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 3pl2_1_B DATA FIRST_RESID 6 DATA SEQUENCE STHEVLAIGR LGVDIYPLQS GVGLADVQSF GKYLGGSAAN VSVAAARHGH DATA SEQUENCE NSALLSRVGN DPFGEYLLAE LERLGVDNQY VATDQTFKTP VTFCEIFPPD DATA SEQUENCE DFPLYFYREP KAPDLNIESA DVSLDDVREA DILWFTLTGF SEEPSRGTHR DATA SEQUENCE EILTTRANRR HTIFDLDYRP XFWESPEEAT KQAEWALQHS TVAVGNKEEC DATA SEQUENCE EIAVGETEPE RAGRALLERG VELAIVKQGP KGVXAXTKDE TVEVPPFFVD DATA SEQUENCE VINGLGAGDA FGGALCHGLL SEWPLEKVLR FANTAGALVA SRLECSTAXP DATA SEQUENCE TTDEVEASLN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.546 174.600 -0.091 0.000 1.055 6 S CA 0.000 58.150 58.200 -0.084 0.000 1.107 6 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 7 T N 4.586 119.055 114.554 -0.142 0.000 2.797 7 T HA 0.543 4.892 4.350 -0.000 0.000 0.279 7 T C -0.649 173.927 174.700 -0.206 0.000 0.991 7 T CA -0.317 61.740 62.100 -0.071 0.000 0.979 7 T CB 0.734 69.600 68.868 -0.004 0.000 0.943 7 T HN 0.653 nan 8.240 nan 0.000 0.444 8 H N 0.737 119.864 119.070 0.095 0.000 2.496 8 H HA 0.315 4.871 4.556 -0.000 0.000 0.342 8 H C 1.229 176.606 175.328 0.082 0.000 1.170 8 H CA -0.679 55.423 56.048 0.089 0.000 1.274 8 H CB 1.082 30.913 29.762 0.114 0.000 1.538 8 H HN 0.660 nan 8.280 nan 0.000 0.542 9 E N 0.518 120.830 120.200 0.186 0.000 2.107 9 E HA 0.013 4.363 4.350 -0.000 0.000 0.191 9 E C -0.316 176.355 176.600 0.118 0.000 0.982 9 E CA 0.814 57.287 56.400 0.121 0.000 0.809 9 E CB 0.497 30.257 29.700 0.100 0.000 0.756 9 E HN 0.119 nan 8.360 nan 0.000 0.459 10 V N 2.027 122.035 119.914 0.157 0.000 2.482 10 V HA 0.199 4.319 4.120 -0.000 0.000 0.295 10 V C -1.181 175.005 176.094 0.153 0.000 1.026 10 V CA -0.771 61.611 62.300 0.137 0.000 0.856 10 V CB 1.867 33.738 31.823 0.079 0.000 1.001 10 V HN 0.058 nan 8.190 nan 0.000 0.424 11 L N 5.574 126.903 121.223 0.178 0.000 2.295 11 L HA 0.887 5.226 4.340 -0.000 0.000 0.281 11 L C 0.288 177.283 176.870 0.208 0.000 1.018 11 L CA -0.251 54.682 54.840 0.155 0.000 0.841 11 L CB 0.884 43.035 42.059 0.152 0.000 1.218 11 L HN 0.724 nan 8.230 nan 0.000 0.424 12 A N 6.270 129.202 122.820 0.188 0.000 2.306 12 A HA 0.821 5.141 4.320 -0.000 0.000 0.314 12 A C -0.546 177.180 177.584 0.236 0.000 1.164 12 A CA -0.487 51.717 52.037 0.278 0.000 0.822 12 A CB 0.462 19.559 19.000 0.161 0.000 1.130 12 A HN 0.690 nan 8.150 nan 0.000 0.496 13 I N 1.499 122.261 120.570 0.320 0.000 2.498 13 I HA 0.706 4.876 4.170 -0.000 0.000 0.290 13 I C 0.622 176.938 176.117 0.332 0.000 1.032 13 I CA -0.099 61.340 61.300 0.232 0.000 1.073 13 I CB 1.934 39.988 38.000 0.090 0.000 1.251 13 I HN 1.031 nan 8.210 nan 0.000 0.426 14 G N 5.328 114.270 108.800 0.237 0.000 2.288 14 G HA2 0.031 3.991 3.960 -0.000 0.000 0.227 14 G HA3 0.031 3.991 3.960 -0.000 0.000 0.227 14 G C -1.084 173.903 174.900 0.144 0.000 1.339 14 G CA -1.007 44.234 45.100 0.235 0.000 1.057 14 G HN 0.807 nan 8.290 nan 0.000 0.470 15 R N -0.391 120.188 120.500 0.133 0.000 2.594 15 R HA 0.705 5.045 4.340 -0.000 0.000 0.272 15 R C -0.803 175.551 176.300 0.091 0.000 1.074 15 R CA -0.200 55.948 56.100 0.080 0.000 1.105 15 R CB 1.272 31.605 30.300 0.054 0.000 1.008 15 R HN 1.224 nan 8.270 nan 0.000 0.472 16 L N 0.860 122.122 121.223 0.064 0.000 2.543 16 L HA 0.710 5.050 4.340 -0.000 0.000 0.265 16 L C -1.129 175.768 176.870 0.045 0.000 0.945 16 L CA 0.114 54.984 54.840 0.050 0.000 0.869 16 L CB 2.301 44.381 42.059 0.034 0.000 1.294 16 L HN 0.998 nan 8.230 nan 0.000 0.405 17 G N 2.565 111.386 108.800 0.036 0.000 2.600 17 G HA2 0.565 4.525 3.960 -0.000 0.000 0.293 17 G HA3 0.565 4.525 3.960 -0.000 0.000 0.293 17 G C -1.966 172.909 174.900 -0.042 0.000 1.408 17 G CA -0.556 44.553 45.100 0.014 0.000 0.782 17 G HN 0.474 nan 8.290 nan 0.000 0.482 18 V N 1.356 121.181 119.914 -0.148 0.000 2.383 18 V HA 0.318 4.438 4.120 -0.000 0.000 0.275 18 V C -0.759 175.150 176.094 -0.309 0.000 1.036 18 V CA -0.735 61.413 62.300 -0.254 0.000 0.889 18 V CB 1.382 32.831 31.823 -0.624 0.000 0.985 18 V HN 0.572 nan 8.190 nan 0.000 0.459 19 D N 5.032 125.264 120.400 -0.280 0.000 2.325 19 D HA 0.292 4.932 4.640 -0.000 0.000 0.251 19 D C -0.084 175.997 176.300 -0.365 0.000 1.196 19 D CA -0.121 53.597 54.000 -0.471 0.000 0.866 19 D CB 1.295 41.544 40.800 -0.919 0.000 1.101 19 D HN 0.207 nan 8.370 nan 0.000 0.476 20 I N 4.273 124.626 120.570 -0.363 0.000 2.395 20 I HA 0.117 4.287 4.170 -0.000 0.000 0.282 20 I C -0.522 175.798 176.117 0.338 0.000 1.107 20 I CA -0.508 60.645 61.300 -0.244 0.000 1.210 20 I CB -0.798 36.731 38.000 -0.785 0.000 1.456 20 I HN 0.132 nan 8.210 nan 0.000 0.504 21 Y N 5.070 125.569 120.300 0.333 0.000 2.387 21 Y HA 0.489 5.039 4.550 -0.000 0.000 0.330 21 Y C -1.985 174.143 175.900 0.380 0.000 1.133 21 Y CA -3.694 54.639 58.100 0.388 0.000 1.152 21 Y CB 0.876 39.482 38.460 0.244 0.000 1.215 21 Y HN 0.278 nan 8.280 nan 0.000 0.466 22 P HA 0.106 nan 4.420 nan 0.000 0.266 22 P C 0.501 177.797 177.300 -0.006 0.000 1.195 22 P CA 0.311 63.332 63.100 -0.131 0.000 0.768 22 P CB 0.748 32.323 31.700 -0.209 0.000 0.838 23 L N 0.734 121.911 121.223 -0.076 0.000 2.592 23 L HA 0.081 4.420 4.340 -0.000 0.000 0.227 23 L C 0.490 177.334 176.870 -0.042 0.000 1.127 23 L CA 0.631 55.469 54.840 -0.004 0.000 0.884 23 L CB -0.203 41.864 42.059 0.013 0.000 1.065 23 L HN 0.398 nan 8.230 nan 0.000 0.457 24 Q N -0.114 119.626 119.800 -0.101 0.000 2.337 24 Q HA 0.421 4.761 4.340 -0.000 0.000 0.266 24 Q C -0.250 175.687 176.000 -0.105 0.000 1.023 24 Q CA -0.281 55.469 55.803 -0.088 0.000 0.829 24 Q CB 2.212 30.890 28.738 -0.099 0.000 1.306 24 Q HN 0.098 nan 8.270 nan 0.000 0.449 25 S N -0.117 115.538 115.700 -0.075 0.000 2.664 25 S HA 0.785 5.255 4.470 -0.000 0.000 0.304 25 S C 0.730 175.278 174.600 -0.087 0.000 1.099 25 S CA -0.189 57.957 58.200 -0.091 0.000 1.003 25 S CB 1.502 64.685 63.200 -0.029 0.000 1.092 25 S HN 1.250 nan 8.310 nan 0.000 0.525 26 G N -0.553 108.169 108.800 -0.131 0.000 2.168 26 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.257 26 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.257 26 G C 0.064 175.000 174.900 0.060 0.000 0.997 26 G CA 0.383 45.490 45.100 0.013 0.000 0.708 26 G HN 2.030 nan 8.290 nan 0.000 0.520 27 V N -2.608 117.202 119.914 -0.174 0.000 2.789 27 V HA 0.971 5.091 4.120 -0.000 0.000 0.311 27 V C 0.783 176.789 176.094 -0.145 0.000 1.073 27 V CA -0.247 62.041 62.300 -0.019 0.000 0.921 27 V CB 1.567 33.371 31.823 -0.032 0.000 1.009 27 V HN 1.248 nan 8.190 nan 0.000 0.426 28 G N 1.584 110.496 108.800 0.187 0.000 2.651 28 G HA2 0.374 4.334 3.960 -0.000 0.000 0.260 28 G HA3 0.374 4.334 3.960 -0.000 0.000 0.260 28 G C 0.607 175.531 174.900 0.039 0.000 1.216 28 G CA -0.592 44.626 45.100 0.197 0.000 0.913 28 G HN 0.960 nan 8.290 nan 0.000 0.535 29 L N 0.483 121.730 121.223 0.040 0.000 2.079 29 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 29 L C 3.287 180.179 176.870 0.037 0.000 1.081 29 L CA 1.444 56.309 54.840 0.042 0.000 0.752 29 L CB -0.477 41.572 42.059 -0.017 0.000 0.896 29 L HN 0.639 nan 8.230 nan 0.000 0.433 30 A N -0.589 122.244 122.820 0.022 0.000 2.024 30 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 30 A C 1.726 179.320 177.584 0.017 0.000 1.164 30 A CA 1.932 53.980 52.037 0.019 0.000 0.643 30 A CB -0.305 18.706 19.000 0.017 0.000 0.806 30 A HN 0.402 nan 8.150 nan 0.000 0.451 31 D N -0.969 119.437 120.400 0.011 0.000 2.398 31 D HA 0.188 4.828 4.640 -0.000 0.000 0.210 31 D C -0.173 176.098 176.300 -0.048 0.000 1.094 31 D CA 0.052 54.049 54.000 -0.005 0.000 0.839 31 D CB 0.498 41.306 40.800 0.012 0.000 0.963 31 D HN 0.134 nan 8.370 nan 0.000 0.506 32 V N 2.363 122.223 119.914 -0.089 0.000 2.508 32 V HA -0.015 4.105 4.120 -0.000 0.000 0.281 32 V C 1.294 177.287 176.094 -0.169 0.000 1.041 32 V CA 0.202 62.367 62.300 -0.225 0.000 1.016 32 V CB 1.777 33.311 31.823 -0.481 0.000 0.984 32 V HN -0.004 nan 8.190 nan 0.000 0.478 33 Q N 2.587 122.294 119.800 -0.156 0.000 2.349 33 Q HA 0.142 4.482 4.340 -0.000 0.000 0.209 33 Q C 0.747 176.714 176.000 -0.056 0.000 0.920 33 Q CA 0.591 56.352 55.803 -0.069 0.000 0.901 33 Q CB 0.648 29.361 28.738 -0.042 0.000 1.021 33 Q HN 0.867 nan 8.270 nan 0.000 0.519 34 S N -0.777 114.835 115.700 -0.148 0.000 2.588 34 S HA 0.738 5.208 4.470 -0.000 0.000 0.275 34 S C -0.969 173.501 174.600 -0.218 0.000 1.130 34 S CA -0.851 57.316 58.200 -0.055 0.000 0.855 34 S CB 1.268 64.475 63.200 0.013 0.000 1.116 34 S HN 0.006 nan 8.310 nan 0.000 0.472 35 F N 0.522 120.516 119.950 0.073 0.000 2.532 35 F HA 0.769 5.296 4.527 -0.000 0.000 0.321 35 F C 1.021 176.839 175.800 0.030 0.000 1.089 35 F CA -0.352 57.709 58.000 0.101 0.000 0.926 35 F CB 2.042 41.127 39.000 0.143 0.000 1.168 35 F HN 1.002 nan 8.300 nan 0.000 0.459 36 G N 0.899 109.818 108.800 0.198 0.000 2.557 36 G HA2 0.499 4.459 3.960 -0.000 0.000 0.292 36 G HA3 0.499 4.459 3.960 -0.000 0.000 0.292 36 G C -1.445 173.269 174.900 -0.311 0.000 1.237 36 G CA -0.651 44.377 45.100 -0.120 0.000 0.978 36 G HN 0.553 nan 8.290 nan 0.000 0.498 37 K N 0.202 120.182 120.400 -0.701 0.000 2.545 37 K HA 0.471 4.791 4.320 -0.000 0.000 0.252 37 K C -1.791 174.368 176.600 -0.734 0.000 0.948 37 K CA -0.580 55.371 56.287 -0.559 0.000 0.827 37 K CB 1.143 33.411 32.500 -0.387 0.000 1.128 37 K HN 0.519 nan 8.250 nan 0.000 0.429 38 Y N 2.057 122.309 120.300 -0.080 0.000 2.545 38 Y HA 0.343 4.893 4.550 -0.000 0.000 0.348 38 Y C -0.149 175.777 175.900 0.044 0.000 1.002 38 Y CA -1.196 56.909 58.100 0.008 0.000 1.039 38 Y CB 1.397 39.785 38.460 -0.120 0.000 1.271 38 Y HN 0.437 nan 8.280 nan 0.000 0.467 39 L N 1.935 123.283 121.223 0.208 0.000 2.453 39 L HA 0.634 4.974 4.340 -0.000 0.000 0.272 39 L C 0.249 177.126 176.870 0.011 0.000 1.182 39 L CA 0.901 55.766 54.840 0.042 0.000 0.858 39 L CB -0.036 41.981 42.059 -0.070 0.000 1.120 39 L HN 0.888 nan 8.230 nan 0.000 0.474 40 G N 1.921 110.710 108.800 -0.019 0.000 2.815 40 G HA2 0.640 4.600 3.960 -0.000 0.000 0.305 40 G HA3 0.640 4.600 3.960 -0.000 0.000 0.305 40 G C -0.505 174.417 174.900 0.037 0.000 1.277 40 G CA -0.398 44.691 45.100 -0.019 0.000 0.795 40 G HN 1.216 nan 8.290 nan 0.000 0.528 41 G N -1.462 107.397 108.800 0.099 0.000 3.039 41 G HA2 0.254 4.214 3.960 -0.000 0.000 0.686 41 G HA3 0.254 4.214 3.960 -0.000 0.000 0.686 41 G C 0.768 175.755 174.900 0.146 0.000 1.066 41 G CA 0.601 45.794 45.100 0.156 0.000 0.774 41 G HN 1.710 nan 8.290 nan 0.000 0.591 42 S N 1.239 117.059 115.700 0.200 0.000 2.353 42 S HA -0.015 4.455 4.470 -0.000 0.000 0.222 42 S C 2.908 177.613 174.600 0.176 0.000 1.035 42 S CA 2.562 60.883 58.200 0.203 0.000 1.025 42 S CB -0.348 63.014 63.200 0.270 0.000 0.902 42 S HN 2.124 nan 8.310 nan 0.000 0.440 43 A N 1.242 124.190 122.820 0.213 0.000 1.933 43 A HA 0.209 4.529 4.320 -0.000 0.000 0.218 43 A C 2.451 180.077 177.584 0.070 0.000 1.175 43 A CA 1.864 54.020 52.037 0.198 0.000 0.628 43 A CB -1.342 17.824 19.000 0.277 0.000 0.814 43 A HN 0.755 nan 8.150 nan 0.000 0.444 44 A N 0.446 123.305 122.820 0.065 0.000 1.877 44 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 44 A C 1.931 179.506 177.584 -0.014 0.000 1.186 44 A CA 1.869 53.918 52.037 0.019 0.000 0.620 44 A CB -0.658 18.352 19.000 0.018 0.000 0.822 44 A HN 0.540 nan 8.150 nan 0.000 0.443 45 N N 0.187 118.886 118.700 -0.002 0.000 2.120 45 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 45 N C 1.694 177.154 175.510 -0.084 0.000 1.024 45 N CA 1.601 54.633 53.050 -0.028 0.000 0.852 45 N CB -0.695 37.794 38.487 0.003 0.000 1.003 45 N HN 0.255 nan 8.380 nan 0.000 0.424 46 V N 1.450 121.276 119.914 -0.147 0.000 2.343 46 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 46 V C 2.562 178.502 176.094 -0.256 0.000 1.051 46 V CA 2.004 64.102 62.300 -0.336 0.000 1.036 46 V CB -0.878 30.480 31.823 -0.776 0.000 0.654 46 V HN 0.474 nan 8.190 nan 0.000 0.451 47 S N -0.089 115.514 115.700 -0.163 0.000 2.368 47 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 47 S C 1.953 176.514 174.600 -0.065 0.000 1.030 47 S CA 1.818 59.965 58.200 -0.088 0.000 0.999 47 S CB -0.645 62.528 63.200 -0.044 0.000 0.844 47 S HN 0.315 nan 8.310 nan 0.000 0.459 48 V N 2.844 122.716 119.914 -0.069 0.000 2.295 48 V HA -0.108 4.012 4.120 -0.000 0.000 0.246 48 V C 3.233 179.279 176.094 -0.080 0.000 1.049 48 V CA 1.699 63.959 62.300 -0.066 0.000 1.024 48 V CB -1.670 30.115 31.823 -0.063 0.000 0.648 48 V HN 0.690 nan 8.190 nan 0.000 0.447 49 A N 0.160 122.928 122.820 -0.087 0.000 1.892 49 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 49 A C 2.444 180.012 177.584 -0.027 0.000 1.188 49 A CA 2.453 54.438 52.037 -0.087 0.000 0.631 49 A CB -0.929 18.035 19.000 -0.061 0.000 0.822 49 A HN 0.606 nan 8.150 nan 0.000 0.447 50 A N -0.246 122.580 122.820 0.010 0.000 1.908 50 A HA 0.116 4.436 4.320 -0.000 0.000 0.218 50 A C 2.527 180.190 177.584 0.131 0.000 1.181 50 A CA 2.294 54.402 52.037 0.119 0.000 0.627 50 A CB -1.079 17.948 19.000 0.046 0.000 0.818 50 A HN 1.155 nan 8.150 nan 0.000 0.445 51 A N -0.391 122.450 122.820 0.033 0.000 1.908 51 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 51 A C 2.145 179.691 177.584 -0.063 0.000 1.181 51 A CA 1.440 53.478 52.037 0.003 0.000 0.627 51 A CB -0.452 18.537 19.000 -0.018 0.000 0.818 51 A HN 0.434 nan 8.150 nan 0.000 0.445 52 R N -0.537 119.882 120.500 -0.136 0.000 2.237 52 R HA -0.047 4.293 4.340 -0.000 0.000 0.219 52 R C 0.591 176.678 176.300 -0.356 0.000 1.080 52 R CA 0.790 56.746 56.100 -0.241 0.000 0.995 52 R CB -0.445 29.680 30.300 -0.292 0.000 0.875 52 R HN 0.659 nan 8.270 nan 0.000 0.462 53 H N -0.450 118.556 119.070 -0.106 0.000 2.538 53 H HA 0.165 4.721 4.556 -0.000 0.000 0.286 53 H C 1.039 176.129 175.328 -0.397 0.000 1.035 53 H CA 0.608 56.501 56.048 -0.258 0.000 1.169 53 H CB 0.397 29.992 29.762 -0.279 0.000 1.417 53 H HN 0.386 nan 8.280 nan 0.000 0.567 54 G N 1.113 109.794 108.800 -0.198 0.000 2.143 54 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.249 54 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.249 54 G C -0.064 174.682 174.900 -0.256 0.000 0.981 54 G CA -0.196 44.770 45.100 -0.222 0.000 0.665 54 G HN 0.449 nan 8.290 nan 0.000 0.528 55 H N -0.132 118.965 119.070 0.045 0.000 2.472 55 H HA 0.394 4.950 4.556 -0.000 0.000 0.335 55 H C 0.313 175.673 175.328 0.053 0.000 1.136 55 H CA -0.678 55.402 56.048 0.053 0.000 1.264 55 H CB 1.294 31.096 29.762 0.067 0.000 1.486 55 H HN 0.181 nan 8.280 nan 0.000 0.517 56 N N 1.715 120.538 118.700 0.205 0.000 2.399 56 N HA -0.025 4.715 4.740 -0.000 0.000 0.259 56 N C -0.792 174.863 175.510 0.241 0.000 1.160 56 N CA -0.110 53.045 53.050 0.175 0.000 0.946 56 N CB 0.196 38.756 38.487 0.121 0.000 1.156 56 N HN 0.600 nan 8.380 nan 0.000 0.489 57 S N 2.066 117.880 115.700 0.190 0.000 2.566 57 S HA 0.924 5.394 4.470 -0.000 0.000 0.298 57 S C -0.764 173.813 174.600 -0.039 0.000 1.083 57 S CA -0.877 57.387 58.200 0.107 0.000 0.978 57 S CB 1.862 65.098 63.200 0.060 0.000 1.073 57 S HN 0.625 nan 8.310 nan 0.000 0.491 58 A N 1.190 123.898 122.820 -0.188 0.000 2.498 58 A HA 0.827 5.147 4.320 -0.000 0.000 0.298 58 A C -1.554 175.988 177.584 -0.071 0.000 1.075 58 A CA -0.772 51.076 52.037 -0.315 0.000 0.714 58 A CB 1.601 20.099 19.000 -0.837 0.000 1.299 58 A HN 1.209 nan 8.150 nan 0.000 0.407 59 L N 1.540 122.753 121.223 -0.017 0.000 2.356 59 L HA 0.712 5.052 4.340 -0.000 0.000 0.277 59 L C -1.314 175.632 176.870 0.125 0.000 0.996 59 L CA -0.649 54.227 54.840 0.059 0.000 0.822 59 L CB 1.611 43.688 42.059 0.030 0.000 1.256 59 L HN 0.683 nan 8.230 nan 0.000 0.413 60 L N 5.054 126.354 121.223 0.128 0.000 2.261 60 L HA 0.771 5.111 4.340 -0.000 0.000 0.289 60 L C -0.203 176.707 176.870 0.067 0.000 1.059 60 L CA 0.986 55.882 54.840 0.095 0.000 0.816 60 L CB 0.523 42.573 42.059 -0.015 0.000 1.191 60 L HN 0.812 nan 8.230 nan 0.000 0.431 61 S N 4.611 120.349 115.700 0.064 0.000 2.755 61 S HA 0.735 5.205 4.470 -0.000 0.000 0.286 61 S C -1.133 173.493 174.600 0.043 0.000 1.207 61 S CA -0.759 57.471 58.200 0.050 0.000 0.892 61 S CB 1.050 64.282 63.200 0.054 0.000 1.240 61 S HN 0.695 nan 8.310 nan 0.000 0.525 62 R N -0.062 120.461 120.500 0.038 0.000 2.817 62 R HA 0.726 5.066 4.340 -0.000 0.000 0.268 62 R C -1.229 175.098 176.300 0.046 0.000 1.027 62 R CA -0.810 55.316 56.100 0.043 0.000 0.928 62 R CB 1.687 32.015 30.300 0.048 0.000 1.228 62 R HN 0.592 nan 8.270 nan 0.000 0.469 63 V N -1.739 118.206 119.914 0.052 0.000 3.113 63 V HA 0.862 4.982 4.120 -0.000 0.000 0.316 63 V C 0.225 176.367 176.094 0.080 0.000 1.125 63 V CA -0.745 61.594 62.300 0.065 0.000 1.026 63 V CB 1.684 33.544 31.823 0.061 0.000 1.080 63 V HN 0.816 nan 8.190 nan 0.000 0.444 64 G N 0.365 109.225 108.800 0.099 0.000 2.537 64 G HA2 0.281 4.241 3.960 -0.000 0.000 0.273 64 G HA3 0.281 4.241 3.960 -0.000 0.000 0.273 64 G C -0.149 174.798 174.900 0.078 0.000 1.189 64 G CA -0.535 44.626 45.100 0.101 0.000 0.881 64 G HN 0.926 nan 8.290 nan 0.000 0.535 65 N N 0.833 119.566 118.700 0.055 0.000 3.124 65 N HA 0.216 4.956 4.740 -0.000 0.000 0.284 65 N C -0.942 174.589 175.510 0.035 0.000 1.209 65 N CA -0.515 52.556 53.050 0.035 0.000 1.149 65 N CB -0.184 38.311 38.487 0.014 0.000 1.434 65 N HN 0.590 nan 8.380 nan 0.000 0.529 66 D N -0.766 119.665 120.400 0.051 0.000 2.643 66 D HA 0.352 4.992 4.640 -0.000 0.000 0.283 66 D C -2.350 173.972 176.300 0.037 0.000 1.242 66 D CA -1.313 52.710 54.000 0.038 0.000 0.863 66 D CB 0.428 41.263 40.800 0.059 0.000 1.382 66 D HN -0.116 nan 8.370 nan 0.000 0.444 67 P HA -0.002 nan 4.420 nan 0.000 0.217 67 P C 0.981 178.312 177.300 0.053 0.000 1.150 67 P CA 0.863 63.935 63.100 -0.047 0.000 0.832 67 P CB -0.010 31.585 31.700 -0.175 0.000 0.787 68 F N -0.054 119.925 119.950 0.048 0.000 2.171 68 F HA -0.041 4.486 4.527 -0.000 0.000 0.300 68 F C 2.494 178.380 175.800 0.143 0.000 1.090 68 F CA 1.567 59.623 58.000 0.094 0.000 1.293 68 F CB -1.654 37.376 39.000 0.049 0.000 1.013 68 F HN -0.065 nan 8.300 nan 0.000 0.486 69 G N -0.465 108.500 108.800 0.276 0.000 2.418 69 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 69 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 69 G C 1.666 176.640 174.900 0.124 0.000 1.158 69 G CA 0.589 45.788 45.100 0.166 0.000 0.771 69 G HN 0.206 nan 8.290 nan 0.000 0.545 70 E N 0.048 120.321 120.200 0.120 0.000 2.077 70 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 70 E C 2.004 178.671 176.600 0.112 0.000 0.989 70 E CA 0.907 57.359 56.400 0.086 0.000 0.800 70 E CB -0.529 29.210 29.700 0.066 0.000 0.746 70 E HN 0.588 nan 8.360 nan 0.000 0.452 71 Y N 1.656 121.990 120.300 0.058 0.000 2.081 71 Y HA -0.232 4.318 4.550 0.000 0.000 0.280 71 Y C 2.202 178.129 175.900 0.045 0.000 1.163 71 Y CA 1.636 59.772 58.100 0.061 0.000 1.135 71 Y CB -0.588 37.942 38.460 0.117 0.000 0.970 71 Y HN -0.056 nan 8.280 nan 0.000 0.498 72 L N -0.454 120.669 121.223 -0.167 0.000 2.083 72 L HA -0.245 4.095 4.340 -0.000 0.000 0.209 72 L C 2.592 179.346 176.870 -0.194 0.000 1.083 72 L CA 1.218 55.890 54.840 -0.280 0.000 0.752 72 L CB -0.687 41.330 42.059 -0.071 0.000 0.899 72 L HN 0.323 nan 8.230 nan 0.000 0.433 73 L N -0.266 120.901 121.223 -0.092 0.000 2.012 73 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 73 L C 2.861 179.675 176.870 -0.095 0.000 1.073 73 L CA 1.455 56.253 54.840 -0.070 0.000 0.748 73 L CB -0.743 41.300 42.059 -0.027 0.000 0.891 73 L HN 0.271 nan 8.230 nan 0.000 0.431 74 A N -0.535 122.224 122.820 -0.102 0.000 1.968 74 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 74 A C 2.166 179.663 177.584 -0.145 0.000 1.169 74 A CA 1.645 53.628 52.037 -0.090 0.000 0.638 74 A CB -0.349 18.631 19.000 -0.033 0.000 0.812 74 A HN 0.377 nan 8.150 nan 0.000 0.446 75 E N 0.175 120.200 120.200 -0.291 0.000 2.072 75 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 75 E C 1.806 178.294 176.600 -0.187 0.000 0.982 75 E CA 0.884 57.097 56.400 -0.311 0.000 0.803 75 E CB -0.401 28.910 29.700 -0.648 0.000 0.755 75 E HN 0.570 nan 8.360 nan 0.000 0.453 76 L N 0.538 121.659 121.223 -0.171 0.000 2.013 76 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 76 L C 2.672 179.493 176.870 -0.083 0.000 1.073 76 L CA 2.090 56.865 54.840 -0.109 0.000 0.753 76 L CB -0.430 41.574 42.059 -0.092 0.000 0.890 76 L HN 0.293 nan 8.230 nan 0.000 0.432 77 E N -0.031 120.121 120.200 -0.079 0.000 2.072 77 E HA -0.253 4.097 4.350 -0.000 0.000 0.191 77 E C 2.376 178.946 176.600 -0.049 0.000 0.985 77 E CA 0.810 57.175 56.400 -0.057 0.000 0.801 77 E CB 0.032 29.701 29.700 -0.051 0.000 0.750 77 E HN 0.251 nan 8.360 nan 0.000 0.452 78 R N 0.297 120.764 120.500 -0.055 0.000 2.105 78 R HA -0.098 4.242 4.340 -0.000 0.000 0.239 78 R C 2.104 178.381 176.300 -0.039 0.000 1.135 78 R CA 1.137 57.213 56.100 -0.040 0.000 0.967 78 R CB -0.142 30.137 30.300 -0.036 0.000 0.861 78 R HN 0.265 nan 8.270 nan 0.000 0.442 79 L N -0.451 120.741 121.223 -0.050 0.000 2.599 79 L HA 0.145 4.485 4.340 -0.000 0.000 0.230 79 L C 1.049 177.891 176.870 -0.046 0.000 1.141 79 L CA 0.601 55.413 54.840 -0.047 0.000 0.877 79 L CB 0.324 42.351 42.059 -0.054 0.000 1.009 79 L HN 0.602 nan 8.230 nan 0.000 0.447 80 G N -0.092 108.684 108.800 -0.040 0.000 2.131 80 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.223 80 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.223 80 G C -0.029 174.858 174.900 -0.023 0.000 0.990 80 G CA -0.129 44.952 45.100 -0.030 0.000 0.671 80 G HN 0.089 nan 8.290 nan 0.000 0.521 81 V N 0.910 120.803 119.914 -0.035 0.000 2.483 81 V HA 0.523 4.643 4.120 -0.000 0.000 0.295 81 V C 0.130 176.194 176.094 -0.050 0.000 1.035 81 V CA -0.964 61.313 62.300 -0.038 0.000 0.896 81 V CB 1.901 33.694 31.823 -0.049 0.000 0.986 81 V HN 0.315 nan 8.190 nan 0.000 0.447 82 D N 3.638 124.002 120.400 -0.059 0.000 2.371 82 D HA 0.021 4.661 4.640 -0.000 0.000 0.256 82 D C 0.845 177.053 176.300 -0.154 0.000 1.193 82 D CA -0.077 53.869 54.000 -0.090 0.000 0.881 82 D CB 0.850 41.621 40.800 -0.050 0.000 1.143 82 D HN 0.694 nan 8.370 nan 0.000 0.473 83 N N 2.595 121.219 118.700 -0.126 0.000 2.322 83 N HA -0.131 4.609 4.740 -0.000 0.000 0.194 83 N C 1.309 176.735 175.510 -0.140 0.000 1.126 83 N CA 0.170 53.154 53.050 -0.111 0.000 0.845 83 N CB -0.308 38.135 38.487 -0.073 0.000 0.976 83 N HN 0.590 nan 8.380 nan 0.000 0.475 84 Q N -0.470 119.175 119.800 -0.258 0.000 2.234 84 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 84 Q C 0.138 176.021 176.000 -0.194 0.000 0.980 84 Q CA 1.225 56.861 55.803 -0.279 0.000 0.869 84 Q CB -0.557 27.945 28.738 -0.394 0.000 0.912 84 Q HN 0.436 nan 8.270 nan 0.000 0.436 85 Y N 0.591 120.877 120.300 -0.024 0.000 2.583 85 Y HA 0.358 4.908 4.550 -0.000 0.000 0.294 85 Y C -0.183 175.703 175.900 -0.022 0.000 1.170 85 Y CA -0.997 57.089 58.100 -0.024 0.000 1.265 85 Y CB 0.592 39.029 38.460 -0.038 0.000 1.119 85 Y HN -0.117 nan 8.280 nan 0.000 0.522 86 V N 1.207 121.167 119.914 0.077 0.000 2.259 86 V HA 0.647 4.767 4.120 -0.000 0.000 0.267 86 V C 0.533 176.651 176.094 0.040 0.000 1.051 86 V CA -1.197 61.132 62.300 0.049 0.000 0.830 86 V CB -0.020 31.814 31.823 0.018 0.000 1.080 86 V HN 0.327 nan 8.190 nan 0.000 0.467 87 A N 3.520 126.369 122.820 0.049 0.000 2.304 87 A HA 0.658 4.978 4.320 -0.000 0.000 0.271 87 A C 0.562 178.168 177.584 0.036 0.000 1.091 87 A CA -0.252 51.809 52.037 0.039 0.000 0.812 87 A CB 0.381 19.404 19.000 0.039 0.000 1.056 87 A HN 0.612 nan 8.150 nan 0.000 0.489 88 T N 1.811 116.384 114.554 0.031 0.000 2.723 88 T HA 0.271 4.621 4.350 -0.000 0.000 0.297 88 T C -0.259 174.461 174.700 0.033 0.000 0.925 88 T CA 0.169 62.288 62.100 0.033 0.000 1.030 88 T CB 0.188 69.071 68.868 0.025 0.000 0.905 88 T HN 0.699 nan 8.240 nan 0.000 0.502 89 D N 2.313 122.742 120.400 0.048 0.000 2.389 89 D HA 0.056 4.696 4.640 -0.000 0.000 0.247 89 D C 1.156 177.465 176.300 0.015 0.000 1.128 89 D CA -0.193 53.838 54.000 0.051 0.000 0.884 89 D CB 0.798 41.666 40.800 0.112 0.000 1.194 89 D HN 0.278 nan 8.370 nan 0.000 0.441 90 Q N 1.915 121.701 119.800 -0.023 0.000 2.425 90 Q HA 0.024 4.364 4.340 -0.000 0.000 0.204 90 Q C 0.935 176.860 176.000 -0.125 0.000 0.933 90 Q CA 0.684 56.453 55.803 -0.057 0.000 0.939 90 Q CB 0.686 29.392 28.738 -0.053 0.000 1.044 90 Q HN 0.536 nan 8.270 nan 0.000 0.513 91 T N -0.686 113.736 114.554 -0.220 0.000 3.151 91 T HA 0.190 4.540 4.350 -0.000 0.000 0.239 91 T C 0.174 174.608 174.700 -0.445 0.000 0.979 91 T CA 0.120 61.933 62.100 -0.478 0.000 1.194 91 T CB 0.119 68.420 68.868 -0.945 0.000 0.982 91 T HN -0.031 nan 8.240 nan 0.000 0.428 92 F N 2.076 122.033 119.950 0.013 0.000 2.399 92 F HA 0.520 5.047 4.527 -0.000 0.000 0.328 92 F C 0.585 176.406 175.800 0.035 0.000 1.084 92 F CA -1.313 56.699 58.000 0.020 0.000 1.053 92 F CB 0.716 39.721 39.000 0.008 0.000 1.209 92 F HN -0.276 nan 8.300 nan 0.000 0.502 93 K N 0.272 120.826 120.400 0.255 0.000 2.154 93 K HA 0.311 4.630 4.320 -0.000 0.000 0.264 93 K C -0.267 176.436 176.600 0.172 0.000 1.008 93 K CA -0.623 55.772 56.287 0.180 0.000 0.937 93 K CB 0.490 33.095 32.500 0.175 0.000 1.002 93 K HN 0.531 nan 8.250 nan 0.000 0.469 94 T N 4.660 119.312 114.554 0.165 0.000 2.867 94 T HA 0.073 4.423 4.350 -0.000 0.000 0.297 94 T C -2.064 172.707 174.700 0.118 0.000 0.989 94 T CA -0.984 61.202 62.100 0.144 0.000 1.159 94 T CB 0.041 69.021 68.868 0.186 0.000 0.928 94 T HN 0.390 nan 8.240 nan 0.000 0.538 95 P HA 0.369 nan 4.420 nan 0.000 0.274 95 P C -0.650 176.653 177.300 0.004 0.000 1.231 95 P CA -0.552 62.604 63.100 0.095 0.000 0.790 95 P CB 0.639 32.405 31.700 0.110 0.000 0.951 96 V N -1.485 118.442 119.914 0.021 0.000 2.769 96 V HA 0.827 4.947 4.120 -0.000 0.000 0.312 96 V C -0.628 175.459 176.094 -0.011 0.000 1.061 96 V CA -0.473 61.720 62.300 -0.179 0.000 0.931 96 V CB 1.883 33.450 31.823 -0.426 0.000 1.010 96 V HN 0.506 nan 8.190 nan 0.000 0.433 97 T N 4.238 118.693 114.554 -0.165 0.000 2.881 97 T HA 0.740 5.090 4.350 -0.000 0.000 0.290 97 T C -0.950 173.684 174.700 -0.109 0.000 1.000 97 T CA 0.007 62.090 62.100 -0.028 0.000 0.978 97 T CB 1.139 69.993 68.868 -0.023 0.000 0.997 97 T HN 0.545 nan 8.240 nan 0.000 0.443 98 F N 1.694 121.800 119.950 0.258 0.000 2.497 98 F HA 0.768 5.295 4.527 -0.000 0.000 0.331 98 F C 0.899 176.867 175.800 0.279 0.000 1.060 98 F CA -0.747 57.453 58.000 0.334 0.000 0.989 98 F CB 1.184 40.343 39.000 0.265 0.000 1.245 98 F HN 0.787 nan 8.300 nan 0.000 0.486 99 C N -0.847 118.669 119.300 0.360 0.000 3.236 99 C HA 0.810 5.270 4.460 -0.000 0.000 0.312 99 C C -1.191 173.912 174.990 0.187 0.000 1.374 99 C CA -0.857 58.227 59.018 0.110 0.000 1.455 99 C CB 1.599 29.059 27.740 -0.467 0.000 1.834 99 C HN 0.896 nan 8.230 nan 0.000 0.460 100 E N 0.267 120.550 120.200 0.139 0.000 2.227 100 E HA 0.659 5.009 4.350 -0.000 0.000 0.268 100 E C -1.150 175.332 176.600 -0.197 0.000 0.907 100 E CA -0.515 55.837 56.400 -0.079 0.000 0.786 100 E CB 2.116 31.803 29.700 -0.022 0.000 1.191 100 E HN 0.620 nan 8.360 nan 0.000 0.411 101 I N 3.004 123.332 120.570 -0.402 0.000 2.428 101 I HA 0.240 4.410 4.170 -0.000 0.000 0.279 101 I C -1.101 174.837 176.117 -0.299 0.000 1.040 101 I CA -0.373 60.856 61.300 -0.119 0.000 1.171 101 I CB 0.324 38.288 38.000 -0.060 0.000 1.312 101 I HN 0.391 nan 8.210 nan 0.000 0.470 102 F N 7.278 127.215 119.950 -0.022 0.000 2.449 102 F HA 0.379 4.905 4.527 -0.000 0.000 0.344 102 F C -2.086 173.555 175.800 -0.265 0.000 1.180 102 F CA -2.652 55.268 58.000 -0.133 0.000 1.209 102 F CB 0.513 39.410 39.000 -0.171 0.000 1.440 102 F HN 0.210 nan 8.300 nan 0.000 0.526 103 P HA 0.115 nan 4.420 nan 0.000 0.272 103 P C -1.887 175.449 177.300 0.059 0.000 1.230 103 P CA -1.012 62.185 63.100 0.161 0.000 0.788 103 P CB 0.826 32.687 31.700 0.269 0.000 0.949 104 P HA -0.028 nan 4.420 nan 0.000 0.231 104 P C 0.092 177.477 177.300 0.141 0.000 1.168 104 P CA 1.182 64.361 63.100 0.132 0.000 0.779 104 P CB 0.119 31.868 31.700 0.082 0.000 0.844 105 D N -2.252 118.059 120.400 -0.148 0.000 2.525 105 D HA 0.088 4.728 4.640 -0.000 0.000 0.231 105 D C -0.386 175.613 176.300 -0.501 0.000 1.216 105 D CA -0.171 53.723 54.000 -0.176 0.000 0.813 105 D CB -0.423 40.345 40.800 -0.054 0.000 1.108 105 D HN -0.038 nan 8.370 nan 0.000 0.524 106 D N 0.152 119.973 120.400 -0.965 0.000 2.440 106 D HA 0.290 4.930 4.640 -0.000 0.000 0.252 106 D C -1.463 174.320 176.300 -0.861 0.000 1.180 106 D CA -0.612 53.019 54.000 -0.614 0.000 0.894 106 D CB 0.353 41.006 40.800 -0.246 0.000 1.111 106 D HN -0.082 nan 8.370 nan 0.000 0.544 107 F N 4.377 124.361 119.950 0.056 0.000 2.523 107 F HA 0.353 4.880 4.527 -0.000 0.000 0.322 107 F C -2.045 173.717 175.800 -0.064 0.000 1.361 107 F CA -1.979 56.010 58.000 -0.018 0.000 1.151 107 F CB 0.841 39.804 39.000 -0.061 0.000 1.391 107 F HN 0.065 nan 8.300 nan 0.000 0.566 108 P HA 0.177 nan 4.420 nan 0.000 0.271 108 P C -0.442 176.661 177.300 -0.328 0.000 1.216 108 P CA 0.064 63.089 63.100 -0.126 0.000 0.776 108 P CB 1.639 33.311 31.700 -0.046 0.000 0.881 109 L N 3.189 124.095 121.223 -0.528 0.000 2.334 109 L HA 0.417 4.757 4.340 -0.000 0.000 0.276 109 L C -0.472 175.881 176.870 -0.861 0.000 1.014 109 L CA -0.793 53.707 54.840 -0.567 0.000 0.815 109 L CB 1.151 42.938 42.059 -0.453 0.000 1.268 109 L HN 0.333 nan 8.230 nan 0.000 0.428 110 Y N 2.284 122.543 120.300 -0.069 0.000 2.526 110 Y HA 0.409 4.959 4.550 -0.000 0.000 0.328 110 Y C -0.582 175.430 175.900 0.185 0.000 0.995 110 Y CA -0.626 57.544 58.100 0.117 0.000 1.304 110 Y CB 0.668 39.283 38.460 0.259 0.000 1.096 110 Y HN 0.253 nan 8.280 nan 0.000 0.499 111 F N 2.081 122.205 119.950 0.289 0.000 2.394 111 F HA 0.367 4.894 4.527 -0.000 0.000 0.340 111 F C -0.466 175.444 175.800 0.183 0.000 1.105 111 F CA -0.793 57.386 58.000 0.298 0.000 1.124 111 F CB 0.681 39.855 39.000 0.290 0.000 1.145 111 F HN 0.324 nan 8.300 nan 0.000 0.505 112 Y N 2.773 123.309 120.300 0.393 0.000 2.842 112 Y HA 0.422 4.972 4.550 -0.000 0.000 0.334 112 Y C 0.366 176.385 175.900 0.199 0.000 1.019 112 Y CA -0.665 57.597 58.100 0.271 0.000 1.258 112 Y CB 0.781 39.393 38.460 0.254 0.000 1.106 112 Y HN 0.468 nan 8.280 nan 0.000 0.545 113 R N 0.712 121.338 120.500 0.210 0.000 2.700 113 R HA 0.211 4.550 4.340 -0.000 0.000 0.399 113 R C -0.397 175.892 176.300 -0.019 0.000 1.115 113 R CA -0.235 55.904 56.100 0.066 0.000 1.058 113 R CB 0.721 30.989 30.300 -0.053 0.000 1.389 113 R HN 0.357 nan 8.270 nan 0.000 0.582 114 E N 0.632 120.862 120.200 0.050 0.000 2.242 114 E HA 0.186 4.536 4.350 -0.000 0.000 0.275 114 E C -1.638 174.999 176.600 0.061 0.000 1.002 114 E CA -2.141 54.272 56.400 0.022 0.000 0.841 114 E CB 1.251 30.985 29.700 0.056 0.000 1.109 114 E HN -0.081 nan 8.360 nan 0.000 0.394 115 P HA 0.057 nan 4.420 nan 0.000 0.229 115 P C -0.117 177.034 177.300 -0.248 0.000 1.160 115 P CA 0.904 63.978 63.100 -0.044 0.000 0.777 115 P CB 0.683 32.417 31.700 0.057 0.000 0.814 116 K N -0.557 119.541 120.400 -0.504 0.000 2.546 116 K HA 0.645 4.965 4.320 -0.000 0.000 0.264 116 K C -1.486 174.751 176.600 -0.605 0.000 0.937 116 K CA -0.911 54.930 56.287 -0.743 0.000 0.833 116 K CB 2.360 34.074 32.500 -1.310 0.000 1.378 116 K HN -0.160 nan 8.250 nan 0.000 0.432 117 A N 3.852 126.430 122.820 -0.403 0.000 2.327 117 A HA 0.397 4.717 4.320 -0.000 0.000 0.283 117 A C -2.070 175.416 177.584 -0.162 0.000 1.127 117 A CA -1.484 50.423 52.037 -0.216 0.000 0.810 117 A CB 0.391 19.264 19.000 -0.211 0.000 1.066 117 A HN 0.581 nan 8.150 nan 0.000 0.492 118 P HA -0.222 nan 4.420 nan 0.000 0.216 118 P C 0.755 178.060 177.300 0.010 0.000 1.150 118 P CA 1.934 65.075 63.100 0.069 0.000 0.843 118 P CB 0.009 31.768 31.700 0.099 0.000 0.787 119 D N -0.688 119.698 120.400 -0.023 0.000 2.265 119 D HA -0.166 4.474 4.640 -0.000 0.000 0.208 119 D C 1.482 177.747 176.300 -0.057 0.000 0.977 119 D CA 1.042 55.027 54.000 -0.026 0.000 0.871 119 D CB -1.285 39.505 40.800 -0.016 0.000 0.925 119 D HN 0.195 nan 8.370 nan 0.000 0.485 120 L N -0.799 120.349 121.223 -0.124 0.000 2.591 120 L HA 0.184 4.524 4.340 -0.000 0.000 0.228 120 L C 1.194 177.995 176.870 -0.114 0.000 1.133 120 L CA 0.059 54.804 54.840 -0.157 0.000 0.880 120 L CB -0.181 41.720 42.059 -0.263 0.000 1.033 120 L HN -0.020 nan 8.230 nan 0.000 0.450 121 N N 0.434 119.100 118.700 -0.057 0.000 2.230 121 N HA 0.142 4.882 4.740 -0.000 0.000 0.202 121 N C 0.411 175.919 175.510 -0.003 0.000 1.119 121 N CA -0.199 52.849 53.050 -0.003 0.000 0.851 121 N CB 0.155 38.696 38.487 0.090 0.000 0.990 121 N HN 0.273 nan 8.380 nan 0.000 0.497 122 I N -1.078 119.480 120.570 -0.020 0.000 2.775 122 I HA 0.099 4.269 4.170 -0.000 0.000 0.290 122 I C 0.039 176.125 176.117 -0.051 0.000 1.203 122 I CA 0.213 61.495 61.300 -0.029 0.000 1.433 122 I CB 0.580 38.556 38.000 -0.040 0.000 1.354 122 I HN -0.167 nan 8.210 nan 0.000 0.579 123 E N 3.919 124.089 120.200 -0.050 0.000 2.244 123 E HA 0.279 4.628 4.350 -0.000 0.000 0.266 123 E C 0.356 176.907 176.600 -0.082 0.000 0.914 123 E CA -0.766 55.597 56.400 -0.060 0.000 0.794 123 E CB 2.010 31.687 29.700 -0.038 0.000 1.210 123 E HN 0.729 nan 8.360 nan 0.000 0.414 124 S N 1.100 116.745 115.700 -0.092 0.000 2.399 124 S HA -0.176 4.294 4.470 -0.000 0.000 0.231 124 S C 1.719 176.266 174.600 -0.089 0.000 1.022 124 S CA 1.318 59.454 58.200 -0.107 0.000 0.983 124 S CB -0.062 63.079 63.200 -0.099 0.000 0.803 124 S HN 0.643 nan 8.310 nan 0.000 0.480 125 A N 1.700 124.484 122.820 -0.060 0.000 2.070 125 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 125 A C 1.543 179.110 177.584 -0.029 0.000 1.159 125 A CA 1.445 53.459 52.037 -0.039 0.000 0.656 125 A CB -0.475 18.511 19.000 -0.023 0.000 0.800 125 A HN 0.322 nan 8.150 nan 0.000 0.453 126 D N -1.219 119.159 120.400 -0.037 0.000 2.350 126 D HA 0.068 4.708 4.640 -0.000 0.000 0.216 126 D C 0.452 176.739 176.300 -0.021 0.000 0.968 126 D CA 0.761 54.757 54.000 -0.008 0.000 0.894 126 D CB 0.103 40.897 40.800 -0.011 0.000 0.909 126 D HN 0.234 nan 8.370 nan 0.000 0.520 127 V N -0.722 119.100 119.914 -0.154 0.000 3.040 127 V HA 0.346 4.466 4.120 -0.000 0.000 0.312 127 V C -0.788 175.122 176.094 -0.307 0.000 1.115 127 V CA -0.980 61.046 62.300 -0.456 0.000 0.998 127 V CB 2.306 33.793 31.823 -0.559 0.000 1.042 127 V HN -0.075 nan 8.190 nan 0.000 0.433 128 S N 4.307 119.774 115.700 -0.388 0.000 2.430 128 S HA 0.267 4.737 4.470 -0.000 0.000 0.282 128 S C 0.989 175.501 174.600 -0.147 0.000 1.186 128 S CA -0.346 57.785 58.200 -0.115 0.000 1.060 128 S CB 0.049 63.295 63.200 0.077 0.000 0.966 128 S HN 0.628 nan 8.310 nan 0.000 0.501 129 L N 3.796 124.963 121.223 -0.093 0.000 2.275 129 L HA -0.045 4.295 4.340 -0.000 0.000 0.215 129 L C 1.867 178.715 176.870 -0.036 0.000 1.119 129 L CA 0.700 55.495 54.840 -0.075 0.000 0.790 129 L CB -0.362 41.661 42.059 -0.060 0.000 0.919 129 L HN 0.536 nan 8.230 nan 0.000 0.443 130 D N 0.021 120.413 120.400 -0.012 0.000 2.097 130 D HA -0.215 4.425 4.640 -0.000 0.000 0.195 130 D C 1.815 178.131 176.300 0.027 0.000 0.989 130 D CA 1.263 55.269 54.000 0.011 0.000 0.827 130 D CB -0.136 40.679 40.800 0.024 0.000 0.966 130 D HN 0.223 nan 8.370 nan 0.000 0.456 131 D N 0.083 120.510 120.400 0.045 0.000 2.117 131 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 131 D C 2.154 178.486 176.300 0.054 0.000 0.987 131 D CA 0.376 54.433 54.000 0.094 0.000 0.829 131 D CB -0.098 40.824 40.800 0.203 0.000 0.961 131 D HN -0.040 nan 8.370 nan 0.000 0.460 132 V N 0.821 120.725 119.914 -0.016 0.000 2.278 132 V HA -0.284 3.836 4.120 -0.000 0.000 0.251 132 V C 2.609 178.709 176.094 0.010 0.000 1.062 132 V CA 2.107 64.393 62.300 -0.024 0.000 1.038 132 V CB -0.400 31.379 31.823 -0.074 0.000 0.646 132 V HN 0.236 nan 8.190 nan 0.000 0.447 133 R N -0.626 119.879 120.500 0.007 0.000 2.115 133 R HA -0.083 4.257 4.340 -0.000 0.000 0.226 133 R C 2.007 178.322 176.300 0.024 0.000 1.100 133 R CA 1.343 57.451 56.100 0.013 0.000 0.980 133 R CB -0.090 30.213 30.300 0.006 0.000 0.875 133 R HN 0.630 nan 8.270 nan 0.000 0.445 134 E N -0.081 120.140 120.200 0.034 0.000 2.447 134 E HA 0.180 4.530 4.350 -0.000 0.000 0.204 134 E C -0.139 176.494 176.600 0.055 0.000 0.977 134 E CA -0.269 56.153 56.400 0.037 0.000 0.950 134 E CB 0.782 30.501 29.700 0.033 0.000 0.975 134 E HN 0.177 nan 8.360 nan 0.000 0.496 135 A N 1.487 124.356 122.820 0.081 0.000 2.498 135 A HA -0.034 4.286 4.320 -0.000 0.000 0.239 135 A C 0.146 177.790 177.584 0.099 0.000 1.068 135 A CA 0.039 52.143 52.037 0.112 0.000 0.766 135 A CB 0.160 19.253 19.000 0.155 0.000 1.003 135 A HN 0.010 nan 8.150 nan 0.000 0.497 136 D N 0.595 121.053 120.400 0.097 0.000 2.149 136 D HA -0.029 4.611 4.640 -0.000 0.000 0.198 136 D C 0.176 176.573 176.300 0.160 0.000 0.990 136 D CA 1.529 55.587 54.000 0.097 0.000 0.839 136 D CB -0.056 40.790 40.800 0.076 0.000 0.948 136 D HN 0.550 nan 8.370 nan 0.000 0.460 137 I N 0.530 121.201 120.570 0.168 0.000 2.499 137 I HA 0.261 4.431 4.170 -0.000 0.000 0.288 137 I C -1.332 174.924 176.117 0.233 0.000 1.048 137 I CA -1.018 60.414 61.300 0.220 0.000 1.062 137 I CB 2.523 40.637 38.000 0.190 0.000 1.238 137 I HN -0.132 nan 8.210 nan 0.000 0.426 138 L N 7.107 128.486 121.223 0.260 0.000 2.296 138 L HA 0.527 4.867 4.340 -0.000 0.000 0.286 138 L C -1.362 175.760 176.870 0.419 0.000 1.023 138 L CA -0.028 54.990 54.840 0.296 0.000 0.812 138 L CB 1.511 43.707 42.059 0.228 0.000 1.223 138 L HN 0.605 nan 8.230 nan 0.000 0.421 139 W N 7.869 129.328 121.300 0.265 0.000 2.656 139 W HA 0.517 5.177 4.660 -0.000 0.000 0.327 139 W C -1.897 174.850 176.519 0.380 0.000 1.041 139 W CA -0.879 56.621 57.345 0.258 0.000 1.229 139 W CB 1.785 31.344 29.460 0.165 0.000 1.397 139 W HN 0.539 nan 8.180 nan 0.000 0.479 140 F N 1.943 121.890 119.950 -0.005 0.000 2.685 140 F HA 0.770 5.297 4.527 -0.000 0.000 0.315 140 F C -0.792 175.143 175.800 0.225 0.000 1.126 140 F CA -0.975 57.174 58.000 0.248 0.000 0.950 140 F CB 1.315 40.522 39.000 0.346 0.000 1.360 140 F HN 0.190 nan 8.300 nan 0.000 0.469 141 T N -0.324 114.524 114.554 0.489 0.000 2.924 141 T HA 0.430 4.780 4.350 -0.000 0.000 0.291 141 T C 0.231 175.314 174.700 0.638 0.000 1.045 141 T CA -0.611 61.737 62.100 0.413 0.000 1.015 141 T CB 1.790 70.892 68.868 0.391 0.000 1.103 141 T HN 1.006 nan 8.240 nan 0.000 0.496 142 L N 1.896 123.523 121.223 0.673 0.000 2.131 142 L HA 0.061 4.401 4.340 -0.000 0.000 0.210 142 L C 2.457 179.772 176.870 0.741 0.000 1.092 142 L CA 2.080 57.392 54.840 0.786 0.000 0.759 142 L CB -1.379 41.051 42.059 0.619 0.000 0.903 142 L HN 0.959 nan 8.230 nan 0.000 0.435 143 T N -0.486 114.383 114.554 0.526 0.000 2.833 143 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 143 T C 1.696 176.420 174.700 0.041 0.000 1.054 143 T CA 1.120 63.397 62.100 0.295 0.000 1.135 143 T CB -0.796 68.222 68.868 0.251 0.000 0.869 143 T HN 0.615 nan 8.240 nan 0.000 0.466 144 G N 0.236 109.064 108.800 0.046 0.000 2.499 144 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.221 144 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.221 144 G C 0.967 175.509 174.900 -0.597 0.000 1.109 144 G CA 0.370 45.246 45.100 -0.372 0.000 0.749 144 G HN 0.509 nan 8.290 nan 0.000 0.568 145 F N 1.297 121.112 119.950 -0.226 0.000 2.765 145 F HA 0.102 4.629 4.527 -0.000 0.000 0.302 145 F C 2.701 178.386 175.800 -0.191 0.000 1.111 145 F CA 0.591 58.543 58.000 -0.080 0.000 1.359 145 F CB 0.315 39.440 39.000 0.209 0.000 1.097 145 F HN 0.192 nan 8.300 nan 0.000 0.577 146 S N -0.770 114.659 115.700 -0.452 0.000 2.402 146 S HA -0.037 4.433 4.470 -0.000 0.000 0.229 146 S C 0.473 174.706 174.600 -0.612 0.000 1.021 146 S CA 0.611 58.102 58.200 -1.182 0.000 0.974 146 S CB -0.236 62.157 63.200 -1.345 0.000 0.800 146 S HN 0.412 nan 8.310 nan 0.000 0.484 147 E N 0.105 120.075 120.200 -0.383 0.000 2.390 147 E HA 0.380 4.730 4.350 -0.000 0.000 0.277 147 E C -1.321 175.159 176.600 -0.200 0.000 0.939 147 E CA -0.916 55.327 56.400 -0.262 0.000 0.769 147 E CB 1.278 30.810 29.700 -0.280 0.000 1.251 147 E HN 0.121 nan 8.360 nan 0.000 0.450 148 E N 2.117 122.229 120.200 -0.146 0.000 2.373 148 E HA 0.103 4.453 4.350 -0.000 0.000 0.263 148 E C -1.661 174.875 176.600 -0.107 0.000 1.073 148 E CA -1.689 54.639 56.400 -0.120 0.000 0.894 148 E CB 0.692 30.340 29.700 -0.087 0.000 1.008 148 E HN 0.309 nan 8.360 nan 0.000 0.420 149 P HA -0.021 nan 4.420 nan 0.000 0.245 149 P C 1.214 178.449 177.300 -0.110 0.000 1.212 149 P CA 0.459 63.506 63.100 -0.089 0.000 0.774 149 P CB 0.460 32.123 31.700 -0.061 0.000 0.999 150 S N 0.637 116.268 115.700 -0.115 0.000 2.370 150 S HA -0.213 4.257 4.470 -0.000 0.000 0.226 150 S C 2.212 176.720 174.600 -0.154 0.000 1.033 150 S CA 1.176 59.324 58.200 -0.087 0.000 1.011 150 S CB -0.713 62.432 63.200 -0.092 0.000 0.852 150 S HN 0.083 nan 8.310 nan 0.000 0.457 151 R N 0.144 120.481 120.500 -0.273 0.000 2.082 151 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 151 R C 2.455 178.530 176.300 -0.375 0.000 1.136 151 R CA 1.879 57.738 56.100 -0.402 0.000 0.935 151 R CB -1.237 28.942 30.300 -0.203 0.000 0.842 151 R HN 0.498 nan 8.270 nan 0.000 0.430 152 G N -0.615 108.038 108.800 -0.244 0.000 2.440 152 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 152 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 152 G C 1.343 176.113 174.900 -0.218 0.000 1.154 152 G CA 1.364 46.331 45.100 -0.222 0.000 0.767 152 G HN 0.407 nan 8.290 nan 0.000 0.552 153 T N 0.292 114.732 114.554 -0.189 0.000 2.708 153 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 153 T C 2.082 176.622 174.700 -0.267 0.000 1.037 153 T CA 1.619 63.603 62.100 -0.193 0.000 1.146 153 T CB -0.373 68.397 68.868 -0.163 0.000 0.865 153 T HN 0.441 nan 8.240 nan 0.000 0.435 154 H N 1.014 119.830 119.070 -0.423 0.000 2.353 154 H HA 0.010 4.566 4.556 -0.000 0.000 0.298 154 H C 2.573 177.663 175.328 -0.397 0.000 1.103 154 H CA 1.509 57.243 56.048 -0.524 0.000 1.293 154 H CB -0.073 29.069 29.762 -1.033 0.000 1.372 154 H HN 0.229 nan 8.280 nan 0.000 0.501 155 R N 0.111 120.405 120.500 -0.343 0.000 2.073 155 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 155 R C 2.335 178.567 176.300 -0.113 0.000 1.134 155 R CA 1.576 57.448 56.100 -0.380 0.000 0.952 155 R CB -0.158 29.726 30.300 -0.694 0.000 0.850 155 R HN 0.481 nan 8.270 nan 0.000 0.433 156 E N 0.960 121.074 120.200 -0.144 0.000 2.051 156 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 156 E C 1.981 178.539 176.600 -0.070 0.000 0.991 156 E CA 1.179 57.528 56.400 -0.086 0.000 0.799 156 E CB -0.036 29.603 29.700 -0.102 0.000 0.748 156 E HN 0.259 nan 8.360 nan 0.000 0.449 157 I N 0.808 121.304 120.570 -0.123 0.000 2.118 157 I HA -0.336 3.834 4.170 -0.000 0.000 0.241 157 I C 2.475 178.547 176.117 -0.076 0.000 1.070 157 I CA 1.192 62.415 61.300 -0.129 0.000 1.327 157 I CB -0.238 37.627 38.000 -0.224 0.000 1.034 157 I HN 0.225 nan 8.210 nan 0.000 0.405 158 L N -0.220 120.969 121.223 -0.057 0.000 2.141 158 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 158 L C 2.579 179.486 176.870 0.062 0.000 1.094 158 L CA 1.287 56.126 54.840 -0.003 0.000 0.763 158 L CB -0.791 41.278 42.059 0.016 0.000 0.908 158 L HN 0.285 nan 8.230 nan 0.000 0.437 159 T N -1.874 112.740 114.554 0.101 0.000 2.708 159 T HA -0.233 4.117 4.350 -0.000 0.000 0.266 159 T C 1.940 176.679 174.700 0.064 0.000 1.037 159 T CA 2.059 64.222 62.100 0.106 0.000 1.146 159 T CB -0.312 68.631 68.868 0.124 0.000 0.865 159 T HN 0.263 nan 8.240 nan 0.000 0.435 160 T N 0.804 115.376 114.554 0.029 0.000 2.867 160 T HA -0.058 4.291 4.350 -0.000 0.000 0.268 160 T C 2.086 176.794 174.700 0.012 0.000 1.057 160 T CA 1.067 63.174 62.100 0.012 0.000 1.136 160 T CB -0.198 68.664 68.868 -0.009 0.000 0.874 160 T HN 0.288 nan 8.240 nan 0.000 0.466 161 R N 0.631 121.138 120.500 0.012 0.000 2.152 161 R HA 0.103 4.443 4.340 -0.000 0.000 0.232 161 R C 1.273 177.588 176.300 0.024 0.000 1.117 161 R CA 1.108 57.219 56.100 0.018 0.000 0.981 161 R CB -0.446 29.868 30.300 0.023 0.000 0.870 161 R HN 0.337 nan 8.270 nan 0.000 0.451 162 A N 0.767 123.608 122.820 0.035 0.000 2.783 162 A HA -0.258 4.062 4.320 -0.000 0.000 0.292 162 A C 0.043 177.629 177.584 0.004 0.000 1.495 162 A CA 0.982 53.034 52.037 0.025 0.000 0.787 162 A CB -2.333 16.675 19.000 0.014 0.000 1.017 162 A HN 0.833 nan 8.150 nan 0.000 0.516 163 N N -2.813 115.895 118.700 0.013 0.000 2.741 163 N HA -0.239 4.501 4.740 -0.000 0.000 0.250 163 N C 0.090 175.599 175.510 -0.002 0.000 1.115 163 N CA 1.826 54.877 53.050 0.002 0.000 0.724 163 N CB -1.516 36.945 38.487 -0.044 0.000 1.090 163 N HN 1.274 nan 8.380 nan 0.000 0.558 164 R N -0.067 120.434 120.500 0.003 0.000 2.643 164 R HA 0.299 4.639 4.340 -0.000 0.000 0.270 164 R C -0.085 176.195 176.300 -0.033 0.000 1.061 164 R CA -0.359 55.730 56.100 -0.019 0.000 1.107 164 R CB 0.713 31.004 30.300 -0.015 0.000 0.999 164 R HN 0.115 nan 8.270 nan 0.000 0.460 165 R N 2.255 122.688 120.500 -0.113 0.000 2.522 165 R HA 0.051 4.391 4.340 -0.000 0.000 0.284 165 R C -0.295 175.842 176.300 -0.273 0.000 1.032 165 R CA 0.111 56.045 56.100 -0.276 0.000 1.049 165 R CB 0.314 30.341 30.300 -0.454 0.000 0.956 165 R HN 0.609 nan 8.270 nan 0.000 0.422 166 H N 1.426 120.525 119.070 0.049 0.000 2.459 166 H HA 0.215 4.771 4.556 -0.000 0.000 0.332 166 H C -0.342 175.050 175.328 0.107 0.000 1.094 166 H CA -0.508 55.579 56.048 0.066 0.000 1.224 166 H CB 2.074 31.874 29.762 0.062 0.000 1.449 166 H HN 0.426 nan 8.280 nan 0.000 0.484 167 T N 5.105 119.792 114.554 0.222 0.000 2.864 167 T HA 0.376 4.726 4.350 -0.000 0.000 0.310 167 T C 0.581 175.424 174.700 0.239 0.000 1.040 167 T CA -0.525 61.725 62.100 0.249 0.000 0.977 167 T CB 0.144 69.141 68.868 0.215 0.000 0.976 167 T HN 0.368 nan 8.240 nan 0.000 0.459 168 I N 3.792 124.461 120.570 0.166 0.000 2.362 168 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 168 I C -0.805 174.986 176.117 -0.544 0.000 0.994 168 I CA -0.919 60.309 61.300 -0.121 0.000 1.158 168 I CB 1.231 39.147 38.000 -0.139 0.000 1.315 168 I HN 0.455 nan 8.210 nan 0.000 0.451 169 F N 6.813 126.310 119.950 -0.755 0.000 2.332 169 F HA 0.344 4.871 4.527 -0.000 0.000 0.368 169 F C -0.071 175.274 175.800 -0.758 0.000 1.110 169 F CA -1.511 55.828 58.000 -1.101 0.000 1.087 169 F CB 0.552 39.189 39.000 -0.605 0.000 1.235 169 F HN 0.381 nan 8.300 nan 0.000 0.470 170 D N 6.096 126.091 120.400 -0.675 0.000 2.325 170 D HA 0.130 4.770 4.640 -0.000 0.000 0.251 170 D C 0.949 177.002 176.300 -0.411 0.000 1.196 170 D CA -0.023 53.701 54.000 -0.460 0.000 0.866 170 D CB 0.843 41.528 40.800 -0.193 0.000 1.101 170 D HN 0.693 nan 8.370 nan 0.000 0.476 171 L N 2.459 123.356 121.223 -0.544 0.000 2.622 171 L HA -0.011 4.329 4.340 -0.000 0.000 0.233 171 L C 0.655 177.464 176.870 -0.102 0.000 1.156 171 L CA -0.022 54.479 54.840 -0.565 0.000 0.866 171 L CB -0.673 41.066 42.059 -0.533 0.000 0.980 171 L HN 0.505 nan 8.230 nan 0.000 0.448 172 D N 0.833 121.248 120.400 0.025 0.000 7.440 172 D HA -0.308 4.332 4.640 -0.000 0.000 0.167 172 D C -0.549 175.921 176.300 0.283 0.000 1.214 172 D CA 0.718 54.824 54.000 0.177 0.000 0.876 172 D CB -0.456 40.487 40.800 0.238 0.000 1.561 172 D HN 0.220 nan 8.370 nan 0.000 0.883 173 Y N 3.855 124.207 120.300 0.087 0.000 2.334 173 Y HA 0.469 5.019 4.550 -0.000 0.000 0.336 173 Y C -0.460 175.479 175.900 0.065 0.000 0.960 173 Y CA -1.006 57.150 58.100 0.093 0.000 1.164 173 Y CB 0.899 39.349 38.460 -0.017 0.000 1.155 173 Y HN 0.179 nan 8.280 nan 0.000 0.478 174 R N 7.998 128.202 120.500 -0.493 0.000 2.422 174 R HA 0.342 4.682 4.340 -0.000 0.000 0.307 174 R C -2.718 173.102 176.300 -0.799 0.000 1.004 174 R CA -1.866 53.829 56.100 -0.675 0.000 0.882 174 R CB 1.364 31.123 30.300 -0.902 0.000 1.164 174 R HN 0.513 nan 8.270 nan 0.000 0.489 178 W N 1.711 123.070 121.300 0.098 0.000 2.781 178 W HA 0.557 5.217 4.660 -0.000 0.000 0.345 178 W C 1.385 177.945 176.519 0.069 0.000 1.085 178 W CA -0.443 56.960 57.345 0.096 0.000 1.198 178 W CB 0.902 30.452 29.460 0.149 0.000 1.423 178 W HN -0.321 nan 8.180 nan 0.000 0.532 179 E N 0.716 121.105 120.200 0.314 0.000 2.152 179 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 179 E C 0.429 177.147 176.600 0.197 0.000 0.983 179 E CA 0.988 57.505 56.400 0.196 0.000 0.818 179 E CB 0.056 29.846 29.700 0.150 0.000 0.758 179 E HN 0.360 nan 8.360 nan 0.000 0.467 180 S N -1.282 114.569 115.700 0.252 0.000 2.570 180 S HA 0.329 4.799 4.470 -0.000 0.000 0.270 180 S C -2.499 172.195 174.600 0.156 0.000 1.149 180 S CA -1.256 57.048 58.200 0.173 0.000 0.837 180 S CB 2.428 65.693 63.200 0.108 0.000 1.124 180 S HN -0.300 nan 8.310 nan 0.000 0.465 181 P HA -0.086 nan 4.420 nan 0.000 0.218 181 P C 1.083 178.294 177.300 -0.148 0.000 1.149 181 P CA 1.232 64.306 63.100 -0.042 0.000 0.817 181 P CB 0.029 31.693 31.700 -0.061 0.000 0.785 182 E N 0.161 120.320 120.200 -0.067 0.000 2.077 182 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 182 E C 2.166 178.724 176.600 -0.070 0.000 0.989 182 E CA 0.937 57.297 56.400 -0.066 0.000 0.800 182 E CB -0.317 29.372 29.700 -0.017 0.000 0.746 182 E HN 0.426 nan 8.360 nan 0.000 0.452 183 E N 0.594 120.787 120.200 -0.012 0.000 2.077 183 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 183 E C 2.047 178.521 176.600 -0.210 0.000 0.989 183 E CA 0.950 57.382 56.400 0.053 0.000 0.800 183 E CB -0.021 29.848 29.700 0.281 0.000 0.746 183 E HN 0.194 nan 8.360 nan 0.000 0.452 184 A N 0.379 122.800 122.820 -0.664 0.000 1.877 184 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 184 A C 2.405 179.620 177.584 -0.616 0.000 1.186 184 A CA 2.070 53.274 52.037 -1.389 0.000 0.620 184 A CB -1.057 17.061 19.000 -1.470 0.000 0.822 184 A HN 0.327 nan 8.150 nan 0.000 0.443 185 T N -0.162 114.152 114.554 -0.400 0.000 2.665 185 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 185 T C 1.981 176.602 174.700 -0.132 0.000 1.035 185 T CA 1.876 63.834 62.100 -0.236 0.000 1.151 185 T CB -0.255 68.502 68.868 -0.186 0.000 0.862 185 T HN 0.633 nan 8.240 nan 0.000 0.438 186 K N 0.437 120.778 120.400 -0.098 0.000 2.032 186 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 186 K C 2.423 179.033 176.600 0.016 0.000 1.048 186 K CA 1.251 57.529 56.287 -0.014 0.000 0.927 186 K CB -0.027 32.483 32.500 0.017 0.000 0.712 186 K HN 0.219 nan 8.250 nan 0.000 0.441 187 Q N -0.062 119.729 119.800 -0.015 0.000 2.119 187 Q HA -0.072 4.268 4.340 -0.000 0.000 0.201 187 Q C 2.149 178.046 176.000 -0.172 0.000 0.972 187 Q CA 1.417 57.202 55.803 -0.031 0.000 0.847 187 Q CB -0.312 28.520 28.738 0.157 0.000 0.903 187 Q HN 0.444 nan 8.270 nan 0.000 0.433 188 A N 1.240 124.015 122.820 -0.075 0.000 1.933 188 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 188 A C 2.088 179.748 177.584 0.125 0.000 1.175 188 A CA 1.852 53.958 52.037 0.114 0.000 0.628 188 A CB -0.396 18.666 19.000 0.105 0.000 0.814 188 A HN 0.335 nan 8.150 nan 0.000 0.444 189 E N -0.940 119.297 120.200 0.062 0.000 2.077 189 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 189 E C 1.705 178.372 176.600 0.110 0.000 0.989 189 E CA 1.642 58.085 56.400 0.072 0.000 0.800 189 E CB -0.559 29.170 29.700 0.049 0.000 0.746 189 E HN 0.711 nan 8.360 nan 0.000 0.452 190 W N 0.651 121.929 121.300 -0.037 0.000 2.379 190 W HA -0.075 4.585 4.660 -0.000 0.000 0.307 190 W C 2.267 178.814 176.519 0.047 0.000 1.200 190 W CA 2.395 59.756 57.345 0.027 0.000 1.297 190 W CB -0.497 28.965 29.460 0.004 0.000 1.140 190 W HN 0.169 nan 8.180 nan 0.000 0.507 191 A N 0.360 123.262 122.820 0.136 0.000 1.908 191 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 191 A C 2.011 179.554 177.584 -0.067 0.000 1.181 191 A CA 1.887 53.840 52.037 -0.140 0.000 0.627 191 A CB -1.161 17.263 19.000 -0.961 0.000 0.818 191 A HN 0.408 nan 8.150 nan 0.000 0.445 192 L N -0.843 120.425 121.223 0.074 0.000 2.131 192 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 192 L C 2.716 179.569 176.870 -0.028 0.000 1.092 192 L CA 1.460 56.391 54.840 0.151 0.000 0.759 192 L CB -0.484 41.667 42.059 0.154 0.000 0.903 192 L HN 0.501 nan 8.230 nan 0.000 0.435 193 Q N -1.056 118.641 119.800 -0.171 0.000 2.437 193 Q HA -0.147 4.193 4.340 -0.000 0.000 0.210 193 Q C 0.682 176.244 176.000 -0.731 0.000 0.972 193 Q CA 0.890 56.442 55.803 -0.419 0.000 0.903 193 Q CB 0.082 28.506 28.738 -0.523 0.000 0.967 193 Q HN 0.626 nan 8.270 nan 0.000 0.486 194 H N -1.492 117.359 119.070 -0.365 0.000 2.581 194 H HA 0.319 4.875 4.556 -0.000 0.000 0.275 194 H C -0.550 174.733 175.328 -0.075 0.000 1.126 194 H CA -0.232 55.627 56.048 -0.314 0.000 1.097 194 H CB 0.925 30.327 29.762 -0.600 0.000 1.626 194 H HN -0.086 nan 8.280 nan 0.000 0.565 195 S N -0.734 115.005 115.700 0.066 0.000 2.600 195 S HA 0.245 4.715 4.470 -0.000 0.000 0.300 195 S C 1.146 175.801 174.600 0.092 0.000 1.087 195 S CA -0.299 58.004 58.200 0.172 0.000 0.965 195 S CB 1.924 65.292 63.200 0.280 0.000 1.089 195 S HN 0.501 nan 8.310 nan 0.000 0.496 196 T N -1.945 112.676 114.554 0.111 0.000 3.015 196 T HA 0.298 4.648 4.350 -0.000 0.000 0.250 196 T C 0.185 174.936 174.700 0.086 0.000 1.057 196 T CA 0.139 62.287 62.100 0.079 0.000 1.066 196 T CB -0.026 68.885 68.868 0.073 0.000 0.959 196 T HN 0.323 nan 8.240 nan 0.000 0.488 197 V N 1.336 121.305 119.914 0.091 0.000 2.686 197 V HA 0.828 4.948 4.120 -0.000 0.000 0.306 197 V C -0.541 175.554 176.094 0.002 0.000 1.065 197 V CA -1.170 61.161 62.300 0.052 0.000 0.894 197 V CB 1.488 33.347 31.823 0.059 0.000 1.004 197 V HN 0.608 nan 8.190 nan 0.000 0.424 198 A N 3.862 126.662 122.820 -0.033 0.000 2.355 198 A HA 0.943 5.263 4.320 -0.000 0.000 0.317 198 A C -1.093 176.404 177.584 -0.145 0.000 1.094 198 A CA -0.619 51.337 52.037 -0.135 0.000 0.764 198 A CB 1.854 20.774 19.000 -0.134 0.000 1.230 198 A HN 0.797 nan 8.150 nan 0.000 0.448 199 V N 1.452 121.229 119.914 -0.228 0.000 2.525 199 V HA 0.847 4.967 4.120 -0.000 0.000 0.299 199 V C 0.410 176.395 176.094 -0.182 0.000 1.034 199 V CA 0.225 62.449 62.300 -0.127 0.000 0.863 199 V CB 1.431 33.246 31.823 -0.013 0.000 0.999 199 V HN 1.501 nan 8.190 nan 0.000 0.423 200 G N 3.258 111.969 108.800 -0.148 0.000 2.646 200 G HA2 0.530 4.490 3.960 -0.000 0.000 0.291 200 G HA3 0.530 4.490 3.960 -0.000 0.000 0.291 200 G C -1.176 173.656 174.900 -0.114 0.000 1.445 200 G CA -0.789 44.226 45.100 -0.141 0.000 0.814 200 G HN 0.757 nan 8.290 nan 0.000 0.495 201 N N -0.862 117.786 118.700 -0.087 0.000 2.366 201 N HA 0.503 5.243 4.740 -0.000 0.000 0.277 201 N C 1.586 177.058 175.510 -0.062 0.000 1.275 201 N CA 0.485 53.493 53.050 -0.069 0.000 0.964 201 N CB 0.141 38.604 38.487 -0.040 0.000 1.167 201 N HN 0.795 nan 8.380 nan 0.000 0.568 202 K N -0.114 120.258 120.400 -0.046 0.000 2.009 202 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 202 K C 1.947 178.514 176.600 -0.056 0.000 1.049 202 K CA 2.256 58.514 56.287 -0.047 0.000 0.929 202 K CB -1.519 30.963 32.500 -0.031 0.000 0.714 202 K HN 0.779 nan 8.250 nan 0.000 0.440 203 E N 0.401 120.579 120.200 -0.036 0.000 2.153 203 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 203 E C 2.118 178.663 176.600 -0.091 0.000 0.988 203 E CA 1.423 57.799 56.400 -0.039 0.000 0.811 203 E CB 0.020 29.738 29.700 0.029 0.000 0.746 203 E HN 0.783 nan 8.360 nan 0.000 0.466 204 E N -0.247 119.914 120.200 -0.066 0.000 2.072 204 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 204 E C 1.984 178.476 176.600 -0.181 0.000 0.982 204 E CA 1.095 57.427 56.400 -0.114 0.000 0.803 204 E CB -0.125 29.532 29.700 -0.070 0.000 0.755 204 E HN 0.281 nan 8.360 nan 0.000 0.453 205 C N 0.954 120.165 119.300 -0.147 0.000 2.425 205 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 205 C C 2.590 177.493 174.990 -0.145 0.000 1.280 205 C CA 0.699 59.631 59.018 -0.143 0.000 1.744 205 C CB -0.610 27.065 27.740 -0.108 0.000 1.989 205 C HN 0.456 nan 8.230 nan 0.000 0.491 206 E N 1.479 121.592 120.200 -0.145 0.000 2.051 206 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 206 E C 1.964 178.437 176.600 -0.211 0.000 0.991 206 E CA 1.422 57.732 56.400 -0.151 0.000 0.799 206 E CB -0.350 29.271 29.700 -0.132 0.000 0.748 206 E HN 0.413 nan 8.360 nan 0.000 0.449 207 I N 0.710 121.091 120.570 -0.315 0.000 2.163 207 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 207 I C 2.322 178.261 176.117 -0.296 0.000 1.085 207 I CA 1.513 62.557 61.300 -0.427 0.000 1.347 207 I CB -1.557 35.976 38.000 -0.778 0.000 1.044 207 I HN 0.220 nan 8.210 nan 0.000 0.408 208 A N 0.409 123.085 122.820 -0.241 0.000 1.872 208 A HA -0.071 4.249 4.320 -0.000 0.000 0.214 208 A C 1.927 179.442 177.584 -0.116 0.000 1.187 208 A CA 2.281 54.217 52.037 -0.168 0.000 0.614 208 A CB -0.455 18.434 19.000 -0.185 0.000 0.826 208 A HN 0.378 nan 8.150 nan 0.000 0.442 209 V N -5.720 114.125 119.914 -0.114 0.000 3.372 209 V HA 0.584 4.704 4.120 -0.000 0.000 0.304 209 V C 1.010 177.057 176.094 -0.080 0.000 1.530 209 V CA 0.529 62.780 62.300 -0.082 0.000 1.080 209 V CB -0.603 31.179 31.823 -0.069 0.000 0.929 209 V HN 1.600 nan 8.190 nan 0.000 0.455 210 G N 0.793 109.535 108.800 -0.097 0.000 2.225 210 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.267 210 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.267 210 G C -0.121 174.738 174.900 -0.069 0.000 1.024 210 G CA 0.825 45.874 45.100 -0.085 0.000 0.784 210 G HN 0.676 nan 8.290 nan 0.000 0.507 211 E N -1.130 119.028 120.200 -0.071 0.000 2.238 211 E HA 0.562 4.912 4.350 -0.000 0.000 0.267 211 E C 0.447 177.010 176.600 -0.061 0.000 0.887 211 E CA -0.462 55.904 56.400 -0.057 0.000 0.769 211 E CB 1.760 31.430 29.700 -0.049 0.000 1.187 211 E HN 0.028 nan 8.360 nan 0.000 0.416 212 T N 0.696 115.221 114.554 -0.050 0.000 3.018 212 T HA 0.036 4.386 4.350 -0.000 0.000 0.246 212 T C 0.275 174.953 174.700 -0.036 0.000 1.026 212 T CA 0.910 62.982 62.100 -0.046 0.000 1.081 212 T CB 0.365 69.208 68.868 -0.041 0.000 0.970 212 T HN 0.599 nan 8.240 nan 0.000 0.475 213 E N 3.107 123.289 120.200 -0.030 0.000 2.324 213 E HA 0.208 4.558 4.350 -0.000 0.000 0.271 213 E C -1.618 174.967 176.600 -0.025 0.000 1.028 213 E CA -1.571 54.815 56.400 -0.023 0.000 0.890 213 E CB -0.129 29.560 29.700 -0.019 0.000 1.004 213 E HN 0.257 nan 8.360 nan 0.000 0.431 214 P HA -0.208 nan 4.420 nan 0.000 0.218 214 P C 1.057 178.347 177.300 -0.017 0.000 1.149 214 P CA 1.204 64.291 63.100 -0.021 0.000 0.817 214 P CB 0.458 32.149 31.700 -0.015 0.000 0.785 215 E N -0.029 120.164 120.200 -0.012 0.000 2.072 215 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 215 E C 2.380 178.971 176.600 -0.014 0.000 0.985 215 E CA 0.674 57.068 56.400 -0.010 0.000 0.801 215 E CB -0.067 29.629 29.700 -0.006 0.000 0.750 215 E HN 0.008 nan 8.360 nan 0.000 0.452 216 R N -0.149 120.340 120.500 -0.018 0.000 2.092 216 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 216 R C 2.238 178.521 176.300 -0.028 0.000 1.119 216 R CA 1.161 57.248 56.100 -0.022 0.000 0.970 216 R CB -0.175 30.111 30.300 -0.023 0.000 0.864 216 R HN 0.156 nan 8.270 nan 0.000 0.440 217 A N 0.023 122.823 122.820 -0.034 0.000 1.883 217 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 217 A C 2.292 179.852 177.584 -0.040 0.000 1.186 217 A CA 1.831 53.842 52.037 -0.044 0.000 0.624 217 A CB -1.291 17.677 19.000 -0.053 0.000 0.822 217 A HN 0.541 nan 8.150 nan 0.000 0.444 218 G N -1.023 107.759 108.800 -0.030 0.000 2.421 218 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 218 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 218 G C 1.788 176.677 174.900 -0.019 0.000 1.171 218 G CA 2.312 47.398 45.100 -0.022 0.000 0.775 218 G HN 0.811 nan 8.290 nan 0.000 0.543 219 R N 0.559 121.049 120.500 -0.017 0.000 2.096 219 R HA 0.282 4.622 4.340 -0.000 0.000 0.235 219 R C 2.865 179.152 176.300 -0.021 0.000 1.127 219 R CA 2.155 58.245 56.100 -0.016 0.000 0.968 219 R CB -1.320 28.971 30.300 -0.015 0.000 0.861 219 R HN 0.623 nan 8.270 nan 0.000 0.440 220 A N 0.832 123.636 122.820 -0.026 0.000 1.902 220 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 220 A C 2.508 180.073 177.584 -0.031 0.000 1.181 220 A CA 1.449 53.468 52.037 -0.030 0.000 0.623 220 A CB -0.319 18.659 19.000 -0.038 0.000 0.818 220 A HN 0.460 nan 8.150 nan 0.000 0.443 221 L N -0.598 120.605 121.223 -0.033 0.000 2.083 221 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 221 L C 2.525 179.383 176.870 -0.019 0.000 1.083 221 L CA 0.914 55.736 54.840 -0.029 0.000 0.752 221 L CB -0.474 41.561 42.059 -0.040 0.000 0.899 221 L HN 0.371 nan 8.230 nan 0.000 0.433 222 L N -0.601 120.611 121.223 -0.017 0.000 2.046 222 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 222 L C 2.491 179.349 176.870 -0.020 0.000 1.077 222 L CA 1.303 56.134 54.840 -0.014 0.000 0.747 222 L CB -0.516 41.537 42.059 -0.010 0.000 0.896 222 L HN 0.296 nan 8.230 nan 0.000 0.432 223 E N -0.320 119.866 120.200 -0.022 0.000 2.153 223 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 223 E C 2.226 178.806 176.600 -0.032 0.000 0.988 223 E CA 0.645 57.029 56.400 -0.026 0.000 0.811 223 E CB 0.055 29.740 29.700 -0.024 0.000 0.746 223 E HN 0.292 nan 8.360 nan 0.000 0.466 224 R N -0.813 119.669 120.500 -0.031 0.000 2.189 224 R HA -0.015 4.325 4.340 -0.000 0.000 0.223 224 R C 1.631 177.898 176.300 -0.054 0.000 1.092 224 R CA 1.084 57.161 56.100 -0.037 0.000 0.989 224 R CB -0.017 30.272 30.300 -0.019 0.000 0.876 224 R HN 0.395 nan 8.270 nan 0.000 0.457 225 G N -0.353 108.421 108.800 -0.043 0.000 2.425 225 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.177 225 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.177 225 G C 0.197 175.077 174.900 -0.033 0.000 0.999 225 G CA -0.023 45.044 45.100 -0.055 0.000 0.723 225 G HN 0.239 nan 8.290 nan 0.000 0.491 226 V N 0.308 120.217 119.914 -0.009 0.000 2.963 226 V HA 0.612 4.732 4.120 -0.000 0.000 0.306 226 V C 1.304 177.404 176.094 0.009 0.000 1.077 226 V CA 0.936 63.244 62.300 0.013 0.000 1.124 226 V CB 1.568 33.410 31.823 0.031 0.000 0.987 226 V HN 0.624 nan 8.190 nan 0.000 0.487 227 E N 2.651 122.864 120.200 0.021 0.000 2.400 227 E HA 0.225 4.575 4.350 -0.000 0.000 0.195 227 E C 0.136 176.755 176.600 0.032 0.000 1.012 227 E CA -0.203 56.210 56.400 0.022 0.000 0.875 227 E CB 0.552 30.266 29.700 0.024 0.000 0.859 227 E HN 0.554 nan 8.360 nan 0.000 0.498 228 L N 1.128 122.375 121.223 0.040 0.000 2.482 228 L HA 0.617 4.957 4.340 -0.000 0.000 0.269 228 L C -1.723 175.166 176.870 0.031 0.000 0.967 228 L CA -0.845 54.021 54.840 0.043 0.000 0.851 228 L CB 1.942 44.039 42.059 0.063 0.000 1.242 228 L HN 0.085 nan 8.230 nan 0.000 0.404 229 A N 6.197 129.030 122.820 0.022 0.000 2.303 229 A HA 0.835 5.155 4.320 -0.000 0.000 0.320 229 A C -0.835 176.761 177.584 0.021 0.000 1.192 229 A CA -0.348 51.691 52.037 0.004 0.000 0.821 229 A CB 0.564 19.559 19.000 -0.009 0.000 1.188 229 A HN 0.664 nan 8.150 nan 0.000 0.492 230 I N 3.265 123.848 120.570 0.021 0.000 2.382 230 I HA 0.311 4.481 4.170 -0.000 0.000 0.285 230 I C -0.846 175.269 176.117 -0.004 0.000 1.007 230 I CA -0.649 60.685 61.300 0.057 0.000 1.142 230 I CB 1.913 40.007 38.000 0.157 0.000 1.289 230 I HN 0.309 nan 8.210 nan 0.000 0.453 231 V N 6.756 126.662 119.914 -0.013 0.000 2.347 231 V HA 0.308 4.428 4.120 -0.000 0.000 0.280 231 V C 0.104 176.160 176.094 -0.064 0.000 1.021 231 V CA -0.913 61.358 62.300 -0.048 0.000 0.847 231 V CB 1.153 32.954 31.823 -0.037 0.000 0.990 231 V HN 0.604 nan 8.190 nan 0.000 0.444 232 K N 4.061 124.392 120.400 -0.116 0.000 2.258 232 K HA 0.385 4.705 4.320 -0.000 0.000 0.284 232 K C 0.152 176.705 176.600 -0.079 0.000 1.051 232 K CA -0.170 56.029 56.287 -0.147 0.000 0.923 232 K CB 1.168 33.524 32.500 -0.241 0.000 1.046 232 K HN 0.649 nan 8.250 nan 0.000 0.474 233 Q N 1.813 121.584 119.800 -0.048 0.000 2.155 233 Q HA 0.152 4.492 4.340 -0.000 0.000 0.220 233 Q C 0.742 176.742 176.000 0.001 0.000 0.819 233 Q CA -0.132 55.660 55.803 -0.018 0.000 1.032 233 Q CB 1.145 29.881 28.738 -0.004 0.000 1.151 233 Q HN 1.019 nan 8.270 nan 0.000 0.487 234 G N 2.669 111.468 108.800 -0.001 0.000 2.561 234 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.289 234 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.289 234 G C -1.594 173.339 174.900 0.054 0.000 1.169 234 G CA 0.187 45.304 45.100 0.028 0.000 0.980 234 G HN 0.314 nan 8.290 nan 0.000 0.550 235 P HA 0.063 nan 4.420 nan 0.000 0.230 235 P C 1.150 178.513 177.300 0.105 0.000 1.158 235 P CA 1.552 64.716 63.100 0.108 0.000 0.769 235 P CB 0.000 31.758 31.700 0.096 0.000 0.807 236 K N -0.387 120.052 120.400 0.066 0.000 2.458 236 K HA 0.254 4.574 4.320 -0.000 0.000 0.194 236 K C 1.043 177.669 176.600 0.043 0.000 1.024 236 K CA 0.453 56.773 56.287 0.055 0.000 1.108 236 K CB -0.063 32.459 32.500 0.037 0.000 0.846 236 K HN 0.160 nan 8.250 nan 0.000 0.518 237 G N -0.199 108.626 108.800 0.042 0.000 2.513 237 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.227 237 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.227 237 G C -0.660 174.257 174.900 0.027 0.000 1.176 237 G CA -0.380 44.742 45.100 0.038 0.000 0.967 237 G HN 0.059 nan 8.290 nan 0.000 0.587 243 K N 0.050 120.455 120.400 0.009 0.000 2.362 243 K HA -0.023 4.297 4.320 -0.000 0.000 0.200 243 K C 0.908 177.511 176.600 0.005 0.000 1.046 243 K CA 1.464 57.753 56.287 0.004 0.000 0.952 243 K CB -0.280 32.221 32.500 0.001 0.000 0.753 243 K HN 0.607 nan 8.250 nan 0.000 0.466 244 D N -0.073 120.332 120.400 0.009 0.000 2.423 244 D HA 0.051 4.691 4.640 -0.000 0.000 0.208 244 D C -0.381 175.925 176.300 0.011 0.000 1.068 244 D CA 0.265 54.270 54.000 0.009 0.000 0.860 244 D CB 0.889 41.696 40.800 0.011 0.000 0.992 244 D HN 0.057 nan 8.370 nan 0.000 0.504 245 E N -0.712 119.497 120.200 0.014 0.000 2.321 245 E HA 0.397 4.747 4.350 -0.000 0.000 0.278 245 E C -1.464 175.147 176.600 0.018 0.000 0.902 245 E CA -0.520 55.890 56.400 0.017 0.000 0.758 245 E CB 1.884 31.597 29.700 0.022 0.000 1.213 245 E HN -0.180 nan 8.360 nan 0.000 0.426 246 T N 1.918 116.483 114.554 0.018 0.000 2.879 246 T HA 0.462 4.812 4.350 -0.000 0.000 0.290 246 T C -1.206 173.508 174.700 0.023 0.000 0.993 246 T CA -0.483 61.628 62.100 0.020 0.000 0.975 246 T CB 1.339 70.215 68.868 0.014 0.000 0.981 246 T HN 0.148 nan 8.240 nan 0.000 0.439 247 V N 3.298 123.231 119.914 0.030 0.000 2.638 247 V HA 0.464 4.584 4.120 -0.000 0.000 0.306 247 V C -0.543 175.576 176.094 0.040 0.000 1.052 247 V CA -0.807 61.513 62.300 0.035 0.000 0.885 247 V CB 2.175 34.023 31.823 0.041 0.000 0.999 247 V HN 0.832 nan 8.190 nan 0.000 0.424 248 E N 3.025 123.247 120.200 0.036 0.000 2.187 248 E HA 0.636 4.986 4.350 -0.000 0.000 0.268 248 E C -1.487 175.138 176.600 0.042 0.000 0.896 248 E CA -0.557 55.867 56.400 0.039 0.000 0.766 248 E CB 2.707 32.424 29.700 0.030 0.000 1.142 248 E HN 0.399 nan 8.360 nan 0.000 0.408 249 V N 4.830 124.777 119.914 0.054 0.000 2.495 249 V HA 0.320 4.440 4.120 -0.000 0.000 0.298 249 V C -2.205 173.913 176.094 0.040 0.000 1.031 249 V CA -2.079 60.252 62.300 0.051 0.000 0.871 249 V CB 1.623 33.491 31.823 0.076 0.000 0.988 249 V HN 0.572 nan 8.190 nan 0.000 0.432 250 P HA 0.292 nan 4.420 nan 0.000 0.273 250 P C -2.636 174.631 177.300 -0.055 0.000 1.250 250 P CA -1.390 61.697 63.100 -0.023 0.000 0.793 250 P CB -0.211 31.455 31.700 -0.056 0.000 1.011 251 P HA 0.165 nan 4.420 nan 0.000 0.274 251 P C -0.945 176.191 177.300 -0.273 0.000 1.256 251 P CA -0.119 62.922 63.100 -0.099 0.000 0.795 251 P CB 0.405 32.091 31.700 -0.024 0.000 1.038 252 F N 1.125 120.937 119.950 -0.231 0.000 2.391 252 F HA 0.387 4.914 4.527 -0.000 0.000 0.359 252 F C -0.464 175.255 175.800 -0.134 0.000 1.122 252 F CA -0.857 56.999 58.000 -0.240 0.000 1.120 252 F CB 0.019 38.959 39.000 -0.099 0.000 1.142 252 F HN 0.012 nan 8.300 nan 0.000 0.483 253 F N 6.045 125.672 119.950 -0.538 0.000 2.456 253 F HA 0.474 5.001 4.527 -0.000 0.000 0.358 253 F C 0.197 175.779 175.800 -0.363 0.000 1.095 253 F CA -0.684 57.111 58.000 -0.342 0.000 1.216 253 F CB 0.456 39.291 39.000 -0.276 0.000 1.125 253 F HN 0.345 nan 8.300 nan 0.000 0.549 254 V N -1.036 118.938 119.914 0.099 0.000 3.147 254 V HA 0.557 4.677 4.120 -0.000 0.000 0.306 254 V C -1.268 174.879 176.094 0.087 0.000 1.209 254 V CA -1.303 61.056 62.300 0.099 0.000 1.023 254 V CB 2.057 33.987 31.823 0.180 0.000 1.059 254 V HN 0.421 nan 8.190 nan 0.000 0.435 255 D N 2.144 122.586 120.400 0.071 0.000 2.352 255 D HA 0.469 5.109 4.640 -0.000 0.000 0.245 255 D C 0.061 176.405 176.300 0.074 0.000 1.224 255 D CA 0.213 54.250 54.000 0.061 0.000 0.879 255 D CB 1.315 42.142 40.800 0.045 0.000 1.057 255 D HN 0.589 nan 8.370 nan 0.000 0.491 256 V N 3.917 123.886 119.914 0.092 0.000 2.530 256 V HA 0.161 4.281 4.120 -0.000 0.000 0.282 256 V C 1.387 177.545 176.094 0.107 0.000 1.048 256 V CA -0.081 62.281 62.300 0.103 0.000 0.997 256 V CB 1.198 33.119 31.823 0.164 0.000 0.987 256 V HN 0.520 nan 8.190 nan 0.000 0.477 257 I N 2.545 123.147 120.570 0.054 0.000 3.341 257 I HA 0.210 4.380 4.170 -0.000 0.000 0.243 257 I C 0.640 176.772 176.117 0.026 0.000 1.094 257 I CA 0.371 61.704 61.300 0.055 0.000 1.507 257 I CB 0.273 38.282 38.000 0.015 0.000 1.441 257 I HN 0.593 nan 8.210 nan 0.000 0.465 258 N N 0.890 119.484 118.700 -0.176 0.000 2.531 258 N HA 0.243 4.983 4.740 -0.000 0.000 0.268 258 N C 0.370 175.444 175.510 -0.727 0.000 1.023 258 N CA -0.212 52.539 53.050 -0.498 0.000 0.896 258 N CB 1.783 40.108 38.487 -0.271 0.000 1.233 258 N HN 0.230 nan 8.380 nan 0.000 0.512 259 G N 2.518 110.411 108.800 -1.512 0.000 2.598 259 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.215 259 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.215 259 G C 0.712 175.323 174.900 -0.481 0.000 1.131 259 G CA 0.184 44.786 45.100 -0.830 0.000 0.785 259 G HN 0.526 nan 8.290 nan 0.000 0.539 260 L N 0.203 121.116 121.223 -0.517 0.000 2.525 260 L HA 0.333 4.673 4.340 -0.000 0.000 0.278 260 L C 1.733 178.563 176.870 -0.067 0.000 1.218 260 L CA 0.930 55.668 54.840 -0.170 0.000 0.878 260 L CB 0.527 42.525 42.059 -0.101 0.000 1.127 260 L HN 0.313 nan 8.230 nan 0.000 0.492 261 G N 1.856 110.666 108.800 0.016 0.000 2.184 261 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.264 261 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.264 261 G C 1.022 175.938 174.900 0.027 0.000 0.975 261 G CA 0.671 45.791 45.100 0.034 0.000 0.642 261 G HN 0.898 nan 8.290 nan 0.000 0.536 262 A N 0.275 123.101 122.820 0.011 0.000 1.898 262 A HA 0.326 4.646 4.320 -0.000 0.000 0.216 262 A C 2.817 180.464 177.584 0.105 0.000 1.181 262 A CA 2.172 54.231 52.037 0.038 0.000 0.620 262 A CB -1.006 18.005 19.000 0.018 0.000 0.819 262 A HN 1.603 nan 8.150 nan 0.000 0.442 263 G N -0.114 108.744 108.800 0.098 0.000 2.450 263 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.220 263 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.220 263 G C 1.108 176.142 174.900 0.224 0.000 1.130 263 G CA 1.286 46.471 45.100 0.141 0.000 0.760 263 G HN 0.492 nan 8.290 nan 0.000 0.557 264 D N 0.943 121.431 120.400 0.147 0.000 2.123 264 D HA 0.024 4.664 4.640 -0.000 0.000 0.200 264 D C 2.852 179.179 176.300 0.044 0.000 0.976 264 D CA 1.098 55.149 54.000 0.084 0.000 0.831 264 D CB -0.519 40.310 40.800 0.048 0.000 0.974 264 D HN 0.295 nan 8.370 nan 0.000 0.469 265 A N 0.924 123.785 122.820 0.068 0.000 1.883 265 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 265 A C 2.123 179.780 177.584 0.122 0.000 1.186 265 A CA 1.175 53.249 52.037 0.063 0.000 0.624 265 A CB -1.180 17.845 19.000 0.041 0.000 0.822 265 A HN 0.231 nan 8.150 nan 0.000 0.444 266 F N 1.165 121.141 119.950 0.043 0.000 2.087 266 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 266 F C 2.308 178.166 175.800 0.096 0.000 1.100 266 F CA 1.971 60.020 58.000 0.082 0.000 1.226 266 F CB -0.709 38.349 39.000 0.096 0.000 0.983 266 F HN 0.208 nan 8.300 nan 0.000 0.479 267 G N -0.800 108.155 108.800 0.259 0.000 2.421 267 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 267 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 267 G C 1.908 176.654 174.900 -0.257 0.000 1.171 267 G CA 0.640 45.755 45.100 0.024 0.000 0.775 267 G HN 0.648 nan 8.290 nan 0.000 0.543 268 G N 0.993 109.667 108.800 -0.210 0.000 2.422 268 G HA2 0.062 4.022 3.960 -0.000 0.000 0.218 268 G HA3 0.062 4.022 3.960 -0.000 0.000 0.218 268 G C 2.009 176.961 174.900 0.087 0.000 1.146 268 G CA 1.514 46.562 45.100 -0.086 0.000 0.769 268 G HN 0.644 nan 8.290 nan 0.000 0.547 269 A N 0.383 123.260 122.820 0.095 0.000 1.930 269 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 269 A C 2.321 179.890 177.584 -0.025 0.000 1.175 269 A CA 1.550 53.650 52.037 0.105 0.000 0.627 269 A CB -0.388 18.694 19.000 0.135 0.000 0.815 269 A HN 0.453 nan 8.150 nan 0.000 0.443 270 L N 0.008 121.130 121.223 -0.168 0.000 2.012 270 L HA -0.191 4.148 4.340 -0.000 0.000 0.210 270 L C 2.442 179.234 176.870 -0.131 0.000 1.073 270 L CA 2.284 57.021 54.840 -0.173 0.000 0.748 270 L CB -1.022 40.973 42.059 -0.108 0.000 0.891 270 L HN 0.450 nan 8.230 nan 0.000 0.431 271 C N -0.527 118.727 119.300 -0.078 0.000 2.393 271 C HA -0.257 4.203 4.460 -0.000 0.000 0.276 271 C C 2.698 177.521 174.990 -0.278 0.000 1.215 271 C CA 1.297 60.235 59.018 -0.133 0.000 1.743 271 C CB -1.498 26.190 27.740 -0.087 0.000 2.044 271 C HN 0.805 nan 8.230 nan 0.000 0.464 272 H N 0.700 119.581 119.070 -0.316 0.000 2.319 272 H HA -0.060 4.496 4.556 -0.000 0.000 0.297 272 H C 2.264 177.150 175.328 -0.736 0.000 1.097 272 H CA 2.251 58.047 56.048 -0.419 0.000 1.285 272 H CB -0.773 28.708 29.762 -0.469 0.000 1.368 272 H HN 0.389 nan 8.280 nan 0.000 0.495 273 G N 0.246 108.579 108.800 -0.779 0.000 2.421 273 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 273 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 273 G C 1.829 176.368 174.900 -0.602 0.000 1.171 273 G CA 0.930 45.538 45.100 -0.820 0.000 0.775 273 G HN 0.422 nan 8.290 nan 0.000 0.543 274 L N -0.074 120.882 121.223 -0.445 0.000 2.017 274 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 274 L C 2.916 179.549 176.870 -0.395 0.000 1.073 274 L CA 0.669 55.249 54.840 -0.433 0.000 0.745 274 L CB -0.441 41.223 42.059 -0.658 0.000 0.894 274 L HN 0.176 nan 8.230 nan 0.000 0.432 275 L N -0.968 119.985 121.223 -0.451 0.000 2.131 275 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 275 L C 2.463 179.111 176.870 -0.370 0.000 1.092 275 L CA 0.941 55.571 54.840 -0.350 0.000 0.759 275 L CB -0.442 41.334 42.059 -0.472 0.000 0.903 275 L HN 0.188 nan 8.230 nan 0.000 0.435 276 S N -0.924 114.376 115.700 -0.668 0.000 2.561 276 S HA -0.065 4.405 4.470 -0.000 0.000 0.225 276 S C 0.502 174.846 174.600 -0.426 0.000 0.977 276 S CA 0.123 57.879 58.200 -0.741 0.000 0.926 276 S CB -0.138 62.061 63.200 -1.668 0.000 0.769 276 S HN 0.409 nan 8.310 nan 0.000 0.533 277 E N -0.095 119.933 120.200 -0.287 0.000 2.389 277 E HA -0.178 4.172 4.350 -0.000 0.000 0.243 277 E C -0.903 175.729 176.600 0.054 0.000 1.154 277 E CA 0.128 56.482 56.400 -0.078 0.000 0.723 277 E CB -1.219 28.467 29.700 -0.023 0.000 1.261 277 E HN 0.499 nan 8.360 nan 0.000 0.390 278 W N 0.434 121.653 121.300 -0.134 0.000 2.126 278 W HA 0.243 4.903 4.660 -0.000 0.000 0.346 278 W C -1.586 174.886 176.519 -0.078 0.000 1.279 278 W CA -2.265 55.007 57.345 -0.123 0.000 1.259 278 W CB -0.849 28.504 29.460 -0.179 0.000 1.133 278 W HN -0.028 nan 8.180 nan 0.000 0.592 279 P HA 0.017 nan 4.420 nan 0.000 0.269 279 P C 1.292 178.644 177.300 0.086 0.000 1.209 279 P CA -0.020 63.127 63.100 0.078 0.000 0.776 279 P CB 0.652 32.367 31.700 0.025 0.000 0.876 280 L N 1.557 122.820 121.223 0.067 0.000 2.051 280 L HA -0.262 4.078 4.340 -0.000 0.000 0.214 280 L C 2.328 179.241 176.870 0.071 0.000 1.076 280 L CA 1.737 56.619 54.840 0.069 0.000 0.758 280 L CB -0.575 41.519 42.059 0.058 0.000 0.890 280 L HN 0.542 nan 8.230 nan 0.000 0.433 281 E N 0.346 120.575 120.200 0.049 0.000 2.106 281 E HA -0.293 4.057 4.350 -0.000 0.000 0.192 281 E C 1.962 178.582 176.600 0.033 0.000 0.984 281 E CA 1.236 57.661 56.400 0.040 0.000 0.806 281 E CB -0.405 29.308 29.700 0.022 0.000 0.750 281 E HN 0.486 nan 8.360 nan 0.000 0.458 282 K N 1.281 121.682 120.400 0.001 0.000 2.057 282 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 282 K C 2.268 178.922 176.600 0.090 0.000 1.049 282 K CA 1.265 57.516 56.287 -0.060 0.000 0.931 282 K CB 0.047 32.391 32.500 -0.261 0.000 0.714 282 K HN -0.008 nan 8.250 nan 0.000 0.440 283 V N 1.442 121.470 119.914 0.189 0.000 2.332 283 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 283 V C 2.237 178.419 176.094 0.146 0.000 1.055 283 V CA 1.446 63.886 62.300 0.233 0.000 1.038 283 V CB -0.410 31.483 31.823 0.117 0.000 0.651 283 V HN 0.243 nan 8.190 nan 0.000 0.450 284 L N -0.617 120.677 121.223 0.118 0.000 2.072 284 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 284 L C 2.532 179.489 176.870 0.144 0.000 1.079 284 L CA 1.696 56.617 54.840 0.134 0.000 0.752 284 L CB -0.955 41.200 42.059 0.161 0.000 0.906 284 L HN 0.179 nan 8.230 nan 0.000 0.436 285 R N -1.409 119.165 120.500 0.122 0.000 2.073 285 R HA -0.197 4.143 4.340 -0.000 0.000 0.234 285 R C 2.352 178.711 176.300 0.098 0.000 1.134 285 R CA 1.757 57.914 56.100 0.096 0.000 0.952 285 R CB -0.709 29.624 30.300 0.055 0.000 0.850 285 R HN 0.224 nan 8.270 nan 0.000 0.433 286 F N 1.247 121.191 119.950 -0.011 0.000 2.095 286 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 286 F C 2.303 178.086 175.800 -0.029 0.000 1.104 286 F CA 1.724 59.728 58.000 0.007 0.000 1.232 286 F CB -0.211 38.894 39.000 0.175 0.000 0.987 286 F HN 0.015 nan 8.300 nan 0.000 0.475 287 A N 0.023 122.907 122.820 0.107 0.000 1.929 287 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 287 A C 1.951 179.544 177.584 0.015 0.000 1.176 287 A CA 1.650 53.578 52.037 -0.182 0.000 0.628 287 A CB -0.851 17.641 19.000 -0.847 0.000 0.816 287 A HN 0.466 nan 8.150 nan 0.000 0.444 288 N N 0.052 118.862 118.700 0.183 0.000 2.104 288 N HA -0.110 4.630 4.740 -0.000 0.000 0.190 288 N C 1.709 177.284 175.510 0.109 0.000 1.024 288 N CA 2.058 55.265 53.050 0.262 0.000 0.853 288 N CB -0.842 37.773 38.487 0.213 0.000 1.008 288 N HN 0.469 nan 8.380 nan 0.000 0.424 289 T N 0.566 115.081 114.554 -0.065 0.000 2.708 289 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 289 T C 1.938 176.470 174.700 -0.280 0.000 1.037 289 T CA 1.360 63.270 62.100 -0.317 0.000 1.146 289 T CB -0.472 68.048 68.868 -0.580 0.000 0.865 289 T HN 0.344 nan 8.240 nan 0.000 0.435 290 A N 1.468 124.127 122.820 -0.269 0.000 1.883 290 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 290 A C 2.623 180.181 177.584 -0.042 0.000 1.186 290 A CA 2.046 53.968 52.037 -0.190 0.000 0.624 290 A CB -1.446 17.456 19.000 -0.164 0.000 0.822 290 A HN 0.517 nan 8.150 nan 0.000 0.444 291 G N -0.627 108.210 108.800 0.061 0.000 2.421 291 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.216 291 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.216 291 G C 1.789 176.734 174.900 0.076 0.000 1.171 291 G CA 1.581 46.752 45.100 0.117 0.000 0.775 291 G HN 0.869 nan 8.290 nan 0.000 0.543 292 A N 0.624 123.503 122.820 0.099 0.000 1.917 292 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 292 A C 2.454 180.100 177.584 0.103 0.000 1.182 292 A CA 1.502 53.628 52.037 0.148 0.000 0.633 292 A CB -0.444 18.748 19.000 0.321 0.000 0.819 292 A HN 0.376 nan 8.150 nan 0.000 0.448 293 L N -0.763 120.475 121.223 0.024 0.000 2.083 293 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 293 L C 2.501 179.362 176.870 -0.014 0.000 1.083 293 L CA 1.001 55.837 54.840 -0.006 0.000 0.752 293 L CB -0.539 41.473 42.059 -0.078 0.000 0.899 293 L HN 0.253 nan 8.230 nan 0.000 0.433 294 V N 0.042 119.942 119.914 -0.023 0.000 2.358 294 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 294 V C 2.770 178.832 176.094 -0.053 0.000 1.047 294 V CA 1.675 63.951 62.300 -0.041 0.000 1.035 294 V CB -0.830 30.971 31.823 -0.037 0.000 0.658 294 V HN 0.472 nan 8.190 nan 0.000 0.452 295 A N 0.849 123.647 122.820 -0.037 0.000 1.986 295 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 295 A C 2.476 180.037 177.584 -0.038 0.000 1.171 295 A CA 2.309 54.307 52.037 -0.065 0.000 0.640 295 A CB -0.739 18.256 19.000 -0.008 0.000 0.811 295 A HN 0.718 nan 8.150 nan 0.000 0.451 296 S N -1.120 114.585 115.700 0.008 0.000 2.515 296 S HA 0.065 4.535 4.470 -0.000 0.000 0.231 296 S C 0.945 175.547 174.600 0.003 0.000 0.987 296 S CA 0.116 58.333 58.200 0.027 0.000 0.936 296 S CB -0.084 63.152 63.200 0.059 0.000 0.766 296 S HN 0.563 nan 8.310 nan 0.000 0.528 297 R N -0.600 119.883 120.500 -0.027 0.000 2.832 297 R HA 0.526 4.866 4.340 -0.000 0.000 0.271 297 R C 0.578 176.844 176.300 -0.057 0.000 0.996 297 R CA -0.769 55.311 56.100 -0.033 0.000 0.977 297 R CB 0.943 31.221 30.300 -0.036 0.000 1.168 297 R HN 0.118 nan 8.270 nan 0.000 0.482 298 L N 1.226 122.425 121.223 -0.041 0.000 2.083 298 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 298 L C -0.033 176.781 176.870 -0.094 0.000 1.083 298 L CA 1.952 56.767 54.840 -0.042 0.000 0.752 298 L CB -0.154 41.906 42.059 0.001 0.000 0.899 298 L HN 0.542 nan 8.230 nan 0.000 0.433 299 E N -2.600 117.517 120.200 -0.138 0.000 2.314 299 E HA 0.158 4.508 4.350 -0.000 0.000 0.262 299 E C 0.317 176.780 176.600 -0.228 0.000 1.093 299 E CA 0.315 56.537 56.400 -0.297 0.000 0.908 299 E CB 1.423 30.984 29.700 -0.231 0.000 1.091 299 E HN 0.218 nan 8.360 nan 0.000 0.425 300 C N -0.089 119.031 119.300 -0.300 0.000 3.204 300 C HA 0.075 4.535 4.460 -0.000 0.000 0.159 300 C C 2.567 177.478 174.990 -0.131 0.000 2.514 300 C CA 0.842 59.762 59.018 -0.163 0.000 1.044 300 C CB -0.680 26.996 27.740 -0.106 0.000 1.400 300 C HN 0.883 nan 8.230 nan 0.000 0.704 301 S N 1.060 116.687 115.700 -0.123 0.000 2.382 301 S HA -0.198 4.272 4.470 -0.000 0.000 0.228 301 S C 1.583 176.154 174.600 -0.048 0.000 1.027 301 S CA 2.470 60.632 58.200 -0.063 0.000 0.991 301 S CB -1.530 61.652 63.200 -0.031 0.000 0.823 301 S HN 0.904 nan 8.310 nan 0.000 0.469 302 T N -0.372 114.163 114.554 -0.033 0.000 3.085 302 T HA 0.512 4.862 4.350 -0.000 0.000 0.263 302 T C 0.741 175.420 174.700 -0.034 0.000 1.127 302 T CA 0.372 62.471 62.100 -0.001 0.000 1.103 302 T CB -0.427 68.489 68.868 0.080 0.000 0.921 302 T HN 0.644 nan 8.240 nan 0.000 0.510 306 T N -2.245 112.193 114.554 -0.193 0.000 2.828 306 T HA 0.278 4.628 4.350 -0.000 0.000 0.290 306 T C 1.110 175.794 174.700 -0.026 0.000 1.019 306 T CA 0.631 62.619 62.100 -0.188 0.000 1.031 306 T CB 0.332 69.144 68.868 -0.094 0.000 1.001 306 T HN 0.392 nan 8.240 nan 0.000 0.531 307 T N 1.018 115.661 114.554 0.148 0.000 2.720 307 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 307 T C 1.475 176.312 174.700 0.228 0.000 1.037 307 T CA 1.559 63.898 62.100 0.399 0.000 1.144 307 T CB -0.509 68.529 68.868 0.284 0.000 0.864 307 T HN 0.670 nan 8.240 nan 0.000 0.444 308 D N 0.987 121.451 120.400 0.107 0.000 2.144 308 D HA -0.064 4.576 4.640 -0.000 0.000 0.199 308 D C 2.197 178.510 176.300 0.021 0.000 0.984 308 D CA 0.972 55.009 54.000 0.063 0.000 0.834 308 D CB -0.228 40.591 40.800 0.031 0.000 0.955 308 D HN 0.513 nan 8.370 nan 0.000 0.465 309 E N 0.025 120.218 120.200 -0.011 0.000 2.077 309 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 309 E C 2.278 178.814 176.600 -0.106 0.000 0.989 309 E CA 0.583 56.951 56.400 -0.054 0.000 0.800 309 E CB 0.157 29.815 29.700 -0.070 0.000 0.746 309 E HN 0.052 nan 8.360 nan 0.000 0.452 310 V N 1.324 121.153 119.914 -0.142 0.000 2.270 310 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 310 V C 2.068 178.042 176.094 -0.201 0.000 1.043 310 V CA 1.860 63.970 62.300 -0.318 0.000 1.014 310 V CB -0.520 30.870 31.823 -0.721 0.000 0.645 310 V HN 0.245 nan 8.190 nan 0.000 0.447 311 E N 0.313 120.507 120.200 -0.010 0.000 2.086 311 E HA -0.304 4.046 4.350 -0.000 0.000 0.200 311 E C 2.298 178.890 176.600 -0.015 0.000 1.012 311 E CA 1.612 58.039 56.400 0.045 0.000 0.812 311 E CB -0.344 29.421 29.700 0.109 0.000 0.743 311 E HN 0.611 nan 8.360 nan 0.000 0.453 312 A N 0.684 123.488 122.820 -0.026 0.000 1.930 312 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 312 A C 2.332 179.894 177.584 -0.036 0.000 1.175 312 A CA 1.586 53.610 52.037 -0.021 0.000 0.627 312 A CB -0.274 18.717 19.000 -0.014 0.000 0.815 312 A HN 0.117 nan 8.150 nan 0.000 0.443 313 S N -0.192 115.443 115.700 -0.108 0.000 2.371 313 S HA -0.022 4.448 4.470 -0.000 0.000 0.224 313 S C 1.812 176.316 174.600 -0.160 0.000 1.029 313 S CA 1.196 59.297 58.200 -0.165 0.000 0.978 313 S CB -0.394 62.555 63.200 -0.418 0.000 0.833 313 S HN 0.497 nan 8.310 nan 0.000 0.466 314 L N 1.178 122.286 121.223 -0.191 0.000 2.046 314 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 314 L C 1.081 177.955 176.870 0.008 0.000 1.077 314 L CA 0.784 55.574 54.840 -0.084 0.000 0.747 314 L CB -0.366 41.647 42.059 -0.077 0.000 0.896 314 L HN 0.283 nan 8.230 nan 0.000 0.432 315 N N 0.000 118.701 118.700 0.002 0.000 1.763 315 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 315 N CA 0.000 53.062 53.050 0.019 0.000 0.885 315 N CB 0.000 38.493 38.487 0.011 0.000 1.341 315 N HN 0.000 nan 8.380 nan 0.000 0.667