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 2rar_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKALFFDIA GTLVSFETHR IPSSTIEALE AAHAKGLKIF IATGRPKAII DATA SEQUENCE NNLSELQDRN LIDGYITMNG AYCFVGEEVI YKSAIPQEEV KAMAAFCEKK DATA SEQUENCE GVPCIFVEEH NISVCQPNEM VKKIFYDFLH VNVIPTVSFE EASNKEVIQM DATA SEQUENCE TPFITEEEEK EVLPSIPTCE IGRWYPAFAD VTAKGDTKQK GIDEIIRHFG DATA SEQUENCE IKLEETMSFG DGGNDISMLR HAAIGVAMGQ AKEDVKAAAD YVTAPIDEDG DATA SEQUENCE ISKAMKHFGI I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 T N 1.732 116.251 114.554 -0.058 0.000 2.870 2 T HA 0.332 4.681 4.350 -0.002 0.000 0.300 2 T C 0.461 175.131 174.700 -0.051 0.000 0.989 2 T CA -0.300 61.760 62.100 -0.067 0.000 1.139 2 T CB 0.889 69.702 68.868 -0.092 0.000 0.920 2 T HN 0.609 nan 8.240 nan 0.000 0.537 3 K N 0.843 121.217 120.400 -0.043 0.000 2.435 3 K HA 0.411 4.730 4.320 -0.002 0.000 0.199 3 K C 0.443 176.999 176.600 -0.074 0.000 1.153 3 K CA -0.080 56.179 56.287 -0.047 0.000 0.974 3 K CB 0.987 33.477 32.500 -0.017 0.000 0.997 3 K HN 0.597 nan 8.250 nan 0.000 0.547 4 A N 1.688 124.475 122.820 -0.055 0.000 2.374 4 A HA 0.642 4.961 4.320 -0.002 0.000 0.305 4 A C -1.128 176.323 177.584 -0.222 0.000 1.053 4 A CA -0.680 51.283 52.037 -0.122 0.000 0.726 4 A CB 0.998 20.025 19.000 0.045 0.000 1.229 4 A HN 0.080 nan 8.150 nan 0.000 0.431 5 L N 1.661 122.647 121.223 -0.394 0.000 2.322 5 L HA 0.611 4.950 4.340 -0.002 0.000 0.281 5 L C -1.382 175.089 176.870 -0.665 0.000 1.014 5 L CA -0.338 54.274 54.840 -0.381 0.000 0.815 5 L CB 1.571 43.457 42.059 -0.288 0.000 1.247 5 L HN 0.679 nan 8.230 nan 0.000 0.421 6 F N 2.583 122.436 119.950 -0.162 0.000 2.403 6 F HA 0.476 5.002 4.527 -0.002 0.000 0.355 6 F C -0.380 175.325 175.800 -0.160 0.000 1.119 6 F CA -0.336 57.628 58.000 -0.060 0.000 1.007 6 F CB 1.146 40.145 39.000 -0.003 0.000 1.194 6 F HN 0.162 nan 8.300 nan 0.000 0.443 7 F N 1.634 121.711 119.950 0.212 0.000 2.444 7 F HA 0.276 4.802 4.527 -0.002 0.000 0.342 7 F C 0.403 176.254 175.800 0.085 0.000 1.121 7 F CA -1.045 57.030 58.000 0.125 0.000 0.997 7 F CB 1.134 40.085 39.000 -0.083 0.000 1.130 7 F HN 0.380 nan 8.300 nan 0.000 0.454 8 D N 2.338 122.899 120.400 0.267 0.000 2.368 8 D HA 0.165 4.804 4.640 -0.002 0.000 0.240 8 D C 0.765 177.110 176.300 0.075 0.000 1.169 8 D CA 0.308 54.389 54.000 0.135 0.000 0.906 8 D CB 0.871 41.748 40.800 0.127 0.000 1.187 8 D HN 0.454 nan 8.370 nan 0.000 0.435 9 I N 0.979 121.519 120.570 -0.051 0.000 3.025 9 I HA 0.144 4.312 4.170 -0.002 0.000 0.236 9 I C 1.007 177.014 176.117 -0.184 0.000 1.063 9 I CA -0.149 61.080 61.300 -0.119 0.000 1.476 9 I CB -0.603 37.298 38.000 -0.165 0.000 1.331 9 I HN 0.384 nan 8.210 nan 0.000 0.457 10 A N 1.266 123.917 122.820 -0.281 0.000 2.515 10 A HA 0.385 4.704 4.320 -0.002 0.000 0.263 10 A C 1.159 178.536 177.584 -0.346 0.000 1.096 10 A CA 0.710 52.480 52.037 -0.444 0.000 0.769 10 A CB -0.799 18.016 19.000 -0.307 0.000 1.040 10 A HN 0.891 nan 8.150 nan 0.000 0.505 11 G N 2.148 110.675 108.800 -0.455 0.000 2.179 11 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.260 11 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.260 11 G C 0.731 175.676 174.900 0.076 0.000 0.977 11 G CA 1.134 46.233 45.100 -0.002 0.000 0.641 11 G HN 1.038 nan 8.290 nan 0.000 0.533 12 T N -0.662 113.901 114.554 0.016 0.000 3.221 12 T HA 0.332 4.680 4.350 -0.002 0.000 0.250 12 T C 2.305 177.015 174.700 0.018 0.000 0.988 12 T CA 0.851 63.006 62.100 0.092 0.000 1.163 12 T CB 0.059 69.026 68.868 0.165 0.000 1.098 12 T HN 0.129 nan 8.240 nan 0.000 0.422 13 L N 0.932 122.120 121.223 -0.058 0.000 2.168 13 L HA 0.279 4.618 4.340 -0.002 0.000 0.203 13 L C 0.212 176.991 176.870 -0.152 0.000 1.078 13 L CA 0.529 55.277 54.840 -0.153 0.000 0.780 13 L CB 0.254 42.191 42.059 -0.203 0.000 0.939 13 L HN 0.047 nan 8.230 nan 0.000 0.451 14 V N 0.051 119.860 119.914 -0.174 0.000 2.370 14 V HA 0.179 4.298 4.120 -0.002 0.000 0.283 14 V C 0.258 176.206 176.094 -0.243 0.000 1.023 14 V CA -0.523 61.658 62.300 -0.199 0.000 0.857 14 V CB 1.505 33.198 31.823 -0.217 0.000 0.985 14 V HN 0.157 nan 8.190 nan 0.000 0.443 15 S N 3.465 119.060 115.700 -0.176 0.000 2.533 15 S HA 0.207 4.676 4.470 -0.002 0.000 0.282 15 S C 0.804 175.297 174.600 -0.179 0.000 1.304 15 S CA -0.163 57.956 58.200 -0.135 0.000 1.063 15 S CB 0.062 63.199 63.200 -0.105 0.000 0.881 15 S HN 0.471 nan 8.310 nan 0.000 0.493 16 F N 2.429 122.347 119.950 -0.053 0.000 2.407 16 F HA 0.059 4.585 4.527 -0.002 0.000 0.299 16 F C 2.251 177.880 175.800 -0.286 0.000 1.097 16 F CA 0.601 58.554 58.000 -0.078 0.000 1.422 16 F CB 0.005 39.131 39.000 0.210 0.000 1.067 16 F HN 0.594 nan 8.300 nan 0.000 0.539 17 E N -0.749 119.432 120.200 -0.032 0.000 2.060 17 E HA -0.084 4.265 4.350 -0.002 0.000 0.189 17 E C 2.245 178.617 176.600 -0.380 0.000 0.974 17 E CA 1.810 58.137 56.400 -0.123 0.000 0.808 17 E CB -1.161 28.545 29.700 0.011 0.000 0.768 17 E HN 0.403 nan 8.360 nan 0.000 0.453 18 T N -2.951 111.386 114.554 -0.363 0.000 3.044 18 T HA 0.034 4.383 4.350 -0.002 0.000 0.250 18 T C 0.176 174.654 174.700 -0.370 0.000 1.081 18 T CA 0.402 62.318 62.100 -0.306 0.000 1.040 18 T CB -0.336 68.450 68.868 -0.136 0.000 0.962 18 T HN 0.279 nan 8.240 nan 0.000 0.506 19 H N 0.336 119.308 119.070 -0.163 0.000 2.921 19 H HA -0.114 4.441 4.556 -0.001 0.000 0.281 19 H C 0.322 175.548 175.328 -0.169 0.000 1.165 19 H CA 0.663 56.562 56.048 -0.247 0.000 1.151 19 H CB -1.151 28.359 29.762 -0.421 0.000 1.311 19 H HN 0.317 nan 8.280 nan 0.000 0.361 20 R N -0.004 120.431 120.500 -0.108 0.000 2.912 20 R HA 0.601 4.940 4.340 -0.002 0.000 0.262 20 R C 0.034 176.273 176.300 -0.101 0.000 1.057 20 R CA -1.103 54.948 56.100 -0.082 0.000 0.981 20 R CB 1.683 31.947 30.300 -0.061 0.000 1.201 20 R HN 0.054 nan 8.270 nan 0.000 0.484 21 I N 2.787 123.299 120.570 -0.097 0.000 2.353 21 I HA 0.239 4.408 4.170 -0.002 0.000 0.293 21 I C -1.932 174.128 176.117 -0.096 0.000 0.992 21 I CA -2.043 59.188 61.300 -0.115 0.000 1.268 21 I CB 1.450 39.369 38.000 -0.134 0.000 1.387 21 I HN 0.112 nan 8.210 nan 0.000 0.478 22 P HA -0.013 nan 4.420 nan 0.000 0.266 22 P C 0.695 177.951 177.300 -0.074 0.000 1.195 22 P CA 0.040 63.098 63.100 -0.069 0.000 0.768 22 P CB 0.665 32.330 31.700 -0.058 0.000 0.838 23 S N 1.155 116.821 115.700 -0.057 0.000 2.383 23 S HA -0.189 4.280 4.470 -0.002 0.000 0.229 23 S C 1.803 176.367 174.600 -0.061 0.000 1.030 23 S CA 1.580 59.746 58.200 -0.057 0.000 1.002 23 S CB -1.341 61.834 63.200 -0.041 0.000 0.829 23 S HN 0.537 nan 8.310 nan 0.000 0.467 24 S N 1.021 116.691 115.700 -0.051 0.000 2.447 24 S HA -0.065 4.404 4.470 -0.002 0.000 0.233 24 S C 1.751 176.308 174.600 -0.072 0.000 1.006 24 S CA 1.185 59.357 58.200 -0.046 0.000 0.957 24 S CB -1.228 61.957 63.200 -0.024 0.000 0.773 24 S HN 0.556 nan 8.310 nan 0.000 0.507 25 T N 3.021 117.515 114.554 -0.100 0.000 2.770 25 T HA 0.114 4.463 4.350 -0.002 0.000 0.263 25 T C 1.710 176.295 174.700 -0.193 0.000 1.039 25 T CA 1.152 63.151 62.100 -0.168 0.000 1.142 25 T CB -0.278 68.468 68.868 -0.202 0.000 0.868 25 T HN 0.291 nan 8.240 nan 0.000 0.435 26 I N 1.661 122.136 120.570 -0.158 0.000 2.179 26 I HA -0.115 4.054 4.170 -0.002 0.000 0.242 26 I C 2.393 178.436 176.117 -0.123 0.000 1.088 26 I CA 1.501 62.710 61.300 -0.152 0.000 1.357 26 I CB -1.200 36.731 38.000 -0.116 0.000 1.051 26 I HN 0.402 nan 8.210 nan 0.000 0.409 27 E N 0.925 121.070 120.200 -0.091 0.000 2.077 27 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 27 E C 2.329 178.890 176.600 -0.064 0.000 0.989 27 E CA 1.409 57.770 56.400 -0.065 0.000 0.800 27 E CB -0.131 29.542 29.700 -0.045 0.000 0.746 27 E HN 0.500 nan 8.360 nan 0.000 0.452 28 A N 0.676 123.450 122.820 -0.077 0.000 1.930 28 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 28 A C 2.045 179.581 177.584 -0.079 0.000 1.175 28 A CA 0.960 52.961 52.037 -0.061 0.000 0.627 28 A CB -0.296 18.670 19.000 -0.056 0.000 0.815 28 A HN 0.093 nan 8.150 nan 0.000 0.443 29 L N -0.014 121.121 121.223 -0.148 0.000 2.109 29 L HA -0.090 4.249 4.340 -0.002 0.000 0.207 29 L C 2.414 179.234 176.870 -0.084 0.000 1.086 29 L CA 1.482 56.224 54.840 -0.162 0.000 0.760 29 L CB -0.648 41.237 42.059 -0.290 0.000 0.910 29 L HN 0.355 nan 8.230 nan 0.000 0.437 30 E N -0.343 119.809 120.200 -0.081 0.000 2.085 30 E HA -0.206 4.143 4.350 -0.002 0.000 0.194 30 E C 2.248 178.857 176.600 0.015 0.000 0.994 30 E CA 1.446 57.826 56.400 -0.034 0.000 0.801 30 E CB -0.199 29.474 29.700 -0.045 0.000 0.743 30 E HN 0.477 nan 8.360 nan 0.000 0.453 31 A N 1.236 124.052 122.820 -0.007 0.000 1.930 31 A HA 0.006 4.325 4.320 -0.002 0.000 0.217 31 A C 2.368 179.953 177.584 0.002 0.000 1.175 31 A CA 1.669 53.706 52.037 0.001 0.000 0.627 31 A CB -0.363 18.634 19.000 -0.005 0.000 0.815 31 A HN 0.257 nan 8.150 nan 0.000 0.443 32 A N -0.912 121.909 122.820 0.002 0.000 1.968 32 A HA -0.088 4.231 4.320 -0.002 0.000 0.217 32 A C 1.938 179.506 177.584 -0.027 0.000 1.169 32 A CA 1.874 53.907 52.037 -0.007 0.000 0.638 32 A CB -0.800 18.204 19.000 0.008 0.000 0.812 32 A HN 0.776 nan 8.150 nan 0.000 0.446 33 H N 0.241 119.257 119.070 -0.089 0.000 2.319 33 H HA -0.006 4.549 4.556 -0.002 0.000 0.299 33 H C 2.055 177.338 175.328 -0.074 0.000 1.092 33 H CA 2.100 58.087 56.048 -0.102 0.000 1.302 33 H CB -0.235 29.464 29.762 -0.106 0.000 1.373 33 H HN 0.362 nan 8.280 nan 0.000 0.497 34 A N 0.706 123.487 122.820 -0.066 0.000 2.015 34 A HA -0.096 4.223 4.320 -0.002 0.000 0.219 34 A C 2.109 179.620 177.584 -0.122 0.000 1.163 34 A CA 1.367 53.343 52.037 -0.103 0.000 0.646 34 A CB -0.276 18.721 19.000 -0.004 0.000 0.806 34 A HN 0.501 nan 8.150 nan 0.000 0.448 35 K N -1.370 118.971 120.400 -0.099 0.000 2.486 35 K HA 0.134 4.453 4.320 -0.002 0.000 0.194 35 K C 1.064 177.598 176.600 -0.111 0.000 1.033 35 K CA 0.513 56.750 56.287 -0.084 0.000 1.004 35 K CB -0.112 32.357 32.500 -0.052 0.000 0.798 35 K HN 0.669 nan 8.250 nan 0.000 0.495 36 G N 0.946 109.639 108.800 -0.178 0.000 2.157 36 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.239 36 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.239 36 G C 0.014 174.811 174.900 -0.173 0.000 0.982 36 G CA -0.490 44.497 45.100 -0.189 0.000 0.650 36 G HN 0.050 nan 8.290 nan 0.000 0.527 37 L N 0.412 121.540 121.223 -0.157 0.000 2.461 37 L HA 0.326 4.665 4.340 -0.002 0.000 0.272 37 L C 0.691 177.410 176.870 -0.251 0.000 1.197 37 L CA 0.421 55.165 54.840 -0.161 0.000 0.836 37 L CB 0.558 42.550 42.059 -0.111 0.000 1.105 37 L HN 0.043 nan 8.230 nan 0.000 0.477 38 K N 3.830 124.025 120.400 -0.343 0.000 2.172 38 K HA 0.512 4.831 4.320 -0.002 0.000 0.276 38 K C -0.395 175.697 176.600 -0.847 0.000 1.013 38 K CA -0.323 55.585 56.287 -0.631 0.000 0.913 38 K CB 1.550 33.614 32.500 -0.726 0.000 1.055 38 K HN 0.424 nan 8.250 nan 0.000 0.461 39 I N 4.043 124.020 120.570 -0.988 0.000 2.382 39 I HA 0.340 4.509 4.170 -0.002 0.000 0.286 39 I C -0.722 174.815 176.117 -0.966 0.000 1.002 39 I CA -0.652 60.239 61.300 -0.683 0.000 1.135 39 I CB 0.637 38.456 38.000 -0.300 0.000 1.288 39 I HN 0.338 nan 8.210 nan 0.000 0.448 40 F N 5.914 125.686 119.950 -0.296 0.000 2.546 40 F HA 0.532 5.058 4.527 -0.002 0.000 0.320 40 F C 0.068 175.792 175.800 -0.126 0.000 1.076 40 F CA -1.039 56.785 58.000 -0.294 0.000 0.928 40 F CB 1.797 40.562 39.000 -0.392 0.000 1.189 40 F HN 0.103 nan 8.300 nan 0.000 0.465 41 I N 2.319 122.860 120.570 -0.048 0.000 2.440 41 I HA 0.497 4.666 4.170 -0.002 0.000 0.294 41 I C -0.024 176.170 176.117 0.128 0.000 0.995 41 I CA -0.558 60.740 61.300 -0.003 0.000 1.306 41 I CB 1.081 38.953 38.000 -0.213 0.000 1.407 41 I HN 0.666 nan 8.210 nan 0.000 0.501 42 A N 4.605 127.523 122.820 0.164 0.000 2.522 42 A HA 0.612 4.931 4.320 -0.002 0.000 0.285 42 A C -0.267 177.364 177.584 0.080 0.000 1.198 42 A CA -0.438 51.689 52.037 0.151 0.000 0.742 42 A CB 1.212 20.328 19.000 0.194 0.000 1.176 42 A HN 0.696 nan 8.150 nan 0.000 0.444 43 T N 0.304 114.888 114.554 0.051 0.000 2.896 43 T HA 0.569 4.918 4.350 -0.002 0.000 0.297 43 T C 1.193 175.867 174.700 -0.043 0.000 1.108 43 T CA 0.425 62.489 62.100 -0.060 0.000 1.004 43 T CB 1.515 70.332 68.868 -0.086 0.000 1.159 43 T HN 0.928 nan 8.240 nan 0.000 0.499 44 G N 1.633 110.319 108.800 -0.190 0.000 2.572 44 G HA2 0.095 4.054 3.960 -0.002 0.000 0.216 44 G HA3 0.095 4.054 3.960 -0.002 0.000 0.216 44 G C 0.620 175.576 174.900 0.093 0.000 1.133 44 G CA 0.027 45.134 45.100 0.012 0.000 0.791 44 G HN 0.643 nan 8.290 nan 0.000 0.538 45 R N 1.048 121.506 120.500 -0.070 0.000 2.594 45 R HA 0.260 4.599 4.340 -0.002 0.000 0.272 45 R C -2.354 174.028 176.300 0.136 0.000 1.074 45 R CA -1.400 54.752 56.100 0.087 0.000 1.105 45 R CB 0.544 30.832 30.300 -0.021 0.000 1.008 45 R HN 0.121 nan 8.270 nan 0.000 0.472 46 P HA 0.042 nan 4.420 nan 0.000 0.279 46 P C -0.310 177.056 177.300 0.109 0.000 1.252 46 P CA -0.417 62.756 63.100 0.121 0.000 0.811 46 P CB 0.863 32.608 31.700 0.075 0.000 1.035 47 K N 1.742 122.206 120.400 0.106 0.000 2.160 47 K HA -0.207 4.112 4.320 -0.002 0.000 0.206 47 K C 1.703 178.324 176.600 0.036 0.000 1.047 47 K CA 1.843 58.182 56.287 0.087 0.000 0.930 47 K CB -0.703 31.828 32.500 0.052 0.000 0.720 47 K HN 0.430 nan 8.250 nan 0.000 0.450 48 A N 1.340 124.174 122.820 0.024 0.000 2.125 48 A HA -0.065 4.254 4.320 -0.002 0.000 0.219 48 A C 1.796 179.416 177.584 0.059 0.000 1.156 48 A CA 1.418 53.474 52.037 0.030 0.000 0.671 48 A CB -0.589 18.430 19.000 0.032 0.000 0.794 48 A HN 0.616 nan 8.150 nan 0.000 0.459 49 I N -4.400 116.220 120.570 0.082 0.000 3.947 49 I HA 0.435 4.604 4.170 -0.002 0.000 0.327 49 I C -0.335 175.818 176.117 0.060 0.000 1.519 49 I CA -0.395 60.960 61.300 0.091 0.000 1.122 49 I CB 0.317 38.410 38.000 0.155 0.000 1.146 49 I HN -0.059 nan 8.210 nan 0.000 0.442 50 I N 4.705 125.307 120.570 0.053 0.000 2.293 50 I HA 0.079 4.248 4.170 -0.002 0.000 0.299 50 I C 0.409 176.545 176.117 0.032 0.000 1.153 50 I CA 0.046 61.372 61.300 0.043 0.000 1.302 50 I CB 0.048 38.095 38.000 0.078 0.000 1.460 50 I HN 0.432 nan 8.210 nan 0.000 0.552 51 N N 4.690 123.401 118.700 0.018 0.000 2.282 51 N HA -0.003 4.736 4.740 -0.002 0.000 0.240 51 N C 0.071 175.583 175.510 0.004 0.000 1.182 51 N CA -0.341 52.718 53.050 0.015 0.000 0.874 51 N CB -0.049 38.450 38.487 0.020 0.000 1.126 51 N HN 0.508 nan 8.380 nan 0.000 0.516 52 N N 0.034 118.728 118.700 -0.009 0.000 2.240 52 N HA 0.138 4.877 4.740 -0.002 0.000 0.240 52 N C -0.021 175.467 175.510 -0.037 0.000 1.277 52 N CA -0.330 52.702 53.050 -0.030 0.000 0.873 52 N CB -0.147 38.304 38.487 -0.060 0.000 1.222 52 N HN 0.184 nan 8.380 nan 0.000 0.507 53 L N 0.546 121.762 121.223 -0.012 0.000 2.959 53 L HA 0.233 4.572 4.340 -0.002 0.000 0.259 53 L C 1.560 178.424 176.870 -0.009 0.000 1.185 53 L CA 0.112 54.944 54.840 -0.014 0.000 0.998 53 L CB 0.235 42.315 42.059 0.034 0.000 1.337 53 L HN 0.153 nan 8.230 nan 0.000 0.555 54 S N -0.671 115.024 115.700 -0.008 0.000 2.419 54 S HA -0.215 4.254 4.470 -0.002 0.000 0.235 54 S C 1.504 176.088 174.600 -0.026 0.000 1.019 54 S CA 1.178 59.374 58.200 -0.007 0.000 0.982 54 S CB -0.126 63.070 63.200 -0.006 0.000 0.789 54 S HN 0.495 nan 8.310 nan 0.000 0.490 55 E N 1.328 121.502 120.200 -0.043 0.000 2.085 55 E HA -0.063 4.286 4.350 -0.002 0.000 0.194 55 E C 2.009 178.563 176.600 -0.077 0.000 0.994 55 E CA 1.581 57.945 56.400 -0.060 0.000 0.801 55 E CB -0.361 29.296 29.700 -0.072 0.000 0.743 55 E HN 0.572 nan 8.360 nan 0.000 0.453 56 L N 0.191 121.362 121.223 -0.088 0.000 2.162 56 L HA -0.090 4.249 4.340 -0.002 0.000 0.205 56 L C 2.387 179.210 176.870 -0.080 0.000 1.086 56 L CA 0.722 55.494 54.840 -0.115 0.000 0.778 56 L CB -0.269 41.698 42.059 -0.153 0.000 0.928 56 L HN 0.077 nan 8.230 nan 0.000 0.446 57 Q N 0.131 119.916 119.800 -0.025 0.000 2.119 57 Q HA -0.175 4.164 4.340 -0.002 0.000 0.201 57 Q C 1.459 177.454 176.000 -0.007 0.000 0.972 57 Q CA 1.342 57.155 55.803 0.017 0.000 0.847 57 Q CB 0.008 28.785 28.738 0.064 0.000 0.903 57 Q HN 0.418 nan 8.270 nan 0.000 0.433 58 D N 0.024 120.411 120.400 -0.021 0.000 2.312 58 D HA -0.055 4.584 4.640 -0.002 0.000 0.211 58 D C 1.118 177.390 176.300 -0.047 0.000 0.964 58 D CA 0.738 54.722 54.000 -0.025 0.000 0.877 58 D CB 0.061 40.847 40.800 -0.024 0.000 0.924 58 D HN 0.119 nan 8.370 nan 0.000 0.515 59 R N 0.115 120.571 120.500 -0.074 0.000 2.317 59 R HA 0.121 4.460 4.340 -0.002 0.000 0.208 59 R C -0.149 176.060 176.300 -0.152 0.000 0.914 59 R CA -0.075 55.961 56.100 -0.107 0.000 1.060 59 R CB -0.059 30.166 30.300 -0.126 0.000 1.015 59 R HN 0.062 nan 8.270 nan 0.000 0.498 60 N N 0.068 118.697 118.700 -0.118 0.000 2.740 60 N HA -0.185 4.554 4.740 -0.002 0.000 0.248 60 N C -0.040 175.318 175.510 -0.254 0.000 1.062 60 N CA 0.187 53.159 53.050 -0.129 0.000 0.704 60 N CB -0.896 37.536 38.487 -0.092 0.000 0.968 60 N HN 0.238 nan 8.380 nan 0.000 0.547 61 L N -0.680 120.391 121.223 -0.253 0.000 2.616 61 L HA 0.317 4.656 4.340 -0.002 0.000 0.229 61 L C 0.508 177.242 176.870 -0.227 0.000 1.110 61 L CA 0.199 54.842 54.840 -0.327 0.000 0.884 61 L CB 0.251 42.141 42.059 -0.280 0.000 1.115 61 L HN 0.243 nan 8.230 nan 0.000 0.481 62 I N 0.268 120.728 120.570 -0.182 0.000 2.353 62 I HA 0.083 4.252 4.170 -0.002 0.000 0.293 62 I C 0.404 176.417 176.117 -0.173 0.000 0.992 62 I CA -0.117 61.037 61.300 -0.242 0.000 1.268 62 I CB 1.590 39.429 38.000 -0.267 0.000 1.387 62 I HN 0.017 nan 8.210 nan 0.000 0.478 63 D N 4.618 124.833 120.400 -0.308 0.000 2.367 63 D HA 0.229 4.868 4.640 -0.002 0.000 0.207 63 D C 0.647 177.049 176.300 0.170 0.000 1.034 63 D CA 0.410 54.324 54.000 -0.143 0.000 0.861 63 D CB 1.222 41.737 40.800 -0.475 0.000 0.943 63 D HN 0.757 nan 8.370 nan 0.000 0.515 64 G N -0.331 108.543 108.800 0.123 0.000 2.368 64 G HA2 0.381 4.340 3.960 -0.002 0.000 0.293 64 G HA3 0.381 4.340 3.960 -0.002 0.000 0.293 64 G C -2.223 172.670 174.900 -0.010 0.000 1.467 64 G CA -0.836 44.460 45.100 0.327 0.000 0.804 64 G HN -0.053 nan 8.290 nan 0.000 0.535 65 Y N -0.686 119.480 120.300 -0.223 0.000 2.457 65 Y HA 0.646 5.196 4.550 -0.001 0.000 0.343 65 Y C 0.165 175.868 175.900 -0.329 0.000 0.994 65 Y CA -0.727 57.146 58.100 -0.379 0.000 1.031 65 Y CB 2.430 40.299 38.460 -0.985 0.000 1.246 65 Y HN 0.451 nan 8.280 nan 0.000 0.449 66 I N 3.765 124.358 120.570 0.039 0.000 2.328 66 I HA 0.392 4.561 4.170 -0.002 0.000 0.287 66 I C -0.118 176.081 176.117 0.137 0.000 1.012 66 I CA -0.271 61.078 61.300 0.081 0.000 1.195 66 I CB 1.100 39.154 38.000 0.089 0.000 1.350 66 I HN 0.689 nan 8.210 nan 0.000 0.464 67 T N 2.172 116.847 114.554 0.202 0.000 2.926 67 T HA 0.578 4.927 4.350 -0.002 0.000 0.289 67 T C 0.319 175.161 174.700 0.238 0.000 1.054 67 T CA -0.838 61.408 62.100 0.243 0.000 1.015 67 T CB 1.689 70.771 68.868 0.356 0.000 1.167 67 T HN 0.579 nan 8.240 nan 0.000 0.526 68 M N 1.644 121.364 119.600 0.200 0.000 2.302 68 M HA -0.222 4.257 4.480 -0.002 0.000 0.200 68 M C 0.074 176.483 176.300 0.182 0.000 0.366 68 M CA 0.435 55.851 55.300 0.194 0.000 0.440 68 M CB -2.025 30.688 32.600 0.188 0.000 1.475 68 M HN 0.932 nan 8.290 nan 0.000 0.905 69 N N -1.207 117.587 118.700 0.157 0.000 2.714 69 N HA -0.211 4.528 4.740 -0.002 0.000 0.250 69 N C 0.864 176.448 175.510 0.122 0.000 1.117 69 N CA 1.643 54.773 53.050 0.132 0.000 0.719 69 N CB -1.345 37.229 38.487 0.145 0.000 1.081 69 N HN 1.086 nan 8.380 nan 0.000 0.557 70 G N -1.654 107.234 108.800 0.146 0.000 2.195 70 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.224 70 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.224 70 G C 0.790 175.859 174.900 0.282 0.000 0.990 70 G CA 0.673 45.867 45.100 0.157 0.000 0.639 70 G HN 0.941 nan 8.290 nan 0.000 0.514 71 A N -1.003 121.970 122.820 0.255 0.000 2.238 71 A HA 0.592 4.911 4.320 -0.002 0.000 0.208 71 A C 0.425 178.149 177.584 0.233 0.000 1.177 71 A CA 1.339 53.527 52.037 0.251 0.000 0.804 71 A CB 0.001 19.108 19.000 0.178 0.000 0.823 71 A HN 1.371 nan 8.150 nan 0.000 0.482 72 Y N -1.023 119.359 120.300 0.137 0.000 2.287 72 Y HA 0.428 4.977 4.550 -0.002 0.000 0.325 72 Y C -1.125 174.923 175.900 0.246 0.000 1.139 72 Y CA -1.237 56.946 58.100 0.137 0.000 1.167 72 Y CB 0.875 39.410 38.460 0.125 0.000 1.158 72 Y HN 0.073 nan 8.280 nan 0.000 0.434 73 C N 6.653 125.954 119.300 0.002 0.000 2.507 73 C HA 0.860 5.319 4.460 -0.002 0.000 0.319 73 C C -0.964 174.060 174.990 0.058 0.000 1.208 73 C CA -0.915 58.134 59.018 0.051 0.000 1.619 73 C CB -0.051 27.742 27.740 0.088 0.000 2.230 73 C HN 0.737 nan 8.230 nan 0.000 0.492 74 F N -0.052 119.908 119.950 0.018 0.000 2.654 74 F HA 0.806 5.333 4.527 -0.001 0.000 0.308 74 F C -1.246 174.618 175.800 0.107 0.000 1.108 74 F CA -1.159 56.836 58.000 -0.007 0.000 0.957 74 F CB 0.996 39.987 39.000 -0.014 0.000 1.309 74 F HN 0.200 nan 8.300 nan 0.000 0.446 75 V N 2.993 123.035 119.914 0.212 0.000 2.380 75 V HA 0.712 4.831 4.120 -0.002 0.000 0.286 75 V C 0.586 176.833 176.094 0.255 0.000 1.015 75 V CA 0.091 62.502 62.300 0.185 0.000 0.834 75 V CB 0.320 32.066 31.823 -0.128 0.000 1.009 75 V HN 1.567 nan 8.190 nan 0.000 0.428 76 G N 4.988 114.003 108.800 0.359 0.000 2.536 76 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.280 76 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.280 76 G C 0.517 175.578 174.900 0.270 0.000 1.152 76 G CA 0.472 45.743 45.100 0.286 0.000 0.970 76 G HN 0.571 nan 8.290 nan 0.000 0.549 77 E N 1.751 122.043 120.200 0.154 0.000 2.479 77 E HA 0.130 4.479 4.350 -0.002 0.000 0.193 77 E C 1.016 177.656 176.600 0.066 0.000 1.049 77 E CA 0.375 56.820 56.400 0.076 0.000 0.870 77 E CB 0.444 30.172 29.700 0.047 0.000 0.944 77 E HN 0.624 nan 8.360 nan 0.000 0.492 78 E N 1.430 121.693 120.200 0.105 0.000 2.089 78 E HA 0.180 4.529 4.350 -0.002 0.000 0.284 78 E C -0.651 175.989 176.600 0.067 0.000 1.023 78 E CA -0.323 56.118 56.400 0.069 0.000 0.819 78 E CB 0.944 30.680 29.700 0.060 0.000 1.076 78 E HN -0.245 nan 8.360 nan 0.000 0.396 79 V N 7.517 127.439 119.914 0.013 0.000 2.479 79 V HA -0.015 4.104 4.120 -0.002 0.000 0.281 79 V C 1.255 177.324 176.094 -0.040 0.000 1.031 79 V CA 0.420 62.682 62.300 -0.064 0.000 1.038 79 V CB 0.415 32.136 31.823 -0.172 0.000 0.981 79 V HN 0.705 nan 8.190 nan 0.000 0.478 80 I N 2.614 123.168 120.570 -0.028 0.000 3.941 80 I HA 0.420 4.589 4.170 -0.002 0.000 0.321 80 I C 0.181 176.364 176.117 0.110 0.000 1.284 80 I CA 0.272 61.585 61.300 0.021 0.000 1.226 80 I CB 0.354 38.340 38.000 -0.023 0.000 1.045 80 I HN 0.527 nan 8.210 nan 0.000 0.420 81 Y N 2.576 122.822 120.300 -0.089 0.000 2.521 81 Y HA 0.518 5.068 4.550 -0.001 0.000 0.326 81 Y C -1.845 174.000 175.900 -0.092 0.000 1.176 81 Y CA -1.560 56.503 58.100 -0.061 0.000 1.079 81 Y CB 1.098 39.537 38.460 -0.035 0.000 1.341 81 Y HN 0.253 nan 8.280 nan 0.000 0.456 82 K N 2.448 122.189 120.400 -1.100 0.000 2.555 82 K HA 0.909 5.228 4.320 -0.002 0.000 0.279 82 K C -1.628 174.479 176.600 -0.821 0.000 0.986 82 K CA -0.652 55.206 56.287 -0.714 0.000 0.880 82 K CB 2.125 34.498 32.500 -0.212 0.000 1.474 82 K HN 0.877 nan 8.250 nan 0.000 0.433 83 S N -0.350 115.146 115.700 -0.340 0.000 2.671 83 S HA 0.900 5.369 4.470 -0.002 0.000 0.277 83 S C -1.297 173.289 174.600 -0.023 0.000 1.165 83 S CA -0.617 57.488 58.200 -0.158 0.000 0.822 83 S CB 1.718 64.911 63.200 -0.013 0.000 1.150 83 S HN 1.106 nan 8.310 nan 0.000 0.479 84 A N 0.378 123.204 122.820 0.010 0.000 2.498 84 A HA 0.804 5.123 4.320 -0.002 0.000 0.298 84 A C -0.921 176.693 177.584 0.050 0.000 1.075 84 A CA -0.935 51.122 52.037 0.034 0.000 0.714 84 A CB 0.877 19.894 19.000 0.028 0.000 1.299 84 A HN 0.839 nan 8.150 nan 0.000 0.407 85 I N 1.667 122.274 120.570 0.061 0.000 2.472 85 I HA 0.272 4.441 4.170 -0.002 0.000 0.290 85 I C -2.038 174.115 176.117 0.060 0.000 1.016 85 I CA -1.874 59.465 61.300 0.065 0.000 1.348 85 I CB 1.406 39.455 38.000 0.080 0.000 1.417 85 I HN 0.388 nan 8.210 nan 0.000 0.521 86 P HA -0.059 nan 4.420 nan 0.000 0.262 86 P C 0.095 177.427 177.300 0.053 0.000 1.182 86 P CA 0.156 63.283 63.100 0.046 0.000 0.761 86 P CB 0.545 32.269 31.700 0.039 0.000 0.795 87 Q N 2.848 122.676 119.800 0.048 0.000 2.135 87 Q HA -0.223 4.116 4.340 -0.002 0.000 0.204 87 Q C 1.491 177.523 176.000 0.053 0.000 0.981 87 Q CA 1.824 57.658 55.803 0.052 0.000 0.856 87 Q CB -0.346 28.416 28.738 0.040 0.000 0.902 87 Q HN 0.500 nan 8.270 nan 0.000 0.425 88 E N -0.191 120.035 120.200 0.043 0.000 2.171 88 E HA -0.229 4.120 4.350 -0.002 0.000 0.197 88 E C 1.757 178.386 176.600 0.049 0.000 0.997 88 E CA 1.341 57.766 56.400 0.040 0.000 0.810 88 E CB -0.031 29.687 29.700 0.030 0.000 0.738 88 E HN 0.530 nan 8.360 nan 0.000 0.467 89 E N 0.097 120.329 120.200 0.053 0.000 2.170 89 E HA -0.078 4.271 4.350 -0.002 0.000 0.191 89 E C 2.180 178.837 176.600 0.095 0.000 0.981 89 E CA 0.433 56.867 56.400 0.056 0.000 0.830 89 E CB 0.261 29.987 29.700 0.042 0.000 0.775 89 E HN 0.061 nan 8.360 nan 0.000 0.470 90 V N 1.916 121.901 119.914 0.120 0.000 2.343 90 V HA -0.264 3.855 4.120 -0.002 0.000 0.247 90 V C 2.117 178.334 176.094 0.205 0.000 1.051 90 V CA 1.740 64.161 62.300 0.200 0.000 1.036 90 V CB -0.344 31.593 31.823 0.189 0.000 0.654 90 V HN 0.179 nan 8.190 nan 0.000 0.451 91 K N 0.175 120.649 120.400 0.122 0.000 2.057 91 K HA -0.092 4.227 4.320 -0.002 0.000 0.206 91 K C 2.311 178.971 176.600 0.100 0.000 1.050 91 K CA 1.404 57.748 56.287 0.095 0.000 0.935 91 K CB -0.385 32.149 32.500 0.057 0.000 0.715 91 K HN 0.471 nan 8.250 nan 0.000 0.439 92 A N 1.203 124.076 122.820 0.089 0.000 1.898 92 A HA -0.184 4.134 4.320 -0.002 0.000 0.216 92 A C 2.115 179.770 177.584 0.118 0.000 1.181 92 A CA 1.476 53.560 52.037 0.079 0.000 0.620 92 A CB -0.367 18.659 19.000 0.042 0.000 0.819 92 A HN 0.227 nan 8.150 nan 0.000 0.442 93 M N 0.212 119.896 119.600 0.141 0.000 2.175 93 M HA 0.053 4.532 4.480 -0.002 0.000 0.264 93 M C 2.120 178.593 176.300 0.289 0.000 1.063 93 M CA 1.559 56.972 55.300 0.189 0.000 1.119 93 M CB -0.676 32.025 32.600 0.169 0.000 1.377 93 M HN 0.360 nan 8.290 nan 0.000 0.415 94 A N -0.222 122.803 122.820 0.343 0.000 1.902 94 A HA 0.025 4.344 4.320 -0.002 0.000 0.217 94 A C 2.367 179.901 177.584 -0.082 0.000 1.181 94 A CA 2.083 54.330 52.037 0.349 0.000 0.623 94 A CB -1.437 17.758 19.000 0.325 0.000 0.818 94 A HN 0.627 nan 8.150 nan 0.000 0.443 95 A N -1.467 121.350 122.820 -0.005 0.000 1.930 95 A HA -0.002 4.317 4.320 -0.002 0.000 0.217 95 A C 2.038 179.592 177.584 -0.050 0.000 1.175 95 A CA 1.534 53.528 52.037 -0.072 0.000 0.627 95 A CB -0.641 18.363 19.000 0.008 0.000 0.815 95 A HN 0.687 nan 8.150 nan 0.000 0.443 96 F N 0.143 120.035 119.950 -0.098 0.000 2.163 96 F HA -0.174 4.352 4.527 -0.002 0.000 0.297 96 F C 2.376 178.113 175.800 -0.106 0.000 1.094 96 F CA 1.667 59.624 58.000 -0.072 0.000 1.290 96 F CB -0.500 38.489 39.000 -0.020 0.000 1.017 96 F HN 0.279 nan 8.300 nan 0.000 0.483 97 C N 0.308 119.622 119.300 0.024 0.000 2.446 97 C HA -0.128 4.331 4.460 -0.002 0.000 0.277 97 C C 2.711 177.484 174.990 -0.362 0.000 1.275 97 C CA 1.283 60.250 59.018 -0.085 0.000 1.727 97 C CB -1.112 26.761 27.740 0.221 0.000 2.010 97 C HN 0.621 nan 8.230 nan 0.000 0.486 98 E N 1.137 120.860 120.200 -0.795 0.000 2.051 98 E HA -0.241 4.108 4.350 -0.002 0.000 0.192 98 E C 2.282 178.682 176.600 -0.333 0.000 0.991 98 E CA 1.138 57.078 56.400 -0.766 0.000 0.799 98 E CB -0.168 29.005 29.700 -0.879 0.000 0.748 98 E HN 0.491 nan 8.360 nan 0.000 0.449 99 K N 0.209 120.424 120.400 -0.308 0.000 2.097 99 K HA -0.149 4.170 4.320 -0.002 0.000 0.206 99 K C 1.754 178.200 176.600 -0.256 0.000 1.049 99 K CA 1.074 57.221 56.287 -0.233 0.000 0.933 99 K CB 0.137 32.508 32.500 -0.216 0.000 0.717 99 K HN -0.024 nan 8.250 nan 0.000 0.442 100 K N -0.721 119.457 120.400 -0.369 0.000 2.418 100 K HA 0.010 4.329 4.320 -0.002 0.000 0.195 100 K C 0.797 177.290 176.600 -0.178 0.000 1.035 100 K CA 0.855 56.939 56.287 -0.338 0.000 1.003 100 K CB 0.337 32.505 32.500 -0.552 0.000 0.793 100 K HN 0.437 nan 8.250 nan 0.000 0.494 101 G N 2.031 110.753 108.800 -0.130 0.000 2.225 101 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.264 101 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.264 101 G C 0.085 174.987 174.900 0.004 0.000 1.060 101 G CA 0.425 45.501 45.100 -0.039 0.000 0.833 101 G HN 0.216 nan 8.290 nan 0.000 0.498 102 V N -3.302 116.633 119.914 0.036 0.000 2.960 102 V HA 0.981 5.100 4.120 -0.002 0.000 0.315 102 V C -2.274 173.947 176.094 0.212 0.000 1.087 102 V CA -2.866 59.493 62.300 0.099 0.000 0.982 102 V CB 2.307 34.198 31.823 0.114 0.000 1.039 102 V HN 0.079 nan 8.190 nan 0.000 0.437 103 P HA 0.495 nan 4.420 nan 0.000 0.276 103 P C -0.938 176.503 177.300 0.235 0.000 1.244 103 P CA -0.364 62.784 63.100 0.081 0.000 0.801 103 P CB 1.153 32.693 31.700 -0.265 0.000 1.006 104 C N 3.209 122.617 119.300 0.181 0.000 2.782 104 C HA 0.575 5.034 4.460 -0.002 0.000 0.328 104 C C -0.637 174.316 174.990 -0.062 0.000 1.145 104 C CA -0.586 58.500 59.018 0.113 0.000 1.358 104 C CB -0.093 27.767 27.740 0.199 0.000 1.841 104 C HN 0.476 nan 8.230 nan 0.000 0.477 105 I N 4.747 125.209 120.570 -0.180 0.000 2.385 105 I HA 0.465 4.634 4.170 -0.002 0.000 0.294 105 I C -0.802 175.099 176.117 -0.361 0.000 0.988 105 I CA -0.016 61.190 61.300 -0.156 0.000 1.265 105 I CB 0.949 38.863 38.000 -0.144 0.000 1.388 105 I HN 0.475 nan 8.210 nan 0.000 0.480 106 F N 5.318 125.273 119.950 0.008 0.000 2.460 106 F HA 0.445 4.972 4.527 -0.000 0.000 0.341 106 F C -0.281 175.530 175.800 0.018 0.000 1.130 106 F CA -0.824 57.192 58.000 0.026 0.000 0.962 106 F CB 1.624 40.635 39.000 0.020 0.000 1.171 106 F HN -0.030 nan 8.300 nan 0.000 0.436 107 V N 3.346 123.335 119.914 0.126 0.000 2.370 107 V HA 0.400 4.519 4.120 -0.002 0.000 0.283 107 V C -0.074 176.047 176.094 0.045 0.000 1.023 107 V CA -0.843 61.501 62.300 0.074 0.000 0.857 107 V CB 1.160 33.011 31.823 0.047 0.000 0.985 107 V HN 0.723 nan 8.190 nan 0.000 0.443 108 E N 2.123 122.329 120.200 0.011 0.000 2.284 108 E HA 0.300 4.649 4.350 -0.002 0.000 0.255 108 E C 0.843 177.342 176.600 -0.167 0.000 1.052 108 E CA -0.610 55.765 56.400 -0.041 0.000 0.904 108 E CB 1.489 31.183 29.700 -0.010 0.000 1.217 108 E HN 0.754 nan 8.360 nan 0.000 0.438 109 E N 0.031 120.081 120.200 -0.250 0.000 2.085 109 E HA -0.218 4.131 4.350 -0.002 0.000 0.194 109 E C 0.533 176.726 176.600 -0.678 0.000 0.994 109 E CA 1.312 57.380 56.400 -0.553 0.000 0.801 109 E CB 0.171 29.534 29.700 -0.562 0.000 0.743 109 E HN 0.403 nan 8.360 nan 0.000 0.453 110 H N -0.891 118.115 119.070 -0.108 0.000 2.665 110 H HA 0.397 4.952 4.556 -0.002 0.000 0.248 110 H C -0.556 174.739 175.328 -0.055 0.000 1.175 110 H CA -0.294 55.702 56.048 -0.086 0.000 0.952 110 H CB 0.304 30.031 29.762 -0.059 0.000 1.883 110 H HN 0.008 nan 8.280 nan 0.000 0.623 111 N N 0.751 119.466 118.700 0.026 0.000 2.598 111 N HA 0.330 5.069 4.740 -0.002 0.000 0.263 111 N C -1.287 174.238 175.510 0.024 0.000 1.254 111 N CA -0.421 52.648 53.050 0.031 0.000 0.863 111 N CB 3.353 41.861 38.487 0.034 0.000 1.586 111 N HN 0.110 nan 8.380 nan 0.000 0.491 112 I N 0.464 121.058 120.570 0.040 0.000 2.619 112 I HA 0.528 4.697 4.170 -0.002 0.000 0.292 112 I C -1.021 175.135 176.117 0.066 0.000 1.100 112 I CA -0.146 61.190 61.300 0.061 0.000 1.043 112 I CB 1.639 39.681 38.000 0.071 0.000 1.239 112 I HN 0.429 nan 8.210 nan 0.000 0.420 113 S N 4.943 120.696 115.700 0.089 0.000 2.627 113 S HA 0.685 5.154 4.470 -0.002 0.000 0.283 113 S C -1.441 173.210 174.600 0.085 0.000 1.127 113 S CA -0.580 57.663 58.200 0.071 0.000 0.863 113 S CB 2.339 65.574 63.200 0.058 0.000 1.121 113 S HN 0.508 nan 8.310 nan 0.000 0.479 114 V N 0.705 120.635 119.914 0.027 0.000 2.789 114 V HA 0.631 4.750 4.120 -0.002 0.000 0.311 114 V C -1.300 174.732 176.094 -0.104 0.000 1.073 114 V CA -0.458 61.830 62.300 -0.021 0.000 0.921 114 V CB 1.231 33.009 31.823 -0.075 0.000 1.009 114 V HN 1.097 nan 8.190 nan 0.000 0.426 115 C N 5.726 124.907 119.300 -0.198 0.000 2.329 115 C HA 0.551 5.010 4.460 -0.002 0.000 0.329 115 C C 0.128 174.869 174.990 -0.417 0.000 1.275 115 C CA -0.721 57.980 59.018 -0.527 0.000 1.726 115 C CB 0.881 27.809 27.740 -1.354 0.000 2.291 115 C HN 0.951 nan 8.230 nan 0.000 0.514 116 Q N 0.585 120.225 119.800 -0.267 0.000 2.439 116 Q HA -0.167 4.172 4.340 -0.002 0.000 0.325 116 Q C -2.107 173.832 176.000 -0.103 0.000 1.372 116 Q CA 0.612 56.359 55.803 -0.094 0.000 0.909 116 Q CB -1.506 27.271 28.738 0.065 0.000 1.167 116 Q HN 0.682 nan 8.270 nan 0.000 0.418 117 P HA 0.020 nan 4.420 nan 0.000 0.266 117 P C 0.190 177.394 177.300 -0.159 0.000 1.195 117 P CA 0.424 63.404 63.100 -0.200 0.000 0.768 117 P CB 0.677 32.289 31.700 -0.146 0.000 0.838 118 N N 1.181 119.749 118.700 -0.221 0.000 3.343 118 N HA 0.105 4.844 4.740 -0.002 0.000 0.330 118 N C 0.899 176.314 175.510 -0.159 0.000 1.560 118 N CA -0.544 52.421 53.050 -0.142 0.000 0.752 118 N CB -0.147 38.280 38.487 -0.099 0.000 1.863 118 N HN 0.172 nan 8.380 nan 0.000 0.636 119 E N -0.294 119.849 120.200 -0.095 0.000 2.118 119 E HA -0.091 4.258 4.350 -0.002 0.000 0.195 119 E C 1.446 177.989 176.600 -0.095 0.000 0.992 119 E CA 1.782 58.140 56.400 -0.070 0.000 0.804 119 E CB -0.261 29.423 29.700 -0.027 0.000 0.741 119 E HN 0.555 nan 8.360 nan 0.000 0.458 120 M N -0.285 119.241 119.600 -0.122 0.000 2.296 120 M HA -0.081 4.398 4.480 -0.002 0.000 0.265 120 M C 2.126 178.291 176.300 -0.224 0.000 1.064 120 M CA 0.823 56.081 55.300 -0.070 0.000 1.109 120 M CB -0.638 31.985 32.600 0.037 0.000 1.396 120 M HN 0.086 nan 8.290 nan 0.000 0.430 121 V N 0.305 119.885 119.914 -0.556 0.000 2.407 121 V HA -0.196 3.923 4.120 -0.002 0.000 0.245 121 V C 2.504 178.254 176.094 -0.572 0.000 1.041 121 V CA 1.530 63.361 62.300 -0.782 0.000 1.040 121 V CB -0.696 30.569 31.823 -0.930 0.000 0.671 121 V HN 0.463 nan 8.190 nan 0.000 0.455 122 K N 0.653 120.845 120.400 -0.347 0.000 2.057 122 K HA -0.209 4.110 4.320 -0.002 0.000 0.206 122 K C 2.306 178.897 176.600 -0.014 0.000 1.050 122 K CA 1.655 57.862 56.287 -0.133 0.000 0.935 122 K CB -0.130 32.371 32.500 0.003 0.000 0.715 122 K HN 0.357 nan 8.250 nan 0.000 0.439 123 K N 0.360 120.758 120.400 -0.003 0.000 1.985 123 K HA -0.137 4.182 4.320 -0.002 0.000 0.210 123 K C 2.028 178.708 176.600 0.133 0.000 1.047 123 K CA 1.424 57.751 56.287 0.068 0.000 0.932 123 K CB 0.018 32.549 32.500 0.053 0.000 0.716 123 K HN 0.099 nan 8.250 nan 0.000 0.439 124 I N 0.048 120.706 120.570 0.148 0.000 2.364 124 I HA -0.122 4.047 4.170 -0.002 0.000 0.241 124 I C 2.336 178.611 176.117 0.264 0.000 1.082 124 I CA 0.988 62.427 61.300 0.231 0.000 1.401 124 I CB -1.219 36.995 38.000 0.357 0.000 1.126 124 I HN 0.082 nan 8.210 nan 0.000 0.429 125 F N 0.561 120.487 119.950 -0.039 0.000 2.206 125 F HA -0.150 4.376 4.527 -0.002 0.000 0.298 125 F C 2.493 178.347 175.800 0.090 0.000 1.090 125 F CA 1.481 59.442 58.000 -0.065 0.000 1.323 125 F CB -0.505 38.325 39.000 -0.285 0.000 1.028 125 F HN 0.045 nan 8.300 nan 0.000 0.492 126 Y N -1.290 119.141 120.300 0.218 0.000 2.314 126 Y HA -0.066 4.483 4.550 -0.002 0.000 0.294 126 Y C 2.210 178.143 175.900 0.056 0.000 1.139 126 Y CA -0.046 58.116 58.100 0.103 0.000 1.162 126 Y CB -0.272 38.224 38.460 0.061 0.000 1.121 126 Y HN -0.195 nan 8.280 nan 0.000 0.529 127 D N 0.239 120.786 120.400 0.244 0.000 2.117 127 D HA -0.154 4.485 4.640 -0.002 0.000 0.198 127 D C 1.641 178.112 176.300 0.285 0.000 0.982 127 D CA 1.370 55.472 54.000 0.171 0.000 0.828 127 D CB -0.314 40.590 40.800 0.173 0.000 0.967 127 D HN 0.212 nan 8.370 nan 0.000 0.464 128 F N 0.453 120.492 119.950 0.148 0.000 2.274 128 F HA 0.165 4.691 4.527 -0.002 0.000 0.288 128 F C 1.938 177.794 175.800 0.095 0.000 1.069 128 F CA 0.560 58.652 58.000 0.154 0.000 1.343 128 F CB -0.072 38.999 39.000 0.118 0.000 1.089 128 F HN -0.188 nan 8.300 nan 0.000 0.517 129 L N -0.651 120.615 121.223 0.072 0.000 2.492 129 L HA 0.006 4.345 4.340 -0.002 0.000 0.223 129 L C 0.067 176.920 176.870 -0.027 0.000 1.132 129 L CA 0.358 55.131 54.840 -0.112 0.000 0.850 129 L CB -0.807 41.213 42.059 -0.065 0.000 0.966 129 L HN 0.217 nan 8.230 nan 0.000 0.454 130 H N -1.961 117.020 119.070 -0.148 0.000 2.839 130 H HA -0.110 4.445 4.556 -0.002 0.000 0.298 130 H C -0.197 175.113 175.328 -0.030 0.000 1.224 130 H CA -0.002 55.987 56.048 -0.098 0.000 1.144 130 H CB -2.404 27.244 29.762 -0.190 0.000 1.372 130 H HN 0.001 nan 8.280 nan 0.000 0.408 131 V N 0.836 120.836 119.914 0.144 0.000 2.649 131 V HA 0.106 4.225 4.120 -0.002 0.000 0.292 131 V C 1.215 177.397 176.094 0.146 0.000 1.055 131 V CA -0.701 61.685 62.300 0.145 0.000 1.023 131 V CB 1.147 33.064 31.823 0.158 0.000 0.992 131 V HN 0.391 nan 8.190 nan 0.000 0.480 132 N N 1.985 120.717 118.700 0.054 0.000 2.416 132 N HA 0.101 4.840 4.740 -0.002 0.000 0.246 132 N C -0.237 175.168 175.510 -0.175 0.000 1.260 132 N CA -0.197 52.812 53.050 -0.068 0.000 0.897 132 N CB 0.885 39.352 38.487 -0.033 0.000 1.110 132 N HN 0.415 nan 8.380 nan 0.000 0.439 133 V N 2.902 122.562 119.914 -0.423 0.000 2.529 133 V HA 0.027 4.146 4.120 -0.002 0.000 0.292 133 V C 0.944 176.966 176.094 -0.119 0.000 1.028 133 V CA 0.094 62.035 62.300 -0.597 0.000 1.074 133 V CB -0.103 31.408 31.823 -0.520 0.000 0.958 133 V HN 0.409 nan 8.190 nan 0.000 0.481 134 I N 7.711 128.333 120.570 0.086 0.000 2.428 134 I HA 0.304 4.473 4.170 -0.002 0.000 0.289 134 I C -1.932 174.219 176.117 0.055 0.000 1.019 134 I CA -1.854 59.511 61.300 0.109 0.000 1.351 134 I CB 1.544 39.654 38.000 0.183 0.000 1.412 134 I HN 0.478 nan 8.210 nan 0.000 0.513 135 P HA 0.078 nan 4.420 nan 0.000 0.268 135 P C -0.594 176.705 177.300 -0.001 0.000 1.204 135 P CA -0.144 62.959 63.100 0.005 0.000 0.768 135 P CB 0.338 32.038 31.700 -0.000 0.000 0.842 136 T N 2.120 116.664 114.554 -0.017 0.000 2.869 136 T HA 0.437 4.786 4.350 -0.002 0.000 0.295 136 T C 0.168 174.835 174.700 -0.055 0.000 0.987 136 T CA -0.200 61.875 62.100 -0.042 0.000 1.109 136 T CB 0.301 69.143 68.868 -0.043 0.000 0.932 136 T HN 0.351 nan 8.240 nan 0.000 0.518 137 V N 0.659 120.520 119.914 -0.088 0.000 3.078 137 V HA 0.872 4.991 4.120 -0.002 0.000 0.311 137 V C 0.051 176.052 176.094 -0.155 0.000 1.138 137 V CA -1.252 60.989 62.300 -0.098 0.000 1.007 137 V CB 1.868 33.637 31.823 -0.090 0.000 1.045 137 V HN 0.900 nan 8.190 nan 0.000 0.432 138 S N 1.308 116.937 115.700 -0.118 0.000 2.593 138 S HA 0.414 4.883 4.470 -0.002 0.000 0.269 138 S C 0.590 175.101 174.600 -0.149 0.000 1.334 138 S CA -0.072 58.065 58.200 -0.104 0.000 1.015 138 S CB 0.298 63.481 63.200 -0.027 0.000 0.912 138 S HN 0.698 nan 8.310 nan 0.000 0.541 139 F N 0.759 120.668 119.950 -0.069 0.000 2.161 139 F HA -0.063 4.462 4.527 -0.002 0.000 0.300 139 F C 2.659 178.366 175.800 -0.154 0.000 1.089 139 F CA 1.808 59.737 58.000 -0.117 0.000 1.282 139 F CB -0.350 38.632 39.000 -0.030 0.000 1.010 139 F HN 0.762 nan 8.300 nan 0.000 0.485 140 E N 0.780 121.039 120.200 0.099 0.000 2.051 140 E HA -0.224 4.125 4.350 -0.002 0.000 0.192 140 E C 1.937 178.511 176.600 -0.043 0.000 0.991 140 E CA 1.837 58.250 56.400 0.022 0.000 0.799 140 E CB -0.260 29.452 29.700 0.020 0.000 0.748 140 E HN 0.419 nan 8.360 nan 0.000 0.449 141 E N -0.200 119.960 120.200 -0.066 0.000 2.058 141 E HA -0.222 4.127 4.350 -0.002 0.000 0.194 141 E C 2.085 178.590 176.600 -0.158 0.000 0.997 141 E CA 1.030 57.376 56.400 -0.090 0.000 0.801 141 E CB -0.282 29.369 29.700 -0.082 0.000 0.746 141 E HN 0.420 nan 8.360 nan 0.000 0.450 142 A N 1.409 124.060 122.820 -0.282 0.000 1.972 142 A HA -0.204 4.115 4.320 -0.002 0.000 0.219 142 A C 2.279 179.579 177.584 -0.474 0.000 1.169 142 A CA 1.872 53.597 52.037 -0.521 0.000 0.635 142 A CB -0.641 17.624 19.000 -1.225 0.000 0.810 142 A HN 0.339 nan 8.150 nan 0.000 0.446 143 S N 0.085 115.599 115.700 -0.311 0.000 2.469 143 S HA -0.102 4.367 4.470 -0.002 0.000 0.238 143 S C 1.141 175.701 174.600 -0.066 0.000 0.998 143 S CA 1.243 59.358 58.200 -0.143 0.000 0.957 143 S CB -0.445 62.734 63.200 -0.036 0.000 0.764 143 S HN 0.584 nan 8.310 nan 0.000 0.514 144 N N 0.936 119.591 118.700 -0.075 0.000 2.236 144 N HA 0.250 4.989 4.740 -0.002 0.000 0.196 144 N C -0.250 175.247 175.510 -0.021 0.000 1.114 144 N CA 0.122 53.153 53.050 -0.032 0.000 0.859 144 N CB 0.386 38.856 38.487 -0.028 0.000 0.982 144 N HN 0.552 nan 8.380 nan 0.000 0.493 145 K N 0.840 121.222 120.400 -0.030 0.000 2.109 145 K HA 0.226 4.545 4.320 -0.002 0.000 0.243 145 K C 0.032 176.650 176.600 0.030 0.000 1.006 145 K CA -0.551 55.734 56.287 -0.002 0.000 0.917 145 K CB 1.042 33.539 32.500 -0.004 0.000 1.081 145 K HN -0.108 nan 8.250 nan 0.000 0.468 146 E N 1.822 122.041 120.200 0.030 0.000 2.070 146 E HA 0.120 4.469 4.350 -0.002 0.000 0.282 146 E C -0.800 175.830 176.600 0.050 0.000 1.104 146 E CA -0.156 56.266 56.400 0.037 0.000 0.876 146 E CB 0.752 30.466 29.700 0.024 0.000 1.055 146 E HN 0.162 nan 8.360 nan 0.000 0.401 147 V N 5.056 125.017 119.914 0.079 0.000 2.459 147 V HA 0.247 4.365 4.120 -0.002 0.000 0.295 147 V C 1.461 177.603 176.094 0.080 0.000 1.029 147 V CA -0.399 61.966 62.300 0.109 0.000 0.874 147 V CB 1.490 33.439 31.823 0.210 0.000 0.985 147 V HN 0.619 nan 8.190 nan 0.000 0.438 148 I N 2.483 123.087 120.570 0.056 0.000 2.703 148 I HA 0.129 4.298 4.170 -0.002 0.000 0.259 148 I C 0.898 177.059 176.117 0.072 0.000 1.151 148 I CA 0.812 62.144 61.300 0.053 0.000 1.470 148 I CB 0.305 38.318 38.000 0.022 0.000 1.112 148 I HN 0.637 nan 8.210 nan 0.000 0.437 149 Q N 0.992 120.834 119.800 0.069 0.000 2.340 149 Q HA 0.536 4.875 4.340 -0.002 0.000 0.276 149 Q C -1.469 174.541 176.000 0.017 0.000 1.048 149 Q CA -0.518 55.324 55.803 0.066 0.000 0.832 149 Q CB 2.390 31.186 28.738 0.095 0.000 1.373 149 Q HN 0.071 nan 8.270 nan 0.000 0.409 150 M N 1.732 121.312 119.600 -0.032 0.000 2.436 150 M HA 0.471 4.950 4.480 -0.002 0.000 0.331 150 M C -0.908 175.314 176.300 -0.129 0.000 1.135 150 M CA -0.632 54.546 55.300 -0.203 0.000 0.987 150 M CB 2.411 34.853 32.600 -0.263 0.000 1.687 150 M HN 0.521 nan 8.290 nan 0.000 0.445 151 T N 3.406 117.841 114.554 -0.197 0.000 3.150 151 T HA 0.387 4.736 4.350 -0.002 0.000 0.383 151 T C -2.633 171.976 174.700 -0.153 0.000 1.313 151 T CA -1.173 60.853 62.100 -0.123 0.000 1.235 151 T CB 0.371 69.168 68.868 -0.118 0.000 1.088 151 T HN 0.367 nan 8.240 nan 0.000 0.556 152 P HA 0.369 nan 4.420 nan 0.000 0.284 152 P C -0.757 176.564 177.300 0.034 0.000 1.253 152 P CA -0.669 62.468 63.100 0.061 0.000 0.800 152 P CB 0.804 32.563 31.700 0.099 0.000 0.961 153 F N 3.800 123.787 119.950 0.061 0.000 2.573 153 F HA 0.285 4.811 4.527 -0.002 0.000 0.349 153 F C 0.939 176.801 175.800 0.104 0.000 1.213 153 F CA -0.304 57.754 58.000 0.098 0.000 1.300 153 F CB -0.447 38.565 39.000 0.021 0.000 1.661 153 F HN 0.124 nan 8.300 nan 0.000 0.616 154 I N -1.299 119.377 120.570 0.176 0.000 2.603 154 I HA 0.662 4.831 4.170 -0.002 0.000 0.300 154 I C 0.343 176.519 176.117 0.097 0.000 1.017 154 I CA -0.949 60.449 61.300 0.163 0.000 1.098 154 I CB 1.791 39.913 38.000 0.203 0.000 1.279 154 I HN 0.192 nan 8.210 nan 0.000 0.437 155 T N -0.419 114.191 114.554 0.092 0.000 2.754 155 T HA 0.172 4.521 4.350 -0.002 0.000 0.286 155 T C 0.871 175.588 174.700 0.029 0.000 0.997 155 T CA 0.031 62.157 62.100 0.044 0.000 0.982 155 T CB 1.514 70.407 68.868 0.042 0.000 1.027 155 T HN 0.898 nan 8.240 nan 0.000 0.529 156 E N -0.093 120.106 120.200 -0.002 0.000 2.110 156 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 156 E C 2.040 178.646 176.600 0.009 0.000 0.988 156 E CA 1.262 57.656 56.400 -0.009 0.000 0.804 156 E CB -0.134 29.551 29.700 -0.025 0.000 0.745 156 E HN 0.789 nan 8.360 nan 0.000 0.458 157 E N 0.837 121.051 120.200 0.022 0.000 2.085 157 E HA -0.278 4.071 4.350 -0.002 0.000 0.194 157 E C 1.741 178.384 176.600 0.071 0.000 0.994 157 E CA 1.589 58.010 56.400 0.036 0.000 0.801 157 E CB -0.060 29.664 29.700 0.039 0.000 0.743 157 E HN 0.428 nan 8.360 nan 0.000 0.453 158 E N 0.449 120.715 120.200 0.111 0.000 2.106 158 E HA -0.188 4.161 4.350 -0.002 0.000 0.192 158 E C 2.123 178.804 176.600 0.134 0.000 0.984 158 E CA 1.117 57.661 56.400 0.240 0.000 0.806 158 E CB -0.124 29.759 29.700 0.305 0.000 0.750 158 E HN 0.397 nan 8.360 nan 0.000 0.458 159 E N 1.078 121.306 120.200 0.046 0.000 2.118 159 E HA -0.238 4.111 4.350 -0.002 0.000 0.195 159 E C 1.653 178.204 176.600 -0.080 0.000 0.992 159 E CA 1.000 57.372 56.400 -0.046 0.000 0.804 159 E CB 0.208 29.890 29.700 -0.030 0.000 0.741 159 E HN -0.036 nan 8.360 nan 0.000 0.458 160 K N 0.648 121.028 120.400 -0.034 0.000 2.155 160 K HA -0.137 4.182 4.320 -0.002 0.000 0.203 160 K C 1.964 178.534 176.600 -0.050 0.000 1.052 160 K CA 1.096 57.360 56.287 -0.038 0.000 0.948 160 K CB -0.190 32.302 32.500 -0.014 0.000 0.728 160 K HN 0.342 nan 8.250 nan 0.000 0.448 161 E N 0.597 120.783 120.200 -0.023 0.000 2.106 161 E HA -0.120 4.229 4.350 -0.002 0.000 0.192 161 E C 1.726 178.216 176.600 -0.183 0.000 0.984 161 E CA 0.729 57.130 56.400 0.002 0.000 0.806 161 E CB 0.200 30.017 29.700 0.194 0.000 0.750 161 E HN -0.026 nan 8.360 nan 0.000 0.458 162 V N 0.818 120.418 119.914 -0.525 0.000 3.235 162 V HA -0.085 4.034 4.120 -0.002 0.000 0.259 162 V C 1.949 177.820 176.094 -0.372 0.000 1.133 162 V CA 0.267 62.080 62.300 -0.812 0.000 1.128 162 V CB -0.074 30.838 31.823 -1.518 0.000 0.757 162 V HN 0.357 nan 8.190 nan 0.000 0.469 163 L N 1.288 122.371 121.223 -0.233 0.000 2.021 163 L HA -0.121 4.218 4.340 -0.002 0.000 0.215 163 L C 0.158 176.967 176.870 -0.100 0.000 1.074 163 L CA 2.776 57.534 54.840 -0.136 0.000 0.760 163 L CB -2.463 39.543 42.059 -0.089 0.000 0.889 163 L HN 0.314 nan 8.230 nan 0.000 0.433 164 P HA -0.110 nan 4.420 nan 0.000 0.218 164 P C 1.618 178.889 177.300 -0.049 0.000 1.146 164 P CA 1.333 64.401 63.100 -0.054 0.000 0.813 164 P CB 0.120 31.796 31.700 -0.040 0.000 0.778 165 S N -0.987 114.669 115.700 -0.074 0.000 2.528 165 S HA 0.103 4.572 4.470 -0.002 0.000 0.219 165 S C 1.112 175.686 174.600 -0.043 0.000 0.985 165 S CA 0.223 58.389 58.200 -0.055 0.000 0.914 165 S CB -0.459 62.698 63.200 -0.072 0.000 0.776 165 S HN 0.255 nan 8.310 nan 0.000 0.526 166 I N -1.158 119.378 120.570 -0.056 0.000 2.954 166 I HA 0.363 4.532 4.170 -0.002 0.000 0.312 166 I C -2.310 173.792 176.117 -0.025 0.000 1.391 166 I CA -2.168 59.113 61.300 -0.031 0.000 0.906 166 I CB 1.203 39.180 38.000 -0.038 0.000 2.079 166 I HN -0.184 nan 8.210 nan 0.000 0.618 167 P HA -0.159 nan 4.420 nan 0.000 0.219 167 P C 1.209 178.506 177.300 -0.006 0.000 1.146 167 P CA 1.782 64.874 63.100 -0.014 0.000 0.808 167 P CB 0.115 31.810 31.700 -0.009 0.000 0.779 168 T N -5.227 109.328 114.554 0.002 0.000 3.044 168 T HA 0.184 4.533 4.350 -0.002 0.000 0.260 168 T C 0.767 175.474 174.700 0.013 0.000 1.019 168 T CA -0.300 61.804 62.100 0.008 0.000 0.921 168 T CB -0.965 67.912 68.868 0.015 0.000 1.053 168 T HN -0.057 nan 8.240 nan 0.000 0.533 169 C N 2.879 122.186 119.300 0.011 0.000 2.443 169 C HA 0.590 5.049 4.460 -0.002 0.000 0.369 169 C C 0.661 175.660 174.990 0.014 0.000 1.241 169 C CA -0.901 58.128 59.018 0.019 0.000 2.413 169 C CB 0.777 28.529 27.740 0.019 0.000 2.451 169 C HN 0.475 nan 8.230 nan 0.000 0.595 170 E N 1.150 121.366 120.200 0.025 0.000 2.319 170 E HA 0.604 4.953 4.350 -0.002 0.000 0.268 170 E C -0.722 175.894 176.600 0.027 0.000 1.050 170 E CA -0.174 56.239 56.400 0.023 0.000 0.878 170 E CB 1.707 31.427 29.700 0.032 0.000 1.066 170 E HN 0.633 nan 8.360 nan 0.000 0.406 171 I N -0.183 120.400 120.570 0.021 0.000 2.692 171 I HA 0.622 4.791 4.170 -0.002 0.000 0.293 171 I C -0.812 175.320 176.117 0.026 0.000 1.200 171 I CA -0.219 61.094 61.300 0.022 0.000 1.036 171 I CB 1.819 39.817 38.000 -0.004 0.000 1.258 171 I HN 0.542 nan 8.210 nan 0.000 0.421 172 G N 6.143 114.970 108.800 0.045 0.000 2.623 172 G HA2 0.618 4.577 3.960 -0.002 0.000 0.290 172 G HA3 0.618 4.577 3.960 -0.002 0.000 0.290 172 G C -1.947 172.983 174.900 0.050 0.000 1.437 172 G CA -0.911 44.218 45.100 0.047 0.000 0.798 172 G HN 0.586 nan 8.290 nan 0.000 0.488 173 R N 0.080 120.597 120.500 0.028 0.000 2.621 173 R HA 0.383 4.722 4.340 -0.002 0.000 0.292 173 R C -0.003 176.346 176.300 0.082 0.000 0.969 173 R CA -1.011 55.052 56.100 -0.061 0.000 0.887 173 R CB 2.021 32.208 30.300 -0.188 0.000 1.180 173 R HN 0.778 nan 8.270 nan 0.000 0.450 174 W N 1.483 122.756 121.300 -0.045 0.000 3.008 174 W HA 0.256 4.915 4.660 -0.002 0.000 0.355 174 W C -0.736 175.859 176.519 0.126 0.000 1.095 174 W CA -0.292 57.103 57.345 0.085 0.000 1.738 174 W CB 0.139 29.713 29.460 0.190 0.000 1.091 174 W HN 0.406 nan 8.180 nan 0.000 0.574 175 Y N 1.861 121.873 120.300 -0.480 0.000 2.552 175 Y HA 0.366 4.915 4.550 -0.002 0.000 0.337 175 Y C -2.028 173.504 175.900 -0.614 0.000 1.094 175 Y CA -2.024 55.769 58.100 -0.511 0.000 1.028 175 Y CB 1.979 40.029 38.460 -0.683 0.000 1.321 175 Y HN -0.382 nan 8.280 nan 0.000 0.456 176 P HA 0.006 nan 4.420 nan 0.000 0.221 176 P C 0.769 177.868 177.300 -0.336 0.000 1.150 176 P CA 1.903 64.695 63.100 -0.514 0.000 0.800 176 P CB 0.190 31.602 31.700 -0.480 0.000 0.787 177 A N -1.310 121.393 122.820 -0.196 0.000 2.168 177 A HA 0.168 4.487 4.320 -0.002 0.000 0.215 177 A C 0.650 178.269 177.584 0.058 0.000 1.152 177 A CA 0.604 52.685 52.037 0.074 0.000 0.716 177 A CB -1.012 18.233 19.000 0.408 0.000 0.794 177 A HN 0.333 nan 8.150 nan 0.000 0.465 178 F N -4.889 114.936 119.950 -0.208 0.000 2.711 178 F HA 0.793 5.319 4.527 -0.001 0.000 0.313 178 F C -0.540 175.072 175.800 -0.313 0.000 1.141 178 F CA -1.237 56.503 58.000 -0.434 0.000 0.941 178 F CB 0.881 39.231 39.000 -1.083 0.000 1.349 178 F HN 0.070 nan 8.300 nan 0.000 0.464 179 A N 0.499 123.276 122.820 -0.072 0.000 2.469 179 A HA 0.725 5.044 4.320 -0.002 0.000 0.299 179 A C -1.914 175.713 177.584 0.072 0.000 1.098 179 A CA -0.732 51.267 52.037 -0.062 0.000 0.737 179 A CB 1.450 20.421 19.000 -0.047 0.000 1.312 179 A HN 0.720 nan 8.150 nan 0.000 0.414 180 D N 0.697 121.168 120.400 0.118 0.000 2.192 180 D HA 0.521 5.160 4.640 -0.002 0.000 0.246 180 D C -0.913 175.448 176.300 0.101 0.000 1.042 180 D CA -0.004 54.094 54.000 0.164 0.000 0.847 180 D CB 1.987 42.964 40.800 0.295 0.000 1.186 180 D HN 0.173 nan 8.370 nan 0.000 0.461 181 V N 2.030 121.986 119.914 0.070 0.000 2.444 181 V HA 0.514 4.633 4.120 -0.002 0.000 0.294 181 V C 0.408 176.540 176.094 0.063 0.000 1.022 181 V CA -0.549 61.780 62.300 0.048 0.000 0.850 181 V CB 1.583 33.415 31.823 0.015 0.000 0.992 181 V HN 0.738 nan 8.190 nan 0.000 0.426 182 T N 1.725 116.321 114.554 0.070 0.000 2.888 182 T HA 0.890 5.239 4.350 -0.002 0.000 0.288 182 T C 0.112 174.855 174.700 0.071 0.000 1.063 182 T CA -0.348 61.801 62.100 0.082 0.000 1.010 182 T CB 1.978 70.908 68.868 0.105 0.000 1.214 182 T HN 0.927 nan 8.240 nan 0.000 0.533 183 A N 0.813 123.682 122.820 0.081 0.000 2.310 183 A HA 0.573 4.892 4.320 -0.002 0.000 0.260 183 A C 0.449 178.073 177.584 0.068 0.000 1.112 183 A CA -0.467 51.613 52.037 0.072 0.000 0.804 183 A CB -0.274 18.773 19.000 0.078 0.000 1.081 183 A HN 0.939 nan 8.150 nan 0.000 0.499 184 K N 0.014 120.446 120.400 0.054 0.000 2.504 184 K HA 0.285 4.604 4.320 -0.002 0.000 0.278 184 K C 1.148 177.771 176.600 0.038 0.000 1.025 184 K CA 1.696 58.005 56.287 0.038 0.000 1.093 184 K CB -0.691 31.828 32.500 0.030 0.000 0.873 184 K HN 1.879 nan 8.250 nan 0.000 0.483 185 G N 3.462 112.271 108.800 0.015 0.000 2.205 185 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.261 185 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.261 185 G C -0.522 174.376 174.900 -0.004 0.000 0.980 185 G CA 0.289 45.383 45.100 -0.011 0.000 0.632 185 G HN 0.701 nan 8.290 nan 0.000 0.533 186 D N 2.010 122.440 120.400 0.049 0.000 2.422 186 D HA 0.484 5.123 4.640 -0.002 0.000 0.227 186 D C 0.973 177.308 176.300 0.058 0.000 1.190 186 D CA 1.093 55.143 54.000 0.084 0.000 0.905 186 D CB 0.738 41.638 40.800 0.167 0.000 1.034 186 D HN 0.588 nan 8.370 nan 0.000 0.507 187 T N -2.044 112.516 114.554 0.010 0.000 2.858 187 T HA 0.351 4.700 4.350 -0.002 0.000 0.285 187 T C 1.101 175.789 174.700 -0.020 0.000 1.052 187 T CA -0.852 61.249 62.100 0.002 0.000 1.009 187 T CB 1.980 70.824 68.868 -0.040 0.000 1.241 187 T HN -0.028 nan 8.240 nan 0.000 0.542 188 K N -0.029 120.362 120.400 -0.016 0.000 2.283 188 K HA -0.120 4.199 4.320 -0.002 0.000 0.202 188 K C 2.362 178.887 176.600 -0.124 0.000 1.048 188 K CA 1.140 57.401 56.287 -0.044 0.000 0.948 188 K CB -0.113 32.378 32.500 -0.015 0.000 0.742 188 K HN 0.712 nan 8.250 nan 0.000 0.458 189 Q N 1.822 121.533 119.800 -0.149 0.000 2.084 189 Q HA -0.255 4.084 4.340 -0.002 0.000 0.202 189 Q C 2.018 177.853 176.000 -0.274 0.000 0.978 189 Q CA 1.819 57.471 55.803 -0.252 0.000 0.844 189 Q CB 0.001 28.487 28.738 -0.420 0.000 0.898 189 Q HN 0.014 nan 8.270 nan 0.000 0.426 190 K N 0.198 120.461 120.400 -0.228 0.000 2.097 190 K HA -0.076 4.243 4.320 -0.002 0.000 0.206 190 K C 1.915 178.387 176.600 -0.213 0.000 1.049 190 K CA 1.863 58.009 56.287 -0.235 0.000 0.933 190 K CB -0.957 31.416 32.500 -0.210 0.000 0.717 190 K HN 0.356 nan 8.250 nan 0.000 0.442 191 G N 1.012 109.725 108.800 -0.146 0.000 2.446 191 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.217 191 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.217 191 G C 1.634 176.407 174.900 -0.212 0.000 1.168 191 G CA 1.129 46.161 45.100 -0.113 0.000 0.771 191 G HN 0.343 nan 8.290 nan 0.000 0.551 192 I N 0.919 121.273 120.570 -0.360 0.000 2.208 192 I HA -0.156 4.013 4.170 -0.002 0.000 0.245 192 I C 2.323 178.278 176.117 -0.271 0.000 1.097 192 I CA 1.280 62.207 61.300 -0.621 0.000 1.363 192 I CB -0.204 37.354 38.000 -0.737 0.000 1.051 192 I HN 0.076 nan 8.210 nan 0.000 0.413 193 D N 0.586 120.896 120.400 -0.150 0.000 2.117 193 D HA -0.171 4.468 4.640 -0.002 0.000 0.197 193 D C 2.159 178.409 176.300 -0.083 0.000 0.987 193 D CA 1.095 55.050 54.000 -0.076 0.000 0.829 193 D CB -0.231 40.524 40.800 -0.075 0.000 0.961 193 D HN 0.300 nan 8.370 nan 0.000 0.460 194 E N 0.371 120.497 120.200 -0.123 0.000 2.072 194 E HA -0.090 4.258 4.350 -0.002 0.000 0.191 194 E C 2.340 178.936 176.600 -0.006 0.000 0.985 194 E CA 0.241 56.598 56.400 -0.072 0.000 0.801 194 E CB -0.084 29.562 29.700 -0.089 0.000 0.750 194 E HN 0.303 nan 8.360 nan 0.000 0.452 195 I N 1.714 122.258 120.570 -0.044 0.000 2.252 195 I HA -0.217 3.952 4.170 -0.002 0.000 0.245 195 I C 2.612 178.805 176.117 0.127 0.000 1.102 195 I CA 0.934 62.216 61.300 -0.029 0.000 1.385 195 I CB -0.935 36.894 38.000 -0.284 0.000 1.064 195 I HN 0.136 nan 8.210 nan 0.000 0.414 196 I N -1.170 119.455 120.570 0.092 0.000 2.546 196 I HA -0.170 3.999 4.170 -0.002 0.000 0.255 196 I C 2.698 178.907 176.117 0.154 0.000 1.163 196 I CA 0.995 62.395 61.300 0.166 0.000 1.457 196 I CB -0.597 37.471 38.000 0.113 0.000 1.092 196 I HN 0.094 nan 8.210 nan 0.000 0.434 197 R N 0.920 121.476 120.500 0.094 0.000 2.091 197 R HA -0.282 4.057 4.340 -0.002 0.000 0.238 197 R C 2.471 178.819 176.300 0.080 0.000 1.136 197 R CA 2.248 58.386 56.100 0.064 0.000 0.959 197 R CB -0.635 29.686 30.300 0.034 0.000 0.856 197 R HN 0.564 nan 8.270 nan 0.000 0.437 198 H N -1.010 118.060 119.070 0.000 0.000 2.389 198 H HA -0.085 4.470 4.556 -0.002 0.000 0.299 198 H C 1.027 176.241 175.328 -0.191 0.000 1.081 198 H CA 2.076 58.055 56.048 -0.116 0.000 1.345 198 H CB -0.013 29.641 29.762 -0.180 0.000 1.393 198 H HN 0.219 nan 8.280 nan 0.000 0.520 199 F N -0.757 119.254 119.950 0.103 0.000 2.727 199 F HA 0.241 4.767 4.527 -0.002 0.000 0.302 199 F C 1.828 177.645 175.800 0.029 0.000 1.097 199 F CA 0.527 58.573 58.000 0.077 0.000 1.330 199 F CB 0.658 39.768 39.000 0.183 0.000 1.084 199 F HN 0.362 nan 8.300 nan 0.000 0.578 200 G N 1.569 110.457 108.800 0.146 0.000 2.160 200 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.251 200 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.251 200 G C 0.179 175.143 174.900 0.105 0.000 1.008 200 G CA -0.074 45.079 45.100 0.089 0.000 0.724 200 G HN 0.322 nan 8.290 nan 0.000 0.514 201 I N 0.408 121.065 120.570 0.146 0.000 2.440 201 I HA 0.336 4.505 4.170 -0.002 0.000 0.294 201 I C 0.552 176.710 176.117 0.067 0.000 0.995 201 I CA -0.881 60.485 61.300 0.110 0.000 1.306 201 I CB 1.088 39.174 38.000 0.143 0.000 1.407 201 I HN -0.146 nan 8.210 nan 0.000 0.501 202 K N 4.382 124.802 120.400 0.034 0.000 2.098 202 K HA 0.187 4.506 4.320 -0.002 0.000 0.257 202 K C 0.636 177.226 176.600 -0.017 0.000 0.999 202 K CA -0.623 55.667 56.287 0.005 0.000 0.924 202 K CB 1.166 33.661 32.500 -0.009 0.000 1.028 202 K HN 0.412 nan 8.250 nan 0.000 0.466 203 L N 1.828 123.016 121.223 -0.059 0.000 2.127 203 L HA -0.186 4.153 4.340 -0.002 0.000 0.211 203 L C 1.232 178.029 176.870 -0.122 0.000 1.089 203 L CA 1.915 56.677 54.840 -0.131 0.000 0.757 203 L CB -0.219 41.711 42.059 -0.216 0.000 0.899 203 L HN 0.568 nan 8.230 nan 0.000 0.434 204 E N -0.058 120.090 120.200 -0.087 0.000 2.516 204 E HA -0.100 4.249 4.350 -0.002 0.000 0.199 204 E C 1.141 177.700 176.600 -0.068 0.000 1.069 204 E CA 0.610 56.962 56.400 -0.080 0.000 0.876 204 E CB -0.049 29.617 29.700 -0.058 0.000 0.843 204 E HN 0.606 nan 8.360 nan 0.000 0.530 205 E N -0.197 119.974 120.200 -0.048 0.000 2.558 205 E HA 0.075 4.424 4.350 -0.002 0.000 0.205 205 E C -0.254 176.334 176.600 -0.020 0.000 1.006 205 E CA -0.035 56.344 56.400 -0.035 0.000 0.961 205 E CB 0.659 30.352 29.700 -0.012 0.000 1.044 205 E HN 0.127 nan 8.360 nan 0.000 0.465 206 T N -1.432 113.106 114.554 -0.025 0.000 2.945 206 T HA 0.660 5.009 4.350 -0.002 0.000 0.286 206 T C -0.269 174.398 174.700 -0.055 0.000 1.025 206 T CA -0.864 61.268 62.100 0.053 0.000 1.039 206 T CB 2.122 71.062 68.868 0.121 0.000 1.068 206 T HN -0.002 nan 8.240 nan 0.000 0.497 207 M N 2.637 122.224 119.600 -0.022 0.000 2.326 207 M HA 0.512 4.991 4.480 -0.002 0.000 0.292 207 M C -1.176 175.028 176.300 -0.160 0.000 1.081 207 M CA -0.476 54.685 55.300 -0.231 0.000 0.919 207 M CB 2.050 34.433 32.600 -0.362 0.000 1.634 207 M HN 1.011 nan 8.290 nan 0.000 0.451 208 S N 2.981 118.500 115.700 -0.301 0.000 2.568 208 S HA 0.865 5.334 4.470 -0.002 0.000 0.302 208 S C -1.181 173.172 174.600 -0.412 0.000 1.082 208 S CA -0.619 57.491 58.200 -0.151 0.000 1.009 208 S CB 1.481 64.658 63.200 -0.039 0.000 1.069 208 S HN 0.543 nan 8.310 nan 0.000 0.500 209 F N 0.042 119.942 119.950 -0.084 0.000 2.547 209 F HA 0.817 5.343 4.527 -0.002 0.000 0.316 209 F C 0.662 176.509 175.800 0.079 0.000 1.121 209 F CA -0.245 57.763 58.000 0.013 0.000 0.911 209 F CB 2.503 41.525 39.000 0.036 0.000 1.179 209 F HN 1.110 nan 8.300 nan 0.000 0.443 210 G N 1.171 110.120 108.800 0.249 0.000 2.660 210 G HA2 0.443 4.402 3.960 -0.002 0.000 0.290 210 G HA3 0.443 4.402 3.960 -0.002 0.000 0.290 210 G C -1.229 173.780 174.900 0.182 0.000 1.432 210 G CA -0.716 44.502 45.100 0.196 0.000 0.807 210 G HN 0.562 nan 8.290 nan 0.000 0.485 211 D N -1.068 119.442 120.400 0.184 0.000 2.514 211 D HA 0.245 4.884 4.640 -0.002 0.000 0.225 211 D C 0.812 177.220 176.300 0.179 0.000 1.159 211 D CA 0.526 54.638 54.000 0.186 0.000 0.823 211 D CB 1.022 41.963 40.800 0.235 0.000 1.097 211 D HN 0.778 nan 8.370 nan 0.000 0.519 212 G N -0.582 108.326 108.800 0.181 0.000 2.569 212 G HA2 0.470 4.429 3.960 -0.002 0.000 0.300 212 G HA3 0.470 4.429 3.960 -0.002 0.000 0.300 212 G C 0.882 175.858 174.900 0.127 0.000 1.269 212 G CA -0.347 44.861 45.100 0.179 0.000 0.959 212 G HN -0.005 nan 8.290 nan 0.000 0.478 213 G N 0.622 109.480 108.800 0.096 0.000 2.469 213 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.220 213 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.220 213 G C 1.394 176.344 174.900 0.082 0.000 1.136 213 G CA 1.340 46.479 45.100 0.065 0.000 0.759 213 G HN 0.733 nan 8.290 nan 0.000 0.562 214 N N 0.650 119.429 118.700 0.131 0.000 2.515 214 N HA -0.003 4.736 4.740 -0.002 0.000 0.191 214 N C 0.488 176.061 175.510 0.105 0.000 1.182 214 N CA 0.833 53.963 53.050 0.133 0.000 0.879 214 N CB 0.004 38.620 38.487 0.216 0.000 0.984 214 N HN 0.187 nan 8.380 nan 0.000 0.453 215 D N 0.065 120.524 120.400 0.099 0.000 2.407 215 D HA 0.211 4.850 4.640 -0.002 0.000 0.208 215 D C 1.760 178.090 176.300 0.051 0.000 1.083 215 D CA -0.194 53.853 54.000 0.078 0.000 0.844 215 D CB 0.527 41.388 40.800 0.102 0.000 0.967 215 D HN 0.270 nan 8.370 nan 0.000 0.506 216 I N 1.566 122.163 120.570 0.045 0.000 2.226 216 I HA -0.281 3.888 4.170 -0.002 0.000 0.245 216 I C 2.487 178.611 176.117 0.012 0.000 1.100 216 I CA 1.209 62.525 61.300 0.027 0.000 1.374 216 I CB -0.149 37.864 38.000 0.022 0.000 1.057 216 I HN -0.013 nan 8.210 nan 0.000 0.413 217 S N 1.657 117.358 115.700 0.002 0.000 2.382 217 S HA -0.241 4.228 4.470 -0.002 0.000 0.228 217 S C 2.044 176.637 174.600 -0.011 0.000 1.027 217 S CA 1.418 59.606 58.200 -0.020 0.000 0.991 217 S CB -0.683 62.486 63.200 -0.052 0.000 0.823 217 S HN 0.619 nan 8.310 nan 0.000 0.469 218 M N 0.294 119.887 119.600 -0.012 0.000 2.419 218 M HA 0.287 4.766 4.480 -0.002 0.000 0.264 218 M C 1.876 178.167 176.300 -0.015 0.000 1.082 218 M CA 1.040 56.329 55.300 -0.017 0.000 1.119 218 M CB -0.606 31.961 32.600 -0.055 0.000 1.398 218 M HN 0.162 nan 8.290 nan 0.000 0.453 219 L N 0.432 121.652 121.223 -0.006 0.000 2.109 219 L HA -0.036 4.303 4.340 -0.002 0.000 0.207 219 L C 2.766 179.625 176.870 -0.019 0.000 1.086 219 L CA 1.245 56.072 54.840 -0.021 0.000 0.760 219 L CB -0.482 41.577 42.059 0.000 0.000 0.910 219 L HN 0.365 nan 8.230 nan 0.000 0.437 220 R N -1.435 119.068 120.500 0.005 0.000 2.153 220 R HA -0.128 4.211 4.340 -0.002 0.000 0.218 220 R C 2.149 178.470 176.300 0.035 0.000 1.072 220 R CA 0.824 56.931 56.100 0.013 0.000 0.990 220 R CB -0.248 30.064 30.300 0.019 0.000 0.889 220 R HN 0.343 nan 8.270 nan 0.000 0.452 221 H N 0.797 119.816 119.070 -0.084 0.000 2.415 221 H HA 0.233 4.788 4.556 -0.002 0.000 0.297 221 H C 0.351 175.610 175.328 -0.115 0.000 1.048 221 H CA 0.640 56.627 56.048 -0.100 0.000 1.365 221 H CB -0.017 29.672 29.762 -0.121 0.000 1.421 221 H HN 0.165 nan 8.280 nan 0.000 0.533 222 A N 0.205 122.931 122.820 -0.157 0.000 2.406 222 A HA 0.429 4.748 4.320 -0.002 0.000 0.243 222 A C 1.832 179.298 177.584 -0.197 0.000 1.082 222 A CA 0.314 52.218 52.037 -0.223 0.000 0.786 222 A CB -0.346 18.563 19.000 -0.153 0.000 1.029 222 A HN 0.639 nan 8.150 nan 0.000 0.495 223 A N 1.114 123.820 122.820 -0.189 0.000 1.933 223 A HA 0.139 4.458 4.320 -0.002 0.000 0.218 223 A C 0.784 178.268 177.584 -0.166 0.000 1.175 223 A CA 1.302 53.243 52.037 -0.160 0.000 0.628 223 A CB -0.355 18.559 19.000 -0.142 0.000 0.814 223 A HN 0.703 nan 8.150 nan 0.000 0.444 224 I N -0.842 119.590 120.570 -0.231 0.000 2.478 224 I HA 0.455 4.624 4.170 -0.002 0.000 0.287 224 I C 0.077 176.006 176.117 -0.315 0.000 1.042 224 I CA -0.553 60.568 61.300 -0.298 0.000 1.067 224 I CB 2.067 39.730 38.000 -0.561 0.000 1.233 224 I HN 0.134 nan 8.210 nan 0.000 0.431 225 G N 5.735 114.417 108.800 -0.198 0.000 2.335 225 G HA2 0.582 4.541 3.960 -0.002 0.000 0.316 225 G HA3 0.582 4.541 3.960 -0.002 0.000 0.316 225 G C -0.847 173.976 174.900 -0.128 0.000 1.129 225 G CA -0.325 44.673 45.100 -0.170 0.000 0.899 225 G HN 0.318 nan 8.290 nan 0.000 0.448 226 V N 2.090 121.876 119.914 -0.213 0.000 2.357 226 V HA 0.648 4.767 4.120 -0.002 0.000 0.284 226 V C 0.561 176.696 176.094 0.070 0.000 1.018 226 V CA -0.811 61.472 62.300 -0.028 0.000 0.841 226 V CB 1.080 32.806 31.823 -0.161 0.000 0.991 226 V HN 1.011 nan 8.190 nan 0.000 0.437 227 A N 6.800 129.684 122.820 0.105 0.000 2.310 227 A HA 0.807 5.126 4.320 -0.002 0.000 0.299 227 A C 0.090 177.752 177.584 0.131 0.000 1.147 227 A CA -0.659 51.443 52.037 0.108 0.000 0.818 227 A CB 0.577 19.614 19.000 0.060 0.000 1.096 227 A HN 0.696 nan 8.150 nan 0.000 0.495 228 M N 1.850 121.542 119.600 0.154 0.000 2.245 228 M HA 0.123 4.602 4.480 -0.002 0.000 0.330 228 M C 1.616 177.970 176.300 0.090 0.000 1.098 228 M CA 0.216 55.604 55.300 0.147 0.000 1.172 228 M CB 0.011 32.709 32.600 0.163 0.000 1.467 228 M HN 0.861 nan 8.290 nan 0.000 0.454 229 G N 1.316 110.159 108.800 0.071 0.000 2.443 229 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.219 229 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.219 229 G C 1.011 175.936 174.900 0.041 0.000 1.131 229 G CA 0.306 45.426 45.100 0.033 0.000 0.775 229 G HN 0.777 nan 8.290 nan 0.000 0.547 230 Q N 0.699 120.539 119.800 0.067 0.000 2.365 230 Q HA 0.428 4.767 4.340 -0.002 0.000 0.203 230 Q C 0.844 176.886 176.000 0.070 0.000 0.929 230 Q CA 0.323 56.166 55.803 0.067 0.000 0.948 230 Q CB -0.247 28.545 28.738 0.089 0.000 1.043 230 Q HN 0.262 nan 8.270 nan 0.000 0.505 231 A N 1.946 124.810 122.820 0.074 0.000 2.386 231 A HA 0.301 4.620 4.320 -0.002 0.000 0.248 231 A C 0.221 177.828 177.584 0.037 0.000 1.082 231 A CA -0.424 51.657 52.037 0.073 0.000 0.789 231 A CB 0.470 19.517 19.000 0.080 0.000 1.025 231 A HN 0.127 nan 8.150 nan 0.000 0.490 232 K N 0.634 121.051 120.400 0.027 0.000 2.286 232 K HA -0.003 4.316 4.320 -0.002 0.000 0.256 232 K C 1.121 177.724 176.600 0.006 0.000 0.999 232 K CA 0.146 56.435 56.287 0.004 0.000 0.908 232 K CB 0.380 32.874 32.500 -0.010 0.000 0.981 232 K HN 0.905 nan 8.250 nan 0.000 0.500 233 E N 1.136 121.334 120.200 -0.003 0.000 2.118 233 E HA -0.230 4.119 4.350 -0.002 0.000 0.195 233 E C 0.991 177.590 176.600 -0.001 0.000 0.992 233 E CA 1.774 58.172 56.400 -0.004 0.000 0.804 233 E CB 0.192 29.887 29.700 -0.009 0.000 0.741 233 E HN 0.565 nan 8.360 nan 0.000 0.458 234 D N -0.330 120.070 120.400 -0.001 0.000 2.183 234 D HA -0.120 4.519 4.640 -0.002 0.000 0.203 234 D C 1.974 178.280 176.300 0.010 0.000 0.969 234 D CA 0.633 54.633 54.000 0.001 0.000 0.842 234 D CB -0.389 40.410 40.800 -0.002 0.000 0.957 234 D HN 0.185 nan 8.370 nan 0.000 0.484 235 V N 1.028 120.953 119.914 0.018 0.000 2.307 235 V HA -0.206 3.913 4.120 -0.002 0.000 0.245 235 V C 2.564 178.674 176.094 0.027 0.000 1.045 235 V CA 1.670 63.989 62.300 0.031 0.000 1.024 235 V CB -0.536 31.316 31.823 0.049 0.000 0.651 235 V HN 0.149 nan 8.190 nan 0.000 0.449 236 K N 0.550 120.962 120.400 0.020 0.000 2.103 236 K HA -0.171 4.148 4.320 -0.002 0.000 0.207 236 K C 2.189 178.792 176.600 0.006 0.000 1.048 236 K CA 1.602 57.895 56.287 0.009 0.000 0.930 236 K CB -0.411 32.087 32.500 -0.003 0.000 0.716 236 K HN 0.485 nan 8.250 nan 0.000 0.444 237 A N 1.034 123.857 122.820 0.005 0.000 2.066 237 A HA 0.026 4.345 4.320 -0.002 0.000 0.218 237 A C 2.174 179.763 177.584 0.008 0.000 1.157 237 A CA 1.408 53.447 52.037 0.003 0.000 0.670 237 A CB -0.309 18.692 19.000 0.001 0.000 0.804 237 A HN 0.317 nan 8.150 nan 0.000 0.453 238 A N -0.612 122.215 122.820 0.011 0.000 2.123 238 A HA 0.585 4.904 4.320 -0.002 0.000 0.214 238 A C 1.398 178.989 177.584 0.011 0.000 1.152 238 A CA 0.800 52.843 52.037 0.011 0.000 0.728 238 A CB -0.537 18.471 19.000 0.013 0.000 0.814 238 A HN 0.821 nan 8.150 nan 0.000 0.464 239 A N -0.233 122.597 122.820 0.017 0.000 2.287 239 A HA 0.458 4.777 4.320 -0.002 0.000 0.273 239 A C 0.372 177.981 177.584 0.040 0.000 1.091 239 A CA -0.080 51.972 52.037 0.024 0.000 0.817 239 A CB 0.371 19.393 19.000 0.037 0.000 1.069 239 A HN 0.260 nan 8.150 nan 0.000 0.492 240 D N -1.451 118.988 120.400 0.065 0.000 2.305 240 D HA 0.083 4.721 4.640 -0.002 0.000 0.206 240 D C -0.763 175.669 176.300 0.220 0.000 0.974 240 D CA 1.539 55.607 54.000 0.113 0.000 0.871 240 D CB 0.272 41.133 40.800 0.102 0.000 0.947 240 D HN 0.483 nan 8.370 nan 0.000 0.516 241 Y N 0.542 120.889 120.300 0.078 0.000 2.441 241 Y HA 0.330 4.878 4.550 -0.002 0.000 0.334 241 Y C -1.572 174.359 175.900 0.053 0.000 1.061 241 Y CA -0.874 57.280 58.100 0.090 0.000 1.032 241 Y CB 1.575 40.199 38.460 0.275 0.000 1.266 241 Y HN -0.403 nan 8.280 nan 0.000 0.441 242 V N 6.007 125.638 119.914 -0.471 0.000 2.370 242 V HA 0.397 4.516 4.120 -0.002 0.000 0.283 242 V C 0.243 176.015 176.094 -0.537 0.000 1.023 242 V CA -0.396 61.716 62.300 -0.314 0.000 0.857 242 V CB 1.279 32.979 31.823 -0.205 0.000 0.985 242 V HN 0.933 nan 8.190 nan 0.000 0.443 243 T N 3.654 118.107 114.554 -0.168 0.000 2.852 243 T HA 0.715 5.064 4.350 -0.002 0.000 0.281 243 T C 0.545 175.239 174.700 -0.010 0.000 0.993 243 T CA 0.298 62.379 62.100 -0.032 0.000 0.933 243 T CB 1.315 70.367 68.868 0.308 0.000 1.187 243 T HN 0.945 nan 8.240 nan 0.000 0.559 244 A N 1.682 124.528 122.820 0.043 0.000 2.386 244 A HA 0.539 4.857 4.320 -0.002 0.000 0.246 244 A C -2.312 175.305 177.584 0.056 0.000 1.089 244 A CA -1.067 50.990 52.037 0.034 0.000 0.790 244 A CB -0.822 18.205 19.000 0.045 0.000 1.042 244 A HN 0.648 nan 8.150 nan 0.000 0.497 245 P HA 0.018 nan 4.420 nan 0.000 0.269 245 P C 1.123 178.464 177.300 0.069 0.000 1.217 245 P CA -0.175 62.962 63.100 0.062 0.000 0.783 245 P CB 0.384 32.114 31.700 0.050 0.000 0.898 246 I N 0.962 121.579 120.570 0.080 0.000 2.208 246 I HA -0.252 3.917 4.170 -0.002 0.000 0.245 246 I C 0.743 176.881 176.117 0.034 0.000 1.097 246 I CA 1.898 63.235 61.300 0.063 0.000 1.363 246 I CB 0.014 38.053 38.000 0.063 0.000 1.051 246 I HN 0.232 nan 8.210 nan 0.000 0.413 247 D N 1.214 121.634 120.400 0.033 0.000 2.336 247 D HA 0.032 4.671 4.640 -0.002 0.000 0.228 247 D C 0.223 176.534 176.300 0.018 0.000 1.120 247 D CA 0.434 54.444 54.000 0.017 0.000 0.839 247 D CB 0.118 40.926 40.800 0.014 0.000 0.932 247 D HN 0.563 nan 8.370 nan 0.000 0.509 248 E N 0.859 121.075 120.200 0.027 0.000 2.989 248 E HA 0.058 4.407 4.350 -0.002 0.000 0.207 248 E C -0.609 176.011 176.600 0.032 0.000 0.989 248 E CA -0.251 56.164 56.400 0.026 0.000 1.186 248 E CB 0.559 30.275 29.700 0.027 0.000 1.141 248 E HN 0.012 nan 8.360 nan 0.000 0.454 249 D N -0.219 120.198 120.400 0.028 0.000 2.870 249 D HA -0.167 4.472 4.640 -0.002 0.000 0.228 249 D C 1.181 177.519 176.300 0.063 0.000 1.147 249 D CA 0.822 54.841 54.000 0.032 0.000 0.757 249 D CB -1.346 39.472 40.800 0.030 0.000 1.091 249 D HN 0.598 nan 8.370 nan 0.000 0.429 250 G N 0.554 109.401 108.800 0.077 0.000 2.446 250 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.217 250 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.217 250 G C 1.641 176.652 174.900 0.186 0.000 1.168 250 G CA 0.764 45.942 45.100 0.129 0.000 0.771 250 G HN 0.380 nan 8.290 nan 0.000 0.551 251 I N 1.112 121.761 120.570 0.131 0.000 2.202 251 I HA -0.122 4.047 4.170 -0.002 0.000 0.242 251 I C 2.958 179.153 176.117 0.131 0.000 1.091 251 I CA 1.628 63.006 61.300 0.130 0.000 1.368 251 I CB -1.150 36.823 38.000 -0.044 0.000 1.058 251 I HN 0.282 nan 8.210 nan 0.000 0.410 252 S N 0.647 116.387 115.700 0.068 0.000 2.368 252 S HA -0.200 4.269 4.470 -0.002 0.000 0.225 252 S C 2.025 176.698 174.600 0.120 0.000 1.030 252 S CA 1.408 59.649 58.200 0.069 0.000 0.999 252 S CB -0.056 63.160 63.200 0.027 0.000 0.844 252 S HN 0.364 nan 8.310 nan 0.000 0.459 253 K N 0.713 121.194 120.400 0.134 0.000 2.097 253 K HA 0.018 4.337 4.320 -0.002 0.000 0.206 253 K C 2.390 179.122 176.600 0.221 0.000 1.049 253 K CA 1.179 57.557 56.287 0.152 0.000 0.933 253 K CB -0.365 32.219 32.500 0.139 0.000 0.717 253 K HN 0.444 nan 8.250 nan 0.000 0.442 254 A N 1.048 124.058 122.820 0.318 0.000 1.898 254 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 254 A C 2.096 179.929 177.584 0.415 0.000 1.181 254 A CA 1.410 53.697 52.037 0.418 0.000 0.620 254 A CB -0.398 18.997 19.000 0.657 0.000 0.819 254 A HN 0.175 nan 8.150 nan 0.000 0.442 255 M N -0.867 118.965 119.600 0.386 0.000 2.175 255 M HA -0.124 4.355 4.480 -0.002 0.000 0.264 255 M C 2.083 178.505 176.300 0.203 0.000 1.063 255 M CA 1.536 57.038 55.300 0.336 0.000 1.119 255 M CB -0.256 32.487 32.600 0.238 0.000 1.377 255 M HN 0.302 nan 8.290 nan 0.000 0.415 256 K N -0.822 119.662 120.400 0.139 0.000 2.057 256 K HA -0.203 4.116 4.320 -0.002 0.000 0.206 256 K C 1.906 178.513 176.600 0.010 0.000 1.050 256 K CA 1.497 57.825 56.287 0.068 0.000 0.935 256 K CB -0.380 32.157 32.500 0.061 0.000 0.715 256 K HN 0.320 nan 8.250 nan 0.000 0.439 257 H N 0.054 119.057 119.070 -0.111 0.000 2.352 257 H HA -0.126 4.429 4.556 -0.002 0.000 0.299 257 H C 1.317 176.380 175.328 -0.441 0.000 1.097 257 H CA 1.838 57.687 56.048 -0.331 0.000 1.311 257 H CB -0.181 29.233 29.762 -0.580 0.000 1.377 257 H HN 0.140 nan 8.280 nan 0.000 0.504 258 F N -0.545 119.228 119.950 -0.296 0.000 2.780 258 F HA 0.173 4.699 4.527 -0.002 0.000 0.299 258 F C 2.049 177.736 175.800 -0.188 0.000 1.146 258 F CA 0.610 58.423 58.000 -0.311 0.000 1.428 258 F CB 0.311 39.210 39.000 -0.169 0.000 1.115 258 F HN 0.453 nan 8.300 nan 0.000 0.583 259 G N 0.195 108.994 108.800 -0.001 0.000 2.136 259 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.242 259 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.242 259 G C 1.012 175.936 174.900 0.040 0.000 0.989 259 G CA 0.355 45.456 45.100 0.001 0.000 0.682 259 G HN 0.224 nan 8.290 nan 0.000 0.522 260 I N 0.617 121.240 120.570 0.089 0.000 2.226 260 I HA 0.082 4.251 4.170 -0.002 0.000 0.245 260 I C 1.958 178.101 176.117 0.044 0.000 1.100 260 I CA 1.918 63.261 61.300 0.073 0.000 1.374 260 I CB -0.894 37.182 38.000 0.127 0.000 1.057 260 I HN 0.663 nan 8.210 nan 0.000 0.413 261 I N 0.000 120.600 120.570 0.050 0.000 2.984 261 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 261 I CA 0.000 61.317 61.300 0.029 0.000 1.566 261 I CB 0.000 38.018 38.000 0.030 0.000 1.214 261 I HN 0.000 nan 8.210 nan 0.000 0.494