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 1zkp_1_D DATA FIRST_RESID -6 DATA SEQUENCE LYFQSNAXKX TVVGFWGGFP EAGEATSGYL FEHDGFRLLV DCGSGVLAQL DATA SEQUENCE QKYITPSDID AVVLSHYHHD HVADIGVLQY ARLITSATKG QLPELPIYGH DATA SEQUENCE TFDENGFHSL THEPHTKGIP YNPEETLQIG PFSISFLKTV HPVTCFAXRI DATA SEQUENCE TAGNDIVVYS ADSSYIPEFI PFTKDADLFI CECNXYAHQE AAKAGHXNST DATA SEQUENCE EVASIAKDAN VKELLLTHLP HTGNPADLVT EAKQIFSGHI TLAHSGYVWN DATA SEQUENCE S 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 -6 L HA 0.000 nan 4.340 nan 0.000 0.249 -6 L C 0.000 176.881 176.870 0.018 0.000 1.165 -6 L CA 0.000 54.870 54.840 0.050 0.000 0.813 -6 L CB 0.000 42.084 42.059 0.041 0.000 0.961 -5 Y N 0.785 121.036 120.300 -0.081 0.000 2.165 -5 Y HA -0.176 4.374 4.550 0.001 0.000 0.286 -5 Y C 1.562 177.189 175.900 -0.455 0.000 1.155 -5 Y CA 2.394 60.318 58.100 -0.294 0.000 1.164 -5 Y CB 0.135 38.355 38.460 -0.400 0.000 0.978 -5 Y HN 0.138 nan 8.280 nan 0.000 0.513 -4 F N -0.395 119.634 119.950 0.132 0.000 2.647 -4 F HA 0.230 4.758 4.527 0.001 0.000 0.300 -4 F C 0.447 176.247 175.800 -0.000 0.000 1.106 -4 F CA -0.390 57.648 58.000 0.064 0.000 1.313 -4 F CB -0.035 39.023 39.000 0.096 0.000 1.007 -4 F HN -0.117 nan 8.300 nan 0.000 0.536 -3 Q N -0.046 119.804 119.800 0.085 0.000 2.193 -3 Q HA 0.276 4.616 4.340 0.001 0.000 0.246 -3 Q C 0.339 176.313 176.000 -0.043 0.000 0.959 -3 Q CA -0.719 55.103 55.803 0.031 0.000 0.904 -3 Q CB 1.602 30.354 28.738 0.024 0.000 1.238 -3 Q HN 0.054 nan 8.270 nan 0.000 0.469 -2 S N 0.933 116.599 115.700 -0.056 0.000 2.563 -2 S HA -0.030 4.440 4.470 0.001 0.000 0.294 -2 S C 0.506 175.000 174.600 -0.177 0.000 1.279 -2 S CA -0.167 57.973 58.200 -0.099 0.000 1.069 -2 S CB 0.102 63.246 63.200 -0.093 0.000 0.828 -2 S HN 0.505 nan 8.310 nan 0.000 0.497 -1 N N 3.010 121.602 118.700 -0.178 0.000 2.322 -1 N HA 0.187 4.927 4.740 0.001 0.000 0.194 -1 N C 0.389 175.768 175.510 -0.217 0.000 1.126 -1 N CA 0.209 53.118 53.050 -0.235 0.000 0.845 -1 N CB 0.223 38.627 38.487 -0.139 0.000 0.976 -1 N HN 0.625 nan 8.380 nan 0.000 0.475 5 V N 4.100 123.925 119.914 -0.147 0.000 2.415 5 V HA 0.097 4.217 4.120 0.001 0.000 0.267 5 V C 1.369 177.373 176.094 -0.150 0.000 1.042 5 V CA 0.262 62.527 62.300 -0.058 0.000 1.000 5 V CB 0.762 32.596 31.823 0.018 0.000 1.015 5 V HN 0.890 nan 8.190 nan 0.000 0.478 6 V N 4.472 124.280 119.914 -0.176 0.000 2.374 6 V HA 0.309 4.430 4.120 0.001 0.000 0.241 6 V C 1.160 177.252 176.094 -0.005 0.000 1.034 6 V CA 1.441 63.727 62.300 -0.024 0.000 1.037 6 V CB -0.166 31.647 31.823 -0.016 0.000 0.682 6 V HN 0.884 nan 8.190 nan 0.000 0.463 7 G N -1.220 107.474 108.800 -0.177 0.000 2.659 7 G HA2 0.539 4.500 3.960 0.001 0.000 0.296 7 G HA3 0.539 4.500 3.960 0.001 0.000 0.296 7 G C -0.651 174.114 174.900 -0.225 0.000 1.369 7 G CA -0.125 44.879 45.100 -0.160 0.000 0.937 7 G HN 0.246 nan 8.290 nan 0.000 0.485 8 F N -3.191 116.587 119.950 -0.287 0.000 3.031 8 F HA 0.434 4.961 4.527 0.001 0.000 0.365 8 F C -0.219 175.371 175.800 -0.351 0.000 1.128 8 F CA -1.607 56.223 58.000 -0.283 0.000 1.068 8 F CB 0.126 38.926 39.000 -0.334 0.000 1.280 8 F HN 0.354 nan 8.300 nan 0.000 0.529 9 W N 3.100 123.990 121.300 -0.684 0.000 2.238 9 W HA 0.573 5.233 4.660 0.001 0.000 0.321 9 W C 1.022 177.244 176.519 -0.495 0.000 1.293 9 W CA -0.490 56.501 57.345 -0.590 0.000 1.204 9 W CB 1.088 30.180 29.460 -0.614 0.000 1.167 9 W HN 0.227 nan 8.180 nan 0.000 0.553 10 G N 1.457 110.107 108.800 -0.251 0.000 2.380 10 G HA2 0.422 4.383 3.960 0.001 0.000 0.262 10 G HA3 0.422 4.383 3.960 0.001 0.000 0.262 10 G C 0.814 175.653 174.900 -0.100 0.000 1.243 10 G CA 0.198 44.910 45.100 -0.647 0.000 0.865 10 G HN 1.132 nan 8.290 nan 0.000 0.513 11 G N 1.736 110.513 108.800 -0.037 0.000 3.444 11 G HA2 -0.147 3.814 3.960 0.001 0.000 0.222 11 G HA3 -0.147 3.814 3.960 0.001 0.000 0.222 11 G C 0.329 175.371 174.900 0.236 0.000 1.358 11 G CA 1.194 46.412 45.100 0.197 0.000 0.880 11 G HN 2.077 nan 8.290 nan 0.000 0.555 12 F N -0.153 119.799 119.950 0.004 0.000 2.668 12 F HA 0.804 5.331 4.527 0.001 0.000 0.309 12 F C -2.981 172.787 175.800 -0.053 0.000 1.117 12 F CA -2.236 55.717 58.000 -0.077 0.000 0.951 12 F CB 1.497 40.389 39.000 -0.181 0.000 1.323 12 F HN 0.164 nan 8.300 nan 0.000 0.451 13 P HA 0.256 nan 4.420 nan 0.000 0.282 13 P C -1.134 175.887 177.300 -0.464 0.000 1.249 13 P CA -0.104 62.841 63.100 -0.258 0.000 0.806 13 P CB 1.751 33.414 31.700 -0.061 0.000 0.984 14 E N 0.594 120.192 120.200 -1.004 0.000 2.312 14 E HA 0.421 4.771 4.350 0.001 0.000 0.259 14 E C 0.134 176.572 176.600 -0.270 0.000 1.122 14 E CA -0.924 55.062 56.400 -0.690 0.000 0.922 14 E CB 0.648 29.690 29.700 -1.098 0.000 1.109 14 E HN 0.482 nan 8.360 nan 0.000 0.442 15 A N 0.565 123.307 122.820 -0.130 0.000 2.591 15 A HA 0.227 4.548 4.320 0.001 0.000 0.244 15 A C 1.207 178.803 177.584 0.021 0.000 1.031 15 A CA 1.030 53.049 52.037 -0.030 0.000 0.767 15 A CB -1.031 17.967 19.000 -0.005 0.000 0.942 15 A HN 0.834 nan 8.150 nan 0.000 0.514 16 G N 1.937 110.753 108.800 0.026 0.000 2.166 16 G HA2 -0.236 3.724 3.960 0.001 0.000 0.260 16 G HA3 -0.236 3.724 3.960 0.001 0.000 0.260 16 G C 0.080 175.031 174.900 0.084 0.000 0.986 16 G CA 1.038 46.169 45.100 0.052 0.000 0.683 16 G HN 0.929 nan 8.290 nan 0.000 0.527 17 E N -1.038 119.213 120.200 0.086 0.000 2.573 17 E HA 0.849 5.199 4.350 0.001 0.000 0.218 17 E C 0.075 176.721 176.600 0.076 0.000 0.777 17 E CA -0.518 55.965 56.400 0.137 0.000 0.970 17 E CB 1.562 31.443 29.700 0.302 0.000 1.666 17 E HN 0.903 nan 8.360 nan 0.000 0.384 18 A N 0.319 123.176 122.820 0.062 0.000 2.587 18 A HA 0.571 4.891 4.320 0.001 0.000 0.293 18 A C -0.289 177.253 177.584 -0.070 0.000 1.087 18 A CA -0.527 51.507 52.037 -0.005 0.000 0.692 18 A CB 1.249 20.239 19.000 -0.016 0.000 1.291 18 A HN 0.556 nan 8.150 nan 0.000 0.407 19 T N -0.974 113.535 114.554 -0.074 0.000 2.865 19 T HA 0.517 4.868 4.350 0.001 0.000 0.302 19 T C 0.616 175.198 174.700 -0.197 0.000 1.078 19 T CA 0.138 62.158 62.100 -0.133 0.000 0.942 19 T CB 0.001 68.808 68.868 -0.103 0.000 1.387 19 T HN 0.801 nan 8.240 nan 0.000 0.557 20 S N 0.464 116.026 115.700 -0.230 0.000 2.673 20 S HA 0.455 4.925 4.470 0.001 0.000 0.308 20 S C 0.419 174.861 174.600 -0.263 0.000 1.246 20 S CA 0.066 58.145 58.200 -0.201 0.000 1.077 20 S CB -0.710 62.460 63.200 -0.051 0.000 0.814 20 S HN 1.146 nan 8.310 nan 0.000 0.503 21 G N 2.828 111.242 108.800 -0.644 0.000 2.682 21 G HA2 0.498 4.458 3.960 0.001 0.000 0.300 21 G HA3 0.498 4.458 3.960 0.001 0.000 0.300 21 G C -1.914 172.513 174.900 -0.789 0.000 1.396 21 G CA -0.698 44.131 45.100 -0.452 0.000 1.104 21 G HN 0.507 nan 8.290 nan 0.000 0.587 22 Y N 1.333 121.625 120.300 -0.014 0.000 2.346 22 Y HA 0.560 5.111 4.550 0.001 0.000 0.332 22 Y C -0.215 175.700 175.900 0.025 0.000 0.985 22 Y CA -1.044 57.024 58.100 -0.053 0.000 1.112 22 Y CB 2.515 40.923 38.460 -0.086 0.000 1.170 22 Y HN 0.555 nan 8.280 nan 0.000 0.447 23 L N 4.729 125.967 121.223 0.025 0.000 2.257 23 L HA 0.586 4.927 4.340 0.001 0.000 0.290 23 L C -1.642 175.226 176.870 -0.003 0.000 1.044 23 L CA -0.312 54.563 54.840 0.058 0.000 0.810 23 L CB -0.250 41.805 42.059 -0.007 0.000 1.193 23 L HN 0.387 nan 8.230 nan 0.000 0.425 24 F N 3.426 123.389 119.950 0.022 0.000 2.420 24 F HA 0.535 5.062 4.527 0.001 0.000 0.342 24 F C 0.293 176.242 175.800 0.248 0.000 1.113 24 F CA -0.419 57.621 58.000 0.067 0.000 1.059 24 F CB 1.411 40.280 39.000 -0.219 0.000 1.128 24 F HN 0.460 nan 8.300 nan 0.000 0.475 25 E N 1.673 122.171 120.200 0.497 0.000 2.256 25 E HA 0.428 4.778 4.350 0.001 0.000 0.268 25 E C -1.634 175.281 176.600 0.526 0.000 0.877 25 E CA -0.932 55.757 56.400 0.481 0.000 0.757 25 E CB 2.555 32.396 29.700 0.234 0.000 1.183 25 E HN 0.630 nan 8.360 nan 0.000 0.418 26 H N 1.442 120.709 119.070 0.328 0.000 3.087 26 H HA 0.130 4.686 4.556 0.001 0.000 0.348 26 H C -1.196 174.138 175.328 0.010 0.000 1.092 26 H CA -0.425 55.654 56.048 0.050 0.000 1.285 26 H CB 0.905 30.522 29.762 -0.242 0.000 1.875 26 H HN 0.432 nan 8.280 nan 0.000 0.512 27 D N 3.767 124.028 120.400 -0.232 0.000 2.811 27 D HA -0.171 4.470 4.640 0.001 0.000 0.231 27 D C 1.203 177.544 176.300 0.068 0.000 1.157 27 D CA 2.208 56.161 54.000 -0.077 0.000 0.716 27 D CB -1.303 39.498 40.800 0.002 0.000 1.077 27 D HN 1.149 nan 8.370 nan 0.000 0.428 28 G N -0.714 108.137 108.800 0.086 0.000 2.168 28 G HA2 -0.355 3.605 3.960 0.001 0.000 0.263 28 G HA3 -0.355 3.605 3.960 0.001 0.000 0.263 28 G C 0.163 175.180 174.900 0.195 0.000 0.977 28 G CA 0.280 45.452 45.100 0.119 0.000 0.659 28 G HN 0.538 nan 8.290 nan 0.000 0.533 29 F N 1.213 121.242 119.950 0.131 0.000 2.410 29 F HA 0.754 5.282 4.527 0.001 0.000 0.349 29 F C 0.500 176.478 175.800 0.297 0.000 1.117 29 F CA -1.294 56.825 58.000 0.198 0.000 1.104 29 F CB 0.833 39.952 39.000 0.198 0.000 1.122 29 F HN -0.061 nan 8.300 nan 0.000 0.483 30 R N 5.899 126.378 120.500 -0.035 0.000 2.215 30 R HA 0.412 4.752 4.340 0.001 0.000 0.337 30 R C -1.556 174.790 176.300 0.076 0.000 1.010 30 R CA -0.687 55.466 56.100 0.088 0.000 0.871 30 R CB 0.897 31.200 30.300 0.005 0.000 1.134 30 R HN 0.615 nan 8.270 nan 0.000 0.477 31 L N 4.222 125.615 121.223 0.283 0.000 2.280 31 L HA 0.511 4.851 4.340 0.001 0.000 0.287 31 L C -1.335 175.628 176.870 0.155 0.000 1.023 31 L CA -0.914 54.047 54.840 0.202 0.000 0.819 31 L CB 1.214 43.288 42.059 0.026 0.000 1.212 31 L HN 0.509 nan 8.230 nan 0.000 0.420 32 L N 6.555 127.861 121.223 0.139 0.000 2.260 32 L HA 0.506 4.847 4.340 0.001 0.000 0.289 32 L C -0.855 176.101 176.870 0.144 0.000 1.057 32 L CA -0.013 54.914 54.840 0.145 0.000 0.811 32 L CB 1.335 43.462 42.059 0.113 0.000 1.184 32 L HN 0.435 nan 8.230 nan 0.000 0.429 33 V N 5.728 125.748 119.914 0.177 0.000 2.348 33 V HA 0.412 4.532 4.120 0.001 0.000 0.270 33 V C -0.551 175.668 176.094 0.208 0.000 1.037 33 V CA -0.507 61.886 62.300 0.155 0.000 0.872 33 V CB 0.416 32.279 31.823 0.067 0.000 1.002 33 V HN 0.934 nan 8.190 nan 0.000 0.464 34 D N 2.279 122.822 120.400 0.239 0.000 10.873 34 D HA -0.210 4.431 4.640 0.001 0.000 0.355 34 D C -0.277 176.105 176.300 0.136 0.000 3.125 34 D CA 0.568 54.720 54.000 0.253 0.000 2.637 34 D CB -0.356 40.693 40.800 0.416 0.000 1.188 34 D HN 0.821 nan 8.370 nan 0.000 0.939 35 C N 2.419 121.788 119.300 0.115 0.000 3.319 35 C HA 0.600 5.061 4.460 0.001 0.000 0.200 35 C C 0.934 175.954 174.990 0.051 0.000 1.332 35 C CA 0.427 59.485 59.018 0.067 0.000 1.170 35 C CB -0.735 27.053 27.740 0.080 0.000 1.855 35 C HN 0.661 nan 8.230 nan 0.000 0.593 36 G N 1.011 109.817 108.800 0.009 0.000 2.516 36 G HA2 0.410 4.371 3.960 0.001 0.000 0.276 36 G HA3 0.410 4.371 3.960 0.001 0.000 0.276 36 G C 0.111 175.014 174.900 0.005 0.000 1.390 36 G CA 0.084 45.182 45.100 -0.002 0.000 1.050 36 G HN 0.804 nan 8.290 nan 0.000 0.519 37 S N -1.152 114.554 115.700 0.010 0.000 2.531 37 S HA 0.423 4.894 4.470 0.001 0.000 0.279 37 S C 1.455 176.057 174.600 0.004 0.000 1.305 37 S CA 0.955 59.165 58.200 0.017 0.000 1.058 37 S CB 0.108 63.328 63.200 0.034 0.000 0.899 37 S HN 2.200 nan 8.310 nan 0.000 0.493 38 G N 3.138 111.942 108.800 0.007 0.000 2.184 38 G HA2 -0.264 3.697 3.960 0.001 0.000 0.264 38 G HA3 -0.264 3.697 3.960 0.001 0.000 0.264 38 G C 0.778 175.683 174.900 0.008 0.000 0.975 38 G CA 0.371 45.476 45.100 0.008 0.000 0.642 38 G HN 0.842 nan 8.290 nan 0.000 0.536 39 V N 0.267 120.181 119.914 0.001 0.000 2.358 39 V HA -0.072 4.048 4.120 0.001 0.000 0.246 39 V C 2.645 178.752 176.094 0.021 0.000 1.047 39 V CA 2.189 64.491 62.300 0.003 0.000 1.035 39 V CB -0.320 31.493 31.823 -0.015 0.000 0.658 39 V HN 0.444 nan 8.190 nan 0.000 0.452 40 L N 0.828 122.060 121.223 0.015 0.000 2.093 40 L HA -0.019 4.322 4.340 0.001 0.000 0.208 40 L C 2.428 179.305 176.870 0.011 0.000 1.085 40 L CA 2.247 57.097 54.840 0.017 0.000 0.755 40 L CB -1.009 41.056 42.059 0.009 0.000 0.904 40 L HN 0.224 nan 8.230 nan 0.000 0.435 41 A N -1.215 121.609 122.820 0.007 0.000 1.877 41 A HA -0.205 4.115 4.320 0.001 0.000 0.216 41 A C 2.148 179.725 177.584 -0.012 0.000 1.186 41 A CA 1.573 53.608 52.037 -0.003 0.000 0.620 41 A CB -0.500 18.501 19.000 0.002 0.000 0.822 41 A HN 0.559 nan 8.150 nan 0.000 0.443 42 Q N -0.991 118.815 119.800 0.011 0.000 2.123 42 Q HA -0.090 4.250 4.340 0.001 0.000 0.199 42 Q C 2.066 178.073 176.000 0.013 0.000 0.966 42 Q CA 1.137 56.951 55.803 0.019 0.000 0.845 42 Q CB -0.586 28.208 28.738 0.093 0.000 0.907 42 Q HN 0.583 nan 8.270 nan 0.000 0.439 43 L N 1.337 122.607 121.223 0.079 0.000 2.127 43 L HA -0.195 4.145 4.340 0.001 0.000 0.211 43 L C 1.813 178.710 176.870 0.045 0.000 1.089 43 L CA 1.765 56.701 54.840 0.160 0.000 0.757 43 L CB -0.293 41.832 42.059 0.109 0.000 0.899 43 L HN 0.180 nan 8.230 nan 0.000 0.434 44 Q N -0.926 118.845 119.800 -0.048 0.000 2.482 44 Q HA -0.108 4.232 4.340 0.001 0.000 0.209 44 Q C 1.710 177.598 176.000 -0.187 0.000 0.961 44 Q CA 0.350 56.107 55.803 -0.076 0.000 0.945 44 Q CB 0.039 28.749 28.738 -0.046 0.000 1.012 44 Q HN 0.536 nan 8.270 nan 0.000 0.515 45 K N -0.490 119.670 120.400 -0.401 0.000 2.362 45 K HA -0.129 4.192 4.320 0.001 0.000 0.200 45 K C 0.681 176.862 176.600 -0.698 0.000 1.046 45 K CA 1.158 57.057 56.287 -0.646 0.000 0.952 45 K CB 0.227 32.153 32.500 -0.958 0.000 0.753 45 K HN 0.348 nan 8.250 nan 0.000 0.466 46 Y N -0.372 119.931 120.300 0.006 0.000 2.673 46 Y HA 0.267 4.818 4.550 0.001 0.000 0.278 46 Y C 1.050 176.954 175.900 0.007 0.000 1.127 46 Y CA -0.927 57.175 58.100 0.004 0.000 1.261 46 Y CB 0.589 39.049 38.460 0.000 0.000 1.412 46 Y HN -0.097 nan 8.280 nan 0.000 0.496 47 I N -2.224 118.426 120.570 0.132 0.000 3.195 47 I HA 0.610 4.781 4.170 0.001 0.000 0.313 47 I C -0.370 175.772 176.117 0.042 0.000 1.237 47 I CA -1.213 60.136 61.300 0.082 0.000 0.963 47 I CB 2.148 40.204 38.000 0.093 0.000 1.278 47 I HN -0.054 nan 8.210 nan 0.000 0.460 48 T N -0.975 113.596 114.554 0.028 0.000 2.874 48 T HA 0.494 4.845 4.350 0.001 0.000 0.281 48 T C -2.023 172.687 174.700 0.018 0.000 0.994 48 T CA -1.595 60.514 62.100 0.015 0.000 1.015 48 T CB 1.170 70.044 68.868 0.009 0.000 1.028 48 T HN 0.540 nan 8.240 nan 0.000 0.523 49 P HA -0.004 nan 4.420 nan 0.000 0.220 49 P C 1.641 178.946 177.300 0.008 0.000 1.148 49 P CA 0.751 63.858 63.100 0.012 0.000 0.803 49 P CB -0.089 31.614 31.700 0.006 0.000 0.782 50 S N -0.397 115.307 115.700 0.006 0.000 2.399 50 S HA -0.138 4.333 4.470 0.001 0.000 0.231 50 S C 1.415 176.015 174.600 0.000 0.000 1.022 50 S CA 1.312 59.514 58.200 0.005 0.000 0.983 50 S CB -0.927 62.277 63.200 0.006 0.000 0.803 50 S HN 0.243 nan 8.310 nan 0.000 0.480 51 D N 1.090 121.492 120.400 0.003 0.000 2.312 51 D HA 0.086 4.727 4.640 0.001 0.000 0.211 51 D C 0.492 176.775 176.300 -0.029 0.000 0.964 51 D CA 0.292 54.289 54.000 -0.005 0.000 0.877 51 D CB -0.202 40.608 40.800 0.015 0.000 0.924 51 D HN 0.387 nan 8.370 nan 0.000 0.515 52 I N 1.786 122.345 120.570 -0.017 0.000 2.598 52 I HA -0.070 4.100 4.170 0.001 0.000 0.284 52 I C 1.186 177.250 176.117 -0.088 0.000 1.140 52 I CA 0.229 61.511 61.300 -0.030 0.000 1.420 52 I CB 0.728 38.735 38.000 0.011 0.000 1.387 52 I HN -0.228 nan 8.210 nan 0.000 0.553 53 D N 4.971 125.243 120.400 -0.213 0.000 2.380 53 D HA 0.292 4.932 4.640 0.001 0.000 0.212 53 D C 0.367 176.595 176.300 -0.120 0.000 1.021 53 D CA 0.514 54.296 54.000 -0.364 0.000 0.884 53 D CB 0.867 40.980 40.800 -1.146 0.000 1.001 53 D HN 0.624 nan 8.370 nan 0.000 0.506 54 A N 0.033 122.865 122.820 0.021 0.000 2.608 54 A HA 0.556 4.876 4.320 0.001 0.000 0.292 54 A C -1.533 176.188 177.584 0.228 0.000 1.066 54 A CA -0.545 51.644 52.037 0.253 0.000 0.676 54 A CB 1.416 20.727 19.000 0.519 0.000 1.277 54 A HN -0.123 nan 8.150 nan 0.000 0.413 55 V N 0.358 120.438 119.914 0.275 0.000 2.735 55 V HA 0.790 4.910 4.120 0.001 0.000 0.310 55 V C -0.657 175.640 176.094 0.339 0.000 1.061 55 V CA -0.672 61.770 62.300 0.237 0.000 0.913 55 V CB 1.616 33.542 31.823 0.171 0.000 1.005 55 V HN 1.241 nan 8.190 nan 0.000 0.428 56 V N 6.118 126.196 119.914 0.274 0.000 2.709 56 V HA 0.663 4.784 4.120 0.001 0.000 0.308 56 V C -1.180 175.100 176.094 0.311 0.000 1.062 56 V CA -0.407 62.094 62.300 0.334 0.000 0.901 56 V CB 1.943 33.897 31.823 0.218 0.000 1.003 56 V HN 0.752 nan 8.190 nan 0.000 0.425 57 L N 5.688 127.137 121.223 0.376 0.000 2.341 57 L HA 0.509 4.849 4.340 0.001 0.000 0.278 57 L C 1.260 178.355 176.870 0.375 0.000 1.005 57 L CA -0.206 54.804 54.840 0.283 0.000 0.818 57 L CB 2.191 44.294 42.059 0.073 0.000 1.259 57 L HN 0.821 nan 8.230 nan 0.000 0.418 58 S N 0.546 116.485 115.700 0.399 0.000 2.395 58 S HA 0.003 4.473 4.470 0.001 0.000 0.225 58 S C 0.497 175.351 174.600 0.424 0.000 1.027 58 S CA 0.627 59.104 58.200 0.462 0.000 0.965 58 S CB -0.222 63.236 63.200 0.431 0.000 0.812 58 S HN 0.846 nan 8.310 nan 0.000 0.482 59 H N -2.128 116.924 119.070 -0.031 0.000 2.904 59 H HA 0.273 4.829 4.556 0.001 0.000 0.290 59 H C -1.504 173.681 175.328 -0.237 0.000 1.437 59 H CA -0.973 54.999 56.048 -0.127 0.000 1.147 59 H CB -0.286 29.430 29.762 -0.078 0.000 1.824 59 H HN 0.048 nan 8.280 nan 0.000 0.505 60 Y N -0.445 119.863 120.300 0.014 0.000 2.555 60 Y HA 0.225 4.775 4.550 0.001 0.000 0.259 60 Y C 0.913 176.808 175.900 -0.008 0.000 1.179 60 Y CA -0.322 57.774 58.100 -0.007 0.000 1.230 60 Y CB -0.259 38.215 38.460 0.023 0.000 1.146 60 Y HN 0.509 nan 8.280 nan 0.000 0.526 61 H N 0.179 119.204 119.070 -0.076 0.000 2.948 61 H HA -0.070 4.486 4.556 0.001 0.000 0.351 61 H C 0.949 176.303 175.328 0.044 0.000 1.079 61 H CA -0.023 55.999 56.048 -0.043 0.000 1.407 61 H CB 0.843 30.675 29.762 0.117 0.000 1.373 61 H HN 0.326 nan 8.280 nan 0.000 0.605 62 H N 2.129 121.371 119.070 0.287 0.000 2.390 62 H HA -0.166 4.390 4.556 0.001 0.000 0.298 62 H C 1.566 176.990 175.328 0.161 0.000 1.106 62 H CA 1.615 57.773 56.048 0.183 0.000 1.297 62 H CB -0.142 29.696 29.762 0.126 0.000 1.375 62 H HN 0.760 nan 8.280 nan 0.000 0.509 63 D N -0.017 120.567 120.400 0.306 0.000 2.378 63 D HA -0.126 4.514 4.640 0.001 0.000 0.227 63 D C 1.119 177.364 176.300 -0.092 0.000 1.012 63 D CA 0.679 54.755 54.000 0.127 0.000 0.905 63 D CB -0.455 40.410 40.800 0.109 0.000 0.895 63 D HN 0.549 nan 8.370 nan 0.000 0.532 64 H N -0.449 118.694 119.070 0.122 0.000 3.046 64 H HA 0.172 4.728 4.556 0.001 0.000 0.262 64 H C 1.396 176.769 175.328 0.074 0.000 1.044 64 H CA 0.606 56.707 56.048 0.088 0.000 1.209 64 H CB 1.661 31.404 29.762 -0.030 0.000 1.507 64 H HN 0.180 nan 8.280 nan 0.000 0.507 65 V N -3.214 116.810 119.914 0.184 0.000 3.392 65 V HA 0.485 4.606 4.120 0.001 0.000 0.294 65 V C 2.020 178.196 176.094 0.136 0.000 1.561 65 V CA 0.470 62.865 62.300 0.159 0.000 1.056 65 V CB 0.298 32.240 31.823 0.198 0.000 0.882 65 V HN 0.151 nan 8.190 nan 0.000 0.440 66 A N 0.804 123.702 122.820 0.131 0.000 1.948 66 A HA -0.229 4.092 4.320 0.001 0.000 0.220 66 A C 1.651 179.259 177.584 0.041 0.000 1.177 66 A CA 2.579 54.672 52.037 0.094 0.000 0.636 66 A CB -0.572 18.473 19.000 0.075 0.000 0.815 66 A HN 0.555 nan 8.150 nan 0.000 0.449 67 D N -0.755 119.665 120.400 0.033 0.000 2.328 67 D HA 0.129 4.769 4.640 0.001 0.000 0.221 67 D C 1.480 177.774 176.300 -0.009 0.000 1.072 67 D CA -0.134 53.868 54.000 0.003 0.000 0.850 67 D CB 0.072 40.877 40.800 0.007 0.000 0.922 67 D HN 0.298 nan 8.370 nan 0.000 0.516 68 I N 0.565 121.141 120.570 0.010 0.000 2.226 68 I HA -0.134 4.037 4.170 0.001 0.000 0.245 68 I C 2.397 178.476 176.117 -0.062 0.000 1.100 68 I CA 1.088 62.389 61.300 0.002 0.000 1.374 68 I CB -1.170 36.854 38.000 0.041 0.000 1.057 68 I HN 0.034 nan 8.210 nan 0.000 0.413 69 G N 1.199 109.931 108.800 -0.113 0.000 2.421 69 G HA2 -0.188 3.773 3.960 0.001 0.000 0.216 69 G HA3 -0.188 3.773 3.960 0.001 0.000 0.216 69 G C 1.757 176.375 174.900 -0.470 0.000 1.171 69 G CA 1.461 46.399 45.100 -0.270 0.000 0.775 69 G HN 0.384 nan 8.290 nan 0.000 0.543 70 V N -0.769 118.950 119.914 -0.325 0.000 2.626 70 V HA 0.007 4.127 4.120 0.001 0.000 0.252 70 V C 2.546 178.581 176.094 -0.098 0.000 1.067 70 V CA 1.491 63.650 62.300 -0.235 0.000 1.081 70 V CB -0.553 31.219 31.823 -0.085 0.000 0.686 70 V HN 0.207 nan 8.190 nan 0.000 0.468 71 L N 1.008 122.184 121.223 -0.078 0.000 2.046 71 L HA -0.128 4.212 4.340 0.001 0.000 0.208 71 L C 2.608 179.456 176.870 -0.037 0.000 1.077 71 L CA 2.087 56.908 54.840 -0.032 0.000 0.747 71 L CB -0.891 41.162 42.059 -0.009 0.000 0.896 71 L HN 0.378 nan 8.230 nan 0.000 0.432 72 Q N -1.599 118.162 119.800 -0.066 0.000 2.096 72 Q HA -0.239 4.102 4.340 0.001 0.000 0.204 72 Q C 2.135 178.102 176.000 -0.054 0.000 0.982 72 Q CA 2.027 57.792 55.803 -0.063 0.000 0.850 72 Q CB -0.376 28.352 28.738 -0.017 0.000 0.901 72 Q HN 0.502 nan 8.270 nan 0.000 0.422 73 Y N 0.068 120.285 120.300 -0.138 0.000 2.242 73 Y HA -0.120 4.431 4.550 0.002 0.000 0.291 73 Y C 2.398 178.199 175.900 -0.164 0.000 1.137 73 Y CA 0.599 58.602 58.100 -0.161 0.000 1.181 73 Y CB -1.127 37.288 38.460 -0.074 0.000 0.989 73 Y HN 0.140 nan 8.280 nan 0.000 0.527 74 A N 0.472 123.321 122.820 0.049 0.000 1.908 74 A HA -0.189 4.132 4.320 0.001 0.000 0.218 74 A C 2.415 179.967 177.584 -0.054 0.000 1.181 74 A CA 1.474 53.509 52.037 -0.003 0.000 0.627 74 A CB -0.373 18.629 19.000 0.003 0.000 0.818 74 A HN 0.204 nan 8.150 nan 0.000 0.445 75 R N -0.631 119.823 120.500 -0.076 0.000 2.075 75 R HA -0.049 4.292 4.340 0.001 0.000 0.232 75 R C 2.214 178.380 176.300 -0.223 0.000 1.126 75 R CA 1.294 57.341 56.100 -0.089 0.000 0.963 75 R CB -1.378 28.903 30.300 -0.032 0.000 0.858 75 R HN 0.647 nan 8.270 nan 0.000 0.435 76 L N 0.699 121.627 121.223 -0.491 0.000 1.989 76 L HA -0.162 4.179 4.340 0.001 0.000 0.211 76 L C 2.279 178.941 176.870 -0.347 0.000 1.071 76 L CA 1.547 55.877 54.840 -0.850 0.000 0.749 76 L CB -0.252 41.285 42.059 -0.870 0.000 0.890 76 L HN 0.058 nan 8.230 nan 0.000 0.431 77 I N -0.672 119.770 120.570 -0.213 0.000 2.252 77 I HA -0.277 3.893 4.170 0.001 0.000 0.245 77 I C 2.356 178.426 176.117 -0.078 0.000 1.102 77 I CA 1.673 62.900 61.300 -0.121 0.000 1.385 77 I CB -0.461 37.487 38.000 -0.085 0.000 1.064 77 I HN 0.304 nan 8.210 nan 0.000 0.414 78 T N -0.241 114.272 114.554 -0.068 0.000 2.788 78 T HA -0.142 4.209 4.350 0.001 0.000 0.268 78 T C 2.115 176.801 174.700 -0.022 0.000 1.044 78 T CA 1.646 63.724 62.100 -0.036 0.000 1.139 78 T CB -0.154 68.699 68.868 -0.024 0.000 0.867 78 T HN 0.248 nan 8.240 nan 0.000 0.454 79 S N 1.164 116.849 115.700 -0.025 0.000 2.382 79 S HA -0.004 4.467 4.470 0.001 0.000 0.228 79 S C 2.502 177.113 174.600 0.018 0.000 1.027 79 S CA 0.930 59.141 58.200 0.019 0.000 0.991 79 S CB -0.402 62.847 63.200 0.081 0.000 0.823 79 S HN 0.595 nan 8.310 nan 0.000 0.469 80 A N 1.039 123.856 122.820 -0.005 0.000 1.968 80 A HA -0.041 4.279 4.320 0.001 0.000 0.217 80 A C 2.274 179.856 177.584 -0.004 0.000 1.169 80 A CA 1.815 53.852 52.037 -0.000 0.000 0.638 80 A CB -0.649 18.340 19.000 -0.017 0.000 0.812 80 A HN 0.612 nan 8.150 nan 0.000 0.446 81 T N -4.642 109.905 114.554 -0.011 0.000 2.969 81 T HA 0.275 4.626 4.350 0.001 0.000 0.250 81 T C 1.429 176.126 174.700 -0.005 0.000 1.021 81 T CA 0.604 62.698 62.100 -0.010 0.000 1.003 81 T CB 0.182 69.039 68.868 -0.018 0.000 1.040 81 T HN 0.389 nan 8.240 nan 0.000 0.492 82 K N 0.487 120.885 120.400 -0.003 0.000 2.474 82 K HA 0.517 4.837 4.320 0.001 0.000 0.204 82 K C 0.477 177.081 176.600 0.006 0.000 1.220 82 K CA 0.184 56.472 56.287 0.001 0.000 0.966 82 K CB 1.596 34.095 32.500 -0.001 0.000 1.049 82 K HN 0.442 nan 8.250 nan 0.000 0.554 83 G N 1.863 110.668 108.800 0.010 0.000 2.397 83 G HA2 -0.097 3.863 3.960 0.001 0.000 0.453 83 G HA3 -0.097 3.863 3.960 0.001 0.000 0.453 83 G C -1.674 173.239 174.900 0.023 0.000 1.579 83 G CA -1.096 44.013 45.100 0.016 0.000 0.906 83 G HN -0.006 nan 8.290 nan 0.000 0.675 84 Q N 0.390 120.207 119.800 0.029 0.000 2.263 84 Q HA 0.451 4.792 4.340 0.001 0.000 0.289 84 Q C 0.250 176.274 176.000 0.040 0.000 1.061 84 Q CA 0.446 56.273 55.803 0.041 0.000 0.927 84 Q CB 0.376 29.136 28.738 0.037 0.000 1.154 84 Q HN 0.519 nan 8.270 nan 0.000 0.378 85 L N 6.572 127.827 121.223 0.053 0.000 2.360 85 L HA 0.593 4.934 4.340 0.001 0.000 0.271 85 L C -1.774 175.126 176.870 0.051 0.000 1.057 85 L CA -2.368 52.501 54.840 0.048 0.000 0.803 85 L CB 1.168 43.255 42.059 0.048 0.000 1.207 85 L HN 0.720 nan 8.230 nan 0.000 0.445 86 P HA 0.022 nan 4.420 nan 0.000 0.272 86 P C -0.680 176.647 177.300 0.044 0.000 1.223 86 P CA -0.411 62.714 63.100 0.041 0.000 0.784 86 P CB 0.548 32.275 31.700 0.045 0.000 0.923 87 E N 0.754 120.975 120.200 0.034 0.000 2.480 87 E HA 0.020 4.371 4.350 0.001 0.000 0.258 87 E C -0.600 176.024 176.600 0.040 0.000 0.984 87 E CA -0.390 56.027 56.400 0.029 0.000 0.930 87 E CB 0.148 29.854 29.700 0.010 0.000 0.936 87 E HN 0.240 nan 8.360 nan 0.000 0.466 88 L N 8.519 129.767 121.223 0.042 0.000 2.278 88 L HA 0.352 4.692 4.340 0.001 0.000 0.287 88 L C -2.325 174.561 176.870 0.026 0.000 1.072 88 L CA -1.966 52.901 54.840 0.045 0.000 0.819 88 L CB 0.970 43.056 42.059 0.045 0.000 1.176 88 L HN 0.399 nan 8.230 nan 0.000 0.435 89 P HA 0.245 nan 4.420 nan 0.000 0.281 89 P C -0.979 176.293 177.300 -0.046 0.000 1.252 89 P CA 0.043 63.099 63.100 -0.073 0.000 0.778 89 P CB 0.901 32.560 31.700 -0.068 0.000 0.895 90 I N 4.258 124.751 120.570 -0.128 0.000 2.411 90 I HA 0.275 4.445 4.170 0.001 0.000 0.284 90 I C -0.271 175.844 176.117 -0.004 0.000 1.012 90 I CA -0.944 60.365 61.300 0.014 0.000 1.119 90 I CB 0.985 38.998 38.000 0.021 0.000 1.261 90 I HN 0.258 nan 8.210 nan 0.000 0.448 91 Y N 4.445 124.888 120.300 0.237 0.000 2.327 91 Y HA 0.643 5.194 4.550 0.001 0.000 0.336 91 Y C 0.920 177.057 175.900 0.395 0.000 1.035 91 Y CA -0.278 58.032 58.100 0.350 0.000 1.165 91 Y CB 1.663 40.367 38.460 0.406 0.000 1.181 91 Y HN 0.599 nan 8.280 nan 0.000 0.494 92 G N 1.194 110.249 108.800 0.426 0.000 2.694 92 G HA2 0.440 4.400 3.960 0.001 0.000 0.290 92 G HA3 0.440 4.400 3.960 0.001 0.000 0.290 92 G C -1.726 172.947 174.900 -0.377 0.000 1.386 92 G CA -1.002 44.189 45.100 0.152 0.000 0.872 92 G HN 0.745 nan 8.290 nan 0.000 0.475 93 H N -2.078 116.699 119.070 -0.489 0.000 2.546 93 H HA 0.586 5.143 4.556 0.001 0.000 0.365 93 H C 0.860 176.194 175.328 0.011 0.000 1.220 93 H CA 0.123 55.896 56.048 -0.458 0.000 1.386 93 H CB 1.323 30.984 29.762 -0.169 0.000 1.510 93 H HN 0.466 nan 8.280 nan 0.000 0.591 94 T N -0.889 113.758 114.554 0.154 0.000 3.174 94 T HA 0.162 4.513 4.350 0.001 0.000 0.269 94 T C 0.640 175.424 174.700 0.141 0.000 1.017 94 T CA -0.425 61.623 62.100 -0.085 0.000 0.899 94 T CB -0.827 67.757 68.868 -0.474 0.000 1.077 94 T HN 0.526 nan 8.240 nan 0.000 0.552 95 F N 1.554 121.711 119.950 0.345 0.000 2.456 95 F HA 0.215 4.742 4.527 0.001 0.000 0.298 95 F C 1.234 177.140 175.800 0.177 0.000 1.104 95 F CA -0.097 58.017 58.000 0.190 0.000 1.435 95 F CB 0.259 39.310 39.000 0.085 0.000 1.078 95 F HN 0.233 nan 8.300 nan 0.000 0.546 96 D N 0.439 121.080 120.400 0.402 0.000 2.464 96 D HA 0.060 4.700 4.640 0.001 0.000 0.243 96 D C 0.829 177.099 176.300 -0.051 0.000 1.104 96 D CA -0.028 54.038 54.000 0.109 0.000 0.883 96 D CB 0.798 41.621 40.800 0.039 0.000 1.050 96 D HN 0.207 nan 8.370 nan 0.000 0.524 97 E N 2.692 122.893 120.200 0.002 0.000 2.051 97 E HA -0.180 4.170 4.350 0.001 0.000 0.192 97 E C 1.075 177.692 176.600 0.028 0.000 0.991 97 E CA 1.116 57.532 56.400 0.028 0.000 0.799 97 E CB 0.258 29.962 29.700 0.007 0.000 0.748 97 E HN 0.542 nan 8.360 nan 0.000 0.449 98 N N -0.594 118.088 118.700 -0.029 0.000 2.120 98 N HA -0.134 4.607 4.740 0.001 0.000 0.188 98 N C 1.908 177.371 175.510 -0.078 0.000 1.024 98 N CA 0.745 53.783 53.050 -0.020 0.000 0.852 98 N CB -0.234 38.240 38.487 -0.022 0.000 1.003 98 N HN 0.174 nan 8.380 nan 0.000 0.424 99 G N 0.832 109.454 108.800 -0.296 0.000 2.459 99 G HA2 -0.291 3.670 3.960 0.001 0.000 0.217 99 G HA3 -0.291 3.670 3.960 0.001 0.000 0.217 99 G C 1.277 175.855 174.900 -0.537 0.000 1.183 99 G CA 0.429 45.129 45.100 -0.666 0.000 0.776 99 G HN 0.271 nan 8.290 nan 0.000 0.552 100 F N 1.063 120.671 119.950 -0.570 0.000 2.126 100 F HA -0.118 4.410 4.527 0.001 0.000 0.299 100 F C 2.409 178.191 175.800 -0.029 0.000 1.096 100 F CA 2.027 59.934 58.000 -0.155 0.000 1.255 100 F CB -0.423 38.533 39.000 -0.074 0.000 0.997 100 F HN 0.351 nan 8.300 nan 0.000 0.479 101 H N -0.286 118.714 119.070 -0.116 0.000 2.456 101 H HA -0.127 4.430 4.556 0.001 0.000 0.296 101 H C 2.198 177.424 175.328 -0.170 0.000 1.079 101 H CA 1.492 57.455 56.048 -0.142 0.000 1.322 101 H CB -0.184 29.556 29.762 -0.036 0.000 1.388 101 H HN 0.419 nan 8.280 nan 0.000 0.538 102 S N 0.365 115.958 115.700 -0.179 0.000 2.474 102 S HA -0.032 4.439 4.470 0.001 0.000 0.235 102 S C 2.180 176.673 174.600 -0.179 0.000 0.997 102 S CA 0.462 58.564 58.200 -0.164 0.000 0.949 102 S CB -0.528 62.650 63.200 -0.036 0.000 0.766 102 S HN 0.428 nan 8.310 nan 0.000 0.517 103 L N 0.938 122.015 121.223 -0.243 0.000 2.395 103 L HA 0.101 4.441 4.340 0.001 0.000 0.218 103 L C 0.600 177.350 176.870 -0.200 0.000 1.130 103 L CA 0.460 55.182 54.840 -0.198 0.000 0.826 103 L CB -0.785 41.120 42.059 -0.257 0.000 0.941 103 L HN 0.249 nan 8.230 nan 0.000 0.451 104 T N -0.765 113.621 114.554 -0.279 0.000 2.767 104 T HA 0.221 4.572 4.350 0.001 0.000 0.288 104 T C -0.619 174.026 174.700 -0.092 0.000 0.963 104 T CA -0.088 61.895 62.100 -0.194 0.000 1.019 104 T CB 0.625 69.343 68.868 -0.249 0.000 0.923 104 T HN 0.175 nan 8.240 nan 0.000 0.468 105 H N 2.617 121.640 119.070 -0.078 0.000 2.761 105 H HA 0.270 4.827 4.556 0.001 0.000 0.263 105 H C 0.003 175.340 175.328 0.016 0.000 1.292 105 H CA -0.836 55.212 56.048 -0.001 0.000 1.540 105 H CB 0.532 30.338 29.762 0.075 0.000 1.569 105 H HN 0.723 nan 8.280 nan 0.000 0.510 106 E N 4.715 125.001 120.200 0.144 0.000 2.413 106 E HA 0.059 4.409 4.350 0.001 0.000 0.263 106 E C -2.027 174.531 176.600 -0.070 0.000 1.015 106 E CA -1.692 54.719 56.400 0.019 0.000 0.916 106 E CB 1.086 30.776 29.700 -0.016 0.000 0.947 106 E HN 0.383 nan 8.360 nan 0.000 0.440 107 P HA 0.061 nan 4.420 nan 0.000 0.254 107 P C -0.094 177.026 177.300 -0.300 0.000 1.494 107 P CA 0.060 62.993 63.100 -0.279 0.000 0.961 107 P CB 0.156 31.708 31.700 -0.246 0.000 1.493 108 H N -0.028 119.053 119.070 0.018 0.000 2.399 108 H HA 0.092 4.648 4.556 0.000 0.000 0.300 108 H C 1.010 176.328 175.328 -0.016 0.000 1.048 108 H CA 1.349 57.382 56.048 -0.025 0.000 1.370 108 H CB -0.025 29.672 29.762 -0.110 0.000 1.428 108 H HN 0.262 nan 8.280 nan 0.000 0.534 109 T N -1.482 113.133 114.554 0.102 0.000 2.903 109 T HA 0.556 4.906 4.350 0.001 0.000 0.299 109 T C -0.697 174.001 174.700 -0.003 0.000 1.093 109 T CA -1.086 61.040 62.100 0.042 0.000 1.002 109 T CB 3.472 72.363 68.868 0.039 0.000 1.127 109 T HN 0.091 nan 8.240 nan 0.000 0.488 110 K N 1.127 121.499 120.400 -0.047 0.000 2.507 110 K HA 0.593 4.913 4.320 0.001 0.000 0.251 110 K C 0.176 176.682 176.600 -0.157 0.000 0.943 110 K CA -0.769 55.464 56.287 -0.090 0.000 0.794 110 K CB 1.568 34.031 32.500 -0.062 0.000 1.188 110 K HN 1.000 nan 8.250 nan 0.000 0.428 111 G N 4.679 113.329 108.800 -0.251 0.000 2.361 111 G HA2 0.345 4.305 3.960 0.001 0.000 0.260 111 G HA3 0.345 4.305 3.960 0.001 0.000 0.260 111 G C -0.302 174.523 174.900 -0.125 0.000 1.261 111 G CA -0.325 44.533 45.100 -0.403 0.000 0.897 111 G HN 0.554 nan 8.290 nan 0.000 0.499 112 I N 4.688 125.253 120.570 -0.008 0.000 2.418 112 I HA 0.284 4.454 4.170 0.001 0.000 0.287 112 I C -2.111 174.222 176.117 0.361 0.000 1.008 112 I CA -2.440 58.920 61.300 0.101 0.000 1.104 112 I CB 2.956 40.771 38.000 -0.309 0.000 1.264 112 I HN 0.315 nan 8.210 nan 0.000 0.438 113 P HA 0.106 nan 4.420 nan 0.000 0.275 113 P C -1.419 175.965 177.300 0.141 0.000 1.227 113 P CA 0.034 63.135 63.100 0.002 0.000 0.781 113 P CB 0.368 31.907 31.700 -0.269 0.000 0.906 114 Y N -0.169 120.164 120.300 0.055 0.000 2.387 114 Y HA 0.505 5.056 4.550 0.001 0.000 0.330 114 Y C -0.071 175.694 175.900 -0.226 0.000 1.133 114 Y CA -1.566 56.494 58.100 -0.066 0.000 1.152 114 Y CB 0.624 38.974 38.460 -0.182 0.000 1.215 114 Y HN 0.335 nan 8.280 nan 0.000 0.466 115 N N 4.695 123.422 118.700 0.046 0.000 2.485 115 N HA 0.300 5.041 4.740 0.001 0.000 0.243 115 N C -1.991 173.470 175.510 -0.082 0.000 0.987 115 N CA -2.289 50.740 53.050 -0.035 0.000 0.940 115 N CB 1.155 39.647 38.487 0.010 0.000 1.122 115 N HN 0.490 nan 8.380 nan 0.000 0.509 116 P HA -0.090 nan 4.420 nan 0.000 0.234 116 P C 0.058 177.361 177.300 0.004 0.000 1.167 116 P CA 1.056 63.957 63.100 -0.332 0.000 0.763 116 P CB 0.309 31.557 31.700 -0.753 0.000 0.835 117 E N -0.275 119.940 120.200 0.025 0.000 2.442 117 E HA 0.042 4.393 4.350 0.001 0.000 0.195 117 E C 0.435 177.078 176.600 0.072 0.000 1.030 117 E CA 0.279 56.712 56.400 0.055 0.000 0.869 117 E CB 0.262 29.984 29.700 0.036 0.000 0.857 117 E HN 0.493 nan 8.360 nan 0.000 0.505 118 E N 0.212 120.470 120.200 0.097 0.000 2.299 118 E HA 0.289 4.640 4.350 0.001 0.000 0.260 118 E C -0.823 175.860 176.600 0.138 0.000 0.944 118 E CA -0.560 55.897 56.400 0.095 0.000 0.815 118 E CB 1.894 31.640 29.700 0.076 0.000 1.252 118 E HN -0.181 nan 8.360 nan 0.000 0.418 119 T N 1.548 116.147 114.554 0.076 0.000 2.806 119 T HA 0.329 4.680 4.350 0.001 0.000 0.290 119 T C -0.695 174.032 174.700 0.044 0.000 0.966 119 T CA -0.486 61.633 62.100 0.032 0.000 1.060 119 T CB 0.360 69.217 68.868 -0.019 0.000 0.927 119 T HN 0.134 nan 8.240 nan 0.000 0.485 120 L N 3.673 124.914 121.223 0.030 0.000 2.295 120 L HA 0.580 4.921 4.340 0.001 0.000 0.285 120 L C -0.301 176.525 176.870 -0.072 0.000 1.035 120 L CA -0.553 54.302 54.840 0.025 0.000 0.806 120 L CB 1.641 43.759 42.059 0.099 0.000 1.214 120 L HN 0.488 nan 8.230 nan 0.000 0.426 121 Q N 4.432 124.198 119.800 -0.056 0.000 2.278 121 Q HA 0.630 4.971 4.340 0.001 0.000 0.257 121 Q C -1.476 174.455 176.000 -0.115 0.000 0.928 121 Q CA 0.139 55.891 55.803 -0.084 0.000 0.932 121 Q CB 1.051 29.756 28.738 -0.055 0.000 1.221 121 Q HN 0.664 nan 8.270 nan 0.000 0.434 122 I N 4.658 125.138 120.570 -0.149 0.000 2.476 122 I HA 0.482 4.652 4.170 0.001 0.000 0.281 122 I C 0.820 176.737 176.117 -0.334 0.000 1.040 122 I CA -0.479 60.731 61.300 -0.150 0.000 1.094 122 I CB 1.204 39.105 38.000 -0.165 0.000 1.219 122 I HN 0.898 nan 8.210 nan 0.000 0.450 123 G N 8.140 116.653 108.800 -0.478 0.000 2.651 123 G HA2 -0.262 3.699 3.960 0.001 0.000 0.315 123 G HA3 -0.262 3.699 3.960 0.001 0.000 0.315 123 G C -1.562 173.005 174.900 -0.555 0.000 1.258 123 G CA 0.407 44.979 45.100 -0.880 0.000 1.002 123 G HN 0.500 nan 8.290 nan 0.000 0.551 124 P HA 0.236 nan 4.420 nan 0.000 0.249 124 P C 0.098 177.028 177.300 -0.617 0.000 1.229 124 P CA 0.410 63.188 63.100 -0.536 0.000 0.788 124 P CB 0.011 31.409 31.700 -0.503 0.000 1.072 125 F N 0.424 120.176 119.950 -0.330 0.000 2.394 125 F HA 0.322 4.850 4.527 0.001 0.000 0.340 125 F C 1.082 176.726 175.800 -0.260 0.000 1.105 125 F CA -0.324 57.508 58.000 -0.279 0.000 1.124 125 F CB 1.060 39.905 39.000 -0.259 0.000 1.145 125 F HN -0.294 nan 8.300 nan 0.000 0.505 126 S N 3.954 119.625 115.700 -0.048 0.000 2.472 126 S HA 0.734 5.205 4.470 0.001 0.000 0.303 126 S C -0.567 173.929 174.600 -0.173 0.000 1.099 126 S CA -0.613 57.520 58.200 -0.113 0.000 1.077 126 S CB 0.995 64.125 63.200 -0.117 0.000 1.031 126 S HN 0.373 nan 8.310 nan 0.000 0.487 127 I N 2.668 123.088 120.570 -0.250 0.000 2.499 127 I HA 0.411 4.582 4.170 0.001 0.000 0.288 127 I C -0.030 175.760 176.117 -0.545 0.000 1.048 127 I CA -0.480 60.548 61.300 -0.453 0.000 1.062 127 I CB 2.131 39.772 38.000 -0.599 0.000 1.238 127 I HN 0.652 nan 8.210 nan 0.000 0.426 128 S N 4.762 120.142 115.700 -0.534 0.000 2.648 128 S HA 0.809 5.280 4.470 0.001 0.000 0.305 128 S C -0.929 173.412 174.600 -0.433 0.000 1.094 128 S CA -0.652 57.327 58.200 -0.368 0.000 0.983 128 S CB 1.882 65.034 63.200 -0.079 0.000 1.101 128 S HN 0.335 nan 8.310 nan 0.000 0.514 129 F N 0.006 120.027 119.950 0.118 0.000 2.577 129 F HA 0.739 5.267 4.527 0.001 0.000 0.318 129 F C -0.643 175.044 175.800 -0.188 0.000 1.065 129 F CA -1.045 56.968 58.000 0.023 0.000 0.929 129 F CB 1.997 40.903 39.000 -0.157 0.000 1.237 129 F HN 0.575 nan 8.300 nan 0.000 0.468 130 L N 2.725 123.762 121.223 -0.310 0.000 2.406 130 L HA 0.465 4.806 4.340 0.001 0.000 0.272 130 L C -0.630 176.056 176.870 -0.307 0.000 0.980 130 L CA -0.672 53.784 54.840 -0.640 0.000 0.831 130 L CB 1.565 42.621 42.059 -1.671 0.000 1.253 130 L HN 0.558 nan 8.230 nan 0.000 0.406 131 K N 2.954 123.231 120.400 -0.204 0.000 2.416 131 K HA 0.296 4.617 4.320 0.001 0.000 0.283 131 K C -0.049 176.225 176.600 -0.544 0.000 1.037 131 K CA 0.237 56.228 56.287 -0.493 0.000 0.995 131 K CB 0.391 32.659 32.500 -0.387 0.000 0.938 131 K HN 0.842 nan 8.250 nan 0.000 0.475 132 T N -0.636 113.565 114.554 -0.590 0.000 2.897 132 T HA 0.350 4.701 4.350 0.001 0.000 0.278 132 T C -0.115 174.380 174.700 -0.342 0.000 0.981 132 T CA -0.991 60.852 62.100 -0.429 0.000 0.973 132 T CB 1.324 69.984 68.868 -0.346 0.000 1.092 132 T HN 0.171 nan 8.240 nan 0.000 0.543 133 V N 2.372 122.161 119.914 -0.208 0.000 2.328 133 V HA 0.579 4.699 4.120 0.001 0.000 0.278 133 V C -0.562 175.492 176.094 -0.066 0.000 1.021 133 V CA -0.322 61.892 62.300 -0.144 0.000 0.838 133 V CB -0.083 31.681 31.823 -0.098 0.000 0.999 133 V HN 1.099 nan 8.190 nan 0.000 0.447 134 H N 5.313 124.237 119.070 -0.243 0.000 3.037 134 H HA 0.414 4.971 4.556 0.001 0.000 0.336 134 H C -2.394 172.823 175.328 -0.185 0.000 1.323 134 H CA -1.023 54.879 56.048 -0.244 0.000 1.159 134 H CB 2.541 32.091 29.762 -0.353 0.000 1.882 134 H HN 0.247 nan 8.280 nan 0.000 0.535 135 P HA -0.049 nan 4.420 nan 0.000 0.223 135 P C -0.400 176.803 177.300 -0.162 0.000 1.144 135 P CA 1.359 64.315 63.100 -0.240 0.000 0.783 135 P CB 0.189 31.773 31.700 -0.192 0.000 0.771 136 V N -6.448 113.336 119.914 -0.217 0.000 3.074 136 V HA 0.503 4.623 4.120 0.001 0.000 0.314 136 V C -0.160 175.826 176.094 -0.180 0.000 1.117 136 V CA -0.991 61.221 62.300 -0.147 0.000 1.014 136 V CB 1.183 32.912 31.823 -0.157 0.000 1.057 136 V HN -0.316 nan 8.190 nan 0.000 0.438 137 T N 1.795 116.235 114.554 -0.189 0.000 2.908 137 T HA 0.334 4.685 4.350 0.001 0.000 0.301 137 T C -0.246 174.163 174.700 -0.485 0.000 1.019 137 T CA 0.540 62.351 62.100 -0.482 0.000 1.152 137 T CB 0.050 68.508 68.868 -0.683 0.000 0.966 137 T HN 1.176 nan 8.240 nan 0.000 0.540 138 C N 4.551 123.361 119.300 -0.817 0.000 2.985 138 C HA 0.723 5.184 4.460 0.001 0.000 0.332 138 C C -1.902 172.523 174.990 -0.941 0.000 1.164 138 C CA -1.122 57.508 59.018 -0.645 0.000 1.347 138 C CB 0.322 27.633 27.740 -0.716 0.000 1.764 138 C HN 0.837 nan 8.230 nan 0.000 0.489 139 F N 3.860 123.739 119.950 -0.118 0.000 2.518 139 F HA 0.673 5.200 4.527 0.001 0.000 0.323 139 F C 0.775 176.561 175.800 -0.023 0.000 1.129 139 F CA -0.094 57.870 58.000 -0.059 0.000 0.920 139 F CB 1.557 40.624 39.000 0.113 0.000 1.160 139 F HN 0.894 nan 8.300 nan 0.000 0.440 143 I N 4.049 124.459 120.570 -0.267 0.000 2.339 143 I HA 0.358 4.529 4.170 0.001 0.000 0.290 143 I C 0.143 176.200 176.117 -0.100 0.000 0.994 143 I CA -0.610 60.538 61.300 -0.253 0.000 1.191 143 I CB 2.116 39.851 38.000 -0.443 0.000 1.343 143 I HN 0.601 nan 8.210 nan 0.000 0.458 144 T N 2.937 117.455 114.554 -0.060 0.000 2.876 144 T HA 0.918 5.268 4.350 0.001 0.000 0.289 144 T C -0.702 173.970 174.700 -0.047 0.000 1.014 144 T CA -0.816 61.262 62.100 -0.037 0.000 0.986 144 T CB 2.186 70.997 68.868 -0.095 0.000 1.021 144 T HN 0.750 nan 8.240 nan 0.000 0.458 145 A N 1.366 124.109 122.820 -0.129 0.000 2.566 145 A HA 0.907 5.228 4.320 0.001 0.000 0.297 145 A C 0.641 178.001 177.584 -0.373 0.000 1.059 145 A CA 0.020 51.788 52.037 -0.448 0.000 0.691 145 A CB 0.888 19.313 19.000 -0.957 0.000 1.282 145 A HN 2.361 nan 8.150 nan 0.000 0.401 146 G N 1.680 110.279 108.800 -0.335 0.000 2.611 146 G HA2 -0.282 3.678 3.960 0.001 0.000 0.301 146 G HA3 -0.282 3.678 3.960 0.001 0.000 0.301 146 G C 0.258 175.124 174.900 -0.056 0.000 1.233 146 G CA 0.610 45.654 45.100 -0.093 0.000 0.993 146 G HN 1.165 nan 8.290 nan 0.000 0.553 147 N N 2.419 121.116 118.700 -0.005 0.000 2.321 147 N HA 0.232 4.972 4.740 0.001 0.000 0.242 147 N C -0.676 174.856 175.510 0.037 0.000 1.141 147 N CA 0.207 53.258 53.050 0.001 0.000 0.864 147 N CB 0.235 38.723 38.487 0.002 0.000 1.100 147 N HN 0.460 nan 8.380 nan 0.000 0.510 148 D N 0.588 121.026 120.400 0.062 0.000 2.163 148 D HA 0.393 5.033 4.640 0.001 0.000 0.248 148 D C 0.266 176.625 176.300 0.097 0.000 1.035 148 D CA -0.146 53.943 54.000 0.147 0.000 0.872 148 D CB 2.208 43.175 40.800 0.278 0.000 1.183 148 D HN 0.011 nan 8.370 nan 0.000 0.445 149 I N 1.297 121.918 120.570 0.085 0.000 2.447 149 I HA 0.260 4.430 4.170 0.001 0.000 0.287 149 I C -0.603 175.499 176.117 -0.026 0.000 1.023 149 I CA -0.896 60.402 61.300 -0.004 0.000 1.083 149 I CB 2.138 40.097 38.000 -0.068 0.000 1.245 149 I HN -0.106 nan 8.210 nan 0.000 0.434 150 V N 6.948 126.846 119.914 -0.027 0.000 2.487 150 V HA 0.429 4.550 4.120 0.001 0.000 0.298 150 V C -0.140 175.929 176.094 -0.041 0.000 1.028 150 V CA -0.723 61.550 62.300 -0.046 0.000 0.860 150 V CB 2.243 34.132 31.823 0.110 0.000 0.991 150 V HN 0.390 nan 8.190 nan 0.000 0.427 151 V N 5.109 125.022 119.914 -0.002 0.000 2.435 151 V HA 0.401 4.521 4.120 0.001 0.000 0.290 151 V C -0.941 175.340 176.094 0.311 0.000 1.030 151 V CA -0.706 61.644 62.300 0.082 0.000 0.881 151 V CB 1.632 33.439 31.823 -0.027 0.000 0.983 151 V HN 0.763 nan 8.190 nan 0.000 0.445 152 Y N 3.970 124.353 120.300 0.140 0.000 2.328 152 Y HA 0.361 4.912 4.550 0.001 0.000 0.337 152 Y C 1.344 177.381 175.900 0.229 0.000 0.966 152 Y CA -0.857 57.300 58.100 0.095 0.000 1.136 152 Y CB 2.038 40.506 38.460 0.013 0.000 1.170 152 Y HN 0.706 nan 8.280 nan 0.000 0.470 153 S N 5.174 120.822 115.700 -0.087 0.000 2.474 153 S HA 0.205 4.676 4.470 0.001 0.000 0.235 153 S C 1.393 175.786 174.600 -0.345 0.000 0.997 153 S CA 0.352 58.538 58.200 -0.025 0.000 0.949 153 S CB -0.712 62.343 63.200 -0.242 0.000 0.766 153 S HN 1.514 nan 8.310 nan 0.000 0.517 154 A N 1.552 123.703 122.820 -1.114 0.000 5.695 154 A HA -0.216 4.104 4.320 0.001 0.000 0.297 154 A C -0.357 176.947 177.584 -0.467 0.000 1.947 154 A CA 1.375 52.910 52.037 -0.836 0.000 0.717 154 A CB -1.891 16.820 19.000 -0.483 0.000 1.252 154 A HN 0.581 nan 8.150 nan 0.000 0.378 155 D N 0.070 120.129 120.400 -0.568 0.000 2.256 155 D HA 0.735 5.375 4.640 0.001 0.000 0.246 155 D C -0.359 175.613 176.300 -0.547 0.000 1.042 155 D CA 0.812 54.429 54.000 -0.637 0.000 0.841 155 D CB 1.613 41.719 40.800 -1.156 0.000 1.223 155 D HN 0.913 nan 8.370 nan 0.000 0.470 156 S N 0.034 115.598 115.700 -0.227 0.000 2.565 156 S HA 0.466 4.937 4.470 0.001 0.000 0.274 156 S C -0.984 173.630 174.600 0.023 0.000 1.144 156 S CA -0.748 57.411 58.200 -0.068 0.000 0.849 156 S CB 0.738 64.001 63.200 0.105 0.000 1.103 156 S HN 0.367 nan 8.310 nan 0.000 0.455 157 S N 2.217 117.941 115.700 0.040 0.000 2.645 157 S HA 0.520 4.991 4.470 0.001 0.000 0.266 157 S C -0.334 174.340 174.600 0.123 0.000 1.258 157 S CA -0.495 57.752 58.200 0.078 0.000 0.990 157 S CB 0.231 63.465 63.200 0.057 0.000 0.967 157 S HN 0.797 nan 8.310 nan 0.000 0.556 158 Y N 1.997 122.321 120.300 0.040 0.000 2.632 158 Y HA 0.389 4.939 4.550 0.001 0.000 0.329 158 Y C -0.001 175.955 175.900 0.093 0.000 1.174 158 Y CA -0.216 57.924 58.100 0.066 0.000 1.469 158 Y CB -0.055 38.423 38.460 0.030 0.000 1.242 158 Y HN 0.634 nan 8.280 nan 0.000 0.540 159 I N 6.047 126.311 120.570 -0.509 0.000 2.619 159 I HA 0.435 4.606 4.170 0.001 0.000 0.292 159 I C -2.368 173.357 176.117 -0.655 0.000 1.100 159 I CA -2.646 58.392 61.300 -0.437 0.000 1.043 159 I CB 2.498 40.360 38.000 -0.229 0.000 1.239 159 I HN 0.294 nan 8.210 nan 0.000 0.420 160 P HA -0.092 nan 4.420 nan 0.000 0.225 160 P C 0.908 178.124 177.300 -0.139 0.000 1.148 160 P CA 1.150 64.129 63.100 -0.201 0.000 0.779 160 P CB 0.300 31.993 31.700 -0.012 0.000 0.780 161 E N -0.792 119.294 120.200 -0.190 0.000 2.209 161 E HA -0.149 4.202 4.350 0.001 0.000 0.196 161 E C 1.546 178.024 176.600 -0.203 0.000 0.993 161 E CA 0.908 57.185 56.400 -0.205 0.000 0.819 161 E CB -1.056 28.467 29.700 -0.295 0.000 0.745 161 E HN 0.241 nan 8.360 nan 0.000 0.477 162 F N 0.082 119.912 119.950 -0.200 0.000 2.202 162 F HA -0.152 4.376 4.527 0.001 0.000 0.301 162 F C 1.813 177.553 175.800 -0.100 0.000 1.082 162 F CA 0.874 58.797 58.000 -0.129 0.000 1.313 162 F CB -0.238 38.665 39.000 -0.161 0.000 1.024 162 F HN 0.044 nan 8.300 nan 0.000 0.495 163 I N 0.523 121.137 120.570 0.073 0.000 2.113 163 I HA -0.239 3.932 4.170 0.001 0.000 0.238 163 I C -0.340 175.776 176.117 -0.003 0.000 1.070 163 I CA 1.368 62.681 61.300 0.021 0.000 1.332 163 I CB -1.768 36.252 38.000 0.033 0.000 1.044 163 I HN -0.004 nan 8.210 nan 0.000 0.402 164 P HA -0.188 nan 4.420 nan 0.000 0.221 164 P C 1.733 179.043 177.300 0.018 0.000 1.150 164 P CA 1.437 64.538 63.100 0.002 0.000 0.800 164 P CB -0.196 31.507 31.700 0.005 0.000 0.787 165 F N 1.405 121.281 119.950 -0.124 0.000 2.186 165 F HA -0.085 4.442 4.527 0.001 0.000 0.299 165 F C 1.617 177.329 175.800 -0.147 0.000 1.090 165 F CA 1.601 59.518 58.000 -0.139 0.000 1.307 165 F CB -0.832 38.056 39.000 -0.188 0.000 1.019 165 F HN -0.149 nan 8.300 nan 0.000 0.489 166 T N -0.506 113.964 114.554 -0.141 0.000 3.107 166 T HA 0.017 4.368 4.350 0.001 0.000 0.249 166 T C 0.457 174.980 174.700 -0.294 0.000 1.096 166 T CA -0.266 61.623 62.100 -0.352 0.000 1.012 166 T CB -0.207 68.301 68.868 -0.601 0.000 0.977 166 T HN -0.131 nan 8.240 nan 0.000 0.527 167 K N 3.089 123.374 120.400 -0.191 0.000 2.477 167 K HA -0.108 4.213 4.320 0.001 0.000 0.275 167 K C 0.205 176.729 176.600 -0.127 0.000 1.054 167 K CA 0.456 56.664 56.287 -0.131 0.000 1.135 167 K CB -0.548 31.898 32.500 -0.089 0.000 0.854 167 K HN 0.091 nan 8.250 nan 0.000 0.484 168 D N 1.022 121.369 120.400 -0.088 0.000 3.012 168 D HA -0.236 4.405 4.640 0.001 0.000 0.222 168 D C -0.531 175.735 176.300 -0.057 0.000 1.167 168 D CA 1.298 55.268 54.000 -0.050 0.000 0.854 168 D CB -1.530 39.249 40.800 -0.035 0.000 1.107 168 D HN 0.716 nan 8.370 nan 0.000 0.421 169 A N 0.545 123.301 122.820 -0.106 0.000 2.540 169 A HA 0.038 4.358 4.320 0.001 0.000 0.239 169 A C 1.367 178.933 177.584 -0.031 0.000 1.061 169 A CA 0.452 52.429 52.037 -0.101 0.000 0.758 169 A CB 0.450 19.354 19.000 -0.160 0.000 0.991 169 A HN 0.067 nan 8.150 nan 0.000 0.502 170 D N -0.004 120.393 120.400 -0.005 0.000 2.178 170 D HA -0.012 4.629 4.640 0.001 0.000 0.202 170 D C 0.075 176.341 176.300 -0.056 0.000 0.974 170 D CA 1.393 55.440 54.000 0.079 0.000 0.841 170 D CB 0.090 41.042 40.800 0.253 0.000 0.953 170 D HN 0.357 nan 8.370 nan 0.000 0.478 171 L N -0.017 121.040 121.223 -0.278 0.000 2.470 171 L HA 0.354 4.695 4.340 0.001 0.000 0.268 171 L C -1.888 174.896 176.870 -0.143 0.000 0.964 171 L CA -0.815 53.777 54.840 -0.412 0.000 0.839 171 L CB 2.254 43.637 42.059 -1.127 0.000 1.276 171 L HN -0.293 nan 8.230 nan 0.000 0.403 172 F N 6.600 126.405 119.950 -0.242 0.000 2.347 172 F HA 0.579 5.106 4.527 0.001 0.000 0.366 172 F C -0.642 175.048 175.800 -0.184 0.000 1.107 172 F CA -1.502 56.385 58.000 -0.188 0.000 1.058 172 F CB 0.732 39.616 39.000 -0.194 0.000 1.236 172 F HN 0.327 nan 8.300 nan 0.000 0.456 173 I N 6.724 127.210 120.570 -0.140 0.000 2.291 173 I HA 0.180 4.350 4.170 0.001 0.000 0.292 173 I C -0.348 175.507 176.117 -0.436 0.000 1.064 173 I CA -0.235 60.896 61.300 -0.282 0.000 1.269 173 I CB 0.511 38.379 38.000 -0.220 0.000 1.418 173 I HN 0.527 nan 8.210 nan 0.000 0.485 174 C N 6.581 125.471 119.300 -0.684 0.000 2.441 174 C HA 0.396 4.856 4.460 0.001 0.000 0.318 174 C C 0.215 174.953 174.990 -0.419 0.000 1.222 174 C CA -0.634 57.897 59.018 -0.813 0.000 1.474 174 C CB 0.879 27.707 27.740 -1.520 0.000 2.125 174 C HN 0.908 nan 8.230 nan 0.000 0.479 175 E N 2.632 122.654 120.200 -0.297 0.000 2.442 175 E HA 0.184 4.535 4.350 0.001 0.000 0.262 175 E C -0.440 176.041 176.600 -0.200 0.000 1.004 175 E CA 0.012 56.309 56.400 -0.172 0.000 0.928 175 E CB 0.359 29.928 29.700 -0.219 0.000 0.937 175 E HN 0.614 nan 8.360 nan 0.000 0.446 176 C N 5.570 124.783 119.300 -0.145 0.000 3.493 176 C HA 0.351 4.812 4.460 0.001 0.000 0.228 176 C C -0.481 174.406 174.990 -0.171 0.000 1.227 176 C CA -0.754 58.162 59.018 -0.170 0.000 1.291 176 C CB -1.240 26.382 27.740 -0.197 0.000 1.820 176 C HN 0.829 nan 8.230 nan 0.000 0.547 180 A N 0.365 123.267 122.820 0.138 0.000 1.978 180 A HA -0.209 4.111 4.320 0.001 0.000 0.220 180 A C 1.603 179.235 177.584 0.080 0.000 1.170 180 A CA 2.219 54.307 52.037 0.085 0.000 0.636 180 A CB -1.010 18.055 19.000 0.109 0.000 0.810 180 A HN 0.868 nan 8.150 nan 0.000 0.448 181 H N -0.734 118.397 119.070 0.103 0.000 2.556 181 H HA 0.172 4.729 4.556 0.001 0.000 0.268 181 H C -0.142 175.232 175.328 0.077 0.000 0.996 181 H CA 0.529 56.619 56.048 0.071 0.000 1.157 181 H CB -0.161 29.631 29.762 0.050 0.000 1.355 181 H HN 0.582 nan 8.280 nan 0.000 0.597 182 Q N 1.352 121.013 119.800 -0.232 0.000 2.312 182 Q HA 0.177 4.517 4.340 0.001 0.000 0.263 182 Q C -0.356 175.626 176.000 -0.030 0.000 0.995 182 Q CA -0.790 54.929 55.803 -0.140 0.000 0.853 182 Q CB 2.558 31.186 28.738 -0.183 0.000 1.300 182 Q HN 0.221 nan 8.270 nan 0.000 0.448 183 E N 1.178 121.384 120.200 0.010 0.000 2.324 183 E HA 0.159 4.509 4.350 0.001 0.000 0.271 183 E C -0.651 175.972 176.600 0.038 0.000 1.028 183 E CA 0.144 56.559 56.400 0.025 0.000 0.890 183 E CB 1.315 31.035 29.700 0.032 0.000 1.004 183 E HN 0.826 nan 8.360 nan 0.000 0.431 184 A N 4.240 127.087 122.820 0.045 0.000 2.211 184 A HA 0.282 4.603 4.320 0.001 0.000 0.208 184 A C 1.764 179.397 177.584 0.082 0.000 1.250 184 A CA 0.758 52.842 52.037 0.078 0.000 0.935 184 A CB 0.028 19.073 19.000 0.075 0.000 0.982 184 A HN 0.618 nan 8.150 nan 0.000 0.490 185 A N 0.960 123.817 122.820 0.061 0.000 1.902 185 A HA -0.150 4.170 4.320 0.001 0.000 0.217 185 A C 1.979 179.579 177.584 0.028 0.000 1.181 185 A CA 1.802 53.871 52.037 0.053 0.000 0.623 185 A CB -0.458 18.575 19.000 0.055 0.000 0.818 185 A HN 0.420 nan 8.150 nan 0.000 0.443 186 K N -0.544 119.871 120.400 0.026 0.000 2.281 186 K HA -0.061 4.260 4.320 0.001 0.000 0.203 186 K C 1.775 178.372 176.600 -0.005 0.000 1.046 186 K CA 0.968 57.261 56.287 0.011 0.000 0.938 186 K CB -0.213 32.299 32.500 0.020 0.000 0.737 186 K HN 0.474 nan 8.250 nan 0.000 0.458 187 A N 0.154 122.978 122.820 0.008 0.000 2.275 187 A HA 0.212 4.532 4.320 0.001 0.000 0.212 187 A C 1.192 178.661 177.584 -0.192 0.000 1.201 187 A CA 0.650 52.672 52.037 -0.025 0.000 0.843 187 A CB -0.003 19.064 19.000 0.110 0.000 0.873 187 A HN 0.344 nan 8.150 nan 0.000 0.492 188 G N -0.500 108.225 108.800 -0.126 0.000 2.221 188 G HA2 -0.213 3.747 3.960 0.001 0.000 0.265 188 G HA3 -0.213 3.747 3.960 0.001 0.000 0.265 188 G C -0.005 174.800 174.900 -0.159 0.000 1.041 188 G CA 0.594 45.624 45.100 -0.117 0.000 0.807 188 G HN 0.667 nan 8.290 nan 0.000 0.502 192 S N -0.219 115.437 115.700 -0.074 0.000 2.383 192 S HA -0.186 4.285 4.470 0.001 0.000 0.229 192 S C 1.571 176.150 174.600 -0.036 0.000 1.030 192 S CA 2.170 60.331 58.200 -0.064 0.000 1.002 192 S CB -0.905 62.271 63.200 -0.041 0.000 0.829 192 S HN 0.639 nan 8.310 nan 0.000 0.467 193 T N 2.552 117.093 114.554 -0.023 0.000 2.684 193 T HA -0.118 4.233 4.350 0.001 0.000 0.267 193 T C 1.766 176.436 174.700 -0.050 0.000 1.036 193 T CA 1.817 63.903 62.100 -0.024 0.000 1.148 193 T CB -0.458 68.395 68.868 -0.025 0.000 0.863 193 T HN 0.620 nan 8.240 nan 0.000 0.436 194 E N 0.355 120.514 120.200 -0.068 0.000 2.051 194 E HA -0.080 4.271 4.350 0.001 0.000 0.192 194 E C 2.414 179.020 176.600 0.010 0.000 0.991 194 E CA 0.892 57.243 56.400 -0.082 0.000 0.799 194 E CB -0.267 29.410 29.700 -0.039 0.000 0.748 194 E HN 0.216 nan 8.360 nan 0.000 0.449 195 V N 1.441 121.339 119.914 -0.028 0.000 2.295 195 V HA -0.297 3.824 4.120 0.001 0.000 0.246 195 V C 2.339 178.408 176.094 -0.042 0.000 1.049 195 V CA 1.936 64.198 62.300 -0.062 0.000 1.024 195 V CB -0.785 30.942 31.823 -0.161 0.000 0.648 195 V HN 0.344 nan 8.190 nan 0.000 0.447 196 A N -0.380 122.415 122.820 -0.041 0.000 1.972 196 A HA -0.206 4.115 4.320 0.001 0.000 0.219 196 A C 2.457 180.046 177.584 0.008 0.000 1.169 196 A CA 2.177 54.204 52.037 -0.016 0.000 0.635 196 A CB -0.655 18.382 19.000 0.062 0.000 0.810 196 A HN 0.524 nan 8.150 nan 0.000 0.446 197 S N -0.143 115.568 115.700 0.019 0.000 2.382 197 S HA -0.104 4.367 4.470 0.001 0.000 0.228 197 S C 1.747 176.392 174.600 0.074 0.000 1.027 197 S CA 1.470 59.692 58.200 0.037 0.000 0.991 197 S CB -0.465 62.719 63.200 -0.027 0.000 0.823 197 S HN 0.587 nan 8.310 nan 0.000 0.469 198 I N 1.677 122.306 120.570 0.098 0.000 2.202 198 I HA -0.151 4.020 4.170 0.001 0.000 0.242 198 I C 2.746 178.821 176.117 -0.071 0.000 1.091 198 I CA 1.014 62.356 61.300 0.070 0.000 1.368 198 I CB -0.580 37.481 38.000 0.103 0.000 1.058 198 I HN 0.249 nan 8.210 nan 0.000 0.410 199 A N 0.936 123.665 122.820 -0.152 0.000 1.883 199 A HA -0.273 4.047 4.320 0.001 0.000 0.217 199 A C 2.424 179.794 177.584 -0.357 0.000 1.186 199 A CA 2.012 53.749 52.037 -0.500 0.000 0.624 199 A CB -0.576 17.715 19.000 -1.182 0.000 0.822 199 A HN 0.348 nan 8.150 nan 0.000 0.444 200 K N -0.601 119.773 120.400 -0.043 0.000 1.985 200 K HA -0.206 4.115 4.320 0.001 0.000 0.210 200 K C 1.466 178.141 176.600 0.124 0.000 1.047 200 K CA 1.815 58.257 56.287 0.257 0.000 0.932 200 K CB -0.336 32.313 32.500 0.248 0.000 0.716 200 K HN 0.353 nan 8.250 nan 0.000 0.439 201 D N 0.113 120.554 120.400 0.068 0.000 2.178 201 D HA -0.131 4.510 4.640 0.001 0.000 0.201 201 D C 1.420 177.733 176.300 0.021 0.000 0.980 201 D CA 1.263 55.294 54.000 0.053 0.000 0.842 201 D CB -0.044 40.795 40.800 0.066 0.000 0.948 201 D HN 0.371 nan 8.370 nan 0.000 0.472 202 A N 0.203 123.009 122.820 -0.023 0.000 2.275 202 A HA 0.027 4.348 4.320 0.001 0.000 0.212 202 A C 0.796 178.358 177.584 -0.038 0.000 1.201 202 A CA 0.271 52.268 52.037 -0.066 0.000 0.843 202 A CB -0.290 18.604 19.000 -0.175 0.000 0.873 202 A HN 0.156 nan 8.150 nan 0.000 0.492 203 N N -0.724 117.994 118.700 0.030 0.000 2.725 203 N HA -0.148 4.593 4.740 0.001 0.000 0.251 203 N C 0.003 175.565 175.510 0.086 0.000 1.031 203 N CA 0.816 53.922 53.050 0.093 0.000 0.720 203 N CB -2.190 36.333 38.487 0.061 0.000 0.930 203 N HN 0.970 nan 8.380 nan 0.000 0.543 204 V N -1.508 118.441 119.914 0.058 0.000 2.924 204 V HA 0.240 4.361 4.120 0.001 0.000 0.305 204 V C 1.483 177.722 176.094 0.241 0.000 1.073 204 V CA 0.270 62.605 62.300 0.057 0.000 1.098 204 V CB 1.217 33.007 31.823 -0.055 0.000 1.000 204 V HN 0.305 nan 8.190 nan 0.000 0.484 205 K N 1.441 121.954 120.400 0.188 0.000 2.211 205 K HA 0.268 4.589 4.320 0.001 0.000 0.201 205 K C 0.298 177.072 176.600 0.291 0.000 1.052 205 K CA 0.941 57.363 56.287 0.225 0.000 0.973 205 K CB 0.186 32.786 32.500 0.167 0.000 0.766 205 K HN 0.865 nan 8.250 nan 0.000 0.466 206 E N 0.603 120.951 120.200 0.247 0.000 2.321 206 E HA 0.258 4.609 4.350 0.001 0.000 0.278 206 E C -1.914 174.782 176.600 0.161 0.000 0.902 206 E CA -0.693 55.867 56.400 0.266 0.000 0.758 206 E CB 2.286 32.105 29.700 0.200 0.000 1.213 206 E HN -0.142 nan 8.360 nan 0.000 0.426 207 L N 3.723 125.058 121.223 0.187 0.000 2.313 207 L HA 0.502 4.842 4.340 0.001 0.000 0.283 207 L C -1.791 175.037 176.870 -0.070 0.000 1.013 207 L CA -0.766 54.074 54.840 0.000 0.000 0.816 207 L CB 1.272 43.292 42.059 -0.065 0.000 1.236 207 L HN 0.473 nan 8.230 nan 0.000 0.419 208 L N 6.089 127.196 121.223 -0.195 0.000 2.298 208 L HA 0.543 4.884 4.340 0.001 0.000 0.284 208 L C -1.211 175.483 176.870 -0.294 0.000 1.013 208 L CA -0.187 54.499 54.840 -0.256 0.000 0.824 208 L CB 1.210 43.102 42.059 -0.279 0.000 1.221 208 L HN 0.565 nan 8.230 nan 0.000 0.418 209 L N 5.069 126.134 121.223 -0.263 0.000 2.290 209 L HA 0.551 4.892 4.340 0.001 0.000 0.284 209 L C 0.467 177.215 176.870 -0.203 0.000 1.078 209 L CA -0.006 54.688 54.840 -0.243 0.000 0.815 209 L CB 1.223 43.157 42.059 -0.209 0.000 1.162 209 L HN 0.683 nan 8.230 nan 0.000 0.435 210 T N 0.286 114.759 114.554 -0.134 0.000 2.669 210 T HA 0.277 4.627 4.350 0.001 0.000 0.283 210 T C -0.157 174.605 174.700 0.103 0.000 1.019 210 T CA -0.310 61.792 62.100 0.002 0.000 1.039 210 T CB 0.796 69.736 68.868 0.121 0.000 1.374 210 T HN 0.764 nan 8.240 nan 0.000 0.523 211 H N 0.815 119.925 119.070 0.067 0.000 2.748 211 H HA -0.114 4.443 4.556 0.001 0.000 0.322 211 H C -0.674 174.624 175.328 -0.049 0.000 1.208 211 H CA 0.530 56.604 56.048 0.044 0.000 1.151 211 H CB -1.344 28.464 29.762 0.077 0.000 1.505 211 H HN 0.350 nan 8.280 nan 0.000 0.429 212 L N 1.935 123.120 121.223 -0.063 0.000 2.436 212 L HA 0.286 4.627 4.340 0.001 0.000 0.265 212 L C -1.413 175.422 176.870 -0.058 0.000 1.168 212 L CA -1.554 53.229 54.840 -0.095 0.000 0.815 212 L CB 0.451 42.389 42.059 -0.202 0.000 1.109 212 L HN 0.213 nan 8.230 nan 0.000 0.462 213 P HA 0.088 nan 4.420 nan 0.000 0.277 213 P C -0.532 176.735 177.300 -0.056 0.000 1.271 213 P CA -0.219 62.882 63.100 0.001 0.000 0.795 213 P CB 0.769 32.498 31.700 0.048 0.000 1.101 214 H N -1.705 117.449 119.070 0.140 0.000 2.592 214 H HA 0.179 4.736 4.556 0.001 0.000 0.279 214 H C 0.441 175.847 175.328 0.131 0.000 1.089 214 H CA 0.159 56.243 56.048 0.061 0.000 1.150 214 H CB 0.298 30.041 29.762 -0.030 0.000 1.575 214 H HN 0.469 nan 8.280 nan 0.000 0.547 215 T N -2.347 112.373 114.554 0.277 0.000 2.930 215 T HA 0.598 4.948 4.350 0.001 0.000 0.290 215 T C 0.781 175.632 174.700 0.251 0.000 1.052 215 T CA -0.193 62.045 62.100 0.230 0.000 1.017 215 T CB 3.025 72.019 68.868 0.210 0.000 1.137 215 T HN 0.371 nan 8.240 nan 0.000 0.511 216 G N 1.662 110.527 108.800 0.108 0.000 2.645 216 G HA2 -0.160 3.801 3.960 0.001 0.000 0.246 216 G HA3 -0.160 3.801 3.960 0.001 0.000 0.246 216 G C -0.474 174.504 174.900 0.129 0.000 1.322 216 G CA -0.097 45.005 45.100 0.003 0.000 0.898 216 G HN 1.181 nan 8.290 nan 0.000 0.573 217 N N 1.092 119.860 118.700 0.114 0.000 2.501 217 N HA 0.571 5.312 4.740 0.001 0.000 0.245 217 N C -1.134 174.553 175.510 0.296 0.000 0.974 217 N CA -2.272 50.881 53.050 0.171 0.000 0.941 217 N CB 1.758 40.300 38.487 0.092 0.000 1.122 217 N HN 0.072 nan 8.380 nan 0.000 0.507 218 P HA -0.057 nan 4.420 nan 0.000 0.221 218 P C 0.832 178.187 177.300 0.092 0.000 1.145 218 P CA 0.858 64.064 63.100 0.177 0.000 0.795 218 P CB 0.242 31.990 31.700 0.080 0.000 0.775 219 A N 0.187 123.055 122.820 0.079 0.000 2.032 219 A HA -0.242 4.079 4.320 0.001 0.000 0.221 219 A C 1.831 179.452 177.584 0.062 0.000 1.165 219 A CA 2.015 54.073 52.037 0.035 0.000 0.645 219 A CB -1.334 17.680 19.000 0.023 0.000 0.807 219 A HN 0.114 nan 8.150 nan 0.000 0.453 220 D N -0.009 120.474 120.400 0.138 0.000 2.218 220 D HA -0.101 4.540 4.640 0.001 0.000 0.204 220 D C 1.755 178.151 176.300 0.160 0.000 0.976 220 D CA 0.748 54.843 54.000 0.160 0.000 0.853 220 D CB -0.317 40.611 40.800 0.212 0.000 0.939 220 D HN 0.517 nan 8.370 nan 0.000 0.481 221 L N 0.018 121.316 121.223 0.124 0.000 2.131 221 L HA -0.137 4.204 4.340 0.001 0.000 0.210 221 L C 2.384 179.247 176.870 -0.011 0.000 1.092 221 L CA 0.525 55.368 54.840 0.006 0.000 0.759 221 L CB -0.307 41.668 42.059 -0.140 0.000 0.903 221 L HN -0.030 nan 8.230 nan 0.000 0.435 222 V N -0.649 119.255 119.914 -0.017 0.000 2.307 222 V HA -0.258 3.863 4.120 0.001 0.000 0.245 222 V C 2.554 178.647 176.094 -0.002 0.000 1.045 222 V CA 2.303 64.586 62.300 -0.028 0.000 1.024 222 V CB -0.802 30.989 31.823 -0.052 0.000 0.651 222 V HN 0.469 nan 8.190 nan 0.000 0.449 223 T N -0.050 114.512 114.554 0.014 0.000 2.665 223 T HA -0.264 4.087 4.350 0.001 0.000 0.268 223 T C 1.795 176.515 174.700 0.033 0.000 1.035 223 T CA 2.012 64.125 62.100 0.021 0.000 1.151 223 T CB -0.315 68.571 68.868 0.031 0.000 0.862 223 T HN 0.599 nan 8.240 nan 0.000 0.438 224 E N 1.072 121.303 120.200 0.051 0.000 2.077 224 E HA -0.050 4.300 4.350 0.001 0.000 0.193 224 E C 2.565 179.191 176.600 0.043 0.000 0.989 224 E CA 1.007 57.441 56.400 0.057 0.000 0.800 224 E CB -0.265 29.485 29.700 0.084 0.000 0.746 224 E HN 0.498 nan 8.360 nan 0.000 0.452 225 A N 1.619 124.460 122.820 0.035 0.000 1.933 225 A HA -0.181 4.139 4.320 0.001 0.000 0.218 225 A C 1.903 179.540 177.584 0.089 0.000 1.175 225 A CA 1.146 53.215 52.037 0.053 0.000 0.628 225 A CB -0.211 18.811 19.000 0.036 0.000 0.814 225 A HN -0.007 nan 8.150 nan 0.000 0.444 226 K N -0.225 120.207 120.400 0.055 0.000 2.280 226 K HA -0.118 4.202 4.320 0.001 0.000 0.202 226 K C 1.805 178.418 176.600 0.023 0.000 1.047 226 K CA 0.887 57.192 56.287 0.031 0.000 0.942 226 K CB -0.159 32.337 32.500 -0.007 0.000 0.739 226 K HN 0.504 nan 8.250 nan 0.000 0.457 227 Q N 0.099 119.918 119.800 0.032 0.000 2.226 227 Q HA -0.039 4.302 4.340 0.001 0.000 0.204 227 Q C 1.989 178.011 176.000 0.037 0.000 0.975 227 Q CA 1.119 56.939 55.803 0.027 0.000 0.866 227 Q CB -0.035 28.720 28.738 0.028 0.000 0.915 227 Q HN 0.401 nan 8.270 nan 0.000 0.440 228 I N -1.915 118.695 120.570 0.067 0.000 3.565 228 I HA 0.048 4.219 4.170 0.001 0.000 0.287 228 I C 0.193 176.403 176.117 0.155 0.000 1.193 228 I CA -0.054 61.300 61.300 0.089 0.000 1.402 228 I CB 0.564 38.614 38.000 0.083 0.000 1.284 228 I HN -0.064 nan 8.210 nan 0.000 0.454 229 F N 1.335 121.289 119.950 0.005 0.000 2.427 229 F HA 0.288 4.815 4.527 0.001 0.000 0.346 229 F C 1.234 177.039 175.800 0.009 0.000 1.120 229 F CA -1.160 56.848 58.000 0.013 0.000 1.033 229 F CB 1.281 40.294 39.000 0.021 0.000 1.126 229 F HN -0.060 nan 8.300 nan 0.000 0.462 230 S N 2.775 118.138 115.700 -0.561 0.000 2.575 230 S HA 0.315 4.786 4.470 0.001 0.000 0.215 230 S C 0.973 175.191 174.600 -0.637 0.000 0.966 230 S CA 0.055 57.983 58.200 -0.453 0.000 0.911 230 S CB -0.463 62.595 63.200 -0.237 0.000 0.780 230 S HN 0.769 nan 8.310 nan 0.000 0.514 231 G N 0.762 108.731 108.800 -1.384 0.000 2.508 231 G HA2 0.244 4.205 3.960 0.001 0.000 0.278 231 G HA3 0.244 4.205 3.960 0.001 0.000 0.278 231 G C -0.589 174.129 174.900 -0.304 0.000 1.389 231 G CA -0.613 43.996 45.100 -0.818 0.000 1.050 231 G HN 0.455 nan 8.290 nan 0.000 0.522 232 H N -0.399 118.663 119.070 -0.013 0.000 2.803 232 H HA 0.289 4.846 4.556 0.001 0.000 0.330 232 H C -0.428 175.013 175.328 0.188 0.000 1.057 232 H CA 0.467 56.566 56.048 0.084 0.000 1.458 232 H CB 0.375 30.207 29.762 0.117 0.000 1.470 232 H HN 0.105 nan 8.280 nan 0.000 0.560 233 I N 4.239 124.708 120.570 -0.169 0.000 2.533 233 I HA 0.171 4.342 4.170 0.001 0.000 0.290 233 I C -0.340 175.672 176.117 -0.175 0.000 1.056 233 I CA -0.498 60.778 61.300 -0.039 0.000 1.057 233 I CB 2.366 40.381 38.000 0.026 0.000 1.240 233 I HN 0.459 nan 8.210 nan 0.000 0.423 234 T N 5.735 120.221 114.554 -0.114 0.000 2.912 234 T HA 0.468 4.819 4.350 0.001 0.000 0.299 234 T C -0.834 173.721 174.700 -0.242 0.000 1.052 234 T CA -0.509 61.486 62.100 -0.174 0.000 0.996 234 T CB 2.197 70.953 68.868 -0.187 0.000 1.070 234 T HN 0.222 nan 8.240 nan 0.000 0.465 235 L N 3.042 124.120 121.223 -0.242 0.000 2.305 235 L HA 0.711 5.051 4.340 0.001 0.000 0.281 235 L C 0.547 177.180 176.870 -0.395 0.000 1.085 235 L CA -0.200 54.473 54.840 -0.279 0.000 0.813 235 L CB 0.364 42.290 42.059 -0.222 0.000 1.157 235 L HN 0.860 nan 8.230 nan 0.000 0.436 236 A N 5.041 127.584 122.820 -0.461 0.000 2.483 236 A HA 0.398 4.719 4.320 0.001 0.000 0.238 236 A C -0.252 176.756 177.584 -0.960 0.000 1.070 236 A CA 0.220 51.896 52.037 -0.603 0.000 0.770 236 A CB -0.266 18.485 19.000 -0.415 0.000 1.008 236 A HN 0.956 nan 8.150 nan 0.000 0.497 237 H N -0.385 118.115 119.070 -0.949 0.000 3.017 237 H HA 0.468 5.024 4.556 0.001 0.000 0.346 237 H C -1.015 174.074 175.328 -0.399 0.000 1.286 237 H CA -0.472 54.976 56.048 -1.000 0.000 1.120 237 H CB 0.413 29.911 29.762 -0.439 0.000 1.860 237 H HN 0.445 nan 8.280 nan 0.000 0.542 238 S N 0.115 115.799 115.700 -0.027 0.000 2.515 238 S HA 0.324 4.795 4.470 0.001 0.000 0.285 238 S C 1.339 175.940 174.600 0.002 0.000 1.265 238 S CA 0.985 59.281 58.200 0.159 0.000 1.079 238 S CB 0.005 63.406 63.200 0.335 0.000 0.877 238 S HN 1.062 nan 8.310 nan 0.000 0.493 239 G N 2.331 111.114 108.800 -0.028 0.000 2.159 239 G HA2 -0.307 3.654 3.960 0.001 0.000 0.256 239 G HA3 -0.307 3.654 3.960 0.001 0.000 0.256 239 G C -0.036 174.705 174.900 -0.266 0.000 0.977 239 G CA 0.084 45.150 45.100 -0.056 0.000 0.652 239 G HN 0.808 nan 8.290 nan 0.000 0.531 240 Y N 0.911 120.803 120.300 -0.680 0.000 2.721 240 Y HA 0.370 4.920 4.550 0.001 0.000 0.329 240 Y C 0.336 176.091 175.900 -0.241 0.000 1.211 240 Y CA 0.398 58.181 58.100 -0.530 0.000 1.512 240 Y CB 0.648 38.780 38.460 -0.546 0.000 1.249 240 Y HN 0.198 nan 8.280 nan 0.000 0.549 241 V N 7.987 127.369 119.914 -0.887 0.000 2.487 241 V HA 0.147 4.268 4.120 0.001 0.000 0.298 241 V C -0.979 174.663 176.094 -0.752 0.000 1.028 241 V CA -1.038 60.879 62.300 -0.638 0.000 0.860 241 V CB 1.282 32.893 31.823 -0.354 0.000 0.991 241 V HN 0.845 nan 8.190 nan 0.000 0.427 242 W N 5.744 126.703 121.300 -0.569 0.000 2.391 242 W HA 0.520 5.181 4.660 0.001 0.000 0.311 242 W C -0.228 176.176 176.519 -0.191 0.000 1.087 242 W CA -0.442 56.722 57.345 -0.301 0.000 1.209 242 W CB 1.055 30.460 29.460 -0.091 0.000 1.273 242 W HN 0.498 nan 8.180 nan 0.000 0.482 243 N N 4.843 123.085 118.700 -0.762 0.000 2.407 243 N HA 0.166 4.906 4.740 0.001 0.000 0.277 243 N C -0.183 174.654 175.510 -1.121 0.000 0.995 243 N CA -0.260 52.357 53.050 -0.723 0.000 0.903 243 N CB 1.908 40.149 38.487 -0.411 0.000 1.218 243 N HN 0.506 nan 8.380 nan 0.000 0.487 244 S N 0.000 115.031 115.700 -1.115 0.000 2.498 244 S HA 0.000 4.471 4.470 0.001 0.000 0.327 244 S CA 0.000 57.633 58.200 -0.945 0.000 1.107 244 S CB 0.000 62.859 63.200 -0.567 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517