 94 T CB 1.125 70.028 68.868 0.058 0.000 0.960 94 T HN 0.207 nan 8.240 nan 0.000 0.441 95 V N 3.844 123.942 119.914 0.307 0.000 2.444 95 V HA 0.461 4.580 4.120 -0.000 0.000 0.294 95 V C -0.489 175.823 176.094 0.363 0.000 1.022 95 V CA -0.798 61.715 62.300 0.355 0.000 0.850 95 V CB 1.651 33.662 31.823 0.314 0.000 0.992 95 V HN 0.841 nan 8.190 nan 0.000 0.426 96 Q N 3.676 123.672 119.800 0.327 0.000 2.377 96 Q HA 0.721 5.061 4.340 -0.000 0.000 0.271 96 Q C -0.640 175.522 176.000 0.271 0.000 1.077 96 Q CA -0.734 55.254 55.803 0.309 0.000 0.820 96 Q CB 3.133 32.008 28.738 0.228 0.000 1.347 96 Q HN 0.660 nan 8.270 nan 0.000 0.444 97 R N 2.294 122.961 120.500 0.278 0.000 2.673 97 R HA 0.633 4.973 4.340 -0.000 0.000 0.281 97 R C -1.702 174.705 176.300 0.179 0.000 0.991 97 R CA -0.610 55.513 56.100 0.038 0.000 0.896 97 R CB 1.674 31.960 30.300 -0.023 0.000 1.201 97 R HN 0.642 nan 8.270 nan 0.000 0.457 98 M N 4.801 124.437 119.600 0.059 0.000 2.446 98 M HA 0.385 4.865 4.480 -0.000 0.000 0.294 98 M C -2.181 174.224 176.300 0.176 0.000 1.158 98 M CA -0.652 54.647 55.300 -0.002 0.000 0.899 98 M CB 2.011 34.602 32.600 -0.015 0.000 1.687 98 M HN 0.715 nan 8.290 nan 0.000 0.455 99 Y N 1.310 121.682 120.300 0.121 0.000 2.558 99 Y HA 0.859 5.409 4.550 -0.000 0.000 0.333 99 Y C -0.784 175.308 175.900 0.320 0.000 1.125 99 Y CA -0.478 57.823 58.100 0.335 0.000 1.039 99 Y CB 0.970 39.753 38.460 0.538 0.000 1.331 99 Y HN 0.934 nan 8.280 nan 0.000 0.456 100 G N -0.057 109.132 108.800 0.648 0.000 2.428 100 G HA2 0.560 4.520 3.960 -0.000 0.000 0.304 100 G HA3 0.560 4.520 3.960 -0.000 0.000 0.304 100 G C -1.694 173.518 174.900 0.520 0.000 1.303 100 G CA -0.421 44.978 45.100 0.497 0.000 0.825 100 G HN 1.656 nan 8.290 nan 0.000 0.484 101 c N -0.663 118.162 118.600 0.375 0.000 2.985 101 c HA 0.853 5.423 4.570 -0.000 0.000 0.314 101 c C -1.503 172.709 174.090 0.204 0.000 1.215 101 c CA -1.240 55.292 56.329 0.338 0.000 1.414 101 c CB 1.448 44.156 42.510 0.330 0.000 1.842 101 c HN 0.680 nan 8.230 nan 0.000 0.477 102 D N 1.244 121.708 120.400 0.107 0.000 2.252 102 D HA 0.693 5.333 4.640 -0.000 0.000 0.245 102 D C -0.158 176.102 176.300 -0.066 0.000 1.009 102 D CA -0.177 53.844 54.000 0.035 0.000 0.870 102 D CB 2.088 42.922 40.800 0.056 0.000 1.251 102 D HN 0.962 nan 8.370 nan 0.000 0.460 103 V N -1.559 118.348 119.914 -0.012 0.000 2.823 103 V HA 0.942 5.062 4.120 -0.000 0.000 0.312 103 V C 0.644 176.759 176.094 0.035 0.000 1.072 103 V CA -0.857 61.449 62.300 0.010 0.000 0.937 103 V CB 1.482 33.324 31.823 0.032 0.000 1.013 103 V HN 0.510 nan 8.190 nan 0.000 0.430 104 G N 0.946 109.780 108.800 0.057 0.000 2.516 104 G HA2 0.325 4.284 3.960 -0.000 0.000 0.276 104 G HA3 0.325 4.284 3.960 -0.000 0.000 0.276 104 G C 0.876 175.862 174.900 0.144 0.000 1.390 104 G CA 0.249 45.386 45.100 0.062 0.000 1.050 104 G HN 1.031 nan 8.290 nan 0.000 0.519 105 S N -0.224 115.542 115.700 0.109 0.000 2.419 105 S HA -0.143 4.326 4.470 -0.000 0.000 0.233 105 S C 1.914 176.645 174.600 0.219 0.000 1.016 105 S CA 1.806 60.094 58.200 0.146 0.000 0.974 105 S CB -0.315 62.922 63.200 0.060 0.000 0.786 105 S HN 0.691 nan 8.310 nan 0.000 0.492 106 D N -1.724 118.784 120.400 0.180 0.000 2.355 106 D HA -0.095 4.545 4.640 -0.000 0.000 0.218 106 D C 0.147 176.636 176.300 0.315 0.000 1.004 106 D CA 0.188 54.278 54.000 0.150 0.000 0.880 106 D CB -0.434 40.422 40.800 0.093 0.000 0.911 106 D HN 0.467 nan 8.370 nan 0.000 0.528 107 W N 0.433 121.769 121.300 0.060 0.000 2.046 107 W HA -0.217 4.442 4.660 -0.000 0.000 0.263 107 W C -0.103 176.451 176.519 0.059 0.000 1.048 107 W CA -0.450 56.933 57.345 0.064 0.000 0.474 107 W CB -2.178 27.303 29.460 0.036 0.000 2.069 107 W HN 0.042 nan 8.180 nan 0.000 1.264 108 R N 0.003 120.648 120.500 0.241 0.000 2.573 108 R HA 0.481 4.821 4.340 -0.000 0.000 0.272 108 R C 0.287 176.693 176.300 0.177 0.000 1.009 108 R CA -1.150 55.063 56.100 0.188 0.000 1.059 108 R CB 0.562 30.952 30.300 0.150 0.000 1.112 108 R HN -0.166 nan 8.270 nan 0.000 0.517 109 F N 1.674 121.651 119.950 0.045 0.000 2.629 109 F HA -0.136 4.391 4.527 -0.000 0.000 0.377 109 F C 0.662 176.483 175.800 0.036 0.000 1.101 109 F CA 0.476 58.495 58.000 0.032 0.000 1.301 109 F CB 0.496 39.504 39.000 0.013 0.000 1.062 109 F HN 0.356 nan 8.300 nan 0.000 0.583 110 L N 5.096 125.845 121.223 -0.791 0.000 2.713 110 L HA 0.393 4.732 4.340 -0.000 0.000 0.223 110 L C -0.330 176.044 176.870 -0.826 0.000 1.040 110 L CA 0.742 55.252 54.840 -0.549 0.000 0.894 110 L CB -0.132 41.778 42.059 -0.249 0.000 1.361 110 L HN 0.763 nan 8.230 nan 0.000 0.490 111 R N -1.519 118.269 120.500 -1.186 0.000 2.739 111 R HA 0.615 4.954 4.340 -0.000 0.000 0.266 111 R C -0.923 175.148 176.300 -0.381 0.000 1.044 111 R CA -0.464 55.183 56.100 -0.755 0.000 0.885 111 R CB 0.370 30.429 30.300 -0.400 0.000 1.260 111 R HN -0.001 nan 8.270 nan 0.000 0.477 112 G N 1.015 109.785 108.800 -0.050 0.000 2.524 112 G HA2 0.694 4.654 3.960 -0.000 0.000 0.310 112 G HA3 0.694 4.654 3.960 -0.000 0.000 0.310 112 G C -1.766 173.097 174.900 -0.062 0.000 1.279 112 G CA -0.604 44.629 45.100 0.222 0.000 0.974 112 G HN 0.343 nan 8.290 nan 0.000 0.484 113 Y N -0.795 119.678 120.300 0.288 0.000 2.570 113 Y HA 0.685 5.235 4.550 -0.000 0.000 0.345 113 Y C -0.120 176.051 175.900 0.452 0.000 1.014 113 Y CA -0.940 57.338 58.100 0.296 0.000 1.063 113 Y CB 2.896 41.492 38.460 0.227 0.000 1.272 113 Y HN 0.748 nan 8.280 nan 0.000 0.477 114 H N 0.351 119.709 119.070 0.481 0.000 3.291 114 H HA 0.371 4.927 4.556 -0.000 0.000 0.376 114 H C -1.729 173.943 175.328 0.573 0.000 1.598 114 H CA -0.408 55.954 56.048 0.524 0.000 1.599 114 H CB 0.218 30.269 29.762 0.482 0.000 2.255 114 H HN 0.690 nan 8.280 nan 0.000 0.686 115 Q N 1.659 121.631 119.800 0.286 0.000 2.378 115 Q HA 0.616 4.956 4.340 -0.000 0.000 0.276 115 Q C -1.300 174.829 176.000 0.215 0.000 1.083 115 Q CA -0.700 55.308 55.803 0.341 0.000 0.856 115 Q CB 2.357 31.285 28.738 0.316 0.000 1.383 115 Q HN 0.460 nan 8.270 nan 0.000 0.458 116 Y N -0.757 119.701 120.300 0.263 0.000 2.534 116 Y HA 0.781 5.331 4.550 -0.000 0.000 0.345 116 Y C -0.862 175.204 175.900 0.276 0.000 1.031 116 Y CA -0.928 57.325 58.100 0.254 0.000 1.022 116 Y CB 2.292 40.896 38.460 0.239 0.000 1.292 116 Y HN 0.666 nan 8.280 nan 0.000 0.459 117 A N 1.646 124.713 122.820 0.411 0.000 2.454 117 A HA 0.746 5.066 4.320 -0.000 0.000 0.302 117 A C -2.537 175.257 177.584 0.351 0.000 1.079 117 A CA -0.689 51.554 52.037 0.343 0.000 0.731 117 A CB 1.400 20.546 19.000 0.244 0.000 1.299 117 A HN 0.601 nan 8.150 nan 0.000 0.413 118 Y N 1.396 121.779 120.300 0.138 0.000 2.326 118 Y HA 0.405 4.955 4.550 -0.000 0.000 0.329 118 Y C -0.258 175.666 175.900 0.040 0.000 0.973 118 Y CA -1.166 56.959 58.100 0.042 0.000 1.162 118 Y CB 0.932 39.364 38.460 -0.048 0.000 1.147 118 Y HN 0.891 nan 8.280 nan 0.000 0.456 119 D N 4.448 124.712 120.400 -0.226 0.000 2.772 119 D HA -0.198 4.442 4.640 -0.000 0.000 0.233 119 D C 1.237 177.494 176.300 -0.072 0.000 1.143 119 D CA 1.877 55.746 54.000 -0.219 0.000 0.700 119 D CB -1.149 39.423 40.800 -0.380 0.000 1.076 119 D HN 1.232 nan 8.370 nan 0.000 0.430 120 G N -0.830 107.979 108.800 0.015 0.000 2.225 120 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.254 120 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.254 120 G C 0.286 175.230 174.900 0.073 0.000 0.988 120 G CA 0.673 45.800 45.100 0.044 0.000 0.625 120 G HN 0.465 nan 8.290 nan 0.000 0.527 121 K N 1.621 122.075 120.400 0.089 0.000 2.183 121 K HA 0.428 4.748 4.320 -0.000 0.000 0.274 121 K C -0.290 176.428 176.600 0.196 0.000 1.009 121 K CA -0.794 55.565 56.287 0.120 0.000 0.888 121 K CB 1.092 33.651 32.500 0.099 0.000 1.078 121 K HN 0.146 nan 8.250 nan 0.000 0.459 122 D N 1.906 122.416 120.400 0.183 0.000 2.533 122 D HA -0.129 4.511 4.640 -0.000 0.000 0.236 122 D C 0.032 176.496 176.300 0.273 0.000 1.137 122 D CA 0.863 54.998 54.000 0.226 0.000 0.867 122 D CB 0.524 41.430 40.800 0.177 0.000 1.170 122 D HN 0.531 nan 8.370 nan 0.000 0.474 123 Y N 3.128 123.538 120.300 0.183 0.000 2.453 123 Y HA 0.329 4.879 4.550 -0.000 0.000 0.273 123 Y C 0.411 176.362 175.900 0.086 0.000 1.130 123 Y CA 0.246 58.430 58.100 0.140 0.000 1.271 123 Y CB 0.597 39.145 38.460 0.146 0.000 1.253 123 Y HN 0.410 nan 8.280 nan 0.000 0.512 124 I N 0.581 121.285 120.570 0.224 0.000 2.802 124 I HA 0.672 4.842 4.170 -0.000 0.000 0.298 124 I C -1.820 174.538 176.117 0.403 0.000 1.176 124 I CA -1.072 60.308 61.300 0.134 0.000 1.025 124 I CB 2.127 40.057 38.000 -0.117 0.000 1.243 124 I HN 0.176 nan 8.210 nan 0.000 0.424 125 A N 6.168 129.265 122.820 0.462 0.000 2.459 125 A HA 0.571 4.890 4.320 -0.000 0.000 0.296 125 A C -1.611 176.320 177.584 0.578 0.000 1.039 125 A CA -0.512 51.843 52.037 0.530 0.000 0.698 125 A CB 1.469 20.678 19.000 0.348 0.000 1.261 125 A HN 0.657 nan 8.150 nan 0.000 0.405 126 L N 1.731 123.293 121.223 0.565 0.000 2.499 126 L HA 0.290 4.630 4.340 -0.000 0.000 0.273 126 L C 0.477 177.364 176.870 0.028 0.000 1.195 126 L CA 0.757 55.627 54.840 0.050 0.000 0.882 126 L CB 0.025 42.052 42.059 -0.053 0.000 1.133 126 L HN 0.695 nan 8.230 nan 0.000 0.483 127 K N 3.158 123.509 120.400 -0.082 0.000 2.138 127 K HA 0.055 4.375 4.320 -0.000 0.000 0.251 127 K C 0.975 177.531 176.600 -0.074 0.000 1.015 127 K CA -0.005 56.260 56.287 -0.036 0.000 0.917 127 K CB 0.702 33.182 32.500 -0.032 0.000 1.021 127 K HN 0.743 nan 8.250 nan 0.000 0.485 128 E N 1.369 121.537 120.200 -0.053 0.000 2.130 128 E HA -0.276 4.074 4.350 -0.000 0.000 0.196 128 E C 0.930 177.501 176.600 -0.048 0.000 0.998 128 E CA 1.932 58.292 56.400 -0.067 0.000 0.806 128 E CB 0.063 29.732 29.700 -0.053 0.000 0.738 128 E HN 0.640 nan 8.360 nan 0.000 0.459 129 D N 0.490 120.860 120.400 -0.049 0.000 2.392 129 D HA -0.197 4.443 4.640 -0.000 0.000 0.228 129 D C 1.133 177.394 176.300 -0.066 0.000 1.003 129 D CA 0.546 54.520 54.000 -0.042 0.000 0.917 129 D CB -0.412 40.364 40.800 -0.041 0.000 0.890 129 D HN 0.455 nan 8.370 nan 0.000 0.532 130 L N -1.568 119.592 121.223 -0.104 0.000 4.179 130 L HA -0.298 4.042 4.340 -0.000 0.000 0.418 130 L C 1.158 177.902 176.870 -0.210 0.000 1.168 130 L CA 0.722 55.474 54.840 -0.147 0.000 0.972 130 L CB -1.310 40.706 42.059 -0.072 0.000 2.005 130 L HN 0.257 nan 8.230 nan 0.000 0.935 131 R N -1.410 118.952 120.500 -0.229 0.000 2.612 131 R HA 0.198 4.538 4.340 -0.000 0.000 0.260 131 R C 0.700 176.837 176.300 -0.272 0.000 0.943 131 R CA 0.793 56.770 56.100 -0.204 0.000 1.036 131 R CB 1.072 31.319 30.300 -0.088 0.000 1.520 131 R HN 0.406 nan 8.270 nan 0.000 0.563 132 S N -0.377 115.138 115.700 -0.308 0.000 2.648 132 S HA 0.608 5.078 4.470 -0.000 0.000 0.305 132 S C -1.061 173.343 174.600 -0.327 0.000 1.094 132 S CA -0.778 57.290 58.200 -0.218 0.000 0.983 132 S CB 1.392 64.566 63.200 -0.043 0.000 1.101 132 S HN 0.203 nan 8.310 nan 0.000 0.514 133 W N 0.256 121.619 121.300 0.105 0.000 2.683 133 W HA 0.440 5.099 4.660 -0.000 0.000 0.329 133 W C -0.576 175.985 176.519 0.070 0.000 1.037 133 W CA -0.689 56.730 57.345 0.123 0.000 1.232 133 W CB 1.851 31.401 29.460 0.150 0.000 1.390 133 W HN 0.520 nan 8.180 nan 0.000 0.465 134 T N 3.254 117.998 114.554 0.317 0.000 2.782 134 T HA 0.425 4.775 4.350 -0.000 0.000 0.298 134 T C 0.256 175.025 174.700 0.116 0.000 0.944 134 T CA -0.242 61.964 62.100 0.177 0.000 1.001 134 T CB -0.008 68.951 68.868 0.152 0.000 0.932 134 T HN 0.467 nan 8.240 nan 0.000 0.524 135 A N 2.808 125.646 122.820 0.030 0.000 2.302 135 A HA 0.691 5.011 4.320 -0.000 0.000 0.295 135 A C 1.490 179.002 177.584 -0.120 0.000 1.235 135 A CA -0.472 51.487 52.037 -0.130 0.000 0.876 135 A CB 0.156 19.036 19.000 -0.199 0.000 1.133 135 A HN 0.893 nan 8.150 nan 0.000 0.533 136 A N 2.799 125.527 122.820 -0.152 0.000 1.865 136 A HA 0.032 4.351 4.320 -0.000 0.000 0.217 136 A C 1.049 178.585 177.584 -0.080 0.000 1.191 136 A CA 2.047 54.037 52.037 -0.078 0.000 0.623 136 A CB -0.394 18.580 19.000 -0.043 0.000 0.826 136 A HN 0.874 nan 8.150 nan 0.000 0.444 137 D N -3.907 116.407 120.400 -0.143 0.000 2.989 137 D HA 0.310 4.950 4.640 -0.000 0.000 0.284 137 D C 0.965 177.148 176.300 -0.194 0.000 1.212 137 D CA -0.580 53.354 54.000 -0.109 0.000 1.055 137 D CB -0.286 40.501 40.800 -0.023 0.000 1.351 137 D HN -0.022 nan 8.370 nan 0.000 0.611 138 M N 0.053 119.548 119.600 -0.175 0.000 2.132 138 M HA 0.010 4.490 4.480 -0.000 0.000 0.263 138 M C 2.123 178.182 176.300 -0.403 0.000 1.065 138 M CA 1.761 56.918 55.300 -0.238 0.000 1.122 138 M CB -1.374 31.118 32.600 -0.179 0.000 1.365 138 M HN 0.633 nan 8.290 nan 0.000 0.411 139 A N 0.470 123.023 122.820 -0.444 0.000 1.858 139 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 139 A C 2.402 179.560 177.584 -0.710 0.000 1.190 139 A CA 2.281 53.911 52.037 -0.678 0.000 0.617 139 A CB -1.054 17.551 19.000 -0.658 0.000 0.827 139 A HN 0.487 nan 8.150 nan 0.000 0.443 140 A N -1.067 121.322 122.820 -0.717 0.000 2.070 140 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 140 A C 2.063 179.207 177.584 -0.734 0.000 1.159 140 A CA 1.682 53.092 52.037 -1.045 0.000 0.656 140 A CB -0.480 17.922 19.000 -0.996 0.000 0.800 140 A HN 0.690 nan 8.150 nan 0.000 0.453 141 Q N -1.214 118.216 119.800 -0.617 0.000 2.123 141 Q HA -0.086 4.253 4.340 -0.000 0.000 0.199 141 Q C 2.097 177.446 176.000 -1.085 0.000 0.966 141 Q CA 1.687 57.081 55.803 -0.680 0.000 0.845 141 Q CB -0.218 28.250 28.738 -0.450 0.000 0.907 141 Q HN 0.657 nan 8.270 nan 0.000 0.439 142 T N 0.237 114.278 114.554 -0.855 0.000 2.684 142 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 142 T C 1.877 176.203 174.700 -0.623 0.000 1.036 142 T CA 1.762 63.422 62.100 -0.734 0.000 1.148 142 T CB -0.385 68.010 68.868 -0.788 0.000 0.863 142 T HN 0.317 nan 8.240 nan 0.000 0.436 143 T N 1.548 115.704 114.554 -0.663 0.000 2.746 143 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 143 T C 1.948 176.112 174.700 -0.893 0.000 1.039 143 T CA 1.194 62.850 62.100 -0.739 0.000 1.142 143 T CB -0.153 68.259 68.868 -0.761 0.000 0.866 143 T HN 0.407 nan 8.240 nan 0.000 0.444 144 K N 0.196 120.145 120.400 -0.752 0.000 1.991 144 K HA -0.219 4.100 4.320 -0.000 0.000 0.212 144 K C 2.242 178.722 176.600 -0.201 0.000 1.049 144 K CA 1.673 57.652 56.287 -0.513 0.000 0.932 144 K CB -0.193 32.117 32.500 -0.317 0.000 0.717 144 K HN 0.378 nan 8.250 nan 0.000 0.441 145 H N 0.829 119.780 119.070 -0.198 0.000 2.353 145 H HA -0.113 4.443 4.556 -0.000 0.000 0.298 145 H C 2.029 177.310 175.328 -0.079 0.000 1.103 145 H CA 1.496 57.476 56.048 -0.113 0.000 1.293 145 H CB -0.305 29.384 29.762 -0.120 0.000 1.372 145 H HN 0.276 nan 8.280 nan 0.000 0.501 146 K N -0.371 120.031 120.400 0.003 0.000 2.032 146 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 146 K C 2.150 178.866 176.600 0.193 0.000 1.048 146 K CA 1.399 57.721 56.287 0.058 0.000 0.927 146 K CB -0.135 32.377 32.500 0.019 0.000 0.712 146 K HN 0.262 nan 8.250 nan 0.000 0.441 147 W N 1.648 122.823 121.300 -0.209 0.000 2.436 147 W HA -0.050 4.610 4.660 -0.000 0.000 0.284 147 W C 1.768 178.230 176.519 -0.096 0.000 1.225 147 W CA 0.567 57.770 57.345 -0.236 0.000 1.271 147 W CB -0.527 28.567 29.460 -0.610 0.000 1.114 147 W HN 0.207 nan 8.180 nan 0.000 0.559 148 E N -0.223 120.070 120.200 0.154 0.000 2.107 148 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 148 E C 2.325 178.818 176.600 -0.180 0.000 0.982 148 E CA 1.263 57.717 56.400 0.090 0.000 0.809 148 E CB -0.370 29.403 29.700 0.122 0.000 0.756 148 E HN 0.120 nan 8.360 nan 0.000 0.459 149 A N 1.584 124.340 122.820 -0.107 0.000 1.873 149 A HA -0.033 4.287 4.320 -0.000 0.000 0.215 149 A C 2.328 179.812 177.584 -0.167 0.000 1.186 149 A CA 1.530 53.475 52.037 -0.153 0.000 0.616 149 A CB -0.502 18.483 19.000 -0.025 0.000 0.823 149 A HN 0.263 nan 8.150 nan 0.000 0.442 150 A N -1.694 121.102 122.820 -0.040 0.000 2.235 150 A HA 0.224 4.544 4.320 -0.000 0.000 0.208 150 A C 0.596 178.238 177.584 0.096 0.000 1.172 150 A CA 0.729 52.790 52.037 0.040 0.000 0.786 150 A CB -0.835 18.179 19.000 0.024 0.000 0.804 150 A HN 0.749 nan 8.150 nan 0.000 0.479 151 H N -2.513 116.594 119.070 0.062 0.000 2.680 151 H HA -0.129 4.427 4.556 -0.000 0.000 0.328 151 H C 0.892 176.235 175.328 0.025 0.000 1.139 151 H CA 0.317 56.403 56.048 0.062 0.000 1.124 151 H CB -1.987 27.793 29.762 0.030 0.000 1.584 151 H HN 0.166 nan 8.280 nan 0.000 0.410 152 V N -0.337 119.629 119.914 0.087 0.000 2.535 152 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 152 V C 2.438 178.585 176.094 0.089 0.000 1.045 152 V CA 1.816 64.092 62.300 -0.041 0.000 1.058 152 V CB -0.486 31.100 31.823 -0.395 0.000 0.689 152 V HN 0.804 nan 8.190 nan 0.000 0.461 153 A N 0.123 123.112 122.820 0.282 0.000 1.978 153 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 153 A C 2.082 179.658 177.584 -0.013 0.000 1.170 153 A CA 2.065 54.143 52.037 0.068 0.000 0.636 153 A CB -0.417 18.528 19.000 -0.091 0.000 0.810 153 A HN 0.585 nan 8.150 nan 0.000 0.448 154 E N -0.116 120.107 120.200 0.038 0.000 2.106 154 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 154 E C 2.242 178.832 176.600 -0.017 0.000 0.984 154 E CA 1.447 57.852 56.400 0.009 0.000 0.806 154 E CB -0.180 29.543 29.700 0.038 0.000 0.750 154 E HN 0.785 nan 8.360 nan 0.000 0.458 155 Q N -0.044 119.743 119.800 -0.022 0.000 2.172 155 Q HA -0.034 4.306 4.340 -0.000 0.000 0.200 155 Q C 2.204 178.175 176.000 -0.047 0.000 0.964 155 Q CA 0.689 56.466 55.803 -0.044 0.000 0.855 155 Q CB 0.000 28.692 28.738 -0.077 0.000 0.918 155 Q HN 0.282 nan 8.270 nan 0.000 0.444 156 L N 0.532 121.708 121.223 -0.078 0.000 2.027 156 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 156 L C 2.739 179.609 176.870 0.001 0.000 1.074 156 L CA 1.122 55.920 54.840 -0.070 0.000 0.745 156 L CB -0.285 41.683 42.059 -0.152 0.000 0.898 156 L HN 0.186 nan 8.230 nan 0.000 0.433 157 R N 0.154 120.622 120.500 -0.052 0.000 2.112 157 R HA -0.267 4.073 4.340 -0.000 0.000 0.242 157 R C 2.220 178.459 176.300 -0.101 0.000 1.137 157 R CA 1.945 57.992 56.100 -0.089 0.000 0.944 157 R CB -0.391 29.852 30.300 -0.094 0.000 0.857 157 R HN 0.386 nan 8.270 nan 0.000 0.435 158 A N -0.223 122.565 122.820 -0.052 0.000 1.940 158 A HA -0.225 4.094 4.320 -0.000 0.000 0.219 158 A C 2.025 179.616 177.584 0.011 0.000 1.176 158 A CA 1.510 53.525 52.037 -0.037 0.000 0.631 158 A CB -0.867 18.128 19.000 -0.009 0.000 0.814 158 A HN 0.669 nan 8.150 nan 0.000 0.446 159 Y N 0.533 120.800 120.300 -0.056 0.000 2.092 159 Y HA -0.115 4.434 4.550 -0.000 0.000 0.282 159 Y C 1.992 177.913 175.900 0.035 0.000 1.126 159 Y CA 1.821 59.920 58.100 -0.002 0.000 1.111 159 Y CB -0.556 37.889 38.460 -0.026 0.000 0.987 159 Y HN 0.185 nan 8.280 nan 0.000 0.489 160 L N 0.117 121.328 121.223 -0.020 0.000 2.081 160 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 160 L C 2.252 179.032 176.870 -0.149 0.000 1.080 160 L CA 2.003 56.833 54.840 -0.016 0.000 0.754 160 L CB -0.540 41.626 42.059 0.178 0.000 0.893 160 L HN 0.373 nan 8.230 nan 0.000 0.433 161 E N -0.722 119.235 120.200 -0.405 0.000 2.166 161 E HA -0.004 4.346 4.350 -0.000 0.000 0.192 161 E C 1.891 178.322 176.600 -0.282 0.000 0.967 161 E CA 0.578 56.578 56.400 -0.665 0.000 0.840 161 E CB 0.107 29.363 29.700 -0.740 0.000 0.795 161 E HN 0.508 nan 8.360 nan 0.000 0.470 162 G N 0.480 109.169 108.800 -0.186 0.000 2.593 162 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.212 162 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.212 162 G C 1.375 176.224 174.900 -0.084 0.000 1.934 162 G CA 0.638 45.675 45.100 -0.105 0.000 0.861 162 G HN 0.056 nan 8.290 nan 0.000 0.629 163 T N 0.516 115.049 114.554 -0.034 0.000 2.594 163 T HA -0.335 4.015 4.350 -0.000 0.000 0.266 163 T C 2.298 177.023 174.700 0.042 0.000 1.070 163 T CA 1.809 63.953 62.100 0.074 0.000 1.166 163 T CB -0.958 68.075 68.868 0.275 0.000 0.862 163 T HN 0.402 nan 8.240 nan 0.000 0.436 164 c N 0.989 119.383 118.600 -0.344 0.000 2.367 164 c HA -0.121 4.449 4.570 -0.000 0.000 0.276 164 c C 2.822 176.903 174.090 -0.015 0.000 1.195 164 c CA 1.133 57.296 56.329 -0.276 0.000 1.756 164 c CB -1.317 40.886 42.510 -0.512 0.000 2.046 164 c HN 0.444 nan 8.230 nan 0.000 0.453 165 V N 0.688 120.589 119.914 -0.022 0.000 2.343 165 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 165 V C 2.400 178.453 176.094 -0.070 0.000 1.051 165 V CA 2.464 64.768 62.300 0.007 0.000 1.036 165 V CB -0.773 31.097 31.823 0.078 0.000 0.654 165 V HN 0.630 nan 8.190 nan 0.000 0.451 166 E N -1.248 118.895 120.200 -0.094 0.000 2.051 166 E HA -0.267 4.083 4.350 -0.000 0.000 0.192 166 E C 2.039 178.449 176.600 -0.317 0.000 0.991 166 E CA 1.847 58.127 56.400 -0.199 0.000 0.799 166 E CB -0.235 29.317 29.700 -0.247 0.000 0.748 166 E HN 0.727 nan 8.360 nan 0.000 0.449 167 W N 0.642 121.788 121.300 -0.258 0.000 2.402 167 W HA -0.092 4.568 4.660 -0.000 0.000 0.286 167 W C 2.146 178.181 176.519 -0.805 0.000 1.221 167 W CA -0.001 57.028 57.345 -0.527 0.000 1.257 167 W CB -0.254 28.946 29.460 -0.433 0.000 1.120 167 W HN 0.122 nan 8.180 nan 0.000 0.551 168 L N 1.214 122.288 121.223 -0.249 0.000 1.989 168 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 168 L C 2.286 178.908 176.870 -0.415 0.000 1.071 168 L CA 1.979 56.665 54.840 -0.256 0.000 0.749 168 L CB -0.977 40.993 42.059 -0.148 0.000 0.890 168 L HN -0.073 nan 8.230 nan 0.000 0.431 169 R N -0.958 119.265 120.500 -0.462 0.000 2.105 169 R HA -0.173 4.166 4.340 -0.000 0.000 0.239 169 R C 2.455 178.537 176.300 -0.364 0.000 1.135 169 R CA 1.574 57.291 56.100 -0.637 0.000 0.967 169 R CB -0.498 29.620 30.300 -0.305 0.000 0.861 169 R HN 0.400 nan 8.270 nan 0.000 0.442 170 R N 0.098 120.433 120.500 -0.274 0.000 2.073 170 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 170 R C 1.734 178.029 176.300 -0.008 0.000 1.134 170 R CA 1.565 57.574 56.100 -0.151 0.000 0.952 170 R CB -0.215 29.943 30.300 -0.237 0.000 0.850 170 R HN 0.188 nan 8.270 nan 0.000 0.433 171 Y N 1.205 121.454 120.300 -0.086 0.000 2.128 171 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 171 Y C 2.325 177.956 175.900 -0.448 0.000 1.154 171 Y CA 0.867 58.857 58.100 -0.183 0.000 1.149 171 Y CB -0.941 37.390 38.460 -0.214 0.000 0.976 171 Y HN 0.063 nan 8.280 nan 0.000 0.505 172 L N 0.169 121.208 121.223 -0.307 0.000 2.013 172 L HA -0.270 4.069 4.340 -0.000 0.000 0.212 172 L C 2.491 179.250 176.870 -0.186 0.000 1.073 172 L CA 2.284 56.873 54.840 -0.417 0.000 0.753 172 L CB -0.643 40.957 42.059 -0.765 0.000 0.890 172 L HN 0.379 nan 8.230 nan 0.000 0.432 173 E N -0.751 119.422 120.200 -0.045 0.000 2.112 173 E HA -0.170 4.179 4.350 -0.000 0.000 0.190 173 E C 1.588 178.198 176.600 0.015 0.000 0.979 173 E CA 1.035 57.481 56.400 0.078 0.000 0.814 173 E CB -0.261 29.535 29.700 0.162 0.000 0.762 173 E HN 0.432 nan 8.360 nan 0.000 0.460 174 N N 0.971 119.677 118.700 0.009 0.000 2.409 174 N HA -0.014 4.726 4.740 -0.000 0.000 0.179 174 N C 1.253 176.775 175.510 0.021 0.000 1.032 174 N CA 1.317 54.403 53.050 0.061 0.000 0.898 174 N CB 0.294 38.881 38.487 0.167 0.000 0.971 174 N HN 0.351 nan 8.380 nan 0.000 0.441 175 G N 0.022 108.695 108.800 -0.212 0.000 4.044 175 G HA2 0.053 4.013 3.960 -0.000 0.000 0.297 175 G HA3 0.053 4.013 3.960 -0.000 0.000 0.297 175 G C 1.126 175.804 174.900 -0.371 0.000 1.101 175 G CA -0.354 44.477 45.100 -0.449 0.000 0.884 175 G HN 0.118 nan 8.290 nan 0.000 0.538 176 K N 0.893 121.189 120.400 -0.172 0.000 2.015 176 K HA -0.253 4.066 4.320 -0.000 0.000 0.220 176 K C 1.995 178.551 176.600 -0.073 0.000 1.055 176 K CA 2.096 58.329 56.287 -0.091 0.000 0.951 176 K CB -0.171 32.320 32.500 -0.016 0.000 0.725 176 K HN 0.349 nan 8.250 nan 0.000 0.449 177 E N -0.898 119.274 120.200 -0.047 0.000 2.171 177 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 177 E C 1.275 177.848 176.600 -0.045 0.000 0.997 177 E CA 1.863 58.250 56.400 -0.023 0.000 0.810 177 E CB 0.077 29.776 29.700 -0.002 0.000 0.738 177 E HN 0.488 nan 8.360 nan 0.000 0.467 178 T N 0.482 114.973 114.554 -0.104 0.000 2.914 178 T HA 0.045 4.395 4.350 -0.000 0.000 0.240 178 T C 1.914 176.502 174.700 -0.186 0.000 1.025 178 T CA 0.641 62.652 62.100 -0.148 0.000 1.198 178 T CB -0.231 68.556 68.868 -0.134 0.000 0.892 178 T HN 0.098 nan 8.240 nan 0.000 0.417 179 L N 0.804 121.875 121.223 -0.253 0.000 2.131 179 L HA -0.002 4.338 4.340 -0.000 0.000 0.210 179 L C 1.722 178.622 176.870 0.049 0.000 1.092 179 L CA 1.224 55.980 54.840 -0.141 0.000 0.759 179 L CB -0.489 41.342 42.059 -0.380 0.000 0.903 179 L HN 0.276 nan 8.230 nan 0.000 0.435 180 Q N 0.905 120.715 119.800 0.016 0.000 2.526 180 Q HA 0.166 4.506 4.340 -0.000 0.000 0.353 180 Q C -0.305 175.774 176.000 0.132 0.000 0.977 180 Q CA -0.188 55.687 55.803 0.121 0.000 1.027 180 Q CB 0.327 29.123 28.738 0.097 0.000 1.272 180 Q HN 0.408 nan 8.270 nan 0.000 0.420 181 R N -1.491 119.110 120.500 0.168 0.000 2.744 181 R HA 0.655 4.994 4.340 -0.000 0.000 0.279 181 R C -1.167 175.312 176.300 0.298 0.000 0.977 181 R CA -0.564 55.638 56.100 0.170 0.000 0.906 181 R CB 1.681 32.039 30.300 0.097 0.000 1.197 181 R HN -0.188 nan 8.270 nan 0.000 0.463 182 T N 1.634 116.347 114.554 0.264 0.000 2.881 182 T HA 0.269 4.619 4.350 -0.000 0.000 0.291 182 T C -1.419 173.475 174.700 0.323 0.000 0.990 182 T CA -0.804 61.498 62.100 0.337 0.000 0.976 182 T CB 1.377 70.383 68.868 0.229 0.000 0.970 182 T HN 0.481 nan 8.240 nan 0.000 0.438 183 D N 2.642 123.290 120.400 0.413 0.000 2.329 183 D HA 0.492 5.132 4.640 -0.000 0.000 0.232 183 D C 0.112 176.579 176.300 0.278 0.000 1.088 183 D CA -0.290 53.891 54.000 0.300 0.000 0.835 183 D CB 1.599 42.562 40.800 0.272 0.000 1.078 183 D HN 0.678 nan 8.370 nan 0.000 0.495 184 A N 4.408 127.343 122.820 0.193 0.000 2.425 184 A HA 0.388 4.708 4.320 -0.000 0.000 0.249 184 A C -2.103 175.497 177.584 0.027 0.000 1.084 184 A CA -0.937 51.159 52.037 0.099 0.000 0.781 184 A CB -0.026 19.042 19.000 0.114 0.000 1.019 184 A HN 0.326 nan 8.150 nan 0.000 0.490 185 P HA 0.146 nan 4.420 nan 0.000 0.271 185 P C -1.051 176.306 177.300 0.095 0.000 1.216 185 P CA -0.175 62.957 63.100 0.054 0.000 0.776 185 P CB 0.595 32.217 31.700 -0.131 0.000 0.881 186 K N 2.388 122.884 120.400 0.161 0.000 2.250 186 K HA 0.251 4.571 4.320 -0.000 0.000 0.280 186 K C 0.653 177.378 176.600 0.208 0.000 1.098 186 K CA -0.111 56.263 56.287 0.146 0.000 0.916 186 K CB -0.190 32.387 32.500 0.127 0.000 1.209 186 K HN 0.491 nan 8.250 nan 0.000 0.461 187 T N 0.308 114.964 114.554 0.170 0.000 2.918 187 T HA 0.524 4.874 4.350 -0.000 0.000 0.283 187 T C 0.119 174.987 174.700 0.279 0.000 1.001 187 T CA -0.555 61.662 62.100 0.195 0.000 1.041 187 T CB 1.321 70.242 68.868 0.088 0.000 1.028 187 T HN 0.763 nan 8.240 nan 0.000 0.511 188 H N -0.212 118.977 119.070 0.198 0.000 2.984 188 H HA 0.365 4.920 4.556 -0.000 0.000 0.298 188 H C -2.205 173.331 175.328 0.346 0.000 1.378 188 H CA -1.090 55.075 56.048 0.195 0.000 1.241 188 H CB 0.650 30.480 29.762 0.115 0.000 1.894 188 H HN 0.698 nan 8.280 nan 0.000 0.511 189 M N 1.770 121.577 119.600 0.345 0.000 2.662 189 M HA 0.453 4.932 4.480 -0.000 0.000 0.310 189 M C -0.318 176.331 176.300 0.581 0.000 1.204 189 M CA -0.779 54.781 55.300 0.433 0.000 0.891 189 M CB 2.591 35.531 32.600 0.567 0.000 1.732 189 M HN 0.794 nan 8.290 nan 0.000 0.467 190 T N -2.501 112.333 114.554 0.466 0.000 2.887 190 T HA 0.486 4.835 4.350 -0.000 0.000 0.288 190 T C -1.141 173.612 174.700 0.088 0.000 1.021 190 T CA -0.708 61.610 62.100 0.363 0.000 1.000 190 T CB 1.659 70.708 68.868 0.302 0.000 1.034 190 T HN 0.739 nan 8.240 nan 0.000 0.467 191 H N 2.012 120.962 119.070 -0.200 0.000 2.906 191 H HA 0.307 4.863 4.556 -0.000 0.000 0.324 191 H C -1.456 173.736 175.328 -0.227 0.000 0.973 191 H CA -0.389 55.333 56.048 -0.543 0.000 1.321 191 H CB 0.928 29.841 29.762 -1.415 0.000 1.535 191 H HN 0.897 nan 8.280 nan 0.000 0.518 192 H N 3.678 122.461 119.070 -0.478 0.000 2.547 192 H HA 0.485 5.041 4.556 -0.001 0.000 0.342 192 H C -1.233 173.880 175.328 -0.358 0.000 1.048 192 H CA -0.586 55.294 56.048 -0.280 0.000 1.204 192 H CB 1.517 31.164 29.762 -0.192 0.000 1.493 192 H HN 0.724 nan 8.280 nan 0.000 0.511 193 A N 4.536 126.925 122.820 -0.719 0.000 2.451 193 A HA 0.239 4.558 4.320 -0.000 0.000 0.266 193 A C 1.314 178.391 177.584 -0.845 0.000 1.119 193 A CA 0.141 51.812 52.037 -0.609 0.000 0.786 193 A CB -0.043 18.768 19.000 -0.315 0.000 1.061 193 A HN 0.691 nan 8.150 nan 0.000 0.503 194 V N 0.965 120.549 119.914 -0.549 0.000 3.125 194 V HA 0.264 4.384 4.120 -0.000 0.000 0.249 194 V C 0.751 176.695 176.094 -0.249 0.000 1.113 194 V CA 1.392 63.471 62.300 -0.369 0.000 1.106 194 V CB -1.120 30.546 31.823 -0.261 0.000 0.768 194 V HN 1.255 nan 8.190 nan 0.000 0.468 195 S N 0.536 116.076 115.700 -0.267 0.000 2.752 195 S HA 0.375 4.845 4.470 -0.000 0.000 0.284 195 S C -0.106 174.429 174.600 -0.108 0.000 1.189 195 S CA 0.124 58.224 58.200 -0.165 0.000 0.835 195 S CB 1.149 64.214 63.200 -0.224 0.000 1.192 195 S HN 0.379 nan 8.310 nan 0.000 0.506 196 D N -0.290 120.145 120.400 0.058 0.000 2.363 196 D HA 0.038 4.678 4.640 -0.000 0.000 0.226 196 D C 1.072 177.453 176.300 0.135 0.000 1.020 196 D CA 0.806 54.853 54.000 0.079 0.000 0.892 196 D CB -0.384 40.467 40.800 0.086 0.000 0.900 196 D HN 0.745 nan 8.370 nan 0.000 0.531 197 H N -1.905 117.127 119.070 -0.064 0.000 3.540 197 H HA 0.439 4.995 4.556 -0.001 0.000 0.259 197 H C -0.402 174.881 175.328 -0.076 0.000 1.197 197 H CA -0.382 55.632 56.048 -0.056 0.000 1.136 197 H CB 0.107 29.844 29.762 -0.043 0.000 1.605 197 H HN 0.084 nan 8.280 nan 0.000 0.657 198 E N 0.460 120.409 120.200 -0.419 0.000 2.433 198 E HA 0.766 5.116 4.350 -0.000 0.000 0.278 198 E C -1.420 174.961 176.600 -0.365 0.000 0.976 198 E CA -1.063 55.105 56.400 -0.387 0.000 0.793 198 E CB 2.981 32.391 29.700 -0.482 0.000 1.311 198 E HN 0.337 nan 8.360 nan 0.000 0.460 199 A N 0.742 123.323 122.820 -0.397 0.000 2.594 199 A HA 0.655 4.975 4.320 -0.000 0.000 0.295 199 A C -1.055 176.189 177.584 -0.567 0.000 1.071 199 A CA -0.650 51.065 52.037 -0.537 0.000 0.685 199 A CB 1.921 20.507 19.000 -0.691 0.000 1.285 199 A HN 0.374 nan 8.150 nan 0.000 0.405 200 T N 1.587 115.804 114.554 -0.561 0.000 2.799 200 T HA 0.538 4.888 4.350 -0.000 0.000 0.286 200 T C -0.864 173.515 174.700 -0.536 0.000 0.973 200 T CA -0.071 61.755 62.100 -0.456 0.000 1.035 200 T CB 0.732 69.436 68.868 -0.273 0.000 0.932 200 T HN 0.422 nan 8.240 nan 0.000 0.469 201 L N 3.686 124.606 121.223 -0.504 0.000 2.319 201 L HA 0.517 4.857 4.340 -0.000 0.000 0.281 201 L C -0.044 176.736 176.870 -0.150 0.000 1.005 201 L CA -0.355 54.256 54.840 -0.382 0.000 0.828 201 L CB 1.101 42.799 42.059 -0.601 0.000 1.227 201 L HN 0.493 nan 8.230 nan 0.000 0.415 202 R N 3.274 123.793 120.500 0.032 0.000 2.445 202 R HA 0.548 4.888 4.340 -0.000 0.000 0.308 202 R C -1.380 175.041 176.300 0.202 0.000 0.961 202 R CA -0.460 55.662 56.100 0.036 0.000 0.862 202 R CB 1.467 31.575 30.300 -0.321 0.000 1.144 202 R HN 0.691 nan 8.270 nan 0.000 0.447 203 c N 5.789 124.509 118.600 0.199 0.000 2.303 203 c HA 0.573 5.143 4.570 -0.000 0.000 0.326 203 c C -1.104 172.935 174.090 -0.086 0.000 1.285 203 c CA -0.648 55.712 56.329 0.052 0.000 1.675 203 c CB -0.226 42.149 42.510 -0.225 0.000 2.289 203 c HN 0.873 nan 8.230 nan 0.000 0.512 204 W N 3.951 125.185 121.300 -0.109 0.000 2.606 204 W HA 0.633 5.293 4.660 -0.001 0.000 0.332 204 W C -0.118 176.420 176.519 0.032 0.000 1.052 204 W CA -0.425 56.891 57.345 -0.047 0.000 1.223 204 W CB 1.601 30.866 29.460 -0.325 0.000 1.383 204 W HN 0.898 nan 8.180 nan 0.000 0.524 205 A N 4.568 127.635 122.820 0.411 0.000 2.340 205 A HA 0.837 5.157 4.320 -0.000 0.000 0.297 205 A C -1.349 176.593 177.584 0.597 0.000 1.195 205 A CA -0.493 51.739 52.037 0.325 0.000 0.769 205 A CB 0.367 19.398 19.000 0.052 0.000 1.163 205 A HN 0.676 nan 8.150 nan 0.000 0.472 206 L N 0.776 122.306 121.223 0.511 0.000 2.309 206 L HA 0.616 4.956 4.340 -0.000 0.000 0.261 206 L C 0.911 177.963 176.870 0.303 0.000 1.021 206 L CA -1.021 54.064 54.840 0.409 0.000 0.823 206 L CB 1.887 44.118 42.059 0.287 0.000 1.366 206 L HN 0.708 nan 8.230 nan 0.000 0.423 207 S N 1.005 116.775 115.700 0.118 0.000 3.614 207 S HA -0.208 4.262 4.470 -0.000 0.000 0.360 207 S C -0.455 174.232 174.600 0.144 0.000 1.023 207 S CA 0.782 59.020 58.200 0.064 0.000 1.114 207 S CB -1.315 61.929 63.200 0.074 0.000 0.907 207 S HN 0.488 nan 8.310 nan 0.000 0.470 208 F N -0.642 119.377 119.950 0.116 0.000 2.492 208 F HA 0.853 5.380 4.527 -0.000 0.000 0.327 208 F C -0.678 175.345 175.800 0.372 0.000 1.079 208 F CA -1.533 56.514 58.000 0.077 0.000 0.967 208 F CB 0.922 39.764 39.000 -0.263 0.000 1.169 208 F HN 0.066 nan 8.300 nan 0.000 0.472 209 Y N 3.621 124.231 120.300 0.516 0.000 2.442 209 Y HA 0.505 5.054 4.550 -0.000 0.000 0.330 209 Y C -2.871 173.356 175.900 0.546 0.000 1.100 209 Y CA -2.335 56.083 58.100 0.530 0.000 1.034 209 Y CB 2.544 41.202 38.460 0.330 0.000 1.285 209 Y HN 0.541 nan 8.280 nan 0.000 0.440 210 P HA 0.164 nan 4.420 nan 0.000 0.277 210 P C -0.154 177.112 177.300 -0.056 0.000 1.276 210 P CA 0.338 63.031 63.100 -0.677 0.000 0.788 210 P CB 0.971 32.338 31.700 -0.555 0.000 1.114 211 A N -0.952 121.604 122.820 -0.440 0.000 2.121 211 A HA -0.095 4.224 4.320 -0.000 0.000 0.218 211 A C 1.122 178.698 177.584 -0.014 0.000 1.154 211 A CA 0.910 52.669 52.037 -0.463 0.000 0.679 211 A CB -1.059 17.189 19.000 -1.253 0.000 0.795 211 A HN 0.564 nan 8.150 nan 0.000 0.458 212 E N 0.169 120.313 120.200 -0.093 0.000 2.415 212 E HA 0.413 4.763 4.350 -0.000 0.000 0.260 212 E C -0.534 176.047 176.600 -0.033 0.000 1.016 212 E CA 0.426 56.772 56.400 -0.091 0.000 0.924 212 E CB -0.017 29.590 29.700 -0.155 0.000 0.961 212 E HN 0.429 nan 8.360 nan 0.000 0.459 213 I N 2.724 123.260 120.570 -0.057 0.000 2.947 213 I HA 0.349 4.518 4.170 -0.000 0.000 0.301 213 I C -1.396 174.662 176.117 -0.098 0.000 1.453 213 I CA -0.405 60.834 61.300 -0.102 0.000 0.984 213 I CB 2.299 40.107 38.000 -0.321 0.000 1.333 213 I HN 0.428 nan 8.210 nan 0.000 0.475 214 T N 6.198 120.694 114.554 -0.097 0.000 2.840 214 T HA 0.568 4.918 4.350 -0.000 0.000 0.287 214 T C -1.252 173.399 174.700 -0.082 0.000 0.991 214 T CA -0.285 61.770 62.100 -0.075 0.000 0.964 214 T CB 1.374 70.207 68.868 -0.058 0.000 0.954 214 T HN 0.311 nan 8.240 nan 0.000 0.438 215 L N 4.026 125.204 121.223 -0.075 0.000 2.415 215 L HA 0.637 4.977 4.340 -0.000 0.000 0.268 215 L C -0.587 176.247 176.870 -0.061 0.000 0.984 215 L CA 0.092 54.879 54.840 -0.088 0.000 0.853 215 L CB 1.271 43.275 42.059 -0.091 0.000 1.215 215 L HN 0.679 nan 8.230 nan 0.000 0.419 216 T N 2.046 116.564 114.554 -0.059 0.000 2.907 216 T HA 0.513 4.863 4.350 -0.000 0.000 0.292 216 T C -1.152 173.561 174.700 0.022 0.000 1.043 216 T CA -0.380 61.725 62.100 0.009 0.000 1.003 216 T CB 1.283 70.156 68.868 0.008 0.000 1.084 216 T HN 0.418 nan 8.240 nan 0.000 0.483 217 W N 1.024 122.408 121.300 0.139 0.000 2.639 217 W HA 0.629 5.289 4.660 -0.000 0.000 0.347 217 W C 0.066 176.685 176.519 0.166 0.000 1.067 217 W CA -0.536 56.928 57.345 0.198 0.000 1.218 217 W CB 1.477 31.050 29.460 0.188 0.000 1.393 217 W HN 0.429 nan 8.180 nan 0.000 0.557 218 Q N 1.903 122.031 119.800 0.548 0.000 2.379 218 Q HA 0.414 4.754 4.340 -0.000 0.000 0.278 218 Q C -1.092 174.989 176.000 0.135 0.000 1.068 218 Q CA -1.257 54.707 55.803 0.268 0.000 0.816 218 Q CB 3.149 32.006 28.738 0.198 0.000 1.387 218 Q HN 0.382 nan 8.270 nan 0.000 0.413 219 R N 1.813 122.255 120.500 -0.096 0.000 2.360 219 R HA 0.191 4.531 4.340 -0.000 0.000 0.318 219 R C -0.978 175.211 176.300 -0.184 0.000 0.950 219 R CA -0.078 55.776 56.100 -0.409 0.000 0.837 219 R CB 0.566 30.489 30.300 -0.629 0.000 1.165 219 R HN 0.676 nan 8.270 nan 0.000 0.458 220 D N 3.311 123.636 120.400 -0.124 0.000 3.012 220 D HA -0.192 4.448 4.640 -0.000 0.000 0.222 220 D C 0.720 177.014 176.300 -0.010 0.000 1.167 220 D CA 2.044 56.016 54.000 -0.048 0.000 0.854 220 D CB -0.957 39.810 40.800 -0.056 0.000 1.107 220 D HN 1.052 nan 8.370 nan 0.000 0.421 221 G N -0.638 108.172 108.800 0.015 0.000 2.194 221 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.236 221 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.236 221 G C -0.037 174.860 174.900 -0.006 0.000 0.987 221 G CA 0.270 45.384 45.100 0.022 0.000 0.635 221 G HN 0.469 nan 8.290 nan 0.000 0.520 222 E N 1.535 121.727 120.200 -0.015 0.000 2.249 222 E HA 0.454 4.804 4.350 -0.000 0.000 0.280 222 E C -0.483 176.116 176.600 -0.001 0.000 1.016 222 E CA -0.710 55.680 56.400 -0.017 0.000 0.830 222 E CB 1.218 30.904 29.700 -0.024 0.000 1.081 222 E HN 0.299 nan 8.360 nan 0.000 0.395 223 D N 2.286 122.685 120.400 -0.001 0.000 2.399 223 D HA -0.011 4.629 4.640 -0.000 0.000 0.241 223 D C 0.183 176.515 176.300 0.053 0.000 1.133 223 D CA 0.349 54.362 54.000 0.023 0.000 0.890 223 D CB 0.919 41.720 40.800 0.001 0.000 1.201 223 D HN 0.362 nan 8.370 nan 0.000 0.432 224 Q N 1.138 121.002 119.800 0.106 0.000 2.211 224 Q HA 0.080 4.419 4.340 -0.000 0.000 0.301 224 Q C 1.193 177.260 176.000 0.112 0.000 0.884 224 Q CA -0.052 55.821 55.803 0.118 0.000 1.115 224 Q CB 0.664 29.514 28.738 0.187 0.000 1.217 224 Q HN 0.524 nan 8.270 nan 0.000 0.451 225 T N -0.743 113.858 114.554 0.078 0.000 2.665 225 T HA -0.227 4.122 4.350 -0.000 0.000 0.268 225 T C 1.666 176.398 174.700 0.052 0.000 1.035 225 T CA 1.164 63.301 62.100 0.063 0.000 1.151 225 T CB 0.037 68.926 68.868 0.035 0.000 0.862 225 T HN 0.233 nan 8.240 nan 0.000 0.438 226 Q N 1.281 121.106 119.800 0.041 0.000 2.226 226 Q HA -0.090 4.249 4.340 -0.000 0.000 0.204 226 Q C 1.013 177.034 176.000 0.034 0.000 0.975 226 Q CA 1.477 57.299 55.803 0.031 0.000 0.866 226 Q CB -0.364 28.389 28.738 0.024 0.000 0.915 226 Q HN 0.720 nan 8.270 nan 0.000 0.440 227 D N -0.520 119.909 120.400 0.048 0.000 2.398 227 D HA 0.061 4.701 4.640 -0.000 0.000 0.210 227 D C -0.318 176.008 176.300 0.043 0.000 1.094 227 D CA 0.112 54.136 54.000 0.040 0.000 0.839 227 D CB 0.647 41.474 40.800 0.046 0.000 0.963 227 D HN -0.070 nan 8.370 nan 0.000 0.506 228 T N 0.549 115.149 114.554 0.077 0.000 2.907 228 T HA 0.218 4.568 4.350 -0.000 0.000 0.284 228 T C -0.074 174.684 174.700 0.096 0.000 1.004 228 T CA -0.496 61.672 62.100 0.114 0.000 1.063 228 T CB 1.832 70.824 68.868 0.207 0.000 0.992 228 T HN -0.105 nan 8.240 nan 0.000 0.483 229 E N 2.382 122.662 120.200 0.132 0.000 2.063 229 E HA 0.300 4.650 4.350 -0.000 0.000 0.265 229 E C -1.373 175.309 176.600 0.138 0.000 0.919 229 E CA -0.578 55.905 56.400 0.139 0.000 0.756 229 E CB 0.957 30.793 29.700 0.226 0.000 1.120 229 E HN 0.259 nan 8.360 nan 0.000 0.414 230 L N 5.191 126.408 121.223 -0.010 0.000 2.313 230 L HA 0.310 4.650 4.340 -0.000 0.000 0.283 230 L C -0.465 176.220 176.870 -0.308 0.000 1.013 230 L CA -0.813 53.961 54.840 -0.112 0.000 0.816 230 L CB 1.479 43.515 42.059 -0.038 0.000 1.236 230 L HN 0.192 nan 8.230 nan 0.000 0.419 231 V N 1.488 121.046 119.914 -0.593 0.000 2.997 231 V HA 0.537 4.656 4.120 -0.000 0.000 0.311 231 V C 0.212 176.100 176.094 -0.344 0.000 1.066 231 V CA -0.870 61.063 62.300 -0.612 0.000 1.039 231 V CB 1.344 32.531 31.823 -1.060 0.000 1.081 231 V HN 0.885 nan 8.190 nan 0.000 0.467 232 E N 1.131 121.184 120.200 -0.245 0.000 2.360 232 E HA 0.132 4.482 4.350 -0.000 0.000 0.269 232 E C -0.253 176.289 176.600 -0.096 0.000 1.022 232 E CA -0.324 55.993 56.400 -0.138 0.000 0.887 232 E CB 0.698 30.337 29.700 -0.103 0.000 0.990 232 E HN 0.880 nan 8.360 nan 0.000 0.426 233 T N 5.186 119.722 114.554 -0.030 0.000 2.778 233 T HA 0.008 4.358 4.350 -0.000 0.000 0.282 233 T C -0.129 174.624 174.700 0.089 0.000 0.983 233 T CA 0.261 62.402 62.100 0.069 0.000 1.193 233 T CB -0.033 68.891 68.868 0.093 0.000 0.938 233 T HN 0.328 nan 8.240 nan 0.000 0.523 234 R N 4.711 125.285 120.500 0.123 0.000 2.486 234 R HA 0.448 4.787 4.340 -0.000 0.000 0.286 234 R C -2.459 173.959 176.300 0.197 0.000 0.999 234 R CA -2.063 54.113 56.100 0.127 0.000 0.993 234 R CB 0.381 30.735 30.300 0.091 0.000 1.084 234 R HN 0.353 nan 8.270 nan 0.000 0.487 235 P HA 0.088 nan 4.420 nan 0.000 0.286 235 P C -0.396 176.834 177.300 -0.117 0.000 1.269 235 P CA -0.210 62.868 63.100 -0.037 0.000 0.787 235 P CB 1.741 33.447 31.700 0.010 0.000 0.920 236 A N 3.449 126.124 122.820 -0.242 0.000 2.015 236 A HA 0.182 4.501 4.320 -0.000 0.000 0.219 236 A C 1.698 179.216 177.584 -0.111 0.000 1.163 236 A CA 1.804 53.758 52.037 -0.138 0.000 0.646 236 A CB -1.364 17.537 19.000 -0.165 0.000 0.806 236 A HN 0.703 nan 8.150 nan 0.000 0.448 237 G N -0.573 108.136 108.800 -0.152 0.000 2.231 237 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.206 237 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.206 237 G C 0.317 175.150 174.900 -0.111 0.000 0.996 237 G CA 0.782 45.820 45.100 -0.104 0.000 0.645 237 G HN 0.841 nan 8.290 nan 0.000 0.498 238 D N -0.122 120.194 120.400 -0.140 0.000 2.501 238 D HA 0.448 5.087 4.640 -0.000 0.000 0.224 238 D C 1.598 177.810 176.300 -0.146 0.000 1.202 238 D CA 0.497 54.426 54.000 -0.117 0.000 0.829 238 D CB -0.178 40.567 40.800 -0.092 0.000 1.023 238 D HN 1.565 nan 8.370 nan 0.000 0.499 239 G N 0.173 108.843 108.800 -0.216 0.000 2.195 239 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.224 239 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.224 239 G C 0.441 175.138 174.900 -0.338 0.000 0.990 239 G CA 0.303 45.267 45.100 -0.227 0.000 0.639 239 G HN 0.809 nan 8.290 nan 0.000 0.514 240 T N -1.370 112.924 114.554 -0.434 0.000 2.949 240 T HA 0.839 5.189 4.350 -0.000 0.000 0.287 240 T C -0.133 174.020 174.700 -0.912 0.000 1.034 240 T CA -0.842 60.998 62.100 -0.433 0.000 1.018 240 T CB 2.350 71.119 68.868 -0.165 0.000 1.135 240 T HN 0.401 nan 8.240 nan 0.000 0.532 241 F N -0.325 119.335 119.950 -0.484 0.000 2.661 241 F HA 0.720 5.247 4.527 -0.000 0.000 0.347 241 F C 0.459 175.796 175.800 -0.772 0.000 1.086 241 F CA -1.052 56.566 58.000 -0.635 0.000 1.016 241 F CB 1.820 40.390 39.000 -0.717 0.000 1.368 241 F HN 0.585 nan 8.300 nan 0.000 0.505 242 Q N 0.317 120.054 119.800 -0.106 0.000 2.501 242 Q HA 0.612 4.952 4.340 -0.000 0.000 0.288 242 Q C -1.558 174.683 176.000 0.403 0.000 1.051 242 Q CA -1.333 54.625 55.803 0.258 0.000 0.788 242 Q CB 3.810 32.726 28.738 0.296 0.000 1.469 242 Q HN 0.511 nan 8.270 nan 0.000 0.416 243 K N 1.140 121.804 120.400 0.440 0.000 2.653 243 K HA 0.349 4.668 4.320 -0.000 0.000 0.274 243 K C -2.128 174.540 176.600 0.113 0.000 0.974 243 K CA -0.508 55.885 56.287 0.175 0.000 0.868 243 K CB 1.626 34.242 32.500 0.194 0.000 1.408 243 K HN 0.778 nan 8.250 nan 0.000 0.397 244 W N 1.110 122.296 121.300 -0.190 0.000 3.107 244 W HA 0.808 5.467 4.660 -0.000 0.000 0.331 244 W C -1.897 174.488 176.519 -0.224 0.000 1.204 244 W CA -1.070 56.033 57.345 -0.404 0.000 1.184 244 W CB 1.515 30.354 29.460 -1.035 0.000 1.421 244 W HN 0.676 nan 8.180 nan 0.000 0.544 245 A N 1.646 124.662 122.820 0.326 0.000 2.359 245 A HA 0.866 5.186 4.320 -0.000 0.000 0.303 245 A C -1.207 176.729 177.584 0.587 0.000 1.066 245 A CA -0.502 51.772 52.037 0.395 0.000 0.730 245 A CB 1.214 20.360 19.000 0.245 0.000 1.211 245 A HN 1.229 nan 8.150 nan 0.000 0.439 246 A N 1.344 124.444 122.820 0.466 0.000 2.413 246 A HA 0.896 5.216 4.320 -0.000 0.000 0.307 246 A C -0.437 177.088 177.584 -0.099 0.000 1.087 246 A CA -0.177 51.951 52.037 0.151 0.000 0.750 246 A CB 1.551 20.536 19.000 -0.025 0.000 1.296 246 A HN 2.239 nan 8.150 nan 0.000 0.423 247 V N -0.663 118.979 119.914 -0.453 0.000 2.971 247 V HA 0.809 4.929 4.120 -0.000 0.000 0.309 247 V C -0.295 175.493 176.094 -0.510 0.000 1.130 247 V CA -0.758 61.249 62.300 -0.489 0.000 0.964 247 V CB 1.150 32.553 31.823 -0.699 0.000 1.029 247 V HN 1.466 nan 8.190 nan 0.000 0.427 248 V N 1.520 121.212 119.914 -0.370 0.000 2.368 248 V HA 0.741 4.860 4.120 -0.000 0.000 0.266 248 V C 0.055 175.895 176.094 -0.423 0.000 1.045 248 V CA -0.401 61.681 62.300 -0.363 0.000 0.899 248 V CB 0.699 32.378 31.823 -0.240 0.000 1.006 248 V HN 0.758 nan 8.190 nan 0.000 0.470 249 V N 7.298 126.893 119.914 -0.533 0.000 2.394 249 V HA 0.406 4.526 4.120 -0.000 0.000 0.282 249 V C -2.158 173.768 176.094 -0.280 0.000 1.031 249 V CA -1.848 60.130 62.300 -0.538 0.000 0.881 249 V CB 1.622 33.022 31.823 -0.704 0.000 0.982 249 V HN 0.796 nan 8.190 nan 0.000 0.451 250 P HA 0.178 nan 4.420 nan 0.000 0.276 250 P C -0.080 177.195 177.300 -0.041 0.000 1.243 250 P CA 0.000 63.060 63.100 -0.067 0.000 0.768 250 P CB 0.468 32.173 31.700 0.009 0.000 0.856 251 S N 2.709 118.382 115.700 -0.045 0.000 2.599 251 S HA 0.203 4.673 4.470 -0.000 0.000 0.303 251 S C 1.670 176.286 174.600 0.026 0.000 1.267 251 S CA 1.414 59.609 58.200 -0.010 0.000 1.055 251 S CB -0.667 62.532 63.200 -0.002 0.000 0.790 251 S HN 0.931 nan 8.310 nan 0.000 0.500 252 G N 2.398 111.223 108.800 0.042 0.000 2.179 252 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.260 252 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.260 252 G C 0.375 175.327 174.900 0.086 0.000 0.977 252 G CA 0.486 45.621 45.100 0.060 0.000 0.641 252 G HN 0.678 nan 8.290 nan 0.000 0.533 253 Q N -0.745 119.116 119.800 0.102 0.000 2.217 253 Q HA 0.237 4.576 4.340 -0.000 0.000 0.217 253 Q C 1.835 177.996 176.000 0.268 0.000 0.844 253 Q CA 0.246 56.156 55.803 0.178 0.000 0.957 253 Q CB 0.316 29.188 28.738 0.223 0.000 1.127 253 Q HN 0.518 nan 8.270 nan 0.000 0.503 254 E N 1.507 121.817 120.200 0.183 0.000 2.114 254 E HA -0.265 4.085 4.350 -0.000 0.000 0.199 254 E C 1.939 178.751 176.600 0.352 0.000 1.008 254 E CA 1.645 58.182 56.400 0.228 0.000 0.810 254 E CB -0.022 29.821 29.700 0.238 0.000 0.739 254 E HN 0.374 nan 8.360 nan 0.000 0.456 255 Q N 0.404 120.369 119.800 0.275 0.000 2.291 255 Q HA -0.117 4.223 4.340 -0.000 0.000 0.206 255 Q C 1.709 177.830 176.000 0.202 0.000 0.976 255 Q CA 1.169 57.106 55.803 0.223 0.000 0.875 255 Q CB -0.276 28.552 28.738 0.149 0.000 0.927 255 Q HN 0.320 nan 8.270 nan 0.000 0.450 256 R N -0.328 120.296 120.500 0.208 0.000 2.148 256 R HA 0.039 4.379 4.340 -0.000 0.000 0.223 256 R C 0.070 176.367 176.300 -0.006 0.000 1.088 256 R CA 0.409 56.540 56.100 0.052 0.000 0.985 256 R CB 0.033 30.293 30.300 -0.066 0.000 0.880 256 R HN 0.215 nan 8.270 nan 0.000 0.451 257 Y N 0.809 121.209 120.300 0.167 0.000 2.308 257 Y HA 0.172 4.722 4.550 -0.000 0.000 0.329 257 Y C 0.545 176.715 175.900 0.450 0.000 1.111 257 Y CA -0.549 57.716 58.100 0.275 0.000 1.179 257 Y CB 1.493 40.017 38.460 0.108 0.000 1.201 257 Y HN -0.101 nan 8.280 nan 0.000 0.483 258 T N -0.335 114.594 114.554 0.624 0.000 2.886 258 T HA 0.481 4.831 4.350 -0.000 0.000 0.292 258 T C -0.907 173.855 174.700 0.103 0.000 1.012 258 T CA -0.871 61.423 62.100 0.324 0.000 0.982 258 T CB 0.987 69.928 68.868 0.121 0.000 1.018 258 T HN 0.786 nan 8.240 nan 0.000 0.451 259 c N 4.411 122.710 118.600 -0.501 0.000 2.376 259 c HA 0.658 5.228 4.570 -0.000 0.000 0.335 259 c C -0.462 173.266 174.090 -0.603 0.000 1.229 259 c CA -0.335 55.442 56.329 -0.919 0.000 1.867 259 c CB -0.396 41.267 42.510 -1.412 0.000 2.319 259 c HN 1.026 nan 8.230 nan 0.000 0.515 260 H N 3.982 122.864 119.070 -0.313 0.000 2.589 260 H HA 0.541 5.097 4.556 -0.000 0.000 0.351 260 H C -0.977 174.252 175.328 -0.166 0.000 1.074 260 H CA -0.455 55.490 56.048 -0.172 0.000 1.203 260 H CB 1.866 31.568 29.762 -0.101 0.000 1.558 260 H HN 0.525 nan 8.280 nan 0.000 0.522 261 V N 3.541 123.432 119.914 -0.039 0.000 2.448 261 V HA 0.252 4.372 4.120 -0.000 0.000 0.295 261 V C -0.301 175.776 176.094 -0.027 0.000 1.025 261 V CA -0.781 61.481 62.300 -0.064 0.000 0.859 261 V CB 1.885 33.655 31.823 -0.088 0.000 0.988 261 V HN 0.735 nan 8.190 nan 0.000 0.431 262 Q N 3.073 122.852 119.800 -0.034 0.000 2.310 262 Q HA 0.676 5.016 4.340 -0.000 0.000 0.270 262 Q C -1.292 174.711 176.000 0.005 0.000 1.025 262 Q CA -0.627 55.168 55.803 -0.014 0.000 0.772 262 Q CB 2.700 31.423 28.738 -0.026 0.000 1.253 262 Q HN 0.903 nan 8.270 nan 0.000 0.450 263 H N -0.044 118.969 119.070 -0.095 0.000 3.046 263 H HA 0.079 4.635 4.556 -0.000 0.000 0.363 263 H C 0.127 175.428 175.328 -0.045 0.000 1.203 263 H CA -0.383 55.604 56.048 -0.102 0.000 1.169 263 H CB 1.725 31.402 29.762 -0.142 0.000 1.851 263 H HN 0.716 nan 8.280 nan 0.000 0.546 264 E N 2.378 122.239 120.200 -0.564 0.000 2.097 264 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 264 E C 1.218 177.778 176.600 -0.067 0.000 1.000 264 E CA 1.506 57.733 56.400 -0.288 0.000 0.804 264 E CB -0.354 29.154 29.700 -0.321 0.000 0.740 264 E HN 0.767 nan 8.360 nan 0.000 0.454 265 G N 0.400 109.267 108.800 0.112 0.000 3.327 265 G HA2 0.153 4.113 3.960 -0.000 0.000 0.240 265 G HA3 0.153 4.113 3.960 -0.000 0.000 0.240 265 G C -0.208 174.816 174.900 0.207 0.000 1.222 265 G CA -0.334 44.909 45.100 0.238 0.000 0.871 265 G HN 0.044 nan 8.290 nan 0.000 0.525 266 L N 1.690 123.007 121.223 0.157 0.000 2.294 266 L HA 0.415 4.755 4.340 -0.000 0.000 0.283 266 L C -0.779 176.125 176.870 0.057 0.000 1.015 266 L CA -2.303 52.597 54.840 0.101 0.000 0.831 266 L CB 1.980 44.096 42.059 0.095 0.000 1.217 266 L HN -0.098 nan 8.230 nan 0.000 0.420 267 P HA -0.139 nan 4.420 nan 0.000 0.216 267 P C -0.428 176.886 177.300 0.022 0.000 1.153 267 P CA 1.357 64.477 63.100 0.032 0.000 0.858 267 P CB 0.361 32.079 31.700 0.030 0.000 0.789 268 K N -0.690 119.723 120.400 0.022 0.000 2.501 268 K HA 0.452 4.771 4.320 -0.000 0.000 0.252 268 K C -2.863 173.748 176.600 0.018 0.000 0.934 268 K CA -2.269 54.028 56.287 0.017 0.000 0.797 268 K CB 1.749 34.258 32.500 0.014 0.000 1.270 268 K HN -0.162 nan 8.250 nan 0.000 0.431 269 P HA 0.110 nan 4.420 nan 0.000 0.268 269 P C -0.522 176.784 177.300 0.011 0.000 1.208 269 P CA -0.091 63.021 63.100 0.019 0.000 0.777 269 P CB 0.472 32.190 31.700 0.030 0.000 0.875 270 L N 1.437 122.655 121.223 -0.008 0.000 2.334 270 L HA 0.507 4.847 4.340 -0.000 0.000 0.275 270 L C 0.292 177.095 176.870 -0.113 0.000 1.036 270 L CA -0.173 54.640 54.840 -0.045 0.000 0.807 270 L CB 1.343 43.372 42.059 -0.051 0.000 1.231 270 L HN 0.260 nan 8.230 nan 0.000 0.438 271 T N 3.605 118.061 114.554 -0.163 0.000 2.963 271 T HA 0.525 4.875 4.350 -0.000 0.000 0.328 271 T C -0.319 174.242 174.700 -0.232 0.000 1.048 271 T CA -0.459 61.434 62.100 -0.345 0.000 1.033 271 T CB 0.557 69.275 68.868 -0.250 0.000 1.010 271 T HN 0.255 nan 8.240 nan 0.000 0.469 272 L N 3.353 124.419 121.223 -0.261 0.000 2.358 272 L HA 0.822 5.162 4.340 -0.000 0.000 0.268 272 L C 0.384 177.232 176.870 -0.036 0.000 1.032 272 L CA -1.311 53.456 54.840 -0.123 0.000 0.805 272 L CB 1.242 43.236 42.059 -0.107 0.000 1.253 272 L HN 0.542 nan 8.230 nan 0.000 0.452 273 R N 0.559 121.107 120.500 0.080 0.000 2.594 273 R HA 0.215 4.555 4.340 -0.000 0.000 0.265 273 R C -1.705 174.746 176.300 0.251 0.000 1.070 273 R CA -0.778 55.458 56.100 0.227 0.000 0.909 273 R CB 1.314 31.708 30.300 0.157 0.000 1.243 273 R HN 0.759 nan 8.270 nan 0.000 0.455 274 W N 4.167 125.602 121.300 0.225 0.000 2.381 274 W HA 0.212 4.872 4.660 0.000 0.000 0.321 274 W C -1.010 175.564 176.519 0.092 0.000 1.407 274 W CA 1.164 58.606 57.345 0.162 0.000 1.274 274 W CB 0.691 30.252 29.460 0.168 0.000 1.310 274 W HN 0.851 nan 8.180 nan 0.000 0.551 275 E N 0.000 119.817 120.200 -0.638 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 275 E CA 0.000 56.132 56.400 -0.446 0.000 0.976 275 E CB 0.000 29.602 29.700 -0.163 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440