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 3o3b_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 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 3.966 3.960 0.010 0.000 0.244 1 G C 0.000 174.790 174.900 -0.183 0.000 0.946 1 G CA 0.000 45.051 45.100 -0.081 0.000 0.502 2 S N -0.033 115.519 115.700 -0.246 0.000 2.632 2 S HA 0.758 5.233 4.470 0.010 0.000 0.271 2 S C -0.508 173.796 174.600 -0.494 0.000 1.260 2 S CA -0.579 57.498 58.200 -0.206 0.000 1.010 2 S CB 0.808 63.951 63.200 -0.094 0.000 0.965 2 S HN 0.556 nan 8.310 nan 0.000 0.534 3 H N 0.087 119.155 119.070 -0.003 0.000 2.946 3 H HA 0.643 5.205 4.556 0.010 0.000 0.365 3 H C -0.664 174.651 175.328 -0.022 0.000 1.197 3 H CA -0.670 55.351 56.048 -0.045 0.000 1.131 3 H CB 1.959 31.620 29.762 -0.167 0.000 1.849 3 H HN 0.701 nan 8.280 nan 0.000 0.555 4 S N 1.047 116.831 115.700 0.139 0.000 2.564 4 S HA 0.590 5.066 4.470 0.010 0.000 0.274 4 S C -0.734 173.949 174.600 0.138 0.000 1.124 4 S CA -0.957 57.313 58.200 0.116 0.000 0.869 4 S CB 2.636 65.885 63.200 0.081 0.000 1.105 4 S HN 0.607 nan 8.310 nan 0.000 0.472 5 M N 2.682 122.374 119.600 0.154 0.000 2.253 5 M HA 0.610 5.096 4.480 0.010 0.000 0.314 5 M C -1.356 175.021 176.300 0.128 0.000 1.019 5 M CA -0.337 55.073 55.300 0.184 0.000 0.932 5 M CB 1.413 34.161 32.600 0.247 0.000 1.606 5 M HN 0.842 nan 8.290 nan 0.000 0.430 6 R N 3.767 124.276 120.500 0.015 0.000 2.651 6 R HA 0.441 4.787 4.340 0.010 0.000 0.278 6 R C -2.066 173.941 176.300 -0.489 0.000 1.010 6 R CA -0.721 55.238 56.100 -0.234 0.000 0.896 6 R CB 2.175 32.229 30.300 -0.410 0.000 1.211 6 R HN 0.695 nan 8.270 nan 0.000 0.456 7 Y N 1.252 121.223 120.300 -0.548 0.000 2.377 7 Y HA 0.500 5.056 4.550 0.010 0.000 0.339 7 Y C -0.443 174.824 175.900 -1.054 0.000 1.011 7 Y CA -0.589 57.097 58.100 -0.691 0.000 1.093 7 Y CB 1.677 39.710 38.460 -0.712 0.000 1.201 7 Y HN 0.387 nan 8.280 nan 0.000 0.455 8 F N 3.101 122.685 119.950 -0.609 0.000 2.540 8 F HA 0.608 5.141 4.527 0.010 0.000 0.317 8 F C -1.223 174.121 175.800 -0.760 0.000 1.104 8 F CA -1.110 56.606 58.000 -0.473 0.000 0.913 8 F CB 1.364 40.228 39.000 -0.228 0.000 1.170 8 F HN 0.201 nan 8.300 nan 0.000 0.450 9 F N 0.454 120.474 119.950 0.117 0.000 2.547 9 F HA 0.651 5.184 4.527 0.010 0.000 0.316 9 F C -0.295 175.548 175.800 0.072 0.000 1.121 9 F CA -0.871 57.165 58.000 0.061 0.000 0.911 9 F CB 2.482 41.661 39.000 0.299 0.000 1.179 9 F HN 0.219 nan 8.300 nan 0.000 0.443 10 T N 1.277 115.896 114.554 0.109 0.000 2.881 10 T HA 0.477 4.833 4.350 0.010 0.000 0.291 10 T C -0.960 173.822 174.700 0.135 0.000 0.990 10 T CA -0.795 61.356 62.100 0.085 0.000 0.976 10 T CB 1.681 70.556 68.868 0.012 0.000 0.970 10 T HN 0.523 nan 8.240 nan 0.000 0.438 11 S N 2.364 118.165 115.700 0.168 0.000 2.502 11 S HA 0.758 5.234 4.470 0.010 0.000 0.304 11 S C -0.926 173.762 174.600 0.146 0.000 1.097 11 S CA -0.525 57.823 58.200 0.246 0.000 1.045 11 S CB 0.725 64.133 63.200 0.346 0.000 1.019 11 S HN 0.499 nan 8.310 nan 0.000 0.481 12 V N 4.539 124.538 119.914 0.142 0.000 2.483 12 V HA 0.503 4.628 4.120 0.010 0.000 0.297 12 V C 0.275 176.430 176.094 0.102 0.000 1.027 12 V CA -0.912 61.447 62.300 0.097 0.000 0.855 12 V CB 1.532 33.388 31.823 0.055 0.000 0.995 12 V HN 0.983 nan 8.190 nan 0.000 0.424 13 S N 5.182 120.947 115.700 0.109 0.000 2.585 13 S HA 0.564 5.040 4.470 0.010 0.000 0.273 13 S C -0.041 174.598 174.600 0.066 0.000 1.339 13 S CA -0.591 57.670 58.200 0.102 0.000 1.028 13 S CB 0.777 64.058 63.200 0.134 0.000 0.906 13 S HN 0.721 nan 8.310 nan 0.000 0.528 14 R N 1.511 122.047 120.500 0.059 0.000 2.734 14 R HA 0.293 4.638 4.340 0.010 0.000 0.268 14 R C -3.086 173.237 176.300 0.038 0.000 1.785 14 R CA -1.569 54.554 56.100 0.038 0.000 1.461 14 R CB 1.261 31.583 30.300 0.037 0.000 1.308 14 R HN 0.474 nan 8.270 nan 0.000 0.586 15 P HA -0.051 nan 4.420 nan 0.000 0.258 15 P C 0.835 178.151 177.300 0.026 0.000 1.187 15 P CA 1.180 64.302 63.100 0.037 0.000 0.767 15 P CB 0.548 32.269 31.700 0.034 0.000 0.770 16 G N 3.540 112.356 108.800 0.027 0.000 2.166 16 G HA2 -0.338 3.628 3.960 0.010 0.000 0.260 16 G HA3 -0.338 3.628 3.960 0.010 0.000 0.260 16 G C 0.657 175.567 174.900 0.018 0.000 0.986 16 G CA -0.122 44.990 45.100 0.021 0.000 0.683 16 G HN 0.563 nan 8.290 nan 0.000 0.527 17 R N -0.198 120.314 120.500 0.021 0.000 2.748 17 R HA 0.495 4.840 4.340 0.010 0.000 0.395 17 R C 1.314 177.628 176.300 0.024 0.000 1.128 17 R CA 0.536 56.647 56.100 0.019 0.000 1.042 17 R CB 0.267 30.576 30.300 0.016 0.000 1.392 17 R HN 1.366 nan 8.270 nan 0.000 0.582 18 G N 0.760 109.576 108.800 0.025 0.000 2.584 18 G HA2 -0.232 3.733 3.960 0.010 0.000 0.229 18 G HA3 -0.232 3.733 3.960 0.010 0.000 0.229 18 G C -0.668 174.256 174.900 0.039 0.000 1.320 18 G CA -0.770 44.348 45.100 0.029 0.000 0.891 18 G HN 0.199 nan 8.290 nan 0.000 0.573 19 E N 1.303 121.530 120.200 0.045 0.000 2.345 19 E HA 0.481 4.836 4.350 0.010 0.000 0.259 19 E C -1.976 174.670 176.600 0.076 0.000 1.117 19 E CA -1.479 54.955 56.400 0.057 0.000 0.913 19 E CB 0.083 29.817 29.700 0.056 0.000 1.057 19 E HN 0.289 nan 8.360 nan 0.000 0.432 20 P HA 0.063 nan 4.420 nan 0.000 0.268 20 P C -0.327 177.068 177.300 0.158 0.000 1.205 20 P CA -0.041 63.133 63.100 0.124 0.000 0.771 20 P CB 0.422 32.211 31.700 0.149 0.000 0.858 21 R N 3.382 123.969 120.500 0.145 0.000 2.347 21 R HA 0.355 4.700 4.340 0.010 0.000 0.304 21 R C -1.318 175.137 176.300 0.258 0.000 1.072 21 R CA 0.080 56.275 56.100 0.158 0.000 0.980 21 R CB -0.587 29.766 30.300 0.088 0.000 0.986 21 R HN 0.386 nan 8.270 nan 0.000 0.448 22 F N 5.979 126.014 119.950 0.143 0.000 2.493 22 F HA 0.577 5.110 4.527 0.010 0.000 0.329 22 F C -1.301 174.629 175.800 0.215 0.000 1.126 22 F CA -0.985 57.148 58.000 0.221 0.000 0.937 22 F CB 1.007 40.185 39.000 0.296 0.000 1.146 22 F HN 0.440 nan 8.300 nan 0.000 0.442 23 I N 5.702 126.025 120.570 -0.410 0.000 2.466 23 I HA 0.674 4.850 4.170 0.010 0.000 0.289 23 I C -0.774 174.998 176.117 -0.575 0.000 1.026 23 I CA -0.678 60.409 61.300 -0.356 0.000 1.078 23 I CB 1.939 39.844 38.000 -0.158 0.000 1.249 23 I HN 0.784 nan 8.210 nan 0.000 0.429 24 A N 6.232 128.811 122.820 -0.403 0.000 2.365 24 A HA 0.935 5.261 4.320 0.010 0.000 0.318 24 A C -0.830 176.637 177.584 -0.195 0.000 1.091 24 A CA -0.580 51.248 52.037 -0.350 0.000 0.763 24 A CB 1.657 20.579 19.000 -0.129 0.000 1.248 24 A HN 0.628 nan 8.150 nan 0.000 0.442 25 V N -0.865 118.921 119.914 -0.213 0.000 3.007 25 V HA 0.995 5.121 4.120 0.010 0.000 0.311 25 V C -0.010 176.040 176.094 -0.072 0.000 1.120 25 V CA -0.133 62.097 62.300 -0.117 0.000 0.980 25 V CB 1.517 33.323 31.823 -0.028 0.000 1.033 25 V HN 1.564 nan 8.190 nan 0.000 0.429 26 G N 1.262 109.877 108.800 -0.308 0.000 2.495 26 G HA2 0.730 4.696 3.960 0.010 0.000 0.318 26 G HA3 0.730 4.696 3.960 0.010 0.000 0.318 26 G C -2.105 172.563 174.900 -0.386 0.000 1.257 26 G CA -0.671 44.078 45.100 -0.584 0.000 0.962 26 G HN 0.691 nan 8.290 nan 0.000 0.483 27 Y N 0.118 120.451 120.300 0.054 0.000 2.512 27 Y HA 0.514 5.070 4.550 0.010 0.000 0.348 27 Y C -0.149 176.017 175.900 0.443 0.000 0.990 27 Y CA -0.816 57.502 58.100 0.363 0.000 1.033 27 Y CB 2.898 41.545 38.460 0.312 0.000 1.259 27 Y HN 0.371 nan 8.280 nan 0.000 0.461 28 V N 4.397 124.655 119.914 0.574 0.000 2.347 28 V HA 0.284 4.410 4.120 0.010 0.000 0.280 28 V C -0.235 176.078 176.094 0.364 0.000 1.021 28 V CA -0.690 61.805 62.300 0.325 0.000 0.847 28 V CB 0.610 32.488 31.823 0.091 0.000 0.990 28 V HN 0.976 nan 8.190 nan 0.000 0.444 29 D N 3.430 124.007 120.400 0.295 0.000 3.771 29 D HA -0.235 4.410 4.640 0.010 0.000 0.145 29 D C 0.504 176.993 176.300 0.315 0.000 0.892 29 D CA 1.766 55.917 54.000 0.251 0.000 1.080 29 D CB -0.327 40.640 40.800 0.279 0.000 0.498 29 D HN 0.696 nan 8.370 nan 0.000 0.499 30 D N 0.817 121.437 120.400 0.365 0.000 2.427 30 D HA 0.136 4.782 4.640 0.010 0.000 0.224 30 D C -0.237 176.522 176.300 0.766 0.000 1.157 30 D CA 0.415 54.695 54.000 0.466 0.000 0.828 30 D CB 0.184 41.101 40.800 0.195 0.000 0.974 30 D HN 0.056 nan 8.370 nan 0.000 0.498 31 T N 1.017 115.989 114.554 0.696 0.000 2.809 31 T HA 0.164 4.519 4.350 0.010 0.000 0.296 31 T C 0.025 174.894 174.700 0.282 0.000 1.015 31 T CA -0.548 61.849 62.100 0.495 0.000 0.954 31 T CB 2.395 71.541 68.868 0.463 0.000 0.950 31 T HN -0.027 nan 8.240 nan 0.000 0.450 32 Q N 2.531 122.230 119.800 -0.168 0.000 2.327 32 Q HA 0.327 4.672 4.340 0.010 0.000 0.254 32 Q C -0.166 175.726 176.000 -0.180 0.000 0.952 32 Q CA -0.209 55.183 55.803 -0.686 0.000 0.884 32 Q CB 0.387 28.616 28.738 -0.849 0.000 1.224 32 Q HN 0.827 nan 8.270 nan 0.000 0.422 33 F N 2.074 121.815 119.950 -0.347 0.000 2.819 33 F HA 0.304 4.836 4.527 0.009 0.000 0.325 33 F C -0.555 175.103 175.800 -0.237 0.000 1.041 33 F CA -0.421 57.343 58.000 -0.394 0.000 1.184 33 F CB 0.359 39.024 39.000 -0.559 0.000 1.019 33 F HN 0.181 nan 8.300 nan 0.000 0.590 34 V N 0.712 120.208 119.914 -0.697 0.000 3.007 34 V HA 0.839 4.965 4.120 0.010 0.000 0.311 34 V C -0.837 175.113 176.094 -0.240 0.000 1.120 34 V CA -1.225 60.875 62.300 -0.333 0.000 0.980 34 V CB 1.879 33.550 31.823 -0.253 0.000 1.033 34 V HN 0.542 nan 8.190 nan 0.000 0.429 35 R N 2.140 122.590 120.500 -0.082 0.000 2.771 35 R HA 0.847 5.193 4.340 0.010 0.000 0.274 35 R C -1.983 174.379 176.300 0.103 0.000 0.987 35 R CA -0.635 55.438 56.100 -0.045 0.000 0.908 35 R CB 2.240 32.487 30.300 -0.088 0.000 1.213 35 R HN 0.806 nan 8.270 nan 0.000 0.468 36 F N 1.561 121.488 119.950 -0.038 0.000 2.547 36 F HA 0.445 4.978 4.527 0.009 0.000 0.316 36 F C -1.522 174.291 175.800 0.023 0.000 1.121 36 F CA -0.744 57.279 58.000 0.040 0.000 0.911 36 F CB 2.275 41.367 39.000 0.152 0.000 1.179 36 F HN 0.740 nan 8.300 nan 0.000 0.443 37 D N 2.678 122.672 120.400 -0.678 0.000 2.593 37 D HA 0.197 4.843 4.640 0.010 0.000 0.251 37 D C 0.574 176.476 176.300 -0.664 0.000 1.140 37 D CA -0.144 53.592 54.000 -0.439 0.000 0.855 37 D CB 2.038 42.685 40.800 -0.254 0.000 1.267 37 D HN 0.511 nan 8.370 nan 0.000 0.532 38 S N 2.539 118.112 115.700 -0.212 0.000 2.442 38 S HA -0.168 4.307 4.470 0.010 0.000 0.236 38 S C 0.967 175.540 174.600 -0.045 0.000 1.007 38 S CA 0.844 59.048 58.200 0.007 0.000 0.965 38 S CB 0.021 63.420 63.200 0.332 0.000 0.773 38 S HN 0.424 nan 8.310 nan 0.000 0.504 39 D N 1.904 122.261 120.400 -0.072 0.000 2.348 39 D HA 0.419 5.065 4.640 0.010 0.000 0.211 39 D C 0.860 177.109 176.300 -0.086 0.000 0.998 39 D CA 0.587 54.556 54.000 -0.052 0.000 0.873 39 D CB 0.040 40.821 40.800 -0.032 0.000 0.925 39 D HN 0.606 nan 8.370 nan 0.000 0.524 40 A N 0.257 122.984 122.820 -0.155 0.000 2.313 40 A HA 0.562 4.888 4.320 0.010 0.000 0.261 40 A C 1.524 179.048 177.584 -0.100 0.000 1.090 40 A CA 0.261 52.216 52.037 -0.136 0.000 0.807 40 A CB 0.656 19.547 19.000 -0.182 0.000 1.055 40 A HN 0.108 nan 8.150 nan 0.000 0.492 41 A N 0.452 123.230 122.820 -0.071 0.000 1.969 41 A HA -0.031 4.295 4.320 0.010 0.000 0.218 41 A C 2.389 179.954 177.584 -0.032 0.000 1.169 41 A CA 2.245 54.257 52.037 -0.042 0.000 0.635 41 A CB -1.020 17.958 19.000 -0.036 0.000 0.810 41 A HN 1.631 nan 8.150 nan 0.000 0.445 42 S N -1.783 113.889 115.700 -0.047 0.000 2.383 42 S HA -0.157 4.319 4.470 0.010 0.000 0.227 42 S C 0.931 175.547 174.600 0.027 0.000 1.026 42 S CA 1.169 59.357 58.200 -0.021 0.000 0.981 42 S CB -0.293 62.884 63.200 -0.038 0.000 0.818 42 S HN 0.530 nan 8.310 nan 0.000 0.472 43 Q N 0.356 120.170 119.800 0.023 0.000 2.481 43 Q HA -0.121 4.224 4.340 0.010 0.000 0.272 43 Q C -0.805 175.420 176.000 0.375 0.000 1.157 43 Q CA 0.908 56.822 55.803 0.184 0.000 0.935 43 Q CB -1.261 27.581 28.738 0.173 0.000 1.338 43 Q HN 0.634 nan 8.270 nan 0.000 0.494 44 R N -0.170 120.508 120.500 0.296 0.000 2.750 44 R HA 0.503 4.849 4.340 0.010 0.000 0.281 44 R C 0.204 176.759 176.300 0.425 0.000 0.972 44 R CA -1.320 54.962 56.100 0.304 0.000 0.912 44 R CB 0.925 31.301 30.300 0.127 0.000 1.187 44 R HN 0.156 nan 8.270 nan 0.000 0.464 45 M N 1.885 121.731 119.600 0.410 0.000 2.269 45 M HA 0.052 4.537 4.480 0.010 0.000 0.350 45 M C -0.425 176.055 176.300 0.300 0.000 1.429 45 M CA 1.170 56.712 55.300 0.402 0.000 1.063 45 M CB 0.205 33.008 32.600 0.337 0.000 1.841 45 M HN 0.361 nan 8.290 nan 0.000 0.455 46 E N 6.677 126.981 120.200 0.173 0.000 2.227 46 E HA 0.512 4.868 4.350 0.010 0.000 0.268 46 E C -2.500 174.070 176.600 -0.051 0.000 0.907 46 E CA -2.135 54.218 56.400 -0.079 0.000 0.786 46 E CB 1.355 30.996 29.700 -0.099 0.000 1.191 46 E HN 0.472 nan 8.360 nan 0.000 0.411 47 P HA 0.128 nan 4.420 nan 0.000 0.276 47 P C -0.319 176.907 177.300 -0.124 0.000 1.230 47 P CA -0.249 62.807 63.100 -0.074 0.000 0.776 47 P CB 0.911 32.485 31.700 -0.209 0.000 0.888 48 R N 1.009 121.426 120.500 -0.138 0.000 2.572 48 R HA 0.502 4.847 4.340 0.010 0.000 0.370 48 R C 0.005 176.173 176.300 -0.220 0.000 1.005 48 R CA -0.296 55.698 56.100 -0.176 0.000 1.146 48 R CB 0.814 31.003 30.300 -0.186 0.000 1.390 48 R HN 0.539 nan 8.270 nan 0.000 0.553 49 A N 0.969 123.586 122.820 -0.338 0.000 2.449 49 A HA 0.627 4.953 4.320 0.010 0.000 0.302 49 A C -2.225 175.040 177.584 -0.532 0.000 1.048 49 A CA -1.246 50.482 52.037 -0.515 0.000 0.708 49 A CB 1.959 20.334 19.000 -1.041 0.000 1.274 49 A HN -0.196 nan 8.150 nan 0.000 0.410 50 P HA -0.101 nan 4.420 nan 0.000 0.218 50 P C 1.269 178.513 177.300 -0.093 0.000 1.149 50 P CA 1.305 64.319 63.100 -0.143 0.000 0.817 50 P CB -0.077 31.619 31.700 -0.006 0.000 0.785 51 W N -1.377 119.941 121.300 0.029 0.000 2.937 51 W HA 0.159 4.825 4.660 0.009 0.000 0.245 51 W C 1.070 177.613 176.519 0.040 0.000 1.306 51 W CA -0.205 57.155 57.345 0.026 0.000 1.470 51 W CB -1.203 28.257 29.460 -0.000 0.000 1.132 51 W HN -0.115 nan 8.180 nan 0.000 0.675 52 I N 1.869 122.246 120.570 -0.322 0.000 3.226 52 I HA -0.065 4.110 4.170 0.010 0.000 0.277 52 I C 2.137 178.357 176.117 0.173 0.000 1.243 52 I CA 1.074 62.304 61.300 -0.117 0.000 1.459 52 I CB -0.290 37.568 38.000 -0.235 0.000 1.093 52 I HN -0.120 nan 8.210 nan 0.000 0.453 53 E N 0.190 120.462 120.200 0.121 0.000 2.204 53 E HA -0.268 4.088 4.350 0.010 0.000 0.195 53 E C 1.882 178.620 176.600 0.229 0.000 0.990 53 E CA 1.147 57.653 56.400 0.177 0.000 0.821 53 E CB -0.160 29.558 29.700 0.030 0.000 0.750 53 E HN 0.695 nan 8.360 nan 0.000 0.477 54 Q N 0.996 120.902 119.800 0.178 0.000 2.364 54 Q HA -0.050 4.296 4.340 0.010 0.000 0.207 54 Q C 0.181 176.284 176.000 0.172 0.000 0.970 54 Q CA 0.569 56.467 55.803 0.158 0.000 0.888 54 Q CB -0.027 28.788 28.738 0.127 0.000 0.951 54 Q HN 0.046 nan 8.270 nan 0.000 0.469 55 E N 1.877 122.174 120.200 0.162 0.000 2.414 55 E HA 0.143 4.498 4.350 0.010 0.000 0.263 55 E C 0.265 177.014 176.600 0.248 0.000 1.000 55 E CA 0.607 57.017 56.400 0.017 0.000 0.914 55 E CB 0.733 30.069 29.700 -0.607 0.000 0.948 55 E HN 0.369 nan 8.360 nan 0.000 0.444 56 G N 2.718 111.634 108.800 0.194 0.000 2.563 56 G HA2 0.195 4.161 3.960 0.010 0.000 0.283 56 G HA3 0.195 4.161 3.960 0.010 0.000 0.283 56 G C -1.528 173.583 174.900 0.352 0.000 1.309 56 G CA -0.829 44.426 45.100 0.259 0.000 1.022 56 G HN 0.313 nan 8.290 nan 0.000 0.501 57 P HA -0.030 nan 4.420 nan 0.000 0.221 57 P C 1.079 178.531 177.300 0.252 0.000 1.150 57 P CA 1.005 64.293 63.100 0.314 0.000 0.800 57 P CB 0.338 32.159 31.700 0.202 0.000 0.787 58 E N -0.890 119.425 120.200 0.191 0.000 2.077 58 E HA -0.205 4.151 4.350 0.010 0.000 0.193 58 E C 2.082 178.747 176.600 0.108 0.000 0.989 58 E CA 1.109 57.592 56.400 0.138 0.000 0.800 58 E CB -1.108 28.672 29.700 0.133 0.000 0.746 58 E HN 0.297 nan 8.360 nan 0.000 0.452 59 Y N -0.552 119.726 120.300 -0.036 0.000 2.089 59 Y HA -0.264 4.292 4.550 0.009 0.000 0.282 59 Y C 1.739 177.460 175.900 -0.299 0.000 1.139 59 Y CA 1.817 59.783 58.100 -0.223 0.000 1.123 59 Y CB -0.460 37.764 38.460 -0.393 0.000 0.980 59 Y HN 0.081 nan 8.280 nan 0.000 0.493 60 W N 0.904 122.353 121.300 0.248 0.000 2.338 60 W HA -0.215 4.451 4.660 0.009 0.000 0.304 60 W C 2.208 178.725 176.519 -0.002 0.000 1.212 60 W CA 1.202 58.615 57.345 0.113 0.000 1.264 60 W CB -0.526 29.030 29.460 0.160 0.000 1.142 60 W HN 0.099 nan 8.180 nan 0.000 0.512 61 D N -0.508 120.012 120.400 0.200 0.000 2.097 61 D HA -0.139 4.507 4.640 0.010 0.000 0.195 61 D C 2.409 178.704 176.300 -0.008 0.000 0.989 61 D CA 1.911 55.968 54.000 0.095 0.000 0.827 61 D CB -1.197 39.657 40.800 0.089 0.000 0.966 61 D HN 0.217 nan 8.370 nan 0.000 0.456 62 G N 0.879 109.632 108.800 -0.079 0.000 2.418 62 G HA2 -0.231 3.735 3.960 0.010 0.000 0.217 62 G HA3 -0.231 3.735 3.960 0.010 0.000 0.217 62 G C 1.509 176.269 174.900 -0.233 0.000 1.158 62 G CA 0.525 45.534 45.100 -0.152 0.000 0.771 62 G HN 0.156 nan 8.290 nan 0.000 0.545 63 E N 0.395 120.389 120.200 -0.344 0.000 2.152 63 E HA -0.044 4.311 4.350 0.010 0.000 0.192 63 E C 2.720 179.206 176.600 -0.191 0.000 0.983 63 E CA 0.981 57.166 56.400 -0.358 0.000 0.818 63 E CB -0.621 28.757 29.700 -0.537 0.000 0.758 63 E HN 0.315 nan 8.360 nan 0.000 0.467 64 T N 1.145 115.650 114.554 -0.082 0.000 2.737 64 T HA -0.081 4.275 4.350 0.010 0.000 0.265 64 T C 1.984 176.593 174.700 -0.152 0.000 1.038 64 T CA 0.963 63.026 62.100 -0.062 0.000 1.144 64 T CB -0.030 68.876 68.868 0.064 0.000 0.866 64 T HN 0.109 nan 8.240 nan 0.000 0.434 65 R N 0.875 121.308 120.500 -0.113 0.000 2.073 65 R HA -0.023 4.323 4.340 0.010 0.000 0.234 65 R C 2.586 178.798 176.300 -0.147 0.000 1.134 65 R CA 1.351 57.381 56.100 -0.116 0.000 0.952 65 R CB -0.106 30.146 30.300 -0.081 0.000 0.850 65 R HN 0.338 nan 8.270 nan 0.000 0.433 66 K N -0.020 120.288 120.400 -0.153 0.000 2.057 66 K HA -0.086 4.240 4.320 0.010 0.000 0.206 66 K C 2.062 178.604 176.600 -0.096 0.000 1.050 66 K CA 1.010 57.231 56.287 -0.109 0.000 0.935 66 K CB -0.249 32.175 32.500 -0.127 0.000 0.715 66 K HN 0.012 nan 8.250 nan 0.000 0.439 67 V N 2.004 121.767 119.914 -0.250 0.000 2.343 67 V HA -0.280 3.845 4.120 0.010 0.000 0.247 67 V C 1.810 177.657 176.094 -0.411 0.000 1.051 67 V CA 1.816 63.935 62.300 -0.302 0.000 1.036 67 V CB -0.194 31.453 31.823 -0.295 0.000 0.654 67 V HN 0.277 nan 8.190 nan 0.000 0.451 68 K N -0.142 119.963 120.400 -0.492 0.000 2.097 68 K HA -0.100 4.226 4.320 0.010 0.000 0.206 68 K C 2.190 178.593 176.600 -0.328 0.000 1.049 68 K CA 1.408 57.424 56.287 -0.451 0.000 0.933 68 K CB -0.370 31.951 32.500 -0.298 0.000 0.717 68 K HN 0.561 nan 8.250 nan 0.000 0.442 69 A N 0.834 123.518 122.820 -0.228 0.000 1.929 69 A HA -0.151 4.175 4.320 0.010 0.000 0.216 69 A C 1.629 179.054 177.584 -0.265 0.000 1.176 69 A CA 1.314 53.230 52.037 -0.201 0.000 0.628 69 A CB -0.619 18.287 19.000 -0.157 0.000 0.816 69 A HN 0.246 nan 8.150 nan 0.000 0.444 70 H N 0.740 119.569 119.070 -0.402 0.000 2.352 70 H HA -0.126 4.436 4.556 0.009 0.000 0.299 70 H C 2.719 177.640 175.328 -0.678 0.000 1.097 70 H CA 2.071 57.807 56.048 -0.519 0.000 1.311 70 H CB -0.259 29.199 29.762 -0.506 0.000 1.377 70 H HN 0.656 nan 8.280 nan 0.000 0.504 71 S N 0.094 115.280 115.700 -0.857 0.000 2.382 71 S HA -0.190 4.286 4.470 0.010 0.000 0.228 71 S C 1.921 176.265 174.600 -0.426 0.000 1.027 71 S CA 1.044 58.543 58.200 -1.167 0.000 0.991 71 S CB -0.026 62.372 63.200 -1.337 0.000 0.823 71 S HN 0.315 nan 8.310 nan 0.000 0.469 72 Q N 0.857 120.470 119.800 -0.312 0.000 2.123 72 Q HA 0.040 4.386 4.340 0.010 0.000 0.199 72 Q C 2.399 178.332 176.000 -0.112 0.000 0.966 72 Q CA 1.575 57.280 55.803 -0.163 0.000 0.845 72 Q CB -1.414 27.241 28.738 -0.139 0.000 0.907 72 Q HN 0.614 nan 8.270 nan 0.000 0.439 73 T N 0.642 115.101 114.554 -0.158 0.000 2.720 73 T HA -0.150 4.205 4.350 0.010 0.000 0.268 73 T C 1.474 176.202 174.700 0.047 0.000 1.037 73 T CA 1.322 63.359 62.100 -0.105 0.000 1.144 73 T CB -0.128 68.610 68.868 -0.217 0.000 0.864 73 T HN 0.305 nan 8.240 nan 0.000 0.444 74 H N 0.969 120.042 119.070 0.006 0.000 2.421 74 H HA 0.108 4.670 4.556 0.010 0.000 0.298 74 H C 2.509 177.875 175.328 0.064 0.000 1.087 74 H CA 0.994 57.102 56.048 0.100 0.000 1.330 74 H CB -0.164 29.725 29.762 0.212 0.000 1.388 74 H HN 0.292 nan 8.280 nan 0.000 0.526 75 R N -0.161 120.421 120.500 0.136 0.000 2.081 75 R HA -0.091 4.255 4.340 0.010 0.000 0.235 75 R C 2.362 178.684 176.300 0.038 0.000 1.131 75 R CA 1.297 57.444 56.100 0.077 0.000 0.960 75 R CB -0.230 30.090 30.300 0.033 0.000 0.856 75 R HN 0.106 nan 8.270 nan 0.000 0.436 76 V N 1.434 121.359 119.914 0.018 0.000 2.295 76 V HA -0.243 3.883 4.120 0.010 0.000 0.246 76 V C 1.594 177.662 176.094 -0.043 0.000 1.049 76 V CA 1.904 64.193 62.300 -0.018 0.000 1.024 76 V CB -0.468 31.340 31.823 -0.026 0.000 0.648 76 V HN 0.271 nan 8.190 nan 0.000 0.447 77 D N 0.259 120.661 120.400 0.003 0.000 2.133 77 D HA -0.179 4.467 4.640 0.010 0.000 0.195 77 D C 2.129 178.343 176.300 -0.143 0.000 0.997 77 D CA 1.349 55.316 54.000 -0.055 0.000 0.840 77 D CB -0.337 40.516 40.800 0.088 0.000 0.947 77 D HN 0.344 nan 8.370 nan 0.000 0.452 78 L N 0.569 121.765 121.223 -0.045 0.000 2.012 78 L HA -0.111 4.235 4.340 0.010 0.000 0.210 78 L C 2.643 179.460 176.870 -0.088 0.000 1.073 78 L CA 1.570 56.391 54.840 -0.032 0.000 0.748 78 L CB -0.776 41.327 42.059 0.073 0.000 0.891 78 L HN 0.094 nan 8.230 nan 0.000 0.431 79 G N -0.906 107.847 108.800 -0.079 0.000 2.446 79 G HA2 -0.272 3.693 3.960 0.010 0.000 0.217 79 G HA3 -0.272 3.693 3.960 0.010 0.000 0.217 79 G C 1.566 176.348 174.900 -0.196 0.000 1.168 79 G CA 1.459 46.499 45.100 -0.100 0.000 0.771 79 G HN 0.325 nan 8.290 nan 0.000 0.551 80 T N 1.314 115.696 114.554 -0.287 0.000 2.777 80 T HA -0.009 4.347 4.350 0.010 0.000 0.266 80 T C 2.460 176.711 174.700 -0.748 0.000 1.040 80 T CA 0.953 62.746 62.100 -0.511 0.000 1.141 80 T CB -0.212 68.332 68.868 -0.539 0.000 0.868 80 T HN 0.148 nan 8.240 nan 0.000 0.444 81 L N 0.874 121.721 121.223 -0.626 0.000 2.046 81 L HA -0.094 4.252 4.340 0.010 0.000 0.208 81 L C 2.829 179.546 176.870 -0.255 0.000 1.077 81 L CA 1.441 55.925 54.840 -0.595 0.000 0.747 81 L CB -0.528 40.863 42.059 -1.114 0.000 0.896 81 L HN 0.225 nan 8.230 nan 0.000 0.432 82 R N 0.424 120.803 120.500 -0.202 0.000 2.096 82 R HA -0.131 4.215 4.340 0.010 0.000 0.235 82 R C 2.161 178.443 176.300 -0.030 0.000 1.127 82 R CA 1.592 57.645 56.100 -0.077 0.000 0.968 82 R CB -0.594 29.665 30.300 -0.068 0.000 0.861 82 R HN 0.306 nan 8.270 nan 0.000 0.440 83 G N -0.209 108.528 108.800 -0.104 0.000 2.394 83 G HA2 -0.219 3.747 3.960 0.010 0.000 0.215 83 G HA3 -0.219 3.747 3.960 0.010 0.000 0.215 83 G C 0.834 175.750 174.900 0.026 0.000 1.165 83 G CA 0.370 45.438 45.100 -0.054 0.000 0.784 83 G HN 0.271 nan 8.290 nan 0.000 0.535 84 Y N 0.098 120.313 120.300 -0.142 0.000 2.165 84 Y HA -0.053 4.502 4.550 0.009 0.000 0.286 84 Y C 2.165 177.869 175.900 -0.326 0.000 1.155 84 Y CA 0.152 58.086 58.100 -0.278 0.000 1.164 84 Y CB -0.881 37.310 38.460 -0.449 0.000 0.978 84 Y HN 0.305 nan 8.280 nan 0.000 0.513 85 Y N 0.028 120.405 120.300 0.128 0.000 2.461 85 Y HA 0.104 4.660 4.550 0.010 0.000 0.277 85 Y C 1.055 176.994 175.900 0.065 0.000 1.182 85 Y CA -0.067 58.095 58.100 0.103 0.000 1.276 85 Y CB -0.665 37.881 38.460 0.143 0.000 1.087 85 Y HN 0.204 nan 8.280 nan 0.000 0.519 86 N N 1.700 120.484 118.700 0.139 0.000 2.714 86 N HA -0.252 4.494 4.740 0.010 0.000 0.252 86 N C -0.755 174.815 175.510 0.100 0.000 1.014 86 N CA 0.063 53.170 53.050 0.094 0.000 0.735 86 N CB -0.530 38.001 38.487 0.073 0.000 0.924 86 N HN 0.543 nan 8.380 nan 0.000 0.540 87 Q N 0.389 120.247 119.800 0.096 0.000 2.227 87 Q HA 0.351 4.697 4.340 0.010 0.000 0.245 87 Q C 0.534 176.577 176.000 0.073 0.000 0.926 87 Q CA -0.453 55.399 55.803 0.081 0.000 0.895 87 Q CB 1.336 30.081 28.738 0.013 0.000 1.230 87 Q HN 0.459 nan 8.270 nan 0.000 0.450 88 S N -0.074 115.684 115.700 0.097 0.000 2.655 88 S HA 0.082 4.558 4.470 0.010 0.000 0.265 88 S C 0.745 175.403 174.600 0.097 0.000 1.240 88 S CA -0.641 57.608 58.200 0.082 0.000 0.986 88 S CB 1.171 64.415 63.200 0.074 0.000 0.985 88 S HN 0.786 nan 8.310 nan 0.000 0.562 89 E N 0.171 120.414 120.200 0.071 0.000 2.347 89 E HA -0.028 4.328 4.350 0.010 0.000 0.196 89 E C 1.724 178.369 176.600 0.075 0.000 1.008 89 E CA 0.684 57.126 56.400 0.070 0.000 0.852 89 E CB -0.315 29.412 29.700 0.046 0.000 0.783 89 E HN 0.803 nan 8.360 nan 0.000 0.505 90 A N 0.532 123.394 122.820 0.070 0.000 2.235 90 A HA 0.184 4.510 4.320 0.010 0.000 0.208 90 A C 0.978 178.583 177.584 0.035 0.000 1.172 90 A CA 0.753 52.818 52.037 0.047 0.000 0.786 90 A CB 0.117 19.140 19.000 0.038 0.000 0.804 90 A HN 0.177 nan 8.150 nan 0.000 0.479 91 G N -1.025 107.811 108.800 0.059 0.000 2.542 91 G HA2 0.447 4.412 3.960 0.010 0.000 0.311 91 G HA3 0.447 4.412 3.960 0.010 0.000 0.311 91 G C -0.501 174.353 174.900 -0.076 0.000 1.298 91 G CA 0.035 45.117 45.100 -0.030 0.000 0.973 91 G HN 0.186 nan 8.290 nan 0.000 0.487 92 S N 0.630 116.220 115.700 -0.184 0.000 2.565 92 S HA 0.491 4.966 4.470 0.010 0.000 0.276 92 S C -0.236 174.101 174.600 -0.439 0.000 1.326 92 S CA -0.500 57.603 58.200 -0.162 0.000 1.045 92 S CB 0.194 63.332 63.200 -0.103 0.000 0.918 92 S HN 0.566 nan 8.310 nan 0.000 0.505 93 H N 1.599 120.664 119.070 -0.008 0.000 2.894 93 H HA 0.463 5.025 4.556 0.010 0.000 0.368 93 H C -0.802 174.518 175.328 -0.014 0.000 1.181 93 H CA -0.677 55.335 56.048 -0.060 0.000 1.146 93 H CB 1.944 31.709 29.762 0.005 0.000 1.839 93 H HN 0.542 nan 8.280 nan 0.000 0.557 94 T N 1.885 116.467 114.554 0.047 0.000 2.841 94 T HA 0.348 4.704 4.350 0.010 0.000 0.285 94 T C -0.254 174.526 174.700 0.134 0.000 0.991 94 T CA -0.616 61.516 62.100 0.055 0.000 0.966 94 T CB 1.455 70.314 68.868 -0.016 0.000 0.962 94 T HN 0.180 nan 8.240 nan 0.000 0.438 95 V N 3.765 123.755 119.914 0.127 0.000 2.513 95 V HA 0.549 4.675 4.120 0.010 0.000 0.299 95 V C -0.277 175.802 176.094 -0.025 0.000 1.035 95 V CA -0.788 61.564 62.300 0.086 0.000 0.889 95 V CB 1.804 33.603 31.823 -0.041 0.000 0.988 95 V HN 0.820 nan 8.190 nan 0.000 0.440 96 Q N 3.035 122.864 119.800 0.048 0.000 2.397 96 Q HA 0.696 5.041 4.340 0.010 0.000 0.275 96 Q C -0.856 175.171 176.000 0.044 0.000 1.090 96 Q CA -0.777 55.067 55.803 0.068 0.000 0.809 96 Q CB 3.302 32.104 28.738 0.107 0.000 1.362 96 Q HN 0.703 nan 8.270 nan 0.000 0.431 97 R N 2.427 122.985 120.500 0.097 0.000 2.651 97 R HA 0.625 4.971 4.340 0.010 0.000 0.278 97 R C -1.791 174.591 176.300 0.137 0.000 1.010 97 R CA -0.574 55.480 56.100 -0.076 0.000 0.896 97 R CB 1.758 31.883 30.300 -0.292 0.000 1.211 97 R HN 0.628 nan 8.270 nan 0.000 0.456 98 M N 4.910 124.523 119.600 0.022 0.000 2.386 98 M HA 0.381 4.866 4.480 0.010 0.000 0.293 98 M C -2.121 174.180 176.300 0.003 0.000 1.120 98 M CA -0.622 54.627 55.300 -0.086 0.000 0.909 98 M CB 1.972 34.505 32.600 -0.112 0.000 1.661 98 M HN 0.747 nan 8.290 nan 0.000 0.452 99 Y N 1.435 121.741 120.300 0.009 0.000 2.625 99 Y HA 0.936 5.491 4.550 0.010 0.000 0.338 99 Y C -0.402 175.635 175.900 0.229 0.000 1.123 99 Y CA -0.305 57.892 58.100 0.161 0.000 1.046 99 Y CB 1.076 39.687 38.460 0.251 0.000 1.299 99 Y HN 0.985 nan 8.280 nan 0.000 0.464 100 G N -0.599 108.573 108.800 0.621 0.000 2.368 100 G HA2 0.442 4.408 3.960 0.010 0.000 0.269 100 G HA3 0.442 4.408 3.960 0.010 0.000 0.269 100 G C -1.534 173.669 174.900 0.506 0.000 1.291 100 G CA -0.366 45.075 45.100 0.568 0.000 0.903 100 G HN 1.704 nan 8.290 nan 0.000 0.483 101 c N -1.055 117.779 118.600 0.390 0.000 3.090 101 c HA 0.883 5.458 4.570 0.010 0.000 0.305 101 c C -1.468 172.772 174.090 0.251 0.000 1.292 101 c CA -1.160 55.389 56.329 0.367 0.000 1.482 101 c CB 1.627 44.358 42.510 0.367 0.000 1.897 101 c HN 0.737 nan 8.230 nan 0.000 0.469 102 D N 1.128 121.631 120.400 0.171 0.000 2.248 102 D HA 0.671 5.317 4.640 0.010 0.000 0.246 102 D C -0.037 176.265 176.300 0.002 0.000 1.027 102 D CA -0.076 53.977 54.000 0.088 0.000 0.853 102 D CB 2.100 42.952 40.800 0.085 0.000 1.243 102 D HN 0.905 nan 8.370 nan 0.000 0.462 103 V N -1.182 118.760 119.914 0.047 0.000 2.960 103 V HA 0.976 5.101 4.120 0.010 0.000 0.315 103 V C 0.645 176.790 176.094 0.085 0.000 1.087 103 V CA -0.823 61.519 62.300 0.069 0.000 0.982 103 V CB 1.531 33.429 31.823 0.124 0.000 1.039 103 V HN 0.482 nan 8.190 nan 0.000 0.437 104 G N 0.681 109.546 108.800 0.109 0.000 2.510 104 G HA2 0.392 4.358 3.960 0.010 0.000 0.280 104 G HA3 0.392 4.358 3.960 0.010 0.000 0.280 104 G C 1.111 176.134 174.900 0.205 0.000 1.386 104 G CA 0.143 45.303 45.100 0.101 0.000 1.047 104 G HN 1.580 nan 8.290 nan 0.000 0.527 105 S N -0.616 115.171 115.700 0.145 0.000 2.419 105 S HA -0.171 4.305 4.470 0.010 0.000 0.233 105 S C 1.430 176.143 174.600 0.189 0.000 1.016 105 S CA 1.996 60.303 58.200 0.179 0.000 0.974 105 S CB -0.305 62.941 63.200 0.076 0.000 0.786 105 S HN 0.601 nan 8.310 nan 0.000 0.492 106 D N -1.404 119.076 120.400 0.133 0.000 2.328 106 D HA 0.004 4.650 4.640 0.010 0.000 0.221 106 D C -0.050 176.338 176.300 0.147 0.000 1.072 106 D CA -0.273 53.748 54.000 0.035 0.000 0.850 106 D CB -0.924 39.888 40.800 0.019 0.000 0.922 106 D HN 0.469 nan 8.370 nan 0.000 0.516 107 W N 0.764 122.098 121.300 0.057 0.000 3.207 107 W HA -0.257 4.409 4.660 0.009 0.000 0.291 107 W C -0.063 176.492 176.519 0.061 0.000 1.105 107 W CA -0.620 56.762 57.345 0.062 0.000 0.612 107 W CB -2.488 26.990 29.460 0.030 0.000 2.140 107 W HN 0.103 nan 8.180 nan 0.000 1.420 108 R N 0.344 120.995 120.500 0.252 0.000 2.539 108 R HA 0.291 4.637 4.340 0.010 0.000 0.275 108 R C 0.409 176.834 176.300 0.207 0.000 1.077 108 R CA -0.968 55.252 56.100 0.199 0.000 1.097 108 R CB 0.227 30.612 30.300 0.142 0.000 1.018 108 R HN -0.139 nan 8.270 nan 0.000 0.483 109 F N 2.369 122.359 119.950 0.066 0.000 2.612 109 F HA -0.150 4.383 4.527 0.010 0.000 0.389 109 F C 0.697 176.523 175.800 0.043 0.000 1.055 109 F CA 0.444 58.474 58.000 0.050 0.000 1.232 109 F CB 0.416 39.434 39.000 0.028 0.000 1.044 109 F HN 0.398 nan 8.300 nan 0.000 0.560 110 L N 5.113 125.923 121.223 -0.688 0.000 2.519 110 L HA 0.419 4.765 4.340 0.010 0.000 0.194 110 L C 0.201 176.501 176.870 -0.949 0.000 1.072 110 L CA 0.698 55.202 54.840 -0.560 0.000 0.845 110 L CB -0.043 41.859 42.059 -0.261 0.000 1.138 110 L HN 0.631 nan 8.230 nan 0.000 0.487 111 R N -1.538 118.280 120.500 -1.135 0.000 2.643 111 R HA 0.574 4.920 4.340 0.010 0.000 0.269 111 R C -1.187 174.845 176.300 -0.447 0.000 1.037 111 R CA -0.188 55.448 56.100 -0.774 0.000 0.894 111 R CB 1.799 31.819 30.300 -0.466 0.000 1.238 111 R HN 0.202 nan 8.270 nan 0.000 0.459 112 G N 1.271 110.008 108.800 -0.104 0.000 2.498 112 G HA2 0.710 4.676 3.960 0.010 0.000 0.312 112 G HA3 0.710 4.676 3.960 0.010 0.000 0.312 112 G C -1.777 173.092 174.900 -0.052 0.000 1.230 112 G CA -0.243 44.973 45.100 0.194 0.000 0.968 112 G HN 0.368 nan 8.290 nan 0.000 0.481 113 Y N -0.471 119.988 120.300 0.265 0.000 2.552 113 Y HA 0.564 5.119 4.550 0.009 0.000 0.337 113 Y C -0.509 175.619 175.900 0.381 0.000 1.094 113 Y CA -1.033 57.222 58.100 0.258 0.000 1.028 113 Y CB 2.671 41.249 38.460 0.197 0.000 1.321 113 Y HN 0.652 nan 8.280 nan 0.000 0.456 114 H N 2.625 121.972 119.070 0.461 0.000 3.278 114 H HA 0.364 4.926 4.556 0.010 0.000 0.326 114 H C -1.902 173.759 175.328 0.554 0.000 1.113 114 H CA -0.397 55.947 56.048 0.493 0.000 1.553 114 H CB 1.207 31.222 29.762 0.422 0.000 1.997 114 H HN 0.943 nan 8.280 nan 0.000 0.456 115 Q N 3.766 123.801 119.800 0.391 0.000 2.372 115 Q HA 0.397 4.742 4.340 0.010 0.000 0.273 115 Q C -1.423 174.823 176.000 0.409 0.000 1.078 115 Q CA -0.787 55.295 55.803 0.465 0.000 0.806 115 Q CB 3.144 32.081 28.738 0.332 0.000 1.332 115 Q HN 0.480 nan 8.270 nan 0.000 0.435 116 Y N -0.074 120.477 120.300 0.419 0.000 2.485 116 Y HA 0.791 5.347 4.550 0.009 0.000 0.345 116 Y C -0.361 175.753 175.900 0.357 0.000 0.998 116 Y CA -0.911 57.423 58.100 0.390 0.000 1.059 116 Y CB 2.248 40.987 38.460 0.464 0.000 1.234 116 Y HN 0.665 nan 8.280 nan 0.000 0.461 117 A N 2.024 125.107 122.820 0.438 0.000 2.401 117 A HA 0.689 5.015 4.320 0.010 0.000 0.310 117 A C -2.432 175.359 177.584 0.346 0.000 1.075 117 A CA -0.622 51.634 52.037 0.365 0.000 0.746 117 A CB 1.193 20.333 19.000 0.232 0.000 1.277 117 A HN 0.630 nan 8.150 nan 0.000 0.425 118 Y N 1.061 121.447 120.300 0.142 0.000 2.350 118 Y HA 0.426 4.982 4.550 0.010 0.000 0.338 118 Y C -0.193 175.713 175.900 0.010 0.000 0.961 118 Y CA -1.034 57.075 58.100 0.015 0.000 1.100 118 Y CB 1.241 39.641 38.460 -0.100 0.000 1.179 118 Y HN 0.892 nan 8.280 nan 0.000 0.454 119 D N 4.440 124.611 120.400 -0.383 0.000 2.751 119 D HA -0.193 4.453 4.640 0.010 0.000 0.233 119 D C 1.138 177.352 176.300 -0.143 0.000 1.149 119 D CA 1.993 55.784 54.000 -0.347 0.000 0.682 119 D CB -1.129 39.346 40.800 -0.541 0.000 1.068 119 D HN 1.276 nan 8.370 nan 0.000 0.429 120 G N -0.460 108.311 108.800 -0.048 0.000 2.176 120 G HA2 -0.351 3.615 3.960 0.010 0.000 0.253 120 G HA3 -0.351 3.615 3.960 0.010 0.000 0.253 120 G C 0.273 175.195 174.900 0.037 0.000 0.979 120 G CA 0.697 45.795 45.100 -0.002 0.000 0.641 120 G HN 0.639 nan 8.290 nan 0.000 0.530 121 K N 0.777 121.216 120.400 0.067 0.000 2.259 121 K HA 0.485 4.811 4.320 0.010 0.000 0.252 121 K C -0.659 176.050 176.600 0.181 0.000 0.936 121 K CA -0.911 55.437 56.287 0.102 0.000 0.810 121 K CB 0.931 33.481 32.500 0.082 0.000 1.143 121 K HN -0.033 nan 8.250 nan 0.000 0.427 122 D N 2.984 123.490 120.400 0.176 0.000 2.583 122 D HA -0.101 4.545 4.640 0.010 0.000 0.232 122 D C -0.064 176.407 176.300 0.285 0.000 1.128 122 D CA 0.726 54.861 54.000 0.225 0.000 0.859 122 D CB 0.386 41.289 40.800 0.172 0.000 1.169 122 D HN 0.501 nan 8.370 nan 0.000 0.481 123 Y N 2.882 123.311 120.300 0.216 0.000 2.488 123 Y HA 0.375 4.930 4.550 0.009 0.000 0.262 123 Y C 0.280 176.262 175.900 0.137 0.000 1.108 123 Y CA 0.071 58.289 58.100 0.196 0.000 1.299 123 Y CB 0.568 39.173 38.460 0.243 0.000 1.231 123 Y HN 0.423 nan 8.280 nan 0.000 0.507 124 I N 0.862 121.571 120.570 0.231 0.000 2.722 124 I HA 0.676 4.852 4.170 0.010 0.000 0.295 124 I C -1.768 174.637 176.117 0.480 0.000 1.161 124 I CA -1.056 60.333 61.300 0.148 0.000 1.032 124 I CB 2.004 39.873 38.000 -0.218 0.000 1.244 124 I HN 0.237 nan 8.210 nan 0.000 0.421 125 A N 6.419 129.547 122.820 0.513 0.000 2.449 125 A HA 0.636 4.962 4.320 0.010 0.000 0.302 125 A C -1.523 176.419 177.584 0.597 0.000 1.048 125 A CA -0.559 51.824 52.037 0.576 0.000 0.708 125 A CB 1.598 20.828 19.000 0.383 0.000 1.274 125 A HN 0.636 nan 8.150 nan 0.000 0.410 126 L N 1.932 123.441 121.223 0.476 0.000 2.455 126 L HA 0.241 4.587 4.340 0.010 0.000 0.272 126 L C 0.585 177.445 176.870 -0.018 0.000 1.174 126 L CA 0.675 55.452 54.840 -0.105 0.000 0.869 126 L CB 0.009 41.959 42.059 -0.182 0.000 1.130 126 L HN 0.724 nan 8.230 nan 0.000 0.474 127 K N 3.276 123.600 120.400 -0.127 0.000 2.118 127 K HA 0.046 4.371 4.320 0.010 0.000 0.240 127 K C 0.905 177.458 176.600 -0.078 0.000 1.035 127 K CA -0.316 55.938 56.287 -0.054 0.000 0.899 127 K CB 0.503 32.971 32.500 -0.053 0.000 1.085 127 K HN 0.683 nan 8.250 nan 0.000 0.498 128 E N 1.207 121.371 120.200 -0.060 0.000 2.160 128 E HA -0.235 4.121 4.350 0.010 0.000 0.195 128 E C 1.056 177.626 176.600 -0.050 0.000 0.991 128 E CA 1.779 58.133 56.400 -0.077 0.000 0.810 128 E CB 0.066 29.727 29.700 -0.065 0.000 0.742 128 E HN 0.572 nan 8.360 nan 0.000 0.466 129 D N 0.146 120.516 120.400 -0.050 0.000 2.348 129 D HA -0.182 4.464 4.640 0.010 0.000 0.216 129 D C 1.189 177.457 176.300 -0.054 0.000 0.970 129 D CA 0.485 54.462 54.000 -0.037 0.000 0.889 129 D CB -0.395 40.383 40.800 -0.036 0.000 0.912 129 D HN 0.392 nan 8.370 nan 0.000 0.524 130 L N -1.787 119.378 121.223 -0.097 0.000 4.232 130 L HA -0.285 4.061 4.340 0.010 0.000 0.415 130 L C 1.058 177.814 176.870 -0.191 0.000 1.168 130 L CA 0.642 55.400 54.840 -0.136 0.000 0.966 130 L CB -1.702 40.326 42.059 -0.051 0.000 2.052 130 L HN 0.176 nan 8.230 nan 0.000 0.887 131 R N -0.910 119.468 120.500 -0.204 0.000 2.521 131 R HA 0.239 4.585 4.340 0.010 0.000 0.289 131 R C 0.491 176.659 176.300 -0.220 0.000 0.936 131 R CA 0.765 56.770 56.100 -0.158 0.000 1.089 131 R CB 1.151 31.409 30.300 -0.071 0.000 1.348 131 R HN 0.479 nan 8.270 nan 0.000 0.536 132 S N -1.187 114.293 115.700 -0.366 0.000 2.638 132 S HA 0.573 5.049 4.470 0.010 0.000 0.274 132 S C -1.554 172.768 174.600 -0.462 0.000 1.157 132 S CA -0.969 57.053 58.200 -0.297 0.000 0.826 132 S CB 1.417 64.571 63.200 -0.076 0.000 1.139 132 S HN 0.193 nan 8.310 nan 0.000 0.474 133 W N 0.261 121.601 121.300 0.066 0.000 2.819 133 W HA 0.589 5.254 4.660 0.009 0.000 0.337 133 W C -0.582 175.958 176.519 0.036 0.000 1.077 133 W CA -0.525 56.865 57.345 0.075 0.000 1.226 133 W CB 2.307 31.806 29.460 0.066 0.000 1.419 133 W HN 0.584 nan 8.180 nan 0.000 0.502 134 T N 2.866 117.599 114.554 0.298 0.000 2.743 134 T HA 0.632 4.988 4.350 0.010 0.000 0.292 134 T C -0.299 174.475 174.700 0.123 0.000 0.972 134 T CA -0.316 61.884 62.100 0.167 0.000 0.967 134 T CB 0.560 69.515 68.868 0.146 0.000 0.926 134 T HN 0.459 nan 8.240 nan 0.000 0.459 135 A N 2.189 125.016 122.820 0.012 0.000 2.318 135 A HA 0.759 5.085 4.320 0.010 0.000 0.317 135 A C 0.984 178.500 177.584 -0.114 0.000 1.159 135 A CA -0.753 51.203 52.037 -0.134 0.000 0.799 135 A CB 0.923 19.765 19.000 -0.264 0.000 1.194 135 A HN 0.894 nan 8.150 nan 0.000 0.479 136 A N 1.990 124.735 122.820 -0.125 0.000 2.238 136 A HA 0.450 4.776 4.320 0.010 0.000 0.210 136 A C 0.413 177.980 177.584 -0.028 0.000 1.179 136 A CA 1.246 53.261 52.037 -0.036 0.000 0.827 136 A CB -0.271 18.746 19.000 0.028 0.000 0.856 136 A HN 0.943 nan 8.150 nan 0.000 0.488 137 D N -4.160 116.189 120.400 -0.085 0.000 2.692 137 D HA 0.252 4.898 4.640 0.010 0.000 0.303 137 D C 0.491 176.710 176.300 -0.134 0.000 1.278 137 D CA -0.656 53.319 54.000 -0.042 0.000 0.852 137 D CB -0.156 40.695 40.800 0.085 0.000 1.375 137 D HN -0.195 nan 8.370 nan 0.000 0.453 138 M N 0.077 119.608 119.600 -0.115 0.000 2.175 138 M HA 0.076 4.562 4.480 0.010 0.000 0.264 138 M C 2.054 178.161 176.300 -0.320 0.000 1.063 138 M CA 1.818 57.007 55.300 -0.184 0.000 1.119 138 M CB -1.472 31.049 32.600 -0.132 0.000 1.377 138 M HN 0.690 nan 8.290 nan 0.000 0.415 139 A N 0.499 123.104 122.820 -0.359 0.000 1.908 139 A HA -0.017 4.309 4.320 0.010 0.000 0.218 139 A C 2.389 179.635 177.584 -0.562 0.000 1.181 139 A CA 2.138 53.840 52.037 -0.558 0.000 0.627 139 A CB -0.876 17.699 19.000 -0.707 0.000 0.818 139 A HN 0.485 nan 8.150 nan 0.000 0.445 140 A N -1.433 121.043 122.820 -0.573 0.000 2.119 140 A HA -0.086 4.240 4.320 0.010 0.000 0.217 140 A C 2.016 179.170 177.584 -0.717 0.000 1.153 140 A CA 1.247 52.718 52.037 -0.942 0.000 0.692 140 A CB -0.338 17.911 19.000 -1.252 0.000 0.799 140 A HN 0.520 nan 8.150 nan 0.000 0.458 141 Q N -0.446 119.003 119.800 -0.585 0.000 2.167 141 Q HA -0.116 4.230 4.340 0.010 0.000 0.202 141 Q C 2.028 177.403 176.000 -1.043 0.000 0.970 141 Q CA 1.919 57.321 55.803 -0.669 0.000 0.855 141 Q CB -0.722 27.742 28.738 -0.457 0.000 0.911 141 Q HN 0.658 nan 8.270 nan 0.000 0.438 142 T N 0.683 114.761 114.554 -0.793 0.000 2.708 142 T HA -0.101 4.254 4.350 0.010 0.000 0.266 142 T C 1.910 176.262 174.700 -0.580 0.000 1.037 142 T CA 1.751 63.463 62.100 -0.645 0.000 1.146 142 T CB -0.285 68.127 68.868 -0.759 0.000 0.865 142 T HN 0.313 nan 8.240 nan 0.000 0.435 143 T N 1.631 115.802 114.554 -0.639 0.000 2.720 143 T HA -0.105 4.251 4.350 0.010 0.000 0.268 143 T C 1.960 176.081 174.700 -0.966 0.000 1.037 143 T CA 1.327 62.967 62.100 -0.767 0.000 1.144 143 T CB -0.182 68.218 68.868 -0.780 0.000 0.864 143 T HN 0.419 nan 8.240 nan 0.000 0.444 144 K N 0.180 120.076 120.400 -0.840 0.000 2.057 144 K HA -0.163 4.163 4.320 0.010 0.000 0.207 144 K C 2.038 178.422 176.600 -0.360 0.000 1.049 144 K CA 1.501 57.392 56.287 -0.659 0.000 0.931 144 K CB -0.195 32.027 32.500 -0.463 0.000 0.714 144 K HN 0.592 nan 8.250 nan 0.000 0.440 145 H N 0.050 118.965 119.070 -0.257 0.000 2.319 145 H HA -0.088 4.474 4.556 0.010 0.000 0.299 145 H C 2.033 177.291 175.328 -0.118 0.000 1.092 145 H CA 1.674 57.629 56.048 -0.154 0.000 1.302 145 H CB 0.132 29.805 29.762 -0.148 0.000 1.373 145 H HN 0.179 nan 8.280 nan 0.000 0.497 146 K N 0.051 120.431 120.400 -0.033 0.000 2.057 146 K HA -0.156 4.170 4.320 0.010 0.000 0.206 146 K C 1.765 178.446 176.600 0.136 0.000 1.050 146 K CA 1.223 57.527 56.287 0.028 0.000 0.935 146 K CB -0.020 32.488 32.500 0.013 0.000 0.715 146 K HN 0.336 nan 8.250 nan 0.000 0.439 147 W N 1.807 122.967 121.300 -0.232 0.000 2.467 147 W HA -0.026 4.640 4.660 0.009 0.000 0.275 147 W C 1.690 178.126 176.519 -0.138 0.000 1.239 147 W CA 0.403 57.587 57.345 -0.268 0.000 1.266 147 W CB -0.652 28.446 29.460 -0.604 0.000 1.112 147 W HN 0.211 nan 8.180 nan 0.000 0.576 148 E N 0.106 120.359 120.200 0.089 0.000 2.072 148 E HA -0.102 4.253 4.350 0.010 0.000 0.191 148 E C 2.369 178.867 176.600 -0.170 0.000 0.985 148 E CA 1.401 57.827 56.400 0.044 0.000 0.801 148 E CB -0.419 29.326 29.700 0.075 0.000 0.750 148 E HN 0.089 nan 8.360 nan 0.000 0.452 149 A N 1.091 123.859 122.820 -0.086 0.000 2.019 149 A HA -0.055 4.271 4.320 0.010 0.000 0.219 149 A C 2.173 179.703 177.584 -0.090 0.000 1.164 149 A CA 1.573 53.552 52.037 -0.097 0.000 0.644 149 A CB -0.295 18.701 19.000 -0.008 0.000 0.805 149 A HN 0.261 nan 8.150 nan 0.000 0.449 150 A N -2.181 120.619 122.820 -0.033 0.000 2.308 150 A HA 0.285 4.611 4.320 0.010 0.000 0.217 150 A C 0.582 178.235 177.584 0.116 0.000 1.216 150 A CA 0.290 52.363 52.037 0.061 0.000 0.864 150 A CB -0.523 18.504 19.000 0.045 0.000 0.902 150 A HN 0.595 nan 8.150 nan 0.000 0.499 151 H N -1.454 117.660 119.070 0.075 0.000 2.741 151 H HA -0.150 4.412 4.556 0.010 0.000 0.305 151 H C 1.270 176.632 175.328 0.056 0.000 1.169 151 H CA 0.564 56.658 56.048 0.076 0.000 1.144 151 H CB -2.017 27.770 29.762 0.041 0.000 1.397 151 H HN 0.304 nan 8.280 nan 0.000 0.409 152 V N 0.205 120.181 119.914 0.103 0.000 2.332 152 V HA -0.326 3.799 4.120 0.010 0.000 0.248 152 V C 2.713 178.874 176.094 0.111 0.000 1.055 152 V CA 2.233 64.539 62.300 0.010 0.000 1.038 152 V CB -0.713 30.996 31.823 -0.189 0.000 0.651 152 V HN 0.731 nan 8.190 nan 0.000 0.450 153 A N -0.206 122.786 122.820 0.287 0.000 1.948 153 A HA -0.298 4.028 4.320 0.010 0.000 0.220 153 A C 2.105 179.693 177.584 0.006 0.000 1.177 153 A CA 2.251 54.343 52.037 0.092 0.000 0.636 153 A CB -0.500 18.483 19.000 -0.028 0.000 0.815 153 A HN 0.609 nan 8.150 nan 0.000 0.449 154 E N -0.415 119.816 120.200 0.053 0.000 2.106 154 E HA -0.161 4.195 4.350 0.010 0.000 0.192 154 E C 2.229 178.829 176.600 0.001 0.000 0.984 154 E CA 1.495 57.911 56.400 0.027 0.000 0.806 154 E CB -0.184 29.550 29.700 0.057 0.000 0.750 154 E HN 0.784 nan 8.360 nan 0.000 0.458 155 Q N -0.423 119.373 119.800 -0.007 0.000 2.137 155 Q HA -0.049 4.297 4.340 0.010 0.000 0.198 155 Q C 1.728 177.708 176.000 -0.033 0.000 0.960 155 Q CA 0.519 56.304 55.803 -0.029 0.000 0.847 155 Q CB 0.089 28.791 28.738 -0.061 0.000 0.915 155 Q HN 0.147 nan 8.270 nan 0.000 0.448 156 L N 0.695 121.879 121.223 -0.064 0.000 2.027 156 L HA -0.140 4.206 4.340 0.010 0.000 0.206 156 L C 2.331 179.219 176.870 0.029 0.000 1.074 156 L CA 1.719 56.524 54.840 -0.057 0.000 0.745 156 L CB -0.793 41.176 42.059 -0.151 0.000 0.898 156 L HN 0.157 nan 8.230 nan 0.000 0.433 157 R N -0.459 120.032 120.500 -0.015 0.000 2.091 157 R HA -0.202 4.144 4.340 0.010 0.000 0.238 157 R C 2.172 178.447 176.300 -0.042 0.000 1.136 157 R CA 1.596 57.677 56.100 -0.032 0.000 0.959 157 R CB -0.216 30.049 30.300 -0.059 0.000 0.856 157 R HN 0.342 nan 8.270 nan 0.000 0.437 158 A N 0.097 122.907 122.820 -0.017 0.000 1.908 158 A HA -0.238 4.088 4.320 0.010 0.000 0.218 158 A C 2.027 179.627 177.584 0.026 0.000 1.181 158 A CA 1.496 53.525 52.037 -0.013 0.000 0.627 158 A CB -0.921 18.082 19.000 0.005 0.000 0.818 158 A HN 0.656 nan 8.150 nan 0.000 0.445 159 Y N 0.503 120.784 120.300 -0.032 0.000 2.114 159 Y HA -0.163 4.392 4.550 0.009 0.000 0.284 159 Y C 1.945 177.876 175.900 0.052 0.000 1.143 159 Y CA 2.017 60.123 58.100 0.010 0.000 1.135 159 Y CB -0.368 38.082 38.460 -0.016 0.000 0.980 159 Y HN 0.203 nan 8.280 nan 0.000 0.499 160 L N 0.028 121.248 121.223 -0.005 0.000 2.093 160 L HA -0.175 4.171 4.340 0.010 0.000 0.208 160 L C 2.189 178.979 176.870 -0.133 0.000 1.085 160 L CA 1.776 56.614 54.840 -0.005 0.000 0.755 160 L CB -0.474 41.709 42.059 0.207 0.000 0.904 160 L HN 0.281 nan 8.230 nan 0.000 0.435 161 E N -0.550 119.455 120.200 -0.324 0.000 2.299 161 E HA -0.006 4.350 4.350 0.010 0.000 0.193 161 E C 1.714 178.124 176.600 -0.316 0.000 0.998 161 E CA 0.569 56.593 56.400 -0.628 0.000 0.851 161 E CB 0.167 29.462 29.700 -0.675 0.000 0.795 161 E HN 0.534 nan 8.360 nan 0.000 0.492 162 G N 0.540 109.223 108.800 -0.195 0.000 2.508 162 G HA2 -0.079 3.886 3.960 0.010 0.000 0.217 162 G HA3 -0.079 3.886 3.960 0.010 0.000 0.217 162 G C 1.346 176.205 174.900 -0.068 0.000 2.004 162 G CA 0.424 45.461 45.100 -0.105 0.000 0.750 162 G HN 0.026 nan 8.290 nan 0.000 0.730 163 T N 0.620 115.154 114.554 -0.034 0.000 2.649 163 T HA -0.319 4.037 4.350 0.010 0.000 0.268 163 T C 2.286 177.004 174.700 0.030 0.000 1.036 163 T CA 1.786 63.935 62.100 0.082 0.000 1.157 163 T CB -0.847 68.101 68.868 0.133 0.000 0.861 163 T HN 0.388 nan 8.240 nan 0.000 0.445 164 c N 1.062 119.431 118.600 -0.385 0.000 2.432 164 c HA -0.049 4.527 4.570 0.010 0.000 0.277 164 c C 2.803 176.914 174.090 0.034 0.000 1.249 164 c CA 0.730 56.910 56.329 -0.249 0.000 1.725 164 c CB -1.263 41.023 42.510 -0.374 0.000 2.028 164 c HN 0.438 nan 8.230 nan 0.000 0.477 165 V N 0.602 120.526 119.914 0.017 0.000 2.453 165 V HA -0.150 3.975 4.120 0.010 0.000 0.247 165 V C 2.358 178.448 176.094 -0.007 0.000 1.048 165 V CA 2.242 64.576 62.300 0.056 0.000 1.049 165 V CB -0.762 31.123 31.823 0.103 0.000 0.672 165 V HN 0.600 nan 8.190 nan 0.000 0.457 166 E N -0.967 119.217 120.200 -0.026 0.000 2.072 166 E HA -0.219 4.136 4.350 0.010 0.000 0.191 166 E C 2.040 178.445 176.600 -0.324 0.000 0.985 166 E CA 1.671 57.981 56.400 -0.150 0.000 0.801 166 E CB -0.196 29.409 29.700 -0.158 0.000 0.750 166 E HN 0.705 nan 8.360 nan 0.000 0.452 167 W N 0.618 121.795 121.300 -0.205 0.000 2.409 167 W HA -0.071 4.595 4.660 0.009 0.000 0.299 167 W C 2.119 178.249 176.519 -0.648 0.000 1.203 167 W CA 0.113 57.192 57.345 -0.445 0.000 1.298 167 W CB -0.570 28.730 29.460 -0.267 0.000 1.127 167 W HN 0.108 nan 8.180 nan 0.000 0.528 168 L N 1.312 122.470 121.223 -0.109 0.000 1.990 168 L HA -0.213 4.132 4.340 0.010 0.000 0.213 168 L C 2.332 178.995 176.870 -0.347 0.000 1.072 168 L CA 1.962 56.721 54.840 -0.135 0.000 0.755 168 L CB -0.965 41.067 42.059 -0.045 0.000 0.889 168 L HN -0.038 nan 8.230 nan 0.000 0.432 169 R N -0.905 119.394 120.500 -0.335 0.000 2.091 169 R HA -0.196 4.150 4.340 0.010 0.000 0.238 169 R C 2.467 178.586 176.300 -0.301 0.000 1.136 169 R CA 1.671 57.555 56.100 -0.360 0.000 0.959 169 R CB -0.532 29.735 30.300 -0.056 0.000 0.856 169 R HN 0.433 nan 8.270 nan 0.000 0.437 170 R N 0.318 120.610 120.500 -0.346 0.000 2.073 170 R HA -0.184 4.162 4.340 0.010 0.000 0.234 170 R C 1.927 178.095 176.300 -0.219 0.000 1.134 170 R CA 1.700 57.601 56.100 -0.331 0.000 0.952 170 R CB -0.275 29.693 30.300 -0.554 0.000 0.850 170 R HN 0.200 nan 8.270 nan 0.000 0.433 171 Y N 1.161 121.348 120.300 -0.188 0.000 2.145 171 Y HA -0.178 4.378 4.550 0.010 0.000 0.286 171 Y C 2.362 177.912 175.900 -0.584 0.000 1.145 171 Y CA 0.931 58.847 58.100 -0.306 0.000 1.148 171 Y CB -0.909 37.356 38.460 -0.324 0.000 0.981 171 Y HN 0.032 nan 8.280 nan 0.000 0.507 172 L N -0.141 120.811 121.223 -0.452 0.000 2.013 172 L HA -0.279 4.067 4.340 0.010 0.000 0.212 172 L C 2.395 179.072 176.870 -0.321 0.000 1.073 172 L CA 1.735 56.215 54.840 -0.599 0.000 0.753 172 L CB -0.569 40.821 42.059 -1.114 0.000 0.890 172 L HN 0.260 nan 8.230 nan 0.000 0.432 173 E N -0.145 119.960 120.200 -0.158 0.000 2.017 173 E HA -0.208 4.148 4.350 0.010 0.000 0.193 173 E C 1.988 178.557 176.600 -0.052 0.000 0.997 173 E CA 1.420 57.823 56.400 0.006 0.000 0.804 173 E CB -0.036 29.689 29.700 0.041 0.000 0.757 173 E HN 0.434 nan 8.360 nan 0.000 0.448 174 N N -0.201 118.461 118.700 -0.063 0.000 2.223 174 N HA -0.080 4.666 4.740 0.010 0.000 0.185 174 N C 1.255 176.733 175.510 -0.054 0.000 1.016 174 N CA 1.255 54.305 53.050 0.001 0.000 0.863 174 N CB -0.186 38.373 38.487 0.121 0.000 0.983 174 N HN 0.141 nan 8.380 nan 0.000 0.429 175 G N 0.843 109.433 108.800 -0.350 0.000 3.820 175 G HA2 0.043 4.009 3.960 0.010 0.000 0.293 175 G HA3 0.043 4.009 3.960 0.010 0.000 0.293 175 G C 1.127 175.748 174.900 -0.465 0.000 1.152 175 G CA -0.324 44.382 45.100 -0.657 0.000 0.921 175 G HN 0.355 nan 8.290 nan 0.000 0.544 176 K N -0.042 120.226 120.400 -0.222 0.000 2.103 176 K HA -0.070 4.255 4.320 0.010 0.000 0.207 176 K C 1.656 178.208 176.600 -0.081 0.000 1.048 176 K CA 1.155 57.369 56.287 -0.122 0.000 0.930 176 K CB -0.054 32.433 32.500 -0.022 0.000 0.716 176 K HN 0.258 nan 8.250 nan 0.000 0.444 177 E N 0.514 120.677 120.200 -0.062 0.000 2.110 177 E HA -0.130 4.226 4.350 0.010 0.000 0.193 177 E C 1.587 178.160 176.600 -0.045 0.000 0.988 177 E CA 1.667 58.051 56.400 -0.026 0.000 0.804 177 E CB 0.066 29.766 29.700 0.000 0.000 0.745 177 E HN 0.456 nan 8.360 nan 0.000 0.458 178 T N 0.649 115.148 114.554 -0.091 0.000 2.852 178 T HA 0.039 4.395 4.350 0.010 0.000 0.256 178 T C 1.939 176.534 174.700 -0.176 0.000 1.038 178 T CA 0.527 62.560 62.100 -0.112 0.000 1.141 178 T CB 0.083 68.941 68.868 -0.018 0.000 0.869 178 T HN 0.081 nan 8.240 nan 0.000 0.439 179 L N 0.340 121.429 121.223 -0.223 0.000 2.253 179 L HA 0.190 4.535 4.340 0.010 0.000 0.205 179 L C 1.226 178.122 176.870 0.043 0.000 1.078 179 L CA 0.708 55.460 54.840 -0.147 0.000 0.805 179 L CB -0.206 41.620 42.059 -0.388 0.000 0.963 179 L HN 0.138 nan 8.230 nan 0.000 0.459 180 Q N 2.034 121.843 119.800 0.014 0.000 3.135 180 Q HA 0.194 4.540 4.340 0.010 0.000 0.344 180 Q C -0.374 175.719 176.000 0.156 0.000 1.321 180 Q CA -0.152 55.743 55.803 0.153 0.000 1.050 180 Q CB 0.179 29.003 28.738 0.144 0.000 1.498 180 Q HN 0.363 nan 8.270 nan 0.000 0.503 181 R N -1.077 119.542 120.500 0.198 0.000 2.837 181 R HA 0.702 5.047 4.340 0.010 0.000 0.271 181 R C -1.104 175.378 176.300 0.305 0.000 0.993 181 R CA -0.670 55.541 56.100 0.186 0.000 0.931 181 R CB 1.941 32.300 30.300 0.100 0.000 1.206 181 R HN -0.000 nan 8.270 nan 0.000 0.474 182 T N 0.465 115.176 114.554 0.262 0.000 2.879 182 T HA 0.325 4.681 4.350 0.010 0.000 0.290 182 T C -1.572 173.300 174.700 0.287 0.000 0.993 182 T CA -0.725 61.570 62.100 0.324 0.000 0.975 182 T CB 1.287 70.304 68.868 0.248 0.000 0.981 182 T HN 0.604 nan 8.240 nan 0.000 0.439 183 D N 3.542 124.155 120.400 0.355 0.000 2.381 183 D HA 0.542 5.187 4.640 0.010 0.000 0.235 183 D C 0.103 176.528 176.300 0.209 0.000 1.068 183 D CA -0.191 53.958 54.000 0.249 0.000 0.832 183 D CB 1.696 42.640 40.800 0.239 0.000 1.101 183 D HN 0.803 nan 8.370 nan 0.000 0.515 184 A N 4.034 126.936 122.820 0.137 0.000 2.462 184 A HA 0.414 4.740 4.320 0.010 0.000 0.243 184 A C -2.074 175.506 177.584 -0.006 0.000 1.076 184 A CA -0.909 51.156 52.037 0.047 0.000 0.773 184 A CB -0.119 18.925 19.000 0.073 0.000 1.010 184 A HN 0.326 nan 8.150 nan 0.000 0.493 185 P HA 0.121 nan 4.420 nan 0.000 0.268 185 P C -0.918 176.414 177.300 0.054 0.000 1.204 185 P CA 0.094 63.198 63.100 0.007 0.000 0.768 185 P CB 0.457 32.051 31.700 -0.176 0.000 0.842 186 K N 1.948 122.421 120.400 0.121 0.000 2.285 186 K HA 0.314 4.640 4.320 0.010 0.000 0.286 186 K C 0.627 177.318 176.600 0.152 0.000 1.072 186 K CA -0.296 56.059 56.287 0.113 0.000 0.913 186 K CB 0.427 32.996 32.500 0.114 0.000 1.067 186 K HN 0.497 nan 8.250 nan 0.000 0.479 187 T N 0.440 115.060 114.554 0.110 0.000 2.925 187 T HA 0.476 4.831 4.350 0.010 0.000 0.285 187 T C -0.355 174.445 174.700 0.167 0.000 1.021 187 T CA -0.855 61.306 62.100 0.102 0.000 1.042 187 T CB 1.363 70.230 68.868 -0.002 0.000 1.037 187 T HN 0.771 nan 8.240 nan 0.000 0.481 188 H N 0.303 119.424 119.070 0.086 0.000 2.967 188 H HA 0.510 5.072 4.556 0.011 0.000 0.318 188 H C -1.878 173.526 175.328 0.126 0.000 1.375 188 H CA -1.380 54.695 56.048 0.046 0.000 1.132 188 H CB 1.150 30.930 29.762 0.031 0.000 1.848 188 H HN 0.669 nan 8.280 nan 0.000 0.524 189 M N 1.812 121.473 119.600 0.102 0.000 2.465 189 M HA 0.383 4.869 4.480 0.010 0.000 0.316 189 M C -0.359 176.238 176.300 0.497 0.000 1.121 189 M CA -0.817 54.594 55.300 0.185 0.000 0.934 189 M CB 2.492 35.018 32.600 -0.125 0.000 1.692 189 M HN 0.768 nan 8.290 nan 0.000 0.444 190 T N -2.252 112.703 114.554 0.668 0.000 2.925 190 T HA 0.476 4.831 4.350 0.010 0.000 0.285 190 T C -0.865 174.190 174.700 0.591 0.000 1.021 190 T CA -0.684 61.799 62.100 0.637 0.000 1.042 190 T CB 1.707 70.934 68.868 0.599 0.000 1.037 190 T HN 0.714 nan 8.240 nan 0.000 0.481 191 H N 1.643 120.803 119.070 0.149 0.000 2.658 191 H HA 0.355 4.918 4.556 0.012 0.000 0.337 191 H C -1.287 173.735 175.328 -0.509 0.000 1.009 191 H CA -0.510 55.417 56.048 -0.203 0.000 1.231 191 H CB 1.001 30.505 29.762 -0.430 0.000 1.508 191 H HN 0.754 nan 8.280 nan 0.000 0.517 192 H N 2.698 121.569 119.070 -0.331 0.000 2.877 192 H HA 0.278 4.839 4.556 0.008 0.000 0.347 192 H C -0.440 174.708 175.328 -0.300 0.000 1.042 192 H CA -0.505 55.436 56.048 -0.178 0.000 1.276 192 H CB 1.895 31.604 29.762 -0.088 0.000 1.681 192 H HN 0.764 nan 8.280 nan 0.000 0.521 193 A N 2.201 124.952 122.820 -0.115 0.000 2.511 193 A HA 0.208 4.533 4.320 0.010 0.000 0.242 193 A C 1.355 178.871 177.584 -0.114 0.000 1.069 193 A CA 0.167 52.123 52.037 -0.134 0.000 0.763 193 A CB 0.080 19.044 19.000 -0.059 0.000 1.001 193 A HN 0.578 nan 8.150 nan 0.000 0.498 194 V N 0.131 119.948 119.914 -0.163 0.000 3.661 194 V HA 0.353 4.479 4.120 0.010 0.000 0.271 194 V C 0.606 176.602 176.094 -0.163 0.000 1.315 194 V CA 0.999 63.214 62.300 -0.143 0.000 1.072 194 V CB -1.621 30.113 31.823 -0.149 0.000 0.830 194 V HN 1.362 nan 8.190 nan 0.000 0.443 195 S N 0.311 115.882 115.700 -0.214 0.000 2.724 195 S HA 0.286 4.762 4.470 0.010 0.000 0.278 195 S C 0.190 174.670 174.600 -0.201 0.000 1.190 195 S CA 0.207 58.261 58.200 -0.242 0.000 0.860 195 S CB 1.064 63.983 63.200 -0.469 0.000 1.206 195 S HN 0.321 nan 8.310 nan 0.000 0.507 196 D N 0.291 120.618 120.400 -0.122 0.000 2.347 196 D HA -0.094 4.551 4.640 0.010 0.000 0.215 196 D C 1.110 177.419 176.300 0.015 0.000 0.976 196 D CA 1.412 55.402 54.000 -0.017 0.000 0.884 196 D CB -0.623 40.207 40.800 0.050 0.000 0.915 196 D HN 0.829 nan 8.370 nan 0.000 0.526 197 H N -1.726 117.323 119.070 -0.035 0.000 3.058 197 H HA 0.444 5.002 4.556 0.004 0.000 0.266 197 H C -0.369 174.924 175.328 -0.058 0.000 1.135 197 H CA -0.396 55.629 56.048 -0.039 0.000 1.174 197 H CB 0.552 30.296 29.762 -0.030 0.000 1.581 197 H HN 0.066 nan 8.280 nan 0.000 0.553 198 E N 0.849 120.881 120.200 -0.280 0.000 2.340 198 E HA 0.715 5.070 4.350 0.010 0.000 0.273 198 E C -1.295 175.155 176.600 -0.250 0.000 0.891 198 E CA -1.094 55.172 56.400 -0.223 0.000 0.757 198 E CB 2.957 32.520 29.700 -0.229 0.000 1.231 198 E HN 0.352 nan 8.360 nan 0.000 0.439 199 A N 1.370 124.011 122.820 -0.299 0.000 2.435 199 A HA 0.616 4.942 4.320 0.010 0.000 0.304 199 A C -0.621 176.694 177.584 -0.448 0.000 1.064 199 A CA -0.651 51.125 52.037 -0.435 0.000 0.727 199 A CB 1.703 20.287 19.000 -0.694 0.000 1.284 199 A HN 0.442 nan 8.150 nan 0.000 0.415 200 T N 2.854 117.170 114.554 -0.397 0.000 2.749 200 T HA 0.476 4.832 4.350 0.010 0.000 0.295 200 T C -0.205 174.298 174.700 -0.327 0.000 0.936 200 T CA 0.153 62.065 62.100 -0.314 0.000 1.060 200 T CB -0.205 68.550 68.868 -0.189 0.000 0.904 200 T HN 0.398 nan 8.240 nan 0.000 0.500 201 L N 4.326 125.344 121.223 -0.341 0.000 2.272 201 L HA 0.602 4.948 4.340 0.010 0.000 0.289 201 L C 0.423 177.371 176.870 0.130 0.000 1.032 201 L CA -0.758 54.017 54.840 -0.109 0.000 0.810 201 L CB 1.100 42.956 42.059 -0.339 0.000 1.205 201 L HN 0.438 nan 8.230 nan 0.000 0.422 202 R N 2.872 123.602 120.500 0.383 0.000 2.513 202 R HA 0.460 4.805 4.340 0.010 0.000 0.301 202 R C -1.390 175.132 176.300 0.371 0.000 0.968 202 R CA -0.449 55.823 56.100 0.287 0.000 0.872 202 R CB 1.898 32.119 30.300 -0.132 0.000 1.177 202 R HN 0.743 nan 8.270 nan 0.000 0.444 203 c N 6.120 124.915 118.600 0.325 0.000 2.295 203 c HA 0.591 5.167 4.570 0.010 0.000 0.331 203 c C -1.023 173.019 174.090 -0.080 0.000 1.280 203 c CA -0.537 55.816 56.329 0.040 0.000 1.746 203 c CB -0.437 41.868 42.510 -0.341 0.000 2.328 203 c HN 0.899 nan 8.230 nan 0.000 0.521 204 W N 4.072 125.279 121.300 -0.155 0.000 2.666 204 W HA 0.650 5.318 4.660 0.015 0.000 0.334 204 W C -0.154 176.316 176.519 -0.081 0.000 1.051 204 W CA -0.336 56.931 57.345 -0.131 0.000 1.224 204 W CB 1.811 30.953 29.460 -0.529 0.000 1.405 204 W HN 0.939 nan 8.180 nan 0.000 0.513 205 A N 4.074 127.106 122.820 0.355 0.000 2.374 205 A HA 0.905 5.231 4.320 0.010 0.000 0.305 205 A C -1.612 176.307 177.584 0.559 0.000 1.053 205 A CA -0.595 51.632 52.037 0.317 0.000 0.726 205 A CB 0.850 19.892 19.000 0.069 0.000 1.229 205 A HN 0.664 nan 8.150 nan 0.000 0.431 206 L N 1.069 122.572 121.223 0.467 0.000 2.388 206 L HA 0.565 4.911 4.340 0.010 0.000 0.264 206 L C 0.498 177.532 176.870 0.274 0.000 0.998 206 L CA -0.764 54.292 54.840 0.360 0.000 0.817 206 L CB 2.234 44.450 42.059 0.262 0.000 1.338 206 L HN 0.913 nan 8.230 nan 0.000 0.414 207 S N 0.831 116.597 115.700 0.109 0.000 3.635 207 S HA -0.201 4.275 4.470 0.010 0.000 0.328 207 S C -0.344 174.332 174.600 0.126 0.000 1.135 207 S CA 0.965 59.202 58.200 0.061 0.000 0.942 207 S CB -1.898 61.349 63.200 0.078 0.000 0.930 207 S HN 0.576 nan 8.310 nan 0.000 0.512 208 F N -0.787 119.224 119.950 0.102 0.000 2.470 208 F HA 0.879 5.411 4.527 0.009 0.000 0.329 208 F C -0.449 175.538 175.800 0.313 0.000 1.072 208 F CA -1.507 56.526 58.000 0.056 0.000 0.989 208 F CB 0.791 39.642 39.000 -0.248 0.000 1.193 208 F HN 0.083 nan 8.300 nan 0.000 0.481 209 Y N 2.871 123.436 120.300 0.442 0.000 2.480 209 Y HA 0.477 5.033 4.550 0.010 0.000 0.329 209 Y C -2.906 173.303 175.900 0.515 0.000 1.127 209 Y CA -2.328 56.057 58.100 0.475 0.000 1.037 209 Y CB 2.357 41.001 38.460 0.306 0.000 1.320 209 Y HN 0.521 nan 8.280 nan 0.000 0.446 210 P HA 0.189 nan 4.420 nan 0.000 0.286 210 P C -0.195 177.067 177.300 -0.063 0.000 1.293 210 P CA 0.477 63.142 63.100 -0.726 0.000 0.770 210 P CB 0.902 32.246 31.700 -0.593 0.000 1.206 211 A N -1.085 121.516 122.820 -0.365 0.000 2.016 211 A HA -0.066 4.260 4.320 0.010 0.000 0.217 211 A C 1.123 178.713 177.584 0.011 0.000 1.162 211 A CA 0.830 52.624 52.037 -0.404 0.000 0.662 211 A CB -1.073 17.247 19.000 -1.132 0.000 0.812 211 A HN 0.574 nan 8.150 nan 0.000 0.450 212 E N 0.011 120.152 120.200 -0.099 0.000 2.480 212 E HA 0.341 4.697 4.350 0.010 0.000 0.258 212 E C -0.601 175.964 176.600 -0.058 0.000 0.984 212 E CA 0.542 56.881 56.400 -0.101 0.000 0.930 212 E CB -0.070 29.531 29.700 -0.165 0.000 0.936 212 E HN 0.407 nan 8.360 nan 0.000 0.466 213 I N 3.061 123.587 120.570 -0.074 0.000 2.842 213 I HA 0.324 4.500 4.170 0.010 0.000 0.297 213 I C -1.387 174.661 176.117 -0.115 0.000 1.380 213 I CA -0.306 60.914 61.300 -0.133 0.000 1.018 213 I CB 2.241 40.023 38.000 -0.364 0.000 1.311 213 I HN 0.476 nan 8.210 nan 0.000 0.439 214 T N 6.815 121.301 114.554 -0.113 0.000 2.812 214 T HA 0.635 4.991 4.350 0.010 0.000 0.282 214 T C -1.060 173.581 174.700 -0.097 0.000 0.990 214 T CA -0.430 61.618 62.100 -0.088 0.000 0.960 214 T CB 1.426 70.254 68.868 -0.067 0.000 0.948 214 T HN 0.191 nan 8.240 nan 0.000 0.438 215 L N 3.900 125.068 121.223 -0.090 0.000 2.356 215 L HA 0.736 5.082 4.340 0.010 0.000 0.277 215 L C 0.244 177.066 176.870 -0.080 0.000 0.996 215 L CA -0.235 54.538 54.840 -0.111 0.000 0.822 215 L CB 1.753 43.745 42.059 -0.112 0.000 1.256 215 L HN 0.936 nan 8.230 nan 0.000 0.413 216 T N -1.296 113.199 114.554 -0.098 0.000 2.933 216 T HA 0.552 4.907 4.350 0.010 0.000 0.305 216 T C -1.088 173.590 174.700 -0.036 0.000 1.092 216 T CA -0.734 61.358 62.100 -0.013 0.000 1.008 216 T CB 0.862 69.738 68.868 0.013 0.000 1.102 216 T HN 0.311 nan 8.240 nan 0.000 0.469 217 W N 1.342 122.734 121.300 0.153 0.000 2.417 217 W HA 0.586 5.257 4.660 0.018 0.000 0.317 217 W C 0.402 177.034 176.519 0.189 0.000 1.121 217 W CA -0.513 56.965 57.345 0.222 0.000 1.208 217 W CB 1.511 31.117 29.460 0.244 0.000 1.253 217 W HN 0.629 nan 8.180 nan 0.000 0.533 218 Q N 2.271 122.372 119.800 0.503 0.000 2.345 218 Q HA 0.482 4.828 4.340 0.010 0.000 0.268 218 Q C -0.633 175.467 176.000 0.167 0.000 1.054 218 Q CA -1.229 54.733 55.803 0.264 0.000 0.835 218 Q CB 2.606 31.439 28.738 0.159 0.000 1.339 218 Q HN 0.350 nan 8.270 nan 0.000 0.447 219 R N 1.962 122.423 120.500 -0.065 0.000 2.360 219 R HA 0.143 4.489 4.340 0.010 0.000 0.318 219 R C -1.048 175.154 176.300 -0.164 0.000 0.950 219 R CA -0.232 55.644 56.100 -0.374 0.000 0.837 219 R CB 0.592 30.556 30.300 -0.560 0.000 1.165 219 R HN 0.640 nan 8.270 nan 0.000 0.458 220 D N 3.804 124.137 120.400 -0.112 0.000 2.701 220 D HA -0.201 4.445 4.640 0.010 0.000 0.235 220 D C 0.834 177.128 176.300 -0.010 0.000 1.155 220 D CA 1.966 55.945 54.000 -0.035 0.000 0.649 220 D CB -1.033 39.743 40.800 -0.040 0.000 1.050 220 D HN 1.065 nan 8.370 nan 0.000 0.425 221 G N -0.727 108.082 108.800 0.014 0.000 2.205 221 G HA2 -0.357 3.609 3.960 0.010 0.000 0.261 221 G HA3 -0.357 3.609 3.960 0.010 0.000 0.261 221 G C 0.126 175.011 174.900 -0.024 0.000 0.980 221 G CA 0.474 45.575 45.100 0.001 0.000 0.632 221 G HN 0.503 nan 8.290 nan 0.000 0.533 222 E N 1.355 121.544 120.200 -0.019 0.000 2.216 222 E HA 0.407 4.762 4.350 0.010 0.000 0.279 222 E C -0.549 176.057 176.600 0.008 0.000 0.997 222 E CA -0.775 55.616 56.400 -0.014 0.000 0.817 222 E CB 0.911 30.603 29.700 -0.014 0.000 1.096 222 E HN 0.265 nan 8.360 nan 0.000 0.393 223 D N 2.569 122.975 120.400 0.009 0.000 2.414 223 D HA -0.010 4.635 4.640 0.010 0.000 0.242 223 D C 0.083 176.430 176.300 0.079 0.000 1.129 223 D CA 0.368 54.395 54.000 0.043 0.000 0.885 223 D CB 0.913 41.725 40.800 0.020 0.000 1.198 223 D HN 0.288 nan 8.370 nan 0.000 0.437 224 Q N 1.144 121.031 119.800 0.145 0.000 2.404 224 Q HA 0.035 4.381 4.340 0.010 0.000 0.368 224 Q C 1.255 177.342 176.000 0.144 0.000 0.939 224 Q CA -0.092 55.806 55.803 0.157 0.000 1.099 224 Q CB 0.569 29.452 28.738 0.242 0.000 1.284 224 Q HN 0.544 nan 8.270 nan 0.000 0.421 225 T N -0.512 114.103 114.554 0.103 0.000 2.867 225 T HA -0.122 4.234 4.350 0.010 0.000 0.268 225 T C 1.358 176.101 174.700 0.072 0.000 1.057 225 T CA 1.219 63.373 62.100 0.089 0.000 1.136 225 T CB 0.376 69.278 68.868 0.058 0.000 0.874 225 T HN 0.150 nan 8.240 nan 0.000 0.466 226 Q N 0.704 120.540 119.800 0.059 0.000 2.378 226 Q HA 0.046 4.392 4.340 0.010 0.000 0.205 226 Q C 1.178 177.207 176.000 0.048 0.000 0.954 226 Q CA 0.833 56.663 55.803 0.045 0.000 0.901 226 Q CB 0.027 28.785 28.738 0.034 0.000 0.981 226 Q HN 0.686 nan 8.270 nan 0.000 0.483 227 D N 0.346 120.784 120.400 0.064 0.000 2.369 227 D HA 0.054 4.700 4.640 0.010 0.000 0.211 227 D C -0.173 176.159 176.300 0.053 0.000 1.077 227 D CA 0.211 54.241 54.000 0.051 0.000 0.842 227 D CB 0.789 41.622 40.800 0.054 0.000 0.947 227 D HN 0.006 nan 8.370 nan 0.000 0.509 228 T N 0.976 115.586 114.554 0.093 0.000 2.799 228 T HA 0.159 4.514 4.350 0.010 0.000 0.286 228 T C 0.012 174.778 174.700 0.111 0.000 0.973 228 T CA -0.417 61.767 62.100 0.140 0.000 1.035 228 T CB 2.357 71.372 68.868 0.245 0.000 0.932 228 T HN -0.057 nan 8.240 nan 0.000 0.469 229 E N 2.945 123.227 120.200 0.136 0.000 2.115 229 E HA 0.349 4.704 4.350 0.010 0.000 0.282 229 E C -1.279 175.356 176.600 0.058 0.000 0.987 229 E CA -0.727 55.734 56.400 0.102 0.000 0.797 229 E CB 0.545 30.350 29.700 0.175 0.000 1.086 229 E HN 0.246 nan 8.360 nan 0.000 0.397 230 L N 6.946 128.128 121.223 -0.068 0.000 2.316 230 L HA 0.266 4.612 4.340 0.010 0.000 0.280 230 L C -0.569 176.099 176.870 -0.336 0.000 1.006 230 L CA -0.795 53.952 54.840 -0.155 0.000 0.836 230 L CB 1.277 43.292 42.059 -0.073 0.000 1.221 230 L HN 0.398 nan 8.230 nan 0.000 0.418 231 V N 1.632 121.150 119.914 -0.659 0.000 3.083 231 V HA 0.536 4.662 4.120 0.010 0.000 0.306 231 V C 0.288 176.173 176.094 -0.349 0.000 1.077 231 V CA -0.853 61.078 62.300 -0.616 0.000 1.073 231 V CB 1.032 32.273 31.823 -0.969 0.000 1.081 231 V HN 0.838 nan 8.190 nan 0.000 0.474 232 E N 1.583 121.640 120.200 -0.239 0.000 2.384 232 E HA 0.196 4.551 4.350 0.010 0.000 0.266 232 E C 0.114 176.655 176.600 -0.098 0.000 1.012 232 E CA 0.102 56.419 56.400 -0.138 0.000 0.901 232 E CB 0.376 30.015 29.700 -0.102 0.000 0.967 232 E HN 0.907 nan 8.360 nan 0.000 0.435 233 T N 5.954 120.485 114.554 -0.038 0.000 2.905 233 T HA 0.054 4.410 4.350 0.010 0.000 0.299 233 T C -0.008 174.751 174.700 0.100 0.000 1.024 233 T CA 0.373 62.511 62.100 0.063 0.000 1.151 233 T CB -0.117 68.789 68.868 0.064 0.000 0.987 233 T HN 0.478 nan 8.240 nan 0.000 0.535 234 R N 3.326 123.933 120.500 0.178 0.000 2.750 234 R HA 0.601 4.947 4.340 0.010 0.000 0.281 234 R C -3.280 173.157 176.300 0.227 0.000 0.972 234 R CA -2.519 53.687 56.100 0.177 0.000 0.912 234 R CB 1.492 31.849 30.300 0.096 0.000 1.187 234 R HN 0.264 nan 8.270 nan 0.000 0.464 235 P HA 0.118 nan 4.420 nan 0.000 0.279 235 P C -0.109 177.098 177.300 -0.154 0.000 1.239 235 P CA -0.251 62.741 63.100 -0.180 0.000 0.789 235 P CB 1.709 33.337 31.700 -0.121 0.000 0.933 236 A N 2.807 125.477 122.820 -0.250 0.000 2.067 236 A HA 0.310 4.636 4.320 0.010 0.000 0.217 236 A C 1.648 179.161 177.584 -0.118 0.000 1.156 236 A CA 1.398 53.355 52.037 -0.133 0.000 0.683 236 A CB -1.198 17.725 19.000 -0.129 0.000 0.808 236 A HN 0.697 nan 8.150 nan 0.000 0.455 237 G N -0.016 108.684 108.800 -0.166 0.000 2.218 237 G HA2 -0.248 3.718 3.960 0.010 0.000 0.216 237 G HA3 -0.248 3.718 3.960 0.010 0.000 0.216 237 G C 0.318 175.149 174.900 -0.114 0.000 0.994 237 G CA 0.734 45.764 45.100 -0.116 0.000 0.637 237 G HN 0.792 nan 8.290 nan 0.000 0.505 238 D N -0.065 120.255 120.400 -0.134 0.000 2.424 238 D HA 0.447 5.093 4.640 0.010 0.000 0.220 238 D C 1.662 177.888 176.300 -0.124 0.000 1.150 238 D CA 0.426 54.363 54.000 -0.105 0.000 0.831 238 D CB -0.253 40.499 40.800 -0.081 0.000 0.981 238 D HN 1.570 nan 8.370 nan 0.000 0.500 239 G N -0.050 108.641 108.800 -0.181 0.000 2.175 239 G HA2 -0.238 3.728 3.960 0.010 0.000 0.244 239 G HA3 -0.238 3.728 3.960 0.010 0.000 0.244 239 G C 0.438 175.219 174.900 -0.198 0.000 0.982 239 G CA 0.431 45.426 45.100 -0.175 0.000 0.641 239 G HN 0.842 nan 8.290 nan 0.000 0.527 240 T N -1.796 112.584 114.554 -0.290 0.000 2.927 240 T HA 0.832 5.188 4.350 0.010 0.000 0.286 240 T C -0.300 173.970 174.700 -0.717 0.000 1.040 240 T CA -0.913 61.027 62.100 -0.267 0.000 1.010 240 T CB 2.369 71.168 68.868 -0.114 0.000 1.177 240 T HN 0.417 nan 8.240 nan 0.000 0.546 241 F N -0.164 119.520 119.950 -0.442 0.000 2.598 241 F HA 0.655 5.188 4.527 0.009 0.000 0.327 241 F C 0.382 175.612 175.800 -0.950 0.000 1.057 241 F CA -0.928 56.664 58.000 -0.681 0.000 0.957 241 F CB 2.388 40.946 39.000 -0.737 0.000 1.278 241 F HN 0.578 nan 8.300 nan 0.000 0.484 242 Q N 1.104 120.786 119.800 -0.197 0.000 2.421 242 Q HA 0.613 4.959 4.340 0.010 0.000 0.280 242 Q C -1.460 174.761 176.000 0.368 0.000 1.085 242 Q CA -1.293 54.622 55.803 0.187 0.000 0.807 242 Q CB 3.831 32.732 28.738 0.271 0.000 1.405 242 Q HN 0.516 nan 8.270 nan 0.000 0.419 243 K N 1.413 122.092 120.400 0.465 0.000 2.568 243 K HA 0.507 4.833 4.320 0.010 0.000 0.273 243 K C -1.935 174.718 176.600 0.089 0.000 0.951 243 K CA -0.606 55.797 56.287 0.193 0.000 0.854 243 K CB 2.034 34.655 32.500 0.201 0.000 1.424 243 K HN 0.755 nan 8.250 nan 0.000 0.427 244 W N 0.684 121.844 121.300 -0.233 0.000 3.062 244 W HA 0.824 5.485 4.660 0.002 0.000 0.336 244 W C -1.906 174.475 176.519 -0.229 0.000 1.224 244 W CA -1.121 55.953 57.345 -0.452 0.000 1.159 244 W CB 1.375 30.151 29.460 -1.140 0.000 1.454 244 W HN 0.674 nan 8.180 nan 0.000 0.569 245 A N 1.299 124.317 122.820 0.329 0.000 2.398 245 A HA 0.863 5.189 4.320 0.010 0.000 0.301 245 A C -1.403 176.613 177.584 0.719 0.000 1.041 245 A CA -0.499 51.785 52.037 0.413 0.000 0.711 245 A CB 1.310 20.446 19.000 0.227 0.000 1.240 245 A HN 1.300 nan 8.150 nan 0.000 0.420 246 A N 1.161 124.352 122.820 0.618 0.000 2.454 246 A HA 0.874 5.200 4.320 0.010 0.000 0.302 246 A C -0.469 177.113 177.584 -0.003 0.000 1.079 246 A CA -0.218 52.010 52.037 0.317 0.000 0.731 246 A CB 1.505 20.595 19.000 0.151 0.000 1.299 246 A HN 2.179 nan 8.150 nan 0.000 0.413 247 V N -0.757 118.909 119.914 -0.413 0.000 2.876 247 V HA 0.817 4.943 4.120 0.010 0.000 0.312 247 V C -0.575 175.254 176.094 -0.443 0.000 1.085 247 V CA -0.855 61.168 62.300 -0.461 0.000 0.945 247 V CB 1.349 32.740 31.823 -0.719 0.000 1.017 247 V HN 0.677 nan 8.190 nan 0.000 0.428 248 V N 4.336 124.064 119.914 -0.311 0.000 2.370 248 V HA 0.665 4.790 4.120 0.010 0.000 0.279 248 V C 0.231 176.132 176.094 -0.322 0.000 1.029 248 V CA -0.090 62.033 62.300 -0.295 0.000 0.870 248 V CB 1.267 32.982 31.823 -0.180 0.000 0.984 248 V HN 1.096 nan 8.190 nan 0.000 0.451 249 V N 3.791 123.467 119.914 -0.396 0.000 2.864 249 V HA 0.769 4.895 4.120 0.010 0.000 0.314 249 V C -2.872 173.098 176.094 -0.206 0.000 1.073 249 V CA -3.005 59.063 62.300 -0.385 0.000 0.956 249 V CB 2.132 33.491 31.823 -0.774 0.000 1.023 249 V HN 0.642 nan 8.190 nan 0.000 0.435 250 P HA 0.250 nan 4.420 nan 0.000 0.271 250 P C -0.143 177.134 177.300 -0.039 0.000 1.220 250 P CA 0.273 63.359 63.100 -0.024 0.000 0.768 250 P CB 0.523 32.243 31.700 0.033 0.000 0.848 251 S N 2.532 118.211 115.700 -0.036 0.000 2.575 251 S HA 0.289 4.765 4.470 0.010 0.000 0.295 251 S C 1.587 176.186 174.600 -0.001 0.000 1.267 251 S CA 1.138 59.323 58.200 -0.026 0.000 1.074 251 S CB -0.631 62.561 63.200 -0.013 0.000 0.829 251 S HN 0.907 nan 8.310 nan 0.000 0.497 252 G N 3.006 111.803 108.800 -0.006 0.000 2.259 252 G HA2 -0.216 3.750 3.960 0.010 0.000 0.217 252 G HA3 -0.216 3.750 3.960 0.010 0.000 0.217 252 G C 0.458 175.379 174.900 0.035 0.000 1.001 252 G CA -0.035 45.071 45.100 0.010 0.000 0.627 252 G HN 0.619 nan 8.290 nan 0.000 0.501 253 Q N 0.178 120.011 119.800 0.055 0.000 2.246 253 Q HA 0.289 4.634 4.340 0.010 0.000 0.202 253 Q C 1.743 177.869 176.000 0.209 0.000 0.883 253 Q CA 0.283 56.166 55.803 0.133 0.000 0.952 253 Q CB 0.241 29.099 28.738 0.201 0.000 1.078 253 Q HN 0.596 nan 8.270 nan 0.000 0.493 254 E N 0.891 121.136 120.200 0.075 0.000 2.097 254 E HA -0.245 4.111 4.350 0.010 0.000 0.196 254 E C 1.471 178.247 176.600 0.294 0.000 1.000 254 E CA 1.318 57.727 56.400 0.015 0.000 0.804 254 E CB 0.070 29.595 29.700 -0.291 0.000 0.740 254 E HN 0.261 nan 8.360 nan 0.000 0.454 255 Q N -0.159 119.788 119.800 0.245 0.000 2.364 255 Q HA 0.001 4.347 4.340 0.010 0.000 0.207 255 Q C 1.624 177.775 176.000 0.251 0.000 0.970 255 Q CA 0.772 56.739 55.803 0.275 0.000 0.888 255 Q CB 0.052 28.894 28.738 0.175 0.000 0.951 255 Q HN 0.196 nan 8.270 nan 0.000 0.469 256 R N -1.061 119.574 120.500 0.225 0.000 2.189 256 R HA -0.008 4.338 4.340 0.010 0.000 0.218 256 R C -0.162 176.162 176.300 0.041 0.000 1.074 256 R CA 0.482 56.628 56.100 0.077 0.000 0.991 256 R CB 0.166 30.431 30.300 -0.059 0.000 0.883 256 R HN 0.227 nan 8.270 nan 0.000 0.457 257 Y N 0.694 121.172 120.300 0.297 0.000 2.330 257 Y HA 0.185 4.736 4.550 0.002 0.000 0.336 257 Y C 0.464 176.707 175.900 0.573 0.000 1.036 257 Y CA -0.496 57.866 58.100 0.437 0.000 1.125 257 Y CB 1.792 40.480 38.460 0.380 0.000 1.194 257 Y HN -0.100 nan 8.280 nan 0.000 0.469 258 T N -0.262 114.672 114.554 0.634 0.000 2.893 258 T HA 0.466 4.821 4.350 0.010 0.000 0.293 258 T C -0.915 173.828 174.700 0.072 0.000 1.027 258 T CA -0.875 61.400 62.100 0.291 0.000 0.988 258 T CB 1.121 70.059 68.868 0.118 0.000 1.043 258 T HN 0.743 nan 8.240 nan 0.000 0.461 259 c N 3.561 121.865 118.600 -0.494 0.000 2.358 259 c HA 0.647 5.223 4.570 0.010 0.000 0.342 259 c C -0.529 173.166 174.090 -0.658 0.000 1.234 259 c CA -0.288 55.564 56.329 -0.795 0.000 1.969 259 c CB -0.434 41.398 42.510 -1.131 0.000 2.346 259 c HN 1.008 nan 8.230 nan 0.000 0.525 260 H N 3.904 122.784 119.070 -0.317 0.000 2.658 260 H HA 0.482 5.043 4.556 0.008 0.000 0.337 260 H C -1.045 174.174 175.328 -0.182 0.000 1.009 260 H CA -0.284 55.652 56.048 -0.187 0.000 1.231 260 H CB 1.829 31.521 29.762 -0.118 0.000 1.508 260 H HN 0.500 nan 8.280 nan 0.000 0.517 261 V N 4.310 124.173 119.914 -0.085 0.000 2.409 261 V HA 0.229 4.354 4.120 0.010 0.000 0.291 261 V C -0.268 175.789 176.094 -0.061 0.000 1.020 261 V CA -0.713 61.526 62.300 -0.102 0.000 0.848 261 V CB 1.902 33.645 31.823 -0.134 0.000 0.990 261 V HN 0.710 nan 8.190 nan 0.000 0.430 262 Q N 4.228 123.991 119.800 -0.062 0.000 2.325 262 Q HA 0.586 4.932 4.340 0.010 0.000 0.270 262 Q C -1.051 174.934 176.000 -0.026 0.000 1.020 262 Q CA -0.516 55.263 55.803 -0.041 0.000 0.785 262 Q CB 2.429 31.138 28.738 -0.048 0.000 1.259 262 Q HN 0.810 nan 8.270 nan 0.000 0.452 263 H N 1.360 120.357 119.070 -0.121 0.000 3.038 263 H HA 0.032 4.593 4.556 0.009 0.000 0.362 263 H C 0.083 175.370 175.328 -0.068 0.000 1.167 263 H CA -0.198 55.773 56.048 -0.129 0.000 1.197 263 H CB 1.806 31.454 29.762 -0.189 0.000 1.840 263 H HN 0.896 nan 8.280 nan 0.000 0.540 264 E N 2.046 121.940 120.200 -0.509 0.000 2.209 264 E HA -0.083 4.273 4.350 0.010 0.000 0.196 264 E C 1.326 177.916 176.600 -0.017 0.000 0.993 264 E CA 1.349 57.609 56.400 -0.234 0.000 0.819 264 E CB -0.158 29.385 29.700 -0.262 0.000 0.745 264 E HN 0.647 nan 8.360 nan 0.000 0.477 265 G N 1.032 109.961 108.800 0.214 0.000 2.744 265 G HA2 0.036 4.002 3.960 0.010 0.000 0.211 265 G HA3 0.036 4.002 3.960 0.010 0.000 0.211 265 G C 0.543 175.545 174.900 0.170 0.000 1.143 265 G CA -0.202 45.054 45.100 0.261 0.000 0.788 265 G HN 0.105 nan 8.290 nan 0.000 0.534 266 L N 0.908 122.219 121.223 0.146 0.000 2.319 266 L HA 0.235 4.581 4.340 0.010 0.000 0.280 266 L C -1.058 175.839 176.870 0.045 0.000 1.099 266 L CA -1.680 53.205 54.840 0.074 0.000 0.828 266 L CB 1.778 43.867 42.059 0.051 0.000 1.150 266 L HN -0.053 nan 8.230 nan 0.000 0.442 267 P HA -0.096 nan 4.420 nan 0.000 0.216 267 P C -0.495 176.813 177.300 0.013 0.000 1.150 267 P CA 1.404 64.517 63.100 0.022 0.000 0.837 267 P CB 0.261 31.973 31.700 0.020 0.000 0.786 268 K N -1.565 118.841 120.400 0.010 0.000 2.508 268 K HA 0.419 4.744 4.320 0.010 0.000 0.260 268 K C -2.848 173.753 176.600 0.001 0.000 0.949 268 K CA -2.388 53.901 56.287 0.004 0.000 0.834 268 K CB 1.489 33.991 32.500 0.002 0.000 1.365 268 K HN -0.248 nan 8.250 nan 0.000 0.437 269 P HA 0.079 nan 4.420 nan 0.000 0.266 269 P C -0.804 176.489 177.300 -0.012 0.000 1.195 269 P CA -0.003 63.096 63.100 -0.002 0.000 0.768 269 P CB 0.457 32.163 31.700 0.009 0.000 0.838 270 L N 1.980 123.179 121.223 -0.039 0.000 2.322 270 L HA 0.431 4.776 4.340 0.010 0.000 0.279 270 L C 0.610 177.395 176.870 -0.142 0.000 1.036 270 L CA -0.280 54.515 54.840 -0.076 0.000 0.807 270 L CB 1.326 43.333 42.059 -0.088 0.000 1.226 270 L HN 0.264 nan 8.230 nan 0.000 0.433 271 T N 3.583 118.027 114.554 -0.182 0.000 2.770 271 T HA 0.594 4.950 4.350 0.010 0.000 0.283 271 T C -0.442 174.077 174.700 -0.301 0.000 0.988 271 T CA -0.431 61.452 62.100 -0.362 0.000 0.957 271 T CB 1.139 69.840 68.868 -0.279 0.000 0.930 271 T HN 0.122 nan 8.240 nan 0.000 0.443 272 L N 3.903 124.899 121.223 -0.378 0.000 2.317 272 L HA 0.646 4.992 4.340 0.010 0.000 0.281 272 L C 0.481 177.153 176.870 -0.329 0.000 1.024 272 L CA -0.377 54.269 54.840 -0.323 0.000 0.810 272 L CB 1.277 43.130 42.059 -0.344 0.000 1.240 272 L HN 0.453 nan 8.230 nan 0.000 0.427 273 R N 1.327 121.652 120.500 -0.292 0.000 2.837 273 R HA 0.314 4.660 4.340 0.010 0.000 0.271 273 R C -0.873 175.276 176.300 -0.253 0.000 0.993 273 R CA -0.594 55.396 56.100 -0.183 0.000 0.931 273 R CB 1.364 31.635 30.300 -0.048 0.000 1.206 273 R HN 0.574 nan 8.270 nan 0.000 0.474 274 W N 1.466 122.839 121.300 0.121 0.000 3.305 274 W HA 0.141 4.806 4.660 0.009 0.000 0.392 274 W C 0.352 176.908 176.519 0.063 0.000 1.121 274 W CA -0.039 57.369 57.345 0.105 0.000 1.909 274 W CB 0.570 30.115 29.460 0.142 0.000 1.065 274 W HN 0.533 nan 8.180 nan 0.000 0.714 275 E N 0.000 120.314 120.200 0.191 0.000 2.725 275 E HA 0.000 4.356 4.350 0.010 0.000 0.291 275 E CA 0.000 56.477 56.400 0.129 0.000 0.976 275 E CB 0.000 29.776 29.700 0.126 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440