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 2hk9_1_D DATA FIRST_RESID 1 DATA SEQUENCE MINAQTQLYG VIGFPVKHSL SPVFQNALIR YAGLNAVYLA FEINPEELKK DATA SEQUENCE AFEGFKALKV KGINVTVPFK EEIIPLLDYV EDTAKEIGAV NTVKFENGKA DATA SEQUENCE YGYNTDWIGF LKSLKSLIPE VKEKSILVLG AGGASRAVIY ALVKEGAKVF DATA SEQUENCE LWNRTKEKAI KLAQKFPLEV VNSPEEVIDK VQVIVNTTSV GLKDEDPEIF DATA SEQUENCE NYDLIKKDHV VVDIIYKETK LLKKAKEKGA KLLDGLPMLL WQGIEAFKIW DATA SEQUENCE NGCEVPYSVA ERSVRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 I N 4.688 125.274 120.570 0.026 0.000 3.184 2 I HA -0.189 3.981 4.170 -0.000 0.000 0.333 2 I C -0.491 175.639 176.117 0.021 0.000 1.214 2 I CA 0.875 62.191 61.300 0.027 0.000 1.465 2 I CB -0.831 37.185 38.000 0.028 0.000 1.308 2 I HN 0.568 nan 8.210 nan 0.000 0.525 3 N N 4.422 123.134 118.700 0.021 0.000 3.157 3 N HA 0.540 5.280 4.740 -0.000 0.000 0.291 3 N C 0.217 175.735 175.510 0.013 0.000 1.515 3 N CA -0.361 52.699 53.050 0.015 0.000 0.807 3 N CB 0.890 39.385 38.487 0.014 0.000 1.672 3 N HN 0.354 nan 8.380 nan 0.000 0.592 4 A N -1.194 121.631 122.820 0.009 0.000 2.178 4 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 4 A C 1.607 179.193 177.584 0.003 0.000 1.157 4 A CA 1.414 53.453 52.037 0.004 0.000 0.689 4 A CB -0.808 18.192 19.000 0.001 0.000 0.787 4 A HN 0.707 nan 8.150 nan 0.000 0.465 5 Q N -0.656 119.149 119.800 0.008 0.000 2.352 5 Q HA 0.024 4.364 4.340 -0.000 0.000 0.212 5 Q C -0.335 175.674 176.000 0.016 0.000 0.888 5 Q CA 0.116 55.924 55.803 0.009 0.000 0.934 5 Q CB 0.264 29.009 28.738 0.011 0.000 1.093 5 Q HN 0.467 nan 8.270 nan 0.000 0.523 6 T N 2.717 117.285 114.554 0.024 0.000 2.778 6 T HA -0.013 4.337 4.350 -0.000 0.000 0.282 6 T C -0.098 174.624 174.700 0.037 0.000 0.983 6 T CA 0.464 62.588 62.100 0.039 0.000 1.193 6 T CB 0.457 69.350 68.868 0.042 0.000 0.938 6 T HN 0.284 nan 8.240 nan 0.000 0.523 7 Q N 1.979 121.810 119.800 0.052 0.000 2.407 7 Q HA 0.602 4.942 4.340 -0.000 0.000 0.214 7 Q C -0.349 175.684 176.000 0.055 0.000 1.043 7 Q CA -0.637 55.181 55.803 0.025 0.000 0.983 7 Q CB 1.032 29.784 28.738 0.023 0.000 1.211 7 Q HN 0.510 nan 8.270 nan 0.000 0.564 8 L N 1.187 122.389 121.223 -0.035 0.000 2.410 8 L HA 0.501 4.841 4.340 -0.000 0.000 0.270 8 L C -1.794 174.976 176.870 -0.167 0.000 0.983 8 L CA -0.658 54.184 54.840 0.004 0.000 0.822 8 L CB 1.202 43.278 42.059 0.028 0.000 1.285 8 L HN 0.666 nan 8.230 nan 0.000 0.409 9 Y N 2.111 122.279 120.300 -0.219 0.000 2.602 9 Y HA 0.878 5.428 4.550 -0.000 0.000 0.342 9 Y C 0.542 176.047 175.900 -0.658 0.000 1.029 9 Y CA -0.450 57.361 58.100 -0.482 0.000 1.080 9 Y CB 2.478 40.599 38.460 -0.565 0.000 1.284 9 Y HN 0.596 nan 8.280 nan 0.000 0.485 10 G N -0.311 108.053 108.800 -0.727 0.000 2.506 10 G HA2 0.449 4.409 3.960 -0.000 0.000 0.292 10 G HA3 0.449 4.409 3.960 -0.000 0.000 0.292 10 G C -2.363 172.308 174.900 -0.382 0.000 1.425 10 G CA -0.640 43.952 45.100 -0.847 0.000 0.788 10 G HN 0.638 nan 8.290 nan 0.000 0.490 11 V N 0.617 120.550 119.914 0.030 0.000 2.581 11 V HA 0.851 4.971 4.120 -0.000 0.000 0.303 11 V C -0.142 176.184 176.094 0.387 0.000 1.041 11 V CA -0.904 61.587 62.300 0.319 0.000 0.907 11 V CB 1.231 33.322 31.823 0.448 0.000 0.994 11 V HN 1.012 nan 8.190 nan 0.000 0.442 12 I N 3.937 124.752 120.570 0.408 0.000 2.569 12 I HA 1.082 5.252 4.170 -0.000 0.000 0.296 12 I C -0.071 176.391 176.117 0.575 0.000 1.028 12 I CA -0.318 61.285 61.300 0.506 0.000 1.082 12 I CB 1.944 40.215 38.000 0.452 0.000 1.264 12 I HN 0.907 nan 8.210 nan 0.000 0.429 13 G N 3.843 113.031 108.800 0.645 0.000 2.349 13 G HA2 0.537 4.497 3.960 -0.000 0.000 0.294 13 G HA3 0.537 4.497 3.960 -0.000 0.000 0.294 13 G C -2.336 172.874 174.900 0.517 0.000 1.380 13 G CA -0.589 44.842 45.100 0.552 0.000 0.811 13 G HN 0.681 nan 8.290 nan 0.000 0.519 14 F N 2.142 122.103 119.950 0.018 0.000 3.287 14 F HA 0.540 5.067 4.527 -0.000 0.000 0.379 14 F C -2.430 173.342 175.800 -0.045 0.000 1.268 14 F CA -1.425 56.584 58.000 0.014 0.000 1.220 14 F CB 2.166 41.171 39.000 0.008 0.000 1.687 14 F HN 0.414 nan 8.300 nan 0.000 0.648 15 P HA 0.508 nan 4.420 nan 0.000 0.280 15 P C -0.169 177.140 177.300 0.015 0.000 1.272 15 P CA -0.196 62.790 63.100 -0.190 0.000 0.819 15 P CB 2.623 34.179 31.700 -0.240 0.000 1.122 16 V N -3.817 116.121 119.914 0.041 0.000 3.283 16 V HA 0.246 4.366 4.120 -0.000 0.000 0.265 16 V C 1.649 177.767 176.094 0.040 0.000 1.672 16 V CA 0.085 62.449 62.300 0.106 0.000 1.020 16 V CB -0.531 31.406 31.823 0.191 0.000 0.854 16 V HN 0.156 nan 8.190 nan 0.000 0.408 17 K N 0.990 121.340 120.400 -0.083 0.000 2.442 17 K HA -0.048 4.272 4.320 -0.000 0.000 0.200 17 K C 1.385 177.813 176.600 -0.286 0.000 1.045 17 K CA 1.555 57.715 56.287 -0.211 0.000 0.937 17 K CB -0.499 31.799 32.500 -0.338 0.000 0.757 17 K HN 0.744 nan 8.250 nan 0.000 0.474 18 H N -1.766 117.339 119.070 0.059 0.000 2.512 18 H HA 0.197 4.753 4.556 -0.000 0.000 0.276 18 H C -0.221 175.186 175.328 0.132 0.000 1.126 18 H CA -0.229 55.857 56.048 0.063 0.000 1.060 18 H CB 0.235 30.006 29.762 0.014 0.000 1.646 18 H HN -0.038 nan 8.280 nan 0.000 0.571 19 S N 0.793 116.640 115.700 0.245 0.000 2.565 19 S HA 0.167 4.637 4.470 -0.000 0.000 0.276 19 S C 1.216 175.981 174.600 0.276 0.000 1.326 19 S CA -0.548 57.853 58.200 0.335 0.000 1.045 19 S CB 0.582 63.948 63.200 0.277 0.000 0.918 19 S HN 0.387 nan 8.310 nan 0.000 0.505 20 L N 4.156 125.565 121.223 0.309 0.000 2.592 20 L HA 0.099 4.439 4.340 -0.000 0.000 0.227 20 L C 2.289 179.209 176.870 0.084 0.000 1.127 20 L CA -0.016 54.919 54.840 0.159 0.000 0.884 20 L CB -0.302 41.807 42.059 0.084 0.000 1.065 20 L HN 0.641 nan 8.230 nan 0.000 0.457 21 S N 1.176 116.870 115.700 -0.009 0.000 2.351 21 S HA -0.093 4.376 4.470 -0.000 0.000 0.220 21 S C -0.433 173.686 174.600 -0.802 0.000 1.035 21 S CA 1.656 59.583 58.200 -0.455 0.000 1.031 21 S CB -0.936 62.116 63.200 -0.247 0.000 0.928 21 S HN 0.342 nan 8.310 nan 0.000 0.433 22 P HA -0.074 nan 4.420 nan 0.000 0.216 22 P C 1.510 178.654 177.300 -0.260 0.000 1.150 22 P CA 1.093 64.014 63.100 -0.297 0.000 0.843 22 P CB -0.293 31.423 31.700 0.026 0.000 0.787 23 V N 0.435 120.259 119.914 -0.150 0.000 2.255 23 V HA -0.239 3.880 4.120 -0.000 0.000 0.247 23 V C 2.594 178.644 176.094 -0.072 0.000 1.051 23 V CA 2.538 64.801 62.300 -0.062 0.000 1.018 23 V CB -1.674 30.161 31.823 0.019 0.000 0.641 23 V HN 0.110 nan 8.190 nan 0.000 0.445 24 F N -0.328 119.498 119.950 -0.208 0.000 2.473 24 F HA 0.135 4.661 4.527 -0.000 0.000 0.294 24 F C 2.220 177.867 175.800 -0.254 0.000 1.103 24 F CA 0.656 58.510 58.000 -0.243 0.000 1.442 24 F CB -0.635 38.188 39.000 -0.295 0.000 1.097 24 F HN -0.022 nan 8.300 nan 0.000 0.547 25 Q N 1.262 120.490 119.800 -0.954 0.000 2.167 25 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 25 Q C 1.470 177.320 176.000 -0.250 0.000 0.970 25 Q CA 0.988 56.364 55.803 -0.712 0.000 0.855 25 Q CB -0.550 27.453 28.738 -1.224 0.000 0.911 25 Q HN 0.537 nan 8.270 nan 0.000 0.438 26 N N 0.301 118.883 118.700 -0.197 0.000 2.396 26 N HA -0.039 4.701 4.740 -0.000 0.000 0.180 26 N C 1.480 176.971 175.510 -0.031 0.000 1.028 26 N CA 0.905 53.931 53.050 -0.040 0.000 0.893 26 N CB 0.136 38.614 38.487 -0.014 0.000 0.967 26 N HN 0.174 nan 8.380 nan 0.000 0.440 27 A N 0.904 123.682 122.820 -0.071 0.000 1.970 27 A HA 0.061 4.381 4.320 -0.000 0.000 0.216 27 A C 2.267 179.806 177.584 -0.076 0.000 1.170 27 A CA 0.498 52.504 52.037 -0.051 0.000 0.645 27 A CB -0.368 18.597 19.000 -0.058 0.000 0.816 27 A HN 0.149 nan 8.150 nan 0.000 0.447 28 L N -0.728 120.390 121.223 -0.175 0.000 2.156 28 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 28 L C 2.345 179.085 176.870 -0.217 0.000 1.095 28 L CA 0.869 55.460 54.840 -0.414 0.000 0.770 28 L CB -0.476 41.080 42.059 -0.839 0.000 0.914 28 L HN 0.346 nan 8.230 nan 0.000 0.439 29 I N -0.375 120.232 120.570 0.062 0.000 2.252 29 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 29 I C 2.699 178.903 176.117 0.145 0.000 1.102 29 I CA 1.205 62.642 61.300 0.229 0.000 1.385 29 I CB -0.173 37.930 38.000 0.171 0.000 1.064 29 I HN 0.161 nan 8.210 nan 0.000 0.414 30 R N -0.629 119.923 120.500 0.088 0.000 2.189 30 R HA -0.174 4.166 4.340 -0.000 0.000 0.218 30 R C 2.231 178.574 176.300 0.070 0.000 1.074 30 R CA 1.106 57.247 56.100 0.067 0.000 0.991 30 R CB -0.229 30.098 30.300 0.046 0.000 0.883 30 R HN 0.396 nan 8.270 nan 0.000 0.457 31 Y N 0.357 120.634 120.300 -0.038 0.000 2.220 31 Y HA -0.021 4.529 4.550 -0.000 0.000 0.291 31 Y C 1.884 177.779 175.900 -0.008 0.000 1.129 31 Y CA 1.274 59.345 58.100 -0.049 0.000 1.161 31 Y CB -0.000 38.392 38.460 -0.113 0.000 0.997 31 Y HN -0.041 nan 8.280 nan 0.000 0.522 32 A N -0.114 122.760 122.820 0.090 0.000 2.259 32 A HA 0.312 4.632 4.320 -0.000 0.000 0.208 32 A C 1.825 179.435 177.584 0.043 0.000 1.201 32 A CA 0.636 52.724 52.037 0.084 0.000 0.824 32 A CB -1.526 17.701 19.000 0.378 0.000 0.838 32 A HN 0.918 nan 8.150 nan 0.000 0.485 33 G N -0.577 108.230 108.800 0.011 0.000 2.233 33 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.270 33 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.270 33 G C 0.194 175.126 174.900 0.054 0.000 1.011 33 G CA 0.646 45.755 45.100 0.015 0.000 0.762 33 G HN 0.492 nan 8.290 nan 0.000 0.511 34 L N -0.438 120.845 121.223 0.100 0.000 2.464 34 L HA 0.277 4.617 4.340 -0.000 0.000 0.264 34 L C 0.920 177.842 176.870 0.086 0.000 1.199 34 L CA -0.547 54.353 54.840 0.101 0.000 0.818 34 L CB 0.560 42.698 42.059 0.131 0.000 1.102 34 L HN 0.162 nan 8.230 nan 0.000 0.473 35 N N 1.668 120.416 118.700 0.080 0.000 3.105 35 N HA 0.509 5.249 4.740 -0.000 0.000 0.256 35 N C -1.028 174.538 175.510 0.092 0.000 1.174 35 N CA -0.105 52.988 53.050 0.072 0.000 1.030 35 N CB 0.362 38.880 38.487 0.053 0.000 1.305 35 N HN 0.696 nan 8.380 nan 0.000 0.509 36 A N 0.391 123.276 122.820 0.109 0.000 2.602 36 A HA 0.744 5.064 4.320 -0.000 0.000 0.290 36 A C -1.168 176.495 177.584 0.132 0.000 1.114 36 A CA -0.528 51.597 52.037 0.145 0.000 0.683 36 A CB 1.022 20.166 19.000 0.239 0.000 1.281 36 A HN 0.429 nan 8.150 nan 0.000 0.416 37 V N -2.345 117.662 119.914 0.154 0.000 2.962 37 V HA 0.837 4.957 4.120 -0.000 0.000 0.313 37 V C -1.237 174.971 176.094 0.192 0.000 1.099 37 V CA -0.799 61.585 62.300 0.141 0.000 0.971 37 V CB 1.648 33.530 31.823 0.098 0.000 1.028 37 V HN 1.289 nan 8.190 nan 0.000 0.430 38 Y N 3.364 123.686 120.300 0.037 0.000 2.326 38 Y HA 0.816 5.366 4.550 -0.000 0.000 0.331 38 Y C -0.924 174.957 175.900 -0.031 0.000 0.962 38 Y CA -1.021 57.096 58.100 0.028 0.000 1.167 38 Y CB 1.400 39.850 38.460 -0.017 0.000 1.148 38 Y HN 0.802 nan 8.280 nan 0.000 0.463 39 L N 4.543 125.745 121.223 -0.036 0.000 2.279 39 L HA 0.931 5.271 4.340 -0.000 0.000 0.262 39 L C -0.457 176.207 176.870 -0.344 0.000 1.019 39 L CA -1.544 53.184 54.840 -0.187 0.000 0.823 39 L CB 1.858 43.673 42.059 -0.407 0.000 1.358 39 L HN 0.668 nan 8.230 nan 0.000 0.432 40 A N 0.746 123.352 122.820 -0.357 0.000 2.324 40 A HA 0.819 5.139 4.320 -0.000 0.000 0.330 40 A C -1.364 175.948 177.584 -0.454 0.000 1.165 40 A CA -0.244 51.670 52.037 -0.205 0.000 0.813 40 A CB 0.622 19.628 19.000 0.011 0.000 1.197 40 A HN 0.445 nan 8.150 nan 0.000 0.484 41 F N 0.545 120.614 119.950 0.199 0.000 2.496 41 F HA 0.367 4.894 4.527 -0.000 0.000 0.341 41 F C 0.288 176.237 175.800 0.248 0.000 1.134 41 F CA -0.331 57.795 58.000 0.209 0.000 0.968 41 F CB 2.074 41.239 39.000 0.275 0.000 1.205 41 F HN 0.695 nan 8.300 nan 0.000 0.436 42 E N 4.509 124.925 120.200 0.362 0.000 2.105 42 E HA 0.450 4.800 4.350 -0.000 0.000 0.285 42 E C -0.843 175.994 176.600 0.395 0.000 1.055 42 E CA -0.154 56.477 56.400 0.385 0.000 0.843 42 E CB 0.601 30.478 29.700 0.295 0.000 1.067 42 E HN 0.520 nan 8.360 nan 0.000 0.398 43 I N 4.289 125.128 120.570 0.449 0.000 2.354 43 I HA 0.206 4.376 4.170 -0.000 0.000 0.292 43 I C 0.057 176.258 176.117 0.141 0.000 0.989 43 I CA -1.066 60.397 61.300 0.271 0.000 1.188 43 I CB 1.326 39.439 38.000 0.188 0.000 1.342 43 I HN 0.434 nan 8.210 nan 0.000 0.457 44 N N 8.011 126.667 118.700 -0.073 0.000 2.447 44 N HA 0.024 4.764 4.740 -0.000 0.000 0.263 44 N C -1.676 173.705 175.510 -0.214 0.000 1.226 44 N CA -0.989 51.838 53.050 -0.373 0.000 0.906 44 N CB 0.692 39.054 38.487 -0.208 0.000 1.060 44 N HN 0.340 nan 8.380 nan 0.000 0.468 45 P HA -0.166 nan 4.420 nan 0.000 0.219 45 P C 0.275 177.616 177.300 0.068 0.000 1.151 45 P CA 1.443 64.577 63.100 0.057 0.000 0.850 45 P CB 0.318 31.979 31.700 -0.065 0.000 0.784 46 E N -0.941 119.239 120.200 -0.033 0.000 2.411 46 E HA 0.086 4.436 4.350 -0.000 0.000 0.204 46 E C 0.366 176.941 176.600 -0.043 0.000 1.059 46 E CA 0.219 56.605 56.400 -0.024 0.000 1.112 46 E CB -0.152 29.531 29.700 -0.029 0.000 1.168 46 E HN 0.451 nan 8.360 nan 0.000 0.445 47 E N -0.047 120.118 120.200 -0.058 0.000 2.846 47 E HA 0.179 4.528 4.350 -0.000 0.000 0.211 47 E C 1.412 177.947 176.600 -0.109 0.000 0.975 47 E CA -0.089 56.265 56.400 -0.076 0.000 1.211 47 E CB 0.662 30.317 29.700 -0.075 0.000 1.052 47 E HN 0.098 nan 8.360 nan 0.000 0.487 48 L N 1.285 122.420 121.223 -0.147 0.000 2.013 48 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 48 L C 2.478 179.300 176.870 -0.080 0.000 1.073 48 L CA 1.744 56.444 54.840 -0.233 0.000 0.753 48 L CB -0.114 41.764 42.059 -0.302 0.000 0.890 48 L HN 0.117 nan 8.230 nan 0.000 0.432 49 K N 0.113 120.480 120.400 -0.055 0.000 2.026 49 K HA -0.272 4.048 4.320 -0.000 0.000 0.208 49 K C 2.223 178.836 176.600 0.021 0.000 1.048 49 K CA 1.759 58.050 56.287 0.006 0.000 0.929 49 K CB -0.045 32.442 32.500 -0.021 0.000 0.713 49 K HN 0.111 nan 8.250 nan 0.000 0.439 50 K N -0.194 120.181 120.400 -0.041 0.000 2.148 50 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 50 K C 1.799 178.313 176.600 -0.143 0.000 1.050 50 K CA 1.107 57.347 56.287 -0.078 0.000 0.942 50 K CB -0.045 32.403 32.500 -0.086 0.000 0.724 50 K HN 0.226 nan 8.250 nan 0.000 0.446 51 A N 0.387 123.112 122.820 -0.158 0.000 1.898 51 A HA -0.080 4.240 4.320 -0.000 0.000 0.214 51 A C 1.912 179.304 177.584 -0.321 0.000 1.183 51 A CA 0.793 52.629 52.037 -0.335 0.000 0.622 51 A CB -0.677 18.166 19.000 -0.262 0.000 0.824 51 A HN 0.441 nan 8.150 nan 0.000 0.444 52 F N 1.384 121.270 119.950 -0.106 0.000 2.102 52 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 52 F C 2.134 177.941 175.800 0.012 0.000 1.105 52 F CA 2.121 60.194 58.000 0.121 0.000 1.239 52 F CB 0.009 39.065 39.000 0.094 0.000 0.991 52 F HN 0.242 nan 8.300 nan 0.000 0.474 53 E N -0.082 120.120 120.200 0.004 0.000 2.347 53 E HA -0.038 4.312 4.350 -0.000 0.000 0.196 53 E C 2.436 178.889 176.600 -0.245 0.000 1.008 53 E CA 0.858 57.188 56.400 -0.116 0.000 0.852 53 E CB -0.993 28.696 29.700 -0.019 0.000 0.783 53 E HN 0.548 nan 8.360 nan 0.000 0.505 54 G N 0.350 108.954 108.800 -0.326 0.000 2.403 54 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 54 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 54 G C 1.226 175.819 174.900 -0.511 0.000 1.154 54 G CA 0.007 44.851 45.100 -0.427 0.000 0.784 54 G HN 0.128 nan 8.290 nan 0.000 0.538 55 F N 1.235 120.885 119.950 -0.501 0.000 2.234 55 F HA 0.123 4.650 4.527 -0.000 0.000 0.299 55 F C 2.622 177.913 175.800 -0.848 0.000 1.087 55 F CA 1.032 58.612 58.000 -0.698 0.000 1.340 55 F CB -0.086 38.424 39.000 -0.818 0.000 1.031 55 F HN 0.066 nan 8.300 nan 0.000 0.500 56 K N 0.021 120.052 120.400 -0.614 0.000 2.001 56 K HA -0.071 4.249 4.320 -0.000 0.000 0.208 56 K C 2.393 178.789 176.600 -0.340 0.000 1.048 56 K CA 1.202 57.166 56.287 -0.539 0.000 0.932 56 K CB -0.575 31.698 32.500 -0.377 0.000 0.715 56 K HN 0.170 nan 8.250 nan 0.000 0.437 57 A N 1.143 123.796 122.820 -0.279 0.000 1.883 57 A HA -0.160 4.159 4.320 -0.000 0.000 0.217 57 A C 1.885 179.348 177.584 -0.200 0.000 1.186 57 A CA 1.533 53.447 52.037 -0.206 0.000 0.624 57 A CB -0.529 18.359 19.000 -0.186 0.000 0.822 57 A HN 0.136 nan 8.150 nan 0.000 0.444 58 L N -0.965 120.116 121.223 -0.236 0.000 2.610 58 L HA 0.072 4.411 4.340 -0.000 0.000 0.232 58 L C 0.667 177.420 176.870 -0.195 0.000 1.149 58 L CA 1.026 55.748 54.840 -0.196 0.000 0.872 58 L CB -0.723 41.215 42.059 -0.202 0.000 0.992 58 L HN 0.427 nan 8.230 nan 0.000 0.447 59 K N -1.411 118.842 120.400 -0.245 0.000 3.117 59 K HA -0.160 4.160 4.320 -0.000 0.000 0.269 59 K C 0.045 176.480 176.600 -0.275 0.000 1.098 59 K CA -0.022 56.120 56.287 -0.242 0.000 0.785 59 K CB -2.121 30.285 32.500 -0.157 0.000 1.242 59 K HN 0.070 nan 8.250 nan 0.000 0.491 60 V N 1.521 121.221 119.914 -0.357 0.000 2.788 60 V HA -0.117 4.003 4.120 -0.000 0.000 0.307 60 V C 1.683 177.553 176.094 -0.373 0.000 1.069 60 V CA 0.452 62.537 62.300 -0.359 0.000 1.173 60 V CB 1.020 32.633 31.823 -0.349 0.000 0.925 60 V HN 0.240 nan 8.190 nan 0.000 0.492 61 K N 2.802 122.873 120.400 -0.549 0.000 2.116 61 K HA 0.219 4.539 4.320 -0.000 0.000 0.203 61 K C 0.725 177.007 176.600 -0.529 0.000 1.052 61 K CA 1.092 57.005 56.287 -0.625 0.000 0.952 61 K CB 0.011 31.815 32.500 -1.161 0.000 0.729 61 K HN 0.882 nan 8.250 nan 0.000 0.446 62 G N 0.792 109.126 108.800 -0.777 0.000 2.547 62 G HA2 0.535 4.495 3.960 -0.000 0.000 0.291 62 G HA3 0.535 4.495 3.960 -0.000 0.000 0.291 62 G C -1.458 173.098 174.900 -0.574 0.000 1.471 62 G CA -0.778 43.920 45.100 -0.669 0.000 0.798 62 G HN 0.113 nan 8.290 nan 0.000 0.504 63 I N -2.299 118.171 120.570 -0.165 0.000 3.102 63 I HA 0.673 4.843 4.170 -0.000 0.000 0.310 63 I C -1.218 175.134 176.117 0.393 0.000 1.246 63 I CA -1.357 59.930 61.300 -0.021 0.000 0.979 63 I CB 2.436 40.313 38.000 -0.205 0.000 1.267 63 I HN 0.424 nan 8.210 nan 0.000 0.451 64 N N 1.404 120.352 118.700 0.414 0.000 2.466 64 N HA 0.712 5.452 4.740 -0.000 0.000 0.294 64 N C -1.419 174.297 175.510 0.343 0.000 1.129 64 N CA -0.730 52.590 53.050 0.450 0.000 0.931 64 N CB 2.477 41.276 38.487 0.519 0.000 1.193 64 N HN 0.401 nan 8.380 nan 0.000 0.500 65 V N 0.967 121.073 119.914 0.321 0.000 2.407 65 V HA 0.410 4.530 4.120 -0.000 0.000 0.291 65 V C 0.190 176.472 176.094 0.313 0.000 1.018 65 V CA -0.541 61.959 62.300 0.332 0.000 0.842 65 V CB 1.269 33.273 31.823 0.302 0.000 0.996 65 V HN 0.699 nan 8.190 nan 0.000 0.426 66 T N 2.814 117.565 114.554 0.328 0.000 2.819 66 T HA 0.507 4.857 4.350 -0.000 0.000 0.271 66 T C -0.122 174.674 174.700 0.160 0.000 0.986 66 T CA -0.358 61.890 62.100 0.246 0.000 0.989 66 T CB 1.874 70.891 68.868 0.249 0.000 1.396 66 T HN 0.551 nan 8.240 nan 0.000 0.597 67 V N 4.107 124.071 119.914 0.083 0.000 2.644 67 V HA 0.306 4.426 4.120 -0.000 0.000 0.305 67 V C -1.949 174.005 176.094 -0.233 0.000 1.053 67 V CA -0.678 61.602 62.300 -0.033 0.000 1.186 67 V CB 0.990 32.810 31.823 -0.005 0.000 0.895 67 V HN 0.741 nan 8.190 nan 0.000 0.490 68 P HA 0.309 nan 4.420 nan 0.000 0.235 68 P C -0.457 176.675 177.300 -0.279 0.000 1.870 68 P CA -0.103 62.814 63.100 -0.306 0.000 1.086 68 P CB 0.112 31.682 31.700 -0.216 0.000 1.797 69 F N -0.251 119.776 119.950 0.128 0.000 2.682 69 F HA 0.365 4.892 4.527 -0.000 0.000 0.308 69 F C 1.896 177.751 175.800 0.091 0.000 1.093 69 F CA -0.282 57.782 58.000 0.107 0.000 1.244 69 F CB -0.001 39.080 39.000 0.135 0.000 1.052 69 F HN -0.115 nan 8.300 nan 0.000 0.573 70 K N 0.645 121.182 120.400 0.230 0.000 2.280 70 K HA -0.148 4.172 4.320 -0.000 0.000 0.202 70 K C 1.274 177.951 176.600 0.128 0.000 1.047 70 K CA 1.611 58.004 56.287 0.176 0.000 0.942 70 K CB -0.010 32.578 32.500 0.146 0.000 0.739 70 K HN 0.412 nan 8.250 nan 0.000 0.457 71 E N 0.024 120.293 120.200 0.114 0.000 2.256 71 E HA -0.063 4.287 4.350 -0.000 0.000 0.198 71 E C 1.653 178.290 176.600 0.062 0.000 0.908 71 E CA 0.025 56.468 56.400 0.071 0.000 0.915 71 E CB 0.205 29.938 29.700 0.054 0.000 0.890 71 E HN 0.234 nan 8.360 nan 0.000 0.484 72 E N 1.017 121.280 120.200 0.105 0.000 2.333 72 E HA -0.188 4.162 4.350 -0.000 0.000 0.198 72 E C 1.817 178.428 176.600 0.019 0.000 1.007 72 E CA 0.472 56.923 56.400 0.085 0.000 0.845 72 E CB 0.120 29.924 29.700 0.173 0.000 0.766 72 E HN 0.129 nan 8.360 nan 0.000 0.507 73 I N 0.507 121.093 120.570 0.028 0.000 2.584 73 I HA -0.130 4.040 4.170 -0.000 0.000 0.255 73 I C 1.789 177.819 176.117 -0.145 0.000 1.145 73 I CA 0.645 61.894 61.300 -0.086 0.000 1.462 73 I CB 0.011 38.011 38.000 0.001 0.000 1.102 73 I HN 0.151 nan 8.210 nan 0.000 0.433 74 I N 1.554 122.082 120.570 -0.070 0.000 2.145 74 I HA -0.270 3.899 4.170 -0.000 0.000 0.244 74 I C -0.350 175.696 176.117 -0.118 0.000 1.075 74 I CA 1.667 62.919 61.300 -0.080 0.000 1.332 74 I CB -1.892 36.081 38.000 -0.045 0.000 1.033 74 I HN 0.227 nan 8.210 nan 0.000 0.410 75 P HA -0.111 nan 4.420 nan 0.000 0.220 75 P C 1.664 178.864 177.300 -0.168 0.000 1.148 75 P CA 1.198 64.226 63.100 -0.121 0.000 0.803 75 P CB 0.022 31.665 31.700 -0.094 0.000 0.782 76 L N -2.196 118.862 121.223 -0.274 0.000 2.492 76 L HA 0.039 4.379 4.340 -0.000 0.000 0.223 76 L C 1.141 177.795 176.870 -0.360 0.000 1.132 76 L CA 0.093 54.679 54.840 -0.423 0.000 0.850 76 L CB -0.535 41.000 42.059 -0.873 0.000 0.966 76 L HN 0.011 nan 8.230 nan 0.000 0.454 77 L N -0.327 120.757 121.223 -0.230 0.000 2.468 77 L HA 0.103 4.443 4.340 -0.000 0.000 0.254 77 L C 1.044 177.876 176.870 -0.063 0.000 1.171 77 L CA -0.207 54.594 54.840 -0.066 0.000 0.809 77 L CB 0.635 42.650 42.059 -0.073 0.000 1.155 77 L HN 0.025 nan 8.230 nan 0.000 0.473 78 D N -0.785 119.583 120.400 -0.054 0.000 2.369 78 D HA 0.044 4.684 4.640 -0.000 0.000 0.231 78 D C -0.485 175.600 176.300 -0.357 0.000 0.967 78 D CA 1.330 55.240 54.000 -0.150 0.000 0.905 78 D CB 0.500 41.282 40.800 -0.030 0.000 1.044 78 D HN 0.231 nan 8.370 nan 0.000 0.487 79 Y N -0.360 119.733 120.300 -0.345 0.000 2.545 79 Y HA 0.461 5.011 4.550 -0.000 0.000 0.348 79 Y C -0.386 175.403 175.900 -0.185 0.000 1.002 79 Y CA -1.026 56.934 58.100 -0.233 0.000 1.039 79 Y CB 2.414 40.752 38.460 -0.204 0.000 1.271 79 Y HN -0.402 nan 8.280 nan 0.000 0.467 80 V N 1.628 121.548 119.914 0.010 0.000 2.509 80 V HA 0.170 4.290 4.120 -0.000 0.000 0.289 80 V C -0.391 175.674 176.094 -0.050 0.000 1.026 80 V CA -1.344 60.910 62.300 -0.075 0.000 0.872 80 V CB 1.451 33.232 31.823 -0.069 0.000 1.017 80 V HN 0.812 nan 8.190 nan 0.000 0.436 81 E N 4.132 124.263 120.200 -0.115 0.000 3.131 81 E HA -0.191 4.159 4.350 -0.000 0.000 0.258 81 E C 0.577 177.200 176.600 0.038 0.000 0.901 81 E CA 0.288 56.706 56.400 0.030 0.000 0.964 81 E CB 0.526 30.332 29.700 0.177 0.000 0.903 81 E HN 0.685 nan 8.360 nan 0.000 0.537 82 D N 3.756 124.187 120.400 0.052 0.000 2.170 82 D HA -0.211 4.429 4.640 -0.000 0.000 0.193 82 D C 1.424 177.717 176.300 -0.012 0.000 1.004 82 D CA 2.294 56.308 54.000 0.024 0.000 0.860 82 D CB -0.178 40.647 40.800 0.041 0.000 0.931 82 D HN 0.590 nan 8.370 nan 0.000 0.448 83 T N 0.989 115.538 114.554 -0.007 0.000 2.674 83 T HA -0.129 4.220 4.350 -0.000 0.000 0.265 83 T C 2.130 176.699 174.700 -0.218 0.000 1.039 83 T CA 1.740 63.759 62.100 -0.134 0.000 1.150 83 T CB -0.427 68.387 68.868 -0.090 0.000 0.864 83 T HN 0.242 nan 8.240 nan 0.000 0.427 84 A N 1.430 124.207 122.820 -0.072 0.000 1.978 84 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 84 A C 2.249 179.791 177.584 -0.069 0.000 1.170 84 A CA 1.928 53.936 52.037 -0.048 0.000 0.636 84 A CB -0.588 18.434 19.000 0.038 0.000 0.810 84 A HN 0.489 nan 8.150 nan 0.000 0.448 85 K N -0.484 119.879 120.400 -0.063 0.000 2.097 85 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 85 K C 2.075 178.631 176.600 -0.073 0.000 1.050 85 K CA 1.475 57.727 56.287 -0.058 0.000 0.938 85 K CB -0.119 32.355 32.500 -0.044 0.000 0.718 85 K HN 0.654 nan 8.250 nan 0.000 0.442 86 E N 0.552 120.696 120.200 -0.093 0.000 2.072 86 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 86 E C 1.919 178.470 176.600 -0.081 0.000 0.985 86 E CA 0.990 57.343 56.400 -0.079 0.000 0.801 86 E CB 0.025 29.705 29.700 -0.032 0.000 0.750 86 E HN 0.317 nan 8.360 nan 0.000 0.452 87 I N -0.011 120.475 120.570 -0.140 0.000 2.315 87 I HA -0.120 4.050 4.170 -0.000 0.000 0.248 87 I C 1.613 177.750 176.117 0.033 0.000 1.117 87 I CA 1.049 62.341 61.300 -0.012 0.000 1.404 87 I CB -0.299 37.615 38.000 -0.142 0.000 1.071 87 I HN 0.432 nan 8.210 nan 0.000 0.419 88 G N 1.364 110.150 108.800 -0.023 0.000 2.149 88 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.235 88 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.235 88 G C 0.043 174.956 174.900 0.021 0.000 1.018 88 G CA 0.071 45.163 45.100 -0.014 0.000 0.728 88 G HN 0.805 nan 8.290 nan 0.000 0.508 89 A N -1.412 121.428 122.820 0.034 0.000 2.540 89 A HA 0.823 5.142 4.320 -0.000 0.000 0.297 89 A C -0.725 176.908 177.584 0.082 0.000 1.056 89 A CA -0.047 52.030 52.037 0.066 0.000 0.700 89 A CB 1.994 21.047 19.000 0.089 0.000 1.280 89 A HN 1.377 nan 8.150 nan 0.000 0.398 90 V N 2.894 122.867 119.914 0.099 0.000 2.628 90 V HA 0.519 4.639 4.120 -0.000 0.000 0.306 90 V C 0.367 176.560 176.094 0.166 0.000 1.045 90 V CA -0.141 62.233 62.300 0.123 0.000 0.905 90 V CB 2.016 33.893 31.823 0.090 0.000 0.997 90 V HN 1.070 nan 8.190 nan 0.000 0.436 91 N N 0.807 119.623 118.700 0.194 0.000 2.118 91 N HA 0.082 4.821 4.740 -0.000 0.000 0.226 91 N C -0.165 175.493 175.510 0.247 0.000 1.305 91 N CA -0.146 53.035 53.050 0.218 0.000 0.890 91 N CB 1.561 40.172 38.487 0.206 0.000 1.118 91 N HN 0.539 nan 8.380 nan 0.000 0.511 92 T N 0.949 115.654 114.554 0.251 0.000 2.937 92 T HA 0.466 4.816 4.350 -0.000 0.000 0.297 92 T C -1.186 173.723 174.700 0.349 0.000 0.991 92 T CA -0.402 61.879 62.100 0.301 0.000 0.990 92 T CB 2.519 71.475 68.868 0.147 0.000 0.991 92 T HN -0.113 nan 8.240 nan 0.000 0.440 93 V N 3.564 123.689 119.914 0.351 0.000 2.540 93 V HA 0.561 4.681 4.120 -0.000 0.000 0.302 93 V C -0.107 176.072 176.094 0.141 0.000 1.035 93 V CA -0.899 61.485 62.300 0.139 0.000 0.873 93 V CB 1.965 33.713 31.823 -0.125 0.000 0.992 93 V HN 0.737 nan 8.190 nan 0.000 0.428 94 K N 3.896 124.407 120.400 0.186 0.000 2.206 94 K HA 0.588 4.908 4.320 -0.000 0.000 0.264 94 K C -1.603 174.980 176.600 -0.030 0.000 0.967 94 K CA -0.497 55.925 56.287 0.225 0.000 0.844 94 K CB 0.981 33.767 32.500 0.477 0.000 1.099 94 K HN 0.434 nan 8.250 nan 0.000 0.441 95 F N 3.059 123.081 119.950 0.121 0.000 2.334 95 F HA 0.320 4.847 4.527 -0.000 0.000 0.367 95 F C 0.070 175.907 175.800 0.061 0.000 1.115 95 F CA -0.436 57.596 58.000 0.054 0.000 1.116 95 F CB 1.303 40.234 39.000 -0.116 0.000 1.230 95 F HN 0.533 nan 8.300 nan 0.000 0.484 96 E N 2.242 122.632 120.200 0.317 0.000 2.275 96 E HA 0.255 4.605 4.350 -0.000 0.000 0.270 96 E C -0.390 176.336 176.600 0.210 0.000 0.882 96 E CA -0.704 55.812 56.400 0.194 0.000 0.758 96 E CB 1.109 30.856 29.700 0.079 0.000 1.195 96 E HN 0.503 nan 8.360 nan 0.000 0.419 97 N N 3.123 121.894 118.700 0.117 0.000 2.725 97 N HA -0.238 4.502 4.740 -0.000 0.000 0.251 97 N C 0.477 176.053 175.510 0.110 0.000 1.031 97 N CA 1.920 55.028 53.050 0.097 0.000 0.720 97 N CB -1.257 37.288 38.487 0.097 0.000 0.930 97 N HN 0.946 nan 8.380 nan 0.000 0.543 98 G N -1.356 107.501 108.800 0.095 0.000 2.196 98 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.268 98 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.268 98 G C 0.090 175.061 174.900 0.120 0.000 0.975 98 G CA 1.145 46.289 45.100 0.074 0.000 0.648 98 G HN 0.680 nan 8.290 nan 0.000 0.538 99 K N -0.107 120.406 120.400 0.188 0.000 2.281 99 K HA 0.753 5.072 4.320 -0.000 0.000 0.242 99 K C -0.156 176.563 176.600 0.199 0.000 0.971 99 K CA -0.219 56.163 56.287 0.159 0.000 0.834 99 K CB 2.116 34.670 32.500 0.090 0.000 1.181 99 K HN 0.449 nan 8.250 nan 0.000 0.435 100 A N 2.387 125.267 122.820 0.100 0.000 2.258 100 A HA 0.491 4.811 4.320 -0.000 0.000 0.316 100 A C -1.438 176.069 177.584 -0.129 0.000 1.279 100 A CA -0.486 51.599 52.037 0.081 0.000 0.876 100 A CB 0.018 19.235 19.000 0.362 0.000 1.170 100 A HN 0.574 nan 8.150 nan 0.000 0.520 101 Y N 1.071 121.368 120.300 -0.005 0.000 2.342 101 Y HA 0.576 5.126 4.550 -0.000 0.000 0.334 101 Y C 0.979 176.751 175.900 -0.214 0.000 1.067 101 Y CA -0.331 57.722 58.100 -0.079 0.000 1.128 101 Y CB 2.161 40.570 38.460 -0.085 0.000 1.200 101 Y HN 0.745 nan 8.280 nan 0.000 0.464 102 G N 2.167 110.824 108.800 -0.238 0.000 2.461 102 G HA2 0.597 4.557 3.960 -0.000 0.000 0.323 102 G HA3 0.597 4.557 3.960 -0.000 0.000 0.323 102 G C -1.835 172.810 174.900 -0.426 0.000 1.229 102 G CA -0.443 44.532 45.100 -0.209 0.000 0.941 102 G HN 0.505 nan 8.290 nan 0.000 0.477 103 Y N 0.196 120.563 120.300 0.112 0.000 2.665 103 Y HA 0.562 5.112 4.550 -0.000 0.000 0.336 103 Y C 0.015 175.982 175.900 0.112 0.000 1.085 103 Y CA -1.323 56.840 58.100 0.105 0.000 1.096 103 Y CB 2.356 40.864 38.460 0.079 0.000 1.301 103 Y HN 0.455 nan 8.280 nan 0.000 0.493 104 N N 0.109 119.008 118.700 0.331 0.000 2.461 104 N HA 0.192 4.931 4.740 -0.000 0.000 0.284 104 N C -0.485 175.199 175.510 0.288 0.000 1.049 104 N CA -0.101 53.122 53.050 0.288 0.000 0.889 104 N CB 1.743 40.395 38.487 0.276 0.000 1.365 104 N HN 0.875 nan 8.380 nan 0.000 0.499 105 T N -0.847 113.800 114.554 0.154 0.000 3.044 105 T HA 0.183 4.533 4.350 -0.000 0.000 0.260 105 T C 0.632 175.317 174.700 -0.026 0.000 1.019 105 T CA -0.050 62.045 62.100 -0.008 0.000 0.921 105 T CB 0.369 69.216 68.868 -0.035 0.000 1.053 105 T HN 0.181 nan 8.240 nan 0.000 0.533 106 D N 1.758 122.227 120.400 0.116 0.000 2.097 106 D HA -0.059 4.581 4.640 -0.000 0.000 0.197 106 D C 2.013 178.425 176.300 0.187 0.000 0.984 106 D CA 1.373 55.468 54.000 0.158 0.000 0.826 106 D CB -0.294 40.623 40.800 0.196 0.000 0.973 106 D HN 0.668 nan 8.370 nan 0.000 0.460 107 W N 1.641 123.035 121.300 0.157 0.000 2.342 107 W HA -0.113 4.547 4.660 -0.000 0.000 0.297 107 W C 1.789 178.449 176.519 0.235 0.000 1.213 107 W CA 0.424 57.902 57.345 0.222 0.000 1.251 107 W CB -1.212 28.397 29.460 0.249 0.000 1.136 107 W HN -0.064 nan 8.180 nan 0.000 0.526 108 I N 1.876 121.800 120.570 -1.077 0.000 2.202 108 I HA -0.164 4.005 4.170 -0.000 0.000 0.242 108 I C 2.975 178.831 176.117 -0.434 0.000 1.091 108 I CA 1.960 62.577 61.300 -1.138 0.000 1.368 108 I CB -1.194 36.150 38.000 -1.094 0.000 1.058 108 I HN 0.066 nan 8.210 nan 0.000 0.410 109 G N 0.545 109.235 108.800 -0.184 0.000 2.418 109 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 109 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 109 G C 1.596 176.563 174.900 0.112 0.000 1.158 109 G CA 0.482 45.610 45.100 0.045 0.000 0.771 109 G HN 0.334 nan 8.290 nan 0.000 0.545 110 F N 0.827 120.786 119.950 0.015 0.000 2.102 110 F HA 0.005 4.531 4.527 -0.000 0.000 0.298 110 F C 2.288 178.099 175.800 0.018 0.000 1.105 110 F CA 1.005 59.040 58.000 0.058 0.000 1.239 110 F CB -0.380 38.681 39.000 0.101 0.000 0.991 110 F HN 0.073 nan 8.300 nan 0.000 0.474 111 L N 1.112 122.261 121.223 -0.123 0.000 2.017 111 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 111 L C 2.401 179.080 176.870 -0.319 0.000 1.073 111 L CA 1.788 56.479 54.840 -0.249 0.000 0.745 111 L CB -0.937 41.093 42.059 -0.049 0.000 0.894 111 L HN 0.061 nan 8.230 nan 0.000 0.432 112 K N -0.715 119.464 120.400 -0.368 0.000 2.152 112 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 112 K C 2.146 178.565 176.600 -0.302 0.000 1.048 112 K CA 1.566 57.538 56.287 -0.525 0.000 0.933 112 K CB -0.562 31.256 32.500 -1.138 0.000 0.721 112 K HN 0.558 nan 8.250 nan 0.000 0.447 113 S N 1.298 116.916 115.700 -0.136 0.000 2.406 113 S HA -0.031 4.439 4.470 -0.000 0.000 0.228 113 S C 2.134 176.647 174.600 -0.144 0.000 1.020 113 S CA 0.493 58.684 58.200 -0.015 0.000 0.965 113 S CB -0.467 62.770 63.200 0.061 0.000 0.798 113 S HN 0.180 nan 8.310 nan 0.000 0.488 114 L N 1.243 122.285 121.223 -0.302 0.000 2.201 114 L HA -0.008 4.332 4.340 -0.000 0.000 0.212 114 L C 2.839 179.603 176.870 -0.177 0.000 1.105 114 L CA 1.330 56.000 54.840 -0.284 0.000 0.775 114 L CB -0.475 41.326 42.059 -0.429 0.000 0.913 114 L HN 0.426 nan 8.230 nan 0.000 0.440 115 K N 0.133 120.427 120.400 -0.176 0.000 2.009 115 K HA -0.249 4.071 4.320 -0.000 0.000 0.210 115 K C 2.221 178.761 176.600 -0.100 0.000 1.049 115 K CA 1.916 58.122 56.287 -0.135 0.000 0.929 115 K CB -0.197 32.209 32.500 -0.157 0.000 0.714 115 K HN 0.063 nan 8.250 nan 0.000 0.440 116 S N 0.040 115.685 115.700 -0.092 0.000 2.528 116 S HA -0.094 4.376 4.470 -0.000 0.000 0.244 116 S C 1.507 176.075 174.600 -0.053 0.000 0.982 116 S CA 0.960 59.119 58.200 -0.067 0.000 0.953 116 S CB -0.051 63.113 63.200 -0.059 0.000 0.754 116 S HN 0.466 nan 8.310 nan 0.000 0.529 117 L N -0.760 120.429 121.223 -0.057 0.000 2.758 117 L HA 0.538 4.878 4.340 -0.000 0.000 0.234 117 L C -0.576 176.272 176.870 -0.037 0.000 1.049 117 L CA 0.249 55.065 54.840 -0.040 0.000 0.908 117 L CB 0.580 42.620 42.059 -0.032 0.000 1.362 117 L HN 0.158 nan 8.230 nan 0.000 0.499 118 I N 0.722 121.261 120.570 -0.051 0.000 2.595 118 I HA 0.229 4.399 4.170 -0.000 0.000 0.275 118 I C -1.845 174.241 176.117 -0.051 0.000 1.092 118 I CA -1.588 59.688 61.300 -0.040 0.000 1.145 118 I CB 1.269 39.250 38.000 -0.031 0.000 1.276 118 I HN -0.064 nan 8.210 nan 0.000 0.497 119 P HA -0.223 nan 4.420 nan 0.000 0.207 119 P C -0.074 177.199 177.300 -0.045 0.000 1.115 119 P CA 1.520 64.592 63.100 -0.047 0.000 0.956 119 P CB 0.076 31.754 31.700 -0.036 0.000 0.774 120 E N -0.461 119.720 120.200 -0.032 0.000 2.046 120 E HA 0.259 4.609 4.350 -0.000 0.000 0.279 120 E C -0.092 176.496 176.600 -0.020 0.000 0.989 120 E CA -0.513 55.871 56.400 -0.027 0.000 0.798 120 E CB 1.140 30.828 29.700 -0.021 0.000 1.086 120 E HN -0.131 nan 8.360 nan 0.000 0.399 121 V N 3.881 123.781 119.914 -0.022 0.000 3.499 121 V HA 0.025 4.145 4.120 -0.000 0.000 0.308 121 V C 0.323 176.416 176.094 -0.001 0.000 1.319 121 V CA 0.183 62.478 62.300 -0.008 0.000 1.194 121 V CB -0.752 31.064 31.823 -0.012 0.000 1.072 121 V HN 0.608 nan 8.190 nan 0.000 0.426 122 K N 0.611 121.006 120.400 -0.008 0.000 2.234 122 K HA 0.236 4.556 4.320 -0.000 0.000 0.282 122 K C 0.716 177.313 176.600 -0.006 0.000 1.039 122 K CA -0.044 56.237 56.287 -0.010 0.000 0.928 122 K CB 0.578 33.069 32.500 -0.015 0.000 1.039 122 K HN 0.218 nan 8.250 nan 0.000 0.470 123 E N 0.594 120.789 120.200 -0.008 0.000 4.129 123 E HA -0.197 4.153 4.350 -0.000 0.000 0.360 123 E C -0.847 175.758 176.600 0.010 0.000 0.598 123 E CA 1.231 57.629 56.400 -0.003 0.000 1.308 123 E CB -0.929 28.770 29.700 -0.002 0.000 1.777 123 E HN 0.711 nan 8.360 nan 0.000 0.397 124 K N 1.355 121.765 120.400 0.017 0.000 2.401 124 K HA 0.297 4.617 4.320 -0.000 0.000 0.278 124 K C 0.101 176.734 176.600 0.054 0.000 1.018 124 K CA 0.182 56.492 56.287 0.039 0.000 0.981 124 K CB 0.659 33.184 32.500 0.041 0.000 0.933 124 K HN -0.089 nan 8.250 nan 0.000 0.477 125 S N 3.342 119.100 115.700 0.097 0.000 2.513 125 S HA 0.359 4.829 4.470 -0.000 0.000 0.276 125 S C -0.110 174.611 174.600 0.201 0.000 1.254 125 S CA -0.677 57.616 58.200 0.155 0.000 1.053 125 S CB 0.368 63.752 63.200 0.306 0.000 0.958 125 S HN 0.302 nan 8.310 nan 0.000 0.491 126 I N 3.667 124.350 120.570 0.188 0.000 2.509 126 I HA 0.433 4.603 4.170 -0.000 0.000 0.293 126 I C -0.602 175.682 176.117 0.278 0.000 1.020 126 I CA -0.952 60.467 61.300 0.197 0.000 1.088 126 I CB 1.450 39.532 38.000 0.136 0.000 1.267 126 I HN 0.422 nan 8.210 nan 0.000 0.430 127 L N 7.258 128.615 121.223 0.223 0.000 2.287 127 L HA 0.573 4.913 4.340 -0.000 0.000 0.287 127 L C -0.819 176.135 176.870 0.140 0.000 1.022 127 L CA -0.264 54.696 54.840 0.199 0.000 0.814 127 L CB 1.480 43.565 42.059 0.044 0.000 1.217 127 L HN 0.325 nan 8.230 nan 0.000 0.420 128 V N 6.639 126.647 119.914 0.156 0.000 2.384 128 V HA 0.416 4.536 4.120 -0.000 0.000 0.287 128 V C 0.065 176.273 176.094 0.189 0.000 1.020 128 V CA -0.589 61.787 62.300 0.127 0.000 0.850 128 V CB 1.446 33.308 31.823 0.066 0.000 0.987 128 V HN 0.628 nan 8.190 nan 0.000 0.436 129 L N 4.669 126.025 121.223 0.220 0.000 2.312 129 L HA 0.868 5.208 4.340 -0.000 0.000 0.281 129 L C 0.791 177.791 176.870 0.217 0.000 1.070 129 L CA -0.057 55.009 54.840 0.377 0.000 0.805 129 L CB 1.037 43.356 42.059 0.435 0.000 1.174 129 L HN 0.907 nan 8.230 nan 0.000 0.434 130 G N 2.239 111.111 108.800 0.120 0.000 2.712 130 G HA2 0.164 4.124 3.960 -0.000 0.000 0.686 130 G HA3 0.164 4.124 3.960 -0.000 0.000 0.686 130 G C -0.417 174.475 174.900 -0.015 0.000 1.181 130 G CA -0.285 44.821 45.100 0.010 0.000 0.762 130 G HN 1.036 nan 8.290 nan 0.000 0.641 131 A N 0.893 123.689 122.820 -0.039 0.000 2.663 131 A HA 0.813 5.133 4.320 -0.000 0.000 0.273 131 A C 1.115 178.702 177.584 0.005 0.000 0.932 131 A CA 1.082 53.111 52.037 -0.014 0.000 1.055 131 A CB -0.072 18.902 19.000 -0.043 0.000 1.206 131 A HN 2.248 nan 8.150 nan 0.000 0.485 132 G N -0.835 107.973 108.800 0.013 0.000 2.543 132 G HA2 0.437 4.397 3.960 -0.000 0.000 0.267 132 G HA3 0.437 4.397 3.960 -0.000 0.000 0.267 132 G C 1.120 176.048 174.900 0.048 0.000 1.406 132 G CA 0.208 45.323 45.100 0.026 0.000 1.048 132 G HN 0.574 nan 8.290 nan 0.000 0.548 133 G N -0.310 108.524 108.800 0.057 0.000 2.418 133 G HA2 0.064 4.024 3.960 -0.000 0.000 0.217 133 G HA3 0.064 4.024 3.960 -0.000 0.000 0.217 133 G C 1.900 176.850 174.900 0.084 0.000 1.158 133 G CA 1.783 46.929 45.100 0.078 0.000 0.771 133 G HN 0.896 nan 8.290 nan 0.000 0.545 134 A N 0.317 123.180 122.820 0.073 0.000 2.015 134 A HA 0.090 4.410 4.320 -0.000 0.000 0.219 134 A C 2.575 180.166 177.584 0.012 0.000 1.163 134 A CA 2.056 54.130 52.037 0.061 0.000 0.646 134 A CB -0.565 18.474 19.000 0.064 0.000 0.806 134 A HN 0.394 nan 8.150 nan 0.000 0.448 135 S N -0.251 115.459 115.700 0.016 0.000 2.368 135 S HA -0.164 4.306 4.470 -0.000 0.000 0.224 135 S C 2.161 176.763 174.600 0.003 0.000 1.029 135 S CA 1.315 59.509 58.200 -0.010 0.000 0.988 135 S CB -0.314 62.897 63.200 0.018 0.000 0.838 135 S HN 0.658 nan 8.310 nan 0.000 0.462 136 R N 0.778 121.327 120.500 0.082 0.000 2.120 136 R HA 0.017 4.357 4.340 -0.000 0.000 0.234 136 R C 2.525 178.887 176.300 0.102 0.000 1.123 136 R CA 1.261 57.472 56.100 0.185 0.000 0.975 136 R CB -0.476 29.957 30.300 0.223 0.000 0.866 136 R HN 0.471 nan 8.270 nan 0.000 0.446 137 A N 0.829 123.698 122.820 0.082 0.000 1.898 137 A HA -0.040 4.280 4.320 -0.000 0.000 0.214 137 A C 2.370 180.007 177.584 0.089 0.000 1.183 137 A CA 0.909 53.028 52.037 0.137 0.000 0.622 137 A CB -0.355 18.761 19.000 0.193 0.000 0.824 137 A HN 0.086 nan 8.150 nan 0.000 0.444 138 V N 0.388 120.235 119.914 -0.112 0.000 2.343 138 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 138 V C 2.370 178.308 176.094 -0.260 0.000 1.051 138 V CA 1.978 64.038 62.300 -0.399 0.000 1.036 138 V CB -0.696 30.722 31.823 -0.674 0.000 0.654 138 V HN 0.561 nan 8.190 nan 0.000 0.451 139 I N -1.174 119.234 120.570 -0.270 0.000 2.493 139 I HA -0.252 3.918 4.170 -0.000 0.000 0.254 139 I C 2.329 178.118 176.117 -0.546 0.000 1.160 139 I CA 1.667 62.731 61.300 -0.393 0.000 1.445 139 I CB -0.351 37.354 38.000 -0.492 0.000 1.086 139 I HN 0.373 nan 8.210 nan 0.000 0.433 140 Y N 1.583 121.500 120.300 -0.639 0.000 2.184 140 Y HA -0.201 4.349 4.550 -0.000 0.000 0.290 140 Y C 2.566 178.356 175.900 -0.183 0.000 1.129 140 Y CA 1.432 59.236 58.100 -0.492 0.000 1.144 140 Y CB -0.314 37.957 38.460 -0.314 0.000 0.995 140 Y HN 0.085 nan 8.280 nan 0.000 0.513 141 A N 0.679 123.606 122.820 0.179 0.000 1.883 141 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 141 A C 2.303 179.965 177.584 0.129 0.000 1.186 141 A CA 2.033 54.266 52.037 0.327 0.000 0.624 141 A CB -1.235 18.167 19.000 0.670 0.000 0.822 141 A HN 0.570 nan 8.150 nan 0.000 0.444 142 L N -0.775 120.518 121.223 0.116 0.000 1.994 142 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 142 L C 2.585 179.419 176.870 -0.060 0.000 1.071 142 L CA 1.403 56.282 54.840 0.065 0.000 0.745 142 L CB -0.857 41.241 42.059 0.064 0.000 0.892 142 L HN 0.262 nan 8.230 nan 0.000 0.431 143 V N 0.051 119.870 119.914 -0.159 0.000 2.220 143 V HA -0.358 3.762 4.120 -0.000 0.000 0.250 143 V C 2.503 178.491 176.094 -0.175 0.000 1.056 143 V CA 2.056 64.251 62.300 -0.176 0.000 1.016 143 V CB -0.531 31.154 31.823 -0.231 0.000 0.639 143 V HN 0.360 nan 8.190 nan 0.000 0.446 144 K N -0.258 119.971 120.400 -0.285 0.000 2.362 144 K HA -0.140 4.179 4.320 -0.000 0.000 0.202 144 K C 1.949 178.476 176.600 -0.121 0.000 1.045 144 K CA 0.916 57.048 56.287 -0.257 0.000 0.936 144 K CB -0.292 31.942 32.500 -0.444 0.000 0.747 144 K HN 0.340 nan 8.250 nan 0.000 0.467 145 E N -0.635 119.522 120.200 -0.072 0.000 2.479 145 E HA 0.074 4.424 4.350 -0.000 0.000 0.193 145 E C 0.205 176.786 176.600 -0.032 0.000 1.049 145 E CA 0.440 56.824 56.400 -0.028 0.000 0.870 145 E CB 0.306 30.010 29.700 0.007 0.000 0.944 145 E HN 0.319 nan 8.360 nan 0.000 0.492 146 G N 0.929 109.701 108.800 -0.047 0.000 2.248 146 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.252 146 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.252 146 G C 0.091 174.972 174.900 -0.032 0.000 1.085 146 G CA 0.275 45.351 45.100 -0.040 0.000 0.845 146 G HN 0.440 nan 8.290 nan 0.000 0.494 147 A N -0.338 122.462 122.820 -0.035 0.000 2.337 147 A HA 0.859 5.179 4.320 -0.000 0.000 0.331 147 A C 0.246 177.794 177.584 -0.060 0.000 1.137 147 A CA -0.411 51.610 52.037 -0.026 0.000 0.807 147 A CB 1.211 20.214 19.000 0.004 0.000 1.250 147 A HN 0.575 nan 8.150 nan 0.000 0.468 148 K N 1.513 121.868 120.400 -0.076 0.000 2.248 148 K HA 0.538 4.858 4.320 -0.000 0.000 0.281 148 K C -1.298 175.154 176.600 -0.247 0.000 1.054 148 K CA -0.239 55.947 56.287 -0.169 0.000 0.903 148 K CB 0.741 33.137 32.500 -0.175 0.000 1.077 148 K HN 0.439 nan 8.250 nan 0.000 0.474 149 V N 5.482 125.219 119.914 -0.294 0.000 2.513 149 V HA 0.446 4.565 4.120 -0.000 0.000 0.299 149 V C -0.744 175.126 176.094 -0.374 0.000 1.035 149 V CA -0.814 61.337 62.300 -0.249 0.000 0.889 149 V CB 1.035 32.795 31.823 -0.105 0.000 0.988 149 V HN 0.571 nan 8.190 nan 0.000 0.440 150 F N 4.675 124.647 119.950 0.037 0.000 2.458 150 F HA 0.704 5.231 4.527 -0.000 0.000 0.336 150 F C -0.245 175.593 175.800 0.064 0.000 1.114 150 F CA -0.732 57.296 58.000 0.047 0.000 0.987 150 F CB 1.761 40.783 39.000 0.036 0.000 1.130 150 F HN 0.295 nan 8.300 nan 0.000 0.458 151 L N 4.225 125.598 121.223 0.251 0.000 2.362 151 L HA 0.601 4.941 4.340 -0.000 0.000 0.275 151 L C -1.860 175.154 176.870 0.240 0.000 0.998 151 L CA -0.805 54.153 54.840 0.196 0.000 0.820 151 L CB 1.491 43.619 42.059 0.116 0.000 1.270 151 L HN 0.691 nan 8.230 nan 0.000 0.415 152 W N 6.081 127.413 121.300 0.052 0.000 2.781 152 W HA 0.616 5.276 4.660 -0.000 0.000 0.333 152 W C -1.398 175.144 176.519 0.038 0.000 1.047 152 W CA -0.424 56.941 57.345 0.034 0.000 1.236 152 W CB 1.464 30.925 29.460 0.001 0.000 1.394 152 W HN 0.640 nan 8.180 nan 0.000 0.466 153 N N 3.488 121.533 118.700 -1.091 0.000 2.235 153 N HA 0.313 5.053 4.740 -0.000 0.000 0.293 153 N C 0.909 175.624 175.510 -1.326 0.000 1.083 153 N CA -0.643 51.750 53.050 -1.094 0.000 0.801 153 N CB 1.918 40.133 38.487 -0.453 0.000 1.559 153 N HN 0.600 nan 8.380 nan 0.000 0.472 154 R N 0.656 120.495 120.500 -1.102 0.000 2.113 154 R HA -0.105 4.235 4.340 -0.000 0.000 0.244 154 R C -0.068 176.063 176.300 -0.282 0.000 1.142 154 R CA 1.893 57.683 56.100 -0.517 0.000 0.953 154 R CB -0.498 29.683 30.300 -0.198 0.000 0.860 154 R HN 0.721 nan 8.270 nan 0.000 0.438 155 T N -1.287 113.117 114.554 -0.249 0.000 2.811 155 T HA 0.209 4.558 4.350 -0.000 0.000 0.309 155 T C 0.533 175.136 174.700 -0.162 0.000 1.005 155 T CA -0.705 61.308 62.100 -0.144 0.000 0.955 155 T CB 1.582 70.394 68.868 -0.094 0.000 0.970 155 T HN 0.197 nan 8.240 nan 0.000 0.496 156 K N 2.320 122.642 120.400 -0.131 0.000 2.160 156 K HA -0.226 4.094 4.320 -0.000 0.000 0.206 156 K C 2.045 178.604 176.600 -0.067 0.000 1.047 156 K CA 1.654 57.879 56.287 -0.104 0.000 0.930 156 K CB -0.041 32.432 32.500 -0.044 0.000 0.720 156 K HN 0.824 nan 8.250 nan 0.000 0.450 157 E N 0.818 120.987 120.200 -0.052 0.000 2.097 157 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 157 E C 1.539 178.116 176.600 -0.037 0.000 1.000 157 E CA 1.554 57.932 56.400 -0.035 0.000 0.804 157 E CB 0.112 29.795 29.700 -0.028 0.000 0.740 157 E HN 0.312 nan 8.360 nan 0.000 0.454 158 K N -0.153 120.216 120.400 -0.052 0.000 2.097 158 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 158 K C 2.151 178.730 176.600 -0.034 0.000 1.049 158 K CA 0.932 57.193 56.287 -0.044 0.000 0.933 158 K CB -0.094 32.372 32.500 -0.055 0.000 0.717 158 K HN 0.127 nan 8.250 nan 0.000 0.442 159 A N 1.570 124.359 122.820 -0.052 0.000 1.898 159 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 159 A C 2.117 179.703 177.584 0.003 0.000 1.181 159 A CA 1.142 53.164 52.037 -0.025 0.000 0.620 159 A CB -0.519 18.452 19.000 -0.048 0.000 0.819 159 A HN 0.155 nan 8.150 nan 0.000 0.442 160 I N -0.554 120.012 120.570 -0.007 0.000 2.226 160 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 160 I C 2.487 178.602 176.117 -0.004 0.000 1.100 160 I CA 1.825 63.125 61.300 0.001 0.000 1.374 160 I CB -0.263 37.734 38.000 -0.004 0.000 1.057 160 I HN 0.308 nan 8.210 nan 0.000 0.413 161 K N 1.237 121.629 120.400 -0.013 0.000 2.103 161 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 161 K C 2.078 178.663 176.600 -0.025 0.000 1.048 161 K CA 1.316 57.590 56.287 -0.022 0.000 0.930 161 K CB -0.038 32.448 32.500 -0.024 0.000 0.716 161 K HN 0.293 nan 8.250 nan 0.000 0.444 162 L N -0.114 121.112 121.223 0.006 0.000 2.395 162 L HA -0.015 4.325 4.340 -0.000 0.000 0.218 162 L C 2.156 179.064 176.870 0.063 0.000 1.130 162 L CA 0.528 55.396 54.840 0.047 0.000 0.826 162 L CB -0.201 41.935 42.059 0.127 0.000 0.941 162 L HN 0.236 nan 8.230 nan 0.000 0.451 163 A N -0.823 122.020 122.820 0.040 0.000 2.167 163 A HA -0.087 4.232 4.320 -0.000 0.000 0.214 163 A C 2.064 179.652 177.584 0.007 0.000 1.151 163 A CA 0.570 52.633 52.037 0.044 0.000 0.735 163 A CB -0.035 18.986 19.000 0.036 0.000 0.802 163 A HN 0.355 nan 8.150 nan 0.000 0.467 164 Q N 0.071 119.852 119.800 -0.031 0.000 2.302 164 Q HA 0.040 4.380 4.340 -0.000 0.000 0.202 164 Q C 1.371 177.308 176.000 -0.105 0.000 0.936 164 Q CA 1.012 56.783 55.803 -0.055 0.000 0.886 164 Q CB -0.119 28.585 28.738 -0.057 0.000 0.986 164 Q HN 0.687 nan 8.270 nan 0.000 0.487 165 K N -0.612 119.672 120.400 -0.193 0.000 2.202 165 K HA 0.135 4.454 4.320 -0.000 0.000 0.201 165 K C 0.113 176.459 176.600 -0.424 0.000 1.051 165 K CA 0.433 56.483 56.287 -0.396 0.000 0.977 165 K CB 0.434 32.524 32.500 -0.683 0.000 0.792 165 K HN -0.025 nan 8.250 nan 0.000 0.469 166 F N 0.820 120.771 119.950 0.001 0.000 2.523 166 F HA 0.331 4.858 4.527 -0.000 0.000 0.329 166 F C -2.349 173.440 175.800 -0.019 0.000 1.061 166 F CA -3.259 54.739 58.000 -0.004 0.000 0.967 166 F CB 0.746 39.749 39.000 0.005 0.000 1.218 166 F HN -0.280 nan 8.300 nan 0.000 0.480 167 P HA 0.332 nan 4.420 nan 0.000 0.262 167 P C -1.167 176.150 177.300 0.028 0.000 1.620 167 P CA 0.020 63.161 63.100 0.068 0.000 1.089 167 P CB 0.160 31.879 31.700 0.032 0.000 1.601 168 L N -0.649 120.590 121.223 0.027 0.000 2.630 168 L HA 0.676 5.016 4.340 -0.000 0.000 0.258 168 L C -1.024 175.840 176.870 -0.011 0.000 1.072 168 L CA -1.152 53.675 54.840 -0.021 0.000 0.885 168 L CB 2.576 44.640 42.059 0.009 0.000 1.502 168 L HN -0.017 nan 8.230 nan 0.000 0.406 169 E N 1.157 121.336 120.200 -0.035 0.000 2.092 169 E HA 0.479 4.829 4.350 -0.000 0.000 0.271 169 E C -1.300 175.389 176.600 0.147 0.000 0.919 169 E CA -0.744 55.689 56.400 0.055 0.000 0.760 169 E CB 1.980 31.723 29.700 0.070 0.000 1.106 169 E HN 0.526 nan 8.360 nan 0.000 0.408 170 V N 4.718 124.704 119.914 0.121 0.000 2.555 170 V HA 0.144 4.264 4.120 -0.000 0.000 0.286 170 V C 0.151 176.341 176.094 0.160 0.000 1.044 170 V CA -0.320 62.057 62.300 0.128 0.000 1.026 170 V CB 1.112 32.982 31.823 0.078 0.000 0.981 170 V HN 0.449 nan 8.190 nan 0.000 0.480 171 V N 4.327 124.361 119.914 0.201 0.000 2.628 171 V HA 0.326 4.446 4.120 -0.000 0.000 0.306 171 V C 0.794 177.050 176.094 0.270 0.000 1.045 171 V CA -0.633 61.787 62.300 0.201 0.000 0.905 171 V CB 1.897 33.824 31.823 0.173 0.000 0.997 171 V HN 0.852 nan 8.190 nan 0.000 0.436 172 N N 1.628 120.448 118.700 0.199 0.000 2.244 172 N HA -0.054 4.686 4.740 -0.000 0.000 0.183 172 N C 0.320 176.028 175.510 0.331 0.000 1.016 172 N CA 1.158 54.346 53.050 0.230 0.000 0.866 172 N CB 0.116 38.678 38.487 0.126 0.000 0.980 172 N HN 0.848 nan 8.380 nan 0.000 0.430 173 S N -2.823 112.962 115.700 0.142 0.000 2.548 173 S HA 0.375 4.845 4.470 -0.000 0.000 0.278 173 S C -2.656 171.720 174.600 -0.373 0.000 1.150 173 S CA -1.214 56.876 58.200 -0.184 0.000 0.907 173 S CB 2.066 65.197 63.200 -0.114 0.000 1.108 173 S HN -0.271 nan 8.310 nan 0.000 0.459 174 P HA -0.197 nan 4.420 nan 0.000 0.218 174 P C 1.237 178.215 177.300 -0.538 0.000 1.146 174 P CA 1.514 64.176 63.100 -0.731 0.000 0.820 174 P CB 0.049 31.006 31.700 -1.239 0.000 0.778 175 E N 0.061 120.035 120.200 -0.377 0.000 2.208 175 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 175 E C 1.527 178.023 176.600 -0.173 0.000 0.988 175 E CA 0.922 57.193 56.400 -0.215 0.000 0.828 175 E CB -0.941 28.693 29.700 -0.110 0.000 0.763 175 E HN 0.469 nan 8.360 nan 0.000 0.478 176 E N 0.969 121.066 120.200 -0.171 0.000 2.401 176 E HA -0.080 4.270 4.350 -0.000 0.000 0.199 176 E C 1.669 178.150 176.600 -0.198 0.000 1.023 176 E CA 1.299 57.616 56.400 -0.137 0.000 0.859 176 E CB 0.117 29.760 29.700 -0.094 0.000 0.780 176 E HN 0.290 nan 8.360 nan 0.000 0.523 177 V N -3.420 116.327 119.914 -0.279 0.000 3.392 177 V HA 0.138 4.258 4.120 -0.000 0.000 0.294 177 V C 1.388 177.298 176.094 -0.306 0.000 1.561 177 V CA -0.291 61.766 62.300 -0.405 0.000 1.056 177 V CB -0.020 31.344 31.823 -0.765 0.000 0.882 177 V HN -0.042 nan 8.190 nan 0.000 0.440 178 I N 1.940 122.379 120.570 -0.218 0.000 2.423 178 I HA -0.147 4.023 4.170 -0.000 0.000 0.254 178 I C 1.966 178.112 176.117 0.048 0.000 1.151 178 I CA 1.857 63.093 61.300 -0.108 0.000 1.421 178 I CB -0.193 37.751 38.000 -0.094 0.000 1.079 178 I HN 0.384 nan 8.210 nan 0.000 0.431 179 D N -0.220 120.167 120.400 -0.022 0.000 2.348 179 D HA -0.005 4.635 4.640 -0.000 0.000 0.211 179 D C 1.226 177.509 176.300 -0.030 0.000 0.998 179 D CA 0.532 54.526 54.000 -0.010 0.000 0.873 179 D CB 0.182 40.968 40.800 -0.024 0.000 0.925 179 D HN 0.347 nan 8.370 nan 0.000 0.524 180 K N 0.725 121.085 120.400 -0.066 0.000 2.699 180 K HA 0.269 4.589 4.320 -0.000 0.000 0.210 180 K C -0.599 176.017 176.600 0.027 0.000 1.076 180 K CA -0.076 56.190 56.287 -0.036 0.000 1.109 180 K CB 1.823 34.280 32.500 -0.073 0.000 0.862 180 K HN -0.162 nan 8.250 nan 0.000 0.470 181 V N 0.584 120.535 119.914 0.062 0.000 2.971 181 V HA 0.092 4.212 4.120 -0.000 0.000 0.309 181 V C -0.070 176.139 176.094 0.192 0.000 1.130 181 V CA -0.606 61.786 62.300 0.154 0.000 0.964 181 V CB 2.271 34.170 31.823 0.127 0.000 1.029 181 V HN 0.181 nan 8.190 nan 0.000 0.427 182 Q N 1.673 121.579 119.800 0.177 0.000 2.396 182 Q HA 0.338 4.677 4.340 -0.000 0.000 0.220 182 Q C -0.251 175.895 176.000 0.242 0.000 0.900 182 Q CA 0.567 56.468 55.803 0.163 0.000 0.925 182 Q CB 1.135 29.924 28.738 0.084 0.000 1.065 182 Q HN 0.540 nan 8.270 nan 0.000 0.535 183 V N 1.241 121.273 119.914 0.195 0.000 2.588 183 V HA 0.439 4.558 4.120 -0.000 0.000 0.304 183 V C -0.820 175.345 176.094 0.118 0.000 1.042 183 V CA -0.677 61.715 62.300 0.153 0.000 0.877 183 V CB 2.003 33.907 31.823 0.134 0.000 0.996 183 V HN 0.123 nan 8.190 nan 0.000 0.425 184 I N 4.675 125.287 120.570 0.069 0.000 2.406 184 I HA 0.585 4.754 4.170 -0.000 0.000 0.290 184 I C -0.892 175.278 176.117 0.088 0.000 0.999 184 I CA -0.866 60.456 61.300 0.038 0.000 1.124 184 I CB 2.134 40.107 38.000 -0.045 0.000 1.289 184 I HN 0.260 nan 8.210 nan 0.000 0.441 185 V N 4.672 124.652 119.914 0.111 0.000 2.444 185 V HA 0.308 4.428 4.120 -0.000 0.000 0.294 185 V C -0.319 175.847 176.094 0.120 0.000 1.022 185 V CA -0.764 61.614 62.300 0.131 0.000 0.850 185 V CB 1.802 33.709 31.823 0.141 0.000 0.992 185 V HN 0.715 nan 8.190 nan 0.000 0.426 186 N N 2.826 121.601 118.700 0.124 0.000 2.420 186 N HA 0.285 5.024 4.740 -0.000 0.000 0.249 186 N C 0.744 176.320 175.510 0.109 0.000 1.033 186 N CA 0.159 53.293 53.050 0.140 0.000 0.944 186 N CB 1.492 40.060 38.487 0.135 0.000 1.113 186 N HN 0.790 nan 8.380 nan 0.000 0.502 187 T N -0.908 113.706 114.554 0.100 0.000 3.129 187 T HA 0.126 4.476 4.350 -0.000 0.000 0.267 187 T C 0.755 175.500 174.700 0.074 0.000 1.018 187 T CA -0.141 61.996 62.100 0.063 0.000 0.903 187 T CB -0.654 68.222 68.868 0.013 0.000 1.067 187 T HN 0.481 nan 8.240 nan 0.000 0.549 188 T N -0.598 114.018 114.554 0.104 0.000 2.824 188 T HA 0.423 4.773 4.350 -0.000 0.000 0.277 188 T C 1.239 175.986 174.700 0.077 0.000 0.975 188 T CA -0.305 61.851 62.100 0.094 0.000 0.966 188 T CB 1.198 70.151 68.868 0.142 0.000 1.054 188 T HN 0.014 nan 8.240 nan 0.000 0.533 189 S N -0.430 115.306 115.700 0.060 0.000 2.496 189 S HA 0.117 4.587 4.470 -0.000 0.000 0.224 189 S C 0.800 175.425 174.600 0.042 0.000 0.996 189 S CA -0.296 57.926 58.200 0.037 0.000 0.927 189 S CB -0.236 62.976 63.200 0.020 0.000 0.774 189 S HN 0.622 nan 8.310 nan 0.000 0.524 190 V N 2.404 122.363 119.914 0.074 0.000 2.509 190 V HA 0.353 4.473 4.120 -0.000 0.000 0.297 190 V C 1.421 177.560 176.094 0.074 0.000 1.014 190 V CA 1.157 63.508 62.300 0.085 0.000 1.127 190 V CB -0.147 31.759 31.823 0.139 0.000 0.925 190 V HN 0.616 nan 8.190 nan 0.000 0.480 191 G N 3.365 112.193 108.800 0.047 0.000 2.296 191 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.188 191 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.188 191 G C 0.521 175.415 174.900 -0.010 0.000 1.000 191 G CA 0.109 45.227 45.100 0.032 0.000 0.672 191 G HN 0.561 nan 8.290 nan 0.000 0.483 192 L N 0.288 121.497 121.223 -0.024 0.000 2.017 192 L HA 0.140 4.480 4.340 -0.000 0.000 0.208 192 L C 1.507 178.340 176.870 -0.062 0.000 1.073 192 L CA 1.451 56.256 54.840 -0.059 0.000 0.745 192 L CB -0.297 41.730 42.059 -0.053 0.000 0.894 192 L HN 0.165 nan 8.230 nan 0.000 0.432 193 K N 0.593 120.970 120.400 -0.038 0.000 2.130 193 K HA 0.100 4.420 4.320 -0.000 0.000 0.268 193 K C 0.411 176.995 176.600 -0.028 0.000 0.983 193 K CA -0.488 55.776 56.287 -0.039 0.000 0.893 193 K CB 1.179 33.664 32.500 -0.026 0.000 1.066 193 K HN 0.013 nan 8.250 nan 0.000 0.450 194 D N 2.327 122.708 120.400 -0.032 0.000 2.116 194 D HA -0.224 4.416 4.640 -0.000 0.000 0.193 194 D C 0.740 177.031 176.300 -0.016 0.000 0.998 194 D CA 1.528 55.514 54.000 -0.023 0.000 0.836 194 D CB 0.004 40.789 40.800 -0.025 0.000 0.951 194 D HN 0.548 nan 8.370 nan 0.000 0.449 195 E N 0.714 120.904 120.200 -0.016 0.000 2.515 195 E HA -0.025 4.325 4.350 -0.000 0.000 0.201 195 E C -0.381 176.211 176.600 -0.013 0.000 1.071 195 E CA 0.234 56.625 56.400 -0.015 0.000 0.880 195 E CB -0.129 29.563 29.700 -0.012 0.000 0.828 195 E HN 0.228 nan 8.360 nan 0.000 0.540 196 D N 1.625 122.019 120.400 -0.009 0.000 2.390 196 D HA 0.033 4.673 4.640 -0.000 0.000 0.249 196 D C -2.032 174.258 176.300 -0.017 0.000 1.144 196 D CA -1.483 52.515 54.000 -0.003 0.000 0.880 196 D CB 0.655 41.462 40.800 0.012 0.000 1.182 196 D HN 0.065 nan 8.370 nan 0.000 0.451 197 P HA 0.078 nan 4.420 nan 0.000 0.274 197 P C -0.227 176.989 177.300 -0.140 0.000 1.256 197 P CA -0.425 62.626 63.100 -0.083 0.000 0.795 197 P CB 1.107 32.767 31.700 -0.068 0.000 1.038 198 E N -0.005 119.999 120.200 -0.327 0.000 2.408 198 E HA 0.065 4.415 4.350 -0.000 0.000 0.259 198 E C 1.329 177.660 176.600 -0.449 0.000 1.110 198 E CA -0.251 55.702 56.400 -0.745 0.000 0.929 198 E CB 0.470 29.292 29.700 -1.464 0.000 0.971 198 E HN 0.342 nan 8.360 nan 0.000 0.438 199 I N 0.830 121.226 120.570 -0.290 0.000 2.353 199 I HA -0.098 4.072 4.170 -0.000 0.000 0.248 199 I C 0.766 176.891 176.117 0.012 0.000 1.119 199 I CA 0.984 62.334 61.300 0.082 0.000 1.417 199 I CB -0.066 38.176 38.000 0.403 0.000 1.078 199 I HN 0.413 nan 8.210 nan 0.000 0.421 200 F N -2.203 117.597 119.950 -0.250 0.000 2.923 200 F HA 0.419 4.946 4.527 -0.000 0.000 0.323 200 F C -0.335 175.304 175.800 -0.268 0.000 1.189 200 F CA -1.604 56.245 58.000 -0.251 0.000 0.930 200 F CB 0.108 38.963 39.000 -0.242 0.000 1.414 200 F HN -0.368 nan 8.300 nan 0.000 0.496 201 N N 1.189 119.897 118.700 0.014 0.000 2.543 201 N HA -0.014 4.726 4.740 -0.000 0.000 0.289 201 N C 0.345 175.829 175.510 -0.043 0.000 1.223 201 N CA 0.146 53.159 53.050 -0.061 0.000 1.080 201 N CB -0.632 37.885 38.487 0.051 0.000 1.450 201 N HN 0.583 nan 8.380 nan 0.000 0.501 202 Y N 0.127 120.151 120.300 -0.460 0.000 2.736 202 Y HA -0.133 4.417 4.550 -0.000 0.000 0.298 202 Y C 1.818 177.622 175.900 -0.161 0.000 1.156 202 Y CA 0.287 58.106 58.100 -0.468 0.000 1.384 202 Y CB -0.251 37.956 38.460 -0.422 0.000 0.976 202 Y HN 0.520 nan 8.280 nan 0.000 0.556 203 D N -0.346 120.090 120.400 0.059 0.000 2.347 203 D HA -0.019 4.621 4.640 -0.000 0.000 0.213 203 D C 1.646 177.995 176.300 0.083 0.000 0.985 203 D CA 0.293 54.326 54.000 0.054 0.000 0.879 203 D CB 0.202 41.017 40.800 0.024 0.000 0.919 203 D HN 0.341 nan 8.370 nan 0.000 0.526 204 L N 0.528 121.832 121.223 0.134 0.000 2.599 204 L HA 0.159 4.498 4.340 -0.000 0.000 0.230 204 L C 1.126 178.101 176.870 0.175 0.000 1.141 204 L CA 0.011 54.941 54.840 0.151 0.000 0.877 204 L CB 0.074 42.242 42.059 0.183 0.000 1.009 204 L HN -0.109 nan 8.230 nan 0.000 0.447 205 I N 0.986 121.649 120.570 0.155 0.000 2.588 205 I HA -0.007 4.163 4.170 -0.000 0.000 0.283 205 I C 0.342 176.584 176.117 0.207 0.000 1.119 205 I CA 0.461 61.849 61.300 0.147 0.000 1.419 205 I CB 0.611 38.640 38.000 0.048 0.000 1.394 205 I HN 0.137 nan 8.210 nan 0.000 0.562 206 K N 5.347 125.993 120.400 0.409 0.000 2.238 206 K HA 0.272 4.591 4.320 -0.000 0.000 0.239 206 K C 0.708 177.390 176.600 0.137 0.000 0.987 206 K CA -0.974 55.436 56.287 0.205 0.000 0.857 206 K CB 1.652 34.186 32.500 0.056 0.000 1.154 206 K HN 0.369 nan 8.250 nan 0.000 0.439 207 K N 1.805 122.236 120.400 0.052 0.000 2.211 207 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 207 K C 0.340 176.952 176.600 0.020 0.000 1.050 207 K CA 1.824 58.131 56.287 0.034 0.000 0.945 207 K CB 0.064 32.572 32.500 0.014 0.000 0.732 207 K HN 0.779 nan 8.250 nan 0.000 0.451 208 D N -0.919 119.466 120.400 -0.025 0.000 2.342 208 D HA -0.039 4.601 4.640 -0.000 0.000 0.221 208 D C -0.373 175.902 176.300 -0.042 0.000 1.101 208 D CA -0.300 53.672 54.000 -0.047 0.000 0.837 208 D CB -0.386 40.361 40.800 -0.087 0.000 0.938 208 D HN 0.231 nan 8.370 nan 0.000 0.508 209 H N -0.278 118.801 119.070 0.014 0.000 2.481 209 H HA 0.392 4.948 4.556 -0.000 0.000 0.339 209 H C -0.549 174.790 175.328 0.020 0.000 1.131 209 H CA -0.718 55.342 56.048 0.020 0.000 1.301 209 H CB 2.094 31.872 29.762 0.026 0.000 1.476 209 H HN -0.187 nan 8.280 nan 0.000 0.529 210 V N 4.908 124.938 119.914 0.193 0.000 2.347 210 V HA 0.168 4.288 4.120 -0.000 0.000 0.280 210 V C -0.538 175.608 176.094 0.086 0.000 1.021 210 V CA -0.581 61.782 62.300 0.105 0.000 0.847 210 V CB 1.291 33.163 31.823 0.082 0.000 0.990 210 V HN 0.433 nan 8.190 nan 0.000 0.444 211 V N 6.358 126.303 119.914 0.052 0.000 2.384 211 V HA 0.593 4.713 4.120 -0.000 0.000 0.287 211 V C -0.160 175.959 176.094 0.042 0.000 1.020 211 V CA -0.563 61.752 62.300 0.026 0.000 0.850 211 V CB 1.844 33.653 31.823 -0.023 0.000 0.987 211 V HN 0.723 nan 8.190 nan 0.000 0.436 212 V N 1.234 121.192 119.914 0.074 0.000 2.656 212 V HA 0.781 4.901 4.120 -0.000 0.000 0.307 212 V C -1.175 174.986 176.094 0.112 0.000 1.051 212 V CA -0.467 61.896 62.300 0.106 0.000 0.893 212 V CB 2.126 34.052 31.823 0.172 0.000 0.999 212 V HN 0.789 nan 8.190 nan 0.000 0.426 213 D N 3.617 124.079 120.400 0.103 0.000 2.629 213 D HA 0.405 5.045 4.640 -0.000 0.000 0.250 213 D C 0.991 177.368 176.300 0.129 0.000 1.126 213 D CA -0.470 53.588 54.000 0.097 0.000 0.852 213 D CB 2.089 42.921 40.800 0.052 0.000 1.335 213 D HN 0.789 nan 8.370 nan 0.000 0.518 214 I N 1.049 121.704 120.570 0.140 0.000 3.176 214 I HA 0.158 4.328 4.170 -0.000 0.000 0.275 214 I C 0.622 176.842 176.117 0.171 0.000 1.298 214 I CA 0.184 61.588 61.300 0.174 0.000 1.445 214 I CB -0.075 38.018 38.000 0.155 0.000 1.075 214 I HN 0.192 nan 8.210 nan 0.000 0.482 215 I N 2.680 123.311 120.570 0.102 0.000 2.533 215 I HA -0.045 4.125 4.170 -0.000 0.000 0.284 215 I C -0.133 176.022 176.117 0.062 0.000 1.109 215 I CA -0.584 60.729 61.300 0.021 0.000 1.412 215 I CB 0.429 38.409 38.000 -0.032 0.000 1.396 215 I HN 0.181 nan 8.210 nan 0.000 0.543 216 Y N 5.961 126.292 120.300 0.051 0.000 2.636 216 Y HA 0.523 5.073 4.550 -0.000 0.000 0.334 216 Y C 0.061 175.972 175.900 0.018 0.000 1.286 216 Y CA -0.944 57.176 58.100 0.032 0.000 1.688 216 Y CB -0.634 37.843 38.460 0.028 0.000 1.662 216 Y HN 0.511 nan 8.280 nan 0.000 0.465 217 K N -0.210 120.231 120.400 0.068 0.000 2.870 217 K HA 0.189 4.509 4.320 -0.000 0.000 0.290 217 K C -1.725 174.881 176.600 0.009 0.000 1.070 217 K CA -0.964 55.338 56.287 0.025 0.000 0.843 217 K CB 0.743 33.223 32.500 -0.034 0.000 1.475 217 K HN 0.357 nan 8.250 nan 0.000 0.359 218 E N 2.329 122.530 120.200 0.002 0.000 2.104 218 E HA 0.080 4.430 4.350 -0.000 0.000 0.278 218 E C -0.315 176.276 176.600 -0.015 0.000 1.127 218 E CA -0.223 56.174 56.400 -0.005 0.000 0.897 218 E CB 0.551 30.247 29.700 -0.006 0.000 1.043 218 E HN 0.542 nan 8.360 nan 0.000 0.410 219 T N 1.584 116.128 114.554 -0.018 0.000 2.810 219 T HA 0.207 4.557 4.350 -0.000 0.000 0.277 219 T C 1.101 175.791 174.700 -0.017 0.000 0.973 219 T CA -0.589 61.502 62.100 -0.015 0.000 0.949 219 T CB 1.154 70.015 68.868 -0.012 0.000 1.075 219 T HN 0.434 nan 8.240 nan 0.000 0.537 220 K N -0.596 119.816 120.400 0.019 0.000 2.057 220 K HA -0.033 4.286 4.320 -0.000 0.000 0.207 220 K C 2.074 178.647 176.600 -0.045 0.000 1.049 220 K CA 0.844 57.164 56.287 0.056 0.000 0.931 220 K CB -0.473 32.135 32.500 0.179 0.000 0.714 220 K HN 0.403 nan 8.250 nan 0.000 0.440 221 L N 1.657 122.753 121.223 -0.211 0.000 2.013 221 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 221 L C 1.834 178.491 176.870 -0.355 0.000 1.073 221 L CA 1.714 56.155 54.840 -0.664 0.000 0.753 221 L CB -0.442 41.292 42.059 -0.542 0.000 0.890 221 L HN 0.154 nan 8.230 nan 0.000 0.432 222 L N -1.133 119.986 121.223 -0.174 0.000 2.072 222 L HA -0.171 4.168 4.340 -0.000 0.000 0.205 222 L C 2.562 179.386 176.870 -0.076 0.000 1.079 222 L CA 1.181 55.960 54.840 -0.101 0.000 0.752 222 L CB -0.595 41.434 42.059 -0.050 0.000 0.906 222 L HN 0.248 nan 8.230 nan 0.000 0.436 223 K N 0.125 120.488 120.400 -0.061 0.000 2.097 223 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 223 K C 2.148 178.727 176.600 -0.036 0.000 1.049 223 K CA 1.190 57.456 56.287 -0.035 0.000 0.933 223 K CB 0.052 32.541 32.500 -0.018 0.000 0.717 223 K HN 0.039 nan 8.250 nan 0.000 0.442 224 K N 0.672 121.037 120.400 -0.059 0.000 2.007 224 K HA -0.015 4.305 4.320 -0.000 0.000 0.206 224 K C 1.941 178.509 176.600 -0.055 0.000 1.047 224 K CA 1.381 57.641 56.287 -0.045 0.000 0.937 224 K CB -0.530 31.944 32.500 -0.044 0.000 0.718 224 K HN 0.110 nan 8.250 nan 0.000 0.438 225 A N 1.017 123.778 122.820 -0.098 0.000 1.978 225 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 225 A C 2.050 179.620 177.584 -0.023 0.000 1.170 225 A CA 1.874 53.876 52.037 -0.059 0.000 0.636 225 A CB -0.443 18.509 19.000 -0.080 0.000 0.810 225 A HN 0.293 nan 8.150 nan 0.000 0.448 226 K N -0.422 119.961 120.400 -0.028 0.000 2.283 226 K HA -0.117 4.203 4.320 -0.000 0.000 0.202 226 K C 1.846 178.442 176.600 -0.006 0.000 1.048 226 K CA 1.386 57.665 56.287 -0.013 0.000 0.948 226 K CB -0.060 32.431 32.500 -0.016 0.000 0.742 226 K HN 0.649 nan 8.250 nan 0.000 0.458 227 E N -0.027 120.169 120.200 -0.007 0.000 2.385 227 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 227 E C 0.789 177.392 176.600 0.005 0.000 1.013 227 E CA 0.298 56.697 56.400 -0.001 0.000 0.866 227 E CB 0.444 30.144 29.700 -0.001 0.000 0.832 227 E HN 0.052 nan 8.360 nan 0.000 0.500 228 K N -0.174 120.231 120.400 0.009 0.000 2.417 228 K HA 0.091 4.411 4.320 -0.000 0.000 0.196 228 K C 0.816 177.429 176.600 0.022 0.000 1.023 228 K CA 0.659 56.959 56.287 0.021 0.000 1.122 228 K CB 0.791 33.312 32.500 0.036 0.000 0.850 228 K HN 0.256 nan 8.250 nan 0.000 0.521 229 G N 1.576 110.384 108.800 0.015 0.000 2.198 229 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 229 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 229 G C 0.230 175.142 174.900 0.020 0.000 1.025 229 G CA 0.473 45.581 45.100 0.013 0.000 0.769 229 G HN 0.503 nan 8.290 nan 0.000 0.507 230 A N -0.560 122.277 122.820 0.029 0.000 2.279 230 A HA 0.768 5.088 4.320 -0.000 0.000 0.303 230 A C 0.514 178.116 177.584 0.030 0.000 1.108 230 A CA -0.397 51.666 52.037 0.044 0.000 0.830 230 A CB 0.663 19.710 19.000 0.077 0.000 1.106 230 A HN 0.395 nan 8.150 nan 0.000 0.493 231 K N 0.699 121.121 120.400 0.036 0.000 2.349 231 K HA 0.375 4.695 4.320 -0.000 0.000 0.288 231 K C -0.661 175.954 176.600 0.025 0.000 1.058 231 K CA -0.086 56.216 56.287 0.025 0.000 0.953 231 K CB 0.264 32.778 32.500 0.024 0.000 0.997 231 K HN 0.516 nan 8.250 nan 0.000 0.477 232 L N 1.038 122.270 121.223 0.015 0.000 2.286 232 L HA 0.831 5.171 4.340 -0.000 0.000 0.265 232 L C -1.043 175.838 176.870 0.018 0.000 1.012 232 L CA -1.255 53.592 54.840 0.013 0.000 0.818 232 L CB 0.762 42.821 42.059 -0.001 0.000 1.337 232 L HN 0.446 nan 8.230 nan 0.000 0.438 233 L N 1.360 122.599 121.223 0.027 0.000 2.710 233 L HA 0.528 4.868 4.340 -0.000 0.000 0.262 233 L C -1.277 175.627 176.870 0.057 0.000 0.940 233 L CA -0.121 54.742 54.840 0.038 0.000 0.944 233 L CB 1.294 43.377 42.059 0.038 0.000 1.348 233 L HN 0.985 nan 8.230 nan 0.000 0.425 234 D N 2.605 123.039 120.400 0.057 0.000 2.447 234 D HA 0.471 5.111 4.640 -0.000 0.000 0.265 234 D C 1.073 177.442 176.300 0.115 0.000 1.250 234 D CA 0.077 54.124 54.000 0.078 0.000 1.046 234 D CB 0.742 41.584 40.800 0.070 0.000 1.095 234 D HN 0.579 nan 8.370 nan 0.000 0.555 235 G N -1.181 107.714 108.800 0.158 0.000 3.088 235 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.212 235 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.212 235 G C 1.031 176.028 174.900 0.162 0.000 1.173 235 G CA -0.134 45.087 45.100 0.200 0.000 0.779 235 G HN 0.334 nan 8.290 nan 0.000 0.540 236 L N 1.475 122.762 121.223 0.106 0.000 2.012 236 L HA 0.067 4.407 4.340 -0.000 0.000 0.210 236 L C 0.011 176.811 176.870 -0.115 0.000 1.073 236 L CA 1.957 56.775 54.840 -0.037 0.000 0.748 236 L CB -0.890 41.142 42.059 -0.045 0.000 0.891 236 L HN 0.028 nan 8.230 nan 0.000 0.431 237 P HA -0.207 nan 4.420 nan 0.000 0.215 237 P C 2.064 179.415 177.300 0.085 0.000 1.157 237 P CA 1.761 64.884 63.100 0.038 0.000 0.868 237 P CB -0.197 31.573 31.700 0.116 0.000 0.788 238 M N -1.180 118.509 119.600 0.149 0.000 2.108 238 M HA -0.187 4.293 4.480 -0.000 0.000 0.261 238 M C 1.905 178.276 176.300 0.118 0.000 1.066 238 M CA 1.822 57.247 55.300 0.209 0.000 1.107 238 M CB -0.722 32.024 32.600 0.243 0.000 1.356 238 M HN -0.125 nan 8.290 nan 0.000 0.406 239 L N 0.780 121.996 121.223 -0.011 0.000 2.017 239 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 239 L C 2.043 178.735 176.870 -0.298 0.000 1.073 239 L CA 1.837 56.600 54.840 -0.129 0.000 0.745 239 L CB -0.651 41.192 42.059 -0.360 0.000 0.894 239 L HN 0.387 nan 8.230 nan 0.000 0.432 240 L N -2.141 118.748 121.223 -0.558 0.000 2.046 240 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 240 L C 2.450 179.054 176.870 -0.443 0.000 1.077 240 L CA 1.861 56.158 54.840 -0.905 0.000 0.747 240 L CB -0.773 40.604 42.059 -1.136 0.000 0.896 240 L HN 0.400 nan 8.230 nan 0.000 0.432 241 W N 0.699 121.936 121.300 -0.105 0.000 2.381 241 W HA -0.233 4.427 4.660 -0.000 0.000 0.301 241 W C 2.851 179.337 176.519 -0.056 0.000 1.205 241 W CA 0.675 58.000 57.345 -0.033 0.000 1.285 241 W CB -0.079 29.371 29.460 -0.016 0.000 1.133 241 W HN 0.285 nan 8.180 nan 0.000 0.521 242 Q N -0.082 119.841 119.800 0.205 0.000 2.297 242 Q HA 0.026 4.366 4.340 -0.000 0.000 0.204 242 Q C 2.008 178.076 176.000 0.114 0.000 0.962 242 Q CA 1.954 57.828 55.803 0.119 0.000 0.879 242 Q CB -1.310 27.500 28.738 0.120 0.000 0.947 242 Q HN 0.161 nan 8.270 nan 0.000 0.462 243 G N 1.001 109.909 108.800 0.181 0.000 2.395 243 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.214 243 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.214 243 G C 1.473 176.497 174.900 0.208 0.000 1.177 243 G CA 0.596 45.875 45.100 0.297 0.000 0.794 243 G HN 0.338 nan 8.290 nan 0.000 0.532 244 I N 0.700 121.364 120.570 0.157 0.000 2.208 244 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 244 I C 2.732 178.921 176.117 0.120 0.000 1.097 244 I CA 0.971 62.337 61.300 0.111 0.000 1.363 244 I CB -0.032 38.020 38.000 0.088 0.000 1.051 244 I HN 0.114 nan 8.210 nan 0.000 0.413 245 E N 0.799 121.050 120.200 0.084 0.000 2.077 245 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 245 E C 2.307 178.814 176.600 -0.156 0.000 0.989 245 E CA 1.463 57.851 56.400 -0.021 0.000 0.800 245 E CB -0.307 29.360 29.700 -0.056 0.000 0.746 245 E HN 0.503 nan 8.360 nan 0.000 0.452 246 A N 0.631 123.310 122.820 -0.236 0.000 1.930 246 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 246 A C 2.058 179.116 177.584 -0.876 0.000 1.175 246 A CA 0.981 52.634 52.037 -0.640 0.000 0.627 246 A CB -0.773 17.834 19.000 -0.654 0.000 0.815 246 A HN 0.267 nan 8.150 nan 0.000 0.443 247 F N 0.704 120.361 119.950 -0.488 0.000 2.216 247 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 247 F C 2.050 177.802 175.800 -0.080 0.000 1.085 247 F CA 1.999 59.912 58.000 -0.144 0.000 1.326 247 F CB -0.024 38.986 39.000 0.016 0.000 1.027 247 F HN 0.225 nan 8.300 nan 0.000 0.497 248 K N 0.283 120.726 120.400 0.071 0.000 2.217 248 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 248 K C 1.936 178.467 176.600 -0.115 0.000 1.051 248 K CA 1.296 57.607 56.287 0.040 0.000 0.952 248 K CB -0.151 32.373 32.500 0.040 0.000 0.736 248 K HN 0.384 nan 8.250 nan 0.000 0.453 249 I N -0.339 120.057 120.570 -0.290 0.000 2.406 249 I HA -0.185 3.985 4.170 -0.000 0.000 0.249 249 I C 1.713 177.729 176.117 -0.169 0.000 1.122 249 I CA 0.485 61.567 61.300 -0.362 0.000 1.431 249 I CB -0.156 37.450 38.000 -0.656 0.000 1.087 249 I HN 0.285 nan 8.210 nan 0.000 0.424 250 W N 1.259 122.491 121.300 -0.113 0.000 2.408 250 W HA -0.030 4.630 4.660 -0.000 0.000 0.311 250 W C 2.049 178.499 176.519 -0.115 0.000 1.190 250 W CA 0.708 58.016 57.345 -0.061 0.000 1.321 250 W CB -1.133 28.353 29.460 0.044 0.000 1.143 250 W HN 0.189 nan 8.180 nan 0.000 0.501 251 N N -1.044 117.641 118.700 -0.025 0.000 2.205 251 N HA 0.124 4.864 4.740 -0.000 0.000 0.201 251 N C 1.744 177.252 175.510 -0.004 0.000 1.128 251 N CA 1.033 54.034 53.050 -0.082 0.000 0.867 251 N CB 0.901 39.185 38.487 -0.339 0.000 0.996 251 N HN 0.218 nan 8.380 nan 0.000 0.503 252 G N 1.171 109.972 108.800 0.001 0.000 2.435 252 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.245 252 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.245 252 G C 0.568 175.520 174.900 0.086 0.000 1.073 252 G CA 0.579 45.695 45.100 0.028 0.000 0.638 252 G HN 0.524 nan 8.290 nan 0.000 0.521 253 C N 2.103 121.493 119.300 0.149 0.000 2.611 253 C HA 0.496 4.956 4.460 -0.000 0.000 0.416 253 C C 0.886 176.044 174.990 0.281 0.000 1.366 253 C CA 0.383 59.544 59.018 0.239 0.000 1.761 253 C CB 0.156 28.110 27.740 0.358 0.000 2.619 253 C HN 0.555 nan 8.230 nan 0.000 0.606 254 E N 4.357 124.678 120.200 0.201 0.000 2.055 254 E HA 0.481 4.831 4.350 -0.000 0.000 0.274 254 E C -0.909 175.764 176.600 0.121 0.000 0.949 254 E CA -0.423 56.068 56.400 0.152 0.000 0.775 254 E CB 0.957 30.721 29.700 0.106 0.000 1.097 254 E HN 0.679 nan 8.360 nan 0.000 0.404 255 V N 6.755 126.678 119.914 0.014 0.000 2.509 255 V HA 0.322 4.442 4.120 -0.000 0.000 0.284 255 V C -1.836 174.104 176.094 -0.258 0.000 1.047 255 V CA -1.622 60.535 62.300 -0.238 0.000 0.952 255 V CB 1.193 32.716 31.823 -0.500 0.000 0.988 255 V HN 0.732 nan 8.190 nan 0.000 0.469 256 P HA 0.032 nan 4.420 nan 0.000 0.271 256 P C 0.218 177.361 177.300 -0.262 0.000 1.216 256 P CA -0.054 62.917 63.100 -0.214 0.000 0.776 256 P CB 0.748 32.331 31.700 -0.194 0.000 0.881 257 Y N 3.172 123.287 120.300 -0.307 0.000 2.114 257 Y HA -0.291 4.259 4.550 -0.000 0.000 0.282 257 Y C 2.424 178.069 175.900 -0.424 0.000 1.165 257 Y CA 2.541 60.332 58.100 -0.515 0.000 1.148 257 Y CB -0.623 37.452 38.460 -0.642 0.000 0.972 257 Y HN 0.293 nan 8.280 nan 0.000 0.504 258 S N -0.887 114.730 115.700 -0.139 0.000 2.419 258 S HA -0.166 4.304 4.470 -0.000 0.000 0.233 258 S C 2.075 176.518 174.600 -0.261 0.000 1.016 258 S CA 1.100 59.199 58.200 -0.167 0.000 0.974 258 S CB -0.525 62.640 63.200 -0.059 0.000 0.786 258 S HN 0.335 nan 8.310 nan 0.000 0.492 259 V N 1.879 121.606 119.914 -0.310 0.000 2.295 259 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 259 V C 2.645 178.545 176.094 -0.323 0.000 1.049 259 V CA 1.788 63.901 62.300 -0.311 0.000 1.024 259 V CB -1.169 30.363 31.823 -0.485 0.000 0.648 259 V HN 0.547 nan 8.190 nan 0.000 0.447 260 A N -0.507 122.048 122.820 -0.442 0.000 1.877 260 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 260 A C 2.270 179.550 177.584 -0.508 0.000 1.186 260 A CA 2.033 53.795 52.037 -0.458 0.000 0.620 260 A CB -0.540 18.069 19.000 -0.651 0.000 0.822 260 A HN 0.606 nan 8.150 nan 0.000 0.443 261 E N -0.480 119.333 120.200 -0.645 0.000 2.077 261 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 261 E C 2.212 178.640 176.600 -0.286 0.000 0.989 261 E CA 1.393 57.483 56.400 -0.516 0.000 0.800 261 E CB -0.089 29.314 29.700 -0.495 0.000 0.746 261 E HN 0.469 nan 8.360 nan 0.000 0.452 262 R N 1.027 121.390 120.500 -0.230 0.000 2.119 262 R HA -0.183 4.156 4.340 -0.000 0.000 0.246 262 R C 2.204 178.434 176.300 -0.117 0.000 1.146 262 R CA 2.523 58.538 56.100 -0.142 0.000 0.962 262 R CB -1.124 29.106 30.300 -0.116 0.000 0.863 262 R HN 0.218 nan 8.270 nan 0.000 0.442 263 S N -0.339 115.286 115.700 -0.126 0.000 2.447 263 S HA -0.082 4.388 4.470 -0.000 0.000 0.233 263 S C 1.757 176.319 174.600 -0.063 0.000 1.006 263 S CA 0.887 59.040 58.200 -0.078 0.000 0.957 263 S CB -0.498 62.668 63.200 -0.056 0.000 0.773 263 S HN 0.351 nan 8.310 nan 0.000 0.507 264 V N -2.016 117.838 119.914 -0.101 0.000 3.649 264 V HA 0.431 4.551 4.120 -0.000 0.000 0.275 264 V C 1.722 177.777 176.094 -0.065 0.000 1.281 264 V CA -0.146 62.107 62.300 -0.078 0.000 1.143 264 V CB -0.588 31.155 31.823 -0.134 0.000 0.892 264 V HN 0.247 nan 8.190 nan 0.000 0.441 265 R N 1.608 122.066 120.500 -0.070 0.000 2.362 265 R HA 0.181 4.521 4.340 -0.000 0.000 0.227 265 R C 0.645 176.925 176.300 -0.034 0.000 0.905 265 R CA 0.305 56.374 56.100 -0.052 0.000 1.067 265 R CB -0.481 29.782 30.300 -0.061 0.000 1.078 265 R HN 0.869 nan 8.270 nan 0.000 0.516 266 D N 0.000 120.382 120.400 -0.030 0.000 6.856 266 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 266 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 266 D CB 0.000 40.792 40.800 -0.012 0.000 0.688 266 D HN 0.000 nan 8.370 nan 0.000 0.683