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 1s9x_1_A 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 TLRW 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 0.000 174.793 174.900 -0.178 0.000 0.946 1 G CA 0.000 45.064 45.100 -0.060 0.000 0.502 2 S N 0.455 116.041 115.700 -0.189 0.000 2.573 2 S HA 0.532 5.002 4.470 0.000 0.000 0.277 2 S C -0.458 173.895 174.600 -0.412 0.000 1.346 2 S CA 0.031 58.136 58.200 -0.157 0.000 1.034 2 S CB 0.195 63.340 63.200 -0.092 0.000 0.879 2 S HN 0.512 nan 8.310 nan 0.000 0.528 3 H N -0.153 118.927 119.070 0.017 0.000 2.980 3 H HA 0.610 5.166 4.556 0.000 0.000 0.367 3 H C -0.561 174.773 175.328 0.010 0.000 1.206 3 H CA -0.617 55.423 56.048 -0.013 0.000 1.126 3 H CB 2.000 31.691 29.762 -0.118 0.000 1.838 3 H HN 0.714 nan 8.280 nan 0.000 0.552 4 S N 1.071 116.880 115.700 0.182 0.000 2.579 4 S HA 0.611 5.081 4.470 0.000 0.000 0.272 4 S C -0.845 173.873 174.600 0.196 0.000 1.141 4 S CA -0.979 57.330 58.200 0.181 0.000 0.843 4 S CB 2.781 66.109 63.200 0.215 0.000 1.122 4 S HN 0.595 nan 8.310 nan 0.000 0.468 5 M N 1.794 121.516 119.600 0.204 0.000 2.259 5 M HA 0.628 5.108 4.480 0.000 0.000 0.304 5 M C -1.575 174.839 176.300 0.189 0.000 1.019 5 M CA -0.334 55.089 55.300 0.205 0.000 0.922 5 M CB 1.541 34.267 32.600 0.209 0.000 1.600 5 M HN 0.906 nan 8.290 nan 0.000 0.433 6 R N 3.011 123.593 120.500 0.135 0.000 2.621 6 R HA 0.534 4.874 4.340 0.000 0.000 0.284 6 R C -2.057 174.066 176.300 -0.295 0.000 0.998 6 R CA -0.600 55.497 56.100 -0.005 0.000 0.895 6 R CB 2.218 32.558 30.300 0.067 0.000 1.195 6 R HN 0.569 nan 8.270 nan 0.000 0.450 7 Y N 1.573 121.668 120.300 -0.341 0.000 2.409 7 Y HA 0.499 5.049 4.550 0.000 0.000 0.339 7 Y C -0.592 174.739 175.900 -0.948 0.000 1.033 7 Y CA -0.721 57.037 58.100 -0.570 0.000 1.094 7 Y CB 1.313 39.402 38.460 -0.618 0.000 1.210 7 Y HN 0.394 nan 8.280 nan 0.000 0.456 8 F N 3.465 123.149 119.950 -0.444 0.000 2.518 8 F HA 0.577 5.104 4.527 0.000 0.000 0.323 8 F C -1.175 174.246 175.800 -0.632 0.000 1.129 8 F CA -0.991 56.821 58.000 -0.313 0.000 0.920 8 F CB 1.145 40.102 39.000 -0.072 0.000 1.160 8 F HN 0.193 nan 8.300 nan 0.000 0.440 9 F N 0.766 120.856 119.950 0.233 0.000 2.507 9 F HA 0.667 5.194 4.527 0.000 0.000 0.325 9 F C -0.184 175.754 175.800 0.230 0.000 1.116 9 F CA -0.863 57.222 58.000 0.142 0.000 0.930 9 F CB 2.423 41.580 39.000 0.262 0.000 1.146 9 F HN 0.215 nan 8.300 nan 0.000 0.447 10 T N 1.436 116.122 114.554 0.220 0.000 2.937 10 T HA 0.472 4.822 4.350 0.000 0.000 0.297 10 T C -0.779 174.084 174.700 0.271 0.000 0.991 10 T CA -0.803 61.435 62.100 0.231 0.000 0.990 10 T CB 1.509 70.439 68.868 0.103 0.000 0.991 10 T HN 0.438 nan 8.240 nan 0.000 0.440 11 S N 2.092 118.033 115.700 0.402 0.000 2.473 11 S HA 0.719 5.189 4.470 0.000 0.000 0.307 11 S C -0.541 174.202 174.600 0.239 0.000 1.094 11 S CA -0.655 57.798 58.200 0.422 0.000 1.070 11 S CB 1.263 64.804 63.200 0.568 0.000 1.019 11 S HN 0.532 nan 8.310 nan 0.000 0.480 12 V N 3.525 123.556 119.914 0.196 0.000 2.482 12 V HA 0.433 4.553 4.120 0.000 0.000 0.295 12 V C 0.130 176.299 176.094 0.125 0.000 1.026 12 V CA -0.913 61.462 62.300 0.125 0.000 0.856 12 V CB 1.800 33.671 31.823 0.079 0.000 1.001 12 V HN 0.968 nan 8.190 nan 0.000 0.424 13 S N 5.026 120.799 115.700 0.122 0.000 2.585 13 S HA 0.533 5.003 4.470 0.000 0.000 0.273 13 S C 0.107 174.759 174.600 0.086 0.000 1.339 13 S CA -0.613 57.655 58.200 0.114 0.000 1.028 13 S CB 0.834 64.111 63.200 0.129 0.000 0.906 13 S HN 0.718 nan 8.310 nan 0.000 0.528 14 R N 0.956 121.501 120.500 0.075 0.000 2.701 14 R HA 0.267 4.607 4.340 0.000 0.000 0.281 14 R C -3.013 173.317 176.300 0.051 0.000 1.367 14 R CA -1.570 54.563 56.100 0.056 0.000 1.510 14 R CB 0.638 30.968 30.300 0.050 0.000 1.306 14 R HN 0.469 nan 8.270 nan 0.000 0.682 15 P HA -0.092 nan 4.420 nan 0.000 0.255 15 P C 0.932 178.253 177.300 0.035 0.000 1.161 15 P CA 1.490 64.617 63.100 0.045 0.000 0.768 15 P CB 0.536 32.267 31.700 0.052 0.000 0.746 16 G N 3.706 112.523 108.800 0.029 0.000 2.284 16 G HA2 -0.342 3.618 3.960 0.000 0.000 0.247 16 G HA3 -0.342 3.618 3.960 0.000 0.000 0.247 16 G C 1.250 176.163 174.900 0.022 0.000 1.012 16 G CA 0.164 45.278 45.100 0.023 0.000 0.618 16 G HN 0.512 nan 8.290 nan 0.000 0.521 17 R N 0.316 120.831 120.500 0.025 0.000 2.175 17 R HA 0.486 4.826 4.340 0.000 0.000 0.202 17 R C 1.379 177.694 176.300 0.025 0.000 1.018 17 R CA 1.058 57.172 56.100 0.023 0.000 1.029 17 R CB 0.462 30.776 30.300 0.023 0.000 0.959 17 R HN 0.932 nan 8.270 nan 0.000 0.480 18 G N 0.023 108.842 108.800 0.032 0.000 2.321 18 G HA2 0.065 4.025 3.960 0.000 0.000 0.296 18 G HA3 0.065 4.025 3.960 0.000 0.000 0.296 18 G C -1.634 173.294 174.900 0.047 0.000 1.287 18 G CA -0.951 44.170 45.100 0.036 0.000 0.846 18 G HN 0.027 nan 8.290 nan 0.000 0.508 19 E N 1.494 121.726 120.200 0.053 0.000 2.398 19 E HA 0.283 4.633 4.350 0.000 0.000 0.263 19 E C -2.026 174.628 176.600 0.091 0.000 1.046 19 E CA -1.169 55.271 56.400 0.067 0.000 0.908 19 E CB 0.808 30.551 29.700 0.072 0.000 0.963 19 E HN 0.244 nan 8.360 nan 0.000 0.431 20 P HA -0.036 nan 4.420 nan 0.000 0.265 20 P C -0.500 176.909 177.300 0.182 0.000 1.193 20 P CA -0.039 63.146 63.100 0.141 0.000 0.765 20 P CB 0.525 32.322 31.700 0.162 0.000 0.823 21 R N 3.300 123.899 120.500 0.165 0.000 2.370 21 R HA 0.236 4.576 4.340 0.000 0.000 0.309 21 R C -1.204 175.261 176.300 0.275 0.000 1.059 21 R CA 0.007 56.211 56.100 0.174 0.000 0.981 21 R CB -1.060 29.302 30.300 0.104 0.000 0.972 21 R HN 0.373 nan 8.270 nan 0.000 0.437 22 F N 6.276 126.320 119.950 0.157 0.000 2.444 22 F HA 0.565 5.093 4.527 0.000 0.000 0.342 22 F C -0.954 174.985 175.800 0.231 0.000 1.121 22 F CA -1.067 57.068 58.000 0.225 0.000 0.997 22 F CB 0.876 40.035 39.000 0.265 0.000 1.130 22 F HN 0.436 nan 8.300 nan 0.000 0.454 23 I N 6.019 126.329 120.570 -0.432 0.000 2.500 23 I HA 0.576 4.746 4.170 0.000 0.000 0.286 23 I C -0.870 174.955 176.117 -0.487 0.000 1.063 23 I CA -0.776 60.323 61.300 -0.335 0.000 1.062 23 I CB 1.739 39.658 38.000 -0.135 0.000 1.223 23 I HN 0.754 nan 8.210 nan 0.000 0.435 24 A N 6.384 128.970 122.820 -0.390 0.000 2.355 24 A HA 0.939 5.259 4.320 0.000 0.000 0.324 24 A C -0.748 176.694 177.584 -0.237 0.000 1.117 24 A CA -0.565 51.246 52.037 -0.377 0.000 0.785 24 A CB 1.821 20.696 19.000 -0.210 0.000 1.254 24 A HN 0.599 nan 8.150 nan 0.000 0.453 25 V N -0.914 118.845 119.914 -0.258 0.000 2.971 25 V HA 0.963 5.083 4.120 0.000 0.000 0.309 25 V C -0.040 175.973 176.094 -0.136 0.000 1.130 25 V CA -0.093 62.098 62.300 -0.180 0.000 0.964 25 V CB 1.452 33.208 31.823 -0.112 0.000 1.029 25 V HN 1.542 nan 8.190 nan 0.000 0.427 26 G N 1.823 110.374 108.800 -0.415 0.000 2.452 26 G HA2 0.738 4.698 3.960 0.000 0.000 0.324 26 G HA3 0.738 4.698 3.960 0.000 0.000 0.324 26 G C -1.944 172.570 174.900 -0.644 0.000 1.214 26 G CA -0.696 44.025 45.100 -0.633 0.000 0.947 26 G HN 0.718 nan 8.290 nan 0.000 0.478 27 Y N 0.093 120.417 120.300 0.042 0.000 2.545 27 Y HA 0.567 5.117 4.550 0.000 0.000 0.348 27 Y C -0.275 175.890 175.900 0.441 0.000 1.002 27 Y CA -0.855 57.454 58.100 0.349 0.000 1.039 27 Y CB 3.049 41.702 38.460 0.321 0.000 1.271 27 Y HN 0.364 nan 8.280 nan 0.000 0.467 28 V N 3.869 124.140 119.914 0.595 0.000 2.380 28 V HA 0.295 4.415 4.120 0.000 0.000 0.286 28 V C -0.556 175.769 176.094 0.385 0.000 1.015 28 V CA -0.656 61.851 62.300 0.345 0.000 0.834 28 V CB 0.586 32.509 31.823 0.167 0.000 1.009 28 V HN 0.995 nan 8.190 nan 0.000 0.428 29 D N 3.247 123.839 120.400 0.320 0.000 3.845 29 D HA -0.222 4.418 4.640 0.000 0.000 0.144 29 D C 0.606 177.087 176.300 0.302 0.000 0.889 29 D CA 1.707 55.867 54.000 0.267 0.000 1.096 29 D CB -0.335 40.645 40.800 0.300 0.000 0.515 29 D HN 0.626 nan 8.370 nan 0.000 0.525 30 D N 0.494 121.105 120.400 0.353 0.000 2.340 30 D HA 0.119 4.759 4.640 0.000 0.000 0.217 30 D C -0.178 176.560 176.300 0.730 0.000 1.081 30 D CA 0.479 54.728 54.000 0.416 0.000 0.842 30 D CB 0.184 41.116 40.800 0.219 0.000 0.934 30 D HN 0.086 nan 8.370 nan 0.000 0.511 31 T N 1.176 116.160 114.554 0.715 0.000 2.743 31 T HA 0.157 4.507 4.350 0.000 0.000 0.292 31 T C 0.104 175.103 174.700 0.499 0.000 0.972 31 T CA -0.526 61.925 62.100 0.585 0.000 0.967 31 T CB 2.203 71.376 68.868 0.507 0.000 0.926 31 T HN -0.033 nan 8.240 nan 0.000 0.459 32 Q N 3.098 123.002 119.800 0.173 0.000 2.286 32 Q HA 0.280 4.620 4.340 0.000 0.000 0.257 32 Q C -0.198 175.725 176.000 -0.128 0.000 0.941 32 Q CA -0.352 55.196 55.803 -0.426 0.000 0.912 32 Q CB 0.364 28.708 28.738 -0.657 0.000 1.192 32 Q HN 0.852 nan 8.270 nan 0.000 0.410 33 F N 2.768 122.540 119.950 -0.297 0.000 2.711 33 F HA 0.304 4.831 4.527 0.000 0.000 0.296 33 F C -0.230 175.423 175.800 -0.246 0.000 1.096 33 F CA -0.380 57.397 58.000 -0.371 0.000 1.280 33 F CB 0.415 39.100 39.000 -0.526 0.000 1.060 33 F HN 0.204 nan 8.300 nan 0.000 0.608 34 V N 0.583 120.000 119.914 -0.828 0.000 3.078 34 V HA 0.931 5.051 4.120 0.000 0.000 0.311 34 V C -1.082 174.816 176.094 -0.325 0.000 1.138 34 V CA -1.124 60.931 62.300 -0.407 0.000 1.007 34 V CB 1.928 33.576 31.823 -0.291 0.000 1.045 34 V HN 0.592 nan 8.190 nan 0.000 0.432 35 R N 1.689 122.113 120.500 -0.126 0.000 2.663 35 R HA 0.833 5.173 4.340 0.000 0.000 0.267 35 R C -1.977 174.358 176.300 0.058 0.000 1.038 35 R CA -0.556 55.493 56.100 -0.086 0.000 0.886 35 R CB 1.376 31.597 30.300 -0.132 0.000 1.249 35 R HN 1.027 nan 8.270 nan 0.000 0.463 36 F N 1.002 120.903 119.950 -0.081 0.000 2.588 36 F HA 0.643 5.170 4.527 0.000 0.000 0.310 36 F C -1.622 174.168 175.800 -0.017 0.000 1.082 36 F CA -0.684 57.310 58.000 -0.010 0.000 0.929 36 F CB 2.545 41.590 39.000 0.074 0.000 1.254 36 F HN 0.703 nan 8.300 nan 0.000 0.455 37 D N 2.288 122.108 120.400 -0.967 0.000 2.616 37 D HA 0.147 4.787 4.640 0.000 0.000 0.238 37 D C 0.278 176.161 176.300 -0.695 0.000 1.354 37 D CA 0.056 53.728 54.000 -0.546 0.000 0.970 37 D CB 2.015 42.635 40.800 -0.301 0.000 1.369 37 D HN 0.563 nan 8.370 nan 0.000 0.585 38 S N 2.141 117.683 115.700 -0.263 0.000 2.537 38 S HA -0.136 4.334 4.470 0.000 0.000 0.240 38 S C 0.891 175.460 174.600 -0.053 0.000 0.981 38 S CA 0.778 58.966 58.200 -0.019 0.000 0.948 38 S CB 0.192 63.562 63.200 0.284 0.000 0.759 38 S HN 0.329 nan 8.310 nan 0.000 0.531 39 D N 1.296 121.637 120.400 -0.098 0.000 2.360 39 D HA 0.478 5.118 4.640 0.000 0.000 0.210 39 D C 0.865 177.106 176.300 -0.098 0.000 1.047 39 D CA 0.370 54.331 54.000 -0.065 0.000 0.854 39 D CB 0.451 41.224 40.800 -0.044 0.000 0.936 39 D HN 0.569 nan 8.370 nan 0.000 0.514 40 A N 0.124 122.842 122.820 -0.170 0.000 2.259 40 A HA 0.616 4.936 4.320 0.000 0.000 0.278 40 A C 1.373 178.887 177.584 -0.117 0.000 1.107 40 A CA 0.312 52.255 52.037 -0.157 0.000 0.828 40 A CB 0.580 19.450 19.000 -0.218 0.000 1.111 40 A HN 0.105 nan 8.150 nan 0.000 0.498 41 A N -0.400 122.365 122.820 -0.092 0.000 2.021 41 A HA 0.104 4.425 4.320 0.000 0.000 0.216 41 A C 2.263 179.817 177.584 -0.050 0.000 1.163 41 A CA 1.678 53.679 52.037 -0.061 0.000 0.676 41 A CB -0.873 18.096 19.000 -0.050 0.000 0.818 41 A HN 1.468 nan 8.150 nan 0.000 0.453 42 S N -1.535 114.126 115.700 -0.066 0.000 2.406 42 S HA -0.120 4.350 4.470 0.000 0.000 0.228 42 S C 0.848 175.457 174.600 0.015 0.000 1.020 42 S CA 0.979 59.158 58.200 -0.035 0.000 0.965 42 S CB -0.250 62.919 63.200 -0.052 0.000 0.798 42 S HN 0.483 nan 8.310 nan 0.000 0.488 43 Q N 0.463 120.265 119.800 0.004 0.000 2.475 43 Q HA -0.141 4.199 4.340 0.000 0.000 0.280 43 Q C -0.493 175.710 176.000 0.337 0.000 1.234 43 Q CA 0.984 56.885 55.803 0.162 0.000 0.873 43 Q CB -1.598 27.224 28.738 0.140 0.000 1.256 43 Q HN 0.754 nan 8.270 nan 0.000 0.475 44 R N -0.659 120.021 120.500 0.300 0.000 2.836 44 R HA 0.584 4.924 4.340 0.000 0.000 0.269 44 R C -0.106 176.430 176.300 0.394 0.000 1.010 44 R CA -1.268 55.007 56.100 0.291 0.000 0.930 44 R CB 0.864 31.245 30.300 0.134 0.000 1.218 44 R HN 0.087 nan 8.270 nan 0.000 0.473 45 M N 2.004 121.809 119.600 0.343 0.000 2.217 45 M HA 0.112 4.592 4.480 0.000 0.000 0.352 45 M C -0.703 175.777 176.300 0.301 0.000 1.376 45 M CA 0.882 56.391 55.300 0.348 0.000 1.107 45 M CB 0.350 33.093 32.600 0.238 0.000 1.723 45 M HN 0.396 nan 8.290 nan 0.000 0.461 46 E N 6.551 126.851 120.200 0.166 0.000 2.227 46 E HA 0.561 4.912 4.350 0.000 0.000 0.268 46 E C -2.494 174.121 176.600 0.025 0.000 0.990 46 E CA -2.037 54.344 56.400 -0.031 0.000 0.856 46 E CB 0.930 30.575 29.700 -0.092 0.000 1.159 46 E HN 0.501 nan 8.360 nan 0.000 0.401 47 P HA 0.247 nan 4.420 nan 0.000 0.286 47 P C -0.398 176.847 177.300 -0.092 0.000 1.261 47 P CA -0.430 62.667 63.100 -0.005 0.000 0.821 47 P CB 1.262 32.888 31.700 -0.124 0.000 1.013 48 R N 0.771 121.200 120.500 -0.118 0.000 2.538 48 R HA 0.477 4.818 4.340 0.000 0.000 0.372 48 R C -0.287 175.899 176.300 -0.189 0.000 0.950 48 R CA -0.251 55.755 56.100 -0.156 0.000 1.168 48 R CB 0.800 30.992 30.300 -0.181 0.000 1.542 48 R HN 0.602 nan 8.270 nan 0.000 0.536 49 A N 0.678 123.319 122.820 -0.298 0.000 2.427 49 A HA 0.600 4.920 4.320 0.000 0.000 0.298 49 A C -2.260 175.007 177.584 -0.529 0.000 1.036 49 A CA -1.220 50.527 52.037 -0.483 0.000 0.701 49 A CB 1.878 20.326 19.000 -0.920 0.000 1.250 49 A HN -0.177 nan 8.150 nan 0.000 0.412 50 P HA -0.208 nan 4.420 nan 0.000 0.217 50 P C 1.491 178.742 177.300 -0.082 0.000 1.162 50 P CA 2.223 65.251 63.100 -0.119 0.000 0.901 50 P CB -0.128 31.584 31.700 0.020 0.000 0.793 51 W N -0.947 120.391 121.300 0.063 0.000 2.468 51 W HA -0.069 4.592 4.660 0.000 0.000 0.262 51 W C 1.424 177.995 176.519 0.088 0.000 1.241 51 W CA 0.033 57.416 57.345 0.062 0.000 1.232 51 W CB -1.632 27.849 29.460 0.035 0.000 1.124 51 W HN -0.048 nan 8.180 nan 0.000 0.597 52 I N 2.128 122.538 120.570 -0.267 0.000 2.493 52 I HA -0.190 3.980 4.170 0.000 0.000 0.254 52 I C 2.251 178.493 176.117 0.207 0.000 1.160 52 I CA 1.374 62.640 61.300 -0.058 0.000 1.445 52 I CB -0.456 37.476 38.000 -0.114 0.000 1.086 52 I HN -0.210 nan 8.210 nan 0.000 0.433 53 E N 0.241 120.563 120.200 0.203 0.000 2.401 53 E HA -0.231 4.119 4.350 0.000 0.000 0.199 53 E C 1.906 178.651 176.600 0.241 0.000 1.023 53 E CA 0.586 57.149 56.400 0.273 0.000 0.859 53 E CB -0.185 29.601 29.700 0.142 0.000 0.780 53 E HN 0.655 nan 8.360 nan 0.000 0.523 54 Q N 0.277 120.197 119.800 0.199 0.000 2.437 54 Q HA -0.063 4.277 4.340 0.000 0.000 0.210 54 Q C 0.295 176.373 176.000 0.131 0.000 0.972 54 Q CA 0.438 56.338 55.803 0.162 0.000 0.903 54 Q CB 0.287 29.127 28.738 0.169 0.000 0.967 54 Q HN 0.140 nan 8.270 nan 0.000 0.486 55 E N 0.051 120.316 120.200 0.109 0.000 2.374 55 E HA 0.197 4.547 4.350 0.000 0.000 0.260 55 E C 0.162 176.854 176.600 0.153 0.000 1.101 55 E CA 0.050 56.442 56.400 -0.014 0.000 0.907 55 E CB 0.705 30.106 29.700 -0.498 0.000 1.014 55 E HN 0.203 nan 8.360 nan 0.000 0.427 56 G N 0.893 109.777 108.800 0.140 0.000 2.557 56 G HA2 0.257 4.218 3.960 0.000 0.000 0.292 56 G HA3 0.257 4.218 3.960 0.000 0.000 0.292 56 G C -1.761 173.316 174.900 0.295 0.000 1.237 56 G CA -0.994 44.231 45.100 0.208 0.000 0.978 56 G HN 0.267 nan 8.290 nan 0.000 0.498 57 P HA -0.042 nan 4.420 nan 0.000 0.217 57 P C 1.400 178.858 177.300 0.263 0.000 1.150 57 P CA 1.120 64.419 63.100 0.332 0.000 0.832 57 P CB 0.241 32.070 31.700 0.215 0.000 0.787 58 E N -2.152 118.160 120.200 0.187 0.000 2.338 58 E HA -0.196 4.154 4.350 0.000 0.000 0.197 58 E C 1.680 178.345 176.600 0.108 0.000 1.007 58 E CA 0.512 56.995 56.400 0.138 0.000 0.849 58 E CB -0.476 29.298 29.700 0.123 0.000 0.774 58 E HN 0.360 nan 8.360 nan 0.000 0.506 59 Y N -0.048 120.221 120.300 -0.051 0.000 2.184 59 Y HA -0.199 4.351 4.550 0.000 0.000 0.290 59 Y C 1.508 177.224 175.900 -0.307 0.000 1.129 59 Y CA 1.459 59.417 58.100 -0.235 0.000 1.144 59 Y CB -0.405 37.788 38.460 -0.446 0.000 0.995 59 Y HN 0.017 nan 8.280 nan 0.000 0.513 60 W N 0.970 122.319 121.300 0.082 0.000 2.388 60 W HA -0.153 4.508 4.660 0.000 0.000 0.294 60 W C 2.113 178.594 176.519 -0.063 0.000 1.212 60 W CA 0.964 58.295 57.345 -0.023 0.000 1.271 60 W CB -0.336 29.175 29.460 0.086 0.000 1.126 60 W HN 0.054 nan 8.180 nan 0.000 0.535 61 D N -0.253 120.236 120.400 0.148 0.000 2.097 61 D HA -0.130 4.510 4.640 0.000 0.000 0.195 61 D C 2.383 178.674 176.300 -0.015 0.000 0.989 61 D CA 1.866 55.912 54.000 0.076 0.000 0.827 61 D CB -1.108 39.736 40.800 0.073 0.000 0.966 61 D HN 0.247 nan 8.370 nan 0.000 0.456 62 G N 1.134 109.888 108.800 -0.077 0.000 2.421 62 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 62 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 62 G C 1.548 176.319 174.900 -0.216 0.000 1.171 62 G CA 0.473 45.494 45.100 -0.132 0.000 0.775 62 G HN 0.127 nan 8.290 nan 0.000 0.543 63 E N 0.462 120.442 120.200 -0.367 0.000 2.150 63 E HA -0.067 4.283 4.350 0.000 0.000 0.193 63 E C 2.760 179.230 176.600 -0.217 0.000 0.985 63 E CA 1.148 57.319 56.400 -0.382 0.000 0.814 63 E CB -0.657 28.678 29.700 -0.608 0.000 0.752 63 E HN 0.344 nan 8.360 nan 0.000 0.466 64 T N 1.023 115.512 114.554 -0.109 0.000 2.737 64 T HA -0.143 4.207 4.350 0.000 0.000 0.265 64 T C 1.958 176.576 174.700 -0.138 0.000 1.038 64 T CA 1.396 63.457 62.100 -0.065 0.000 1.144 64 T CB -0.080 68.815 68.868 0.045 0.000 0.866 64 T HN 0.165 nan 8.240 nan 0.000 0.434 65 R N 1.257 121.693 120.500 -0.106 0.000 2.073 65 R HA -0.093 4.247 4.340 0.000 0.000 0.234 65 R C 2.254 178.473 176.300 -0.135 0.000 1.134 65 R CA 1.507 57.544 56.100 -0.105 0.000 0.952 65 R CB -0.073 30.184 30.300 -0.072 0.000 0.850 65 R HN 0.322 nan 8.270 nan 0.000 0.433 66 K N -0.123 120.188 120.400 -0.149 0.000 2.057 66 K HA -0.094 4.226 4.320 0.000 0.000 0.206 66 K C 2.034 178.546 176.600 -0.147 0.000 1.050 66 K CA 1.332 57.544 56.287 -0.125 0.000 0.935 66 K CB -0.263 32.142 32.500 -0.159 0.000 0.715 66 K HN 0.070 nan 8.250 nan 0.000 0.439 67 V N 1.954 121.687 119.914 -0.301 0.000 2.515 67 V HA -0.232 3.888 4.120 0.000 0.000 0.250 67 V C 1.786 177.623 176.094 -0.429 0.000 1.058 67 V CA 1.747 63.816 62.300 -0.385 0.000 1.064 67 V CB -0.197 31.386 31.823 -0.400 0.000 0.675 67 V HN 0.255 nan 8.190 nan 0.000 0.461 68 K N -0.178 119.968 120.400 -0.423 0.000 2.155 68 K HA 0.019 4.339 4.320 0.000 0.000 0.203 68 K C 2.218 178.631 176.600 -0.313 0.000 1.052 68 K CA 1.176 57.216 56.287 -0.412 0.000 0.948 68 K CB -0.321 32.023 32.500 -0.261 0.000 0.728 68 K HN 0.532 nan 8.250 nan 0.000 0.448 69 A N 0.962 123.660 122.820 -0.203 0.000 1.933 69 A HA -0.186 4.134 4.320 0.000 0.000 0.218 69 A C 1.612 179.064 177.584 -0.220 0.000 1.175 69 A CA 1.486 53.422 52.037 -0.168 0.000 0.628 69 A CB -0.620 18.311 19.000 -0.116 0.000 0.814 69 A HN 0.249 nan 8.150 nan 0.000 0.444 70 H N -0.821 118.008 119.070 -0.401 0.000 2.326 70 H HA -0.063 4.493 4.556 0.000 0.000 0.301 70 H C 2.641 177.566 175.328 -0.670 0.000 1.081 70 H CA 1.571 57.328 56.048 -0.484 0.000 1.334 70 H CB -0.345 29.124 29.762 -0.488 0.000 1.385 70 H HN 0.491 nan 8.280 nan 0.000 0.504 71 S N 0.058 115.197 115.700 -0.935 0.000 2.359 71 S HA -0.234 4.236 4.470 0.000 0.000 0.224 71 S C 2.006 176.329 174.600 -0.460 0.000 1.035 71 S CA 1.492 58.933 58.200 -1.267 0.000 1.018 71 S CB -0.134 62.286 63.200 -1.300 0.000 0.876 71 S HN 0.488 nan 8.310 nan 0.000 0.448 72 Q N -0.454 119.152 119.800 -0.324 0.000 2.135 72 Q HA -0.099 4.241 4.340 0.000 0.000 0.204 72 Q C 2.235 178.173 176.000 -0.103 0.000 0.981 72 Q CA 1.841 57.542 55.803 -0.169 0.000 0.856 72 Q CB -0.359 28.290 28.738 -0.148 0.000 0.902 72 Q HN 0.530 nan 8.270 nan 0.000 0.425 73 T N -0.508 113.979 114.554 -0.112 0.000 2.770 73 T HA -0.115 4.235 4.350 0.000 0.000 0.263 73 T C 1.335 176.106 174.700 0.118 0.000 1.039 73 T CA 1.110 63.194 62.100 -0.026 0.000 1.142 73 T CB -0.199 68.621 68.868 -0.081 0.000 0.868 73 T HN 0.302 nan 8.240 nan 0.000 0.435 74 H N 0.943 120.005 119.070 -0.014 0.000 2.387 74 H HA 0.052 4.608 4.556 0.000 0.000 0.299 74 H C 2.378 177.754 175.328 0.080 0.000 1.099 74 H CA 1.255 57.373 56.048 0.117 0.000 1.315 74 H CB -0.136 29.763 29.762 0.229 0.000 1.380 74 H HN 0.176 nan 8.280 nan 0.000 0.513 75 R N 0.138 120.722 120.500 0.140 0.000 2.092 75 R HA -0.086 4.254 4.340 0.000 0.000 0.231 75 R C 1.871 178.192 176.300 0.035 0.000 1.119 75 R CA 1.231 57.377 56.100 0.076 0.000 0.970 75 R CB -0.050 30.263 30.300 0.022 0.000 0.864 75 R HN 0.161 nan 8.270 nan 0.000 0.440 76 V N 1.126 121.049 119.914 0.015 0.000 2.453 76 V HA -0.170 3.950 4.120 0.000 0.000 0.247 76 V C 1.530 177.595 176.094 -0.048 0.000 1.048 76 V CA 1.749 64.036 62.300 -0.022 0.000 1.049 76 V CB -0.370 31.436 31.823 -0.028 0.000 0.672 76 V HN 0.309 nan 8.190 nan 0.000 0.457 77 D N 0.283 120.674 120.400 -0.015 0.000 2.178 77 D HA -0.117 4.523 4.640 0.000 0.000 0.201 77 D C 2.173 178.390 176.300 -0.137 0.000 0.980 77 D CA 1.021 54.980 54.000 -0.068 0.000 0.842 77 D CB -0.181 40.653 40.800 0.056 0.000 0.948 77 D HN 0.320 nan 8.370 nan 0.000 0.472 78 L N 0.636 121.834 121.223 -0.042 0.000 2.012 78 L HA -0.143 4.197 4.340 0.000 0.000 0.210 78 L C 2.539 179.364 176.870 -0.075 0.000 1.073 78 L CA 1.616 56.453 54.840 -0.005 0.000 0.748 78 L CB -0.732 41.371 42.059 0.074 0.000 0.891 78 L HN 0.110 nan 8.230 nan 0.000 0.431 79 G N -1.176 107.574 108.800 -0.082 0.000 2.453 79 G HA2 -0.253 3.708 3.960 0.000 0.000 0.215 79 G HA3 -0.253 3.708 3.960 0.000 0.000 0.215 79 G C 1.512 176.286 174.900 -0.210 0.000 1.201 79 G CA 1.215 46.249 45.100 -0.110 0.000 0.784 79 G HN 0.268 nan 8.290 nan 0.000 0.545 80 T N 1.523 115.910 114.554 -0.279 0.000 2.653 80 T HA -0.122 4.228 4.350 0.000 0.000 0.268 80 T C 2.373 176.621 174.700 -0.753 0.000 1.035 80 T CA 1.221 63.019 62.100 -0.503 0.000 1.154 80 T CB -0.281 68.290 68.868 -0.495 0.000 0.862 80 T HN 0.116 nan 8.240 nan 0.000 0.441 81 L N 0.347 121.193 121.223 -0.628 0.000 2.141 81 L HA -0.034 4.306 4.340 0.000 0.000 0.209 81 L C 2.852 179.515 176.870 -0.345 0.000 1.094 81 L CA 1.077 55.517 54.840 -0.665 0.000 0.763 81 L CB -0.571 40.838 42.059 -1.084 0.000 0.908 81 L HN 0.230 nan 8.230 nan 0.000 0.437 82 R N 0.579 120.935 120.500 -0.241 0.000 2.080 82 R HA -0.160 4.180 4.340 0.000 0.000 0.236 82 R C 2.261 178.520 176.300 -0.069 0.000 1.137 82 R CA 1.769 57.799 56.100 -0.116 0.000 0.943 82 R CB -0.533 29.691 30.300 -0.127 0.000 0.846 82 R HN 0.343 nan 8.270 nan 0.000 0.431 83 G N 0.099 108.824 108.800 -0.125 0.000 2.459 83 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 83 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 83 G C 1.129 176.048 174.900 0.031 0.000 1.183 83 G CA 0.858 45.923 45.100 -0.058 0.000 0.776 83 G HN 0.312 nan 8.290 nan 0.000 0.552 84 Y N 0.211 120.390 120.300 -0.202 0.000 2.102 84 Y HA -0.146 4.404 4.550 0.000 0.000 0.280 84 Y C 2.346 178.041 175.900 -0.342 0.000 1.178 84 Y CA 0.602 58.503 58.100 -0.332 0.000 1.146 84 Y CB -1.045 37.091 38.460 -0.540 0.000 0.968 84 Y HN 0.326 nan 8.280 nan 0.000 0.504 85 Y N -0.109 120.268 120.300 0.128 0.000 2.462 85 Y HA 0.111 4.661 4.550 0.000 0.000 0.293 85 Y C 0.830 176.769 175.900 0.065 0.000 1.195 85 Y CA -0.327 57.835 58.100 0.102 0.000 1.276 85 Y CB -0.953 37.599 38.460 0.154 0.000 1.082 85 Y HN 0.112 nan 8.280 nan 0.000 0.514 86 N N 1.906 120.688 118.700 0.135 0.000 2.669 86 N HA -0.242 4.498 4.740 0.000 0.000 0.266 86 N C -0.952 174.610 175.510 0.086 0.000 1.024 86 N CA 0.588 53.688 53.050 0.084 0.000 0.766 86 N CB -0.518 38.011 38.487 0.070 0.000 0.898 86 N HN 0.505 nan 8.380 nan 0.000 0.548 87 Q N -0.415 119.422 119.800 0.063 0.000 2.297 87 Q HA 0.528 4.868 4.340 0.000 0.000 0.269 87 Q C 0.054 176.060 176.000 0.011 0.000 1.051 87 Q CA -0.853 54.974 55.803 0.040 0.000 0.869 87 Q CB 1.344 30.078 28.738 -0.006 0.000 1.346 87 Q HN 0.496 nan 8.270 nan 0.000 0.457 88 S N -0.189 115.532 115.700 0.034 0.000 2.572 88 S HA 0.049 4.519 4.470 0.000 0.000 0.279 88 S C 0.326 174.939 174.600 0.022 0.000 1.341 88 S CA -0.443 57.776 58.200 0.032 0.000 1.043 88 S CB 0.587 63.816 63.200 0.047 0.000 0.887 88 S HN 0.637 nan 8.310 nan 0.000 0.516 89 E N 1.291 121.501 120.200 0.017 0.000 2.512 89 E HA 0.062 4.412 4.350 0.000 0.000 0.195 89 E C 1.562 178.185 176.600 0.038 0.000 1.083 89 E CA 0.434 56.844 56.400 0.017 0.000 0.873 89 E CB -0.190 29.516 29.700 0.009 0.000 0.897 89 E HN 0.797 nan 8.360 nan 0.000 0.514 90 A N 1.382 124.232 122.820 0.051 0.000 1.924 90 A HA 0.190 4.510 4.320 0.000 0.000 0.211 90 A C 1.543 179.173 177.584 0.077 0.000 1.198 90 A CA 0.624 52.693 52.037 0.054 0.000 0.657 90 A CB -0.232 18.794 19.000 0.043 0.000 0.852 90 A HN 0.255 nan 8.150 nan 0.000 0.454 91 G N -0.153 108.718 108.800 0.118 0.000 2.569 91 G HA2 0.388 4.348 3.960 0.000 0.000 0.249 91 G HA3 0.388 4.348 3.960 0.000 0.000 0.249 91 G C 0.147 175.168 174.900 0.203 0.000 1.216 91 G CA 0.539 45.723 45.100 0.140 0.000 0.845 91 G HN 0.518 nan 8.290 nan 0.000 0.568 92 S N 0.037 115.781 115.700 0.075 0.000 2.489 92 S HA 0.443 4.913 4.470 0.000 0.000 0.277 92 S C -0.491 174.060 174.600 -0.082 0.000 1.230 92 S CA -0.604 57.628 58.200 0.052 0.000 1.053 92 S CB 0.301 63.495 63.200 -0.010 0.000 0.955 92 S HN 0.587 nan 8.310 nan 0.000 0.488 93 H N 1.782 120.843 119.070 -0.015 0.000 2.690 93 H HA 0.535 5.091 4.556 0.000 0.000 0.368 93 H C -0.210 175.082 175.328 -0.059 0.000 1.150 93 H CA -0.373 55.627 56.048 -0.081 0.000 1.174 93 H CB 1.996 31.746 29.762 -0.019 0.000 1.684 93 H HN 0.588 nan 8.280 nan 0.000 0.538 94 T N 2.070 116.565 114.554 -0.098 0.000 2.859 94 T HA 0.525 4.875 4.350 0.000 0.000 0.281 94 T C -0.626 174.063 174.700 -0.019 0.000 1.005 94 T CA -0.673 61.405 62.100 -0.038 0.000 1.025 94 T CB 1.195 70.020 68.868 -0.072 0.000 0.977 94 T HN 0.188 nan 8.240 nan 0.000 0.458 95 V N 3.118 123.064 119.914 0.054 0.000 2.531 95 V HA 0.445 4.565 4.120 0.000 0.000 0.301 95 V C -0.660 175.470 176.094 0.060 0.000 1.034 95 V CA -0.698 61.589 62.300 -0.021 0.000 0.865 95 V CB 1.920 33.679 31.823 -0.107 0.000 0.995 95 V HN 0.828 nan 8.190 nan 0.000 0.424 96 Q N 3.658 123.489 119.800 0.051 0.000 2.365 96 Q HA 0.714 5.054 4.340 0.000 0.000 0.269 96 Q C -0.754 175.478 176.000 0.386 0.000 1.061 96 Q CA -0.698 55.248 55.803 0.239 0.000 0.816 96 Q CB 3.121 31.968 28.738 0.182 0.000 1.325 96 Q HN 0.652 nan 8.270 nan 0.000 0.446 97 R N 2.474 123.322 120.500 0.580 0.000 2.651 97 R HA 0.624 4.964 4.340 0.000 0.000 0.278 97 R C -1.771 174.855 176.300 0.544 0.000 1.010 97 R CA -0.563 55.923 56.100 0.645 0.000 0.896 97 R CB 1.670 32.455 30.300 0.808 0.000 1.211 97 R HN 0.599 nan 8.270 nan 0.000 0.456 98 M N 4.410 124.233 119.600 0.372 0.000 2.484 98 M HA 0.421 4.901 4.480 0.000 0.000 0.289 98 M C -2.111 174.384 176.300 0.326 0.000 1.206 98 M CA -0.599 54.798 55.300 0.163 0.000 0.892 98 M CB 2.153 34.797 32.600 0.073 0.000 1.712 98 M HN 0.727 nan 8.290 nan 0.000 0.462 99 Y N 0.445 120.928 120.300 0.305 0.000 2.662 99 Y HA 0.829 5.379 4.550 0.000 0.000 0.334 99 Y C -0.789 175.291 175.900 0.299 0.000 1.185 99 Y CA -0.465 57.879 58.100 0.406 0.000 1.074 99 Y CB 0.585 39.381 38.460 0.560 0.000 1.330 99 Y HN 0.981 nan 8.280 nan 0.000 0.458 100 G N -0.543 108.421 108.800 0.273 0.000 2.325 100 G HA2 0.550 4.510 3.960 0.000 0.000 0.295 100 G HA3 0.550 4.510 3.960 0.000 0.000 0.295 100 G C -1.572 172.995 174.900 -0.555 0.000 1.274 100 G CA -0.338 44.799 45.100 0.061 0.000 0.857 100 G HN 1.829 nan 8.290 nan 0.000 0.499 101 c N -0.958 117.517 118.600 -0.208 0.000 3.086 101 c HA 0.879 5.449 4.570 0.000 0.000 0.311 101 c C -1.473 172.662 174.090 0.075 0.000 1.260 101 c CA -1.184 55.065 56.329 -0.135 0.000 1.426 101 c CB 1.589 44.146 42.510 0.078 0.000 1.826 101 c HN 0.723 nan 8.230 nan 0.000 0.474 102 D N 0.973 121.402 120.400 0.048 0.000 2.252 102 D HA 0.710 5.350 4.640 0.000 0.000 0.245 102 D C -0.262 176.016 176.300 -0.036 0.000 1.009 102 D CA -0.098 53.935 54.000 0.055 0.000 0.870 102 D CB 2.097 42.935 40.800 0.064 0.000 1.251 102 D HN 1.020 nan 8.370 nan 0.000 0.460 103 V N -1.525 118.410 119.914 0.035 0.000 2.876 103 V HA 0.924 5.044 4.120 0.000 0.000 0.312 103 V C 0.657 176.816 176.094 0.109 0.000 1.085 103 V CA -0.878 61.464 62.300 0.070 0.000 0.945 103 V CB 1.453 33.352 31.823 0.126 0.000 1.017 103 V HN 0.517 nan 8.190 nan 0.000 0.428 104 G N 1.451 110.321 108.800 0.118 0.000 2.486 104 G HA2 0.326 4.286 3.960 0.000 0.000 0.272 104 G HA3 0.326 4.286 3.960 0.000 0.000 0.272 104 G C 0.821 175.860 174.900 0.231 0.000 1.426 104 G CA 0.231 45.401 45.100 0.117 0.000 1.058 104 G HN 0.975 nan 8.290 nan 0.000 0.531 105 S N 0.152 115.950 115.700 0.163 0.000 2.481 105 S HA -0.065 4.405 4.470 0.000 0.000 0.231 105 S C 1.656 176.334 174.600 0.130 0.000 0.996 105 S CA 1.345 59.662 58.200 0.194 0.000 0.942 105 S CB -0.135 63.112 63.200 0.078 0.000 0.768 105 S HN 0.730 nan 8.310 nan 0.000 0.520 106 D N -1.149 119.311 120.400 0.098 0.000 2.339 106 D HA -0.043 4.598 4.640 0.000 0.000 0.217 106 D C -0.345 176.029 176.300 0.124 0.000 1.050 106 D CA -0.205 53.787 54.000 -0.013 0.000 0.856 106 D CB -0.460 40.342 40.800 0.002 0.000 0.922 106 D HN 0.284 nan 8.370 nan 0.000 0.518 107 W N 0.918 122.247 121.300 0.048 0.000 4.949 107 W HA -0.223 4.437 4.660 0.000 0.000 0.380 107 W C -0.434 176.111 176.519 0.044 0.000 1.446 107 W CA -0.605 56.769 57.345 0.048 0.000 0.869 107 W CB -2.727 26.741 29.460 0.013 0.000 2.591 107 W HN 0.111 nan 8.180 nan 0.000 1.398 108 R N -0.104 120.542 120.500 0.243 0.000 2.711 108 R HA 0.549 4.889 4.340 0.000 0.000 0.284 108 R C 0.102 176.515 176.300 0.188 0.000 0.968 108 R CA -1.405 54.808 56.100 0.188 0.000 0.924 108 R CB 1.159 31.542 30.300 0.138 0.000 1.162 108 R HN -0.137 nan 8.270 nan 0.000 0.465 109 F N 2.496 122.477 119.950 0.052 0.000 2.604 109 F HA -0.127 4.400 4.527 0.000 0.000 0.393 109 F C 0.313 176.141 175.800 0.046 0.000 1.043 109 F CA 0.736 58.759 58.000 0.038 0.000 1.227 109 F CB 0.400 39.407 39.000 0.011 0.000 1.016 109 F HN 0.452 nan 8.300 nan 0.000 0.556 110 L N 5.239 126.024 121.223 -0.730 0.000 2.541 110 L HA 0.285 4.626 4.340 0.000 0.000 0.187 110 L C 0.203 176.531 176.870 -0.903 0.000 1.098 110 L CA -0.018 54.492 54.840 -0.549 0.000 0.846 110 L CB 0.046 41.953 42.059 -0.254 0.000 1.151 110 L HN 0.649 nan 8.230 nan 0.000 0.492 111 R N -0.902 118.953 120.500 -1.076 0.000 2.692 111 R HA 0.653 4.993 4.340 0.000 0.000 0.269 111 R C -1.074 175.059 176.300 -0.279 0.000 1.030 111 R CA -0.736 54.999 56.100 -0.608 0.000 0.882 111 R CB 1.361 31.611 30.300 -0.083 0.000 1.250 111 R HN -0.052 nan 8.270 nan 0.000 0.465 112 G N 0.740 109.640 108.800 0.167 0.000 2.574 112 G HA2 0.742 4.702 3.960 0.000 0.000 0.299 112 G HA3 0.742 4.702 3.960 0.000 0.000 0.299 112 G C -1.771 173.187 174.900 0.097 0.000 1.298 112 G CA -0.939 44.203 45.100 0.070 0.000 0.952 112 G HN 0.614 nan 8.290 nan 0.000 0.477 113 Y N -1.470 118.994 120.300 0.274 0.000 2.558 113 Y HA 0.724 5.274 4.550 0.000 0.000 0.333 113 Y C -1.177 174.962 175.900 0.399 0.000 1.125 113 Y CA -1.567 56.696 58.100 0.270 0.000 1.039 113 Y CB 1.582 40.164 38.460 0.205 0.000 1.331 113 Y HN 0.801 nan 8.280 nan 0.000 0.456 114 H N 1.128 120.461 119.070 0.438 0.000 3.240 114 H HA 0.554 5.110 4.556 0.000 0.000 0.326 114 H C -1.746 173.887 175.328 0.509 0.000 1.015 114 H CA -0.363 55.969 56.048 0.473 0.000 1.504 114 H CB 1.443 31.410 29.762 0.342 0.000 1.754 114 H HN 0.810 nan 8.280 nan 0.000 0.505 115 Q N 3.451 123.339 119.800 0.146 0.000 2.342 115 Q HA 0.329 4.669 4.340 0.000 0.000 0.267 115 Q C -1.541 174.620 176.000 0.268 0.000 1.038 115 Q CA -1.133 54.809 55.803 0.232 0.000 0.832 115 Q CB 2.787 31.686 28.738 0.268 0.000 1.323 115 Q HN 0.526 nan 8.270 nan 0.000 0.448 116 Y N 0.659 121.084 120.300 0.207 0.000 2.409 116 Y HA 0.729 5.279 4.550 0.000 0.000 0.343 116 Y C -1.213 174.855 175.900 0.281 0.000 0.973 116 Y CA -1.084 57.165 58.100 0.248 0.000 1.064 116 Y CB 1.686 40.355 38.460 0.347 0.000 1.207 116 Y HN 0.730 nan 8.280 nan 0.000 0.452 117 A N 4.286 127.129 122.820 0.038 0.000 2.469 117 A HA 0.697 5.017 4.320 0.000 0.000 0.299 117 A C -2.543 174.962 177.584 -0.131 0.000 1.098 117 A CA -0.623 51.431 52.037 0.029 0.000 0.737 117 A CB 1.365 20.418 19.000 0.089 0.000 1.312 117 A HN 0.638 nan 8.150 nan 0.000 0.414 118 Y N 1.244 121.446 120.300 -0.164 0.000 2.349 118 Y HA 0.424 4.974 4.550 0.000 0.000 0.324 118 Y C -0.394 175.444 175.900 -0.104 0.000 1.005 118 Y CA -1.031 56.945 58.100 -0.207 0.000 1.240 118 Y CB 0.838 39.151 38.460 -0.246 0.000 1.117 118 Y HN 0.876 nan 8.280 nan 0.000 0.463 119 D N 4.267 124.405 120.400 -0.437 0.000 2.947 119 D HA -0.161 4.479 4.640 0.000 0.000 0.224 119 D C 1.019 177.202 176.300 -0.195 0.000 1.132 119 D CA 1.779 55.544 54.000 -0.391 0.000 0.801 119 D CB -1.249 39.223 40.800 -0.547 0.000 1.097 119 D HN 1.297 nan 8.370 nan 0.000 0.431 120 G N -0.305 108.433 108.800 -0.104 0.000 2.137 120 G HA2 -0.322 3.638 3.960 0.000 0.000 0.237 120 G HA3 -0.322 3.638 3.960 0.000 0.000 0.237 120 G C 0.104 174.995 174.900 -0.014 0.000 1.002 120 G CA 0.679 45.752 45.100 -0.046 0.000 0.702 120 G HN 0.458 nan 8.290 nan 0.000 0.515 121 K N 0.289 120.694 120.400 0.008 0.000 2.464 121 K HA 0.364 4.684 4.320 0.000 0.000 0.253 121 K C -0.923 175.746 176.600 0.114 0.000 0.933 121 K CA -1.194 55.122 56.287 0.048 0.000 0.801 121 K CB 1.633 34.151 32.500 0.029 0.000 1.271 121 K HN 0.044 nan 8.250 nan 0.000 0.430 122 D N 1.337 121.809 120.400 0.121 0.000 2.548 122 D HA -0.118 4.522 4.640 0.000 0.000 0.231 122 D C 0.092 176.525 176.300 0.222 0.000 1.142 122 D CA 0.893 54.992 54.000 0.166 0.000 0.866 122 D CB 0.481 41.361 40.800 0.133 0.000 1.190 122 D HN 0.544 nan 8.370 nan 0.000 0.469 123 Y N 1.708 122.085 120.300 0.129 0.000 2.784 123 Y HA 0.385 4.935 4.550 0.000 0.000 0.267 123 Y C -0.002 175.975 175.900 0.128 0.000 1.117 123 Y CA -0.052 58.124 58.100 0.126 0.000 1.231 123 Y CB 0.905 39.419 38.460 0.090 0.000 1.441 123 Y HN 0.431 nan 8.280 nan 0.000 0.469 124 I N 0.525 121.251 120.570 0.259 0.000 2.800 124 I HA 0.596 4.767 4.170 0.000 0.000 0.294 124 I C -2.045 174.341 176.117 0.449 0.000 1.538 124 I CA -0.716 60.715 61.300 0.219 0.000 1.010 124 I CB 1.907 39.943 38.000 0.058 0.000 1.381 124 I HN 0.110 nan 8.210 nan 0.000 0.462 125 A N 5.528 128.668 122.820 0.534 0.000 2.594 125 A HA 0.699 5.019 4.320 0.000 0.000 0.295 125 A C -2.122 175.886 177.584 0.707 0.000 1.071 125 A CA -0.527 51.873 52.037 0.605 0.000 0.685 125 A CB 1.743 20.971 19.000 0.381 0.000 1.285 125 A HN 0.652 nan 8.150 nan 0.000 0.405 126 L N 1.557 123.102 121.223 0.537 0.000 2.319 126 L HA 0.422 4.762 4.340 0.000 0.000 0.280 126 L C 0.411 177.323 176.870 0.069 0.000 1.099 126 L CA 0.211 55.043 54.840 -0.014 0.000 0.828 126 L CB 0.290 42.265 42.059 -0.141 0.000 1.150 126 L HN 0.721 nan 8.230 nan 0.000 0.442 127 K N 2.855 123.250 120.400 -0.009 0.000 2.132 127 K HA 0.038 4.358 4.320 0.000 0.000 0.240 127 K C 0.850 177.476 176.600 0.043 0.000 1.036 127 K CA -0.286 56.029 56.287 0.047 0.000 0.888 127 K CB 0.451 32.971 32.500 0.034 0.000 1.071 127 K HN 0.575 nan 8.250 nan 0.000 0.502 128 E N 1.687 121.928 120.200 0.068 0.000 2.065 128 E HA -0.261 4.089 4.350 0.000 0.000 0.201 128 E C 1.222 177.864 176.600 0.071 0.000 1.016 128 E CA 2.323 58.773 56.400 0.083 0.000 0.818 128 E CB -0.289 29.452 29.700 0.069 0.000 0.749 128 E HN 0.687 nan 8.360 nan 0.000 0.453 129 D N 0.049 120.470 120.400 0.035 0.000 2.351 129 D HA -0.196 4.444 4.640 0.000 0.000 0.216 129 D C 0.760 177.055 176.300 -0.008 0.000 0.968 129 D CA 0.671 54.683 54.000 0.021 0.000 0.899 129 D CB -0.387 40.413 40.800 0.000 0.000 0.907 129 D HN 0.425 nan 8.370 nan 0.000 0.514 130 L N -1.549 119.651 121.223 -0.037 0.000 3.865 130 L HA -0.291 4.049 4.340 0.000 0.000 0.408 130 L C 0.749 177.511 176.870 -0.179 0.000 1.209 130 L CA 0.627 55.406 54.840 -0.102 0.000 0.940 130 L CB -1.621 40.416 42.059 -0.036 0.000 1.971 130 L HN 0.282 nan 8.230 nan 0.000 0.899 131 R N -1.614 118.770 120.500 -0.194 0.000 2.555 131 R HA 0.237 4.577 4.340 0.000 0.000 0.312 131 R C 0.522 176.689 176.300 -0.222 0.000 0.938 131 R CA 0.678 56.668 56.100 -0.184 0.000 1.112 131 R CB 1.065 31.308 30.300 -0.095 0.000 1.535 131 R HN 0.394 nan 8.270 nan 0.000 0.525 132 S N -0.506 115.029 115.700 -0.276 0.000 2.632 132 S HA 0.614 5.084 4.470 0.000 0.000 0.289 132 S C -1.290 173.143 174.600 -0.278 0.000 1.115 132 S CA -0.895 57.188 58.200 -0.194 0.000 0.889 132 S CB 1.452 64.637 63.200 -0.025 0.000 1.116 132 S HN 0.224 nan 8.310 nan 0.000 0.486 133 W N 0.339 121.717 121.300 0.130 0.000 2.666 133 W HA 0.558 5.218 4.660 0.000 0.000 0.334 133 W C -0.509 176.068 176.519 0.096 0.000 1.051 133 W CA -0.634 56.797 57.345 0.144 0.000 1.224 133 W CB 2.171 31.733 29.460 0.170 0.000 1.405 133 W HN 0.551 nan 8.180 nan 0.000 0.513 134 T N 2.826 117.613 114.554 0.387 0.000 2.770 134 T HA 0.577 4.927 4.350 0.000 0.000 0.297 134 T C -0.116 174.674 174.700 0.150 0.000 0.997 134 T CA -0.407 61.823 62.100 0.217 0.000 0.949 134 T CB 0.535 69.513 68.868 0.182 0.000 0.941 134 T HN 0.471 nan 8.240 nan 0.000 0.457 135 A N 2.415 125.260 122.820 0.042 0.000 2.290 135 A HA 0.771 5.091 4.320 0.000 0.000 0.310 135 A C 1.348 178.876 177.584 -0.094 0.000 1.202 135 A CA -0.510 51.463 52.037 -0.107 0.000 0.837 135 A CB 0.519 19.403 19.000 -0.192 0.000 1.139 135 A HN 0.918 nan 8.150 nan 0.000 0.509 136 A N 2.517 125.253 122.820 -0.140 0.000 1.855 136 A HA 0.176 4.496 4.320 0.000 0.000 0.215 136 A C 0.859 178.414 177.584 -0.048 0.000 1.191 136 A CA 2.161 54.165 52.037 -0.055 0.000 0.613 136 A CB -0.483 18.509 19.000 -0.012 0.000 0.829 136 A HN 0.940 nan 8.150 nan 0.000 0.442 137 D N -4.378 115.968 120.400 -0.091 0.000 3.076 137 D HA 0.382 5.023 4.640 0.000 0.000 0.301 137 D C 0.916 177.143 176.300 -0.123 0.000 1.260 137 D CA -0.633 53.338 54.000 -0.049 0.000 1.027 137 D CB -0.118 40.713 40.800 0.052 0.000 1.370 137 D HN -0.111 nan 8.370 nan 0.000 0.602 138 M N -0.005 119.539 119.600 -0.094 0.000 2.080 138 M HA -0.083 4.397 4.480 0.000 0.000 0.260 138 M C 2.143 178.275 176.300 -0.280 0.000 1.068 138 M CA 2.053 57.260 55.300 -0.155 0.000 1.109 138 M CB -1.436 31.096 32.600 -0.112 0.000 1.342 138 M HN 0.647 nan 8.290 nan 0.000 0.405 139 A N 0.540 123.182 122.820 -0.297 0.000 1.851 139 A HA -0.099 4.222 4.320 0.000 0.000 0.216 139 A C 2.479 179.783 177.584 -0.466 0.000 1.195 139 A CA 2.698 54.454 52.037 -0.468 0.000 0.622 139 A CB -1.217 17.472 19.000 -0.518 0.000 0.831 139 A HN 0.496 nan 8.150 nan 0.000 0.444 140 A N -1.370 121.112 122.820 -0.562 0.000 1.903 140 A HA -0.290 4.030 4.320 0.000 0.000 0.219 140 A C 2.107 179.335 177.584 -0.593 0.000 1.191 140 A CA 2.035 53.554 52.037 -0.863 0.000 0.638 140 A CB -0.683 17.791 19.000 -0.877 0.000 0.823 140 A HN 0.544 nan 8.150 nan 0.000 0.451 141 Q N -0.683 118.820 119.800 -0.495 0.000 2.096 141 Q HA -0.198 4.143 4.340 0.000 0.000 0.208 141 Q C 2.253 177.758 176.000 -0.825 0.000 0.993 141 Q CA 2.327 57.777 55.803 -0.589 0.000 0.862 141 Q CB -1.219 27.261 28.738 -0.430 0.000 0.915 141 Q HN 0.722 nan 8.270 nan 0.000 0.416 142 T N 0.513 114.704 114.554 -0.604 0.000 2.759 142 T HA -0.118 4.232 4.350 0.000 0.000 0.269 142 T C 1.888 176.352 174.700 -0.393 0.000 1.042 142 T CA 1.754 63.572 62.100 -0.471 0.000 1.140 142 T CB -0.288 68.254 68.868 -0.543 0.000 0.864 142 T HN 0.339 nan 8.240 nan 0.000 0.455 143 T N 1.378 115.667 114.554 -0.443 0.000 2.737 143 T HA -0.041 4.309 4.350 0.000 0.000 0.265 143 T C 1.973 176.227 174.700 -0.742 0.000 1.038 143 T CA 1.130 62.886 62.100 -0.572 0.000 1.144 143 T CB -0.153 68.335 68.868 -0.633 0.000 0.866 143 T HN 0.404 nan 8.240 nan 0.000 0.434 144 K N 0.160 120.166 120.400 -0.656 0.000 2.020 144 K HA -0.230 4.090 4.320 0.000 0.000 0.212 144 K C 2.195 178.706 176.600 -0.148 0.000 1.050 144 K CA 1.687 57.693 56.287 -0.469 0.000 0.929 144 K CB -0.184 32.116 32.500 -0.333 0.000 0.714 144 K HN 0.386 nan 8.250 nan 0.000 0.443 145 H N 0.442 119.440 119.070 -0.119 0.000 2.387 145 H HA -0.120 4.436 4.556 0.000 0.000 0.299 145 H C 2.013 177.338 175.328 -0.004 0.000 1.099 145 H CA 1.593 57.620 56.048 -0.034 0.000 1.315 145 H CB -0.187 29.542 29.762 -0.054 0.000 1.380 145 H HN 0.304 nan 8.280 nan 0.000 0.513 146 K N -0.114 120.317 120.400 0.051 0.000 2.097 146 K HA -0.129 4.191 4.320 0.000 0.000 0.205 146 K C 1.562 178.300 176.600 0.230 0.000 1.050 146 K CA 0.934 57.271 56.287 0.083 0.000 0.938 146 K CB 0.006 32.513 32.500 0.011 0.000 0.718 146 K HN 0.149 nan 8.250 nan 0.000 0.442 147 W N 1.884 123.132 121.300 -0.086 0.000 2.678 147 W HA 0.045 4.705 4.660 0.000 0.000 0.256 147 W C 1.438 178.025 176.519 0.113 0.000 1.280 147 W CA 0.347 57.640 57.345 -0.088 0.000 1.345 147 W CB -0.135 29.082 29.460 -0.404 0.000 1.118 147 W HN 0.258 nan 8.180 nan 0.000 0.629 148 E N -0.103 120.312 120.200 0.358 0.000 2.060 148 E HA -0.025 4.325 4.350 0.000 0.000 0.189 148 E C 2.354 179.130 176.600 0.294 0.000 0.974 148 E CA 1.055 57.680 56.400 0.375 0.000 0.808 148 E CB -0.464 29.431 29.700 0.325 0.000 0.768 148 E HN 0.035 nan 8.360 nan 0.000 0.453 149 A N 1.372 124.300 122.820 0.180 0.000 2.024 149 A HA -0.088 4.232 4.320 0.000 0.000 0.220 149 A C 2.225 179.766 177.584 -0.072 0.000 1.164 149 A CA 1.656 53.731 52.037 0.063 0.000 0.643 149 A CB -0.404 18.624 19.000 0.046 0.000 0.806 149 A HN 0.263 nan 8.150 nan 0.000 0.451 150 A N -2.311 120.523 122.820 0.022 0.000 2.238 150 A HA 0.288 4.608 4.320 0.000 0.000 0.210 150 A C 0.670 178.253 177.584 -0.002 0.000 1.179 150 A CA 0.585 52.592 52.037 -0.051 0.000 0.827 150 A CB -0.664 18.354 19.000 0.031 0.000 0.856 150 A HN 0.743 nan 8.150 nan 0.000 0.488 151 H N -1.957 117.172 119.070 0.099 0.000 2.791 151 H HA -0.154 4.402 4.556 0.000 0.000 0.302 151 H C 0.958 176.318 175.328 0.052 0.000 1.198 151 H CA -0.040 56.059 56.048 0.084 0.000 1.145 151 H CB -1.928 27.856 29.762 0.036 0.000 1.385 151 H HN 0.282 nan 8.280 nan 0.000 0.409 152 V N -0.348 119.672 119.914 0.176 0.000 2.490 152 V HA -0.313 3.807 4.120 0.000 0.000 0.250 152 V C 2.633 178.789 176.094 0.102 0.000 1.061 152 V CA 1.989 64.290 62.300 0.001 0.000 1.064 152 V CB -0.696 30.955 31.823 -0.287 0.000 0.670 152 V HN 0.742 nan 8.190 nan 0.000 0.461 153 A N 0.194 123.177 122.820 0.273 0.000 1.883 153 A HA -0.271 4.049 4.320 0.000 0.000 0.217 153 A C 2.149 179.704 177.584 -0.048 0.000 1.186 153 A CA 2.139 54.197 52.037 0.035 0.000 0.624 153 A CB -0.527 18.437 19.000 -0.060 0.000 0.822 153 A HN 0.549 nan 8.150 nan 0.000 0.444 154 E N -0.506 119.686 120.200 -0.012 0.000 2.085 154 E HA -0.222 4.128 4.350 0.000 0.000 0.194 154 E C 2.233 178.805 176.600 -0.047 0.000 0.994 154 E CA 1.463 57.835 56.400 -0.048 0.000 0.801 154 E CB -0.257 29.412 29.700 -0.052 0.000 0.743 154 E HN 0.750 nan 8.360 nan 0.000 0.453 155 Q N 0.452 120.229 119.800 -0.038 0.000 2.020 155 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 155 Q C 2.223 178.176 176.000 -0.078 0.000 0.982 155 Q CA 1.242 57.006 55.803 -0.064 0.000 0.838 155 Q CB -0.184 28.490 28.738 -0.107 0.000 0.899 155 Q HN 0.337 nan 8.270 nan 0.000 0.423 156 L N 0.351 121.500 121.223 -0.124 0.000 2.079 156 L HA -0.204 4.136 4.340 0.000 0.000 0.210 156 L C 2.925 179.765 176.870 -0.049 0.000 1.081 156 L CA 1.382 56.140 54.840 -0.136 0.000 0.752 156 L CB -0.507 41.426 42.059 -0.209 0.000 0.896 156 L HN 0.269 nan 8.230 nan 0.000 0.433 157 R N 0.180 120.632 120.500 -0.080 0.000 2.066 157 R HA -0.168 4.172 4.340 0.000 0.000 0.232 157 R C 2.380 178.613 176.300 -0.113 0.000 1.131 157 R CA 1.434 57.474 56.100 -0.101 0.000 0.955 157 R CB -0.234 29.998 30.300 -0.114 0.000 0.851 157 R HN 0.338 nan 8.270 nan 0.000 0.432 158 A N 0.174 122.950 122.820 -0.073 0.000 1.883 158 A HA -0.245 4.075 4.320 0.000 0.000 0.217 158 A C 2.027 179.586 177.584 -0.042 0.000 1.186 158 A CA 1.538 53.537 52.037 -0.064 0.000 0.624 158 A CB -0.923 18.060 19.000 -0.028 0.000 0.822 158 A HN 0.628 nan 8.150 nan 0.000 0.444 159 Y N 0.393 120.637 120.300 -0.094 0.000 2.133 159 Y HA -0.123 4.427 4.550 0.000 0.000 0.287 159 Y C 1.955 177.836 175.900 -0.032 0.000 1.134 159 Y CA 1.876 59.943 58.100 -0.055 0.000 1.133 159 Y CB -0.375 38.028 38.460 -0.095 0.000 0.987 159 Y HN 0.195 nan 8.280 nan 0.000 0.502 160 L N 0.034 121.170 121.223 -0.145 0.000 2.083 160 L HA -0.191 4.149 4.340 0.000 0.000 0.209 160 L C 2.191 178.914 176.870 -0.245 0.000 1.083 160 L CA 1.830 56.573 54.840 -0.161 0.000 0.752 160 L CB -0.441 41.629 42.059 0.018 0.000 0.899 160 L HN 0.295 nan 8.230 nan 0.000 0.433 161 E N -0.746 119.207 120.200 -0.412 0.000 2.250 161 E HA -0.013 4.337 4.350 0.000 0.000 0.192 161 E C 1.775 178.172 176.600 -0.338 0.000 0.986 161 E CA 0.592 56.590 56.400 -0.670 0.000 0.849 161 E CB 0.143 29.422 29.700 -0.703 0.000 0.797 161 E HN 0.522 nan 8.360 nan 0.000 0.482 162 G N 0.494 109.154 108.800 -0.234 0.000 2.529 162 G HA2 -0.086 3.874 3.960 0.000 0.000 0.220 162 G HA3 -0.086 3.874 3.960 0.000 0.000 0.220 162 G C 1.377 176.205 174.900 -0.120 0.000 1.976 162 G CA 0.525 45.539 45.100 -0.144 0.000 0.789 162 G HN 0.049 nan 8.290 nan 0.000 0.695 163 T N 0.729 115.228 114.554 -0.092 0.000 2.624 163 T HA -0.345 4.005 4.350 0.000 0.000 0.266 163 T C 2.294 177.002 174.700 0.013 0.000 1.050 163 T CA 1.793 63.912 62.100 0.032 0.000 1.163 163 T CB -1.010 67.947 68.868 0.149 0.000 0.861 163 T HN 0.398 nan 8.240 nan 0.000 0.443 164 c N 1.179 119.520 118.600 -0.430 0.000 2.388 164 c HA -0.120 4.450 4.570 0.000 0.000 0.277 164 c C 2.819 176.923 174.090 0.023 0.000 1.210 164 c CA 1.169 57.338 56.329 -0.266 0.000 1.743 164 c CB -1.333 40.923 42.510 -0.423 0.000 2.047 164 c HN 0.458 nan 8.230 nan 0.000 0.458 165 V N 0.802 120.712 119.914 -0.006 0.000 2.261 165 V HA -0.222 3.898 4.120 0.000 0.000 0.246 165 V C 2.388 178.480 176.094 -0.004 0.000 1.047 165 V CA 2.494 64.820 62.300 0.042 0.000 1.015 165 V CB -1.013 30.859 31.823 0.082 0.000 0.642 165 V HN 0.603 nan 8.190 nan 0.000 0.446 166 E N -0.910 119.264 120.200 -0.044 0.000 2.065 166 E HA -0.301 4.049 4.350 0.000 0.000 0.201 166 E C 2.013 178.458 176.600 -0.257 0.000 1.016 166 E CA 2.307 58.614 56.400 -0.155 0.000 0.818 166 E CB -0.289 29.283 29.700 -0.213 0.000 0.749 166 E HN 0.720 nan 8.360 nan 0.000 0.453 167 W N 0.461 121.650 121.300 -0.184 0.000 2.388 167 W HA -0.114 4.546 4.660 0.000 0.000 0.294 167 W C 2.210 178.415 176.519 -0.523 0.000 1.212 167 W CA 0.200 57.313 57.345 -0.388 0.000 1.271 167 W CB -0.427 28.908 29.460 -0.209 0.000 1.126 167 W HN 0.144 nan 8.180 nan 0.000 0.535 168 L N 1.223 122.453 121.223 0.010 0.000 2.012 168 L HA -0.174 4.166 4.340 0.000 0.000 0.210 168 L C 2.308 179.018 176.870 -0.267 0.000 1.073 168 L CA 1.892 56.716 54.840 -0.027 0.000 0.748 168 L CB -0.933 41.128 42.059 0.003 0.000 0.891 168 L HN -0.053 nan 8.230 nan 0.000 0.431 169 R N -0.726 119.616 120.500 -0.262 0.000 2.083 169 R HA -0.213 4.127 4.340 0.000 0.000 0.237 169 R C 2.439 178.553 176.300 -0.310 0.000 1.137 169 R CA 1.801 57.718 56.100 -0.305 0.000 0.951 169 R CB -0.534 29.748 30.300 -0.030 0.000 0.851 169 R HN 0.379 nan 8.270 nan 0.000 0.434 170 R N 0.158 120.465 120.500 -0.322 0.000 2.080 170 R HA -0.202 4.138 4.340 0.000 0.000 0.236 170 R C 2.093 178.229 176.300 -0.273 0.000 1.137 170 R CA 1.869 57.767 56.100 -0.337 0.000 0.943 170 R CB -0.312 29.668 30.300 -0.533 0.000 0.846 170 R HN 0.208 nan 8.270 nan 0.000 0.431 171 Y N 0.603 120.802 120.300 -0.168 0.000 2.181 171 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 171 Y C 2.153 177.711 175.900 -0.571 0.000 1.146 171 Y CA 0.957 58.886 58.100 -0.284 0.000 1.164 171 Y CB -0.601 37.685 38.460 -0.290 0.000 0.982 171 Y HN 0.066 nan 8.280 nan 0.000 0.515 172 L N -0.196 120.752 121.223 -0.459 0.000 2.012 172 L HA -0.264 4.076 4.340 0.000 0.000 0.210 172 L C 2.342 178.963 176.870 -0.414 0.000 1.073 172 L CA 1.667 56.101 54.840 -0.675 0.000 0.748 172 L CB -0.485 40.816 42.059 -1.264 0.000 0.891 172 L HN 0.234 nan 8.230 nan 0.000 0.431 173 E N 0.115 120.179 120.200 -0.227 0.000 2.031 173 E HA -0.214 4.136 4.350 0.000 0.000 0.193 173 E C 1.890 178.447 176.600 -0.071 0.000 0.994 173 E CA 1.666 58.060 56.400 -0.009 0.000 0.800 173 E CB -0.114 29.615 29.700 0.048 0.000 0.752 173 E HN 0.545 nan 8.360 nan 0.000 0.447 174 N N -0.541 118.103 118.700 -0.094 0.000 2.309 174 N HA -0.094 4.646 4.740 0.000 0.000 0.182 174 N C 1.581 177.014 175.510 -0.128 0.000 1.018 174 N CA 0.690 53.723 53.050 -0.028 0.000 0.876 174 N CB 0.033 38.584 38.487 0.106 0.000 0.972 174 N HN 0.102 nan 8.380 nan 0.000 0.434 175 G N 0.856 109.369 108.800 -0.479 0.000 3.088 175 G HA2 -0.050 3.910 3.960 0.000 0.000 0.217 175 G HA3 -0.050 3.910 3.960 0.000 0.000 0.217 175 G C 1.131 175.762 174.900 -0.447 0.000 1.159 175 G CA -0.295 44.297 45.100 -0.846 0.000 0.760 175 G HN 0.137 nan 8.290 nan 0.000 0.550 176 K N 1.085 121.339 120.400 -0.244 0.000 2.071 176 K HA -0.270 4.051 4.320 0.000 0.000 0.217 176 K C 2.058 178.624 176.600 -0.057 0.000 1.054 176 K CA 1.925 58.155 56.287 -0.095 0.000 0.937 176 K CB -0.222 32.275 32.500 -0.004 0.000 0.719 176 K HN 0.402 nan 8.250 nan 0.000 0.454 177 E N -0.583 119.593 120.200 -0.041 0.000 2.284 177 E HA -0.233 4.118 4.350 0.000 0.000 0.200 177 E C 1.135 177.734 176.600 -0.001 0.000 1.008 177 E CA 1.894 58.294 56.400 0.000 0.000 0.829 177 E CB 0.106 29.823 29.700 0.027 0.000 0.744 177 E HN 0.702 nan 8.360 nan 0.000 0.491 178 T N -3.620 110.905 114.554 -0.048 0.000 3.449 178 T HA 0.103 4.453 4.350 0.000 0.000 0.268 178 T C 1.932 176.589 174.700 -0.072 0.000 0.996 178 T CA 0.028 62.104 62.100 -0.041 0.000 1.125 178 T CB -0.730 68.141 68.868 0.006 0.000 1.172 178 T HN 0.074 nan 8.240 nan 0.000 0.430 179 L N 1.456 122.582 121.223 -0.161 0.000 2.051 179 L HA -0.159 4.182 4.340 0.000 0.000 0.214 179 L C 2.661 179.576 176.870 0.076 0.000 1.076 179 L CA 1.897 56.679 54.840 -0.097 0.000 0.758 179 L CB -0.766 41.086 42.059 -0.344 0.000 0.890 179 L HN 0.456 nan 8.230 nan 0.000 0.433 180 Q N 0.087 119.908 119.800 0.035 0.000 2.365 180 Q HA 0.013 4.353 4.340 0.000 0.000 0.203 180 Q C 0.534 176.649 176.000 0.191 0.000 0.929 180 Q CA -0.135 55.765 55.803 0.160 0.000 0.948 180 Q CB -0.003 28.816 28.738 0.135 0.000 1.043 180 Q HN 0.542 nan 8.270 nan 0.000 0.505 181 R N 0.987 121.589 120.500 0.169 0.000 2.546 181 R HA 0.393 4.733 4.340 0.000 0.000 0.266 181 R C -0.400 176.070 176.300 0.283 0.000 1.086 181 R CA -0.088 56.117 56.100 0.175 0.000 1.160 181 R CB 0.676 31.045 30.300 0.115 0.000 1.138 181 R HN -0.123 nan 8.270 nan 0.000 0.567 182 T N -1.001 113.712 114.554 0.264 0.000 3.031 182 T HA 0.226 4.576 4.350 0.000 0.000 0.305 182 T C -1.256 173.642 174.700 0.330 0.000 0.985 182 T CA -1.065 61.236 62.100 0.334 0.000 1.008 182 T CB 1.338 70.338 68.868 0.219 0.000 1.005 182 T HN 0.541 nan 8.240 nan 0.000 0.444 183 D N 3.236 123.891 120.400 0.426 0.000 2.380 183 D HA 0.476 5.116 4.640 0.000 0.000 0.230 183 D C 0.626 177.126 176.300 0.333 0.000 1.154 183 D CA -0.116 54.083 54.000 0.331 0.000 0.859 183 D CB 1.485 42.466 40.800 0.301 0.000 1.045 183 D HN 0.916 nan 8.370 nan 0.000 0.495 184 A N 4.716 127.683 122.820 0.246 0.000 2.483 184 A HA 0.316 4.637 4.320 0.000 0.000 0.238 184 A C -2.014 175.607 177.584 0.062 0.000 1.070 184 A CA -0.880 51.254 52.037 0.163 0.000 0.770 184 A CB -0.070 19.021 19.000 0.153 0.000 1.008 184 A HN 0.331 nan 8.150 nan 0.000 0.497 185 P HA 0.175 nan 4.420 nan 0.000 0.271 185 P C -1.095 176.264 177.300 0.100 0.000 1.216 185 P CA -0.061 63.068 63.100 0.048 0.000 0.776 185 P CB 0.565 32.172 31.700 -0.155 0.000 0.881 186 K N 1.844 122.343 120.400 0.165 0.000 2.267 186 K HA 0.355 4.675 4.320 0.000 0.000 0.282 186 K C 0.738 177.461 176.600 0.204 0.000 1.078 186 K CA -0.427 55.951 56.287 0.152 0.000 0.903 186 K CB 0.450 33.035 32.500 0.142 0.000 1.111 186 K HN 0.484 nan 8.250 nan 0.000 0.475 187 T N -0.179 114.478 114.554 0.172 0.000 2.952 187 T HA 0.491 4.841 4.350 0.000 0.000 0.286 187 T C -0.343 174.518 174.700 0.269 0.000 1.024 187 T CA -0.761 61.458 62.100 0.198 0.000 1.029 187 T CB 1.408 70.328 68.868 0.087 0.000 1.094 187 T HN 0.831 nan 8.240 nan 0.000 0.515 188 H N -0.051 119.119 119.070 0.166 0.000 2.969 188 H HA 0.470 5.026 4.556 0.000 0.000 0.304 188 H C -2.124 173.342 175.328 0.229 0.000 1.400 188 H CA -1.070 55.068 56.048 0.149 0.000 1.182 188 H CB 1.303 31.115 29.762 0.083 0.000 1.865 188 H HN 0.843 nan 8.280 nan 0.000 0.512 189 M N 2.016 121.734 119.600 0.197 0.000 2.530 189 M HA 0.421 4.901 4.480 0.000 0.000 0.307 189 M C -1.101 175.336 176.300 0.227 0.000 1.161 189 M CA -0.567 54.849 55.300 0.192 0.000 0.903 189 M CB 2.357 35.127 32.600 0.284 0.000 1.711 189 M HN 0.851 nan 8.290 nan 0.000 0.451 190 T N -0.479 114.115 114.554 0.067 0.000 2.824 190 T HA 0.423 4.773 4.350 0.000 0.000 0.282 190 T C -1.016 173.404 174.700 -0.467 0.000 0.993 190 T CA -0.652 61.336 62.100 -0.187 0.000 0.967 190 T CB 1.091 69.783 68.868 -0.293 0.000 0.960 190 T HN 0.709 nan 8.240 nan 0.000 0.441 191 H N 2.778 121.360 119.070 -0.814 0.000 2.638 191 H HA 0.385 4.941 4.556 0.000 0.000 0.317 191 H C -1.251 173.787 175.328 -0.483 0.000 1.006 191 H CA -0.506 54.968 56.048 -0.955 0.000 1.222 191 H CB 0.387 28.942 29.762 -2.012 0.000 1.419 191 H HN 0.885 nan 8.280 nan 0.000 0.489 192 H N 2.973 121.882 119.070 -0.269 0.000 2.658 192 H HA 0.464 5.020 4.556 0.000 0.000 0.337 192 H C -0.279 174.954 175.328 -0.159 0.000 1.009 192 H CA -1.020 54.967 56.048 -0.101 0.000 1.231 192 H CB 1.695 31.390 29.762 -0.112 0.000 1.508 192 H HN 0.784 nan 8.280 nan 0.000 0.517 193 A N 2.850 125.726 122.820 0.094 0.000 2.546 193 A HA 0.087 4.407 4.320 0.000 0.000 0.243 193 A C 0.970 178.529 177.584 -0.043 0.000 1.063 193 A CA 0.181 52.228 52.037 0.015 0.000 0.757 193 A CB 0.337 19.368 19.000 0.052 0.000 0.991 193 A HN 0.591 nan 8.150 nan 0.000 0.503 194 V N 2.199 122.057 119.914 -0.093 0.000 2.721 194 V HA 0.165 4.285 4.120 0.000 0.000 0.236 194 V C 1.277 177.330 176.094 -0.069 0.000 1.116 194 V CA 1.877 64.121 62.300 -0.093 0.000 1.148 194 V CB 0.174 31.913 31.823 -0.140 0.000 0.886 194 V HN 0.930 nan 8.190 nan 0.000 0.490 195 S N -0.681 114.964 115.700 -0.092 0.000 2.618 195 S HA 0.274 4.744 4.470 0.000 0.000 0.284 195 S C 0.665 175.282 174.600 0.027 0.000 1.102 195 S CA 0.168 58.349 58.200 -0.033 0.000 0.984 195 S CB 1.028 64.171 63.200 -0.095 0.000 1.280 195 S HN 0.610 nan 8.310 nan 0.000 0.525 196 D N -0.070 120.422 120.400 0.153 0.000 2.346 196 D HA 0.042 4.682 4.640 0.000 0.000 0.206 196 D C 0.871 177.288 176.300 0.194 0.000 1.001 196 D CA 0.611 54.699 54.000 0.147 0.000 0.871 196 D CB -0.006 40.870 40.800 0.127 0.000 0.943 196 D HN 0.729 nan 8.370 nan 0.000 0.518 197 H N -0.948 118.117 119.070 -0.007 0.000 3.535 197 H HA 0.385 4.941 4.556 0.000 0.000 0.260 197 H C 0.131 175.448 175.328 -0.018 0.000 1.173 197 H CA -0.220 55.826 56.048 -0.004 0.000 1.168 197 H CB 0.646 30.406 29.762 -0.003 0.000 1.568 197 H HN -0.039 nan 8.280 nan 0.000 0.602 198 E N 0.824 120.732 120.200 -0.488 0.000 2.235 198 E HA 0.756 5.106 4.350 0.000 0.000 0.265 198 E C -0.960 175.480 176.600 -0.266 0.000 0.940 198 E CA -1.111 55.036 56.400 -0.422 0.000 0.819 198 E CB 2.534 31.921 29.700 -0.521 0.000 1.206 198 E HN 0.381 nan 8.360 nan 0.000 0.409 199 A N 1.128 123.762 122.820 -0.310 0.000 2.475 199 A HA 0.586 4.906 4.320 0.000 0.000 0.301 199 A C -0.855 176.430 177.584 -0.498 0.000 1.059 199 A CA -0.627 51.173 52.037 -0.396 0.000 0.710 199 A CB 1.921 20.632 19.000 -0.481 0.000 1.288 199 A HN 0.443 nan 8.150 nan 0.000 0.408 200 T N 2.163 116.414 114.554 -0.505 0.000 2.771 200 T HA 0.579 4.929 4.350 0.000 0.000 0.281 200 T C -0.571 173.784 174.700 -0.575 0.000 0.982 200 T CA -0.018 61.800 62.100 -0.469 0.000 0.978 200 T CB 0.330 69.014 68.868 -0.306 0.000 0.930 200 T HN 0.427 nan 8.240 nan 0.000 0.447 201 L N 3.564 124.449 121.223 -0.565 0.000 2.325 201 L HA 0.611 4.951 4.340 0.000 0.000 0.281 201 L C 0.174 176.924 176.870 -0.200 0.000 1.004 201 L CA -0.785 53.785 54.840 -0.450 0.000 0.823 201 L CB 1.644 43.400 42.059 -0.505 0.000 1.236 201 L HN 0.403 nan 8.230 nan 0.000 0.415 202 R N 2.782 123.249 120.500 -0.055 0.000 2.437 202 R HA 0.456 4.796 4.340 0.000 0.000 0.310 202 R C -1.220 175.176 176.300 0.160 0.000 0.955 202 R CA -0.436 55.678 56.100 0.024 0.000 0.851 202 R CB 1.590 31.736 30.300 -0.256 0.000 1.161 202 R HN 0.694 nan 8.270 nan 0.000 0.446 203 c N 6.362 125.089 118.600 0.211 0.000 2.347 203 c HA 0.509 5.079 4.570 0.000 0.000 0.353 203 c C -1.014 173.002 174.090 -0.123 0.000 1.273 203 c CA -0.517 55.817 56.329 0.008 0.000 1.861 203 c CB -0.563 41.789 42.510 -0.263 0.000 2.420 203 c HN 0.870 nan 8.230 nan 0.000 0.542 204 W N 4.355 125.543 121.300 -0.186 0.000 2.529 204 W HA 0.606 5.266 4.660 0.000 0.000 0.321 204 W C -0.120 176.392 176.519 -0.012 0.000 1.047 204 W CA -0.368 56.904 57.345 -0.121 0.000 1.216 204 W CB 1.435 30.612 29.460 -0.473 0.000 1.357 204 W HN 0.900 nan 8.180 nan 0.000 0.489 205 A N 5.074 128.091 122.820 0.330 0.000 2.311 205 A HA 0.872 5.192 4.320 0.000 0.000 0.306 205 A C -1.271 176.653 177.584 0.566 0.000 1.189 205 A CA -0.491 51.727 52.037 0.301 0.000 0.791 205 A CB 0.513 19.546 19.000 0.055 0.000 1.172 205 A HN 0.701 nan 8.150 nan 0.000 0.481 206 L N 0.888 122.414 121.223 0.505 0.000 2.283 206 L HA 0.552 4.892 4.340 0.000 0.000 0.259 206 L C 0.585 177.649 176.870 0.324 0.000 1.027 206 L CA -0.967 54.123 54.840 0.416 0.000 0.828 206 L CB 2.022 44.285 42.059 0.338 0.000 1.380 206 L HN 0.812 nan 8.230 nan 0.000 0.425 207 S N 0.890 116.670 115.700 0.133 0.000 3.631 207 S HA -0.210 4.260 4.470 0.000 0.000 0.366 207 S C -0.467 174.229 174.600 0.161 0.000 0.993 207 S CA 0.869 59.119 58.200 0.084 0.000 1.167 207 S CB -1.841 61.422 63.200 0.106 0.000 0.909 207 S HN 0.513 nan 8.310 nan 0.000 0.478 208 F N -1.293 118.735 119.950 0.130 0.000 2.538 208 F HA 0.889 5.416 4.527 0.000 0.000 0.325 208 F C -0.600 175.429 175.800 0.381 0.000 1.066 208 F CA -1.699 56.363 58.000 0.103 0.000 0.946 208 F CB 1.009 39.847 39.000 -0.269 0.000 1.199 208 F HN 0.062 nan 8.300 nan 0.000 0.473 209 Y N 2.951 123.584 120.300 0.556 0.000 2.442 209 Y HA 0.503 5.053 4.550 0.000 0.000 0.330 209 Y C -2.875 173.334 175.900 0.515 0.000 1.100 209 Y CA -2.285 56.140 58.100 0.542 0.000 1.034 209 Y CB 2.392 41.074 38.460 0.369 0.000 1.285 209 Y HN 0.542 nan 8.280 nan 0.000 0.440 210 P HA 0.118 nan 4.420 nan 0.000 0.282 210 P C -0.095 177.151 177.300 -0.090 0.000 1.286 210 P CA 0.576 63.190 63.100 -0.810 0.000 0.777 210 P CB 0.784 32.089 31.700 -0.658 0.000 1.184 211 A N -1.166 121.374 122.820 -0.468 0.000 2.066 211 A HA -0.077 4.243 4.320 0.000 0.000 0.218 211 A C 1.127 178.700 177.584 -0.018 0.000 1.157 211 A CA 0.809 52.525 52.037 -0.534 0.000 0.670 211 A CB -1.046 17.065 19.000 -1.481 0.000 0.804 211 A HN 0.588 nan 8.150 nan 0.000 0.453 212 E N 0.063 120.198 120.200 -0.107 0.000 2.465 212 E HA 0.352 4.702 4.350 0.000 0.000 0.260 212 E C -0.480 176.110 176.600 -0.016 0.000 0.980 212 E CA 0.601 56.949 56.400 -0.088 0.000 0.927 212 E CB -0.038 29.571 29.700 -0.152 0.000 0.934 212 E HN 0.416 nan 8.360 nan 0.000 0.459 213 I N 2.707 123.241 120.570 -0.061 0.000 2.793 213 I HA 0.238 4.408 4.170 0.000 0.000 0.295 213 I C -1.512 174.535 176.117 -0.116 0.000 1.610 213 I CA -0.272 60.960 61.300 -0.113 0.000 0.986 213 I CB 1.995 39.793 38.000 -0.337 0.000 1.402 213 I HN 0.525 nan 8.210 nan 0.000 0.500 214 T N 6.507 120.989 114.554 -0.119 0.000 2.881 214 T HA 0.593 4.943 4.350 0.000 0.000 0.290 214 T C -0.979 173.655 174.700 -0.110 0.000 1.000 214 T CA -0.455 61.586 62.100 -0.098 0.000 0.978 214 T CB 1.520 70.344 68.868 -0.074 0.000 0.997 214 T HN 0.303 nan 8.240 nan 0.000 0.443 215 L N 3.740 124.897 121.223 -0.110 0.000 2.345 215 L HA 0.569 4.909 4.340 0.000 0.000 0.274 215 L C 0.255 177.057 176.870 -0.114 0.000 0.999 215 L CA -0.771 53.982 54.840 -0.145 0.000 0.849 215 L CB 1.504 43.465 42.059 -0.164 0.000 1.220 215 L HN 0.747 nan 8.230 nan 0.000 0.422 216 T N -1.406 113.089 114.554 -0.099 0.000 2.841 216 T HA 0.507 4.857 4.350 0.000 0.000 0.283 216 T C -0.968 173.732 174.700 -0.000 0.000 1.000 216 T CA -0.447 61.652 62.100 -0.003 0.000 0.977 216 T CB 1.124 70.019 68.868 0.045 0.000 0.979 216 T HN 0.331 nan 8.240 nan 0.000 0.446 217 W N 2.018 123.374 121.300 0.095 0.000 2.376 217 W HA 0.561 5.221 4.660 0.000 0.000 0.322 217 W C 0.548 177.156 176.519 0.149 0.000 1.160 217 W CA -0.501 56.918 57.345 0.123 0.000 1.218 217 W CB 1.339 30.869 29.460 0.116 0.000 1.205 217 W HN 0.634 nan 8.180 nan 0.000 0.559 218 Q N 2.377 122.463 119.800 0.478 0.000 2.423 218 Q HA 0.499 4.839 4.340 0.000 0.000 0.278 218 Q C -0.816 175.285 176.000 0.168 0.000 1.097 218 Q CA -1.294 54.682 55.803 0.288 0.000 0.809 218 Q CB 3.042 31.947 28.738 0.279 0.000 1.391 218 Q HN 0.326 nan 8.270 nan 0.000 0.428 219 R N 1.493 121.975 120.500 -0.030 0.000 2.480 219 R HA 0.156 4.496 4.340 0.000 0.000 0.306 219 R C -0.997 175.210 176.300 -0.156 0.000 0.958 219 R CA -0.148 55.755 56.100 -0.329 0.000 0.861 219 R CB 0.803 30.793 30.300 -0.517 0.000 1.171 219 R HN 0.730 nan 8.270 nan 0.000 0.445 220 D N 2.899 123.219 120.400 -0.134 0.000 2.955 220 D HA -0.217 4.424 4.640 0.000 0.000 0.226 220 D C 0.756 177.051 176.300 -0.009 0.000 1.178 220 D CA 1.862 55.830 54.000 -0.053 0.000 0.808 220 D CB -0.940 39.824 40.800 -0.059 0.000 1.099 220 D HN 1.058 nan 8.370 nan 0.000 0.421 221 G N -0.574 108.241 108.800 0.025 0.000 2.175 221 G HA2 -0.315 3.645 3.960 0.000 0.000 0.244 221 G HA3 -0.315 3.645 3.960 0.000 0.000 0.244 221 G C -0.016 174.895 174.900 0.019 0.000 0.982 221 G CA 0.290 45.415 45.100 0.042 0.000 0.641 221 G HN 0.467 nan 8.290 nan 0.000 0.527 222 E N 1.115 121.323 120.200 0.013 0.000 2.175 222 E HA 0.357 4.707 4.350 0.000 0.000 0.278 222 E C -0.738 175.887 176.600 0.042 0.000 0.969 222 E CA -0.860 55.546 56.400 0.011 0.000 0.796 222 E CB 0.796 30.494 29.700 -0.003 0.000 1.104 222 E HN 0.202 nan 8.360 nan 0.000 0.395 223 D N 2.903 123.329 120.400 0.042 0.000 2.458 223 D HA -0.026 4.614 4.640 0.000 0.000 0.243 223 D C -0.262 176.091 176.300 0.089 0.000 1.146 223 D CA 0.653 54.699 54.000 0.077 0.000 0.877 223 D CB 0.678 41.506 40.800 0.047 0.000 1.176 223 D HN 0.185 nan 8.370 nan 0.000 0.461 224 Q N 1.410 121.298 119.800 0.146 0.000 2.560 224 Q HA 0.175 4.515 4.340 0.000 0.000 0.238 224 Q C -0.198 175.885 176.000 0.138 0.000 1.079 224 Q CA -0.240 55.646 55.803 0.138 0.000 0.866 224 Q CB 0.844 29.697 28.738 0.193 0.000 1.153 224 Q HN 0.402 nan 8.270 nan 0.000 0.530 225 T N -0.620 113.988 114.554 0.089 0.000 3.316 225 T HA 0.395 4.745 4.350 0.000 0.000 0.253 225 T C 0.464 175.192 174.700 0.046 0.000 0.995 225 T CA -0.368 61.776 62.100 0.074 0.000 1.031 225 T CB 0.111 69.012 68.868 0.056 0.000 1.125 225 T HN 0.406 nan 8.240 nan 0.000 0.539 226 Q N 0.292 120.117 119.800 0.042 0.000 2.027 226 Q HA 0.156 4.496 4.340 0.000 0.000 0.230 226 Q C -1.015 174.992 176.000 0.013 0.000 0.830 226 Q CA -0.049 55.767 55.803 0.023 0.000 0.979 226 Q CB 0.631 29.381 28.738 0.020 0.000 1.289 226 Q HN 0.451 nan 8.270 nan 0.000 0.394 227 D N -0.462 119.942 120.400 0.006 0.000 2.742 227 D HA -0.003 4.637 4.640 0.000 0.000 0.302 227 D C -0.281 175.986 176.300 -0.055 0.000 1.588 227 D CA 0.223 54.209 54.000 -0.024 0.000 0.873 227 D CB 1.007 41.793 40.800 -0.023 0.000 1.418 227 D HN 0.239 nan 8.370 nan 0.000 0.420 228 T N -2.513 112.029 114.554 -0.021 0.000 2.940 228 T HA 0.637 4.987 4.350 0.000 0.000 0.288 228 T C -0.425 174.286 174.700 0.019 0.000 1.045 228 T CA -0.819 61.272 62.100 -0.016 0.000 1.018 228 T CB 2.683 71.590 68.868 0.064 0.000 1.151 228 T HN -0.120 nan 8.240 nan 0.000 0.529 229 E N 0.645 120.882 120.200 0.061 0.000 2.216 229 E HA 0.490 4.840 4.350 0.000 0.000 0.260 229 E C -1.716 174.904 176.600 0.032 0.000 0.880 229 E CA -0.668 55.773 56.400 0.067 0.000 0.765 229 E CB 1.559 31.350 29.700 0.152 0.000 1.174 229 E HN 0.580 nan 8.360 nan 0.000 0.417 230 L N 5.404 126.566 121.223 -0.101 0.000 2.333 230 L HA 0.472 4.812 4.340 0.000 0.000 0.280 230 L C -0.395 176.229 176.870 -0.410 0.000 1.004 230 L CA -0.978 53.723 54.840 -0.231 0.000 0.820 230 L CB 1.681 43.669 42.059 -0.119 0.000 1.247 230 L HN 0.402 nan 8.230 nan 0.000 0.416 231 V N 1.088 120.565 119.914 -0.728 0.000 2.644 231 V HA 0.426 4.546 4.120 0.000 0.000 0.295 231 V C 0.084 175.936 176.094 -0.403 0.000 1.053 231 V CA -0.857 61.034 62.300 -0.682 0.000 0.987 231 V CB 1.522 32.675 31.823 -1.117 0.000 1.006 231 V HN 0.881 nan 8.190 nan 0.000 0.472 232 E N 2.126 122.167 120.200 -0.265 0.000 2.414 232 E HA 0.118 4.468 4.350 0.000 0.000 0.263 232 E C -0.034 176.488 176.600 -0.131 0.000 1.000 232 E CA -0.323 55.979 56.400 -0.162 0.000 0.914 232 E CB 0.604 30.235 29.700 -0.115 0.000 0.948 232 E HN 0.881 nan 8.360 nan 0.000 0.444 233 T N 5.135 119.644 114.554 -0.075 0.000 2.908 233 T HA 0.025 4.375 4.350 0.000 0.000 0.301 233 T C 0.088 174.811 174.700 0.039 0.000 1.019 233 T CA 0.317 62.423 62.100 0.009 0.000 1.152 233 T CB 0.090 68.977 68.868 0.032 0.000 0.966 233 T HN 0.472 nan 8.240 nan 0.000 0.540 234 R N 3.525 124.083 120.500 0.096 0.000 2.750 234 R HA 0.567 4.907 4.340 0.000 0.000 0.281 234 R C -3.210 173.200 176.300 0.183 0.000 0.972 234 R CA -2.478 53.692 56.100 0.116 0.000 0.912 234 R CB 1.525 31.858 30.300 0.056 0.000 1.187 234 R HN 0.273 nan 8.270 nan 0.000 0.464 235 P HA 0.078 nan 4.420 nan 0.000 0.276 235 P C -0.086 177.130 177.300 -0.139 0.000 1.243 235 P CA -0.092 62.960 63.100 -0.080 0.000 0.768 235 P CB 1.699 33.392 31.700 -0.011 0.000 0.856 236 A N 3.492 126.155 122.820 -0.263 0.000 2.123 236 A HA 0.295 4.615 4.320 0.000 0.000 0.214 236 A C 1.720 179.227 177.584 -0.128 0.000 1.152 236 A CA 1.180 53.126 52.037 -0.151 0.000 0.728 236 A CB -1.155 17.748 19.000 -0.160 0.000 0.814 236 A HN 0.678 nan 8.150 nan 0.000 0.464 237 G N 0.104 108.800 108.800 -0.173 0.000 2.175 237 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 237 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 237 G C 0.341 175.176 174.900 -0.108 0.000 0.982 237 G CA 0.873 45.904 45.100 -0.115 0.000 0.641 237 G HN 0.889 nan 8.290 nan 0.000 0.527 238 D N -0.594 119.727 120.400 -0.132 0.000 2.501 238 D HA 0.451 5.091 4.640 0.000 0.000 0.224 238 D C 1.625 177.857 176.300 -0.114 0.000 1.202 238 D CA 0.706 54.648 54.000 -0.097 0.000 0.829 238 D CB -0.237 40.520 40.800 -0.073 0.000 1.023 238 D HN 1.537 nan 8.370 nan 0.000 0.499 239 G N 0.254 108.948 108.800 -0.176 0.000 2.284 239 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 239 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 239 G C 0.593 175.337 174.900 -0.260 0.000 1.009 239 G CA 0.278 45.279 45.100 -0.165 0.000 0.625 239 G HN 0.788 nan 8.290 nan 0.000 0.501 240 T N -0.927 113.448 114.554 -0.297 0.000 2.849 240 T HA 0.777 5.127 4.350 0.000 0.000 0.276 240 T C 0.039 174.286 174.700 -0.754 0.000 0.971 240 T CA -0.466 61.461 62.100 -0.288 0.000 0.949 240 T CB 1.878 70.681 68.868 -0.108 0.000 1.093 240 T HN 0.415 nan 8.240 nan 0.000 0.545 241 F N -0.487 119.199 119.950 -0.441 0.000 2.654 241 F HA 0.629 5.157 4.527 0.000 0.000 0.334 241 F C 0.389 175.678 175.800 -0.853 0.000 1.078 241 F CA -1.068 56.555 58.000 -0.629 0.000 0.986 241 F CB 2.178 40.774 39.000 -0.673 0.000 1.362 241 F HN 0.557 nan 8.300 nan 0.000 0.498 242 Q N 0.741 120.409 119.800 -0.220 0.000 2.456 242 Q HA 0.636 4.976 4.340 0.000 0.000 0.284 242 Q C -1.553 174.598 176.000 0.251 0.000 1.061 242 Q CA -1.323 54.533 55.803 0.088 0.000 0.799 242 Q CB 3.844 32.700 28.738 0.196 0.000 1.445 242 Q HN 0.537 nan 8.270 nan 0.000 0.411 243 K N 1.328 121.931 120.400 0.339 0.000 2.598 243 K HA 0.444 4.764 4.320 0.000 0.000 0.271 243 K C -2.119 174.484 176.600 0.004 0.000 0.947 243 K CA -0.579 55.766 56.287 0.096 0.000 0.854 243 K CB 1.832 34.433 32.500 0.168 0.000 1.401 243 K HN 0.766 nan 8.250 nan 0.000 0.415 244 W N 1.188 122.308 121.300 -0.300 0.000 3.167 244 W HA 0.808 5.468 4.660 0.000 0.000 0.324 244 W C -2.001 174.332 176.519 -0.310 0.000 1.230 244 W CA -1.006 56.024 57.345 -0.525 0.000 1.184 244 W CB 1.341 30.013 29.460 -1.312 0.000 1.414 244 W HN 0.690 nan 8.180 nan 0.000 0.551 245 A N 1.683 124.657 122.820 0.256 0.000 2.393 245 A HA 0.915 5.235 4.320 0.000 0.000 0.306 245 A C -1.328 176.667 177.584 0.685 0.000 1.050 245 A CA -0.468 51.786 52.037 0.362 0.000 0.724 245 A CB 1.416 20.518 19.000 0.170 0.000 1.248 245 A HN 1.357 nan 8.150 nan 0.000 0.424 246 A N 0.926 124.101 122.820 0.592 0.000 2.454 246 A HA 0.881 5.201 4.320 0.000 0.000 0.302 246 A C -1.066 176.417 177.584 -0.168 0.000 1.079 246 A CA -0.584 51.601 52.037 0.247 0.000 0.731 246 A CB 1.649 20.687 19.000 0.064 0.000 1.299 246 A HN 2.102 nan 8.150 nan 0.000 0.413 247 V N 1.019 120.543 119.914 -0.651 0.000 3.078 247 V HA 0.685 4.805 4.120 0.000 0.000 0.311 247 V C -1.277 174.457 176.094 -0.601 0.000 1.138 247 V CA -0.511 61.362 62.300 -0.711 0.000 1.007 247 V CB 2.332 33.455 31.823 -1.167 0.000 1.045 247 V HN 0.836 nan 8.190 nan 0.000 0.432 248 V N 6.044 125.689 119.914 -0.448 0.000 2.311 248 V HA 0.514 4.634 4.120 0.000 0.000 0.275 248 V C -0.096 175.729 176.094 -0.447 0.000 1.022 248 V CA -0.241 61.819 62.300 -0.401 0.000 0.830 248 V CB 1.285 32.953 31.823 -0.259 0.000 1.012 248 V HN 0.853 nan 8.190 nan 0.000 0.452 249 V N 3.887 123.459 119.914 -0.570 0.000 2.715 249 V HA 0.747 4.868 4.120 0.000 0.000 0.310 249 V C -2.769 173.130 176.094 -0.325 0.000 1.054 249 V CA -3.086 58.867 62.300 -0.578 0.000 0.928 249 V CB 1.923 33.065 31.823 -1.135 0.000 1.007 249 V HN 0.600 nan 8.190 nan 0.000 0.437 250 P HA 0.161 nan 4.420 nan 0.000 0.267 250 P C 0.028 177.300 177.300 -0.047 0.000 1.209 250 P CA 0.300 63.352 63.100 -0.079 0.000 0.763 250 P CB 0.367 32.083 31.700 0.027 0.000 0.816 251 S N 2.659 118.328 115.700 -0.051 0.000 2.515 251 S HA 0.355 4.825 4.470 0.000 0.000 0.285 251 S C 1.366 176.015 174.600 0.081 0.000 1.265 251 S CA 0.363 58.578 58.200 0.025 0.000 1.079 251 S CB -0.438 62.785 63.200 0.040 0.000 0.877 251 S HN 0.916 nan 8.310 nan 0.000 0.493 252 G N 2.846 111.719 108.800 0.123 0.000 2.253 252 G HA2 -0.208 3.752 3.960 0.000 0.000 0.209 252 G HA3 -0.208 3.752 3.960 0.000 0.000 0.209 252 G C 0.465 175.450 174.900 0.142 0.000 0.997 252 G CA 0.079 45.255 45.100 0.126 0.000 0.640 252 G HN 0.646 nan 8.290 nan 0.000 0.496 253 Q N -0.013 119.880 119.800 0.155 0.000 2.247 253 Q HA 0.285 4.625 4.340 0.000 0.000 0.204 253 Q C 1.760 177.958 176.000 0.331 0.000 0.872 253 Q CA 0.240 56.172 55.803 0.216 0.000 0.951 253 Q CB 0.328 29.209 28.738 0.238 0.000 1.099 253 Q HN 0.625 nan 8.270 nan 0.000 0.501 254 E N 1.418 121.782 120.200 0.272 0.000 2.070 254 E HA -0.273 4.078 4.350 0.000 0.000 0.197 254 E C 1.928 178.780 176.600 0.420 0.000 1.004 254 E CA 1.535 58.133 56.400 0.329 0.000 0.805 254 E CB -0.053 29.892 29.700 0.408 0.000 0.744 254 E HN 0.327 nan 8.360 nan 0.000 0.451 255 Q N 1.232 121.219 119.800 0.313 0.000 2.376 255 Q HA -0.219 4.121 4.340 0.000 0.000 0.211 255 Q C 1.486 177.606 176.000 0.200 0.000 0.986 255 Q CA 1.499 57.440 55.803 0.230 0.000 0.886 255 Q CB -0.339 28.486 28.738 0.145 0.000 0.927 255 Q HN 0.326 nan 8.270 nan 0.000 0.457 256 R N -0.705 119.921 120.500 0.209 0.000 2.236 256 R HA 0.088 4.428 4.340 0.000 0.000 0.208 256 R C 0.033 176.292 176.300 -0.069 0.000 1.036 256 R CA 0.309 56.422 56.100 0.021 0.000 1.001 256 R CB 0.097 30.320 30.300 -0.128 0.000 0.896 256 R HN 0.219 nan 8.270 nan 0.000 0.464 257 Y N 0.469 120.864 120.300 0.158 0.000 2.361 257 Y HA 0.284 4.834 4.550 0.000 0.000 0.332 257 Y C 0.605 176.700 175.900 0.325 0.000 1.101 257 Y CA -0.835 57.410 58.100 0.242 0.000 1.137 257 Y CB 1.696 40.259 38.460 0.173 0.000 1.207 257 Y HN -0.120 nan 8.280 nan 0.000 0.463 258 T N -1.181 113.645 114.554 0.453 0.000 2.909 258 T HA 0.474 4.824 4.350 0.000 0.000 0.299 258 T C -1.212 173.395 174.700 -0.155 0.000 1.073 258 T CA -0.882 61.299 62.100 0.136 0.000 0.999 258 T CB 1.167 70.005 68.868 -0.049 0.000 1.098 258 T HN 0.814 nan 8.240 nan 0.000 0.477 259 c N 3.918 122.158 118.600 -0.599 0.000 2.303 259 c HA 0.624 5.194 4.570 0.000 0.000 0.326 259 c C -0.414 173.223 174.090 -0.755 0.000 1.285 259 c CA -0.387 55.357 56.329 -0.975 0.000 1.675 259 c CB -0.769 40.983 42.510 -1.264 0.000 2.289 259 c HN 0.989 nan 8.230 nan 0.000 0.512 260 H N 4.228 123.122 119.070 -0.294 0.000 2.459 260 H HA 0.487 5.043 4.556 0.000 0.000 0.332 260 H C -0.654 174.566 175.328 -0.181 0.000 1.094 260 H CA -0.183 55.761 56.048 -0.173 0.000 1.224 260 H CB 1.815 31.511 29.762 -0.110 0.000 1.449 260 H HN 0.537 nan 8.280 nan 0.000 0.484 261 V N 4.430 124.311 119.914 -0.056 0.000 2.350 261 V HA 0.184 4.304 4.120 0.000 0.000 0.285 261 V C -0.081 175.986 176.094 -0.045 0.000 1.014 261 V CA -0.747 61.501 62.300 -0.087 0.000 0.831 261 V CB 1.478 33.235 31.823 -0.111 0.000 1.000 261 V HN 0.693 nan 8.190 nan 0.000 0.433 262 Q N 3.168 122.935 119.800 -0.056 0.000 2.307 262 Q HA 0.660 5.000 4.340 0.000 0.000 0.262 262 Q C -0.941 175.047 176.000 -0.019 0.000 0.961 262 Q CA -0.409 55.372 55.803 -0.036 0.000 0.882 262 Q CB 1.789 30.497 28.738 -0.050 0.000 1.264 262 Q HN 0.845 nan 8.270 nan 0.000 0.446 263 H N 0.055 119.053 119.070 -0.119 0.000 3.099 263 H HA 0.045 4.601 4.556 0.000 0.000 0.342 263 H C 0.019 175.309 175.328 -0.064 0.000 1.054 263 H CA -0.407 55.564 56.048 -0.129 0.000 1.328 263 H CB 1.126 30.781 29.762 -0.179 0.000 1.876 263 H HN 0.750 nan 8.280 nan 0.000 0.495 264 E N 2.408 122.335 120.200 -0.454 0.000 2.396 264 E HA -0.114 4.237 4.350 0.000 0.000 0.200 264 E C 1.255 177.781 176.600 -0.124 0.000 1.023 264 E CA 1.271 57.517 56.400 -0.255 0.000 0.857 264 E CB -0.038 29.509 29.700 -0.254 0.000 0.775 264 E HN 0.675 nan 8.360 nan 0.000 0.525 265 G N 0.869 109.643 108.800 -0.045 0.000 2.848 265 G HA2 0.080 4.040 3.960 0.000 0.000 0.208 265 G HA3 0.080 4.040 3.960 0.000 0.000 0.208 265 G C 0.426 175.432 174.900 0.176 0.000 1.152 265 G CA -0.165 45.063 45.100 0.214 0.000 0.789 265 G HN 0.119 nan 8.290 nan 0.000 0.531 266 L N 0.329 121.628 121.223 0.127 0.000 2.296 266 L HA 0.306 4.646 4.340 0.000 0.000 0.286 266 L C -1.379 175.517 176.870 0.043 0.000 1.023 266 L CA -1.949 52.942 54.840 0.084 0.000 0.812 266 L CB 2.274 44.380 42.059 0.078 0.000 1.223 266 L HN -0.111 nan 8.230 nan 0.000 0.421 267 P HA -0.182 nan 4.420 nan 0.000 0.215 267 P C -0.394 176.916 177.300 0.016 0.000 1.163 267 P CA 1.485 64.600 63.100 0.025 0.000 0.894 267 P CB 0.108 31.824 31.700 0.027 0.000 0.791 268 K N -2.457 117.954 120.400 0.019 0.000 2.508 268 K HA 0.446 4.766 4.320 0.000 0.000 0.260 268 K C -3.275 173.336 176.600 0.019 0.000 0.949 268 K CA -2.532 53.763 56.287 0.013 0.000 0.834 268 K CB 0.413 32.921 32.500 0.013 0.000 1.365 268 K HN -0.254 nan 8.250 nan 0.000 0.437 269 P HA 0.108 nan 4.420 nan 0.000 0.271 269 P C -0.524 176.799 177.300 0.038 0.000 1.233 269 P CA -0.195 62.921 63.100 0.026 0.000 0.795 269 P CB 0.365 32.083 31.700 0.030 0.000 0.936 270 L N 0.224 121.464 121.223 0.029 0.000 2.334 270 L HA 0.469 4.809 4.340 0.000 0.000 0.273 270 L C 0.219 177.080 176.870 -0.015 0.000 1.013 270 L CA -0.406 54.439 54.840 0.008 0.000 0.816 270 L CB 1.893 43.941 42.059 -0.018 0.000 1.278 270 L HN 0.255 nan 8.230 nan 0.000 0.431 271 T N 3.761 118.293 114.554 -0.038 0.000 2.807 271 T HA 0.645 4.995 4.350 0.000 0.000 0.279 271 T C -0.505 174.117 174.700 -0.131 0.000 0.993 271 T CA -0.394 61.614 62.100 -0.155 0.000 0.970 271 T CB 1.150 70.007 68.868 -0.020 0.000 0.950 271 T HN 0.266 nan 8.240 nan 0.000 0.441 272 L N 3.950 125.054 121.223 -0.199 0.000 2.385 272 L HA 0.655 4.995 4.340 0.000 0.000 0.273 272 L C -0.100 176.775 176.870 0.010 0.000 0.990 272 L CA -1.028 53.768 54.840 -0.074 0.000 0.821 272 L CB 2.072 44.085 42.059 -0.077 0.000 1.279 272 L HN 0.414 nan 8.230 nan 0.000 0.412 273 R N 1.893 122.451 120.500 0.096 0.000 2.599 273 R HA 0.289 4.629 4.340 0.000 0.000 0.295 273 R C -0.501 175.960 176.300 0.268 0.000 0.963 273 R CA -0.710 55.506 56.100 0.193 0.000 0.883 273 R CB 2.447 32.828 30.300 0.134 0.000 1.171 273 R HN 0.679 nan 8.270 nan 0.000 0.450 274 W N 0.000 121.399 121.300 0.165 0.000 2.388 274 W HA 0.000 4.660 4.660 0.000 0.000 0.303 274 W CA 0.000 57.438 57.345 0.155 0.000 1.226 274 W CB 0.000 29.579 29.460 0.199 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535