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 1zl5_1_B DATA FIRST_RESID 1 DATA SEQUENCE PKINSFNYND PVNDRTILYI KPGGCQEFYK SFNIMKNIWI IPERNVIGTT DATA SEQUENCE PQDFXXXXXX XXXXXSYYDP NYLQSDEEKD RFLKIVTKIF NRINNNLSGG DATA SEQUENCE ILLEELSKAN PYLGNDNTPD NQFHIGDASA VEIKFSNGSQ DILLPNVIIM DATA SEQUENCE GAEPDLFETN SSNISLRNNY MPSNHGFGSI AIVTFSPEYS FRFNDNSMNE DATA SEQUENCE FIQDPALTLM HELIHSLHGL YGAKGITTKY TITXXXXXXX XXXXGTNIEE DATA SEQUENCE FLTFGGTDLN IITSAQSNDI YTNLLADYKK IASKLSKVQV SNPLLNPYKD DATA SEQUENCE VFEAKYGLDK DASGIYSVNI NKFNDIFKKL YSFTQFDLAT KFQVKCRQTY DATA SEQUENCE IGQYKYFKLS NLLNDSIYNI SEGYNINNLK VNFRGQNANL NPRIITPITG DATA SEQUENCE RGLVKKIIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1 P CB 0.000 31.706 31.700 0.009 0.000 0.726 2 K N 0.792 121.183 120.400 -0.015 0.000 2.322 2 K HA 0.461 4.781 4.320 0.000 0.000 0.283 2 K C -0.152 176.425 176.600 -0.039 0.000 1.042 2 K CA -0.028 56.241 56.287 -0.030 0.000 0.958 2 K CB 0.269 32.745 32.500 -0.040 0.000 0.984 2 K HN 0.276 nan 8.250 nan 0.000 0.473 3 I N 3.564 124.104 120.570 -0.050 0.000 2.312 3 I HA 0.163 4.333 4.170 0.000 0.000 0.290 3 I C -0.280 175.730 176.117 -0.177 0.000 1.008 3 I CA -0.698 60.558 61.300 -0.074 0.000 1.226 3 I CB 0.851 38.840 38.000 -0.019 0.000 1.371 3 I HN 0.526 nan 8.210 nan 0.000 0.468 4 N N 4.394 122.930 118.700 -0.274 0.000 2.488 4 N HA 0.185 4.925 4.740 0.000 0.000 0.274 4 N C -0.269 174.770 175.510 -0.784 0.000 1.111 4 N CA -0.052 52.686 53.050 -0.521 0.000 0.974 4 N CB 1.427 39.566 38.487 -0.579 0.000 1.089 4 N HN 0.405 nan 8.380 nan 0.000 0.465 5 S N 1.859 117.100 115.700 -0.764 0.000 2.442 5 S HA 0.617 5.088 4.470 0.000 0.000 0.297 5 S C -0.759 173.391 174.600 -0.750 0.000 1.131 5 S CA -0.486 57.342 58.200 -0.619 0.000 1.092 5 S CB 0.189 63.206 63.200 -0.305 0.000 0.998 5 S HN 0.296 nan 8.310 nan 0.000 0.478 6 F N 1.617 121.474 119.950 -0.154 0.000 2.640 6 F HA 0.550 5.077 4.527 0.000 0.000 0.324 6 F C 0.365 176.032 175.800 -0.221 0.000 1.077 6 F CA -1.218 56.674 58.000 -0.180 0.000 0.965 6 F CB 1.244 40.080 39.000 -0.272 0.000 1.351 6 F HN 0.314 nan 8.300 nan 0.000 0.487 7 N N 0.061 118.799 118.700 0.063 0.000 2.284 7 N HA 0.123 4.864 4.740 0.000 0.000 0.300 7 N C 0.188 175.691 175.510 -0.012 0.000 1.047 7 N CA -0.535 52.523 53.050 0.013 0.000 0.821 7 N CB 1.652 40.175 38.487 0.061 0.000 1.337 7 N HN 0.671 nan 8.380 nan 0.000 0.482 8 Y N 2.764 122.992 120.300 -0.120 0.000 2.241 8 Y HA -0.206 4.344 4.550 0.000 0.000 0.286 8 Y C 1.828 177.856 175.900 0.213 0.000 1.166 8 Y CA 2.019 60.137 58.100 0.029 0.000 1.203 8 Y CB -0.016 38.494 38.460 0.083 0.000 0.977 8 Y HN 0.678 nan 8.280 nan 0.000 0.529 9 N N -1.279 117.527 118.700 0.178 0.000 2.461 9 N HA -0.065 4.675 4.740 0.000 0.000 0.188 9 N C -0.499 175.055 175.510 0.073 0.000 1.134 9 N CA 0.193 53.311 53.050 0.113 0.000 0.878 9 N CB -0.299 38.263 38.487 0.125 0.000 0.972 9 N HN 0.100 nan 8.380 nan 0.000 0.456 10 D N 3.349 123.806 120.400 0.095 0.000 2.493 10 D HA 0.078 4.718 4.640 0.000 0.000 0.240 10 D C -1.956 174.362 176.300 0.030 0.000 1.142 10 D CA -1.156 52.897 54.000 0.088 0.000 0.872 10 D CB 0.743 41.633 40.800 0.150 0.000 1.173 10 D HN 0.295 nan 8.370 nan 0.000 0.467 11 P HA -0.042 nan 4.420 nan 0.000 0.268 11 P C -0.138 177.118 177.300 -0.074 0.000 1.204 11 P CA -0.335 62.752 63.100 -0.021 0.000 0.768 11 P CB 0.640 32.340 31.700 0.001 0.000 0.842 12 V N 4.088 123.930 119.914 -0.120 0.000 2.540 12 V HA -0.113 4.007 4.120 0.000 0.000 0.297 12 V C 1.466 177.504 176.094 -0.094 0.000 1.024 12 V CA 0.834 63.020 62.300 -0.190 0.000 1.105 12 V CB -0.499 31.171 31.823 -0.255 0.000 0.938 12 V HN 0.729 nan 8.190 nan 0.000 0.482 13 N N 1.954 120.602 118.700 -0.087 0.000 2.291 13 N HA 0.117 4.857 4.740 0.000 0.000 0.244 13 N C 0.148 175.651 175.510 -0.012 0.000 1.216 13 N CA -0.287 52.740 53.050 -0.037 0.000 0.879 13 N CB 0.236 38.708 38.487 -0.025 0.000 1.167 13 N HN 0.588 nan 8.380 nan 0.000 0.515 14 D N -0.188 120.225 120.400 0.022 0.000 2.997 14 D HA -0.251 4.390 4.640 0.000 0.000 0.226 14 D C 0.742 177.124 176.300 0.138 0.000 1.189 14 D CA 0.892 54.972 54.000 0.133 0.000 0.834 14 D CB -0.397 40.383 40.800 -0.032 0.000 1.105 14 D HN 0.639 nan 8.370 nan 0.000 0.415 15 R N -1.536 119.034 120.500 0.117 0.000 3.275 15 R HA 0.075 4.416 4.340 0.000 0.000 0.154 15 R C 2.161 178.600 176.300 0.230 0.000 0.843 15 R CA 0.956 57.147 56.100 0.153 0.000 1.027 15 R CB -0.140 30.204 30.300 0.073 0.000 1.423 15 R HN 0.197 nan 8.270 nan 0.000 0.530 16 T N -1.256 113.351 114.554 0.088 0.000 2.990 16 T HA 0.428 4.778 4.350 0.000 0.000 0.250 16 T C 0.757 175.321 174.700 -0.227 0.000 1.041 16 T CA 0.064 62.113 62.100 -0.085 0.000 1.010 16 T CB 0.406 69.257 68.868 -0.029 0.000 1.003 16 T HN -0.050 nan 8.240 nan 0.000 0.499 17 I N 2.454 122.938 120.570 -0.142 0.000 2.499 17 I HA 0.626 4.797 4.170 0.000 0.000 0.288 17 I C -1.213 174.754 176.117 -0.250 0.000 1.048 17 I CA -1.321 59.775 61.300 -0.340 0.000 1.062 17 I CB 1.949 39.652 38.000 -0.495 0.000 1.238 17 I HN 0.151 nan 8.210 nan 0.000 0.426 18 L N 3.790 124.805 121.223 -0.348 0.000 3.042 18 L HA 0.551 4.891 4.340 0.000 0.000 0.282 18 L C -1.825 174.683 176.870 -0.604 0.000 1.032 18 L CA -1.015 53.542 54.840 -0.471 0.000 1.001 18 L CB 0.547 42.507 42.059 -0.165 0.000 1.587 18 L HN 0.240 nan 8.230 nan 0.000 0.368 19 Y N 0.789 121.011 120.300 -0.131 0.000 2.330 19 Y HA 0.819 5.369 4.550 0.000 0.000 0.336 19 Y C -0.129 175.778 175.900 0.012 0.000 1.036 19 Y CA -0.599 57.476 58.100 -0.042 0.000 1.125 19 Y CB 1.394 39.856 38.460 0.003 0.000 1.194 19 Y HN 0.340 nan 8.280 nan 0.000 0.469 20 I N 3.835 124.496 120.570 0.153 0.000 2.509 20 I HA 0.359 4.530 4.170 0.000 0.000 0.293 20 I C -0.361 175.705 176.117 -0.085 0.000 1.020 20 I CA -1.209 60.098 61.300 0.012 0.000 1.088 20 I CB 1.909 39.838 38.000 -0.119 0.000 1.267 20 I HN 0.366 nan 8.210 nan 0.000 0.430 21 K N 7.472 127.657 120.400 -0.359 0.000 2.478 21 K HA 0.464 4.784 4.320 0.000 0.000 0.236 21 K C -2.695 173.724 176.600 -0.302 0.000 1.021 21 K CA -1.891 54.002 56.287 -0.656 0.000 1.010 21 K CB 1.296 32.829 32.500 -1.611 0.000 1.331 21 K HN 0.167 nan 8.250 nan 0.000 0.470 22 P HA -0.013 nan 4.420 nan 0.000 0.270 22 P C -0.017 177.248 177.300 -0.059 0.000 1.227 22 P CA -0.070 63.008 63.100 -0.037 0.000 0.788 22 P CB 0.519 32.251 31.700 0.053 0.000 0.926 23 G N -0.034 108.750 108.800 -0.028 0.000 2.398 23 G HA2 0.376 4.336 3.960 0.000 0.000 0.246 23 G HA3 0.376 4.336 3.960 0.000 0.000 0.246 23 G C 0.813 175.711 174.900 -0.002 0.000 1.289 23 G CA 0.174 45.261 45.100 -0.022 0.000 0.869 23 G HN 0.873 nan 8.290 nan 0.000 0.543 24 G N -0.445 108.350 108.800 -0.008 0.000 2.136 24 G HA2 -0.215 3.746 3.960 0.000 0.000 0.242 24 G HA3 -0.215 3.746 3.960 0.000 0.000 0.242 24 G C 0.279 175.190 174.900 0.017 0.000 0.989 24 G CA 0.324 45.431 45.100 0.011 0.000 0.682 24 G HN 0.987 nan 8.290 nan 0.000 0.522 25 C N -1.076 118.213 119.300 -0.018 0.000 2.889 25 C HA 0.690 5.150 4.460 0.000 0.000 0.307 25 C C 1.213 176.129 174.990 -0.124 0.000 1.251 25 C CA -0.440 58.566 59.018 -0.019 0.000 1.593 25 C CB 1.993 29.762 27.740 0.048 0.000 2.104 25 C HN 0.563 nan 8.230 nan 0.000 0.476 26 Q N -0.178 119.538 119.800 -0.139 0.000 2.378 26 Q HA 0.133 4.473 4.340 0.000 0.000 0.229 26 Q C 0.042 175.876 176.000 -0.276 0.000 0.882 26 Q CA 0.440 56.142 55.803 -0.168 0.000 0.936 26 Q CB 0.678 29.363 28.738 -0.088 0.000 1.092 26 Q HN 0.727 nan 8.270 nan 0.000 0.535 27 E N 0.212 120.158 120.200 -0.424 0.000 2.250 27 E HA 0.322 4.673 4.350 0.000 0.000 0.265 27 E C -1.092 175.006 176.600 -0.838 0.000 1.033 27 E CA -0.598 55.454 56.400 -0.580 0.000 0.888 27 E CB 1.025 30.279 29.700 -0.744 0.000 1.151 27 E HN -0.039 nan 8.360 nan 0.000 0.412 28 F N 1.602 121.246 119.950 -0.511 0.000 2.325 28 F HA 0.257 4.784 4.527 0.000 0.000 0.369 28 F C -0.716 174.942 175.800 -0.237 0.000 1.095 28 F CA -0.630 57.174 58.000 -0.326 0.000 1.082 28 F CB 0.371 39.231 39.000 -0.234 0.000 1.289 28 F HN 0.322 nan 8.300 nan 0.000 0.462 29 Y N 1.889 122.285 120.300 0.159 0.000 2.301 29 Y HA 0.232 4.783 4.550 0.000 0.000 0.325 29 Y C 0.606 176.666 175.900 0.265 0.000 1.203 29 Y CA -1.097 57.123 58.100 0.200 0.000 1.255 29 Y CB 0.651 39.188 38.460 0.129 0.000 1.232 29 Y HN 0.351 nan 8.280 nan 0.000 0.501 30 K N 2.144 122.810 120.400 0.442 0.000 2.412 30 K HA 0.257 4.577 4.320 0.000 0.000 0.284 30 K C -0.728 175.797 176.600 -0.126 0.000 1.046 30 K CA 0.165 56.469 56.287 0.028 0.000 0.999 30 K CB 0.232 32.654 32.500 -0.129 0.000 0.941 30 K HN 0.750 nan 8.250 nan 0.000 0.474 31 S N 3.118 118.611 115.700 -0.346 0.000 2.648 31 S HA 0.612 5.083 4.470 0.000 0.000 0.305 31 S C -1.145 173.150 174.600 -0.508 0.000 1.094 31 S CA -0.712 57.386 58.200 -0.169 0.000 0.983 31 S CB 0.791 64.077 63.200 0.143 0.000 1.101 31 S HN 0.431 nan 8.310 nan 0.000 0.514 32 F N 1.402 121.496 119.950 0.240 0.000 2.529 32 F HA 0.417 4.945 4.527 0.000 0.000 0.320 32 F C 0.262 175.853 175.800 -0.348 0.000 1.118 32 F CA -0.992 56.926 58.000 -0.137 0.000 0.915 32 F CB 1.153 40.076 39.000 -0.128 0.000 1.161 32 F HN 0.404 nan 8.300 nan 0.000 0.445 33 N N 3.056 121.303 118.700 -0.755 0.000 2.807 33 N HA 0.085 4.825 4.740 0.000 0.000 0.259 33 N C 0.994 176.357 175.510 -0.246 0.000 1.149 33 N CA 0.024 52.409 53.050 -1.109 0.000 1.042 33 N CB 0.145 37.775 38.487 -1.428 0.000 1.367 33 N HN 0.715 nan 8.380 nan 0.000 0.516 34 I N 2.983 123.435 120.570 -0.196 0.000 2.264 34 I HA -0.098 4.072 4.170 0.000 0.000 0.248 34 I C 0.677 176.683 176.117 -0.185 0.000 1.111 34 I CA 1.537 62.714 61.300 -0.205 0.000 1.382 34 I CB -0.048 37.657 38.000 -0.491 0.000 1.060 34 I HN 0.706 nan 8.210 nan 0.000 0.418 35 M N -2.293 117.209 119.600 -0.164 0.000 2.895 35 M HA 0.333 4.813 4.480 0.000 0.000 0.271 35 M C -0.280 175.977 176.300 -0.071 0.000 1.174 35 M CA -1.196 54.059 55.300 -0.075 0.000 0.816 35 M CB 0.955 33.574 32.600 0.033 0.000 1.647 35 M HN -0.283 nan 8.290 nan 0.000 0.506 36 K N 2.205 122.588 120.400 -0.029 0.000 2.438 36 K HA -0.041 4.279 4.320 0.000 0.000 0.270 36 K C -0.091 176.531 176.600 0.036 0.000 1.095 36 K CA 1.592 57.878 56.287 -0.002 0.000 1.174 36 K CB -0.462 32.043 32.500 0.008 0.000 0.830 36 K HN 0.804 nan 8.250 nan 0.000 0.487 37 N N 1.812 120.557 118.700 0.076 0.000 2.778 37 N HA -0.236 4.504 4.740 0.000 0.000 0.249 37 N C -0.853 174.786 175.510 0.214 0.000 1.069 37 N CA 1.546 54.699 53.050 0.171 0.000 0.831 37 N CB -1.099 37.464 38.487 0.126 0.000 1.142 37 N HN 0.546 nan 8.380 nan 0.000 0.573 38 I N -0.377 120.260 120.570 0.110 0.000 2.545 38 I HA 0.408 4.579 4.170 0.000 0.000 0.292 38 I C -0.502 175.613 176.117 -0.002 0.000 1.040 38 I CA -0.664 60.725 61.300 0.149 0.000 1.068 38 I CB 1.309 39.395 38.000 0.144 0.000 1.251 38 I HN -0.126 nan 8.210 nan 0.000 0.424 39 W N 5.891 127.231 121.300 0.066 0.000 2.844 39 W HA 0.659 5.320 4.660 0.000 0.000 0.340 39 W C -0.667 175.898 176.519 0.077 0.000 1.093 39 W CA -0.352 57.033 57.345 0.067 0.000 1.212 39 W CB 1.442 30.937 29.460 0.058 0.000 1.422 39 W HN 0.101 nan 8.180 nan 0.000 0.515 40 I N 3.733 124.492 120.570 0.315 0.000 2.441 40 I HA 0.442 4.612 4.170 0.000 0.000 0.295 40 I C -0.469 175.888 176.117 0.400 0.000 0.994 40 I CA -0.994 60.471 61.300 0.276 0.000 1.144 40 I CB 1.313 39.401 38.000 0.146 0.000 1.314 40 I HN 0.159 nan 8.210 nan 0.000 0.445 41 I N 7.324 128.111 120.570 0.362 0.000 2.420 41 I HA 0.274 4.444 4.170 0.000 0.000 0.282 41 I C -2.216 174.117 176.117 0.360 0.000 1.019 41 I CA -1.667 59.830 61.300 0.329 0.000 1.130 41 I CB 1.723 39.833 38.000 0.182 0.000 1.262 41 I HN 0.260 nan 8.210 nan 0.000 0.454 42 P HA 0.065 nan 4.420 nan 0.000 0.249 42 P C -0.544 176.753 177.300 -0.006 0.000 1.686 42 P CA 0.504 63.842 63.100 0.397 0.000 0.873 42 P CB -0.072 31.848 31.700 0.367 0.000 1.828 43 E N 0.453 120.576 120.200 -0.129 0.000 2.320 43 E HA 0.379 4.729 4.350 0.000 0.000 0.264 43 E C 0.110 176.498 176.600 -0.352 0.000 0.923 43 E CA -0.987 55.212 56.400 -0.336 0.000 0.796 43 E CB 1.388 30.708 29.700 -0.633 0.000 1.262 43 E HN -0.016 nan 8.360 nan 0.000 0.428 44 R N 1.778 122.070 120.500 -0.347 0.000 2.347 44 R HA 0.142 4.483 4.340 0.000 0.000 0.304 44 R C 0.245 176.477 176.300 -0.112 0.000 1.072 44 R CA -0.417 55.553 56.100 -0.216 0.000 0.980 44 R CB -0.191 29.949 30.300 -0.268 0.000 0.986 44 R HN 0.363 nan 8.270 nan 0.000 0.448 45 N N 3.316 122.034 118.700 0.030 0.000 2.410 45 N HA -0.055 4.686 4.740 0.000 0.000 0.281 45 N C 0.914 176.565 175.510 0.235 0.000 1.241 45 N CA 0.047 53.147 53.050 0.084 0.000 0.998 45 N CB 0.546 39.094 38.487 0.100 0.000 1.376 45 N HN 0.453 nan 8.380 nan 0.000 0.490 46 V N 2.519 122.550 119.914 0.194 0.000 3.623 46 V HA 0.249 4.369 4.120 0.000 0.000 0.271 46 V C 1.034 177.249 176.094 0.201 0.000 1.248 46 V CA -0.100 62.388 62.300 0.313 0.000 1.156 46 V CB -0.744 31.175 31.823 0.159 0.000 0.870 46 V HN 0.381 nan 8.190 nan 0.000 0.453 47 I N 2.953 123.606 120.570 0.137 0.000 2.741 47 I HA 0.313 4.483 4.170 0.000 0.000 0.288 47 I C 1.549 177.715 176.117 0.080 0.000 1.192 47 I CA 1.497 62.855 61.300 0.097 0.000 1.426 47 I CB -0.240 37.808 38.000 0.080 0.000 1.367 47 I HN 0.519 nan 8.210 nan 0.000 0.563 48 G N 3.792 112.632 108.800 0.065 0.000 2.246 48 G HA2 -0.231 3.729 3.960 0.000 0.000 0.273 48 G HA3 -0.231 3.729 3.960 0.000 0.000 0.273 48 G C 0.126 175.050 174.900 0.041 0.000 1.055 48 G CA 0.458 45.586 45.100 0.046 0.000 0.851 48 G HN 0.988 nan 8.290 nan 0.000 0.500 49 T N -3.814 110.783 114.554 0.072 0.000 2.716 49 T HA 0.833 5.183 4.350 0.000 0.000 0.286 49 T C -0.402 174.359 174.700 0.102 0.000 1.052 49 T CA 0.182 62.326 62.100 0.073 0.000 1.024 49 T CB 2.621 71.553 68.868 0.107 0.000 1.349 49 T HN 0.604 nan 8.240 nan 0.000 0.525 50 T N 1.849 116.471 114.554 0.113 0.000 2.893 50 T HA 0.508 4.858 4.350 0.000 0.000 0.293 50 T C -2.243 172.570 174.700 0.189 0.000 1.027 50 T CA -1.345 60.820 62.100 0.108 0.000 0.988 50 T CB 1.783 70.682 68.868 0.052 0.000 1.043 50 T HN 0.332 nan 8.240 nan 0.000 0.461 51 P HA -0.141 nan 4.420 nan 0.000 0.218 51 P C 1.234 178.646 177.300 0.187 0.000 1.146 51 P CA 1.139 64.340 63.100 0.168 0.000 0.820 51 P CB 0.192 31.927 31.700 0.058 0.000 0.778 52 Q N -1.037 118.826 119.800 0.105 0.000 2.297 52 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 52 Q C 1.689 177.703 176.000 0.024 0.000 0.962 52 Q CA 1.057 56.889 55.803 0.048 0.000 0.879 52 Q CB -0.805 27.937 28.738 0.007 0.000 0.947 52 Q HN 0.314 nan 8.270 nan 0.000 0.462 53 D N -0.514 119.907 120.400 0.036 0.000 2.219 53 D HA -0.087 4.553 4.640 0.000 0.000 0.205 53 D C 0.063 176.264 176.300 -0.164 0.000 0.970 53 D CA 0.678 54.617 54.000 -0.101 0.000 0.851 53 D CB 0.070 40.770 40.800 -0.165 0.000 0.943 53 D HN 0.145 nan 8.370 nan 0.000 0.488 67 Y N 0.195 119.896 120.300 -0.999 0.000 2.393 67 Y HA 0.628 5.178 4.550 0.000 0.000 0.320 67 Y C -2.506 172.848 175.900 -0.911 0.000 1.241 67 Y CA -1.072 56.494 58.100 -0.890 0.000 1.122 67 Y CB 0.506 38.158 38.460 -1.345 0.000 1.322 67 Y HN 0.824 nan 8.280 nan 0.000 0.441 68 Y N 3.829 123.620 120.300 -0.848 0.000 2.524 68 Y HA 0.633 5.183 4.550 0.000 0.000 0.344 68 Y C -0.537 174.860 175.900 -0.839 0.000 1.012 68 Y CA -0.851 56.821 58.100 -0.714 0.000 1.068 68 Y CB 2.099 40.342 38.460 -0.362 0.000 1.249 68 Y HN 0.542 nan 8.280 nan 0.000 0.468 69 D N 1.782 121.969 120.400 -0.356 0.000 2.349 69 D HA 0.186 4.827 4.640 0.000 0.000 0.224 69 D C -2.560 173.724 176.300 -0.027 0.000 1.323 69 D CA -1.335 52.525 54.000 -0.234 0.000 0.917 69 D CB 1.480 42.066 40.800 -0.356 0.000 1.524 69 D HN 0.143 nan 8.370 nan 0.000 0.505 70 P HA 0.025 nan 4.420 nan 0.000 0.226 70 P C 0.618 177.914 177.300 -0.006 0.000 1.146 70 P CA 0.881 64.010 63.100 0.049 0.000 0.773 70 P CB 0.186 31.913 31.700 0.044 0.000 0.772 71 N N -2.676 116.034 118.700 0.017 0.000 2.336 71 N HA -0.025 4.715 4.740 0.000 0.000 0.189 71 N C 0.031 175.571 175.510 0.049 0.000 1.113 71 N CA -0.338 52.721 53.050 0.015 0.000 0.858 71 N CB -0.004 38.499 38.487 0.028 0.000 0.970 71 N HN 0.133 nan 8.380 nan 0.000 0.471 72 Y N 1.749 122.007 120.300 -0.070 0.000 2.442 72 Y HA 0.077 4.627 4.550 0.000 0.000 0.330 72 Y C 0.919 176.747 175.900 -0.119 0.000 1.129 72 Y CA -0.225 57.834 58.100 -0.068 0.000 1.365 72 Y CB 0.155 38.577 38.460 -0.063 0.000 1.233 72 Y HN 0.032 nan 8.280 nan 0.000 0.529 73 L N 4.691 125.508 121.223 -0.677 0.000 4.040 73 L HA -0.369 3.972 4.340 0.000 0.000 0.410 73 L C 0.657 177.308 176.870 -0.365 0.000 1.187 73 L CA 0.396 54.838 54.840 -0.662 0.000 0.956 73 L CB -0.723 40.780 42.059 -0.926 0.000 2.022 73 L HN 0.700 nan 8.230 nan 0.000 0.897 74 Q N -0.916 118.745 119.800 -0.232 0.000 2.304 74 Q HA 0.174 4.514 4.340 0.000 0.000 0.204 74 Q C 1.258 177.183 176.000 -0.125 0.000 0.936 74 Q CA 1.051 56.759 55.803 -0.158 0.000 0.878 74 Q CB 0.195 28.868 28.738 -0.108 0.000 0.983 74 Q HN 0.487 nan 8.270 nan 0.000 0.516 75 S N 1.425 117.058 115.700 -0.111 0.000 2.558 75 S HA -0.072 4.399 4.470 0.000 0.000 0.288 75 S C 0.660 175.186 174.600 -0.122 0.000 1.318 75 S CA -0.103 58.048 58.200 -0.081 0.000 1.056 75 S CB 0.549 63.717 63.200 -0.053 0.000 0.853 75 S HN 0.123 nan 8.310 nan 0.000 0.505 76 D N 1.633 121.987 120.400 -0.076 0.000 2.269 76 D HA -0.007 4.633 4.640 0.000 0.000 0.208 76 D C 1.678 177.911 176.300 -0.111 0.000 0.963 76 D CA 0.782 54.725 54.000 -0.096 0.000 0.864 76 D CB 0.187 41.018 40.800 0.052 0.000 0.936 76 D HN 0.524 nan 8.370 nan 0.000 0.505 77 E N 0.178 120.345 120.200 -0.055 0.000 2.230 77 E HA -0.038 4.313 4.350 0.000 0.000 0.192 77 E C 1.580 178.150 176.600 -0.051 0.000 0.987 77 E CA 0.382 56.767 56.400 -0.026 0.000 0.841 77 E CB 0.127 29.829 29.700 0.004 0.000 0.783 77 E HN 0.467 nan 8.360 nan 0.000 0.481 78 E N 0.273 120.421 120.200 -0.087 0.000 2.274 78 E HA -0.108 4.242 4.350 0.000 0.000 0.194 78 E C 1.803 178.324 176.600 -0.131 0.000 0.996 78 E CA 0.643 56.987 56.400 -0.093 0.000 0.840 78 E CB 0.167 29.784 29.700 -0.139 0.000 0.772 78 E HN 0.120 nan 8.360 nan 0.000 0.491 79 K N 0.596 120.860 120.400 -0.228 0.000 2.076 79 K HA -0.114 4.206 4.320 0.000 0.000 0.204 79 K C 1.850 178.378 176.600 -0.120 0.000 1.051 79 K CA 1.277 57.401 56.287 -0.272 0.000 0.949 79 K CB -0.024 32.026 32.500 -0.751 0.000 0.726 79 K HN -0.008 nan 8.250 nan 0.000 0.443 80 D N 1.159 121.493 120.400 -0.111 0.000 2.123 80 D HA -0.207 4.433 4.640 0.000 0.000 0.196 80 D C 2.012 178.317 176.300 0.009 0.000 0.992 80 D CA 1.269 55.277 54.000 0.013 0.000 0.833 80 D CB 0.133 40.965 40.800 0.053 0.000 0.954 80 D HN 0.042 nan 8.370 nan 0.000 0.455 81 R N -1.057 119.456 120.500 0.022 0.000 2.073 81 R HA -0.163 4.177 4.340 0.000 0.000 0.234 81 R C 2.242 178.593 176.300 0.084 0.000 1.134 81 R CA 1.321 57.448 56.100 0.046 0.000 0.952 81 R CB -0.653 29.683 30.300 0.059 0.000 0.850 81 R HN 0.297 nan 8.270 nan 0.000 0.433 82 F N 1.280 121.198 119.950 -0.054 0.000 2.171 82 F HA -0.194 4.333 4.527 0.000 0.000 0.300 82 F C 1.832 177.623 175.800 -0.015 0.000 1.090 82 F CA 1.216 59.194 58.000 -0.037 0.000 1.293 82 F CB -0.390 38.560 39.000 -0.083 0.000 1.013 82 F HN 0.109 nan 8.300 nan 0.000 0.486 83 L N 0.757 121.935 121.223 -0.075 0.000 2.027 83 L HA -0.132 4.208 4.340 0.000 0.000 0.206 83 L C 2.219 178.982 176.870 -0.179 0.000 1.074 83 L CA 1.861 56.588 54.840 -0.187 0.000 0.745 83 L CB -0.939 41.030 42.059 -0.150 0.000 0.898 83 L HN -0.097 nan 8.230 nan 0.000 0.433 84 K N -0.384 119.955 120.400 -0.103 0.000 2.209 84 K HA -0.038 4.282 4.320 0.000 0.000 0.204 84 K C 1.955 178.516 176.600 -0.066 0.000 1.048 84 K CA 1.494 57.736 56.287 -0.076 0.000 0.940 84 K CB -0.302 32.176 32.500 -0.037 0.000 0.729 84 K HN 0.380 nan 8.250 nan 0.000 0.451 85 I N -0.616 119.906 120.570 -0.079 0.000 2.235 85 I HA -0.214 3.956 4.170 0.000 0.000 0.241 85 I C 1.776 177.868 176.117 -0.042 0.000 1.085 85 I CA 0.716 61.982 61.300 -0.057 0.000 1.378 85 I CB -0.131 37.839 38.000 -0.050 0.000 1.076 85 I HN -0.131 nan 8.210 nan 0.000 0.415 86 V N 0.654 120.477 119.914 -0.151 0.000 2.392 86 V HA -0.276 3.844 4.120 0.000 0.000 0.249 86 V C 2.467 178.594 176.094 0.055 0.000 1.059 86 V CA 2.377 64.674 62.300 -0.005 0.000 1.051 86 V CB -1.076 30.598 31.823 -0.249 0.000 0.658 86 V HN 0.479 nan 8.190 nan 0.000 0.455 87 T N -0.596 113.907 114.554 -0.086 0.000 2.777 87 T HA -0.211 4.140 4.350 0.000 0.000 0.266 87 T C 1.955 176.680 174.700 0.042 0.000 1.040 87 T CA 1.618 63.671 62.100 -0.078 0.000 1.141 87 T CB -0.180 68.602 68.868 -0.143 0.000 0.868 87 T HN 0.450 nan 8.240 nan 0.000 0.444 88 K N 0.746 121.170 120.400 0.039 0.000 2.097 88 K HA -0.022 4.298 4.320 0.000 0.000 0.206 88 K C 2.175 178.852 176.600 0.128 0.000 1.049 88 K CA 1.122 57.450 56.287 0.069 0.000 0.933 88 K CB -0.245 32.296 32.500 0.068 0.000 0.717 88 K HN 0.333 nan 8.250 nan 0.000 0.442 89 I N 0.086 120.762 120.570 0.176 0.000 2.286 89 I HA -0.223 3.947 4.170 0.000 0.000 0.245 89 I C 1.885 178.084 176.117 0.136 0.000 1.104 89 I CA 0.863 62.270 61.300 0.178 0.000 1.397 89 I CB -0.263 37.871 38.000 0.222 0.000 1.072 89 I HN 0.070 nan 8.210 nan 0.000 0.417 90 F N 1.548 121.487 119.950 -0.019 0.000 2.126 90 F HA -0.220 4.307 4.527 0.000 0.000 0.299 90 F C 2.446 178.230 175.800 -0.027 0.000 1.096 90 F CA 1.424 59.399 58.000 -0.041 0.000 1.255 90 F CB -0.751 38.217 39.000 -0.053 0.000 0.997 90 F HN 0.129 nan 8.300 nan 0.000 0.479 91 N N -0.057 118.737 118.700 0.157 0.000 2.223 91 N HA -0.188 4.552 4.740 0.000 0.000 0.185 91 N C 2.096 177.638 175.510 0.053 0.000 1.016 91 N CA 0.995 54.088 53.050 0.072 0.000 0.863 91 N CB -0.316 38.194 38.487 0.038 0.000 0.983 91 N HN 0.312 nan 8.380 nan 0.000 0.429 92 R N 0.936 121.471 120.500 0.059 0.000 2.073 92 R HA 0.086 4.427 4.340 0.000 0.000 0.229 92 R C 2.224 178.612 176.300 0.146 0.000 1.120 92 R CA 0.663 56.801 56.100 0.065 0.000 0.967 92 R CB -0.117 30.200 30.300 0.028 0.000 0.862 92 R HN 0.105 nan 8.270 nan 0.000 0.436 93 I N 1.165 121.760 120.570 0.041 0.000 2.252 93 I HA -0.248 3.922 4.170 0.000 0.000 0.245 93 I C 2.094 178.283 176.117 0.121 0.000 1.102 93 I CA 1.348 62.684 61.300 0.061 0.000 1.385 93 I CB -0.424 37.436 38.000 -0.233 0.000 1.064 93 I HN 0.325 nan 8.210 nan 0.000 0.414 94 N N 1.513 120.231 118.700 0.030 0.000 2.106 94 N HA -0.172 4.568 4.740 0.000 0.000 0.188 94 N C 1.359 176.876 175.510 0.010 0.000 1.029 94 N CA 1.574 54.633 53.050 0.015 0.000 0.848 94 N CB -0.305 38.196 38.487 0.023 0.000 1.007 94 N HN 0.273 nan 8.380 nan 0.000 0.423 95 N N -0.181 118.528 118.700 0.016 0.000 2.635 95 N HA -0.118 4.622 4.740 0.000 0.000 0.191 95 N C -0.386 175.092 175.510 -0.054 0.000 1.155 95 N CA 0.043 53.084 53.050 -0.014 0.000 0.927 95 N CB -0.196 38.284 38.487 -0.011 0.000 0.976 95 N HN 0.291 nan 8.380 nan 0.000 0.448 96 N N 1.300 119.957 118.700 -0.072 0.000 2.424 96 N HA 0.113 4.853 4.740 0.000 0.000 0.271 96 N C 0.980 176.369 175.510 -0.200 0.000 0.985 96 N CA -0.257 52.645 53.050 -0.246 0.000 0.921 96 N CB 1.320 39.421 38.487 -0.642 0.000 1.149 96 N HN -0.005 nan 8.380 nan 0.000 0.492 97 L N 2.151 123.267 121.223 -0.178 0.000 2.054 97 L HA -0.302 4.038 4.340 0.000 0.000 0.220 97 L C 2.024 178.845 176.870 -0.082 0.000 1.081 97 L CA 1.549 56.321 54.840 -0.113 0.000 0.780 97 L CB -0.527 41.468 42.059 -0.106 0.000 0.893 97 L HN 0.522 nan 8.230 nan 0.000 0.438 98 S N -0.620 115.005 115.700 -0.125 0.000 2.436 98 S HA -0.033 4.437 4.470 0.000 0.000 0.228 98 S C 1.877 176.513 174.600 0.059 0.000 1.014 98 S CA 0.898 59.090 58.200 -0.014 0.000 0.950 98 S CB -0.089 63.091 63.200 -0.033 0.000 0.784 98 S HN 0.628 nan 8.310 nan 0.000 0.504 99 G N 1.337 110.153 108.800 0.027 0.000 2.411 99 G HA2 0.075 4.035 3.960 0.000 0.000 0.213 99 G HA3 0.075 4.035 3.960 0.000 0.000 0.213 99 G C 1.441 176.335 174.900 -0.010 0.000 1.166 99 G CA 0.611 45.774 45.100 0.106 0.000 0.802 99 G HN 0.527 nan 8.290 nan 0.000 0.533 100 G N 0.974 109.768 108.800 -0.011 0.000 2.462 100 G HA2 -0.158 3.802 3.960 0.000 0.000 0.220 100 G HA3 -0.158 3.802 3.960 0.000 0.000 0.220 100 G C 1.710 176.599 174.900 -0.018 0.000 1.121 100 G CA 0.685 45.772 45.100 -0.022 0.000 0.758 100 G HN 0.442 nan 8.290 nan 0.000 0.559 101 I N -0.201 120.375 120.570 0.011 0.000 2.353 101 I HA -0.055 4.115 4.170 0.000 0.000 0.248 101 I C 2.494 178.627 176.117 0.026 0.000 1.119 101 I CA 0.315 61.652 61.300 0.061 0.000 1.417 101 I CB -0.079 38.004 38.000 0.138 0.000 1.078 101 I HN 0.181 nan 8.210 nan 0.000 0.421 102 L N 0.887 122.030 121.223 -0.132 0.000 2.046 102 L HA -0.169 4.171 4.340 0.000 0.000 0.208 102 L C 2.248 178.941 176.870 -0.296 0.000 1.077 102 L CA 1.890 56.414 54.840 -0.526 0.000 0.747 102 L CB -0.527 41.123 42.059 -0.683 0.000 0.896 102 L HN 0.128 nan 8.230 nan 0.000 0.432 103 L N -0.652 120.459 121.223 -0.186 0.000 2.083 103 L HA -0.176 4.164 4.340 0.000 0.000 0.209 103 L C 2.572 179.413 176.870 -0.049 0.000 1.083 103 L CA 1.343 56.114 54.840 -0.116 0.000 0.752 103 L CB -0.704 41.305 42.059 -0.082 0.000 0.899 103 L HN 0.338 nan 8.230 nan 0.000 0.433 104 E N 0.577 120.759 120.200 -0.030 0.000 2.051 104 E HA -0.228 4.122 4.350 0.000 0.000 0.192 104 E C 2.077 178.690 176.600 0.022 0.000 0.991 104 E CA 1.351 57.755 56.400 0.005 0.000 0.799 104 E CB 0.005 29.717 29.700 0.019 0.000 0.748 104 E HN 0.254 nan 8.360 nan 0.000 0.449 105 E N 0.298 120.513 120.200 0.024 0.000 2.058 105 E HA -0.180 4.170 4.350 0.000 0.000 0.194 105 E C 2.343 178.989 176.600 0.076 0.000 0.997 105 E CA 1.070 57.513 56.400 0.072 0.000 0.801 105 E CB -0.439 29.308 29.700 0.080 0.000 0.746 105 E HN 0.364 nan 8.360 nan 0.000 0.450 106 L N 1.204 122.432 121.223 0.008 0.000 2.012 106 L HA -0.193 4.148 4.340 0.000 0.000 0.210 106 L C 2.576 179.475 176.870 0.047 0.000 1.073 106 L CA 1.588 56.444 54.840 0.026 0.000 0.748 106 L CB -0.616 41.431 42.059 -0.021 0.000 0.891 106 L HN 0.146 nan 8.230 nan 0.000 0.431 107 S N -0.718 115.004 115.700 0.037 0.000 2.500 107 S HA -0.158 4.312 4.470 0.000 0.000 0.239 107 S C 1.517 176.133 174.600 0.027 0.000 0.989 107 S CA 0.941 59.164 58.200 0.039 0.000 0.951 107 S CB -0.185 63.032 63.200 0.028 0.000 0.759 107 S HN 0.454 nan 8.310 nan 0.000 0.523 108 K N 0.181 120.599 120.400 0.031 0.000 2.447 108 K HA 0.402 4.722 4.320 0.000 0.000 0.205 108 K C 0.394 176.983 176.600 -0.017 0.000 1.059 108 K CA 0.377 56.667 56.287 0.006 0.000 1.065 108 K CB 0.824 33.335 32.500 0.017 0.000 0.885 108 K HN 0.318 nan 8.250 nan 0.000 0.545 109 A N 1.784 124.603 122.820 -0.002 0.000 3.105 109 A HA 0.140 4.460 4.320 0.000 0.000 0.272 109 A C -0.586 176.927 177.584 -0.119 0.000 1.466 109 A CA -0.507 51.443 52.037 -0.145 0.000 1.101 109 A CB -0.725 18.288 19.000 0.023 0.000 1.065 109 A HN 0.175 nan 8.150 nan 0.000 0.643 110 N N 1.949 120.622 118.700 -0.045 0.000 2.357 110 N HA 0.202 4.942 4.740 0.000 0.000 0.257 110 N C -2.816 172.828 175.510 0.222 0.000 1.250 110 N CA -0.517 52.582 53.050 0.082 0.000 0.862 110 N CB -0.013 38.510 38.487 0.060 0.000 1.066 110 N HN 0.246 nan 8.380 nan 0.000 0.468 111 P HA -0.026 nan 4.420 nan 0.000 0.269 111 P C -0.646 176.881 177.300 0.378 0.000 1.209 111 P CA -0.057 63.200 63.100 0.263 0.000 0.776 111 P CB 0.259 32.065 31.700 0.176 0.000 0.876 112 Y N 2.864 123.279 120.300 0.191 0.000 2.425 112 Y HA 0.118 4.668 4.550 0.000 0.000 0.331 112 Y C 0.419 176.242 175.900 -0.130 0.000 1.157 112 Y CA -0.016 57.971 58.100 -0.188 0.000 1.372 112 Y CB 0.106 38.531 38.460 -0.059 0.000 1.253 112 Y HN 0.179 nan 8.280 nan 0.000 0.536 113 L N 7.461 128.077 121.223 -1.011 0.000 2.376 113 L HA 0.342 4.682 4.340 0.000 0.000 0.250 113 L C 0.610 177.185 176.870 -0.491 0.000 1.335 113 L CA 0.295 54.769 54.840 -0.609 0.000 1.214 113 L CB -1.426 40.229 42.059 -0.673 0.000 1.395 113 L HN 0.913 nan 8.230 nan 0.000 0.424 114 G N 1.565 110.248 108.800 -0.195 0.000 2.350 114 G HA2 0.184 4.144 3.960 0.000 0.000 0.305 114 G HA3 0.184 4.144 3.960 0.000 0.000 0.305 114 G C -1.638 173.061 174.900 -0.335 0.000 1.479 114 G CA -0.704 44.367 45.100 -0.049 0.000 0.949 114 G HN 0.549 nan 8.290 nan 0.000 0.651 115 N N -1.491 116.808 118.700 -0.668 0.000 3.344 115 N HA 0.466 5.206 4.740 0.000 0.000 0.296 115 N C 0.287 175.307 175.510 -0.817 0.000 1.571 115 N CA -0.350 51.810 53.050 -1.483 0.000 0.844 115 N CB 0.632 38.812 38.487 -0.511 0.000 1.718 115 N HN 0.257 nan 8.380 nan 0.000 0.589 116 D N -0.408 119.733 120.400 -0.431 0.000 2.149 116 D HA -0.138 4.502 4.640 0.000 0.000 0.198 116 D C 0.094 176.240 176.300 -0.257 0.000 0.990 116 D CA 1.576 55.491 54.000 -0.142 0.000 0.839 116 D CB -0.492 40.278 40.800 -0.050 0.000 0.948 116 D HN 0.546 nan 8.370 nan 0.000 0.460 117 N N 0.004 118.460 118.700 -0.408 0.000 2.362 117 N HA -0.004 4.736 4.740 0.000 0.000 0.204 117 N C -0.024 175.288 175.510 -0.331 0.000 1.166 117 N CA 0.131 52.961 53.050 -0.367 0.000 0.831 117 N CB 0.516 38.725 38.487 -0.464 0.000 1.008 117 N HN 0.163 nan 8.380 nan 0.000 0.472 118 T N -3.231 111.131 114.554 -0.319 0.000 2.916 118 T HA 0.531 4.881 4.350 0.000 0.000 0.292 118 T C -2.906 171.680 174.700 -0.189 0.000 1.064 118 T CA -2.363 59.538 62.100 -0.331 0.000 1.011 118 T CB 1.983 70.575 68.868 -0.460 0.000 1.152 118 T HN -0.308 nan 8.240 nan 0.000 0.510 119 P HA 0.264 nan 4.420 nan 0.000 0.270 119 P C 0.079 177.351 177.300 -0.047 0.000 1.223 119 P CA -0.246 62.804 63.100 -0.082 0.000 0.785 119 P CB 0.453 32.113 31.700 -0.067 0.000 0.923 120 D N 0.631 121.015 120.400 -0.028 0.000 2.262 120 D HA -0.071 4.569 4.640 0.000 0.000 0.212 120 D C 1.165 177.451 176.300 -0.023 0.000 0.964 120 D CA 1.041 55.042 54.000 0.001 0.000 0.875 120 D CB -0.584 40.220 40.800 0.006 0.000 0.996 120 D HN 0.515 nan 8.370 nan 0.000 0.497 121 N N 0.964 119.640 118.700 -0.040 0.000 2.609 121 N HA -0.144 4.596 4.740 0.000 0.000 0.190 121 N C -0.188 175.262 175.510 -0.100 0.000 1.157 121 N CA 0.475 53.488 53.050 -0.061 0.000 0.918 121 N CB -0.099 38.363 38.487 -0.041 0.000 0.978 121 N HN 0.160 nan 8.380 nan 0.000 0.448 122 Q N -1.784 117.956 119.800 -0.100 0.000 2.418 122 Q HA 0.454 4.794 4.340 0.000 0.000 0.282 122 Q C -1.462 174.498 176.000 -0.066 0.000 1.044 122 Q CA -0.902 54.837 55.803 -0.107 0.000 0.813 122 Q CB 0.538 29.260 28.738 -0.027 0.000 1.428 122 Q HN -0.075 nan 8.270 nan 0.000 0.402 123 F N 1.444 121.370 119.950 -0.041 0.000 2.443 123 F HA 0.353 4.880 4.527 0.000 0.000 0.353 123 F C 0.155 175.911 175.800 -0.073 0.000 1.101 123 F CA -0.112 57.816 58.000 -0.119 0.000 1.226 123 F CB 0.778 39.682 39.000 -0.159 0.000 1.140 123 F HN 0.728 nan 8.300 nan 0.000 0.557 124 H N 3.631 122.706 119.070 0.009 0.000 2.466 124 H HA 0.595 5.152 4.556 0.000 0.000 0.338 124 H C -1.048 174.221 175.328 -0.098 0.000 1.091 124 H CA -0.619 55.397 56.048 -0.055 0.000 1.207 124 H CB 0.805 30.521 29.762 -0.077 0.000 1.466 124 H HN 0.501 nan 8.280 nan 0.000 0.493 125 I N 5.560 125.744 120.570 -0.643 0.000 2.355 125 I HA 0.482 4.652 4.170 0.000 0.000 0.288 125 I C 0.584 176.319 176.117 -0.636 0.000 0.999 125 I CA -0.276 60.722 61.300 -0.503 0.000 1.163 125 I CB 1.518 39.353 38.000 -0.275 0.000 1.316 125 I HN 0.759 nan 8.210 nan 0.000 0.454 126 G N 3.636 112.182 108.800 -0.424 0.000 3.183 126 G HA2 0.205 4.166 3.960 0.000 0.000 0.247 126 G HA3 0.205 4.166 3.960 0.000 0.000 0.247 126 G C -0.051 174.801 174.900 -0.080 0.000 1.211 126 G CA -0.157 44.813 45.100 -0.217 0.000 0.835 126 G HN 0.443 nan 8.290 nan 0.000 0.604 127 D N 0.134 120.528 120.400 -0.009 0.000 2.363 127 D HA 0.094 4.734 4.640 0.000 0.000 0.220 127 D C 2.205 178.521 176.300 0.027 0.000 0.994 127 D CA 0.865 54.869 54.000 0.006 0.000 0.890 127 D CB 0.489 41.303 40.800 0.024 0.000 0.906 127 D HN 0.307 nan 8.370 nan 0.000 0.530 128 A N 0.479 123.326 122.820 0.045 0.000 2.030 128 A HA -0.026 4.295 4.320 0.000 0.000 0.215 128 A C 2.150 179.768 177.584 0.056 0.000 1.164 128 A CA 1.060 53.140 52.037 0.072 0.000 0.697 128 A CB 0.124 19.194 19.000 0.117 0.000 0.827 128 A HN 0.220 nan 8.150 nan 0.000 0.457 129 S N -2.166 113.542 115.700 0.014 0.000 2.526 129 S HA 0.681 5.151 4.470 0.000 0.000 0.220 129 S C 0.536 175.126 174.600 -0.016 0.000 1.017 129 S CA 0.448 58.650 58.200 0.004 0.000 0.930 129 S CB 0.145 63.322 63.200 -0.038 0.000 0.856 129 S HN 1.101 nan 8.310 nan 0.000 0.497 130 A N 0.990 123.788 122.820 -0.036 0.000 2.583 130 A HA 0.850 5.170 4.320 0.000 0.000 0.289 130 A C -1.016 176.536 177.584 -0.053 0.000 1.151 130 A CA -0.427 51.581 52.037 -0.048 0.000 0.695 130 A CB 1.312 20.271 19.000 -0.068 0.000 1.290 130 A HN 1.085 nan 8.150 nan 0.000 0.419 131 V N -2.075 117.794 119.914 -0.075 0.000 3.007 131 V HA 0.708 4.828 4.120 0.000 0.000 0.311 131 V C -0.653 175.387 176.094 -0.091 0.000 1.120 131 V CA -0.893 61.355 62.300 -0.086 0.000 0.980 131 V CB 1.439 33.200 31.823 -0.104 0.000 1.033 131 V HN 0.945 nan 8.190 nan 0.000 0.429 132 E N 2.964 123.121 120.200 -0.072 0.000 2.373 132 E HA 0.663 5.013 4.350 0.000 0.000 0.263 132 E C -0.368 176.285 176.600 0.088 0.000 1.073 132 E CA -0.165 56.241 56.400 0.011 0.000 0.894 132 E CB 1.651 31.401 29.700 0.084 0.000 1.008 132 E HN 0.810 nan 8.360 nan 0.000 0.420 133 I N -2.361 118.272 120.570 0.104 0.000 3.191 133 I HA 0.579 4.749 4.170 0.000 0.000 0.313 133 I C -1.215 174.738 176.117 -0.274 0.000 1.193 133 I CA -1.204 60.117 61.300 0.036 0.000 0.968 133 I CB 2.205 40.038 38.000 -0.278 0.000 1.262 133 I HN 0.220 nan 8.210 nan 0.000 0.456 134 K N 1.815 121.984 120.400 -0.384 0.000 2.375 134 K HA 0.628 4.948 4.320 0.000 0.000 0.249 134 K C -1.561 174.823 176.600 -0.360 0.000 0.942 134 K CA -0.576 55.375 56.287 -0.560 0.000 0.806 134 K CB 2.276 34.349 32.500 -0.713 0.000 1.227 134 K HN 0.358 nan 8.250 nan 0.000 0.430 135 F N -0.058 119.874 119.950 -0.030 0.000 2.377 135 F HA 0.103 4.630 4.527 0.000 0.000 0.335 135 F C 2.100 177.944 175.800 0.074 0.000 1.099 135 F CA -0.391 57.609 58.000 0.001 0.000 1.072 135 F CB 0.624 39.605 39.000 -0.031 0.000 1.417 135 F HN 0.656 nan 8.300 nan 0.000 0.495 136 S N 0.223 116.089 115.700 0.277 0.000 2.400 136 S HA -0.259 4.211 4.470 0.000 0.000 0.232 136 S C 1.080 175.761 174.600 0.136 0.000 1.025 136 S CA 1.597 59.912 58.200 0.191 0.000 0.993 136 S CB -1.130 62.125 63.200 0.092 0.000 0.808 136 S HN 0.736 nan 8.310 nan 0.000 0.478 137 N N 0.982 119.752 118.700 0.118 0.000 2.370 137 N HA 0.339 5.079 4.740 0.000 0.000 0.198 137 N C 1.211 176.735 175.510 0.023 0.000 1.156 137 N CA 0.549 53.633 53.050 0.057 0.000 0.839 137 N CB -0.386 38.127 38.487 0.044 0.000 0.989 137 N HN 0.581 nan 8.380 nan 0.000 0.468 138 G N -0.469 108.336 108.800 0.008 0.000 2.184 138 G HA2 -0.347 3.613 3.960 0.000 0.000 0.264 138 G HA3 -0.347 3.613 3.960 0.000 0.000 0.264 138 G C 0.183 175.001 174.900 -0.137 0.000 0.975 138 G CA 0.528 45.562 45.100 -0.110 0.000 0.642 138 G HN 0.823 nan 8.290 nan 0.000 0.536 139 S N -0.059 115.627 115.700 -0.024 0.000 2.576 139 S HA 0.618 5.088 4.470 0.000 0.000 0.276 139 S C 0.156 174.663 174.600 -0.154 0.000 1.339 139 S CA -0.200 57.989 58.200 -0.019 0.000 1.039 139 S CB 1.842 65.120 63.200 0.130 0.000 0.902 139 S HN 0.559 nan 8.310 nan 0.000 0.516 140 Q N 0.845 120.533 119.800 -0.188 0.000 2.212 140 Q HA 0.562 4.902 4.340 0.000 0.000 0.238 140 Q C -0.593 175.285 176.000 -0.203 0.000 0.955 140 Q CA -0.542 55.093 55.803 -0.280 0.000 0.906 140 Q CB 0.997 29.611 28.738 -0.208 0.000 1.215 140 Q HN 0.818 nan 8.270 nan 0.000 0.478 141 D N -0.665 119.588 120.400 -0.244 0.000 2.879 141 D HA 0.350 4.991 4.640 0.000 0.000 0.346 141 D C -1.620 174.601 176.300 -0.132 0.000 1.390 141 D CA -0.439 53.476 54.000 -0.142 0.000 0.838 141 D CB 1.007 41.728 40.800 -0.133 0.000 1.416 141 D HN 0.522 nan 8.370 nan 0.000 0.493 142 I N -1.288 119.234 120.570 -0.080 0.000 3.002 142 I HA 0.794 4.964 4.170 0.000 0.000 0.310 142 I C -1.664 174.406 176.117 -0.079 0.000 1.087 142 I CA -0.942 60.311 61.300 -0.079 0.000 1.017 142 I CB 2.439 40.407 38.000 -0.054 0.000 1.226 142 I HN 0.269 nan 8.210 nan 0.000 0.443 143 L N 4.096 125.256 121.223 -0.105 0.000 2.408 143 L HA 0.525 4.865 4.340 0.000 0.000 0.268 143 L C -1.582 175.248 176.870 -0.067 0.000 0.986 143 L CA -0.484 54.291 54.840 -0.110 0.000 0.820 143 L CB 2.084 43.979 42.059 -0.274 0.000 1.303 143 L HN 0.557 nan 8.230 nan 0.000 0.411 144 L N 6.958 128.181 121.223 0.001 0.000 2.417 144 L HA 0.473 4.813 4.340 0.000 0.000 0.258 144 L C -2.207 174.713 176.870 0.083 0.000 1.088 144 L CA -1.028 53.833 54.840 0.035 0.000 0.975 144 L CB 0.241 42.341 42.059 0.068 0.000 1.341 144 L HN 0.530 nan 8.230 nan 0.000 0.431 145 P HA 0.396 nan 4.420 nan 0.000 0.285 145 P C -0.202 177.181 177.300 0.139 0.000 1.285 145 P CA -0.491 62.702 63.100 0.155 0.000 0.854 145 P CB 2.020 33.810 31.700 0.151 0.000 1.180 146 N N -0.999 117.799 118.700 0.162 0.000 2.482 146 N HA 0.116 4.856 4.740 0.000 0.000 0.179 146 N C 0.012 175.602 175.510 0.134 0.000 1.039 146 N CA 0.717 53.844 53.050 0.128 0.000 0.884 146 N CB 0.262 38.814 38.487 0.108 0.000 1.113 146 N HN 0.178 nan 8.380 nan 0.000 0.440 147 V N 1.438 121.453 119.914 0.169 0.000 2.841 147 V HA 0.503 4.624 4.120 0.000 0.000 0.310 147 V C -0.731 175.493 176.094 0.218 0.000 1.090 147 V CA -0.747 61.654 62.300 0.169 0.000 0.930 147 V CB 2.930 34.847 31.823 0.157 0.000 1.014 147 V HN -0.085 nan 8.190 nan 0.000 0.425 148 I N 4.710 125.397 120.570 0.195 0.000 2.447 148 I HA 0.452 4.622 4.170 0.000 0.000 0.287 148 I C -1.030 175.215 176.117 0.214 0.000 1.023 148 I CA -0.552 60.879 61.300 0.219 0.000 1.083 148 I CB 1.941 40.044 38.000 0.171 0.000 1.245 148 I HN 0.340 nan 8.210 nan 0.000 0.434 149 I N 6.758 127.472 120.570 0.240 0.000 2.304 149 I HA 0.417 4.587 4.170 0.000 0.000 0.291 149 I C 0.178 176.482 176.117 0.313 0.000 1.018 149 I CA -0.046 61.414 61.300 0.267 0.000 1.260 149 I CB 1.009 39.157 38.000 0.247 0.000 1.390 149 I HN 0.563 nan 8.210 nan 0.000 0.475 150 M N 3.543 123.340 119.600 0.328 0.000 2.849 150 M HA 0.570 5.051 4.480 0.000 0.000 0.299 150 M C 0.724 177.264 176.300 0.400 0.000 1.223 150 M CA -0.645 54.839 55.300 0.307 0.000 0.856 150 M CB 2.103 34.799 32.600 0.159 0.000 1.680 150 M HN 0.609 nan 8.290 nan 0.000 0.506 151 G N -0.079 108.788 108.800 0.111 0.000 2.557 151 G HA2 0.603 4.563 3.960 0.000 0.000 0.292 151 G HA3 0.603 4.563 3.960 0.000 0.000 0.292 151 G C -0.577 174.293 174.900 -0.050 0.000 1.237 151 G CA -0.646 44.293 45.100 -0.269 0.000 0.978 151 G HN 0.855 nan 8.290 nan 0.000 0.498 152 A N -0.586 122.203 122.820 -0.053 0.000 2.555 152 A HA 0.391 4.711 4.320 0.000 0.000 0.233 152 A C 0.866 178.520 177.584 0.117 0.000 1.060 152 A CA 0.645 52.737 52.037 0.091 0.000 0.759 152 A CB -0.138 18.970 19.000 0.179 0.000 0.995 152 A HN 0.816 nan 8.150 nan 0.000 0.506 153 E N 2.333 122.578 120.200 0.075 0.000 3.099 153 E HA 0.342 4.693 4.350 0.000 0.000 0.259 153 E C -2.018 174.515 176.600 -0.110 0.000 1.274 153 E CA -1.272 55.153 56.400 0.042 0.000 1.111 153 E CB -0.354 29.323 29.700 -0.039 0.000 1.327 153 E HN 0.317 nan 8.360 nan 0.000 0.652 154 P HA -0.173 nan 4.420 nan 0.000 0.214 154 P C -0.038 176.925 177.300 -0.561 0.000 1.163 154 P CA 1.639 64.391 63.100 -0.579 0.000 0.889 154 P CB -0.106 31.277 31.700 -0.529 0.000 0.790 155 D N -0.297 119.719 120.400 -0.639 0.000 2.344 155 D HA 0.007 4.647 4.640 0.000 0.000 0.253 155 D C 0.888 176.831 176.300 -0.596 0.000 1.255 155 D CA -0.023 53.453 54.000 -0.872 0.000 0.894 155 D CB 0.185 40.639 40.800 -0.577 0.000 1.067 155 D HN -0.182 nan 8.370 nan 0.000 0.492 156 L N 4.101 124.875 121.223 -0.749 0.000 2.549 156 L HA -0.107 4.233 4.340 0.000 0.000 0.230 156 L C 1.637 178.274 176.870 -0.387 0.000 1.162 156 L CA 0.799 55.271 54.840 -0.613 0.000 0.834 156 L CB -0.456 41.037 42.059 -0.943 0.000 0.947 156 L HN 0.444 nan 8.230 nan 0.000 0.452 157 F N -1.173 118.508 119.950 -0.450 0.000 2.569 157 F HA 0.099 4.626 4.527 0.000 0.000 0.295 157 F C 1.451 177.092 175.800 -0.264 0.000 1.115 157 F CA -0.455 57.289 58.000 -0.426 0.000 1.450 157 F CB -0.430 38.058 39.000 -0.854 0.000 1.107 157 F HN -0.075 nan 8.300 nan 0.000 0.563 158 E N 1.000 121.184 120.200 -0.026 0.000 2.366 158 E HA 0.125 4.475 4.350 0.000 0.000 0.266 158 E C -0.233 176.476 176.600 0.181 0.000 1.015 158 E CA 0.396 56.829 56.400 0.055 0.000 0.906 158 E CB 0.604 30.299 29.700 -0.009 0.000 0.979 158 E HN -0.087 nan 8.360 nan 0.000 0.443 159 T N 4.430 119.147 114.554 0.272 0.000 2.930 159 T HA 0.411 4.761 4.350 0.000 0.000 0.313 159 T C -0.564 174.318 174.700 0.304 0.000 1.019 159 T CA -0.939 61.381 62.100 0.366 0.000 1.004 159 T CB 0.298 69.469 68.868 0.505 0.000 0.987 159 T HN 0.553 nan 8.240 nan 0.000 0.456 160 N N 1.051 119.903 118.700 0.253 0.000 3.039 160 N HA 0.770 5.510 4.740 0.000 0.000 0.257 160 N C -1.155 174.459 175.510 0.173 0.000 1.497 160 N CA -0.909 52.266 53.050 0.208 0.000 0.861 160 N CB 1.307 39.889 38.487 0.158 0.000 1.479 160 N HN 0.470 nan 8.380 nan 0.000 0.547 161 S N -1.586 114.194 115.700 0.133 0.000 2.671 161 S HA 0.926 5.396 4.470 0.000 0.000 0.277 161 S C -1.296 173.341 174.600 0.063 0.000 1.165 161 S CA -0.285 57.978 58.200 0.107 0.000 0.822 161 S CB 1.111 64.378 63.200 0.112 0.000 1.150 161 S HN 1.643 nan 8.310 nan 0.000 0.479 162 S N 0.295 116.033 115.700 0.063 0.000 2.597 162 S HA 0.519 4.989 4.470 0.000 0.000 0.274 162 S C -2.030 172.604 174.600 0.058 0.000 1.132 162 S CA -1.083 57.144 58.200 0.044 0.000 0.835 162 S CB 0.744 63.969 63.200 0.041 0.000 1.092 162 S HN 0.755 nan 8.310 nan 0.000 0.457 163 N N 0.940 119.670 118.700 0.051 0.000 2.443 163 N HA 0.398 5.138 4.740 0.000 0.000 0.295 163 N C -0.162 175.381 175.510 0.054 0.000 1.076 163 N CA -0.667 52.420 53.050 0.061 0.000 0.919 163 N CB 0.940 39.467 38.487 0.066 0.000 1.176 163 N HN 0.607 nan 8.380 nan 0.000 0.487 164 I N 1.077 121.684 120.570 0.062 0.000 2.996 164 I HA -0.151 4.019 4.170 0.000 0.000 0.311 164 I C 1.233 177.382 176.117 0.054 0.000 1.219 164 I CA 0.947 62.282 61.300 0.059 0.000 1.452 164 I CB -0.491 37.548 38.000 0.065 0.000 1.319 164 I HN 0.360 nan 8.210 nan 0.000 0.564 165 S N 6.622 122.355 115.700 0.054 0.000 2.501 165 S HA 0.688 5.158 4.470 0.000 0.000 0.301 165 S C -0.350 174.303 174.600 0.087 0.000 1.096 165 S CA -0.778 57.455 58.200 0.055 0.000 1.063 165 S CB 0.967 64.196 63.200 0.049 0.000 1.042 165 S HN 0.434 nan 8.310 nan 0.000 0.494 166 L N 3.109 124.412 121.223 0.133 0.000 2.376 166 L HA 0.578 4.918 4.340 0.000 0.000 0.267 166 L C 0.941 177.905 176.870 0.158 0.000 1.035 166 L CA -1.256 53.689 54.840 0.175 0.000 0.800 166 L CB 0.719 42.958 42.059 0.300 0.000 1.290 166 L HN 0.679 nan 8.230 nan 0.000 0.462 167 R N 0.721 121.293 120.500 0.119 0.000 2.705 167 R HA -0.124 4.216 4.340 0.000 0.000 0.264 167 R C 0.338 176.696 176.300 0.097 0.000 0.988 167 R CA 0.743 56.892 56.100 0.081 0.000 1.103 167 R CB -0.253 30.076 30.300 0.047 0.000 0.950 167 R HN 0.685 nan 8.270 nan 0.000 0.427 168 N N 1.583 120.326 118.700 0.072 0.000 2.693 168 N HA -0.305 4.435 4.740 0.000 0.000 0.249 168 N C -0.948 174.636 175.510 0.123 0.000 1.119 168 N CA 0.410 53.505 53.050 0.075 0.000 0.717 168 N CB -0.763 37.752 38.487 0.047 0.000 1.071 168 N HN 0.702 nan 8.380 nan 0.000 0.555 169 N N -0.504 118.275 118.700 0.130 0.000 2.642 169 N HA -0.244 4.496 4.740 0.000 0.000 0.269 169 N C -1.017 174.619 175.510 0.209 0.000 1.073 169 N CA 1.220 54.354 53.050 0.140 0.000 0.748 169 N CB -0.716 37.833 38.487 0.103 0.000 0.894 169 N HN 0.522 nan 8.380 nan 0.000 0.548 170 Y N 0.854 121.203 120.300 0.081 0.000 2.420 170 Y HA 0.521 5.071 4.550 0.000 0.000 0.334 170 Y C 0.127 176.113 175.900 0.143 0.000 1.094 170 Y CA -0.917 57.252 58.100 0.114 0.000 1.126 170 Y CB 0.989 39.500 38.460 0.085 0.000 1.217 170 Y HN 0.161 nan 8.280 nan 0.000 0.462 171 M N 8.840 128.125 119.600 -0.525 0.000 2.268 171 M HA 0.221 4.701 4.480 0.000 0.000 0.340 171 M C -2.029 173.963 176.300 -0.514 0.000 1.099 171 M CA -1.853 53.214 55.300 -0.388 0.000 1.053 171 M CB 1.169 33.654 32.600 -0.193 0.000 1.284 171 M HN 0.516 nan 8.290 nan 0.000 0.410 172 P HA -0.086 nan 4.420 nan 0.000 0.221 172 P C 0.850 178.227 177.300 0.127 0.000 1.145 172 P CA 1.199 64.302 63.100 0.005 0.000 0.795 172 P CB 0.228 32.037 31.700 0.181 0.000 0.775 173 S N -0.634 115.073 115.700 0.012 0.000 2.603 173 S HA 0.078 4.549 4.470 0.000 0.000 0.220 173 S C 1.165 175.740 174.600 -0.041 0.000 0.967 173 S CA 0.194 58.421 58.200 0.046 0.000 0.920 173 S CB -0.863 62.368 63.200 0.052 0.000 0.773 173 S HN 0.384 nan 8.310 nan 0.000 0.529 174 N N 0.548 119.101 118.700 -0.245 0.000 2.204 174 N HA 0.124 4.864 4.740 0.000 0.000 0.219 174 N C -0.301 174.783 175.510 -0.708 0.000 1.151 174 N CA 0.067 52.847 53.050 -0.451 0.000 0.867 174 N CB 0.457 38.603 38.487 -0.568 0.000 1.043 174 N HN 0.317 nan 8.380 nan 0.000 0.516 175 H N -1.263 117.861 119.070 0.091 0.000 2.985 175 H HA 0.240 4.797 4.556 0.000 0.000 0.246 175 H C 1.236 176.499 175.328 -0.108 0.000 1.181 175 H CA 0.437 56.529 56.048 0.073 0.000 0.972 175 H CB 0.814 30.727 29.762 0.252 0.000 2.016 175 H HN 0.262 nan 8.280 nan 0.000 0.672 176 G N 0.965 109.817 108.800 0.086 0.000 2.284 176 G HA2 -0.381 3.579 3.960 0.000 0.000 0.247 176 G HA3 -0.381 3.579 3.960 0.000 0.000 0.247 176 G C 0.996 175.935 174.900 0.065 0.000 1.012 176 G CA 0.603 45.804 45.100 0.167 0.000 0.618 176 G HN 0.370 nan 8.290 nan 0.000 0.521 177 F N 1.623 121.712 119.950 0.231 0.000 2.234 177 F HA 0.353 4.880 4.527 0.000 0.000 0.299 177 F C 2.140 178.085 175.800 0.242 0.000 1.087 177 F CA 1.719 59.849 58.000 0.218 0.000 1.340 177 F CB -0.354 38.785 39.000 0.231 0.000 1.031 177 F HN 1.029 nan 8.300 nan 0.000 0.500 178 G N 0.316 109.329 108.800 0.354 0.000 2.819 178 G HA2 0.068 4.028 3.960 0.000 0.000 0.682 178 G HA3 0.068 4.028 3.960 0.000 0.000 0.682 178 G C -0.510 174.523 174.900 0.222 0.000 1.481 178 G CA -0.494 44.749 45.100 0.240 0.000 0.904 178 G HN 0.798 nan 8.290 nan 0.000 0.563 179 S N -0.836 114.958 115.700 0.157 0.000 2.596 179 S HA 0.722 5.192 4.470 0.000 0.000 0.270 179 S C -0.008 174.656 174.600 0.107 0.000 1.155 179 S CA -0.575 57.703 58.200 0.130 0.000 0.827 179 S CB 1.349 64.616 63.200 0.112 0.000 1.130 179 S HN 1.337 nan 8.310 nan 0.000 0.467 180 I N 1.590 122.216 120.570 0.093 0.000 2.880 180 I HA 0.238 4.408 4.170 0.000 0.000 0.296 180 I C 0.874 177.045 176.117 0.089 0.000 1.220 180 I CA 0.363 61.716 61.300 0.089 0.000 1.435 180 I CB 0.155 38.200 38.000 0.074 0.000 1.339 180 I HN 0.866 nan 8.210 nan 0.000 0.583 181 A N 8.028 130.905 122.820 0.096 0.000 2.290 181 A HA 0.703 5.023 4.320 0.000 0.000 0.310 181 A C -0.455 177.191 177.584 0.104 0.000 1.202 181 A CA -0.500 51.593 52.037 0.094 0.000 0.837 181 A CB 0.562 19.616 19.000 0.089 0.000 1.139 181 A HN 0.524 nan 8.150 nan 0.000 0.509 182 I N 3.579 124.209 120.570 0.100 0.000 2.389 182 I HA 0.321 4.491 4.170 0.000 0.000 0.288 182 I C -0.579 175.613 176.117 0.125 0.000 0.999 182 I CA -0.431 60.937 61.300 0.114 0.000 1.129 182 I CB 1.363 39.423 38.000 0.100 0.000 1.288 182 I HN 0.299 nan 8.210 nan 0.000 0.444 183 V N 5.323 125.328 119.914 0.153 0.000 2.417 183 V HA 0.378 4.498 4.120 0.000 0.000 0.291 183 V C 0.369 176.603 176.094 0.233 0.000 1.024 183 V CA -0.538 61.866 62.300 0.173 0.000 0.861 183 V CB 1.754 33.668 31.823 0.152 0.000 0.985 183 V HN 0.724 nan 8.190 nan 0.000 0.436 184 T N 6.292 120.987 114.554 0.235 0.000 2.762 184 T HA 0.421 4.771 4.350 0.000 0.000 0.303 184 T C -0.704 174.233 174.700 0.395 0.000 0.977 184 T CA 0.070 62.327 62.100 0.261 0.000 0.961 184 T CB -0.165 68.811 68.868 0.181 0.000 0.944 184 T HN 0.418 nan 8.240 nan 0.000 0.481 185 F N 3.134 123.245 119.950 0.269 0.000 2.426 185 F HA 0.561 5.088 4.527 0.000 0.000 0.348 185 F C 0.098 176.138 175.800 0.400 0.000 1.124 185 F CA -1.592 56.601 58.000 0.321 0.000 1.008 185 F CB 1.688 40.888 39.000 0.332 0.000 1.139 185 F HN 0.366 nan 8.300 nan 0.000 0.452 186 S N 8.822 124.602 115.700 0.134 0.000 2.328 186 S HA 0.338 4.808 4.470 0.000 0.000 0.204 186 S C -1.557 172.946 174.600 -0.161 0.000 1.475 186 S CA -1.594 56.640 58.200 0.057 0.000 1.148 186 S CB 0.329 63.648 63.200 0.200 0.000 1.077 186 S HN 0.546 nan 8.310 nan 0.000 0.479 187 P HA -0.181 nan 4.420 nan 0.000 0.215 187 P C 0.657 177.866 177.300 -0.152 0.000 1.157 187 P CA 1.390 64.169 63.100 -0.535 0.000 0.874 187 P CB 0.138 31.517 31.700 -0.536 0.000 0.790 188 E N -1.966 118.191 120.200 -0.072 0.000 2.516 188 E HA -0.052 4.298 4.350 0.000 0.000 0.199 188 E C -0.259 176.122 176.600 -0.365 0.000 1.069 188 E CA 0.279 56.562 56.400 -0.194 0.000 0.876 188 E CB -0.326 29.240 29.700 -0.224 0.000 0.843 188 E HN 0.437 nan 8.360 nan 0.000 0.530 189 Y N -0.347 120.002 120.300 0.081 0.000 2.326 189 Y HA 0.329 4.879 4.550 0.000 0.000 0.329 189 Y C 0.034 176.071 175.900 0.228 0.000 0.973 189 Y CA -0.601 57.621 58.100 0.202 0.000 1.162 189 Y CB 2.001 40.680 38.460 0.364 0.000 1.147 189 Y HN -0.228 nan 8.280 nan 0.000 0.456 190 S N 3.282 119.114 115.700 0.221 0.000 2.704 190 S HA 0.802 5.272 4.470 0.000 0.000 0.296 190 S C -1.138 173.334 174.600 -0.213 0.000 1.138 190 S CA -0.614 57.581 58.200 -0.009 0.000 0.875 190 S CB 0.698 63.814 63.200 -0.141 0.000 1.151 190 S HN 0.422 nan 8.310 nan 0.000 0.500 191 F N 0.615 120.322 119.950 -0.405 0.000 2.509 191 F HA 0.774 5.301 4.527 0.000 0.000 0.334 191 F C -0.035 175.710 175.800 -0.092 0.000 1.060 191 F CA -1.196 56.502 58.000 -0.504 0.000 0.997 191 F CB 0.735 39.194 39.000 -0.901 0.000 1.271 191 F HN 0.538 nan 8.300 nan 0.000 0.488 192 R N 1.663 122.351 120.500 0.313 0.000 2.562 192 R HA 0.614 4.955 4.340 0.000 0.000 0.298 192 R C -1.991 174.541 176.300 0.386 0.000 0.961 192 R CA -0.697 55.519 56.100 0.194 0.000 0.881 192 R CB 1.409 31.816 30.300 0.179 0.000 1.159 192 R HN 0.827 nan 8.270 nan 0.000 0.450 193 F N 1.694 121.784 119.950 0.234 0.000 2.578 193 F HA 0.498 5.025 4.527 0.000 0.000 0.311 193 F C -1.088 174.872 175.800 0.268 0.000 1.094 193 F CA -1.356 56.817 58.000 0.288 0.000 0.923 193 F CB 1.055 40.099 39.000 0.075 0.000 1.230 193 F HN 0.547 nan 8.300 nan 0.000 0.450 194 N N 0.401 119.331 118.700 0.384 0.000 2.482 194 N HA 0.528 5.269 4.740 0.000 0.000 0.279 194 N C -1.205 174.549 175.510 0.406 0.000 1.182 194 N CA -0.576 52.623 53.050 0.249 0.000 0.969 194 N CB 1.393 39.967 38.487 0.145 0.000 1.201 194 N HN 0.761 nan 8.380 nan 0.000 0.523 195 D N -0.576 120.033 120.400 0.348 0.000 2.627 195 D HA 0.248 4.888 4.640 0.000 0.000 0.259 195 D C 0.229 176.670 176.300 0.235 0.000 1.164 195 D CA -0.569 53.652 54.000 0.369 0.000 1.087 195 D CB -0.254 40.839 40.800 0.489 0.000 1.217 195 D HN 0.553 nan 8.370 nan 0.000 0.630 196 N N -0.425 118.403 118.700 0.213 0.000 2.069 196 N HA -0.195 4.545 4.740 0.000 0.000 0.196 196 N C 0.524 176.104 175.510 0.117 0.000 1.024 196 N CA 2.190 55.331 53.050 0.150 0.000 0.869 196 N CB -0.360 38.210 38.487 0.137 0.000 1.035 196 N HN 0.487 nan 8.380 nan 0.000 0.434 197 S N 0.461 116.231 115.700 0.116 0.000 2.222 197 S HA 0.336 4.807 4.470 0.000 0.000 0.173 197 S C 0.347 174.978 174.600 0.053 0.000 1.466 197 S CA -0.783 57.462 58.200 0.075 0.000 1.184 197 S CB -0.692 62.545 63.200 0.063 0.000 1.168 197 S HN 0.397 nan 8.310 nan 0.000 0.475 198 M N -0.636 118.995 119.600 0.053 0.000 2.105 198 M HA -0.223 4.258 4.480 0.000 0.000 0.193 198 M C -1.463 174.811 176.300 -0.042 0.000 0.319 198 M CA 0.989 56.300 55.300 0.018 0.000 0.376 198 M CB -2.161 30.443 32.600 0.007 0.000 1.023 198 M HN 0.412 nan 8.290 nan 0.000 0.946 199 N N 2.535 121.199 118.700 -0.061 0.000 2.400 199 N HA 0.421 5.161 4.740 0.000 0.000 0.288 199 N C -0.773 174.472 175.510 -0.441 0.000 1.024 199 N CA -0.402 52.486 53.050 -0.269 0.000 0.894 199 N CB 1.313 39.644 38.487 -0.259 0.000 1.173 199 N HN 0.508 nan 8.380 nan 0.000 0.487 200 E N 1.662 121.529 120.200 -0.555 0.000 2.197 200 E HA 0.374 4.724 4.350 0.000 0.000 0.281 200 E C -0.808 175.290 176.600 -0.836 0.000 0.995 200 E CA -0.300 55.793 56.400 -0.511 0.000 0.808 200 E CB 1.112 30.629 29.700 -0.305 0.000 1.093 200 E HN 0.331 nan 8.360 nan 0.000 0.394 201 F N 1.916 121.547 119.950 -0.533 0.000 2.546 201 F HA 0.400 4.927 4.527 0.000 0.000 0.320 201 F C -0.014 175.317 175.800 -0.782 0.000 1.076 201 F CA -1.093 56.480 58.000 -0.710 0.000 0.928 201 F CB 1.085 39.501 39.000 -0.972 0.000 1.189 201 F HN 0.244 nan 8.300 nan 0.000 0.465 202 I N 2.019 122.401 120.570 -0.314 0.000 2.359 202 I HA 0.195 4.365 4.170 0.000 0.000 0.294 202 I C -0.034 175.998 176.117 -0.142 0.000 0.987 202 I CA -0.778 60.357 61.300 -0.275 0.000 1.225 202 I CB 1.259 39.075 38.000 -0.307 0.000 1.366 202 I HN 0.589 nan 8.210 nan 0.000 0.466 203 Q N 4.845 124.523 119.800 -0.203 0.000 2.300 203 Q HA -0.020 4.321 4.340 0.000 0.000 0.280 203 Q C -0.358 175.584 176.000 -0.097 0.000 1.033 203 Q CA 0.328 56.015 55.803 -0.192 0.000 0.903 203 Q CB 0.368 28.484 28.738 -1.037 0.000 1.195 203 Q HN 0.436 nan 8.270 nan 0.000 0.386 204 D N 4.763 125.171 120.400 0.014 0.000 2.390 204 D HA 0.083 4.723 4.640 0.000 0.000 0.249 204 D C -1.862 174.424 176.300 -0.024 0.000 1.144 204 D CA -1.990 52.050 54.000 0.066 0.000 0.880 204 D CB 1.386 42.206 40.800 0.032 0.000 1.182 204 D HN 0.433 nan 8.370 nan 0.000 0.451 205 P HA -0.102 nan 4.420 nan 0.000 0.216 205 P C 0.954 178.298 177.300 0.074 0.000 1.153 205 P CA 1.684 64.823 63.100 0.065 0.000 0.848 205 P CB 0.135 31.850 31.700 0.026 0.000 0.787 206 A N -0.480 122.337 122.820 -0.004 0.000 1.917 206 A HA -0.222 4.099 4.320 0.000 0.000 0.219 206 A C 2.143 179.566 177.584 -0.268 0.000 1.182 206 A CA 1.741 53.696 52.037 -0.137 0.000 0.633 206 A CB -1.720 17.170 19.000 -0.183 0.000 0.819 206 A HN 0.175 nan 8.150 nan 0.000 0.448 207 L N -0.258 120.821 121.223 -0.240 0.000 2.093 207 L HA -0.090 4.250 4.340 0.000 0.000 0.208 207 L C 2.455 179.255 176.870 -0.116 0.000 1.085 207 L CA 2.755 57.452 54.840 -0.239 0.000 0.755 207 L CB -0.948 40.996 42.059 -0.193 0.000 0.904 207 L HN 0.393 nan 8.230 nan 0.000 0.435 208 T N -0.296 114.239 114.554 -0.033 0.000 2.777 208 T HA -0.172 4.179 4.350 0.000 0.000 0.266 208 T C 1.791 176.509 174.700 0.029 0.000 1.040 208 T CA 1.528 63.676 62.100 0.080 0.000 1.141 208 T CB -0.415 68.562 68.868 0.182 0.000 0.868 208 T HN 0.281 nan 8.240 nan 0.000 0.444 209 L N 0.990 122.129 121.223 -0.139 0.000 2.046 209 L HA 0.078 4.418 4.340 0.000 0.000 0.208 209 L C 2.288 178.991 176.870 -0.278 0.000 1.077 209 L CA 1.690 56.309 54.840 -0.369 0.000 0.747 209 L CB -0.666 40.987 42.059 -0.678 0.000 0.896 209 L HN 0.232 nan 8.230 nan 0.000 0.432 210 M N -1.668 117.769 119.600 -0.272 0.000 2.213 210 M HA -0.233 4.247 4.480 0.000 0.000 0.263 210 M C 2.256 178.425 176.300 -0.218 0.000 1.062 210 M CA 1.736 56.869 55.300 -0.278 0.000 1.105 210 M CB -0.655 31.771 32.600 -0.290 0.000 1.385 210 M HN 0.445 nan 8.290 nan 0.000 0.417 211 H N 0.675 119.621 119.070 -0.206 0.000 2.326 211 H HA -0.107 4.449 4.556 0.000 0.000 0.301 211 H C 1.944 177.127 175.328 -0.242 0.000 1.081 211 H CA 1.705 57.629 56.048 -0.205 0.000 1.334 211 H CB 0.286 30.023 29.762 -0.042 0.000 1.385 211 H HN 0.179 nan 8.280 nan 0.000 0.504 212 E N 0.441 120.665 120.200 0.041 0.000 2.152 212 E HA -0.097 4.253 4.350 0.000 0.000 0.192 212 E C 2.488 179.042 176.600 -0.076 0.000 0.983 212 E CA 0.516 56.973 56.400 0.094 0.000 0.818 212 E CB -0.187 29.593 29.700 0.133 0.000 0.758 212 E HN 0.542 nan 8.360 nan 0.000 0.467 213 L N 0.375 121.488 121.223 -0.182 0.000 2.201 213 L HA -0.096 4.244 4.340 0.000 0.000 0.212 213 L C 2.319 179.011 176.870 -0.296 0.000 1.105 213 L CA 0.662 55.369 54.840 -0.223 0.000 0.775 213 L CB -0.249 41.634 42.059 -0.293 0.000 0.913 213 L HN 0.097 nan 8.230 nan 0.000 0.440 214 I N -1.491 118.822 120.570 -0.428 0.000 2.406 214 I HA -0.230 3.941 4.170 0.000 0.000 0.249 214 I C 2.493 178.184 176.117 -0.711 0.000 1.122 214 I CA 0.587 61.541 61.300 -0.577 0.000 1.431 214 I CB -0.360 37.257 38.000 -0.639 0.000 1.087 214 I HN 0.281 nan 8.210 nan 0.000 0.424 215 H N 0.250 119.030 119.070 -0.483 0.000 2.387 215 H HA -0.070 4.486 4.556 0.000 0.000 0.299 215 H C 2.571 177.797 175.328 -0.169 0.000 1.090 215 H CA 1.360 57.200 56.048 -0.347 0.000 1.332 215 H CB -0.184 29.461 29.762 -0.194 0.000 1.386 215 H HN 0.218 nan 8.280 nan 0.000 0.516 216 S N 0.792 116.486 115.700 -0.010 0.000 2.348 216 S HA -0.126 4.344 4.470 0.000 0.000 0.221 216 S C 2.300 176.928 174.600 0.047 0.000 1.033 216 S CA 1.006 59.222 58.200 0.026 0.000 1.010 216 S CB -0.456 62.747 63.200 0.006 0.000 0.891 216 S HN 0.196 nan 8.310 nan 0.000 0.442 217 L N 1.741 122.958 121.223 -0.010 0.000 2.079 217 L HA -0.163 4.177 4.340 0.000 0.000 0.210 217 L C 1.984 179.010 176.870 0.260 0.000 1.081 217 L CA 1.915 56.816 54.840 0.101 0.000 0.752 217 L CB -0.754 41.306 42.059 0.001 0.000 0.896 217 L HN 0.457 nan 8.230 nan 0.000 0.433 218 H N -1.693 117.388 119.070 0.018 0.000 2.389 218 H HA -0.047 4.509 4.556 0.000 0.000 0.299 218 H C 2.052 177.447 175.328 0.111 0.000 1.081 218 H CA 0.539 56.599 56.048 0.020 0.000 1.345 218 H CB -0.132 29.624 29.762 -0.011 0.000 1.393 218 H HN 0.540 nan 8.280 nan 0.000 0.520 219 G N 0.758 109.696 108.800 0.230 0.000 2.403 219 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 219 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 219 G C 1.676 176.678 174.900 0.170 0.000 1.154 219 G CA 0.290 45.490 45.100 0.167 0.000 0.784 219 G HN 0.182 nan 8.290 nan 0.000 0.538 220 L N -1.047 120.280 121.223 0.173 0.000 2.046 220 L HA -0.034 4.306 4.340 0.000 0.000 0.208 220 L C 2.255 179.171 176.870 0.076 0.000 1.077 220 L CA 0.809 55.723 54.840 0.123 0.000 0.747 220 L CB -0.336 41.784 42.059 0.102 0.000 0.896 220 L HN 0.160 nan 8.230 nan 0.000 0.432 221 Y N 0.436 120.806 120.300 0.117 0.000 2.502 221 Y HA 0.145 4.695 4.550 0.000 0.000 0.295 221 Y C 1.638 177.694 175.900 0.260 0.000 1.193 221 Y CA 0.293 58.481 58.100 0.146 0.000 1.295 221 Y CB -0.536 37.993 38.460 0.116 0.000 1.059 221 Y HN 0.242 nan 8.280 nan 0.000 0.514 222 G N 0.811 109.782 108.800 0.285 0.000 2.366 222 G HA2 -0.229 3.731 3.960 0.000 0.000 0.299 222 G HA3 -0.229 3.731 3.960 0.000 0.000 0.299 222 G C 0.654 175.676 174.900 0.203 0.000 1.020 222 G CA 0.442 45.679 45.100 0.229 0.000 1.026 222 G HN 0.593 nan 8.290 nan 0.000 0.512 223 A N -0.924 122.007 122.820 0.185 0.000 2.574 223 A HA 0.528 4.848 4.320 0.000 0.000 0.283 223 A C 1.559 179.200 177.584 0.095 0.000 1.270 223 A CA 0.588 52.701 52.037 0.126 0.000 0.945 223 A CB 0.128 19.176 19.000 0.081 0.000 1.127 223 A HN 0.430 nan 8.150 nan 0.000 0.522 224 K N -0.468 119.974 120.400 0.069 0.000 2.374 224 K HA 0.087 4.407 4.320 0.000 0.000 0.196 224 K C 1.930 178.517 176.600 -0.023 0.000 1.023 224 K CA 0.488 56.804 56.287 0.049 0.000 1.103 224 K CB 0.248 32.779 32.500 0.051 0.000 0.848 224 K HN 0.451 nan 8.250 nan 0.000 0.528 225 G N 1.968 110.726 108.800 -0.071 0.000 2.513 225 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 225 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 225 G C 1.320 176.158 174.900 -0.104 0.000 1.160 225 G CA 0.795 45.823 45.100 -0.121 0.000 0.767 225 G HN 0.101 nan 8.290 nan 0.000 0.571 226 I N 1.168 121.654 120.570 -0.141 0.000 2.927 226 I HA -0.000 4.170 4.170 0.000 0.000 0.268 226 I C 3.066 178.999 176.117 -0.306 0.000 1.153 226 I CA 1.634 62.730 61.300 -0.340 0.000 1.459 226 I CB -1.003 36.739 38.000 -0.429 0.000 1.149 226 I HN 0.362 nan 8.210 nan 0.000 0.443 227 T N -1.246 113.243 114.554 -0.109 0.000 2.881 227 T HA -0.123 4.228 4.350 0.000 0.000 0.270 227 T C 1.574 176.312 174.700 0.063 0.000 1.068 227 T CA 1.831 63.934 62.100 0.005 0.000 1.131 227 T CB -0.811 68.118 68.868 0.101 0.000 0.871 227 T HN 0.372 nan 8.240 nan 0.000 0.479 228 T N -2.144 112.435 114.554 0.041 0.000 3.122 228 T HA 0.362 4.712 4.350 0.000 0.000 0.250 228 T C 1.483 176.231 174.700 0.081 0.000 1.067 228 T CA -0.104 62.034 62.100 0.062 0.000 0.966 228 T CB 0.138 69.027 68.868 0.035 0.000 1.002 228 T HN 0.476 nan 8.240 nan 0.000 0.542 229 K N -0.322 120.131 120.400 0.088 0.000 2.287 229 K HA 0.147 4.467 4.320 0.000 0.000 0.199 229 K C -0.497 176.316 176.600 0.355 0.000 1.061 229 K CA -0.085 56.307 56.287 0.176 0.000 0.976 229 K CB 0.445 33.036 32.500 0.152 0.000 0.898 229 K HN 0.246 nan 8.250 nan 0.000 0.492 230 Y N 2.115 122.451 120.300 0.061 0.000 2.365 230 Y HA 0.187 4.737 4.550 0.000 0.000 0.340 230 Y C 0.321 176.266 175.900 0.075 0.000 1.016 230 Y CA -0.840 57.294 58.100 0.057 0.000 1.196 230 Y CB 0.930 39.419 38.460 0.047 0.000 1.167 230 Y HN 0.069 nan 8.280 nan 0.000 0.509 231 T N 1.651 116.320 114.554 0.193 0.000 2.906 231 T HA 0.716 5.066 4.350 0.000 0.000 0.295 231 T C -0.670 174.083 174.700 0.088 0.000 1.061 231 T CA -1.000 61.196 62.100 0.159 0.000 1.000 231 T CB 1.752 70.706 68.868 0.144 0.000 1.103 231 T HN 0.360 nan 8.240 nan 0.000 0.486 232 I N 1.075 121.701 120.570 0.093 0.000 2.442 232 I HA 0.327 4.497 4.170 0.000 0.000 0.279 232 I C 0.464 176.620 176.117 0.065 0.000 1.081 232 I CA -0.728 60.583 61.300 0.019 0.000 1.197 232 I CB -0.767 37.169 38.000 -0.108 0.000 1.394 232 I HN 0.724 nan 8.210 nan 0.000 0.488 246 T N 2.101 116.785 114.554 0.217 0.000 2.890 246 T HA 0.382 4.732 4.350 0.000 0.000 0.295 246 T C -0.102 174.802 174.700 0.340 0.000 0.993 246 T CA -0.802 61.458 62.100 0.267 0.000 0.979 246 T CB 0.918 69.984 68.868 0.331 0.000 0.967 246 T HN 0.516 nan 8.240 nan 0.000 0.441 247 N N 2.729 121.564 118.700 0.225 0.000 2.293 247 N HA -0.025 4.715 4.740 0.000 0.000 0.253 247 N C 1.856 177.573 175.510 0.346 0.000 1.248 247 N CA -0.005 53.181 53.050 0.226 0.000 0.845 247 N CB 0.599 39.166 38.487 0.133 0.000 1.073 247 N HN 0.727 nan 8.380 nan 0.000 0.464 248 I N -0.853 119.924 120.570 0.345 0.000 2.530 248 I HA -0.233 3.937 4.170 0.000 0.000 0.257 248 I C 1.836 178.167 176.117 0.358 0.000 1.179 248 I CA 1.252 62.800 61.300 0.414 0.000 1.440 248 I CB -0.234 37.903 38.000 0.228 0.000 1.087 248 I HN 0.397 nan 8.210 nan 0.000 0.440 249 E N 2.125 122.475 120.200 0.250 0.000 2.160 249 E HA -0.248 4.103 4.350 0.000 0.000 0.195 249 E C 2.002 178.741 176.600 0.231 0.000 0.991 249 E CA 1.609 58.158 56.400 0.248 0.000 0.810 249 E CB -0.156 29.660 29.700 0.194 0.000 0.742 249 E HN 0.549 nan 8.360 nan 0.000 0.466 250 E N -0.690 119.566 120.200 0.092 0.000 2.107 250 E HA -0.124 4.226 4.350 0.000 0.000 0.191 250 E C 1.877 178.312 176.600 -0.276 0.000 0.982 250 E CA 0.848 57.123 56.400 -0.209 0.000 0.809 250 E CB -0.293 29.081 29.700 -0.543 0.000 0.756 250 E HN 0.434 nan 8.360 nan 0.000 0.459 251 F N 0.484 120.494 119.950 0.100 0.000 2.416 251 F HA 0.044 4.571 4.527 0.000 0.000 0.296 251 F C 2.292 178.181 175.800 0.148 0.000 1.099 251 F CA 0.353 58.439 58.000 0.144 0.000 1.427 251 F CB -0.342 38.721 39.000 0.106 0.000 1.079 251 F HN -0.086 nan 8.300 nan 0.000 0.536 252 L N -0.661 120.735 121.223 0.289 0.000 2.217 252 L HA -0.135 4.206 4.340 0.000 0.000 0.211 252 L C 2.114 179.120 176.870 0.226 0.000 1.107 252 L CA 1.238 56.222 54.840 0.240 0.000 0.783 252 L CB -0.742 41.471 42.059 0.258 0.000 0.919 252 L HN 0.147 nan 8.230 nan 0.000 0.442 253 T N -1.206 113.409 114.554 0.102 0.000 2.939 253 T HA -0.079 4.271 4.350 0.000 0.000 0.254 253 T C 1.526 176.198 174.700 -0.046 0.000 1.041 253 T CA 0.590 62.593 62.100 -0.162 0.000 1.142 253 T CB -0.159 68.265 68.868 -0.740 0.000 0.874 253 T HN 0.139 nan 8.240 nan 0.000 0.452 254 F N 1.843 121.817 119.950 0.041 0.000 2.163 254 F HA 0.247 4.774 4.527 0.000 0.000 0.297 254 F C 1.718 177.628 175.800 0.184 0.000 1.094 254 F CA 1.155 59.266 58.000 0.185 0.000 1.290 254 F CB -0.544 38.559 39.000 0.172 0.000 1.017 254 F HN 0.373 nan 8.300 nan 0.000 0.483 255 G N -0.173 108.798 108.800 0.284 0.000 2.509 255 G HA2 0.011 3.971 3.960 0.000 0.000 0.259 255 G HA3 0.011 3.971 3.960 0.000 0.000 0.259 255 G C 0.949 175.920 174.900 0.119 0.000 1.169 255 G CA 0.190 45.399 45.100 0.182 0.000 0.953 255 G HN 1.434 nan 8.290 nan 0.000 0.563 256 G N -1.634 107.076 108.800 -0.150 0.000 2.652 256 G HA2 -0.030 3.930 3.960 0.000 0.000 0.318 256 G HA3 -0.030 3.930 3.960 0.000 0.000 0.318 256 G C 1.831 176.490 174.900 -0.402 0.000 1.295 256 G CA 3.200 47.767 45.100 -0.888 0.000 0.999 256 G HN 2.668 nan 8.290 nan 0.000 0.548 257 T N -2.331 112.016 114.554 -0.345 0.000 3.085 257 T HA 0.128 4.478 4.350 0.000 0.000 0.263 257 T C 1.469 176.173 174.700 0.007 0.000 1.127 257 T CA 1.715 63.740 62.100 -0.124 0.000 1.103 257 T CB 0.032 68.851 68.868 -0.082 0.000 0.921 257 T HN 0.396 nan 8.240 nan 0.000 0.510 258 D N 1.006 121.475 120.400 0.115 0.000 2.378 258 D HA 0.140 4.780 4.640 0.000 0.000 0.227 258 D C 1.658 178.088 176.300 0.216 0.000 1.012 258 D CA 0.231 54.392 54.000 0.270 0.000 0.905 258 D CB 0.008 41.117 40.800 0.515 0.000 0.895 258 D HN 0.437 nan 8.370 nan 0.000 0.532 259 L N 0.440 121.726 121.223 0.105 0.000 2.341 259 L HA -0.026 4.314 4.340 0.000 0.000 0.214 259 L C 1.864 178.737 176.870 0.005 0.000 1.115 259 L CA 0.354 55.233 54.840 0.065 0.000 0.820 259 L CB -0.093 41.986 42.059 0.034 0.000 0.944 259 L HN -0.044 nan 8.230 nan 0.000 0.452 260 N N 0.756 119.448 118.700 -0.014 0.000 2.244 260 N HA -0.113 4.628 4.740 0.000 0.000 0.183 260 N C 1.854 177.323 175.510 -0.068 0.000 1.016 260 N CA 1.235 54.263 53.050 -0.036 0.000 0.866 260 N CB -0.110 38.358 38.487 -0.032 0.000 0.980 260 N HN 0.369 nan 8.380 nan 0.000 0.430 261 I N 1.373 121.873 120.570 -0.116 0.000 2.423 261 I HA -0.154 4.016 4.170 0.000 0.000 0.254 261 I C 0.565 176.577 176.117 -0.174 0.000 1.151 261 I CA 0.707 61.885 61.300 -0.204 0.000 1.421 261 I CB -0.317 37.415 38.000 -0.447 0.000 1.079 261 I HN -0.029 nan 8.210 nan 0.000 0.431 262 I N 2.158 122.655 120.570 -0.122 0.000 2.436 262 I HA 0.012 4.182 4.170 0.000 0.000 0.289 262 I C 1.023 177.118 176.117 -0.037 0.000 1.083 262 I CA -0.253 61.009 61.300 -0.064 0.000 1.372 262 I CB 0.439 38.424 38.000 -0.024 0.000 1.408 262 I HN 0.149 nan 8.210 nan 0.000 0.516 263 T N 1.228 115.768 114.554 -0.024 0.000 2.898 263 T HA 0.027 4.377 4.350 0.000 0.000 0.301 263 T C 1.197 175.898 174.700 0.001 0.000 1.049 263 T CA -0.566 61.525 62.100 -0.014 0.000 1.095 263 T CB 1.600 70.460 68.868 -0.014 0.000 0.976 263 T HN 0.575 nan 8.240 nan 0.000 0.539 264 S N 1.087 116.784 115.700 -0.006 0.000 2.442 264 S HA -0.053 4.418 4.470 0.000 0.000 0.236 264 S C 2.206 176.811 174.600 0.009 0.000 1.007 264 S CA 0.957 59.154 58.200 -0.006 0.000 0.965 264 S CB -1.038 62.152 63.200 -0.016 0.000 0.773 264 S HN 0.893 nan 8.310 nan 0.000 0.504 265 A N 0.598 123.430 122.820 0.021 0.000 1.929 265 A HA -0.042 4.279 4.320 0.000 0.000 0.216 265 A C 2.112 179.750 177.584 0.091 0.000 1.176 265 A CA 1.231 53.293 52.037 0.041 0.000 0.628 265 A CB -0.506 18.513 19.000 0.032 0.000 0.816 265 A HN 0.666 nan 8.150 nan 0.000 0.444 266 Q N -0.372 119.495 119.800 0.113 0.000 2.049 266 Q HA -0.078 4.262 4.340 0.000 0.000 0.198 266 Q C 2.364 178.424 176.000 0.100 0.000 0.971 266 Q CA 1.575 57.494 55.803 0.194 0.000 0.833 266 Q CB -0.205 28.666 28.738 0.222 0.000 0.896 266 Q HN 0.596 nan 8.270 nan 0.000 0.434 267 S N 1.197 116.929 115.700 0.053 0.000 2.420 267 S HA -0.163 4.308 4.470 0.000 0.000 0.237 267 S C 1.588 176.229 174.600 0.069 0.000 1.023 267 S CA 1.019 59.238 58.200 0.032 0.000 0.991 267 S CB -0.255 62.948 63.200 0.004 0.000 0.792 267 S HN 0.338 nan 8.310 nan 0.000 0.488 268 N N 1.051 119.781 118.700 0.049 0.000 2.207 268 N HA -0.085 4.655 4.740 0.000 0.000 0.182 268 N C 0.889 176.454 175.510 0.092 0.000 1.020 268 N CA 1.093 54.167 53.050 0.040 0.000 0.858 268 N CB -0.169 38.328 38.487 0.016 0.000 0.991 268 N HN 0.272 nan 8.380 nan 0.000 0.427 269 D N 1.142 121.598 120.400 0.093 0.000 2.144 269 D HA -0.084 4.556 4.640 0.000 0.000 0.200 269 D C 2.075 178.405 176.300 0.049 0.000 0.978 269 D CA 0.372 54.417 54.000 0.075 0.000 0.833 269 D CB -0.161 40.692 40.800 0.089 0.000 0.961 269 D HN 0.257 nan 8.370 nan 0.000 0.470 270 I N 0.328 120.936 120.570 0.063 0.000 2.091 270 I HA -0.301 3.869 4.170 0.000 0.000 0.239 270 I C 2.376 178.632 176.117 0.231 0.000 1.061 270 I CA 1.313 62.684 61.300 0.118 0.000 1.317 270 I CB -1.429 36.663 38.000 0.153 0.000 1.031 270 I HN 0.091 nan 8.210 nan 0.000 0.401 271 Y N 1.888 122.240 120.300 0.087 0.000 2.145 271 Y HA -0.282 4.269 4.550 0.000 0.000 0.286 271 Y C 2.883 178.739 175.900 -0.074 0.000 1.145 271 Y CA 2.577 60.548 58.100 -0.215 0.000 1.148 271 Y CB -0.420 37.676 38.460 -0.606 0.000 0.981 271 Y HN 0.105 nan 8.280 nan 0.000 0.507 272 T N 0.993 115.650 114.554 0.172 0.000 2.652 272 T HA -0.211 4.139 4.350 0.000 0.000 0.267 272 T C 1.645 176.318 174.700 -0.045 0.000 1.039 272 T CA 1.721 63.864 62.100 0.071 0.000 1.153 272 T CB -0.344 68.574 68.868 0.084 0.000 0.863 272 T HN 0.464 nan 8.240 nan 0.000 0.428 273 N N 0.906 119.597 118.700 -0.015 0.000 2.142 273 N HA -0.024 4.716 4.740 0.000 0.000 0.186 273 N C 1.860 177.327 175.510 -0.071 0.000 1.023 273 N CA 0.763 53.796 53.050 -0.028 0.000 0.852 273 N CB -0.420 38.066 38.487 -0.003 0.000 0.998 273 N HN 0.182 nan 8.380 nan 0.000 0.424 274 L N 1.513 122.695 121.223 -0.070 0.000 2.046 274 L HA -0.097 4.243 4.340 0.000 0.000 0.208 274 L C 2.196 178.855 176.870 -0.353 0.000 1.077 274 L CA 1.093 55.843 54.840 -0.150 0.000 0.747 274 L CB -0.790 41.248 42.059 -0.034 0.000 0.896 274 L HN 0.079 nan 8.230 nan 0.000 0.432 275 L N -0.151 120.805 121.223 -0.445 0.000 1.989 275 L HA -0.169 4.171 4.340 0.000 0.000 0.211 275 L C 2.536 179.132 176.870 -0.455 0.000 1.071 275 L CA 2.271 56.579 54.840 -0.887 0.000 0.749 275 L CB -1.255 40.263 42.059 -0.903 0.000 0.890 275 L HN 0.275 nan 8.230 nan 0.000 0.431 276 A N -0.870 121.792 122.820 -0.264 0.000 1.908 276 A HA -0.249 4.071 4.320 0.000 0.000 0.218 276 A C 2.022 179.541 177.584 -0.109 0.000 1.181 276 A CA 1.995 53.943 52.037 -0.148 0.000 0.627 276 A CB -0.919 18.032 19.000 -0.082 0.000 0.818 276 A HN 0.595 nan 8.150 nan 0.000 0.445 277 D N -1.239 119.106 120.400 -0.092 0.000 2.097 277 D HA -0.144 4.496 4.640 0.000 0.000 0.195 277 D C 1.692 177.993 176.300 0.003 0.000 0.989 277 D CA 1.349 55.321 54.000 -0.046 0.000 0.827 277 D CB -0.383 40.424 40.800 0.012 0.000 0.966 277 D HN 0.536 nan 8.370 nan 0.000 0.456 278 Y N 1.244 121.441 120.300 -0.173 0.000 2.314 278 Y HA -0.004 4.546 4.550 0.000 0.000 0.293 278 Y C 2.274 178.040 175.900 -0.223 0.000 1.129 278 Y CA 0.340 58.337 58.100 -0.172 0.000 1.201 278 Y CB -0.355 38.134 38.460 0.049 0.000 0.999 278 Y HN -0.029 nan 8.280 nan 0.000 0.541 279 K N -0.004 120.364 120.400 -0.054 0.000 2.097 279 K HA -0.183 4.137 4.320 0.000 0.000 0.205 279 K C 2.123 178.670 176.600 -0.089 0.000 1.050 279 K CA 1.328 57.567 56.287 -0.080 0.000 0.938 279 K CB -0.009 32.427 32.500 -0.106 0.000 0.718 279 K HN 0.012 nan 8.250 nan 0.000 0.442 280 K N 2.022 122.358 120.400 -0.107 0.000 2.057 280 K HA -0.081 4.239 4.320 0.000 0.000 0.207 280 K C 1.663 178.165 176.600 -0.162 0.000 1.049 280 K CA 1.347 57.574 56.287 -0.100 0.000 0.931 280 K CB -0.340 32.114 32.500 -0.077 0.000 0.714 280 K HN 0.092 nan 8.250 nan 0.000 0.440 281 I N 0.749 121.124 120.570 -0.325 0.000 2.226 281 I HA -0.234 3.937 4.170 0.000 0.000 0.245 281 I C 2.371 178.257 176.117 -0.385 0.000 1.100 281 I CA 1.163 62.133 61.300 -0.551 0.000 1.374 281 I CB -0.627 36.745 38.000 -1.047 0.000 1.057 281 I HN 0.277 nan 8.210 nan 0.000 0.413 282 A N 0.183 122.857 122.820 -0.242 0.000 1.917 282 A HA -0.293 4.027 4.320 0.000 0.000 0.219 282 A C 2.525 180.114 177.584 0.008 0.000 1.182 282 A CA 2.496 54.490 52.037 -0.071 0.000 0.633 282 A CB -0.905 18.106 19.000 0.018 0.000 0.819 282 A HN 0.428 nan 8.150 nan 0.000 0.448 283 S N -0.778 114.909 115.700 -0.022 0.000 2.382 283 S HA -0.167 4.304 4.470 0.000 0.000 0.228 283 S C 2.023 176.633 174.600 0.016 0.000 1.027 283 S CA 1.791 59.997 58.200 0.010 0.000 0.991 283 S CB -0.284 62.911 63.200 -0.009 0.000 0.823 283 S HN 0.612 nan 8.310 nan 0.000 0.469 284 K N 0.222 120.609 120.400 -0.022 0.000 2.062 284 K HA 0.018 4.338 4.320 0.000 0.000 0.205 284 K C 2.042 178.679 176.600 0.062 0.000 1.051 284 K CA 1.144 57.442 56.287 0.018 0.000 0.941 284 K CB -0.362 32.153 32.500 0.026 0.000 0.719 284 K HN 0.295 nan 8.250 nan 0.000 0.440 285 L N 1.343 122.588 121.223 0.036 0.000 2.083 285 L HA -0.139 4.201 4.340 0.000 0.000 0.209 285 L C 1.808 178.779 176.870 0.168 0.000 1.083 285 L CA 1.784 56.682 54.840 0.097 0.000 0.752 285 L CB -0.530 41.474 42.059 -0.091 0.000 0.899 285 L HN -0.011 nan 8.230 nan 0.000 0.433 286 S N -0.440 115.404 115.700 0.241 0.000 2.419 286 S HA -0.159 4.311 4.470 0.000 0.000 0.233 286 S C 1.746 176.423 174.600 0.128 0.000 1.016 286 S CA 1.342 59.706 58.200 0.273 0.000 0.974 286 S CB -0.274 63.044 63.200 0.197 0.000 0.786 286 S HN 0.532 nan 8.310 nan 0.000 0.492 287 K N 0.930 121.372 120.400 0.071 0.000 2.400 287 K HA 0.158 4.479 4.320 0.000 0.000 0.194 287 K C -0.018 176.570 176.600 -0.019 0.000 1.033 287 K CA 0.035 56.336 56.287 0.023 0.000 1.021 287 K CB 0.151 32.658 32.500 0.012 0.000 0.808 287 K HN 0.133 nan 8.250 nan 0.000 0.505 288 V N 2.679 122.562 119.914 -0.052 0.000 2.540 288 V HA -0.052 4.068 4.120 0.000 0.000 0.297 288 V C 0.112 176.113 176.094 -0.154 0.000 1.024 288 V CA 0.135 62.318 62.300 -0.194 0.000 1.105 288 V CB 0.733 32.283 31.823 -0.455 0.000 0.938 288 V HN 0.209 nan 8.190 nan 0.000 0.482 289 Q N 4.779 124.488 119.800 -0.153 0.000 2.312 289 Q HA 0.608 4.949 4.340 0.000 0.000 0.263 289 Q C -0.902 175.041 176.000 -0.095 0.000 0.995 289 Q CA -0.599 55.153 55.803 -0.085 0.000 0.853 289 Q CB 2.050 30.759 28.738 -0.048 0.000 1.300 289 Q HN 0.699 nan 8.270 nan 0.000 0.448 290 V N 1.628 121.519 119.914 -0.038 0.000 2.459 290 V HA 0.559 4.680 4.120 0.000 0.000 0.295 290 V C 0.622 176.733 176.094 0.028 0.000 1.029 290 V CA 0.182 62.486 62.300 0.006 0.000 0.874 290 V CB 1.360 33.222 31.823 0.065 0.000 0.985 290 V HN 0.946 nan 8.190 nan 0.000 0.438 291 S N 2.561 118.283 115.700 0.038 0.000 2.453 291 S HA 0.016 4.486 4.470 0.000 0.000 0.231 291 S C 0.790 175.417 174.600 0.045 0.000 1.005 291 S CA 0.702 58.924 58.200 0.036 0.000 0.949 291 S CB -0.446 62.776 63.200 0.036 0.000 0.774 291 S HN 0.889 nan 8.310 nan 0.000 0.510 292 N N 0.778 119.516 118.700 0.063 0.000 2.287 292 N HA 0.323 5.063 4.740 0.000 0.000 0.289 292 N C -2.765 172.794 175.510 0.081 0.000 1.066 292 N CA -1.668 51.420 53.050 0.064 0.000 0.841 292 N CB 2.355 40.882 38.487 0.067 0.000 1.599 292 N HN -0.109 nan 8.380 nan 0.000 0.476 293 P HA 0.013 nan 4.420 nan 0.000 0.234 293 P C 1.237 178.591 177.300 0.090 0.000 1.167 293 P CA 0.504 63.651 63.100 0.078 0.000 0.763 293 P CB 0.517 32.252 31.700 0.059 0.000 0.835 294 L N -1.407 119.869 121.223 0.089 0.000 2.465 294 L HA -0.073 4.268 4.340 0.000 0.000 0.224 294 L C 2.181 179.132 176.870 0.134 0.000 1.145 294 L CA 0.418 55.312 54.840 0.089 0.000 0.834 294 L CB -0.595 41.510 42.059 0.077 0.000 0.944 294 L HN -0.020 nan 8.230 nan 0.000 0.451 295 L N -0.620 120.711 121.223 0.179 0.000 2.375 295 L HA 0.006 4.346 4.340 0.000 0.000 0.215 295 L C 1.880 178.952 176.870 0.337 0.000 1.108 295 L CA 1.225 56.240 54.840 0.291 0.000 0.830 295 L CB -0.658 41.580 42.059 0.297 0.000 0.959 295 L HN 0.224 nan 8.230 nan 0.000 0.457 296 N N 0.103 118.944 118.700 0.235 0.000 2.061 296 N HA -0.205 4.536 4.740 0.000 0.000 0.193 296 N C -1.007 174.628 175.510 0.209 0.000 1.030 296 N CA 1.487 54.676 53.050 0.231 0.000 0.856 296 N CB -0.796 37.785 38.487 0.157 0.000 1.023 296 N HN 0.258 nan 8.380 nan 0.000 0.424 297 P HA -0.171 nan 4.420 nan 0.000 0.219 297 P C 0.564 177.836 177.300 -0.047 0.000 1.144 297 P CA 1.039 64.145 63.100 0.011 0.000 0.806 297 P CB -0.020 31.639 31.700 -0.067 0.000 0.771 298 Y N 0.192 120.499 120.300 0.012 0.000 2.293 298 Y HA -0.118 4.432 4.550 0.000 0.000 0.291 298 Y C 2.031 177.905 175.900 -0.044 0.000 1.137 298 Y CA 1.293 59.306 58.100 -0.145 0.000 1.202 298 Y CB -0.487 37.862 38.460 -0.184 0.000 0.990 298 Y HN -0.063 nan 8.280 nan 0.000 0.537 299 K N -0.368 120.288 120.400 0.427 0.000 2.148 299 K HA -0.146 4.174 4.320 0.000 0.000 0.204 299 K C 1.318 178.071 176.600 0.255 0.000 1.050 299 K CA 1.474 58.049 56.287 0.480 0.000 0.942 299 K CB -0.116 32.649 32.500 0.442 0.000 0.724 299 K HN 0.246 nan 8.250 nan 0.000 0.446 300 D N 0.603 121.101 120.400 0.164 0.000 2.178 300 D HA -0.099 4.541 4.640 0.000 0.000 0.202 300 D C 1.885 178.196 176.300 0.018 0.000 0.974 300 D CA 0.612 54.679 54.000 0.110 0.000 0.841 300 D CB -0.154 40.691 40.800 0.076 0.000 0.953 300 D HN -0.098 nan 8.370 nan 0.000 0.478 301 V N 0.509 120.343 119.914 -0.133 0.000 2.343 301 V HA -0.220 3.901 4.120 0.000 0.000 0.247 301 V C 1.912 177.904 176.094 -0.170 0.000 1.051 301 V CA 1.306 63.446 62.300 -0.265 0.000 1.036 301 V CB -0.421 31.071 31.823 -0.552 0.000 0.654 301 V HN 0.079 nan 8.190 nan 0.000 0.451 302 F N 0.126 120.168 119.950 0.153 0.000 2.293 302 F HA -0.004 4.523 4.527 0.000 0.000 0.297 302 F C 2.388 178.305 175.800 0.194 0.000 1.089 302 F CA 1.109 59.261 58.000 0.253 0.000 1.377 302 F CB -0.617 38.600 39.000 0.363 0.000 1.051 302 F HN 0.207 nan 8.300 nan 0.000 0.511 303 E N 0.543 120.882 120.200 0.232 0.000 2.077 303 E HA -0.193 4.158 4.350 0.000 0.000 0.193 303 E C 2.322 179.043 176.600 0.201 0.000 0.989 303 E CA 1.120 57.627 56.400 0.178 0.000 0.800 303 E CB -0.074 29.774 29.700 0.247 0.000 0.746 303 E HN 0.301 nan 8.360 nan 0.000 0.452 304 A N 1.595 124.503 122.820 0.148 0.000 1.872 304 A HA -0.172 4.148 4.320 0.000 0.000 0.214 304 A C 2.127 179.767 177.584 0.094 0.000 1.187 304 A CA 1.601 53.704 52.037 0.109 0.000 0.614 304 A CB -0.479 18.557 19.000 0.060 0.000 0.826 304 A HN 0.203 nan 8.150 nan 0.000 0.442 305 K N -1.347 119.074 120.400 0.035 0.000 2.032 305 K HA -0.194 4.127 4.320 0.000 0.000 0.209 305 K C 1.319 177.792 176.600 -0.211 0.000 1.048 305 K CA 1.970 58.176 56.287 -0.135 0.000 0.927 305 K CB -0.337 31.926 32.500 -0.395 0.000 0.712 305 K HN 0.564 nan 8.250 nan 0.000 0.441 306 Y N -0.022 120.289 120.300 0.018 0.000 2.471 306 Y HA 0.228 4.778 4.550 0.000 0.000 0.286 306 Y C 0.924 176.925 175.900 0.169 0.000 1.188 306 Y CA 0.270 58.320 58.100 -0.082 0.000 1.286 306 Y CB 0.522 38.776 38.460 -0.343 0.000 1.072 306 Y HN 0.321 nan 8.280 nan 0.000 0.517 307 G N 1.533 110.491 108.800 0.265 0.000 2.359 307 G HA2 -0.271 3.689 3.960 0.000 0.000 0.298 307 G HA3 -0.271 3.689 3.960 0.000 0.000 0.298 307 G C -0.352 174.706 174.900 0.264 0.000 1.030 307 G CA -0.021 45.236 45.100 0.261 0.000 1.149 307 G HN 0.314 nan 8.290 nan 0.000 0.512 308 L N -0.350 121.025 121.223 0.253 0.000 2.352 308 L HA 0.703 5.044 4.340 0.000 0.000 0.269 308 L C -0.063 176.967 176.870 0.267 0.000 1.034 308 L CA -1.156 53.842 54.840 0.263 0.000 0.806 308 L CB 1.267 43.500 42.059 0.290 0.000 1.244 308 L HN 0.035 nan 8.230 nan 0.000 0.447 309 D N 0.545 121.090 120.400 0.242 0.000 2.433 309 D HA 0.347 4.988 4.640 0.000 0.000 0.236 309 D C -0.872 175.499 176.300 0.119 0.000 1.026 309 D CA -0.470 53.631 54.000 0.168 0.000 0.884 309 D CB 2.624 43.487 40.800 0.106 0.000 1.384 309 D HN 0.266 nan 8.370 nan 0.000 0.477 310 K N 1.744 122.140 120.400 -0.006 0.000 2.307 310 K HA 0.236 4.556 4.320 0.000 0.000 0.263 310 K C -0.631 175.893 176.600 -0.126 0.000 0.973 310 K CA -0.676 55.466 56.287 -0.242 0.000 0.846 310 K CB 1.018 33.300 32.500 -0.364 0.000 1.100 310 K HN 0.401 nan 8.250 nan 0.000 0.438 311 D N 3.044 123.374 120.400 -0.118 0.000 2.440 311 D HA 0.096 4.736 4.640 0.000 0.000 0.269 311 D C 0.993 177.255 176.300 -0.065 0.000 1.249 311 D CA -0.287 53.676 54.000 -0.062 0.000 1.055 311 D CB 0.373 41.150 40.800 -0.039 0.000 1.104 311 D HN 0.380 nan 8.370 nan 0.000 0.561 312 A N -0.566 122.232 122.820 -0.038 0.000 2.019 312 A HA -0.092 4.228 4.320 0.000 0.000 0.219 312 A C 1.977 179.540 177.584 -0.036 0.000 1.164 312 A CA 1.378 53.396 52.037 -0.031 0.000 0.644 312 A CB -0.770 18.220 19.000 -0.017 0.000 0.805 312 A HN 0.436 nan 8.150 nan 0.000 0.449 313 S N -1.367 114.309 115.700 -0.040 0.000 2.593 313 S HA 0.356 4.826 4.470 0.000 0.000 0.217 313 S C 1.293 175.860 174.600 -0.055 0.000 0.966 313 S CA 0.652 58.830 58.200 -0.037 0.000 0.914 313 S CB -0.043 63.141 63.200 -0.026 0.000 0.776 313 S HN 1.592 nan 8.310 nan 0.000 0.523 314 G N 1.853 110.597 108.800 -0.093 0.000 2.160 314 G HA2 -0.200 3.760 3.960 0.000 0.000 0.244 314 G HA3 -0.200 3.760 3.960 0.000 0.000 0.244 314 G C -0.154 174.622 174.900 -0.206 0.000 1.022 314 G CA -0.322 44.689 45.100 -0.149 0.000 0.741 314 G HN 0.433 nan 8.290 nan 0.000 0.508 315 I N 0.742 121.205 120.570 -0.177 0.000 2.362 315 I HA 0.385 4.555 4.170 0.000 0.000 0.289 315 I C 0.608 176.645 176.117 -0.132 0.000 0.994 315 I CA -1.637 59.594 61.300 -0.114 0.000 1.158 315 I CB 0.540 38.524 38.000 -0.027 0.000 1.315 315 I HN 0.047 nan 8.210 nan 0.000 0.451 316 Y N 4.097 124.423 120.300 0.043 0.000 2.357 316 Y HA 0.314 4.864 4.550 0.000 0.000 0.340 316 Y C 1.101 177.020 175.900 0.032 0.000 1.260 316 Y CA 0.297 58.428 58.100 0.051 0.000 1.425 316 Y CB 0.804 39.304 38.460 0.068 0.000 1.326 316 Y HN 0.650 nan 8.280 nan 0.000 0.580 317 S N -0.963 114.867 115.700 0.216 0.000 2.543 317 S HA 0.459 4.929 4.470 0.000 0.000 0.274 317 S C -1.564 173.112 174.600 0.126 0.000 1.149 317 S CA -1.218 57.054 58.200 0.120 0.000 0.866 317 S CB 0.485 63.727 63.200 0.071 0.000 1.111 317 S HN 0.385 nan 8.310 nan 0.000 0.457 318 V N 3.313 123.278 119.914 0.084 0.000 2.529 318 V HA 0.216 4.336 4.120 0.000 0.000 0.292 318 V C 0.688 176.843 176.094 0.102 0.000 1.028 318 V CA -0.267 62.094 62.300 0.102 0.000 1.074 318 V CB 0.398 32.228 31.823 0.012 0.000 0.958 318 V HN 0.916 nan 8.190 nan 0.000 0.481 319 N N 5.734 124.527 118.700 0.155 0.000 2.439 319 N HA 0.107 4.847 4.740 0.000 0.000 0.243 319 N C 1.053 176.669 175.510 0.176 0.000 1.088 319 N CA -0.451 52.684 53.050 0.143 0.000 0.940 319 N CB 0.798 39.375 38.487 0.151 0.000 1.180 319 N HN 0.519 nan 8.380 nan 0.000 0.505 320 I N 2.512 123.163 120.570 0.134 0.000 2.229 320 I HA -0.327 3.843 4.170 0.000 0.000 0.250 320 I C 2.113 178.373 176.117 0.238 0.000 1.096 320 I CA 1.082 62.485 61.300 0.172 0.000 1.358 320 I CB -0.919 37.150 38.000 0.116 0.000 1.047 320 I HN 0.666 nan 8.210 nan 0.000 0.422 321 N N 1.226 120.030 118.700 0.173 0.000 2.106 321 N HA -0.175 4.565 4.740 0.000 0.000 0.188 321 N C 1.790 177.400 175.510 0.168 0.000 1.029 321 N CA 1.179 54.321 53.050 0.153 0.000 0.848 321 N CB 0.153 38.705 38.487 0.107 0.000 1.007 321 N HN 0.416 nan 8.380 nan 0.000 0.423 322 K N -0.173 120.335 120.400 0.180 0.000 2.147 322 K HA -0.138 4.182 4.320 0.000 0.000 0.205 322 K C 1.923 178.659 176.600 0.227 0.000 1.049 322 K CA 0.903 57.297 56.287 0.178 0.000 0.936 322 K CB -0.266 32.343 32.500 0.182 0.000 0.722 322 K HN 0.168 nan 8.250 nan 0.000 0.446 323 F N 2.810 122.846 119.950 0.144 0.000 2.113 323 F HA -0.170 4.358 4.527 0.000 0.000 0.297 323 F C 1.731 177.626 175.800 0.157 0.000 1.103 323 F CA 1.367 59.462 58.000 0.159 0.000 1.248 323 F CB -0.224 38.831 39.000 0.092 0.000 0.999 323 F HN -0.000 nan 8.300 nan 0.000 0.475 324 N N 0.796 119.617 118.700 0.202 0.000 2.205 324 N HA -0.186 4.554 4.740 0.000 0.000 0.186 324 N C 1.392 176.950 175.510 0.079 0.000 1.015 324 N CA 1.613 54.752 53.050 0.149 0.000 0.862 324 N CB -0.540 38.072 38.487 0.209 0.000 0.986 324 N HN 0.429 nan 8.380 nan 0.000 0.429 325 D N 0.536 120.972 120.400 0.059 0.000 2.137 325 D HA 0.062 4.702 4.640 0.000 0.000 0.202 325 D C 2.143 178.428 176.300 -0.026 0.000 0.970 325 D CA 0.238 54.254 54.000 0.027 0.000 0.837 325 D CB -0.067 40.754 40.800 0.035 0.000 0.981 325 D HN 0.250 nan 8.370 nan 0.000 0.475 326 I N 0.451 120.998 120.570 -0.038 0.000 2.264 326 I HA -0.267 3.904 4.170 0.000 0.000 0.248 326 I C 2.255 178.253 176.117 -0.198 0.000 1.111 326 I CA 0.758 61.998 61.300 -0.100 0.000 1.382 326 I CB -0.196 37.809 38.000 0.009 0.000 1.060 326 I HN -0.095 nan 8.210 nan 0.000 0.418 327 F N 1.821 121.538 119.950 -0.388 0.000 2.084 327 F HA -0.233 4.294 4.527 0.001 0.000 0.296 327 F C 2.606 178.331 175.800 -0.125 0.000 1.111 327 F CA 1.796 59.597 58.000 -0.332 0.000 1.224 327 F CB -0.258 38.501 39.000 -0.402 0.000 0.991 327 F HN -0.160 nan 8.300 nan 0.000 0.471 328 K N 0.769 121.208 120.400 0.064 0.000 2.009 328 K HA -0.299 4.021 4.320 0.000 0.000 0.210 328 K C 2.345 178.838 176.600 -0.179 0.000 1.049 328 K CA 1.998 58.281 56.287 -0.007 0.000 0.929 328 K CB -0.407 32.101 32.500 0.014 0.000 0.714 328 K HN 0.262 nan 8.250 nan 0.000 0.440 329 K N 0.855 121.117 120.400 -0.229 0.000 2.044 329 K HA -0.163 4.157 4.320 0.000 0.000 0.210 329 K C 2.247 178.579 176.600 -0.447 0.000 1.049 329 K CA 1.554 57.631 56.287 -0.350 0.000 0.927 329 K CB -0.179 32.167 32.500 -0.257 0.000 0.713 329 K HN 0.180 nan 8.250 nan 0.000 0.443 330 L N -0.264 120.664 121.223 -0.492 0.000 2.079 330 L HA -0.213 4.127 4.340 0.000 0.000 0.210 330 L C 1.773 178.232 176.870 -0.685 0.000 1.081 330 L CA 1.430 55.877 54.840 -0.654 0.000 0.752 330 L CB -0.371 41.040 42.059 -1.081 0.000 0.896 330 L HN 0.281 nan 8.230 nan 0.000 0.433 331 Y N -1.288 118.809 120.300 -0.338 0.000 2.457 331 Y HA 0.012 4.562 4.550 0.000 0.000 0.263 331 Y C 2.626 178.422 175.900 -0.173 0.000 1.164 331 Y CA 0.372 58.342 58.100 -0.217 0.000 1.274 331 Y CB -0.269 37.995 38.460 -0.327 0.000 1.097 331 Y HN 0.173 nan 8.280 nan 0.000 0.523 332 S N -0.625 114.932 115.700 -0.238 0.000 2.474 332 S HA -0.071 4.399 4.470 0.000 0.000 0.235 332 S C 0.162 174.580 174.600 -0.304 0.000 0.997 332 S CA 0.264 58.276 58.200 -0.314 0.000 0.949 332 S CB -0.757 62.138 63.200 -0.508 0.000 0.766 332 S HN 0.106 nan 8.310 nan 0.000 0.517 333 F N 3.195 123.116 119.950 -0.049 0.000 2.411 333 F HA 0.581 5.108 4.527 0.000 0.000 0.355 333 F C 0.860 176.620 175.800 -0.067 0.000 1.117 333 F CA -0.556 57.402 58.000 -0.070 0.000 1.139 333 F CB 1.215 40.145 39.000 -0.116 0.000 1.120 333 F HN 0.146 nan 8.300 nan 0.000 0.493 334 T N -0.714 113.910 114.554 0.117 0.000 2.883 334 T HA 0.261 4.611 4.350 0.000 0.000 0.301 334 T C 0.375 175.051 174.700 -0.040 0.000 1.158 334 T CA -0.810 61.306 62.100 0.026 0.000 1.007 334 T CB 1.983 70.893 68.868 0.071 0.000 1.186 334 T HN 0.597 nan 8.240 nan 0.000 0.499 335 Q N -0.063 119.659 119.800 -0.130 0.000 2.046 335 Q HA -0.027 4.313 4.340 0.000 0.000 0.200 335 Q C 1.729 177.550 176.000 -0.298 0.000 0.975 335 Q CA 1.359 57.032 55.803 -0.216 0.000 0.836 335 Q CB -0.269 28.304 28.738 -0.275 0.000 0.896 335 Q HN 0.738 nan 8.270 nan 0.000 0.428 336 F N 1.573 121.191 119.950 -0.553 0.000 2.120 336 F HA -0.267 4.260 4.527 0.000 0.000 0.300 336 F C 1.740 177.445 175.800 -0.158 0.000 1.095 336 F CA 2.292 60.064 58.000 -0.380 0.000 1.249 336 F CB -0.220 38.622 39.000 -0.263 0.000 0.995 336 F HN 0.263 nan 8.300 nan 0.000 0.480 337 D N -0.390 119.995 120.400 -0.026 0.000 2.162 337 D HA -0.112 4.528 4.640 0.000 0.000 0.205 337 D C 2.243 178.507 176.300 -0.059 0.000 0.964 337 D CA 1.106 55.085 54.000 -0.036 0.000 0.847 337 D CB -0.214 40.631 40.800 0.075 0.000 0.988 337 D HN 0.356 nan 8.370 nan 0.000 0.480 338 L N 0.237 121.456 121.223 -0.007 0.000 2.131 338 L HA -0.098 4.243 4.340 0.000 0.000 0.210 338 L C 2.531 179.472 176.870 0.118 0.000 1.092 338 L CA 0.944 55.845 54.840 0.103 0.000 0.759 338 L CB -0.465 41.662 42.059 0.114 0.000 0.903 338 L HN 0.116 nan 8.230 nan 0.000 0.435 339 A N -0.037 122.734 122.820 -0.081 0.000 1.883 339 A HA -0.239 4.082 4.320 0.000 0.000 0.217 339 A C 2.366 179.875 177.584 -0.125 0.000 1.186 339 A CA 2.510 54.456 52.037 -0.152 0.000 0.624 339 A CB -1.013 17.800 19.000 -0.311 0.000 0.822 339 A HN 0.412 nan 8.150 nan 0.000 0.444 340 T N 0.212 114.659 114.554 -0.178 0.000 2.684 340 T HA -0.157 4.193 4.350 0.000 0.000 0.267 340 T C 1.719 176.388 174.700 -0.052 0.000 1.036 340 T CA 1.812 63.840 62.100 -0.120 0.000 1.148 340 T CB -0.269 68.510 68.868 -0.148 0.000 0.863 340 T HN 0.562 nan 8.240 nan 0.000 0.436 341 K N -0.134 120.236 120.400 -0.051 0.000 2.555 341 K HA 0.124 4.444 4.320 0.000 0.000 0.193 341 K C 0.762 177.222 176.600 -0.234 0.000 1.032 341 K CA 0.552 56.765 56.287 -0.123 0.000 1.004 341 K CB -0.013 32.400 32.500 -0.145 0.000 0.804 341 K HN 0.322 nan 8.250 nan 0.000 0.496 342 F N 0.216 120.106 119.950 -0.100 0.000 2.706 342 F HA 0.097 4.624 4.527 0.000 0.000 0.313 342 F C -0.196 175.545 175.800 -0.097 0.000 1.096 342 F CA -0.352 57.586 58.000 -0.103 0.000 1.219 342 F CB 0.606 39.530 39.000 -0.126 0.000 1.051 342 F HN -0.140 nan 8.300 nan 0.000 0.568 343 Q N 0.052 119.889 119.800 0.062 0.000 2.470 343 Q HA -0.133 4.207 4.340 0.000 0.000 0.294 343 Q C -1.092 174.843 176.000 -0.108 0.000 1.356 343 Q CA 0.317 56.181 55.803 0.101 0.000 0.805 343 Q CB -1.809 27.013 28.738 0.140 0.000 1.157 343 Q HN 0.127 nan 8.270 nan 0.000 0.431 344 V N 0.208 119.907 119.914 -0.359 0.000 2.628 344 V HA 0.537 4.658 4.120 0.000 0.000 0.306 344 V C 0.163 175.624 176.094 -1.056 0.000 1.045 344 V CA -0.997 60.953 62.300 -0.582 0.000 0.905 344 V CB 2.129 33.796 31.823 -0.261 0.000 0.997 344 V HN 0.157 nan 8.190 nan 0.000 0.436 345 K N 2.950 122.668 120.400 -1.137 0.000 2.297 345 K HA 0.429 4.750 4.320 0.000 0.000 0.286 345 K C -0.807 175.652 176.600 -0.235 0.000 1.053 345 K CA 0.119 55.883 56.287 -0.873 0.000 0.940 345 K CB 0.573 32.585 32.500 -0.813 0.000 1.019 345 K HN 0.788 nan 8.250 nan 0.000 0.475 346 C N 6.705 125.883 119.300 -0.202 0.000 2.498 346 C HA 0.619 5.079 4.460 0.000 0.000 0.316 346 C C -0.159 174.734 174.990 -0.161 0.000 1.209 346 C CA -0.958 57.934 59.018 -0.210 0.000 1.518 346 C CB 0.387 27.969 27.740 -0.263 0.000 2.147 346 C HN 1.114 nan 8.230 nan 0.000 0.483 347 R N 4.399 124.620 120.500 -0.466 0.000 2.893 347 R HA 0.192 4.532 4.340 0.000 0.000 0.279 347 R C 0.956 177.423 176.300 0.279 0.000 1.076 347 R CA 0.284 56.239 56.100 -0.242 0.000 1.203 347 R CB 0.402 30.389 30.300 -0.521 0.000 1.137 347 R HN 0.892 nan 8.270 nan 0.000 0.541 348 Q N -0.569 119.371 119.800 0.233 0.000 2.339 348 Q HA 0.059 4.399 4.340 0.000 0.000 0.205 348 Q C 0.166 176.265 176.000 0.165 0.000 0.925 348 Q CA 0.645 56.635 55.803 0.313 0.000 0.898 348 Q CB 0.484 29.351 28.738 0.215 0.000 1.013 348 Q HN 0.617 nan 8.270 nan 0.000 0.504 349 T N -1.113 113.362 114.554 -0.131 0.000 2.893 349 T HA 0.235 4.585 4.350 0.000 0.000 0.293 349 T C -0.608 173.589 174.700 -0.839 0.000 1.027 349 T CA -0.788 61.070 62.100 -0.402 0.000 0.988 349 T CB 1.331 70.131 68.868 -0.113 0.000 1.043 349 T HN 0.247 nan 8.240 nan 0.000 0.461 350 Y N 5.439 125.002 120.300 -1.228 0.000 2.133 350 Y HA 0.245 4.795 4.550 0.000 0.000 0.287 350 Y C 1.018 176.680 175.900 -0.397 0.000 1.134 350 Y CA 0.998 58.523 58.100 -0.957 0.000 1.133 350 Y CB 0.016 38.067 38.460 -0.681 0.000 0.987 350 Y HN 0.510 nan 8.280 nan 0.000 0.502 351 I N 1.437 121.795 120.570 -0.352 0.000 2.872 351 I HA 0.242 4.412 4.170 0.000 0.000 0.291 351 I C 0.780 176.744 176.117 -0.255 0.000 1.216 351 I CA 1.512 62.646 61.300 -0.275 0.000 1.424 351 I CB -0.338 37.648 38.000 -0.025 0.000 1.351 351 I HN 0.548 nan 8.210 nan 0.000 0.592 352 G N 6.209 114.837 108.800 -0.287 0.000 2.402 352 G HA2 0.006 3.966 3.960 0.000 0.000 0.666 352 G HA3 0.006 3.966 3.960 0.000 0.000 0.666 352 G C -1.218 173.335 174.900 -0.578 0.000 1.402 352 G CA -0.887 43.974 45.100 -0.398 0.000 0.920 352 G HN 0.454 nan 8.290 nan 0.000 0.651 353 Q N -0.268 119.147 119.800 -0.643 0.000 2.222 353 Q HA 0.718 5.058 4.340 0.000 0.000 0.252 353 Q C -1.059 174.446 176.000 -0.825 0.000 0.926 353 Q CA -0.257 55.244 55.803 -0.504 0.000 0.899 353 Q CB 1.927 30.518 28.738 -0.245 0.000 1.250 353 Q HN 0.579 nan 8.270 nan 0.000 0.441 354 Y N -0.393 119.827 120.300 -0.132 0.000 2.553 354 Y HA 0.294 4.844 4.550 0.000 0.000 0.347 354 Y C -0.093 175.787 175.900 -0.033 0.000 1.019 354 Y CA -1.243 56.798 58.100 -0.098 0.000 1.032 354 Y CB 1.525 39.842 38.460 -0.237 0.000 1.284 354 Y HN 0.348 nan 8.280 nan 0.000 0.466 355 K N 1.534 122.028 120.400 0.158 0.000 2.349 355 K HA 0.265 4.585 4.320 0.000 0.000 0.289 355 K C -1.785 174.736 176.600 -0.132 0.000 1.064 355 K CA 0.016 56.306 56.287 0.007 0.000 0.947 355 K CB -0.156 32.347 32.500 0.005 0.000 1.007 355 K HN 0.488 nan 8.250 nan 0.000 0.478 356 Y N 4.150 124.186 120.300 -0.441 0.000 2.299 356 Y HA 0.348 4.899 4.550 0.000 0.000 0.326 356 Y C -0.096 175.343 175.900 -0.769 0.000 1.164 356 Y CA 0.085 57.795 58.100 -0.649 0.000 1.234 356 Y CB 0.654 38.141 38.460 -1.622 0.000 1.219 356 Y HN 0.458 nan 8.280 nan 0.000 0.497 357 F N 1.102 121.001 119.950 -0.085 0.000 2.679 357 F HA 0.477 5.004 4.527 0.000 0.000 0.341 357 F C -0.170 175.652 175.800 0.036 0.000 1.095 357 F CA -1.375 56.622 58.000 -0.005 0.000 1.004 357 F CB 1.236 40.197 39.000 -0.066 0.000 1.388 357 F HN 0.059 nan 8.300 nan 0.000 0.505 358 K N 2.754 123.243 120.400 0.148 0.000 2.389 358 K HA 0.414 4.734 4.320 0.000 0.000 0.261 358 K C -0.941 175.565 176.600 -0.156 0.000 1.014 358 K CA -0.195 55.937 56.287 -0.258 0.000 0.920 358 K CB 0.252 32.597 32.500 -0.258 0.000 1.149 358 K HN 0.611 nan 8.250 nan 0.000 0.444 359 L N 1.847 122.964 121.223 -0.177 0.000 2.492 359 L HA 0.066 4.407 4.340 0.000 0.000 0.280 359 L C 1.085 177.900 176.870 -0.092 0.000 1.240 359 L CA -0.031 54.750 54.840 -0.099 0.000 0.831 359 L CB 0.082 42.103 42.059 -0.063 0.000 1.100 359 L HN 0.519 nan 8.230 nan 0.000 0.505 360 S N 0.165 115.841 115.700 -0.041 0.000 2.617 360 S HA -0.009 4.461 4.470 0.000 0.000 0.259 360 S C 0.312 174.903 174.600 -0.015 0.000 1.301 360 S CA -0.606 57.581 58.200 -0.021 0.000 0.984 360 S CB 0.265 63.467 63.200 0.003 0.000 0.954 360 S HN 0.642 nan 8.310 nan 0.000 0.572 361 N N 1.088 119.787 118.700 -0.002 0.000 2.355 361 N HA -0.054 4.686 4.740 0.000 0.000 0.282 361 N C 0.672 176.187 175.510 0.009 0.000 1.374 361 N CA 0.305 53.356 53.050 0.002 0.000 0.929 361 N CB -0.472 38.024 38.487 0.015 0.000 1.278 361 N HN 0.529 nan 8.380 nan 0.000 0.491 362 L N 3.069 124.271 121.223 -0.035 0.000 2.265 362 L HA -0.128 4.212 4.340 0.000 0.000 0.215 362 L C 1.607 178.485 176.870 0.014 0.000 1.117 362 L CA 0.677 55.472 54.840 -0.076 0.000 0.782 362 L CB -0.138 41.785 42.059 -0.227 0.000 0.914 362 L HN 0.643 nan 8.230 nan 0.000 0.441 363 L N -0.788 120.446 121.223 0.018 0.000 2.610 363 L HA -0.030 4.310 4.340 0.000 0.000 0.232 363 L C 0.951 177.848 176.870 0.044 0.000 1.149 363 L CA 0.029 54.889 54.840 0.033 0.000 0.872 363 L CB -0.497 41.575 42.059 0.021 0.000 0.992 363 L HN 0.258 nan 8.230 nan 0.000 0.447 364 N N 1.140 119.872 118.700 0.054 0.000 2.402 364 N HA -0.035 4.705 4.740 0.000 0.000 0.252 364 N C 0.209 175.762 175.510 0.073 0.000 1.118 364 N CA 0.031 53.114 53.050 0.055 0.000 0.945 364 N CB 1.008 39.528 38.487 0.055 0.000 1.147 364 N HN 0.080 nan 8.380 nan 0.000 0.495 365 D N 1.449 121.879 120.400 0.050 0.000 2.350 365 D HA -0.042 4.598 4.640 0.000 0.000 0.216 365 D C 0.854 177.177 176.300 0.038 0.000 0.968 365 D CA 0.835 54.859 54.000 0.040 0.000 0.894 365 D CB 0.405 41.216 40.800 0.018 0.000 0.909 365 D HN 0.415 nan 8.370 nan 0.000 0.520 366 S N -0.245 115.482 115.700 0.046 0.000 2.527 366 S HA 0.115 4.586 4.470 0.000 0.000 0.222 366 S C 1.946 176.588 174.600 0.070 0.000 0.985 366 S CA 0.086 58.312 58.200 0.043 0.000 0.921 366 S CB 0.565 63.785 63.200 0.033 0.000 0.772 366 S HN 0.285 nan 8.310 nan 0.000 0.529 367 I N -1.632 119.002 120.570 0.107 0.000 3.136 367 I HA 0.215 4.385 4.170 0.000 0.000 0.262 367 I C -0.020 176.268 176.117 0.286 0.000 1.132 367 I CA 0.407 61.816 61.300 0.181 0.000 1.450 367 I CB 0.298 38.409 38.000 0.184 0.000 1.315 367 I HN 0.157 nan 8.210 nan 0.000 0.460 368 Y N 3.463 123.788 120.300 0.042 0.000 2.346 368 Y HA 0.379 4.930 4.550 0.000 0.000 0.332 368 Y C -0.702 175.152 175.900 -0.077 0.000 0.985 368 Y CA -1.352 56.692 58.100 -0.093 0.000 1.112 368 Y CB 0.822 39.136 38.460 -0.244 0.000 1.170 368 Y HN 0.130 nan 8.280 nan 0.000 0.447 369 N N 4.552 123.041 118.700 -0.353 0.000 2.453 369 N HA 0.319 5.060 4.740 0.000 0.000 0.290 369 N C 0.278 175.589 175.510 -0.333 0.000 1.250 369 N CA -0.648 52.269 53.050 -0.222 0.000 0.815 369 N CB 1.132 39.545 38.487 -0.122 0.000 1.381 369 N HN 0.666 nan 8.380 nan 0.000 0.510 370 I N 0.274 120.750 120.570 -0.156 0.000 2.163 370 I HA -0.267 3.903 4.170 0.000 0.000 0.240 370 I C 2.353 178.407 176.117 -0.106 0.000 1.081 370 I CA 1.685 62.917 61.300 -0.112 0.000 1.353 370 I CB -0.372 37.604 38.000 -0.040 0.000 1.054 370 I HN 0.720 nan 8.210 nan 0.000 0.407 371 S N 0.654 116.301 115.700 -0.088 0.000 2.348 371 S HA -0.181 4.289 4.470 0.000 0.000 0.221 371 S C 1.748 176.305 174.600 -0.072 0.000 1.033 371 S CA 1.268 59.429 58.200 -0.064 0.000 1.010 371 S CB -0.458 62.709 63.200 -0.054 0.000 0.891 371 S HN 0.503 nan 8.310 nan 0.000 0.442 372 E N 0.778 120.913 120.200 -0.109 0.000 2.473 372 E HA 0.361 4.711 4.350 0.000 0.000 0.204 372 E C 1.402 177.886 176.600 -0.194 0.000 0.994 372 E CA 0.142 56.484 56.400 -0.096 0.000 0.945 372 E CB 0.476 30.145 29.700 -0.051 0.000 0.990 372 E HN 0.616 nan 8.360 nan 0.000 0.493 373 G N 1.398 109.938 108.800 -0.433 0.000 2.595 373 G HA2 -0.400 3.560 3.960 0.000 0.000 0.297 373 G HA3 -0.400 3.560 3.960 0.000 0.000 0.297 373 G C 0.561 175.080 174.900 -0.636 0.000 1.181 373 G CA 0.727 45.253 45.100 -0.956 0.000 0.963 373 G HN 0.234 nan 8.290 nan 0.000 0.541 374 Y N 2.077 122.257 120.300 -0.200 0.000 2.262 374 Y HA 0.233 4.783 4.550 0.000 0.000 0.295 374 Y C 2.145 178.044 175.900 -0.001 0.000 1.121 374 Y CA 0.971 59.070 58.100 -0.001 0.000 1.144 374 Y CB -0.227 38.288 38.460 0.092 0.000 1.043 374 Y HN 0.323 nan 8.280 nan 0.000 0.528 375 N N 2.237 121.049 118.700 0.186 0.000 2.950 375 N HA 0.044 4.784 4.740 0.000 0.000 0.313 375 N C -0.557 174.998 175.510 0.075 0.000 1.213 375 N CA 0.489 53.625 53.050 0.143 0.000 1.184 375 N CB -0.506 38.094 38.487 0.189 0.000 1.454 375 N HN 0.300 nan 8.380 nan 0.000 0.532 376 I N 1.249 121.854 120.570 0.059 0.000 2.441 376 I HA -0.007 4.163 4.170 0.000 0.000 0.287 376 I C 1.029 177.160 176.117 0.024 0.000 1.049 376 I CA -0.401 60.913 61.300 0.024 0.000 1.381 376 I CB 0.385 38.395 38.000 0.018 0.000 1.409 376 I HN 0.272 nan 8.210 nan 0.000 0.523 377 N N 4.211 122.918 118.700 0.012 0.000 1.347 377 N HA -0.376 4.364 4.740 0.000 0.000 0.141 377 N C 1.027 176.544 175.510 0.011 0.000 0.677 377 N CA 2.059 55.114 53.050 0.008 0.000 1.016 377 N CB -0.856 37.633 38.487 0.004 0.000 1.268 377 N HN 0.756 nan 8.380 nan 0.000 0.487 378 N N 1.325 120.030 118.700 0.008 0.000 2.272 378 N HA 0.009 4.749 4.740 0.000 0.000 0.185 378 N C 1.675 177.193 175.510 0.014 0.000 1.014 378 N CA 0.975 54.029 53.050 0.006 0.000 0.870 378 N CB -0.260 38.228 38.487 0.002 0.000 0.975 378 N HN 0.433 nan 8.380 nan 0.000 0.433 379 L N 0.312 121.552 121.223 0.028 0.000 2.551 379 L HA -0.077 4.263 4.340 0.000 0.000 0.228 379 L C 2.015 178.931 176.870 0.076 0.000 1.153 379 L CA 0.554 55.424 54.840 0.050 0.000 0.851 379 L CB -0.299 41.797 42.059 0.062 0.000 0.959 379 L HN 0.351 nan 8.230 nan 0.000 0.451 380 K N -0.404 120.032 120.400 0.060 0.000 2.217 380 K HA -0.013 4.307 4.320 0.000 0.000 0.202 380 K C 0.723 177.334 176.600 0.018 0.000 1.051 380 K CA 0.330 56.666 56.287 0.083 0.000 0.952 380 K CB -0.326 32.208 32.500 0.056 0.000 0.736 380 K HN 0.011 nan 8.250 nan 0.000 0.453 381 V N 3.677 123.575 119.914 -0.026 0.000 2.450 381 V HA -0.051 4.069 4.120 0.000 0.000 0.281 381 V C -0.107 175.897 176.094 -0.149 0.000 1.019 381 V CA 0.649 62.891 62.300 -0.096 0.000 1.062 381 V CB -0.771 31.017 31.823 -0.059 0.000 0.979 381 V HN 0.682 nan 8.190 nan 0.000 0.477 382 N N 4.075 122.557 118.700 -0.363 0.000 2.708 382 N HA -0.234 4.506 4.740 0.000 0.000 0.251 382 N C -0.455 174.877 175.510 -0.296 0.000 1.123 382 N CA 0.525 53.305 53.050 -0.450 0.000 0.739 382 N CB -0.982 37.421 38.487 -0.139 0.000 1.113 382 N HN 0.681 nan 8.380 nan 0.000 0.561 383 F N -1.665 118.311 119.950 0.044 0.000 2.807 383 F HA -0.266 4.262 4.527 0.000 0.000 0.297 383 F C 1.294 177.202 175.800 0.180 0.000 1.024 383 F CA 0.589 58.625 58.000 0.061 0.000 1.008 383 F CB -2.080 36.875 39.000 -0.075 0.000 1.142 383 F HN 0.227 nan 8.300 nan 0.000 0.829 384 R N 0.647 121.284 120.500 0.228 0.000 2.073 384 R HA -0.013 4.328 4.340 0.000 0.000 0.229 384 R C 2.493 178.861 176.300 0.114 0.000 1.120 384 R CA 1.145 57.334 56.100 0.147 0.000 0.967 384 R CB -0.540 29.798 30.300 0.063 0.000 0.862 384 R HN 0.616 nan 8.270 nan 0.000 0.436 385 G N 1.024 109.899 108.800 0.126 0.000 2.503 385 G HA2 -0.306 3.654 3.960 0.000 0.000 0.221 385 G HA3 -0.306 3.654 3.960 0.000 0.000 0.221 385 G C 1.221 176.112 174.900 -0.014 0.000 1.131 385 G CA 0.636 45.786 45.100 0.084 0.000 0.756 385 G HN 0.367 nan 8.290 nan 0.000 0.572 386 Q N -0.224 119.637 119.800 0.102 0.000 2.403 386 Q HA 0.080 4.421 4.340 0.000 0.000 0.203 386 Q C 0.497 176.532 176.000 0.058 0.000 0.932 386 Q CA -0.457 55.376 55.803 0.050 0.000 0.945 386 Q CB 0.188 29.047 28.738 0.202 0.000 1.045 386 Q HN 0.264 nan 8.270 nan 0.000 0.511 387 N N 0.745 119.445 118.700 -0.000 0.000 2.399 387 N HA 0.060 4.800 4.740 0.000 0.000 0.259 387 N C 0.505 175.823 175.510 -0.319 0.000 1.160 387 N CA 0.080 52.957 53.050 -0.288 0.000 0.946 387 N CB 1.070 39.424 38.487 -0.222 0.000 1.156 387 N HN 0.180 nan 8.380 nan 0.000 0.489 388 A N 4.529 127.109 122.820 -0.399 0.000 1.896 388 A HA -0.264 4.056 4.320 0.000 0.000 0.220 388 A C 0.712 178.112 177.584 -0.308 0.000 1.206 388 A CA 1.932 53.740 52.037 -0.383 0.000 0.647 388 A CB -0.475 18.272 19.000 -0.422 0.000 0.828 388 A HN 0.830 nan 8.150 nan 0.000 0.455 389 N N -1.565 116.970 118.700 -0.275 0.000 3.040 389 N HA 0.501 5.241 4.740 0.000 0.000 0.305 389 N C -0.352 175.057 175.510 -0.169 0.000 1.611 389 N CA -0.066 52.863 53.050 -0.202 0.000 1.049 389 N CB 1.055 39.439 38.487 -0.172 0.000 1.342 389 N HN 0.341 nan 8.380 nan 0.000 0.497 390 L N -1.266 119.862 121.223 -0.159 0.000 4.194 390 L HA 0.364 4.704 4.340 0.000 0.000 0.409 390 L C -0.741 176.069 176.870 -0.099 0.000 1.084 390 L CA 0.129 54.899 54.840 -0.116 0.000 1.510 390 L CB 0.730 42.719 42.059 -0.117 0.000 1.780 390 L HN 0.262 nan 8.230 nan 0.000 0.634 391 N N -0.339 118.284 118.700 -0.128 0.000 2.679 391 N HA 0.291 5.031 4.740 0.000 0.000 0.240 391 N C -2.408 173.005 175.510 -0.161 0.000 1.537 391 N CA -0.932 52.047 53.050 -0.119 0.000 0.793 391 N CB 1.016 39.436 38.487 -0.111 0.000 1.391 391 N HN -0.104 nan 8.380 nan 0.000 0.524 392 P HA 0.020 nan 4.420 nan 0.000 0.225 392 P C 1.212 178.428 177.300 -0.139 0.000 1.148 392 P CA 0.650 63.653 63.100 -0.161 0.000 0.779 392 P CB 0.317 31.941 31.700 -0.126 0.000 0.780 393 R N 0.172 120.609 120.500 -0.104 0.000 2.170 393 R HA -0.130 4.210 4.340 0.000 0.000 0.242 393 R C 2.162 178.417 176.300 -0.074 0.000 1.145 393 R CA 1.352 57.411 56.100 -0.067 0.000 0.984 393 R CB -0.994 29.287 30.300 -0.032 0.000 0.869 393 R HN 0.373 nan 8.270 nan 0.000 0.455 394 I N -1.398 119.083 120.570 -0.147 0.000 2.830 394 I HA 0.014 4.184 4.170 0.000 0.000 0.263 394 I C 0.060 176.082 176.117 -0.158 0.000 1.230 394 I CA 0.692 61.884 61.300 -0.180 0.000 1.480 394 I CB 0.027 37.715 38.000 -0.519 0.000 1.095 394 I HN -0.163 nan 8.210 nan 0.000 0.455 395 I N 0.886 121.349 120.570 -0.177 0.000 2.797 395 I HA 0.347 4.517 4.170 0.000 0.000 0.307 395 I C 0.408 176.474 176.117 -0.084 0.000 1.033 395 I CA -0.602 60.607 61.300 -0.152 0.000 1.071 395 I CB 1.779 39.617 38.000 -0.270 0.000 1.255 395 I HN 0.006 nan 8.210 nan 0.000 0.445 396 T N 0.946 115.476 114.554 -0.039 0.000 2.882 396 T HA 0.647 4.997 4.350 0.000 0.000 0.287 396 T C -2.198 172.504 174.700 0.003 0.000 0.992 396 T CA -1.413 60.676 62.100 -0.017 0.000 1.076 396 T CB 0.511 69.372 68.868 -0.012 0.000 0.961 396 T HN 0.321 nan 8.240 nan 0.000 0.490 397 P HA 0.414 nan 4.420 nan 0.000 0.272 397 P C -0.597 176.717 177.300 0.023 0.000 1.248 397 P CA -0.670 62.435 63.100 0.008 0.000 0.799 397 P CB 0.449 32.150 31.700 0.001 0.000 0.997 398 I N -0.734 119.850 120.570 0.025 0.000 3.002 398 I HA 0.290 4.460 4.170 0.000 0.000 0.310 398 I C 0.758 176.888 176.117 0.021 0.000 1.087 398 I CA -0.623 60.694 61.300 0.028 0.000 1.017 398 I CB 2.296 40.318 38.000 0.036 0.000 1.226 398 I HN 0.434 nan 8.210 nan 0.000 0.443 399 T N 0.396 114.963 114.554 0.020 0.000 3.163 399 T HA 0.334 4.684 4.350 0.000 0.000 0.252 399 T C 1.154 175.863 174.700 0.014 0.000 1.056 399 T CA 0.355 62.465 62.100 0.016 0.000 0.947 399 T CB 0.194 69.073 68.868 0.018 0.000 1.016 399 T HN 1.206 nan 8.240 nan 0.000 0.554 400 G N 2.353 111.162 108.800 0.015 0.000 2.779 400 G HA2 -0.388 3.572 3.960 0.000 0.000 0.230 400 G HA3 -0.388 3.572 3.960 0.000 0.000 0.230 400 G C 1.371 176.279 174.900 0.013 0.000 1.243 400 G CA 0.447 45.555 45.100 0.013 0.000 0.769 400 G HN 0.470 nan 8.290 nan 0.000 0.516 401 R N 1.018 121.526 120.500 0.014 0.000 2.075 401 R HA -0.013 4.327 4.340 0.000 0.000 0.232 401 R C 2.943 179.253 176.300 0.017 0.000 1.126 401 R CA 2.056 58.165 56.100 0.015 0.000 0.963 401 R CB -1.006 29.303 30.300 0.015 0.000 0.858 401 R HN 0.541 nan 8.270 nan 0.000 0.435 402 G N 1.086 109.897 108.800 0.019 0.000 2.448 402 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 402 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 402 G C 1.376 176.288 174.900 0.020 0.000 1.135 402 G CA -0.076 45.037 45.100 0.021 0.000 0.784 402 G HN 0.196 nan 8.290 nan 0.000 0.543 403 L N 0.964 122.199 121.223 0.019 0.000 2.179 403 L HA 0.089 4.429 4.340 0.000 0.000 0.208 403 L C 2.661 179.541 176.870 0.017 0.000 1.096 403 L CA 1.119 55.970 54.840 0.019 0.000 0.779 403 L CB -0.562 41.508 42.059 0.020 0.000 0.922 403 L HN 0.134 nan 8.230 nan 0.000 0.443 404 V N 0.441 120.364 119.914 0.015 0.000 2.358 404 V HA -0.235 3.886 4.120 0.000 0.000 0.246 404 V C 2.718 178.820 176.094 0.013 0.000 1.047 404 V CA 1.422 63.729 62.300 0.013 0.000 1.035 404 V CB -0.564 31.266 31.823 0.011 0.000 0.658 404 V HN 0.393 nan 8.190 nan 0.000 0.452 405 K N -0.131 120.278 120.400 0.015 0.000 2.103 405 K HA -0.178 4.142 4.320 0.000 0.000 0.207 405 K C 2.290 178.900 176.600 0.016 0.000 1.048 405 K CA 1.113 57.410 56.287 0.016 0.000 0.930 405 K CB -0.120 32.391 32.500 0.018 0.000 0.716 405 K HN 0.331 nan 8.250 nan 0.000 0.444 406 K N 0.789 121.199 120.400 0.016 0.000 2.001 406 K HA -0.067 4.253 4.320 0.000 0.000 0.208 406 K C 2.156 178.764 176.600 0.014 0.000 1.048 406 K CA 0.996 57.292 56.287 0.016 0.000 0.932 406 K CB -0.388 32.122 32.500 0.017 0.000 0.715 406 K HN 0.201 nan 8.250 nan 0.000 0.437 407 I N 1.806 122.384 120.570 0.013 0.000 2.399 407 I HA -0.215 3.956 4.170 0.000 0.000 0.254 407 I C 0.810 176.933 176.117 0.010 0.000 1.146 407 I CA 0.522 61.829 61.300 0.012 0.000 1.412 407 I CB -0.303 37.704 38.000 0.011 0.000 1.076 407 I HN 0.011 nan 8.210 nan 0.000 0.432 408 I N 3.178 123.754 120.570 0.011 0.000 2.668 408 I HA 0.016 4.186 4.170 0.000 0.000 0.309 408 I C 0.639 176.761 176.117 0.009 0.000 1.195 408 I CA 0.396 61.702 61.300 0.009 0.000 1.919 408 I CB -2.174 35.832 38.000 0.010 0.000 1.551 408 I HN 0.319 nan 8.210 nan 0.000 0.908 409 R N 0.000 120.505 120.500 0.008 0.000 2.786 409 R HA 0.000 4.340 4.340 0.000 0.000 0.208 409 R CA 0.000 56.105 56.100 0.008 0.000 0.921 409 R CB 0.000 30.304 30.300 0.007 0.000 0.687 409 R HN 0.000 nan 8.270 nan 0.000 0.535