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 2e9d_1_A DATA FIRST_RESID 16 DATA SEQUENCE HGCRHVAIIM DGNGRWAKKQ GKIRAFGHKA GAKSVRRAVS FAANNGIEAL DATA SEQUENCE TLYAFSXXXX XXXAQEVSAL MELFVWALDS EVKSLHRHNV RLRIIGDTSR DATA SEQUENCE FNSRLQERIR KSEALTAGNT GLTLNIAANY GGRWDIVQGV RQLAEKVQQG DATA SEQUENCE NLQPDQIDEE MLNQHVCMHE LAPVDLVIRT GGEHRISNFL LWQIAYAELY DATA SEQUENCE FTDVLWPDFD EQDFEGALNA FANRE 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 16 H HA 0.000 nan 4.556 nan 0.000 0.296 16 H C 0.000 175.493 175.328 0.274 0.000 0.993 16 H CA 0.000 56.146 56.048 0.163 0.000 1.023 16 H CB 0.000 29.852 29.762 0.150 0.000 1.292 17 G N 0.815 109.710 108.800 0.158 0.000 2.305 17 G HA2 -0.288 3.672 3.960 0.000 0.000 0.287 17 G HA3 -0.288 3.672 3.960 0.000 0.000 0.287 17 G C 0.042 175.222 174.900 0.467 0.000 1.036 17 G CA 0.402 45.664 45.100 0.270 0.000 0.887 17 G HN 0.897 nan 8.290 nan 0.000 0.505 18 C N -0.215 119.301 119.300 0.361 0.000 2.346 18 C HA 0.780 5.240 4.460 0.000 0.000 0.326 18 C C 1.435 176.487 174.990 0.103 0.000 1.224 18 C CA -0.700 58.316 59.018 -0.003 0.000 1.408 18 C CB 0.711 28.271 27.740 -0.299 0.000 2.089 18 C HN 0.602 nan 8.230 nan 0.000 0.456 19 R N 1.474 122.004 120.500 0.049 0.000 2.164 19 R HA 0.194 4.534 4.340 0.000 0.000 0.198 19 R C 0.333 176.687 176.300 0.090 0.000 1.028 19 R CA 0.205 56.351 56.100 0.077 0.000 1.083 19 R CB 0.159 30.506 30.300 0.077 0.000 1.026 19 R HN 0.793 nan 8.270 nan 0.000 0.514 20 H N 0.570 119.626 119.070 -0.023 0.000 2.547 20 H HA 0.429 4.985 4.556 -0.000 0.000 0.342 20 H C -1.460 173.846 175.328 -0.037 0.000 1.048 20 H CA -0.840 55.200 56.048 -0.013 0.000 1.204 20 H CB 1.489 31.248 29.762 -0.004 0.000 1.493 20 H HN -0.190 nan 8.280 nan 0.000 0.511 21 V N 4.039 124.164 119.914 0.352 0.000 2.448 21 V HA 0.591 4.711 4.120 0.000 0.000 0.295 21 V C -0.354 175.862 176.094 0.203 0.000 1.025 21 V CA -0.590 61.822 62.300 0.186 0.000 0.859 21 V CB 1.304 33.272 31.823 0.242 0.000 0.988 21 V HN 0.893 nan 8.190 nan 0.000 0.431 22 A N 6.612 129.464 122.820 0.053 0.000 2.318 22 A HA 0.907 5.227 4.320 0.000 0.000 0.317 22 A C -0.793 176.797 177.584 0.009 0.000 1.159 22 A CA -0.501 51.590 52.037 0.091 0.000 0.799 22 A CB 0.734 19.784 19.000 0.083 0.000 1.194 22 A HN 0.753 nan 8.150 nan 0.000 0.479 23 I N 2.782 123.309 120.570 -0.073 0.000 2.465 23 I HA 0.373 4.544 4.170 0.000 0.000 0.291 23 I C -0.815 175.064 176.117 -0.397 0.000 1.014 23 I CA -0.461 60.674 61.300 -0.274 0.000 1.093 23 I CB 1.983 39.728 38.000 -0.426 0.000 1.267 23 I HN 0.493 nan 8.210 nan 0.000 0.431 24 I N 6.239 126.581 120.570 -0.380 0.000 2.306 24 I HA 0.294 4.464 4.170 0.000 0.000 0.288 24 I C -0.093 175.797 176.117 -0.379 0.000 1.036 24 I CA -0.193 60.892 61.300 -0.358 0.000 1.221 24 I CB 0.918 38.774 38.000 -0.240 0.000 1.385 24 I HN 0.435 nan 8.210 nan 0.000 0.472 25 M N 5.972 125.253 119.600 -0.532 0.000 2.146 25 M HA 0.313 4.793 4.480 0.000 0.000 0.357 25 M C -0.732 175.412 176.300 -0.259 0.000 1.261 25 M CA 0.291 55.145 55.300 -0.743 0.000 1.106 25 M CB 0.731 32.454 32.600 -1.462 0.000 1.612 25 M HN 0.397 nan 8.290 nan 0.000 0.470 26 D N 1.177 121.577 120.400 0.000 0.000 2.803 26 D HA 0.568 5.208 4.640 0.000 0.000 0.218 26 D C 0.116 176.564 176.300 0.246 0.000 1.245 26 D CA 0.584 54.674 54.000 0.151 0.000 0.821 26 D CB 1.719 42.615 40.800 0.159 0.000 1.626 26 D HN 0.685 nan 8.370 nan 0.000 0.487 27 G N 2.409 111.359 108.800 0.249 0.000 2.227 27 G HA2 -0.233 3.727 3.960 0.000 0.000 0.168 27 G HA3 -0.233 3.727 3.960 0.000 0.000 0.168 27 G C 0.929 176.011 174.900 0.304 0.000 1.006 27 G CA 0.328 45.588 45.100 0.267 0.000 0.684 27 G HN 0.529 nan 8.290 nan 0.000 0.489 28 N N 0.509 119.380 118.700 0.284 0.000 2.043 28 N HA -0.085 4.655 4.740 0.000 0.000 0.193 28 N C 2.460 178.166 175.510 0.326 0.000 1.037 28 N CA 1.350 54.575 53.050 0.292 0.000 0.851 28 N CB -0.231 38.437 38.487 0.301 0.000 1.027 28 N HN 0.429 nan 8.380 nan 0.000 0.422 29 G N 1.139 110.094 108.800 0.258 0.000 2.421 29 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 29 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 29 G C 1.551 176.575 174.900 0.206 0.000 1.171 29 G CA 0.458 45.677 45.100 0.199 0.000 0.775 29 G HN 0.227 nan 8.290 nan 0.000 0.543 30 R N -1.155 119.475 120.500 0.218 0.000 2.096 30 R HA -0.103 4.237 4.340 0.000 0.000 0.235 30 R C 2.238 178.680 176.300 0.236 0.000 1.127 30 R CA 1.271 57.486 56.100 0.192 0.000 0.968 30 R CB -0.372 30.039 30.300 0.185 0.000 0.861 30 R HN 0.562 nan 8.270 nan 0.000 0.440 31 W N 0.874 122.237 121.300 0.104 0.000 2.354 31 W HA -0.222 4.438 4.660 0.000 0.000 0.315 31 W C 2.169 178.754 176.519 0.110 0.000 1.206 31 W CA 2.115 59.523 57.345 0.105 0.000 1.290 31 W CB -0.381 29.151 29.460 0.119 0.000 1.152 31 W HN 0.105 nan 8.180 nan 0.000 0.489 32 A N 0.521 123.588 122.820 0.412 0.000 1.877 32 A HA -0.258 4.063 4.320 0.000 0.000 0.216 32 A C 2.066 179.650 177.584 0.001 0.000 1.186 32 A CA 2.140 54.310 52.037 0.222 0.000 0.620 32 A CB -1.161 18.036 19.000 0.329 0.000 0.822 32 A HN 0.405 nan 8.150 nan 0.000 0.443 33 K N 0.166 120.586 120.400 0.033 0.000 2.020 33 K HA -0.255 4.065 4.320 0.000 0.000 0.212 33 K C 1.977 178.534 176.600 -0.072 0.000 1.050 33 K CA 2.050 58.329 56.287 -0.013 0.000 0.929 33 K CB -0.268 32.244 32.500 0.021 0.000 0.714 33 K HN 0.493 nan 8.250 nan 0.000 0.443 34 K N 0.178 120.524 120.400 -0.091 0.000 2.113 34 K HA -0.171 4.149 4.320 0.000 0.000 0.208 34 K C 2.084 178.562 176.600 -0.203 0.000 1.047 34 K CA 1.557 57.763 56.287 -0.135 0.000 0.928 34 K CB -0.076 32.334 32.500 -0.150 0.000 0.716 34 K HN 0.352 nan 8.250 nan 0.000 0.446 35 Q N -0.322 119.294 119.800 -0.307 0.000 2.482 35 Q HA 0.012 4.352 4.340 0.000 0.000 0.209 35 Q C 0.930 176.774 176.000 -0.260 0.000 0.961 35 Q CA 0.864 56.461 55.803 -0.343 0.000 0.945 35 Q CB 0.609 29.039 28.738 -0.513 0.000 1.012 35 Q HN 0.596 nan 8.270 nan 0.000 0.515 36 G N 1.734 110.420 108.800 -0.190 0.000 2.160 36 G HA2 -0.261 3.699 3.960 0.000 0.000 0.251 36 G HA3 -0.261 3.699 3.960 0.000 0.000 0.251 36 G C -0.005 174.795 174.900 -0.167 0.000 1.008 36 G CA 0.360 45.370 45.100 -0.150 0.000 0.724 36 G HN 0.222 nan 8.290 nan 0.000 0.514 37 K N -0.294 119.996 120.400 -0.185 0.000 2.211 37 K HA 0.714 5.034 4.320 0.000 0.000 0.237 37 K C 0.960 177.533 176.600 -0.044 0.000 1.002 37 K CA -0.858 55.319 56.287 -0.183 0.000 0.885 37 K CB 1.642 33.913 32.500 -0.381 0.000 1.136 37 K HN 0.389 nan 8.250 nan 0.000 0.448 38 I N -1.173 119.392 120.570 -0.009 0.000 2.612 38 I HA 0.246 4.417 4.170 0.000 0.000 0.295 38 I C 1.409 177.558 176.117 0.053 0.000 1.011 38 I CA -0.838 60.477 61.300 0.026 0.000 1.326 38 I CB 0.784 38.794 38.000 0.018 0.000 1.427 38 I HN 0.436 nan 8.210 nan 0.000 0.537 39 R N 3.381 123.871 120.500 -0.016 0.000 2.159 39 R HA -0.287 4.053 4.340 0.000 0.000 0.252 39 R C 2.154 178.225 176.300 -0.381 0.000 1.144 39 R CA 1.997 57.985 56.100 -0.186 0.000 0.961 39 R CB -1.052 29.154 30.300 -0.157 0.000 0.877 39 R HN 0.938 nan 8.270 nan 0.000 0.444 40 A N 1.114 123.847 122.820 -0.144 0.000 1.903 40 A HA -0.243 4.077 4.320 0.000 0.000 0.219 40 A C 2.042 179.657 177.584 0.052 0.000 1.191 40 A CA 1.705 53.722 52.037 -0.034 0.000 0.638 40 A CB -0.805 18.245 19.000 0.084 0.000 0.823 40 A HN 0.399 nan 8.150 nan 0.000 0.451 41 F N 0.906 120.853 119.950 -0.005 0.000 2.171 41 F HA -0.016 4.511 4.527 0.000 0.000 0.300 41 F C 2.295 178.192 175.800 0.161 0.000 1.090 41 F CA 1.451 59.507 58.000 0.094 0.000 1.293 41 F CB -0.514 38.556 39.000 0.116 0.000 1.013 41 F HN 0.212 nan 8.300 nan 0.000 0.486 42 G N -1.054 107.897 108.800 0.251 0.000 2.402 42 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 42 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 42 G C 1.402 176.344 174.900 0.070 0.000 1.162 42 G CA 0.888 46.125 45.100 0.228 0.000 0.777 42 G HN 0.405 nan 8.290 nan 0.000 0.539 43 H N 0.474 119.591 119.070 0.079 0.000 2.387 43 H HA -0.018 4.538 4.556 0.000 0.000 0.299 43 H C 2.443 177.760 175.328 -0.017 0.000 1.099 43 H CA 1.477 57.550 56.048 0.042 0.000 1.315 43 H CB -0.226 29.573 29.762 0.061 0.000 1.380 43 H HN 0.273 nan 8.280 nan 0.000 0.513 44 K N 0.939 121.363 120.400 0.041 0.000 2.057 44 K HA -0.011 4.309 4.320 0.000 0.000 0.207 44 K C 2.262 178.761 176.600 -0.169 0.000 1.049 44 K CA 1.254 57.501 56.287 -0.068 0.000 0.931 44 K CB -0.345 32.065 32.500 -0.150 0.000 0.714 44 K HN 0.224 nan 8.250 nan 0.000 0.440 45 A N -0.367 122.267 122.820 -0.311 0.000 2.014 45 A HA 0.047 4.367 4.320 0.000 0.000 0.218 45 A C 2.305 179.671 177.584 -0.363 0.000 1.163 45 A CA 1.588 53.339 52.037 -0.477 0.000 0.652 45 A CB -0.974 17.438 19.000 -0.981 0.000 0.808 45 A HN 0.448 nan 8.150 nan 0.000 0.449 46 G N -0.367 108.338 108.800 -0.158 0.000 2.402 46 G HA2 0.049 4.009 3.960 0.000 0.000 0.216 46 G HA3 0.049 4.009 3.960 0.000 0.000 0.216 46 G C 1.715 176.734 174.900 0.198 0.000 1.162 46 G CA 1.209 46.371 45.100 0.104 0.000 0.777 46 G HN 0.721 nan 8.290 nan 0.000 0.539 47 A N 0.617 123.497 122.820 0.100 0.000 1.930 47 A HA 0.043 4.363 4.320 0.000 0.000 0.217 47 A C 2.186 179.798 177.584 0.048 0.000 1.175 47 A CA 2.036 54.128 52.037 0.093 0.000 0.627 47 A CB -0.362 18.671 19.000 0.054 0.000 0.815 47 A HN 0.409 nan 8.150 nan 0.000 0.443 48 K N -0.475 119.906 120.400 -0.030 0.000 2.148 48 K HA -0.092 4.228 4.320 0.000 0.000 0.204 48 K C 2.170 178.728 176.600 -0.071 0.000 1.050 48 K CA 1.473 57.720 56.287 -0.066 0.000 0.942 48 K CB -0.180 32.244 32.500 -0.127 0.000 0.724 48 K HN 0.382 nan 8.250 nan 0.000 0.446 49 S N -0.238 115.393 115.700 -0.115 0.000 2.436 49 S HA -0.035 4.436 4.470 0.000 0.000 0.228 49 S C 1.711 176.367 174.600 0.093 0.000 1.014 49 S CA 0.715 58.780 58.200 -0.226 0.000 0.950 49 S CB 0.004 62.742 63.200 -0.769 0.000 0.784 49 S HN 0.208 nan 8.310 nan 0.000 0.504 50 V N 1.750 121.854 119.914 0.316 0.000 2.427 50 V HA -0.081 4.039 4.120 0.000 0.000 0.248 50 V C 2.633 178.857 176.094 0.216 0.000 1.051 50 V CA 1.702 64.232 62.300 0.383 0.000 1.048 50 V CB -0.615 31.360 31.823 0.253 0.000 0.666 50 V HN 0.407 nan 8.190 nan 0.000 0.456 51 R N -0.388 120.180 120.500 0.113 0.000 2.075 51 R HA -0.105 4.235 4.340 0.000 0.000 0.232 51 R C 2.605 178.943 176.300 0.064 0.000 1.126 51 R CA 1.376 57.508 56.100 0.053 0.000 0.963 51 R CB -0.335 29.965 30.300 -0.001 0.000 0.858 51 R HN 0.378 nan 8.270 nan 0.000 0.435 52 R N 0.517 121.053 120.500 0.060 0.000 2.096 52 R HA -0.117 4.223 4.340 0.000 0.000 0.235 52 R C 1.970 178.380 176.300 0.183 0.000 1.127 52 R CA 1.573 57.715 56.100 0.068 0.000 0.968 52 R CB -0.160 30.137 30.300 -0.005 0.000 0.861 52 R HN 0.209 nan 8.270 nan 0.000 0.440 53 A N 0.403 123.386 122.820 0.272 0.000 1.873 53 A HA -0.074 4.246 4.320 0.000 0.000 0.215 53 A C 2.297 180.159 177.584 0.464 0.000 1.186 53 A CA 1.377 53.712 52.037 0.497 0.000 0.616 53 A CB -0.674 18.676 19.000 0.584 0.000 0.823 53 A HN 0.191 nan 8.150 nan 0.000 0.442 54 V N 0.057 120.150 119.914 0.298 0.000 2.214 54 V HA -0.310 3.810 4.120 0.000 0.000 0.247 54 V C 2.778 178.959 176.094 0.145 0.000 1.051 54 V CA 2.539 64.959 62.300 0.199 0.000 1.003 54 V CB -1.105 30.781 31.823 0.106 0.000 0.635 54 V HN 0.591 nan 8.190 nan 0.000 0.447 55 S N -0.526 115.228 115.700 0.090 0.000 2.390 55 S HA -0.341 4.129 4.470 0.000 0.000 0.234 55 S C 1.735 176.364 174.600 0.048 0.000 1.063 55 S CA 2.600 60.822 58.200 0.038 0.000 1.108 55 S CB -0.686 62.529 63.200 0.024 0.000 0.975 55 S HN 0.587 nan 8.310 nan 0.000 0.442 56 F N 2.048 121.974 119.950 -0.041 0.000 2.126 56 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 56 F C 2.290 177.948 175.800 -0.238 0.000 1.096 56 F CA 1.105 59.016 58.000 -0.148 0.000 1.255 56 F CB -0.640 38.244 39.000 -0.192 0.000 0.997 56 F HN 0.188 nan 8.300 nan 0.000 0.479 57 A N 0.431 123.245 122.820 -0.009 0.000 1.883 57 A HA -0.115 4.205 4.320 0.000 0.000 0.217 57 A C 2.422 179.933 177.584 -0.121 0.000 1.186 57 A CA 1.992 53.980 52.037 -0.082 0.000 0.624 57 A CB -1.610 17.448 19.000 0.097 0.000 0.822 57 A HN 0.514 nan 8.150 nan 0.000 0.444 58 A N 0.813 123.591 122.820 -0.070 0.000 1.841 58 A HA -0.205 4.115 4.320 0.000 0.000 0.216 58 A C 1.610 179.121 177.584 -0.122 0.000 1.199 58 A CA 1.676 53.675 52.037 -0.064 0.000 0.621 58 A CB -0.847 18.141 19.000 -0.019 0.000 0.835 58 A HN 0.569 nan 8.150 nan 0.000 0.445 59 N N 0.893 119.494 118.700 -0.165 0.000 2.696 59 N HA -0.073 4.667 4.740 0.000 0.000 0.196 59 N C 0.001 175.320 175.510 -0.317 0.000 1.220 59 N CA 0.681 53.605 53.050 -0.211 0.000 0.940 59 N CB -0.465 37.899 38.487 -0.205 0.000 0.999 59 N HN 0.555 nan 8.380 nan 0.000 0.447 60 N N -0.447 118.044 118.700 -0.348 0.000 2.536 60 N HA 0.088 4.828 4.740 0.000 0.000 0.286 60 N C 0.393 175.844 175.510 -0.097 0.000 1.577 60 N CA 0.063 52.916 53.050 -0.328 0.000 0.883 60 N CB 1.065 39.135 38.487 -0.695 0.000 1.390 60 N HN 0.127 nan 8.380 nan 0.000 0.491 61 G N 1.525 110.275 108.800 -0.083 0.000 2.320 61 G HA2 -0.311 3.649 3.960 0.000 0.000 0.291 61 G HA3 -0.311 3.649 3.960 0.000 0.000 0.291 61 G C 0.370 175.279 174.900 0.015 0.000 0.994 61 G CA 0.463 45.543 45.100 -0.033 0.000 0.760 61 G HN 0.447 nan 8.290 nan 0.000 0.514 62 I N -0.023 120.549 120.570 0.005 0.000 2.634 62 I HA 0.112 4.282 4.170 0.000 0.000 0.284 62 I C 1.609 177.727 176.117 0.001 0.000 1.124 62 I CA 0.083 61.403 61.300 0.032 0.000 1.417 62 I CB 0.766 38.757 38.000 -0.014 0.000 1.396 62 I HN 0.250 nan 8.210 nan 0.000 0.571 63 E N 4.099 124.299 120.200 -0.001 0.000 2.086 63 E HA 0.147 4.497 4.350 0.000 0.000 0.190 63 E C 0.089 176.637 176.600 -0.086 0.000 0.975 63 E CA 0.426 56.804 56.400 -0.037 0.000 0.813 63 E CB 0.269 29.951 29.700 -0.031 0.000 0.768 63 E HN 0.703 nan 8.360 nan 0.000 0.457 64 A N 0.790 123.528 122.820 -0.136 0.000 2.498 64 A HA 0.627 4.947 4.320 0.000 0.000 0.298 64 A C -1.787 175.714 177.584 -0.138 0.000 1.075 64 A CA -0.628 51.248 52.037 -0.269 0.000 0.714 64 A CB 1.624 20.202 19.000 -0.702 0.000 1.299 64 A HN 0.078 nan 8.150 nan 0.000 0.407 65 L N 0.961 122.151 121.223 -0.055 0.000 2.482 65 L HA 0.717 5.057 4.340 0.000 0.000 0.269 65 L C -0.923 176.021 176.870 0.123 0.000 0.967 65 L CA 0.261 55.169 54.840 0.113 0.000 0.851 65 L CB 2.100 44.255 42.059 0.160 0.000 1.242 65 L HN 0.596 nan 8.230 nan 0.000 0.404 66 T N 6.345 121.029 114.554 0.217 0.000 2.770 66 T HA 0.664 5.014 4.350 0.000 0.000 0.283 66 T C -0.379 174.410 174.700 0.148 0.000 0.988 66 T CA -0.275 61.951 62.100 0.210 0.000 0.957 66 T CB 0.838 69.891 68.868 0.308 0.000 0.930 66 T HN 0.462 nan 8.240 nan 0.000 0.443 67 L N 3.408 124.677 121.223 0.077 0.000 2.334 67 L HA 0.642 4.982 4.340 0.000 0.000 0.276 67 L C -1.109 175.712 176.870 -0.080 0.000 1.014 67 L CA -1.249 53.552 54.840 -0.065 0.000 0.815 67 L CB 1.607 43.603 42.059 -0.104 0.000 1.268 67 L HN 0.665 nan 8.230 nan 0.000 0.428 68 Y N 2.115 122.122 120.300 -0.488 0.000 2.331 68 Y HA 0.647 5.197 4.550 0.000 0.000 0.326 68 Y C -0.518 175.093 175.900 -0.481 0.000 1.020 68 Y CA -0.869 56.892 58.100 -0.564 0.000 1.136 68 Y CB 1.643 39.351 38.460 -1.253 0.000 1.157 68 Y HN 0.604 nan 8.280 nan 0.000 0.444 69 A N 6.952 129.414 122.820 -0.596 0.000 2.310 69 A HA 0.385 4.705 4.320 0.000 0.000 0.300 69 A C -1.282 175.957 177.584 -0.576 0.000 1.269 69 A CA -0.288 51.444 52.037 -0.509 0.000 0.909 69 A CB -0.562 18.197 19.000 -0.402 0.000 1.144 69 A HN 0.680 nan 8.150 nan 0.000 0.540 70 F N 3.183 122.849 119.950 -0.472 0.000 2.396 70 F HA 0.536 5.063 4.527 0.000 0.000 0.343 70 F C 0.592 176.279 175.800 -0.189 0.000 1.104 70 F CA 0.252 58.069 58.000 -0.305 0.000 1.161 70 F CB 1.230 40.191 39.000 -0.065 0.000 1.146 70 F HN 0.471 nan 8.300 nan 0.000 0.522 80 Q N 0.538 120.300 119.800 -0.063 0.000 2.050 80 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 80 Q C 1.833 177.788 176.000 -0.075 0.000 0.980 80 Q CA 1.671 57.433 55.803 -0.068 0.000 0.840 80 Q CB -0.209 28.496 28.738 -0.055 0.000 0.898 80 Q HN 0.795 nan 8.270 nan 0.000 0.424 81 E N 0.692 120.854 120.200 -0.063 0.000 2.070 81 E HA -0.232 4.118 4.350 0.000 0.000 0.197 81 E C 2.021 178.576 176.600 -0.074 0.000 1.004 81 E CA 1.681 58.045 56.400 -0.060 0.000 0.805 81 E CB 0.033 29.704 29.700 -0.048 0.000 0.744 81 E HN 0.191 nan 8.360 nan 0.000 0.451 82 V N 0.985 120.848 119.914 -0.085 0.000 2.250 82 V HA -0.346 3.774 4.120 0.000 0.000 0.250 82 V C 2.423 178.442 176.094 -0.124 0.000 1.060 82 V CA 2.219 64.457 62.300 -0.104 0.000 1.030 82 V CB -0.873 30.883 31.823 -0.112 0.000 0.643 82 V HN 0.269 nan 8.190 nan 0.000 0.445 83 S N 0.341 115.954 115.700 -0.145 0.000 2.400 83 S HA -0.168 4.302 4.470 0.000 0.000 0.232 83 S C 2.128 176.630 174.600 -0.164 0.000 1.025 83 S CA 1.437 59.514 58.200 -0.205 0.000 0.993 83 S CB -0.517 62.567 63.200 -0.193 0.000 0.808 83 S HN 0.702 nan 8.310 nan 0.000 0.478 84 A N 1.821 124.578 122.820 -0.105 0.000 1.855 84 A HA 0.150 4.470 4.320 0.000 0.000 0.213 84 A C 2.090 179.655 177.584 -0.032 0.000 1.195 84 A CA 0.812 52.807 52.037 -0.070 0.000 0.610 84 A CB -0.795 18.168 19.000 -0.062 0.000 0.837 84 A HN 0.417 nan 8.150 nan 0.000 0.444 85 L N -0.696 120.507 121.223 -0.034 0.000 2.089 85 L HA -0.272 4.068 4.340 0.000 0.000 0.213 85 L C 2.496 179.403 176.870 0.061 0.000 1.079 85 L CA 1.232 56.070 54.840 -0.003 0.000 0.758 85 L CB -0.650 41.381 42.059 -0.046 0.000 0.891 85 L HN 0.337 nan 8.230 nan 0.000 0.433 86 M N -0.892 118.735 119.600 0.045 0.000 2.476 86 M HA -0.105 4.375 4.480 0.000 0.000 0.262 86 M C 1.989 178.498 176.300 0.348 0.000 1.079 86 M CA 1.290 56.706 55.300 0.193 0.000 1.104 86 M CB -0.868 31.808 32.600 0.126 0.000 1.409 86 M HN 0.317 nan 8.290 nan 0.000 0.467 87 E N 0.086 120.393 120.200 0.178 0.000 2.122 87 E HA -0.015 4.335 4.350 0.000 0.000 0.190 87 E C 2.149 178.870 176.600 0.202 0.000 0.977 87 E CA 0.637 57.142 56.400 0.175 0.000 0.820 87 E CB -0.001 29.726 29.700 0.044 0.000 0.770 87 E HN 0.446 nan 8.360 nan 0.000 0.462 88 L N 0.431 121.758 121.223 0.173 0.000 2.056 88 L HA -0.135 4.205 4.340 0.000 0.000 0.207 88 L C 2.510 179.556 176.870 0.293 0.000 1.078 88 L CA 0.919 55.884 54.840 0.209 0.000 0.749 88 L CB -0.502 41.643 42.059 0.144 0.000 0.901 88 L HN 0.113 nan 8.230 nan 0.000 0.433 89 F N 0.886 120.911 119.950 0.125 0.000 2.095 89 F HA -0.199 4.328 4.527 0.000 0.000 0.298 89 F C 2.205 178.076 175.800 0.120 0.000 1.104 89 F CA 1.652 59.711 58.000 0.098 0.000 1.232 89 F CB -0.334 38.708 39.000 0.070 0.000 0.987 89 F HN -0.245 nan 8.300 nan 0.000 0.475 90 V N -0.951 119.004 119.914 0.069 0.000 2.515 90 V HA -0.260 3.860 4.120 0.000 0.000 0.250 90 V C 1.985 178.085 176.094 0.010 0.000 1.058 90 V CA 1.744 64.012 62.300 -0.054 0.000 1.064 90 V CB -1.164 30.770 31.823 0.186 0.000 0.675 90 V HN 0.633 nan 8.190 nan 0.000 0.461 91 W N 1.149 122.412 121.300 -0.063 0.000 2.381 91 W HA -0.089 4.571 4.660 -0.000 0.000 0.301 91 W C 2.455 178.924 176.519 -0.082 0.000 1.205 91 W CA 1.715 59.032 57.345 -0.047 0.000 1.285 91 W CB -0.317 29.140 29.460 -0.006 0.000 1.133 91 W HN 0.182 nan 8.180 nan 0.000 0.521 92 A N -0.478 122.346 122.820 0.005 0.000 1.968 92 A HA -0.076 4.244 4.320 0.000 0.000 0.217 92 A C 1.618 179.065 177.584 -0.227 0.000 1.169 92 A CA 1.080 53.037 52.037 -0.133 0.000 0.638 92 A CB -0.889 18.096 19.000 -0.023 0.000 0.812 92 A HN 0.212 nan 8.150 nan 0.000 0.446 93 L N -0.074 120.956 121.223 -0.321 0.000 2.747 93 L HA 0.071 4.411 4.340 0.000 0.000 0.248 93 L C 0.197 176.925 176.870 -0.237 0.000 1.191 93 L CA 0.841 55.463 54.840 -0.363 0.000 1.003 93 L CB -0.315 41.365 42.059 -0.632 0.000 1.235 93 L HN 0.215 nan 8.230 nan 0.000 0.426 94 D N -3.051 117.215 120.400 -0.223 0.000 2.461 94 D HA 0.051 4.691 4.640 0.000 0.000 0.266 94 D C 1.977 178.163 176.300 -0.189 0.000 1.085 94 D CA 0.574 54.457 54.000 -0.195 0.000 0.887 94 D CB 0.602 41.264 40.800 -0.229 0.000 1.309 94 D HN 0.190 nan 8.370 nan 0.000 0.498 95 S N 0.401 115.968 115.700 -0.222 0.000 2.357 95 S HA -0.091 4.379 4.470 0.000 0.000 0.221 95 S C 1.461 175.993 174.600 -0.114 0.000 1.031 95 S CA 0.966 59.056 58.200 -0.183 0.000 0.982 95 S CB 0.104 63.179 63.200 -0.208 0.000 0.853 95 S HN 0.050 nan 8.310 nan 0.000 0.458 96 E N 1.165 121.301 120.200 -0.107 0.000 2.427 96 E HA 0.037 4.387 4.350 0.000 0.000 0.196 96 E C 2.104 178.681 176.600 -0.038 0.000 1.028 96 E CA 0.300 56.663 56.400 -0.063 0.000 0.864 96 E CB -0.492 29.172 29.700 -0.060 0.000 0.813 96 E HN 0.426 nan 8.360 nan 0.000 0.514 97 V N 2.131 122.011 119.914 -0.055 0.000 2.287 97 V HA -0.307 3.813 4.120 0.000 0.000 0.248 97 V C 2.216 178.320 176.094 0.016 0.000 1.053 97 V CA 1.995 64.279 62.300 -0.027 0.000 1.027 97 V CB -0.548 31.245 31.823 -0.051 0.000 0.646 97 V HN 0.275 nan 8.190 nan 0.000 0.447 98 K N 0.167 120.569 120.400 0.003 0.000 2.032 98 K HA -0.187 4.133 4.320 0.000 0.000 0.209 98 K C 2.460 179.106 176.600 0.077 0.000 1.048 98 K CA 1.782 58.088 56.287 0.033 0.000 0.927 98 K CB -0.511 31.988 32.500 -0.003 0.000 0.712 98 K HN 0.365 nan 8.250 nan 0.000 0.441 99 S N 1.000 116.738 115.700 0.064 0.000 2.399 99 S HA -0.019 4.451 4.470 0.000 0.000 0.231 99 S C 1.885 176.594 174.600 0.182 0.000 1.022 99 S CA 0.688 58.957 58.200 0.116 0.000 0.983 99 S CB -0.132 63.113 63.200 0.074 0.000 0.803 99 S HN 0.186 nan 8.310 nan 0.000 0.480 100 L N 0.085 121.379 121.223 0.118 0.000 2.044 100 L HA -0.066 4.274 4.340 0.000 0.000 0.205 100 L C 2.484 179.430 176.870 0.127 0.000 1.075 100 L CA 1.742 56.653 54.840 0.118 0.000 0.747 100 L CB -0.704 41.398 42.059 0.072 0.000 0.903 100 L HN 0.404 nan 8.230 nan 0.000 0.435 101 H N 0.723 119.809 119.070 0.026 0.000 2.290 101 H HA -0.159 4.397 4.556 0.000 0.000 0.298 101 H C 2.316 177.638 175.328 -0.010 0.000 1.087 101 H CA 1.765 57.815 56.048 0.003 0.000 1.291 101 H CB 0.034 29.789 29.762 -0.012 0.000 1.369 101 H HN 0.035 nan 8.280 nan 0.000 0.492 102 R N -0.874 119.611 120.500 -0.026 0.000 2.211 102 R HA -0.160 4.180 4.340 0.000 0.000 0.240 102 R C 0.904 176.994 176.300 -0.351 0.000 1.144 102 R CA 1.539 57.538 56.100 -0.169 0.000 0.992 102 R CB -0.280 29.967 30.300 -0.087 0.000 0.869 102 R HN 0.583 nan 8.270 nan 0.000 0.462 103 H N -0.879 118.142 119.070 -0.083 0.000 2.505 103 H HA 0.115 4.671 4.556 -0.000 0.000 0.286 103 H C -0.123 175.153 175.328 -0.085 0.000 1.072 103 H CA -0.241 55.766 56.048 -0.068 0.000 1.141 103 H CB 0.186 29.928 29.762 -0.034 0.000 1.550 103 H HN 0.061 nan 8.280 nan 0.000 0.547 104 N N 0.284 118.914 118.700 -0.118 0.000 2.756 104 N HA -0.173 4.567 4.740 0.000 0.000 0.248 104 N C -1.482 174.004 175.510 -0.039 0.000 1.062 104 N CA 0.429 53.404 53.050 -0.126 0.000 0.696 104 N CB -1.335 37.084 38.487 -0.114 0.000 0.946 104 N HN 0.099 nan 8.380 nan 0.000 0.548 105 V N 0.947 120.861 119.914 -0.000 0.000 2.513 105 V HA 0.433 4.553 4.120 0.000 0.000 0.299 105 V C 0.838 176.953 176.094 0.035 0.000 1.035 105 V CA -0.748 61.567 62.300 0.025 0.000 0.889 105 V CB 1.712 33.565 31.823 0.049 0.000 0.988 105 V HN 0.307 nan 8.190 nan 0.000 0.440 106 R N 3.366 123.878 120.500 0.020 0.000 2.254 106 R HA 0.565 4.905 4.340 0.000 0.000 0.318 106 R C -1.097 175.213 176.300 0.017 0.000 1.031 106 R CA -0.503 55.609 56.100 0.020 0.000 0.905 106 R CB 0.923 31.222 30.300 -0.000 0.000 1.050 106 R HN 0.577 nan 8.270 nan 0.000 0.456 107 L N 4.500 125.736 121.223 0.022 0.000 2.307 107 L HA 0.548 4.888 4.340 0.000 0.000 0.284 107 L C -1.032 175.845 176.870 0.012 0.000 1.023 107 L CA -0.235 54.616 54.840 0.018 0.000 0.810 107 L CB 1.248 43.317 42.059 0.018 0.000 1.231 107 L HN 0.611 nan 8.230 nan 0.000 0.423 108 R N 6.043 126.553 120.500 0.017 0.000 2.686 108 R HA 0.596 4.936 4.340 0.000 0.000 0.286 108 R C -1.341 174.984 176.300 0.042 0.000 0.969 108 R CA -0.735 55.376 56.100 0.019 0.000 0.898 108 R CB 2.145 32.449 30.300 0.006 0.000 1.183 108 R HN 0.508 nan 8.270 nan 0.000 0.456 109 I N 5.005 125.603 120.570 0.048 0.000 2.464 109 I HA 0.326 4.496 4.170 0.000 0.000 0.277 109 I C 0.602 176.769 176.117 0.083 0.000 1.040 109 I CA -0.642 60.701 61.300 0.071 0.000 1.153 109 I CB 0.841 38.872 38.000 0.053 0.000 1.274 109 I HN 0.543 nan 8.210 nan 0.000 0.469 110 I N 2.557 123.192 120.570 0.109 0.000 2.577 110 I HA 0.995 5.165 4.170 0.000 0.000 0.300 110 I C 0.472 176.749 176.117 0.267 0.000 0.990 110 I CA -0.168 61.250 61.300 0.196 0.000 1.283 110 I CB 1.844 39.937 38.000 0.154 0.000 1.411 110 I HN 0.614 nan 8.210 nan 0.000 0.515 111 G N 3.481 112.531 108.800 0.418 0.000 2.353 111 G HA2 -0.072 3.888 3.960 0.000 0.000 0.424 111 G HA3 -0.072 3.888 3.960 0.000 0.000 0.424 111 G C -1.587 173.178 174.900 -0.225 0.000 1.320 111 G CA -0.566 44.600 45.100 0.111 0.000 0.995 111 G HN 0.916 nan 8.290 nan 0.000 0.580 112 D N 0.524 120.527 120.400 -0.662 0.000 2.608 112 D HA 0.387 5.027 4.640 0.000 0.000 0.224 112 D C 1.880 178.208 176.300 0.047 0.000 1.123 112 D CA 0.583 54.335 54.000 -0.414 0.000 1.030 112 D CB -0.061 40.306 40.800 -0.722 0.000 1.093 112 D HN 0.694 nan 8.370 nan 0.000 0.497 113 T N -1.571 112.963 114.554 -0.035 0.000 3.219 113 T HA -0.047 4.303 4.350 0.000 0.000 0.249 113 T C 1.649 176.448 174.700 0.165 0.000 1.099 113 T CA 0.427 62.394 62.100 -0.222 0.000 0.988 113 T CB -0.169 68.474 68.868 -0.374 0.000 0.999 113 T HN 0.148 nan 8.240 nan 0.000 0.550 114 S N 0.989 116.828 115.700 0.231 0.000 2.446 114 S HA 0.072 4.542 4.470 0.000 0.000 0.225 114 S C 1.979 176.705 174.600 0.210 0.000 1.016 114 S CA -0.208 58.114 58.200 0.204 0.000 0.943 114 S CB -0.418 62.898 63.200 0.193 0.000 0.786 114 S HN 0.495 nan 8.310 nan 0.000 0.508 115 R N -0.366 120.285 120.500 0.250 0.000 2.310 115 R HA 0.274 4.614 4.340 0.000 0.000 0.202 115 R C -0.915 175.427 176.300 0.070 0.000 0.933 115 R CA -0.209 55.958 56.100 0.112 0.000 1.054 115 R CB -0.060 30.241 30.300 0.003 0.000 0.985 115 R HN 0.353 nan 8.270 nan 0.000 0.489 116 F N 1.975 121.935 119.950 0.016 0.000 2.384 116 F HA 0.135 4.662 4.527 0.000 0.000 0.338 116 F C 0.682 176.499 175.800 0.029 0.000 1.103 116 F CA -1.106 56.909 58.000 0.025 0.000 1.157 116 F CB 0.523 39.549 39.000 0.042 0.000 1.167 116 F HN 0.127 nan 8.300 nan 0.000 0.529 117 N N -0.312 118.487 118.700 0.164 0.000 2.273 117 N HA -0.059 4.681 4.740 0.000 0.000 0.227 117 N C 0.910 176.496 175.510 0.127 0.000 1.292 117 N CA 0.548 53.664 53.050 0.109 0.000 0.875 117 N CB 0.188 38.718 38.487 0.071 0.000 1.105 117 N HN 0.582 nan 8.380 nan 0.000 0.434 118 S N -0.478 115.274 115.700 0.088 0.000 2.447 118 S HA -0.206 4.264 4.470 0.000 0.000 0.233 118 S C 1.746 176.389 174.600 0.072 0.000 1.006 118 S CA 0.692 58.938 58.200 0.076 0.000 0.957 118 S CB -0.417 62.816 63.200 0.055 0.000 0.773 118 S HN 0.691 nan 8.310 nan 0.000 0.507 119 R N 0.693 121.239 120.500 0.077 0.000 2.064 119 R HA 0.032 4.372 4.340 0.000 0.000 0.228 119 R C 1.944 178.293 176.300 0.083 0.000 1.144 119 R CA 1.542 57.685 56.100 0.073 0.000 0.932 119 R CB -0.633 29.712 30.300 0.075 0.000 0.833 119 R HN 0.374 nan 8.270 nan 0.000 0.429 120 L N 1.563 122.855 121.223 0.116 0.000 2.129 120 L HA -0.207 4.133 4.340 0.000 0.000 0.212 120 L C 2.447 179.361 176.870 0.073 0.000 1.087 120 L CA 1.712 56.625 54.840 0.123 0.000 0.757 120 L CB -0.728 41.462 42.059 0.219 0.000 0.896 120 L HN 0.341 nan 8.230 nan 0.000 0.434 121 Q N -0.965 118.881 119.800 0.076 0.000 2.167 121 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 121 Q C 2.126 178.142 176.000 0.027 0.000 0.970 121 Q CA 1.316 57.144 55.803 0.041 0.000 0.855 121 Q CB -0.142 28.633 28.738 0.062 0.000 0.911 121 Q HN 0.622 nan 8.270 nan 0.000 0.438 122 E N 1.478 121.698 120.200 0.033 0.000 2.046 122 E HA -0.136 4.214 4.350 0.000 0.000 0.190 122 E C 1.818 178.424 176.600 0.010 0.000 0.982 122 E CA 0.421 56.833 56.400 0.021 0.000 0.800 122 E CB 0.143 29.857 29.700 0.024 0.000 0.756 122 E HN 0.211 nan 8.360 nan 0.000 0.449 123 R N 0.114 120.623 120.500 0.016 0.000 2.332 123 R HA -0.136 4.204 4.340 0.000 0.000 0.239 123 R C 2.115 178.405 176.300 -0.016 0.000 1.160 123 R CA 0.997 57.099 56.100 0.003 0.000 1.020 123 R CB -0.160 30.152 30.300 0.022 0.000 0.859 123 R HN 0.360 nan 8.270 nan 0.000 0.478 124 I N -0.867 119.697 120.570 -0.011 0.000 2.685 124 I HA -0.094 4.076 4.170 0.000 0.000 0.251 124 I C 2.538 178.646 176.117 -0.015 0.000 1.102 124 I CA 0.310 61.597 61.300 -0.021 0.000 1.442 124 I CB -0.154 37.830 38.000 -0.026 0.000 1.194 124 I HN 0.020 nan 8.210 nan 0.000 0.448 125 R N 1.149 121.646 120.500 -0.006 0.000 2.148 125 R HA -0.121 4.219 4.340 0.000 0.000 0.227 125 R C 2.251 178.544 176.300 -0.011 0.000 1.103 125 R CA 0.963 57.061 56.100 -0.003 0.000 0.983 125 R CB 0.137 30.440 30.300 0.004 0.000 0.874 125 R HN 0.111 nan 8.270 nan 0.000 0.451 126 K N 0.213 120.604 120.400 -0.016 0.000 2.009 126 K HA -0.086 4.234 4.320 0.000 0.000 0.210 126 K C 2.040 178.618 176.600 -0.037 0.000 1.049 126 K CA 1.843 58.114 56.287 -0.027 0.000 0.929 126 K CB -0.435 32.048 32.500 -0.028 0.000 0.714 126 K HN 0.110 nan 8.250 nan 0.000 0.440 127 S N 1.545 117.224 115.700 -0.035 0.000 2.359 127 S HA -0.184 4.286 4.470 0.000 0.000 0.222 127 S C 1.926 176.513 174.600 -0.021 0.000 1.038 127 S CA 1.687 59.866 58.200 -0.035 0.000 1.051 127 S CB -0.380 62.798 63.200 -0.037 0.000 0.944 127 S HN 0.403 nan 8.310 nan 0.000 0.433 128 E N 1.475 121.667 120.200 -0.013 0.000 2.118 128 E HA -0.109 4.241 4.350 0.000 0.000 0.195 128 E C 2.352 178.948 176.600 -0.006 0.000 0.992 128 E CA 0.929 57.327 56.400 -0.004 0.000 0.804 128 E CB -0.339 29.361 29.700 0.000 0.000 0.741 128 E HN 0.523 nan 8.360 nan 0.000 0.458 129 A N 1.582 124.394 122.820 -0.014 0.000 1.851 129 A HA -0.204 4.116 4.320 0.000 0.000 0.216 129 A C 2.175 179.743 177.584 -0.027 0.000 1.195 129 A CA 1.336 53.362 52.037 -0.018 0.000 0.622 129 A CB -0.820 18.166 19.000 -0.023 0.000 0.831 129 A HN 0.242 nan 8.150 nan 0.000 0.444 130 L N 0.595 121.785 121.223 -0.055 0.000 1.963 130 L HA -0.209 4.131 4.340 0.000 0.000 0.220 130 L C 2.722 179.564 176.870 -0.048 0.000 1.076 130 L CA 3.462 58.233 54.840 -0.115 0.000 0.772 130 L CB -1.468 40.493 42.059 -0.164 0.000 0.892 130 L HN 0.602 nan 8.230 nan 0.000 0.435 131 T N -3.014 111.560 114.554 0.033 0.000 2.995 131 T HA 0.029 4.379 4.350 0.000 0.000 0.269 131 T C 1.923 176.673 174.700 0.083 0.000 1.091 131 T CA 0.879 63.065 62.100 0.143 0.000 1.128 131 T CB -0.874 68.063 68.868 0.114 0.000 0.891 131 T HN 0.469 nan 8.240 nan 0.000 0.492 132 A N 1.952 124.795 122.820 0.038 0.000 2.016 132 A HA -0.076 4.244 4.320 0.000 0.000 0.225 132 A C 2.390 179.987 177.584 0.021 0.000 1.230 132 A CA 1.975 54.024 52.037 0.020 0.000 0.678 132 A CB -1.567 17.437 19.000 0.008 0.000 0.826 132 A HN 0.746 nan 8.150 nan 0.000 0.484 133 G N -1.269 107.554 108.800 0.038 0.000 3.434 133 G HA2 0.252 4.213 3.960 0.000 0.000 0.258 133 G HA3 0.252 4.213 3.960 0.000 0.000 0.258 133 G C 0.076 174.989 174.900 0.022 0.000 1.128 133 G CA -0.338 44.779 45.100 0.028 0.000 0.792 133 G HN 0.414 nan 8.290 nan 0.000 0.539 134 N N 0.669 119.383 118.700 0.022 0.000 2.503 134 N HA 0.189 4.929 4.740 0.000 0.000 0.267 134 N C 1.306 176.806 175.510 -0.017 0.000 1.214 134 N CA 0.345 53.390 53.050 -0.008 0.000 0.959 134 N CB 1.397 39.874 38.487 -0.017 0.000 1.142 134 N HN 0.112 nan 8.380 nan 0.000 0.455 135 T N -3.073 111.463 114.554 -0.029 0.000 3.145 135 T HA 0.321 4.671 4.350 0.000 0.000 0.255 135 T C 0.891 175.572 174.700 -0.032 0.000 1.039 135 T CA -0.601 61.482 62.100 -0.028 0.000 0.928 135 T CB -0.201 68.649 68.868 -0.029 0.000 1.029 135 T HN 0.384 nan 8.240 nan 0.000 0.554 136 G N 1.420 110.201 108.800 -0.031 0.000 2.543 136 G HA2 0.572 4.532 3.960 0.000 0.000 0.267 136 G HA3 0.572 4.532 3.960 0.000 0.000 0.267 136 G C -0.375 174.511 174.900 -0.023 0.000 1.406 136 G CA -1.094 43.990 45.100 -0.027 0.000 1.048 136 G HN 0.475 nan 8.290 nan 0.000 0.548 137 L N -0.511 120.702 121.223 -0.017 0.000 2.483 137 L HA 0.340 4.680 4.340 0.000 0.000 0.276 137 L C 0.386 177.243 176.870 -0.022 0.000 1.213 137 L CA 0.427 55.255 54.840 -0.019 0.000 0.843 137 L CB 0.710 42.767 42.059 -0.003 0.000 1.107 137 L HN 0.313 nan 8.230 nan 0.000 0.487 138 T N 6.582 121.107 114.554 -0.048 0.000 2.781 138 T HA 0.383 4.733 4.350 0.000 0.000 0.305 138 T C -0.470 174.200 174.700 -0.051 0.000 1.001 138 T CA -0.236 61.831 62.100 -0.056 0.000 0.950 138 T CB 0.265 69.076 68.868 -0.094 0.000 0.955 138 T HN 0.475 nan 8.240 nan 0.000 0.471 139 L N 4.885 126.103 121.223 -0.009 0.000 2.276 139 L HA 0.543 4.883 4.340 0.000 0.000 0.286 139 L C -0.703 176.182 176.870 0.025 0.000 1.061 139 L CA -0.305 54.546 54.840 0.018 0.000 0.807 139 L CB 0.484 42.568 42.059 0.041 0.000 1.177 139 L HN 0.448 nan 8.230 nan 0.000 0.429 140 N N 5.590 124.316 118.700 0.043 0.000 2.314 140 N HA 0.589 5.329 4.740 0.000 0.000 0.294 140 N C -1.238 174.322 175.510 0.083 0.000 1.029 140 N CA -0.337 52.748 53.050 0.057 0.000 0.845 140 N CB 1.937 40.457 38.487 0.055 0.000 1.321 140 N HN 0.493 nan 8.380 nan 0.000 0.481 141 I N 1.446 122.074 120.570 0.097 0.000 2.355 141 I HA 0.485 4.655 4.170 0.000 0.000 0.288 141 I C -0.040 176.146 176.117 0.114 0.000 0.999 141 I CA -0.958 60.416 61.300 0.124 0.000 1.163 141 I CB 1.421 39.551 38.000 0.217 0.000 1.316 141 I HN 0.558 nan 8.210 nan 0.000 0.454 142 A N 5.686 128.558 122.820 0.086 0.000 2.409 142 A HA 0.778 5.098 4.320 0.000 0.000 0.262 142 A C -0.060 177.497 177.584 -0.045 0.000 1.113 142 A CA -0.171 51.936 52.037 0.116 0.000 0.790 142 A CB 0.351 19.545 19.000 0.324 0.000 1.046 142 A HN 0.816 nan 8.150 nan 0.000 0.496 143 A N 2.932 125.722 122.820 -0.050 0.000 2.427 143 A HA 0.613 4.933 4.320 0.000 0.000 0.298 143 A C 0.240 177.783 177.584 -0.068 0.000 1.036 143 A CA -0.407 51.477 52.037 -0.256 0.000 0.701 143 A CB 0.406 19.156 19.000 -0.416 0.000 1.250 143 A HN 1.621 nan 8.150 nan 0.000 0.412 144 N N -0.427 118.237 118.700 -0.060 0.000 2.716 144 N HA -0.241 4.499 4.740 0.000 0.000 0.250 144 N C -0.701 174.702 175.510 -0.179 0.000 1.033 144 N CA 1.451 54.462 53.050 -0.066 0.000 0.727 144 N CB -1.581 36.950 38.487 0.073 0.000 0.950 144 N HN 0.831 nan 8.380 nan 0.000 0.541 145 Y N -0.484 119.767 120.300 -0.082 0.000 2.334 145 Y HA 0.623 5.173 4.550 -0.000 0.000 0.328 145 Y C 0.828 176.838 175.900 0.183 0.000 1.130 145 Y CA 0.209 58.325 58.100 0.025 0.000 1.163 145 Y CB 1.325 39.953 38.460 0.280 0.000 1.207 145 Y HN 0.133 nan 8.280 nan 0.000 0.471 146 G N 1.790 110.157 108.800 -0.720 0.000 2.667 146 G HA2 0.428 4.388 3.960 0.000 0.000 0.298 146 G HA3 0.428 4.388 3.960 0.000 0.000 0.298 146 G C 0.086 174.641 174.900 -0.574 0.000 1.377 146 G CA -0.446 44.468 45.100 -0.309 0.000 0.964 146 G HN 0.964 nan 8.290 nan 0.000 0.493 147 G N -0.052 108.644 108.800 -0.173 0.000 2.539 147 G HA2 -0.027 3.933 3.960 0.000 0.000 0.215 147 G HA3 -0.027 3.933 3.960 0.000 0.000 0.215 147 G C 1.537 176.446 174.900 0.015 0.000 1.141 147 G CA 0.193 45.278 45.100 -0.026 0.000 0.806 147 G HN 0.542 nan 8.290 nan 0.000 0.533 148 R N -0.791 119.732 120.500 0.039 0.000 2.073 148 R HA -0.045 4.295 4.340 0.000 0.000 0.229 148 R C 2.244 178.559 176.300 0.026 0.000 1.120 148 R CA 1.220 57.348 56.100 0.046 0.000 0.967 148 R CB -0.407 29.931 30.300 0.064 0.000 0.862 148 R HN 0.529 nan 8.270 nan 0.000 0.436 149 W N 2.958 124.191 121.300 -0.111 0.000 2.358 149 W HA -0.201 4.459 4.660 0.000 0.000 0.303 149 W C 1.765 178.217 176.519 -0.112 0.000 1.208 149 W CA 1.612 58.893 57.345 -0.107 0.000 1.274 149 W CB -0.410 28.971 29.460 -0.132 0.000 1.138 149 W HN 0.027 nan 8.180 nan 0.000 0.515 150 D N 0.836 121.035 120.400 -0.336 0.000 2.106 150 D HA -0.275 4.365 4.640 0.000 0.000 0.191 150 D C 2.040 178.047 176.300 -0.488 0.000 0.997 150 D CA 2.761 56.413 54.000 -0.580 0.000 0.834 150 D CB -0.659 40.120 40.800 -0.036 0.000 0.956 150 D HN 0.364 nan 8.370 nan 0.000 0.448 151 I N -0.024 120.391 120.570 -0.259 0.000 2.179 151 I HA -0.251 3.919 4.170 0.000 0.000 0.242 151 I C 2.683 178.639 176.117 -0.269 0.000 1.088 151 I CA 0.522 61.687 61.300 -0.224 0.000 1.357 151 I CB -0.341 37.625 38.000 -0.057 0.000 1.051 151 I HN -0.040 nan 8.210 nan 0.000 0.409 152 V N 1.610 121.369 119.914 -0.259 0.000 2.231 152 V HA -0.345 3.775 4.120 0.000 0.000 0.248 152 V C 2.576 178.495 176.094 -0.292 0.000 1.054 152 V CA 2.585 64.749 62.300 -0.226 0.000 1.015 152 V CB -0.988 30.739 31.823 -0.159 0.000 0.638 152 V HN 0.620 nan 8.190 nan 0.000 0.444 153 Q N 1.322 120.830 119.800 -0.487 0.000 2.364 153 Q HA -0.038 4.302 4.340 0.000 0.000 0.209 153 Q C 1.904 177.729 176.000 -0.293 0.000 0.977 153 Q CA 2.117 57.670 55.803 -0.415 0.000 0.885 153 Q CB -1.001 27.349 28.738 -0.647 0.000 0.941 153 Q HN 0.501 nan 8.270 nan 0.000 0.464 154 G N 0.165 108.779 108.800 -0.310 0.000 2.430 154 G HA2 -0.080 3.880 3.960 0.000 0.000 0.216 154 G HA3 -0.080 3.880 3.960 0.000 0.000 0.216 154 G C 1.364 176.128 174.900 -0.226 0.000 1.146 154 G CA 0.567 45.535 45.100 -0.219 0.000 0.793 154 G HN 0.264 nan 8.290 nan 0.000 0.537 155 V N 0.580 120.357 119.914 -0.228 0.000 2.453 155 V HA -0.094 4.026 4.120 0.000 0.000 0.247 155 V C 2.854 178.854 176.094 -0.158 0.000 1.048 155 V CA 1.543 63.728 62.300 -0.191 0.000 1.049 155 V CB -0.406 31.328 31.823 -0.149 0.000 0.672 155 V HN 0.280 nan 8.190 nan 0.000 0.457 156 R N -0.310 120.106 120.500 -0.141 0.000 2.120 156 R HA -0.180 4.160 4.340 0.000 0.000 0.234 156 R C 2.389 178.633 176.300 -0.094 0.000 1.123 156 R CA 1.441 57.482 56.100 -0.099 0.000 0.975 156 R CB -0.257 29.995 30.300 -0.079 0.000 0.866 156 R HN 0.601 nan 8.270 nan 0.000 0.446 157 Q N 0.243 119.979 119.800 -0.107 0.000 2.167 157 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 157 Q C 2.033 177.938 176.000 -0.157 0.000 0.970 157 Q CA 1.062 56.817 55.803 -0.080 0.000 0.855 157 Q CB 0.062 28.822 28.738 0.037 0.000 0.911 157 Q HN 0.364 nan 8.270 nan 0.000 0.438 158 L N -0.423 120.652 121.223 -0.247 0.000 2.179 158 L HA -0.017 4.323 4.340 0.000 0.000 0.208 158 L C 2.402 179.187 176.870 -0.141 0.000 1.096 158 L CA 0.550 55.240 54.840 -0.249 0.000 0.779 158 L CB -0.484 41.402 42.059 -0.289 0.000 0.922 158 L HN 0.164 nan 8.230 nan 0.000 0.443 159 A N -0.149 122.603 122.820 -0.114 0.000 1.933 159 A HA -0.165 4.155 4.320 0.000 0.000 0.218 159 A C 2.253 179.803 177.584 -0.057 0.000 1.175 159 A CA 1.276 53.268 52.037 -0.075 0.000 0.628 159 A CB -0.237 18.725 19.000 -0.063 0.000 0.814 159 A HN 0.306 nan 8.150 nan 0.000 0.444 160 E N 0.262 120.428 120.200 -0.056 0.000 2.047 160 E HA -0.150 4.200 4.350 0.000 0.000 0.191 160 E C 1.946 178.523 176.600 -0.037 0.000 0.987 160 E CA 1.159 57.537 56.400 -0.037 0.000 0.799 160 E CB -0.318 29.366 29.700 -0.027 0.000 0.752 160 E HN 0.613 nan 8.360 nan 0.000 0.449 161 K N 0.503 120.873 120.400 -0.051 0.000 2.152 161 K HA -0.097 4.223 4.320 0.000 0.000 0.206 161 K C 2.153 178.728 176.600 -0.042 0.000 1.048 161 K CA 0.882 57.142 56.287 -0.046 0.000 0.933 161 K CB -0.003 32.459 32.500 -0.063 0.000 0.721 161 K HN -0.032 nan 8.250 nan 0.000 0.447 162 V N 0.999 120.883 119.914 -0.050 0.000 2.488 162 V HA -0.200 3.920 4.120 0.000 0.000 0.246 162 V C 2.349 178.426 176.094 -0.029 0.000 1.046 162 V CA 1.475 63.751 62.300 -0.040 0.000 1.053 162 V CB -0.248 31.548 31.823 -0.045 0.000 0.679 162 V HN 0.365 nan 8.190 nan 0.000 0.458 163 Q N -0.658 119.125 119.800 -0.028 0.000 2.172 163 Q HA -0.197 4.144 4.340 0.000 0.000 0.200 163 Q C 2.299 178.289 176.000 -0.015 0.000 0.964 163 Q CA 1.129 56.920 55.803 -0.020 0.000 0.855 163 Q CB 0.069 28.796 28.738 -0.018 0.000 0.918 163 Q HN 0.579 nan 8.270 nan 0.000 0.444 164 Q N -0.667 119.124 119.800 -0.016 0.000 2.079 164 Q HA -0.041 4.299 4.340 0.000 0.000 0.200 164 Q C 1.263 177.257 176.000 -0.011 0.000 0.974 164 Q CA 1.536 57.332 55.803 -0.012 0.000 0.840 164 Q CB 0.071 28.802 28.738 -0.012 0.000 0.898 164 Q HN 0.581 nan 8.270 nan 0.000 0.430 165 G N 0.655 109.446 108.800 -0.014 0.000 2.145 165 G HA2 -0.148 3.812 3.960 0.000 0.000 0.145 165 G HA3 -0.148 3.812 3.960 0.000 0.000 0.145 165 G C 0.362 175.254 174.900 -0.012 0.000 1.017 165 G CA 0.206 45.299 45.100 -0.012 0.000 0.682 165 G HN 0.347 nan 8.290 nan 0.000 0.504 166 N N -0.658 118.033 118.700 -0.015 0.000 2.322 166 N HA 0.216 4.956 4.740 0.000 0.000 0.181 166 N C 0.313 175.813 175.510 -0.017 0.000 1.088 166 N CA 0.220 53.263 53.050 -0.013 0.000 0.885 166 N CB 1.137 39.617 38.487 -0.012 0.000 1.013 166 N HN 0.475 nan 8.380 nan 0.000 0.472 167 L N 1.957 123.167 121.223 -0.023 0.000 2.385 167 L HA 0.331 4.671 4.340 0.000 0.000 0.273 167 L C -1.136 175.718 176.870 -0.027 0.000 0.990 167 L CA -0.525 54.298 54.840 -0.028 0.000 0.821 167 L CB 2.007 44.040 42.059 -0.043 0.000 1.279 167 L HN -0.157 nan 8.230 nan 0.000 0.412 168 Q N 5.733 125.520 119.800 -0.022 0.000 2.274 168 Q HA 0.309 4.649 4.340 0.000 0.000 0.256 168 Q C -1.885 174.102 176.000 -0.022 0.000 0.927 168 Q CA -2.037 53.755 55.803 -0.019 0.000 0.939 168 Q CB 1.368 30.098 28.738 -0.013 0.000 1.201 168 Q HN 0.437 nan 8.270 nan 0.000 0.426 169 P HA -0.284 nan 4.420 nan 0.000 0.221 169 P C 0.758 178.047 177.300 -0.018 0.000 1.160 169 P CA 1.920 65.006 63.100 -0.024 0.000 0.933 169 P CB 0.097 31.785 31.700 -0.019 0.000 0.793 170 D N -0.914 119.479 120.400 -0.011 0.000 2.411 170 D HA -0.205 4.435 4.640 0.000 0.000 0.226 170 D C 1.369 177.666 176.300 -0.005 0.000 0.988 170 D CA 0.838 54.834 54.000 -0.006 0.000 0.938 170 D CB -0.446 40.352 40.800 -0.003 0.000 0.883 170 D HN 0.388 nan 8.370 nan 0.000 0.525 171 Q N -0.216 119.577 119.800 -0.010 0.000 2.302 171 Q HA 0.090 4.430 4.340 0.000 0.000 0.202 171 Q C 0.442 176.436 176.000 -0.010 0.000 0.936 171 Q CA -0.020 55.777 55.803 -0.009 0.000 0.886 171 Q CB 0.454 29.184 28.738 -0.014 0.000 0.986 171 Q HN 0.294 nan 8.270 nan 0.000 0.487 172 I N 3.215 123.773 120.570 -0.020 0.000 2.587 172 I HA -0.081 4.089 4.170 0.000 0.000 0.284 172 I C -0.036 176.084 176.117 0.005 0.000 1.134 172 I CA 0.282 61.567 61.300 -0.025 0.000 1.410 172 I CB 0.182 38.153 38.000 -0.048 0.000 1.392 172 I HN 0.106 nan 8.210 nan 0.000 0.545 173 D N 3.482 123.894 120.400 0.021 0.000 2.566 173 D HA 0.282 4.922 4.640 0.000 0.000 0.254 173 D C 0.523 176.888 176.300 0.109 0.000 1.090 173 D CA -0.784 53.251 54.000 0.058 0.000 1.034 173 D CB 0.519 41.350 40.800 0.053 0.000 1.434 173 D HN 0.421 nan 8.370 nan 0.000 0.509 174 E N -0.229 120.071 120.200 0.167 0.000 2.065 174 E HA -0.264 4.086 4.350 0.000 0.000 0.201 174 E C 1.331 178.108 176.600 0.294 0.000 1.016 174 E CA 1.924 58.511 56.400 0.311 0.000 0.818 174 E CB -0.072 29.771 29.700 0.237 0.000 0.749 174 E HN 0.507 nan 8.360 nan 0.000 0.453 175 E N 0.393 120.705 120.200 0.185 0.000 2.130 175 E HA -0.230 4.120 4.350 0.000 0.000 0.196 175 E C 1.877 178.545 176.600 0.113 0.000 0.998 175 E CA 1.292 57.781 56.400 0.149 0.000 0.806 175 E CB -0.199 29.559 29.700 0.097 0.000 0.738 175 E HN 0.309 nan 8.360 nan 0.000 0.459 176 M N -0.198 119.450 119.600 0.080 0.000 2.098 176 M HA -0.075 4.405 4.480 0.000 0.000 0.262 176 M C 1.926 178.246 176.300 0.033 0.000 1.072 176 M CA 1.112 56.440 55.300 0.045 0.000 1.133 176 M CB -0.018 32.581 32.600 -0.001 0.000 1.344 176 M HN 0.263 nan 8.290 nan 0.000 0.414 177 L N 1.335 122.528 121.223 -0.050 0.000 2.191 177 L HA -0.187 4.153 4.340 0.000 0.000 0.212 177 L C 1.814 178.476 176.870 -0.346 0.000 1.103 177 L CA 1.906 56.604 54.840 -0.238 0.000 0.769 177 L CB -1.329 40.505 42.059 -0.375 0.000 0.908 177 L HN 0.452 nan 8.230 nan 0.000 0.438 178 N N -1.033 117.593 118.700 -0.124 0.000 2.364 178 N HA -0.185 4.555 4.740 0.000 0.000 0.183 178 N C 1.617 177.096 175.510 -0.051 0.000 1.022 178 N CA 0.925 53.948 53.050 -0.044 0.000 0.883 178 N CB 0.014 38.721 38.487 0.366 0.000 0.965 178 N HN 0.435 nan 8.380 nan 0.000 0.438 179 Q N -1.081 118.684 119.800 -0.059 0.000 2.435 179 Q HA -0.034 4.306 4.340 0.000 0.000 0.207 179 Q C 0.516 176.133 176.000 -0.640 0.000 0.956 179 Q CA 0.802 56.446 55.803 -0.264 0.000 0.917 179 Q CB 0.053 28.666 28.738 -0.208 0.000 0.997 179 Q HN 0.673 nan 8.270 nan 0.000 0.497 180 H N -1.011 117.845 119.070 -0.356 0.000 2.652 180 H HA 0.122 4.678 4.556 -0.000 0.000 0.274 180 H C 0.504 175.677 175.328 -0.259 0.000 1.021 180 H CA -0.225 55.628 56.048 -0.324 0.000 1.187 180 H CB 0.666 30.258 29.762 -0.283 0.000 1.505 180 H HN -0.008 nan 8.280 nan 0.000 0.530 181 V N -2.426 117.382 119.914 -0.177 0.000 2.973 181 V HA 0.287 4.407 4.120 0.000 0.000 0.314 181 V C 0.686 176.814 176.094 0.056 0.000 1.066 181 V CA -1.442 60.767 62.300 -0.151 0.000 1.021 181 V CB 1.261 32.888 31.823 -0.326 0.000 1.076 181 V HN 0.092 nan 8.190 nan 0.000 0.462 182 C N 4.194 123.534 119.300 0.067 0.000 2.563 182 C HA 0.240 4.700 4.460 0.000 0.000 0.411 182 C C 1.475 176.510 174.990 0.076 0.000 1.386 182 C CA 0.563 59.649 59.018 0.113 0.000 1.703 182 C CB -1.104 26.745 27.740 0.182 0.000 2.596 182 C HN 1.072 nan 8.230 nan 0.000 0.605 183 M N 1.667 121.271 119.600 0.007 0.000 2.872 183 M HA -0.195 4.285 4.480 0.000 0.000 0.200 183 M C 1.293 177.568 176.300 -0.042 0.000 0.582 183 M CA 1.156 56.441 55.300 -0.025 0.000 0.706 183 M CB -1.924 30.731 32.600 0.091 0.000 2.560 183 M HN 1.033 nan 8.290 nan 0.000 0.476 184 H N 1.037 120.123 119.070 0.027 0.000 2.423 184 H HA -0.071 4.485 4.556 -0.000 0.000 0.297 184 H C 1.687 177.030 175.328 0.025 0.000 1.075 184 H CA 1.655 57.717 56.048 0.022 0.000 1.342 184 H CB -0.359 29.383 29.762 -0.033 0.000 1.395 184 H HN 0.776 nan 8.280 nan 0.000 0.530 185 E N 1.953 121.872 120.200 -0.469 0.000 2.347 185 E HA -0.008 4.342 4.350 0.000 0.000 0.196 185 E C 0.788 177.342 176.600 -0.078 0.000 1.008 185 E CA 0.042 56.326 56.400 -0.194 0.000 0.852 185 E CB -0.133 29.407 29.700 -0.267 0.000 0.783 185 E HN 0.468 nan 8.360 nan 0.000 0.505 186 L N 1.009 122.193 121.223 -0.065 0.000 2.416 186 L HA 0.467 4.807 4.340 0.000 0.000 0.262 186 L C 0.579 177.493 176.870 0.073 0.000 1.093 186 L CA -0.826 54.011 54.840 -0.006 0.000 0.801 186 L CB 0.985 43.029 42.059 -0.026 0.000 1.191 186 L HN -0.039 nan 8.230 nan 0.000 0.459 187 A N 2.052 124.916 122.820 0.073 0.000 2.561 187 A HA 0.283 4.603 4.320 0.000 0.000 0.234 187 A C -2.198 175.508 177.584 0.204 0.000 1.055 187 A CA -0.693 51.412 52.037 0.113 0.000 0.756 187 A CB -0.827 18.227 19.000 0.090 0.000 0.986 187 A HN 0.427 nan 8.150 nan 0.000 0.505 188 P HA 0.197 nan 4.420 nan 0.000 0.272 188 P C -0.351 176.993 177.300 0.074 0.000 1.223 188 P CA -0.261 62.914 63.100 0.125 0.000 0.784 188 P CB 0.460 32.230 31.700 0.116 0.000 0.923 189 V N 3.112 122.963 119.914 -0.105 0.000 2.493 189 V HA -0.043 4.077 4.120 0.000 0.000 0.292 189 V C 1.360 177.418 176.094 -0.059 0.000 1.016 189 V CA 1.017 63.163 62.300 -0.257 0.000 1.097 189 V CB -0.388 31.208 31.823 -0.378 0.000 0.947 189 V HN 0.586 nan 8.190 nan 0.000 0.479 190 D N 3.135 123.513 120.400 -0.037 0.000 2.338 190 D HA 0.169 4.809 4.640 0.000 0.000 0.208 190 D C 0.124 176.409 176.300 -0.025 0.000 0.997 190 D CA 0.503 54.512 54.000 0.016 0.000 0.880 190 D CB 1.153 41.885 40.800 -0.113 0.000 0.980 190 D HN 0.376 nan 8.370 nan 0.000 0.509 191 L N 0.858 122.004 121.223 -0.130 0.000 2.505 191 L HA 0.335 4.675 4.340 0.000 0.000 0.266 191 L C -1.695 175.124 176.870 -0.086 0.000 0.954 191 L CA -0.652 54.127 54.840 -0.102 0.000 0.852 191 L CB 2.326 44.234 42.059 -0.251 0.000 1.282 191 L HN -0.362 nan 8.230 nan 0.000 0.403 192 V N 6.322 126.190 119.914 -0.076 0.000 2.384 192 V HA 0.539 4.659 4.120 0.000 0.000 0.287 192 V C -0.013 175.996 176.094 -0.141 0.000 1.020 192 V CA -0.317 61.922 62.300 -0.101 0.000 0.850 192 V CB 1.502 33.260 31.823 -0.109 0.000 0.987 192 V HN 0.623 nan 8.190 nan 0.000 0.436 193 I N 5.189 125.673 120.570 -0.143 0.000 2.362 193 I HA 0.564 4.734 4.170 0.000 0.000 0.289 193 I C 0.004 176.007 176.117 -0.190 0.000 0.994 193 I CA -0.554 60.664 61.300 -0.137 0.000 1.158 193 I CB 1.697 39.574 38.000 -0.205 0.000 1.315 193 I HN 0.533 nan 8.210 nan 0.000 0.451 194 R N 4.735 125.143 120.500 -0.153 0.000 2.393 194 R HA 0.476 4.816 4.340 0.000 0.000 0.315 194 R C -0.264 176.047 176.300 0.018 0.000 0.952 194 R CA -0.359 55.704 56.100 -0.063 0.000 0.842 194 R CB 1.435 31.801 30.300 0.110 0.000 1.163 194 R HN 0.796 nan 8.270 nan 0.000 0.450 195 T N 0.368 114.913 114.554 -0.015 0.000 2.881 195 T HA 0.549 4.899 4.350 0.000 0.000 0.278 195 T C 0.995 175.774 174.700 0.132 0.000 0.982 195 T CA 0.200 62.358 62.100 0.096 0.000 0.989 195 T CB 1.680 70.653 68.868 0.176 0.000 1.058 195 T HN 0.783 nan 8.240 nan 0.000 0.529 196 G N -0.708 108.197 108.800 0.176 0.000 2.175 196 G HA2 0.181 4.141 3.960 0.000 0.000 0.244 196 G HA3 0.181 4.141 3.960 0.000 0.000 0.244 196 G C 1.173 176.160 174.900 0.146 0.000 0.982 196 G CA 0.541 45.743 45.100 0.170 0.000 0.641 196 G HN 2.339 nan 8.290 nan 0.000 0.527 197 G N -0.695 108.200 108.800 0.158 0.000 2.268 197 G HA2 -0.273 3.687 3.960 0.000 0.000 0.240 197 G HA3 -0.273 3.687 3.960 0.000 0.000 0.240 197 G C 0.217 175.218 174.900 0.168 0.000 1.010 197 G CA 1.152 46.349 45.100 0.160 0.000 0.618 197 G HN 1.084 nan 8.290 nan 0.000 0.516 198 E N 0.465 120.732 120.200 0.111 0.000 2.366 198 E HA 0.390 4.740 4.350 0.000 0.000 0.266 198 E C -0.213 176.438 176.600 0.085 0.000 1.051 198 E CA -0.448 55.973 56.400 0.034 0.000 0.884 198 E CB 0.178 29.844 29.700 -0.057 0.000 1.006 198 E HN 0.614 nan 8.360 nan 0.000 0.417 199 H N 3.934 122.740 119.070 -0.441 0.000 2.412 199 H HA 0.303 4.859 4.556 0.000 0.000 0.239 199 H C -0.476 174.506 175.328 -0.576 0.000 1.388 199 H CA -0.365 55.092 56.048 -0.985 0.000 1.148 199 H CB 0.379 29.578 29.762 -0.938 0.000 1.637 199 H HN 0.111 nan 8.280 nan 0.000 0.542 200 R N 0.561 120.974 120.500 -0.145 0.000 2.771 200 R HA 0.280 4.620 4.340 0.000 0.000 0.274 200 R C 0.232 176.574 176.300 0.071 0.000 0.987 200 R CA -0.928 55.157 56.100 -0.025 0.000 0.908 200 R CB 1.991 32.256 30.300 -0.057 0.000 1.213 200 R HN 0.136 nan 8.270 nan 0.000 0.468 201 I N 0.512 121.136 120.570 0.089 0.000 2.716 201 I HA -0.064 4.106 4.170 0.000 0.000 0.259 201 I C 0.455 176.607 176.117 0.058 0.000 1.172 201 I CA 0.815 62.172 61.300 0.093 0.000 1.478 201 I CB -0.744 37.307 38.000 0.085 0.000 1.104 201 I HN 0.674 nan 8.210 nan 0.000 0.439 202 S N 2.211 117.942 115.700 0.050 0.000 3.614 202 S HA -0.266 4.204 4.470 0.000 0.000 0.360 202 S C 0.699 175.408 174.600 0.181 0.000 1.023 202 S CA 0.985 59.251 58.200 0.110 0.000 1.114 202 S CB -1.780 61.451 63.200 0.053 0.000 0.907 202 S HN 0.708 nan 8.310 nan 0.000 0.470 203 N N -1.244 117.538 118.700 0.136 0.000 2.735 203 N HA -0.195 4.545 4.740 0.000 0.000 0.248 203 N C -0.187 175.434 175.510 0.184 0.000 1.083 203 N CA 1.349 54.485 53.050 0.143 0.000 0.703 203 N CB -1.343 37.233 38.487 0.149 0.000 1.005 203 N HN 0.584 nan 8.380 nan 0.000 0.550 204 F N 0.516 120.411 119.950 -0.091 0.000 2.415 204 F HA 0.535 5.063 4.527 0.000 0.000 0.220 204 F C 0.630 176.488 175.800 0.096 0.000 0.876 204 F CA -0.734 57.127 58.000 -0.232 0.000 1.067 204 F CB -0.337 38.261 39.000 -0.671 0.000 2.152 204 F HN -0.011 nan 8.300 nan 0.000 0.651 205 L N 2.643 123.407 121.223 -0.766 0.000 2.578 205 L HA -0.067 4.273 4.340 0.000 0.000 0.279 205 L C 0.534 177.320 176.870 -0.141 0.000 1.227 205 L CA 0.251 54.828 54.840 -0.439 0.000 0.900 205 L CB -0.144 41.494 42.059 -0.702 0.000 1.144 205 L HN 0.611 nan 8.230 nan 0.000 0.496 206 L N 2.731 123.953 121.223 -0.003 0.000 2.777 206 L HA 0.025 4.365 4.340 0.000 0.000 0.172 206 L C 1.894 178.778 176.870 0.023 0.000 1.179 206 L CA 0.165 55.013 54.840 0.015 0.000 0.859 206 L CB -0.493 41.604 42.059 0.063 0.000 1.269 206 L HN 0.770 nan 8.230 nan 0.000 0.511 207 W N 2.208 123.470 121.300 -0.062 0.000 2.317 207 W HA -0.269 4.391 4.660 -0.000 0.000 0.318 207 W C 2.031 178.507 176.519 -0.071 0.000 1.227 207 W CA 2.113 59.424 57.345 -0.057 0.000 1.269 207 W CB -0.130 29.312 29.460 -0.031 0.000 1.155 207 W HN 0.294 nan 8.180 nan 0.000 0.484 208 Q N 0.403 120.323 119.800 0.201 0.000 2.364 208 Q HA -0.117 4.223 4.340 0.000 0.000 0.209 208 Q C 1.741 177.694 176.000 -0.079 0.000 0.977 208 Q CA 1.690 57.538 55.803 0.074 0.000 0.885 208 Q CB -0.695 28.047 28.738 0.006 0.000 0.941 208 Q HN 0.620 nan 8.270 nan 0.000 0.464 209 I N -4.167 116.322 120.570 -0.135 0.000 3.889 209 I HA 0.459 4.629 4.170 0.000 0.000 0.332 209 I C 1.160 177.153 176.117 -0.207 0.000 1.493 209 I CA -0.126 61.085 61.300 -0.149 0.000 1.158 209 I CB 0.058 37.974 38.000 -0.141 0.000 1.117 209 I HN -0.046 nan 8.210 nan 0.000 0.411 210 A N 1.054 123.673 122.820 -0.334 0.000 2.024 210 A HA -0.155 4.165 4.320 0.000 0.000 0.220 210 A C 1.481 178.566 177.584 -0.833 0.000 1.164 210 A CA 1.667 53.325 52.037 -0.631 0.000 0.643 210 A CB -0.643 17.843 19.000 -0.857 0.000 0.806 210 A HN 0.698 nan 8.150 nan 0.000 0.451 211 Y N -1.765 118.492 120.300 -0.072 0.000 2.527 211 Y HA 0.541 5.091 4.550 0.000 0.000 0.247 211 Y C 1.280 177.185 175.900 0.008 0.000 1.138 211 Y CA -0.739 57.343 58.100 -0.029 0.000 1.228 211 Y CB -0.304 38.143 38.460 -0.021 0.000 1.252 211 Y HN 0.274 nan 8.280 nan 0.000 0.531 212 A N 0.921 123.783 122.820 0.070 0.000 2.466 212 A HA 0.182 4.502 4.320 0.000 0.000 0.238 212 A C 0.165 177.799 177.584 0.083 0.000 1.074 212 A CA -0.191 51.888 52.037 0.070 0.000 0.774 212 A CB 0.087 19.076 19.000 -0.018 0.000 1.015 212 A HN 0.309 nan 8.150 nan 0.000 0.498 213 E N 0.763 121.055 120.200 0.153 0.000 2.313 213 E HA 0.464 4.814 4.350 0.000 0.000 0.276 213 E C -1.066 175.563 176.600 0.049 0.000 1.031 213 E CA 0.032 56.529 56.400 0.163 0.000 0.857 213 E CB 0.410 30.336 29.700 0.377 0.000 1.040 213 E HN 0.461 nan 8.360 nan 0.000 0.408 214 L N 5.308 126.517 121.223 -0.024 0.000 2.305 214 L HA 0.401 4.741 4.340 0.000 0.000 0.284 214 L C -1.010 175.681 176.870 -0.299 0.000 1.013 214 L CA -1.058 53.636 54.840 -0.244 0.000 0.819 214 L CB 0.847 42.743 42.059 -0.272 0.000 1.227 214 L HN 0.633 nan 8.230 nan 0.000 0.417 215 Y N 3.949 123.927 120.300 -0.537 0.000 2.326 215 Y HA 0.541 5.091 4.550 -0.000 0.000 0.331 215 Y C -1.193 174.408 175.900 -0.500 0.000 0.962 215 Y CA -0.679 57.200 58.100 -0.367 0.000 1.167 215 Y CB 1.120 39.500 38.460 -0.134 0.000 1.148 215 Y HN 0.298 nan 8.280 nan 0.000 0.463 216 F N 3.460 123.122 119.950 -0.480 0.000 2.469 216 F HA 0.611 5.138 4.527 -0.000 0.000 0.332 216 F C 0.284 175.830 175.800 -0.422 0.000 1.103 216 F CA -0.672 57.075 58.000 -0.422 0.000 0.979 216 F CB 2.200 40.771 39.000 -0.714 0.000 1.137 216 F HN 0.352 nan 8.300 nan 0.000 0.463 217 T N 0.945 115.513 114.554 0.024 0.000 2.909 217 T HA 0.275 4.625 4.350 0.000 0.000 0.299 217 T C 0.320 175.112 174.700 0.154 0.000 1.073 217 T CA -0.653 61.491 62.100 0.074 0.000 0.999 217 T CB 1.239 70.232 68.868 0.209 0.000 1.098 217 T HN 0.513 nan 8.240 nan 0.000 0.477 218 D N 1.533 122.021 120.400 0.147 0.000 2.224 218 D HA 0.022 4.662 4.640 0.000 0.000 0.205 218 D C 1.025 177.428 176.300 0.170 0.000 0.965 218 D CA 0.711 54.801 54.000 0.151 0.000 0.852 218 D CB -0.248 40.624 40.800 0.120 0.000 0.947 218 D HN 0.413 nan 8.370 nan 0.000 0.494 219 V N 2.235 122.264 119.914 0.192 0.000 2.752 219 V HA -0.139 3.981 4.120 0.000 0.000 0.306 219 V C 0.877 177.118 176.094 0.244 0.000 1.099 219 V CA 0.224 62.653 62.300 0.216 0.000 1.240 219 V CB 0.012 31.986 31.823 0.252 0.000 0.887 219 V HN 0.049 nan 8.190 nan 0.000 0.499 220 L N 4.907 126.274 121.223 0.239 0.000 2.371 220 L HA 0.156 4.496 4.340 0.000 0.000 0.272 220 L C 1.408 178.389 176.870 0.185 0.000 1.124 220 L CA -0.300 54.693 54.840 0.256 0.000 0.816 220 L CB 0.526 42.790 42.059 0.341 0.000 1.129 220 L HN 0.845 nan 8.230 nan 0.000 0.448 221 W N 4.193 125.514 121.300 0.035 0.000 2.277 221 W HA -0.198 4.462 4.660 -0.000 0.000 0.327 221 W C -0.828 175.624 176.519 -0.113 0.000 1.284 221 W CA 2.060 59.387 57.345 -0.030 0.000 1.277 221 W CB -1.065 28.352 29.460 -0.072 0.000 1.141 221 W HN 0.508 nan 8.180 nan 0.000 0.482 222 P HA -0.157 nan 4.420 nan 0.000 0.217 222 P C 0.709 177.590 177.300 -0.699 0.000 1.148 222 P CA 2.153 64.686 63.100 -0.945 0.000 0.828 222 P CB -0.370 30.237 31.700 -1.821 0.000 0.783 223 D N -2.177 117.980 120.400 -0.404 0.000 2.340 223 D HA 0.025 4.665 4.640 0.000 0.000 0.220 223 D C 0.099 176.283 176.300 -0.192 0.000 1.039 223 D CA 0.006 53.924 54.000 -0.138 0.000 0.866 223 D CB -0.422 40.435 40.800 0.095 0.000 0.913 223 D HN 0.178 nan 8.370 nan 0.000 0.523 224 F N 3.176 122.832 119.950 -0.490 0.000 2.438 224 F HA 0.155 4.682 4.527 -0.000 0.000 0.360 224 F C 0.303 175.827 175.800 -0.460 0.000 1.118 224 F CA -0.726 56.987 58.000 -0.478 0.000 1.164 224 F CB 0.325 38.898 39.000 -0.713 0.000 1.131 224 F HN -0.169 nan 8.300 nan 0.000 0.527 225 D N 2.348 122.280 120.400 -0.779 0.000 2.687 225 D HA 0.221 4.861 4.640 0.000 0.000 0.264 225 D C 0.708 176.681 176.300 -0.545 0.000 1.091 225 D CA -0.596 53.100 54.000 -0.506 0.000 1.123 225 D CB 0.508 41.134 40.800 -0.290 0.000 1.407 225 D HN 0.374 nan 8.370 nan 0.000 0.591 226 E N -0.785 119.226 120.200 -0.316 0.000 2.108 226 E HA -0.292 4.059 4.350 0.000 0.000 0.203 226 E C 1.691 178.039 176.600 -0.421 0.000 1.022 226 E CA 2.185 58.365 56.400 -0.366 0.000 0.823 226 E CB -0.135 29.556 29.700 -0.016 0.000 0.744 226 E HN 0.404 nan 8.360 nan 0.000 0.456 227 Q N 0.216 119.853 119.800 -0.270 0.000 2.224 227 Q HA -0.111 4.229 4.340 0.000 0.000 0.203 227 Q C 1.436 177.277 176.000 -0.265 0.000 0.970 227 Q CA 1.167 56.851 55.803 -0.199 0.000 0.865 227 Q CB 0.150 28.814 28.738 -0.124 0.000 0.922 227 Q HN 0.293 nan 8.270 nan 0.000 0.445 228 D N -0.865 119.258 120.400 -0.463 0.000 2.137 228 D HA -0.078 4.562 4.640 0.000 0.000 0.202 228 D C 1.297 177.305 176.300 -0.487 0.000 0.970 228 D CA 0.603 54.257 54.000 -0.578 0.000 0.837 228 D CB -0.078 40.044 40.800 -1.129 0.000 0.981 228 D HN 0.167 nan 8.370 nan 0.000 0.475 229 F N 2.278 121.747 119.950 -0.802 0.000 2.293 229 F HA -0.061 4.466 4.527 -0.000 0.000 0.300 229 F C 2.109 177.612 175.800 -0.495 0.000 1.086 229 F CA 0.948 58.651 58.000 -0.495 0.000 1.375 229 F CB -0.082 38.443 39.000 -0.793 0.000 1.045 229 F HN -0.061 nan 8.300 nan 0.000 0.516 230 E N -0.731 119.287 120.200 -0.303 0.000 2.072 230 E HA -0.094 4.256 4.350 0.000 0.000 0.190 230 E C 2.532 179.116 176.600 -0.028 0.000 0.982 230 E CA 0.827 57.179 56.400 -0.081 0.000 0.803 230 E CB -0.708 28.992 29.700 -0.000 0.000 0.755 230 E HN 0.451 nan 8.360 nan 0.000 0.453 231 G N 1.501 110.266 108.800 -0.058 0.000 2.513 231 G HA2 -0.339 3.621 3.960 0.000 0.000 0.219 231 G HA3 -0.339 3.621 3.960 0.000 0.000 0.219 231 G C 1.681 176.522 174.900 -0.098 0.000 1.160 231 G CA 1.161 46.252 45.100 -0.015 0.000 0.767 231 G HN 0.358 nan 8.290 nan 0.000 0.571 232 A N 0.197 122.858 122.820 -0.264 0.000 1.929 232 A HA 0.217 4.537 4.320 0.000 0.000 0.216 232 A C 2.420 179.866 177.584 -0.230 0.000 1.176 232 A CA 1.068 52.699 52.037 -0.677 0.000 0.628 232 A CB -0.298 18.220 19.000 -0.802 0.000 0.816 232 A HN 0.356 nan 8.150 nan 0.000 0.444 233 L N -0.469 120.736 121.223 -0.031 0.000 2.217 233 L HA -0.141 4.199 4.340 0.000 0.000 0.211 233 L C 2.073 179.036 176.870 0.154 0.000 1.107 233 L CA 0.932 55.806 54.840 0.056 0.000 0.783 233 L CB -0.479 41.564 42.059 -0.027 0.000 0.919 233 L HN 0.348 nan 8.230 nan 0.000 0.442 234 N N 0.216 118.973 118.700 0.095 0.000 2.250 234 N HA -0.069 4.671 4.740 0.000 0.000 0.181 234 N C 1.891 177.466 175.510 0.108 0.000 1.017 234 N CA 1.301 54.417 53.050 0.110 0.000 0.866 234 N CB -0.215 38.320 38.487 0.080 0.000 0.985 234 N HN 0.226 nan 8.380 nan 0.000 0.429 235 A N 0.231 123.102 122.820 0.086 0.000 1.902 235 A HA -0.111 4.209 4.320 0.000 0.000 0.217 235 A C 2.099 179.767 177.584 0.140 0.000 1.181 235 A CA 0.993 53.104 52.037 0.124 0.000 0.623 235 A CB -0.928 18.184 19.000 0.187 0.000 0.818 235 A HN 0.347 nan 8.150 nan 0.000 0.443 236 F N 0.998 120.951 119.950 0.005 0.000 2.060 236 F HA -0.003 4.524 4.527 0.000 0.000 0.295 236 F C 2.520 178.353 175.800 0.055 0.000 1.120 236 F CA 1.419 59.439 58.000 0.033 0.000 1.205 236 F CB -0.595 38.416 39.000 0.018 0.000 0.986 236 F HN 0.245 nan 8.300 nan 0.000 0.470 237 A N 0.658 123.597 122.820 0.198 0.000 1.892 237 A HA -0.309 4.011 4.320 0.000 0.000 0.218 237 A C 1.952 179.497 177.584 -0.066 0.000 1.188 237 A CA 2.445 54.526 52.037 0.074 0.000 0.631 237 A CB -1.436 17.701 19.000 0.229 0.000 0.822 237 A HN 0.679 nan 8.150 nan 0.000 0.447 238 N N -1.072 117.620 118.700 -0.013 0.000 2.270 238 N HA -0.070 4.670 4.740 0.000 0.000 0.181 238 N C 1.716 177.188 175.510 -0.064 0.000 1.016 238 N CA 0.727 53.765 53.050 -0.020 0.000 0.870 238 N CB -0.095 38.406 38.487 0.023 0.000 0.979 238 N HN 0.307 nan 8.380 nan 0.000 0.431 239 R N 1.984 122.425 120.500 -0.098 0.000 2.316 239 R HA -0.036 4.304 4.340 0.000 0.000 0.202 239 R C 0.140 176.328 176.300 -0.187 0.000 1.029 239 R CA 0.238 56.273 56.100 -0.107 0.000 1.018 239 R CB -0.717 29.538 30.300 -0.075 0.000 0.888 239 R HN 0.564 nan 8.270 nan 0.000 0.471 240 E N 0.000 120.032 120.200 -0.281 0.000 2.725 240 E HA 0.000 4.350 4.350 0.000 0.000 0.291 240 E CA 0.000 56.232 56.400 -0.280 0.000 0.976 240 E CB 0.000 29.614 29.700 -0.143 0.000 0.812 240 E HN 0.000 nan 8.360 nan 0.000 0.440