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 2tdd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK DPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVA 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 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.627 32.600 0.044 0.000 1.302 2 L N 1.324 122.594 121.223 0.079 0.000 2.022 2 L HA 0.167 4.508 4.340 0.001 0.000 0.204 2 L C 0.791 177.783 176.870 0.204 0.000 1.076 2 L CA 1.992 56.909 54.840 0.128 0.000 0.749 2 L CB -0.336 41.799 42.059 0.127 0.000 0.903 2 L HN 0.836 nan 8.230 nan 0.000 0.439 3 E N -0.829 119.493 120.200 0.204 0.000 2.379 3 E HA -0.088 4.263 4.350 0.001 0.000 0.209 3 E C 1.261 178.034 176.600 0.288 0.000 1.284 3 E CA 0.125 56.709 56.400 0.307 0.000 1.333 3 E CB -0.250 29.558 29.700 0.181 0.000 1.307 3 E HN 0.420 nan 8.360 nan 0.000 0.441 4 Q N 0.706 120.617 119.800 0.184 0.000 2.250 4 Q HA 0.061 4.402 4.340 0.001 0.000 0.200 4 Q C -0.749 175.315 176.000 0.106 0.000 0.941 4 Q CA 0.243 56.127 55.803 0.134 0.000 0.872 4 Q CB -0.583 28.198 28.738 0.071 0.000 0.965 4 Q HN 0.190 nan 8.270 nan 0.000 0.480 5 P HA -0.239 nan 4.420 nan 0.000 0.219 5 P C 0.606 178.007 177.300 0.169 0.000 1.151 5 P CA 1.347 64.450 63.100 0.006 0.000 0.850 5 P CB -0.205 31.326 31.700 -0.281 0.000 0.784 6 Y N -0.260 120.147 120.300 0.179 0.000 2.176 6 Y HA -0.076 4.475 4.550 0.001 0.000 0.291 6 Y C 2.189 178.156 175.900 0.112 0.000 1.122 6 Y CA 0.997 59.217 58.100 0.199 0.000 1.128 6 Y CB -0.977 37.642 38.460 0.264 0.000 1.005 6 Y HN -0.288 nan 8.280 nan 0.000 0.509 7 L N 0.997 122.332 121.223 0.187 0.000 2.042 7 L HA -0.233 4.108 4.340 0.001 0.000 0.210 7 L C 1.930 178.764 176.870 -0.059 0.000 1.076 7 L CA 1.863 56.737 54.840 0.058 0.000 0.749 7 L CB -1.259 40.901 42.059 0.168 0.000 0.893 7 L HN 0.304 nan 8.230 nan 0.000 0.432 8 D N -0.866 119.522 120.400 -0.019 0.000 2.123 8 D HA -0.216 4.424 4.640 0.001 0.000 0.196 8 D C 2.395 178.615 176.300 -0.133 0.000 0.992 8 D CA 0.830 54.801 54.000 -0.049 0.000 0.833 8 D CB -0.218 40.577 40.800 -0.007 0.000 0.954 8 D HN 0.255 nan 8.370 nan 0.000 0.455 9 L N 0.575 121.684 121.223 -0.190 0.000 1.990 9 L HA -0.260 4.080 4.340 0.001 0.000 0.213 9 L C 2.256 178.902 176.870 -0.372 0.000 1.072 9 L CA 1.763 56.376 54.840 -0.378 0.000 0.755 9 L CB -0.244 41.580 42.059 -0.392 0.000 0.889 9 L HN 0.001 nan 8.230 nan 0.000 0.432 10 A N -0.389 122.214 122.820 -0.361 0.000 1.898 10 A HA -0.228 4.093 4.320 0.001 0.000 0.216 10 A C 2.214 179.691 177.584 -0.178 0.000 1.181 10 A CA 1.703 53.575 52.037 -0.274 0.000 0.620 10 A CB -0.404 18.431 19.000 -0.274 0.000 0.819 10 A HN 0.417 nan 8.150 nan 0.000 0.442 11 K N -0.344 119.969 120.400 -0.144 0.000 2.074 11 K HA -0.212 4.109 4.320 0.001 0.000 0.209 11 K C 2.183 178.706 176.600 -0.128 0.000 1.048 11 K CA 1.853 58.077 56.287 -0.106 0.000 0.926 11 K CB -0.157 32.298 32.500 -0.074 0.000 0.713 11 K HN 0.532 nan 8.250 nan 0.000 0.444 12 K N 1.011 121.312 120.400 -0.164 0.000 2.228 12 K HA -0.060 4.261 4.320 0.001 0.000 0.202 12 K C 1.837 178.331 176.600 -0.177 0.000 1.051 12 K CA 0.567 56.757 56.287 -0.162 0.000 0.960 12 K CB 0.264 32.646 32.500 -0.197 0.000 0.743 12 K HN -0.088 nan 8.250 nan 0.000 0.458 13 V N 1.726 121.513 119.914 -0.210 0.000 2.427 13 V HA -0.227 3.893 4.120 0.001 0.000 0.248 13 V C 2.224 178.225 176.094 -0.156 0.000 1.051 13 V CA 1.388 63.580 62.300 -0.181 0.000 1.048 13 V CB -0.301 31.424 31.823 -0.164 0.000 0.666 13 V HN 0.309 nan 8.190 nan 0.000 0.456 14 L N -0.469 120.652 121.223 -0.169 0.000 1.988 14 L HA -0.140 4.201 4.340 0.001 0.000 0.207 14 L C 2.382 179.118 176.870 -0.223 0.000 1.071 14 L CA 1.716 56.418 54.840 -0.230 0.000 0.744 14 L CB -0.699 41.263 42.059 -0.161 0.000 0.893 14 L HN 0.293 nan 8.230 nan 0.000 0.433 15 D N -0.351 119.964 120.400 -0.143 0.000 2.077 15 D HA -0.191 4.450 4.640 0.001 0.000 0.196 15 D C 2.101 178.359 176.300 -0.070 0.000 0.986 15 D CA 1.189 55.128 54.000 -0.102 0.000 0.829 15 D CB 0.049 40.805 40.800 -0.073 0.000 0.983 15 D HN 0.236 nan 8.370 nan 0.000 0.453 16 E N 0.489 120.663 120.200 -0.044 0.000 2.447 16 E HA 0.039 4.389 4.350 0.001 0.000 0.195 16 E C 0.547 177.190 176.600 0.073 0.000 1.028 16 E CA -0.131 56.283 56.400 0.023 0.000 0.876 16 E CB 0.099 29.824 29.700 0.041 0.000 0.885 16 E HN 0.085 nan 8.360 nan 0.000 0.500 17 G N 1.889 110.680 108.800 -0.016 0.000 2.138 17 G HA2 -0.121 3.839 3.960 0.001 0.000 0.256 17 G HA3 -0.121 3.839 3.960 0.001 0.000 0.256 17 G C -0.592 174.424 174.900 0.193 0.000 1.141 17 G CA 0.090 45.186 45.100 -0.007 0.000 0.967 17 G HN 0.398 nan 8.290 nan 0.000 0.435 18 H N 1.123 120.288 119.070 0.158 0.000 2.764 18 H HA 0.272 4.829 4.556 0.001 0.000 0.341 18 H C -0.258 175.233 175.328 0.271 0.000 1.072 18 H CA -0.966 55.190 56.048 0.179 0.000 1.444 18 H CB 0.939 30.757 29.762 0.093 0.000 1.458 18 H HN 0.414 nan 8.280 nan 0.000 0.572 19 F N 2.865 122.963 119.950 0.246 0.000 2.467 19 F HA 0.208 4.736 4.527 0.001 0.000 0.362 19 F C 0.096 175.888 175.800 -0.012 0.000 1.090 19 F CA -0.257 57.759 58.000 0.027 0.000 1.202 19 F CB 0.377 39.367 39.000 -0.016 0.000 1.113 19 F HN 0.478 nan 8.300 nan 0.000 0.541 20 K N 7.569 127.470 120.400 -0.833 0.000 2.164 20 K HA 0.438 4.759 4.320 0.001 0.000 0.258 20 K C -2.522 173.614 176.600 -0.773 0.000 0.951 20 K CA -2.089 53.845 56.287 -0.588 0.000 0.844 20 K CB 1.742 33.976 32.500 -0.445 0.000 1.099 20 K HN 0.348 nan 8.250 nan 0.000 0.435 21 P HA -0.056 nan 4.420 nan 0.000 0.269 21 P C -1.272 175.530 177.300 -0.830 0.000 1.217 21 P CA 0.378 63.060 63.100 -0.696 0.000 0.783 21 P CB 0.541 32.097 31.700 -0.240 0.000 0.898 22 D N -0.288 119.492 120.400 -1.033 0.000 2.692 22 D HA 0.109 4.750 4.640 0.001 0.000 0.290 22 D C 0.576 176.729 176.300 -0.245 0.000 1.281 22 D CA -0.723 52.984 54.000 -0.488 0.000 0.804 22 D CB 0.943 41.472 40.800 -0.452 0.000 1.331 22 D HN 0.266 nan 8.370 nan 0.000 0.432 23 R N -0.316 120.126 120.500 -0.096 0.000 2.070 23 R HA -0.048 4.293 4.340 0.001 0.000 0.232 23 R C 1.499 177.831 176.300 0.053 0.000 1.138 23 R CA 1.774 57.874 56.100 -0.001 0.000 0.936 23 R CB -1.406 28.921 30.300 0.045 0.000 0.839 23 R HN 0.335 nan 8.270 nan 0.000 0.429 24 T N 0.878 115.499 114.554 0.112 0.000 3.308 24 T HA -0.047 4.304 4.350 0.001 0.000 0.255 24 T C -0.245 174.562 174.700 0.179 0.000 1.162 24 T CA 0.165 62.344 62.100 0.132 0.000 1.031 24 T CB -0.717 68.250 68.868 0.165 0.000 0.973 24 T HN 0.271 nan 8.240 nan 0.000 0.544 25 H N 2.732 121.836 119.070 0.056 0.000 3.463 25 H HA -0.077 4.479 4.556 0.001 0.000 0.183 25 H C 1.652 177.015 175.328 0.057 0.000 0.663 25 H CA 0.516 56.594 56.048 0.051 0.000 1.348 25 H CB -0.268 29.503 29.762 0.015 0.000 1.500 25 H HN 0.400 nan 8.280 nan 0.000 0.566 26 T N 0.244 114.948 114.554 0.249 0.000 3.021 26 T HA 0.364 4.715 4.350 0.001 0.000 0.245 26 T C 1.022 175.819 174.700 0.162 0.000 1.028 26 T CA 0.470 62.653 62.100 0.139 0.000 1.139 26 T CB 0.444 69.414 68.868 0.169 0.000 0.884 26 T HN 0.774 nan 8.240 nan 0.000 0.457 27 G N 0.286 109.307 108.800 0.368 0.000 2.357 27 G HA2 0.388 4.349 3.960 0.001 0.000 0.643 27 G HA3 0.388 4.349 3.960 0.001 0.000 0.643 27 G C -0.840 173.922 174.900 -0.231 0.000 1.358 27 G CA -0.432 44.776 45.100 0.180 0.000 0.986 27 G HN 1.193 nan 8.290 nan 0.000 0.620 28 T N -1.978 112.134 114.554 -0.736 0.000 3.193 28 T HA 0.549 4.900 4.350 0.001 0.000 0.332 28 T C -1.295 172.976 174.700 -0.715 0.000 1.208 28 T CA -0.760 60.930 62.100 -0.684 0.000 1.080 28 T CB 1.426 69.834 68.868 -0.768 0.000 1.180 28 T HN 0.913 nan 8.240 nan 0.000 0.469 29 Y N 2.505 122.685 120.300 -0.199 0.000 2.365 29 Y HA 0.534 5.085 4.550 0.001 0.000 0.340 29 Y C 1.114 176.894 175.900 -0.199 0.000 1.016 29 Y CA -0.355 57.663 58.100 -0.137 0.000 1.196 29 Y CB 0.961 39.395 38.460 -0.043 0.000 1.167 29 Y HN 0.902 nan 8.280 nan 0.000 0.509 30 S N 4.471 120.088 115.700 -0.138 0.000 2.513 30 S HA 0.869 5.339 4.470 0.001 0.000 0.299 30 S C -0.557 173.688 174.600 -0.592 0.000 1.087 30 S CA -0.956 57.096 58.200 -0.248 0.000 1.012 30 S CB 1.549 64.634 63.200 -0.192 0.000 1.044 30 S HN 0.587 nan 8.310 nan 0.000 0.485 31 I N -1.296 119.026 120.570 -0.412 0.000 2.982 31 I HA 0.813 4.984 4.170 0.001 0.000 0.312 31 I C -1.260 174.876 176.117 0.032 0.000 1.041 31 I CA -1.208 59.860 61.300 -0.387 0.000 1.053 31 I CB 1.386 39.281 38.000 -0.176 0.000 1.248 31 I HN 0.584 nan 8.210 nan 0.000 0.471 32 F N 1.887 121.893 119.950 0.093 0.000 2.507 32 F HA 0.723 5.251 4.527 0.001 0.000 0.325 32 F C 0.313 176.184 175.800 0.120 0.000 1.116 32 F CA -0.602 57.473 58.000 0.125 0.000 0.930 32 F CB 1.415 40.525 39.000 0.184 0.000 1.146 32 F HN 0.899 nan 8.300 nan 0.000 0.447 33 G N 5.248 113.670 108.800 -0.631 0.000 3.115 33 G HA2 -0.092 3.869 3.960 0.001 0.000 0.291 33 G HA3 -0.092 3.869 3.960 0.001 0.000 0.291 33 G C -1.340 173.521 174.900 -0.064 0.000 1.012 33 G CA -0.166 44.685 45.100 -0.415 0.000 0.929 33 G HN 1.176 nan 8.290 nan 0.000 0.413 34 H N 2.151 121.181 119.070 -0.066 0.000 2.966 34 H HA 0.493 5.050 4.556 0.001 0.000 0.347 34 H C -0.897 174.511 175.328 0.133 0.000 1.048 34 H CA -0.524 55.515 56.048 -0.015 0.000 1.295 34 H CB 1.894 31.564 29.762 -0.154 0.000 1.744 34 H HN 0.542 nan 8.280 nan 0.000 0.513 35 Q N 4.661 124.195 119.800 -0.443 0.000 2.293 35 Q HA 0.444 4.784 4.340 0.001 0.000 0.261 35 Q C -0.798 175.056 176.000 -0.243 0.000 0.960 35 Q CA -0.781 54.891 55.803 -0.218 0.000 0.882 35 Q CB 2.037 30.660 28.738 -0.191 0.000 1.275 35 Q HN 0.604 nan 8.270 nan 0.000 0.445 36 M N 1.691 121.254 119.600 -0.061 0.000 2.716 36 M HA 0.584 5.064 4.480 0.001 0.000 0.307 36 M C -0.756 175.440 176.300 -0.172 0.000 1.223 36 M CA -0.727 54.527 55.300 -0.076 0.000 0.871 36 M CB 2.584 35.251 32.600 0.112 0.000 1.739 36 M HN 0.386 nan 8.290 nan 0.000 0.475 37 R N 0.966 121.244 120.500 -0.371 0.000 2.564 37 R HA 0.659 5.000 4.340 0.001 0.000 0.284 37 R C -2.292 173.741 176.300 -0.445 0.000 1.031 37 R CA -0.330 55.601 56.100 -0.281 0.000 0.904 37 R CB 1.431 31.606 30.300 -0.207 0.000 1.199 37 R HN 0.565 nan 8.270 nan 0.000 0.443 38 F N 1.874 121.833 119.950 0.015 0.000 2.547 38 F HA 0.272 4.800 4.527 0.001 0.000 0.316 38 F C -0.207 175.619 175.800 0.043 0.000 1.121 38 F CA -0.898 57.138 58.000 0.060 0.000 0.911 38 F CB 1.990 41.067 39.000 0.128 0.000 1.179 38 F HN 0.385 nan 8.300 nan 0.000 0.443 39 D N 3.514 124.010 120.400 0.161 0.000 2.280 39 D HA 0.279 4.919 4.640 0.001 0.000 0.243 39 D C 0.532 176.903 176.300 0.118 0.000 1.129 39 D CA 0.011 54.072 54.000 0.103 0.000 0.848 39 D CB 1.185 42.020 40.800 0.059 0.000 1.107 39 D HN 0.571 nan 8.370 nan 0.000 0.471 40 L N 2.685 123.961 121.223 0.089 0.000 2.558 40 L HA -0.013 4.328 4.340 0.001 0.000 0.225 40 L C 2.110 179.035 176.870 0.092 0.000 1.128 40 L CA 0.205 55.087 54.840 0.071 0.000 0.868 40 L CB -0.174 41.851 42.059 -0.058 0.000 1.006 40 L HN 0.356 nan 8.230 nan 0.000 0.454 41 S N -0.992 114.749 115.700 0.069 0.000 2.561 41 S HA -0.013 4.458 4.470 0.001 0.000 0.225 41 S C 1.526 176.176 174.600 0.083 0.000 0.977 41 S CA 0.297 58.544 58.200 0.079 0.000 0.926 41 S CB -0.053 63.181 63.200 0.057 0.000 0.769 41 S HN 0.271 nan 8.310 nan 0.000 0.533 42 K N 1.503 121.951 120.400 0.080 0.000 2.372 42 K HA 0.404 4.725 4.320 0.001 0.000 0.200 42 K C 0.755 177.399 176.600 0.074 0.000 1.022 42 K CA 0.487 56.815 56.287 0.069 0.000 1.125 42 K CB 0.455 32.990 32.500 0.058 0.000 0.855 42 K HN 0.539 nan 8.250 nan 0.000 0.524 43 G N 1.228 110.086 108.800 0.097 0.000 2.335 43 G HA2 -0.078 3.883 3.960 0.001 0.000 0.592 43 G HA3 -0.078 3.883 3.960 0.001 0.000 0.592 43 G C -1.670 173.282 174.900 0.086 0.000 1.442 43 G CA -1.148 44.006 45.100 0.091 0.000 0.976 43 G HN 0.024 nan 8.290 nan 0.000 0.652 44 F N 3.519 123.445 119.950 -0.039 0.000 2.504 44 F HA 0.499 5.026 4.527 0.001 0.000 0.369 44 F C -0.740 174.975 175.800 -0.141 0.000 1.082 44 F CA -1.801 56.132 58.000 -0.111 0.000 1.216 44 F CB 1.258 40.067 39.000 -0.319 0.000 1.108 44 F HN 0.217 nan 8.300 nan 0.000 0.554 45 P HA -0.045 nan 4.420 nan 0.000 0.285 45 P C -0.289 176.667 177.300 -0.574 0.000 1.521 45 P CA 0.289 62.968 63.100 -0.702 0.000 0.792 45 P CB -0.165 31.065 31.700 -0.784 0.000 1.613 46 L N 0.324 121.289 121.223 -0.431 0.000 2.399 46 L HA 0.236 4.577 4.340 0.001 0.000 0.266 46 L C 0.069 176.825 176.870 -0.189 0.000 1.114 46 L CA -0.748 53.904 54.840 -0.313 0.000 0.804 46 L CB 0.545 42.357 42.059 -0.412 0.000 1.146 46 L HN -0.152 nan 8.230 nan 0.000 0.451 47 L N 3.562 124.715 121.223 -0.117 0.000 2.319 47 L HA 0.183 4.524 4.340 0.001 0.000 0.280 47 L C 1.381 178.355 176.870 0.173 0.000 1.099 47 L CA 0.228 55.062 54.840 -0.010 0.000 0.828 47 L CB 0.822 42.841 42.059 -0.068 0.000 1.150 47 L HN 0.913 nan 8.230 nan 0.000 0.442 48 T N -2.459 112.166 114.554 0.118 0.000 3.043 48 T HA -0.092 4.259 4.350 0.001 0.000 0.263 48 T C 1.367 176.038 174.700 -0.049 0.000 1.094 48 T CA 0.791 62.919 62.100 0.048 0.000 1.127 48 T CB -0.323 68.511 68.868 -0.056 0.000 0.905 48 T HN 0.633 nan 8.240 nan 0.000 0.490 49 T N 0.704 115.278 114.554 0.034 0.000 3.308 49 T HA 0.179 4.530 4.350 0.001 0.000 0.255 49 T C 0.287 175.147 174.700 0.267 0.000 1.162 49 T CA -0.162 62.040 62.100 0.169 0.000 1.031 49 T CB -0.812 68.187 68.868 0.217 0.000 0.973 49 T HN 0.844 nan 8.240 nan 0.000 0.544 50 K N -0.654 119.858 120.400 0.186 0.000 2.688 50 K HA 0.332 4.653 4.320 0.001 0.000 0.270 50 K C -1.586 175.100 176.600 0.144 0.000 1.013 50 K CA -1.060 55.331 56.287 0.175 0.000 0.924 50 K CB 0.857 33.458 32.500 0.167 0.000 1.378 50 K HN -0.163 nan 8.250 nan 0.000 0.402 51 K N 2.542 123.012 120.400 0.117 0.000 2.361 51 K HA 0.122 4.442 4.320 0.001 0.000 0.283 51 K C -1.135 175.552 176.600 0.144 0.000 1.078 51 K CA -0.018 56.340 56.287 0.118 0.000 1.041 51 K CB 0.286 32.827 32.500 0.068 0.000 0.932 51 K HN 0.460 nan 8.250 nan 0.000 0.462 52 V N 8.316 128.353 119.914 0.205 0.000 2.398 52 V HA 0.371 4.491 4.120 0.001 0.000 0.286 52 V C -1.975 174.127 176.094 0.012 0.000 1.026 52 V CA -1.814 60.514 62.300 0.047 0.000 0.868 52 V CB 1.376 33.162 31.823 -0.063 0.000 0.982 52 V HN 0.835 nan 8.190 nan 0.000 0.443 53 P HA 0.078 nan 4.420 nan 0.000 0.274 53 P C 0.343 177.548 177.300 -0.159 0.000 1.291 53 P CA -0.101 62.963 63.100 -0.060 0.000 0.815 53 P CB 0.518 32.198 31.700 -0.033 0.000 0.897 54 F N 4.267 124.065 119.950 -0.253 0.000 2.451 54 F HA 0.049 4.577 4.527 0.001 0.000 0.299 54 F C 2.029 177.686 175.800 -0.238 0.000 1.101 54 F CA 1.364 59.181 58.000 -0.305 0.000 1.436 54 F CB -0.544 38.267 39.000 -0.315 0.000 1.074 54 F HN 0.337 nan 8.300 nan 0.000 0.553 55 G N 0.028 108.715 108.800 -0.188 0.000 2.448 55 G HA2 -0.126 3.835 3.960 0.001 0.000 0.218 55 G HA3 -0.126 3.835 3.960 0.001 0.000 0.218 55 G C 1.663 176.413 174.900 -0.248 0.000 1.135 55 G CA 0.553 45.513 45.100 -0.234 0.000 0.784 55 G HN 0.406 nan 8.290 nan 0.000 0.543 56 L N 0.432 121.530 121.223 -0.209 0.000 2.418 56 L HA 0.119 4.460 4.340 0.001 0.000 0.218 56 L C 2.459 179.229 176.870 -0.167 0.000 1.125 56 L CA -0.123 54.644 54.840 -0.123 0.000 0.835 56 L CB -0.231 41.852 42.059 0.039 0.000 0.953 56 L HN 0.100 nan 8.230 nan 0.000 0.454 57 I N 0.685 121.054 120.570 -0.334 0.000 2.133 57 I HA -0.228 3.943 4.170 0.001 0.000 0.238 57 I C 2.416 178.276 176.117 -0.428 0.000 1.074 57 I CA 1.487 62.572 61.300 -0.358 0.000 1.342 57 I CB -0.844 36.903 38.000 -0.422 0.000 1.053 57 I HN 0.199 nan 8.210 nan 0.000 0.404 58 K N 1.165 121.180 120.400 -0.642 0.000 1.987 58 K HA -0.170 4.151 4.320 0.001 0.000 0.216 58 K C 2.189 178.590 176.600 -0.332 0.000 1.051 58 K CA 2.400 58.368 56.287 -0.532 0.000 0.942 58 K CB -0.405 31.740 32.500 -0.592 0.000 0.722 58 K HN 0.308 nan 8.250 nan 0.000 0.444 59 S N 1.180 116.720 115.700 -0.267 0.000 2.383 59 S HA -0.232 4.238 4.470 0.001 0.000 0.229 59 S C 2.013 176.515 174.600 -0.163 0.000 1.030 59 S CA 1.460 59.557 58.200 -0.171 0.000 1.002 59 S CB -0.352 62.754 63.200 -0.156 0.000 0.829 59 S HN 0.332 nan 8.310 nan 0.000 0.467 60 E N 0.721 120.784 120.200 -0.228 0.000 2.072 60 E HA -0.111 4.240 4.350 0.001 0.000 0.191 60 E C 2.010 178.203 176.600 -0.680 0.000 0.985 60 E CA 0.930 57.133 56.400 -0.328 0.000 0.801 60 E CB -0.134 29.441 29.700 -0.210 0.000 0.750 60 E HN 0.447 nan 8.360 nan 0.000 0.452 61 L N 0.622 121.538 121.223 -0.512 0.000 2.109 61 L HA -0.075 4.265 4.340 0.001 0.000 0.207 61 L C 2.067 178.776 176.870 -0.268 0.000 1.086 61 L CA 1.219 55.802 54.840 -0.428 0.000 0.760 61 L CB -0.073 41.846 42.059 -0.233 0.000 0.910 61 L HN 0.163 nan 8.230 nan 0.000 0.437 62 L N -2.227 118.828 121.223 -0.281 0.000 2.313 62 L HA -0.154 4.187 4.340 0.001 0.000 0.214 62 L C 2.201 178.674 176.870 -0.661 0.000 1.119 62 L CA 0.558 55.156 54.840 -0.403 0.000 0.809 62 L CB -0.597 41.241 42.059 -0.368 0.000 0.933 62 L HN 0.491 nan 8.230 nan 0.000 0.449 63 W N 1.198 122.078 121.300 -0.700 0.000 2.353 63 W HA -0.240 4.420 4.660 0.001 0.000 0.319 63 W C 2.316 178.667 176.519 -0.280 0.000 1.207 63 W CA 1.366 58.334 57.345 -0.628 0.000 1.291 63 W CB -0.592 28.625 29.460 -0.406 0.000 1.159 63 W HN 0.007 nan 8.180 nan 0.000 0.478 64 F N 0.366 120.155 119.950 -0.268 0.000 2.063 64 F HA -0.245 4.283 4.527 0.001 0.000 0.298 64 F C 2.316 177.995 175.800 -0.202 0.000 1.109 64 F CA 1.413 59.113 58.000 -0.499 0.000 1.212 64 F CB -1.946 36.648 39.000 -0.677 0.000 0.973 64 F HN -0.120 nan 8.300 nan 0.000 0.480 65 L N -0.673 120.685 121.223 0.225 0.000 2.353 65 L HA -0.185 4.156 4.340 0.001 0.000 0.220 65 L C 2.053 179.181 176.870 0.430 0.000 1.133 65 L CA 1.708 56.778 54.840 0.383 0.000 0.798 65 L CB -0.878 41.329 42.059 0.246 0.000 0.922 65 L HN 0.277 nan 8.230 nan 0.000 0.445 66 H N -2.154 116.950 119.070 0.056 0.000 2.575 66 H HA 0.285 4.842 4.556 0.001 0.000 0.267 66 H C 1.344 176.638 175.328 -0.057 0.000 0.966 66 H CA 0.241 56.289 56.048 -0.000 0.000 1.165 66 H CB 0.393 30.088 29.762 -0.112 0.000 1.433 66 H HN 0.320 nan 8.280 nan 0.000 0.544 67 G N 1.826 110.640 108.800 0.023 0.000 2.149 67 G HA2 -0.239 3.722 3.960 0.001 0.000 0.235 67 G HA3 -0.239 3.722 3.960 0.001 0.000 0.235 67 G C -0.430 174.351 174.900 -0.197 0.000 1.018 67 G CA 0.209 45.260 45.100 -0.082 0.000 0.728 67 G HN 0.379 nan 8.290 nan 0.000 0.508 68 D N -0.227 119.979 120.400 -0.323 0.000 2.283 68 D HA 0.633 5.274 4.640 0.001 0.000 0.248 68 D C 1.612 177.496 176.300 -0.694 0.000 1.072 68 D CA 0.572 54.353 54.000 -0.365 0.000 0.929 68 D CB 1.135 41.813 40.800 -0.204 0.000 1.182 68 D HN 0.280 nan 8.370 nan 0.000 0.433 69 T N -0.988 113.377 114.554 -0.316 0.000 3.111 69 T HA 0.180 4.531 4.350 0.001 0.000 0.284 69 T C 0.446 175.243 174.700 0.162 0.000 0.983 69 T CA -0.619 61.340 62.100 -0.235 0.000 0.900 69 T CB 0.094 68.860 68.868 -0.169 0.000 1.132 69 T HN 0.169 nan 8.240 nan 0.000 0.531 70 N N 1.476 120.398 118.700 0.370 0.000 2.421 70 N HA 0.322 5.063 4.740 0.001 0.000 0.285 70 N C 0.492 176.259 175.510 0.429 0.000 1.027 70 N CA -0.621 52.639 53.050 0.350 0.000 0.918 70 N CB 1.436 40.067 38.487 0.239 0.000 1.152 70 N HN -0.043 nan 8.380 nan 0.000 0.485 71 I N 3.398 124.138 120.570 0.284 0.000 3.001 71 I HA -0.109 4.062 4.170 0.001 0.000 0.268 71 I C 2.202 178.351 176.117 0.053 0.000 1.267 71 I CA 0.672 62.063 61.300 0.152 0.000 1.472 71 I CB -0.444 37.705 38.000 0.248 0.000 1.089 71 I HN 0.643 nan 8.210 nan 0.000 0.468 72 R N 0.102 120.663 120.500 0.101 0.000 2.092 72 R HA -0.233 4.107 4.340 0.001 0.000 0.231 72 R C 2.404 178.751 176.300 0.079 0.000 1.119 72 R CA 1.429 57.558 56.100 0.049 0.000 0.970 72 R CB -0.650 29.688 30.300 0.064 0.000 0.864 72 R HN 0.217 nan 8.270 nan 0.000 0.440 73 F N 1.067 121.029 119.950 0.020 0.000 2.161 73 F HA -0.210 4.317 4.527 0.001 0.000 0.300 73 F C 1.706 177.522 175.800 0.027 0.000 1.089 73 F CA 1.161 59.207 58.000 0.078 0.000 1.282 73 F CB -0.154 38.932 39.000 0.145 0.000 1.010 73 F HN 0.048 nan 8.300 nan 0.000 0.485 74 L N 0.260 121.463 121.223 -0.034 0.000 2.005 74 L HA -0.184 4.156 4.340 0.001 0.000 0.207 74 L C 2.307 179.040 176.870 -0.228 0.000 1.072 74 L CA 1.781 56.493 54.840 -0.214 0.000 0.744 74 L CB -1.141 40.631 42.059 -0.477 0.000 0.895 74 L HN 0.174 nan 8.230 nan 0.000 0.433 75 L N -1.305 119.776 121.223 -0.236 0.000 2.046 75 L HA -0.226 4.115 4.340 0.001 0.000 0.208 75 L C 2.502 179.190 176.870 -0.303 0.000 1.077 75 L CA 1.227 55.874 54.840 -0.321 0.000 0.747 75 L CB -0.712 41.212 42.059 -0.225 0.000 0.896 75 L HN 0.413 nan 8.230 nan 0.000 0.432 76 Q N -0.014 119.620 119.800 -0.276 0.000 2.364 76 Q HA -0.205 4.136 4.340 0.001 0.000 0.209 76 Q C 0.890 176.524 176.000 -0.611 0.000 0.977 76 Q CA 1.343 56.930 55.803 -0.360 0.000 0.885 76 Q CB 0.087 28.651 28.738 -0.290 0.000 0.941 76 Q HN 0.614 nan 8.270 nan 0.000 0.464 77 H N -0.714 118.108 119.070 -0.413 0.000 2.507 77 H HA 0.314 4.871 4.556 0.001 0.000 0.294 77 H C -0.247 174.914 175.328 -0.279 0.000 1.064 77 H CA -0.095 55.723 56.048 -0.383 0.000 1.138 77 H CB 0.355 29.834 29.762 -0.472 0.000 1.515 77 H HN 0.120 nan 8.280 nan 0.000 0.547 78 R N 0.636 120.990 120.500 -0.243 0.000 3.651 78 R HA -0.177 4.164 4.340 0.001 0.000 0.292 78 R C -0.733 175.427 176.300 -0.233 0.000 1.161 78 R CA 0.337 56.306 56.100 -0.219 0.000 0.787 78 R CB -1.513 28.709 30.300 -0.131 0.000 1.249 78 R HN 0.308 nan 8.270 nan 0.000 0.476 79 N N 0.146 118.661 118.700 -0.309 0.000 2.483 79 N HA 0.126 4.867 4.740 0.001 0.000 0.267 79 N C -0.071 175.276 175.510 -0.272 0.000 0.998 79 N CA -0.408 52.514 53.050 -0.213 0.000 0.918 79 N CB 0.780 39.183 38.487 -0.140 0.000 1.215 79 N HN 0.170 nan 8.380 nan 0.000 0.500 80 H N 3.712 122.767 119.070 -0.024 0.000 2.652 80 H HA 0.240 4.796 4.556 0.001 0.000 0.274 80 H C 1.556 176.883 175.328 -0.002 0.000 1.021 80 H CA -0.067 55.970 56.048 -0.018 0.000 1.187 80 H CB 0.959 30.687 29.762 -0.057 0.000 1.505 80 H HN 0.561 nan 8.280 nan 0.000 0.530 81 I N -0.655 119.973 120.570 0.097 0.000 2.290 81 I HA -0.300 3.871 4.170 0.001 0.000 0.253 81 I C 1.311 177.393 176.117 -0.059 0.000 1.112 81 I CA 1.776 63.060 61.300 -0.027 0.000 1.377 81 I CB -0.170 37.803 38.000 -0.045 0.000 1.060 81 I HN 0.241 nan 8.210 nan 0.000 0.428 82 W N 0.263 121.656 121.300 0.154 0.000 3.132 82 W HA 0.114 4.775 4.660 0.001 0.000 0.364 82 W C 1.609 178.318 176.519 0.317 0.000 1.129 82 W CA -0.440 57.099 57.345 0.324 0.000 1.815 82 W CB -0.025 29.624 29.460 0.315 0.000 1.099 82 W HN -0.010 nan 8.180 nan 0.000 0.605 83 D N 0.574 121.184 120.400 0.349 0.000 2.116 83 D HA -0.259 4.382 4.640 0.001 0.000 0.193 83 D C 1.688 178.101 176.300 0.189 0.000 0.998 83 D CA 1.534 55.707 54.000 0.289 0.000 0.836 83 D CB -0.331 40.544 40.800 0.125 0.000 0.951 83 D HN 0.292 nan 8.370 nan 0.000 0.449 84 E N -1.103 119.072 120.200 -0.042 0.000 2.409 84 E HA -0.137 4.214 4.350 0.001 0.000 0.198 84 E C 1.522 178.105 176.600 -0.029 0.000 1.024 84 E CA 0.481 56.772 56.400 -0.182 0.000 0.861 84 E CB -0.004 29.433 29.700 -0.438 0.000 0.788 84 E HN 0.449 nan 8.360 nan 0.000 0.521 85 W N -0.116 121.396 121.300 0.353 0.000 2.480 85 W HA 0.095 4.755 4.660 0.001 0.000 0.299 85 W C 2.449 179.173 176.519 0.342 0.000 1.187 85 W CA 0.568 58.132 57.345 0.365 0.000 1.347 85 W CB -0.194 29.523 29.460 0.429 0.000 1.121 85 W HN 0.050 nan 8.180 nan 0.000 0.533 86 A N -0.212 122.973 122.820 0.609 0.000 1.897 86 A HA -0.166 4.154 4.320 0.001 0.000 0.215 86 A C 1.761 179.577 177.584 0.386 0.000 1.181 86 A CA 1.227 53.590 52.037 0.542 0.000 0.620 86 A CB -1.210 18.189 19.000 0.666 0.000 0.821 86 A HN 0.330 nan 8.150 nan 0.000 0.443 87 F N 0.718 120.606 119.950 -0.103 0.000 2.171 87 F HA -0.123 4.405 4.527 0.001 0.000 0.300 87 F C 2.133 177.929 175.800 -0.008 0.000 1.090 87 F CA 1.990 59.671 58.000 -0.531 0.000 1.293 87 F CB -0.188 38.421 39.000 -0.651 0.000 1.013 87 F HN 0.378 nan 8.300 nan 0.000 0.486 88 E N 0.577 120.995 120.200 0.364 0.000 2.049 88 E HA -0.283 4.067 4.350 0.001 0.000 0.198 88 E C 1.466 178.099 176.600 0.056 0.000 1.007 88 E CA 1.938 58.506 56.400 0.280 0.000 0.809 88 E CB -0.195 29.710 29.700 0.341 0.000 0.749 88 E HN 0.499 nan 8.360 nan 0.000 0.450 89 K N 0.152 120.652 120.400 0.167 0.000 2.627 89 K HA -0.022 4.299 4.320 0.001 0.000 0.212 89 K C 1.284 178.012 176.600 0.214 0.000 1.041 89 K CA -0.134 56.245 56.287 0.154 0.000 1.205 89 K CB -0.115 32.519 32.500 0.224 0.000 0.936 89 K HN 0.365 nan 8.250 nan 0.000 0.489 90 W N 0.518 121.699 121.300 -0.198 0.000 2.699 90 W HA 0.020 4.680 4.660 0.001 0.000 0.265 90 W C 0.491 176.712 176.519 -0.496 0.000 1.210 90 W CA -0.160 56.936 57.345 -0.415 0.000 1.414 90 W CB 0.184 29.349 29.460 -0.493 0.000 1.043 90 W HN -0.065 nan 8.180 nan 0.000 0.599 91 V N 3.036 122.355 119.914 -0.991 0.000 3.026 91 V HA -0.279 3.842 4.120 0.001 0.000 0.265 91 V C 2.419 178.186 176.094 -0.546 0.000 1.121 91 V CA 1.959 63.584 62.300 -1.126 0.000 1.142 91 V CB -1.107 30.178 31.823 -0.896 0.000 0.730 91 V HN 0.179 nan 8.190 nan 0.000 0.503 92 K N 0.866 121.068 120.400 -0.329 0.000 1.975 92 K HA -0.374 3.947 4.320 0.001 0.000 0.233 92 K C 1.793 178.332 176.600 -0.102 0.000 0.991 92 K CA 3.156 59.365 56.287 -0.130 0.000 1.022 92 K CB -0.150 32.356 32.500 0.010 0.000 0.723 92 K HN 0.654 nan 8.250 nan 0.000 0.473 93 S N -1.652 113.998 115.700 -0.083 0.000 5.328 93 S HA 0.092 4.563 4.470 0.001 0.000 0.141 93 S C -0.213 174.377 174.600 -0.017 0.000 1.049 93 S CA -0.436 57.748 58.200 -0.026 0.000 1.374 93 S CB 0.146 63.355 63.200 0.016 0.000 2.027 93 S HN 0.427 nan 8.310 nan 0.000 0.659 94 D N 1.221 121.631 120.400 0.016 0.000 2.466 94 D HA 0.604 5.245 4.640 0.001 0.000 0.262 94 D C 0.432 176.694 176.300 -0.063 0.000 1.177 94 D CA -0.216 53.809 54.000 0.040 0.000 1.035 94 D CB 0.817 41.678 40.800 0.101 0.000 1.105 94 D HN 0.382 nan 8.370 nan 0.000 0.551 95 E N -1.284 118.876 120.200 -0.067 0.000 4.153 95 E HA -0.322 4.029 4.350 0.001 0.000 0.193 95 E C -0.114 176.114 176.600 -0.619 0.000 1.249 95 E CA 1.649 58.002 56.400 -0.078 0.000 2.292 95 E CB -1.486 28.413 29.700 0.331 0.000 1.844 95 E HN 0.573 nan 8.360 nan 0.000 0.356 96 Y N 3.628 123.373 120.300 -0.925 0.000 2.729 96 Y HA 0.148 4.699 4.550 0.001 0.000 0.331 96 Y C -0.253 175.174 175.900 -0.787 0.000 1.208 96 Y CA 0.749 58.222 58.100 -1.045 0.000 1.521 96 Y CB 0.177 37.810 38.460 -1.378 0.000 1.233 96 Y HN 0.112 nan 8.280 nan 0.000 0.539 97 H N 3.741 122.297 119.070 -0.856 0.000 2.954 97 H HA 0.507 5.064 4.556 0.001 0.000 0.361 97 H C 0.171 175.011 175.328 -0.813 0.000 1.122 97 H CA -0.696 54.965 56.048 -0.645 0.000 1.217 97 H CB 1.432 31.028 29.762 -0.277 0.000 1.776 97 H HN 0.938 nan 8.280 nan 0.000 0.533 98 G N 3.021 111.509 108.800 -0.520 0.000 2.778 98 G HA2 -0.190 3.771 3.960 0.001 0.000 0.686 98 G HA3 -0.190 3.771 3.960 0.001 0.000 0.686 98 G C -2.445 172.372 174.900 -0.139 0.000 1.309 98 G CA -0.786 44.166 45.100 -0.247 0.000 0.904 98 G HN 0.393 nan 8.290 nan 0.000 0.593 99 P HA 0.078 nan 4.420 nan 0.000 0.220 99 P C 0.420 177.837 177.300 0.196 0.000 1.253 99 P CA 1.032 64.205 63.100 0.121 0.000 0.739 99 P CB 0.193 31.974 31.700 0.134 0.000 0.708 100 D N -2.935 117.611 120.400 0.243 0.000 2.634 100 D HA 0.202 4.842 4.640 0.001 0.000 0.236 100 D C -0.366 176.072 176.300 0.229 0.000 1.323 100 D CA -0.187 53.964 54.000 0.251 0.000 0.884 100 D CB -0.537 40.365 40.800 0.170 0.000 1.496 100 D HN -0.154 nan 8.370 nan 0.000 0.525 101 M N 0.870 120.607 119.600 0.228 0.000 2.804 101 M HA 0.038 4.518 4.480 0.001 0.000 0.208 101 M C 0.604 176.935 176.300 0.052 0.000 1.109 101 M CA 0.526 55.985 55.300 0.265 0.000 1.029 101 M CB -1.019 31.840 32.600 0.432 0.000 1.806 101 M HN 0.170 nan 8.290 nan 0.000 0.491 102 T N 0.142 114.701 114.554 0.008 0.000 4.409 102 T HA 0.003 4.354 4.350 0.001 0.000 0.241 102 T C -0.265 174.366 174.700 -0.115 0.000 0.735 102 T CA -0.017 62.041 62.100 -0.072 0.000 1.927 102 T CB -1.522 67.337 68.868 -0.015 0.000 1.310 102 T HN 0.510 nan 8.240 nan 0.000 0.643 103 D N 0.600 120.858 120.400 -0.236 0.000 3.830 103 D HA -0.161 4.480 4.640 0.001 0.000 0.247 103 D C 0.680 176.766 176.300 -0.358 0.000 1.073 103 D CA 0.371 54.187 54.000 -0.307 0.000 1.116 103 D CB -1.030 39.719 40.800 -0.084 0.000 0.909 103 D HN 0.470 nan 8.370 nan 0.000 0.418 104 F N 0.082 119.922 119.950 -0.183 0.000 2.126 104 F HA -0.020 4.508 4.527 0.001 0.000 0.299 104 F C 2.056 177.650 175.800 -0.344 0.000 1.096 104 F CA 1.629 59.500 58.000 -0.215 0.000 1.255 104 F CB -1.373 37.579 39.000 -0.080 0.000 0.997 104 F HN 0.259 nan 8.300 nan 0.000 0.479 105 G N 0.695 109.718 108.800 0.373 0.000 2.414 105 G HA2 -0.275 3.686 3.960 0.001 0.000 0.215 105 G HA3 -0.275 3.686 3.960 0.001 0.000 0.215 105 G C 1.377 176.283 174.900 0.010 0.000 1.188 105 G CA 1.086 46.199 45.100 0.021 0.000 0.783 105 G HN 0.691 nan 8.290 nan 0.000 0.537 106 H N -0.683 118.411 119.070 0.040 0.000 2.457 106 H HA 0.210 4.767 4.556 0.001 0.000 0.294 106 H C 2.598 177.913 175.328 -0.022 0.000 1.064 106 H CA 1.016 57.066 56.048 0.004 0.000 1.330 106 H CB -0.036 29.735 29.762 0.014 0.000 1.395 106 H HN 0.168 nan 8.280 nan 0.000 0.541 107 R N 0.765 121.130 120.500 -0.225 0.000 2.057 107 R HA 0.108 4.449 4.340 0.001 0.000 0.229 107 R C 2.109 178.314 176.300 -0.159 0.000 1.136 107 R CA 1.236 57.194 56.100 -0.237 0.000 0.952 107 R CB -0.637 29.472 30.300 -0.319 0.000 0.848 107 R HN 0.248 nan 8.270 nan 0.000 0.430 108 S N 0.810 116.465 115.700 -0.075 0.000 2.786 108 S HA 0.039 4.510 4.470 0.001 0.000 0.223 108 S C 1.007 175.600 174.600 -0.012 0.000 0.956 108 S CA 0.246 58.448 58.200 0.004 0.000 0.961 108 S CB -0.121 63.113 63.200 0.057 0.000 0.784 108 S HN 0.285 nan 8.310 nan 0.000 0.519 109 Q N -0.002 119.785 119.800 -0.023 0.000 2.350 109 Q HA 0.208 4.549 4.340 0.001 0.000 0.225 109 Q C 0.242 176.237 176.000 -0.007 0.000 0.878 109 Q CA 0.369 56.170 55.803 -0.003 0.000 0.935 109 Q CB 0.419 29.166 28.738 0.014 0.000 1.099 109 Q HN 0.267 nan 8.270 nan 0.000 0.527 110 K N 1.407 121.793 120.400 -0.023 0.000 3.147 110 K HA 0.172 4.493 4.320 0.001 0.000 0.214 110 K C -0.738 175.819 176.600 -0.071 0.000 1.221 110 K CA 0.060 56.326 56.287 -0.035 0.000 1.117 110 K CB 0.216 32.697 32.500 -0.030 0.000 1.278 110 K HN 0.219 nan 8.250 nan 0.000 0.479 111 D N 2.657 123.027 120.400 -0.049 0.000 2.836 111 D HA -0.050 4.591 4.640 0.001 0.000 0.220 111 D C -2.162 174.091 176.300 -0.078 0.000 1.094 111 D CA -0.179 53.794 54.000 -0.044 0.000 0.820 111 D CB -0.492 40.311 40.800 0.004 0.000 1.171 111 D HN 0.043 nan 8.370 nan 0.000 0.507 112 P HA 0.317 nan 4.420 nan 0.000 0.286 112 P C 0.821 178.154 177.300 0.054 0.000 1.292 112 P CA -0.549 62.509 63.100 -0.070 0.000 0.842 112 P CB 0.834 32.406 31.700 -0.214 0.000 1.207 113 E N 0.137 120.365 120.200 0.048 0.000 2.472 113 E HA -0.153 4.198 4.350 0.001 0.000 0.200 113 E C 1.170 177.843 176.600 0.123 0.000 1.046 113 E CA 0.821 57.261 56.400 0.067 0.000 0.871 113 E CB -0.705 29.019 29.700 0.041 0.000 0.806 113 E HN 0.436 nan 8.360 nan 0.000 0.533 114 F N 2.376 122.301 119.950 -0.042 0.000 2.451 114 F HA 0.225 4.752 4.527 0.001 0.000 0.299 114 F C 2.046 177.789 175.800 -0.094 0.000 1.101 114 F CA 0.183 58.154 58.000 -0.048 0.000 1.436 114 F CB -0.686 38.293 39.000 -0.035 0.000 1.074 114 F HN 0.038 nan 8.300 nan 0.000 0.553 115 A N 1.492 124.395 122.820 0.139 0.000 1.985 115 A HA -0.221 4.100 4.320 0.001 0.000 0.223 115 A C 2.578 179.786 177.584 -0.627 0.000 1.189 115 A CA 2.605 54.497 52.037 -0.242 0.000 0.658 115 A CB -1.626 17.337 19.000 -0.061 0.000 0.820 115 A HN 0.669 nan 8.150 nan 0.000 0.464 116 A N -1.174 121.478 122.820 -0.280 0.000 1.969 116 A HA 0.076 4.397 4.320 0.001 0.000 0.218 116 A C 2.245 179.708 177.584 -0.201 0.000 1.169 116 A CA 1.590 53.508 52.037 -0.198 0.000 0.635 116 A CB -0.802 18.160 19.000 -0.062 0.000 0.810 116 A HN 0.418 nan 8.150 nan 0.000 0.445 117 V N -1.384 118.397 119.914 -0.222 0.000 2.261 117 V HA -0.276 3.845 4.120 0.001 0.000 0.246 117 V C 2.288 178.244 176.094 -0.230 0.000 1.047 117 V CA 2.269 64.454 62.300 -0.192 0.000 1.015 117 V CB -0.831 30.867 31.823 -0.209 0.000 0.642 117 V HN 0.710 nan 8.190 nan 0.000 0.446 118 Y N 1.000 120.930 120.300 -0.615 0.000 2.151 118 Y HA -0.283 4.268 4.550 0.001 0.000 0.284 118 Y C 2.560 178.295 175.900 -0.275 0.000 1.166 118 Y CA 2.336 60.137 58.100 -0.499 0.000 1.163 118 Y CB -0.317 37.762 38.460 -0.635 0.000 0.974 118 Y HN 0.523 nan 8.280 nan 0.000 0.511 119 H N -0.978 117.982 119.070 -0.184 0.000 2.562 119 H HA 0.104 4.661 4.556 0.001 0.000 0.267 119 H C 1.874 177.094 175.328 -0.180 0.000 0.959 119 H CA 1.096 56.990 56.048 -0.256 0.000 1.204 119 H CB -0.299 29.365 29.762 -0.163 0.000 1.430 119 H HN 0.682 nan 8.280 nan 0.000 0.545 120 E N 1.152 121.326 120.200 -0.043 0.000 2.299 120 E HA -0.101 4.250 4.350 0.001 0.000 0.193 120 E C 1.838 178.438 176.600 -0.000 0.000 0.998 120 E CA 0.818 57.207 56.400 -0.019 0.000 0.851 120 E CB 0.197 29.889 29.700 -0.013 0.000 0.795 120 E HN 0.400 nan 8.360 nan 0.000 0.492 121 E N 0.047 120.249 120.200 0.004 0.000 2.170 121 E HA -0.090 4.261 4.350 0.001 0.000 0.191 121 E C 1.901 178.587 176.600 0.142 0.000 0.981 121 E CA 0.836 57.315 56.400 0.131 0.000 0.830 121 E CB -0.008 29.810 29.700 0.196 0.000 0.775 121 E HN 0.284 nan 8.360 nan 0.000 0.470 122 M N 0.466 119.965 119.600 -0.169 0.000 2.123 122 M HA 0.091 4.572 4.480 0.001 0.000 0.263 122 M C 2.027 178.276 176.300 -0.086 0.000 1.069 122 M CA 1.861 56.939 55.300 -0.370 0.000 1.133 122 M CB -0.343 31.840 32.600 -0.696 0.000 1.356 122 M HN 0.170 nan 8.290 nan 0.000 0.415 123 A N -0.094 122.676 122.820 -0.084 0.000 2.019 123 A HA -0.166 4.155 4.320 0.001 0.000 0.219 123 A C 2.087 179.669 177.584 -0.002 0.000 1.164 123 A CA 1.646 53.657 52.037 -0.043 0.000 0.644 123 A CB -0.679 18.294 19.000 -0.046 0.000 0.805 123 A HN 0.598 nan 8.150 nan 0.000 0.449 124 K N -1.339 119.082 120.400 0.034 0.000 2.002 124 K HA -0.131 4.190 4.320 0.001 0.000 0.209 124 K C 1.808 178.401 176.600 -0.011 0.000 1.048 124 K CA 1.622 57.921 56.287 0.021 0.000 0.930 124 K CB -0.441 32.105 32.500 0.076 0.000 0.714 124 K HN 0.503 nan 8.250 nan 0.000 0.438 125 F N 2.751 122.661 119.950 -0.066 0.000 2.202 125 F HA -0.191 4.337 4.527 0.001 0.000 0.301 125 F C 1.565 177.346 175.800 -0.030 0.000 1.082 125 F CA 1.526 59.480 58.000 -0.076 0.000 1.313 125 F CB 0.037 39.135 39.000 0.163 0.000 1.024 125 F HN 0.056 nan 8.300 nan 0.000 0.495 126 D N -0.578 119.831 120.400 0.016 0.000 2.323 126 D HA -0.115 4.526 4.640 0.001 0.000 0.209 126 D C 1.250 177.435 176.300 -0.193 0.000 0.973 126 D CA 0.911 54.865 54.000 -0.077 0.000 0.874 126 D CB -0.026 40.822 40.800 0.082 0.000 0.930 126 D HN 0.402 nan 8.370 nan 0.000 0.521 127 D N 0.825 121.103 120.400 -0.203 0.000 2.162 127 D HA -0.027 4.614 4.640 0.001 0.000 0.205 127 D C 2.165 178.241 176.300 -0.372 0.000 0.964 127 D CA 0.646 54.476 54.000 -0.283 0.000 0.847 127 D CB 0.362 41.082 40.800 -0.133 0.000 0.988 127 D HN -0.038 nan 8.370 nan 0.000 0.480 128 R N 0.130 120.406 120.500 -0.375 0.000 2.070 128 R HA -0.084 4.257 4.340 0.001 0.000 0.233 128 R C 2.391 178.536 176.300 -0.258 0.000 1.137 128 R CA 1.660 57.467 56.100 -0.488 0.000 0.945 128 R CB -0.898 28.711 30.300 -1.152 0.000 0.845 128 R HN 0.273 nan 8.270 nan 0.000 0.430 129 V N 0.391 120.209 119.914 -0.160 0.000 3.241 129 V HA -0.082 4.039 4.120 0.001 0.000 0.269 129 V C 1.561 177.596 176.094 -0.099 0.000 1.151 129 V CA 1.267 63.554 62.300 -0.023 0.000 1.158 129 V CB -0.730 31.000 31.823 -0.155 0.000 0.764 129 V HN 0.207 nan 8.190 nan 0.000 0.508 130 L N -3.767 117.322 121.223 -0.223 0.000 2.808 130 L HA 0.576 4.916 4.340 0.001 0.000 0.246 130 L C 1.760 178.475 176.870 -0.259 0.000 1.153 130 L CA 0.559 55.265 54.840 -0.222 0.000 0.956 130 L CB -0.837 41.064 42.059 -0.264 0.000 1.270 130 L HN 0.102 nan 8.230 nan 0.000 0.528 131 H N -1.111 117.924 119.070 -0.059 0.000 2.481 131 H HA 0.294 4.851 4.556 0.001 0.000 0.291 131 H C 0.012 175.323 175.328 -0.027 0.000 1.009 131 H CA 0.090 56.108 56.048 -0.050 0.000 1.282 131 H CB 0.594 30.312 29.762 -0.073 0.000 1.457 131 H HN 0.240 nan 8.280 nan 0.000 0.525 132 D N 1.571 122.022 120.400 0.085 0.000 2.280 132 D HA 0.042 4.683 4.640 0.001 0.000 0.243 132 D C 0.614 176.985 176.300 0.118 0.000 1.129 132 D CA -0.151 53.904 54.000 0.092 0.000 0.848 132 D CB 0.994 41.840 40.800 0.077 0.000 1.107 132 D HN 0.104 nan 8.370 nan 0.000 0.471 133 D N 2.975 123.432 120.400 0.095 0.000 2.117 133 D HA -0.143 4.497 4.640 0.001 0.000 0.198 133 D C 1.586 177.939 176.300 0.088 0.000 0.982 133 D CA 0.912 54.961 54.000 0.081 0.000 0.828 133 D CB 0.215 41.052 40.800 0.062 0.000 0.967 133 D HN 0.519 nan 8.370 nan 0.000 0.464 134 A N 1.020 123.903 122.820 0.105 0.000 1.902 134 A HA -0.181 4.140 4.320 0.001 0.000 0.217 134 A C 2.016 179.677 177.584 0.129 0.000 1.181 134 A CA 0.933 53.030 52.037 0.101 0.000 0.623 134 A CB -0.887 18.185 19.000 0.120 0.000 0.818 134 A HN 0.155 nan 8.150 nan 0.000 0.443 135 F N 0.770 120.746 119.950 0.042 0.000 2.051 135 F HA -0.061 4.467 4.527 0.001 0.000 0.296 135 F C 2.654 178.496 175.800 0.070 0.000 1.122 135 F CA 1.196 59.253 58.000 0.095 0.000 1.201 135 F CB -0.664 38.345 39.000 0.016 0.000 0.978 135 F HN 0.248 nan 8.300 nan 0.000 0.472 136 A N 0.231 123.146 122.820 0.157 0.000 1.908 136 A HA -0.127 4.194 4.320 0.001 0.000 0.218 136 A C 2.405 179.986 177.584 -0.004 0.000 1.181 136 A CA 2.067 54.135 52.037 0.053 0.000 0.627 136 A CB -1.625 17.418 19.000 0.072 0.000 0.818 136 A HN 0.500 nan 8.150 nan 0.000 0.445 137 A N 0.613 123.430 122.820 -0.006 0.000 1.908 137 A HA -0.205 4.115 4.320 0.001 0.000 0.218 137 A C 2.088 179.614 177.584 -0.097 0.000 1.181 137 A CA 2.160 54.180 52.037 -0.029 0.000 0.627 137 A CB -0.441 18.547 19.000 -0.020 0.000 0.818 137 A HN 0.757 nan 8.150 nan 0.000 0.445 138 K N -3.430 116.837 120.400 -0.223 0.000 2.334 138 K HA 0.126 4.447 4.320 0.001 0.000 0.195 138 K C 0.706 177.013 176.600 -0.488 0.000 1.045 138 K CA 0.626 56.678 56.287 -0.391 0.000 1.004 138 K CB -0.068 32.091 32.500 -0.568 0.000 0.837 138 K HN 0.381 nan 8.250 nan 0.000 0.510 139 Y N 0.345 120.522 120.300 -0.205 0.000 2.500 139 Y HA 0.378 4.929 4.550 0.001 0.000 0.246 139 Y C 1.758 177.669 175.900 0.019 0.000 1.146 139 Y CA -0.252 57.759 58.100 -0.148 0.000 1.230 139 Y CB 1.457 39.593 38.460 -0.540 0.000 1.214 139 Y HN 0.249 nan 8.280 nan 0.000 0.526 140 G N -1.356 107.508 108.800 0.107 0.000 2.833 140 G HA2 -0.029 3.931 3.960 0.001 0.000 0.214 140 G HA3 -0.029 3.931 3.960 0.001 0.000 0.214 140 G C -0.430 174.579 174.900 0.183 0.000 1.075 140 G CA -0.106 45.098 45.100 0.172 0.000 0.799 140 G HN 0.151 nan 8.290 nan 0.000 0.541 141 D N 0.975 121.441 120.400 0.110 0.000 2.374 141 D HA 0.258 4.899 4.640 0.001 0.000 0.240 141 D C 1.687 178.043 176.300 0.093 0.000 1.229 141 D CA -0.228 53.826 54.000 0.089 0.000 0.895 141 D CB 0.550 41.367 40.800 0.029 0.000 1.046 141 D HN 0.011 nan 8.370 nan 0.000 0.498 142 L N 3.156 124.451 121.223 0.121 0.000 2.265 142 L HA 0.081 4.421 4.340 0.001 0.000 0.215 142 L C 1.818 178.693 176.870 0.009 0.000 1.117 142 L CA 0.835 55.744 54.840 0.115 0.000 0.782 142 L CB -0.708 41.428 42.059 0.129 0.000 0.914 142 L HN 0.788 nan 8.230 nan 0.000 0.441 143 G N -0.170 108.604 108.800 -0.044 0.000 2.936 143 G HA2 -0.256 3.704 3.960 0.001 0.000 0.237 143 G HA3 -0.256 3.704 3.960 0.001 0.000 0.237 143 G C -0.249 174.558 174.900 -0.155 0.000 1.403 143 G CA -0.371 44.677 45.100 -0.088 0.000 1.011 143 G HN 0.034 nan 8.290 nan 0.000 0.568 144 L N 1.238 122.352 121.223 -0.183 0.000 2.283 144 L HA 0.689 5.030 4.340 0.001 0.000 0.287 144 L C 0.622 177.307 176.870 -0.309 0.000 1.073 144 L CA -0.443 54.245 54.840 -0.254 0.000 0.822 144 L CB 0.918 42.814 42.059 -0.272 0.000 1.186 144 L HN 0.612 nan 8.230 nan 0.000 0.436 145 V N 2.903 122.583 119.914 -0.389 0.000 3.103 145 V HA 0.262 4.383 4.120 0.001 0.000 0.311 145 V C 0.151 175.889 176.094 -0.593 0.000 1.322 145 V CA -0.332 61.669 62.300 -0.499 0.000 1.063 145 V CB 2.066 33.565 31.823 -0.542 0.000 1.090 145 V HN 0.580 nan 8.190 nan 0.000 0.462 146 Y N 1.316 121.149 120.300 -0.778 0.000 2.274 146 Y HA -0.006 4.545 4.550 0.001 0.000 0.290 146 Y C 2.262 177.454 175.900 -1.180 0.000 1.145 146 Y CA 2.073 59.528 58.100 -1.075 0.000 1.203 146 Y CB -0.498 36.922 38.460 -1.734 0.000 0.984 146 Y HN 0.769 nan 8.280 nan 0.000 0.533 147 G N -0.815 107.455 108.800 -0.884 0.000 2.422 147 G HA2 -0.247 3.714 3.960 0.001 0.000 0.218 147 G HA3 -0.247 3.714 3.960 0.001 0.000 0.218 147 G C 1.640 176.336 174.900 -0.340 0.000 1.146 147 G CA 1.191 45.928 45.100 -0.607 0.000 0.769 147 G HN 0.463 nan 8.290 nan 0.000 0.547 148 S N -0.276 115.226 115.700 -0.330 0.000 2.593 148 S HA 0.130 4.601 4.470 0.001 0.000 0.217 148 S C 1.845 176.384 174.600 -0.101 0.000 0.966 148 S CA 0.255 58.344 58.200 -0.183 0.000 0.914 148 S CB 0.158 63.252 63.200 -0.178 0.000 0.776 148 S HN 0.415 nan 8.310 nan 0.000 0.523 149 Q N 0.537 120.281 119.800 -0.094 0.000 2.159 149 Q HA 0.076 4.416 4.340 0.001 0.000 0.194 149 Q C 1.591 177.822 176.000 0.385 0.000 0.968 149 Q CA 0.645 56.527 55.803 0.131 0.000 0.837 149 Q CB -0.497 28.304 28.738 0.105 0.000 0.920 149 Q HN 0.599 nan 8.270 nan 0.000 0.485 150 W N 2.027 123.412 121.300 0.140 0.000 2.318 150 W HA -0.105 4.556 4.660 0.001 0.000 0.313 150 W C 2.030 178.622 176.519 0.121 0.000 1.221 150 W CA 0.954 58.404 57.345 0.175 0.000 1.266 150 W CB -0.528 29.057 29.460 0.209 0.000 1.150 150 W HN 0.195 nan 8.180 nan 0.000 0.496 151 R N -0.963 119.730 120.500 0.322 0.000 2.334 151 R HA 0.403 4.744 4.340 0.001 0.000 0.212 151 R C 0.240 176.564 176.300 0.041 0.000 0.897 151 R CA 0.651 56.837 56.100 0.144 0.000 1.056 151 R CB 0.367 30.730 30.300 0.104 0.000 1.046 151 R HN -0.046 nan 8.270 nan 0.000 0.513 152 A N 0.676 123.524 122.820 0.046 0.000 3.399 152 A HA 0.089 4.409 4.320 0.001 0.000 0.262 152 A C -1.363 176.210 177.584 -0.017 0.000 1.145 152 A CA -0.630 51.383 52.037 -0.040 0.000 0.916 152 A CB -0.002 18.923 19.000 -0.124 0.000 1.360 152 A HN 0.317 nan 8.150 nan 0.000 0.628 153 W N 2.902 124.133 121.300 -0.114 0.000 2.303 153 W HA 0.317 4.978 4.660 0.001 0.000 0.318 153 W C -0.710 175.737 176.519 -0.120 0.000 1.362 153 W CA 0.600 57.900 57.345 -0.076 0.000 1.234 153 W CB 0.209 29.657 29.460 -0.021 0.000 1.248 153 W HN 0.650 nan 8.180 nan 0.000 0.546 154 H N 2.893 121.926 119.070 -0.061 0.000 2.722 154 H HA 0.118 4.675 4.556 0.001 0.000 0.328 154 H C 0.733 176.145 175.328 0.140 0.000 1.067 154 H CA 0.729 56.772 56.048 -0.007 0.000 1.447 154 H CB 0.993 30.674 29.762 -0.135 0.000 1.469 154 H HN 0.188 nan 8.280 nan 0.000 0.544 155 T N -0.141 114.568 114.554 0.258 0.000 2.918 155 T HA 0.131 4.482 4.350 0.001 0.000 0.283 155 T C 1.312 176.095 174.700 0.140 0.000 1.001 155 T CA -0.850 61.379 62.100 0.216 0.000 1.041 155 T CB 1.383 70.338 68.868 0.146 0.000 1.028 155 T HN 0.530 nan 8.240 nan 0.000 0.511 156 S N 0.659 116.427 115.700 0.114 0.000 2.419 156 S HA -0.022 4.449 4.470 0.001 0.000 0.233 156 S C 1.023 175.654 174.600 0.053 0.000 1.016 156 S CA 0.872 59.113 58.200 0.070 0.000 0.974 156 S CB -0.160 63.077 63.200 0.062 0.000 0.786 156 S HN 0.565 nan 8.310 nan 0.000 0.492 157 K N 0.659 121.091 120.400 0.053 0.000 2.724 157 K HA 0.390 4.711 4.320 0.001 0.000 0.198 157 K C 0.874 177.499 176.600 0.042 0.000 1.099 157 K CA 0.211 56.521 56.287 0.039 0.000 1.025 157 K CB 0.400 32.918 32.500 0.029 0.000 1.509 157 K HN 0.316 nan 8.250 nan 0.000 0.564 158 G N 1.364 110.196 108.800 0.053 0.000 2.458 158 G HA2 -0.332 3.629 3.960 0.001 0.000 0.237 158 G HA3 -0.332 3.629 3.960 0.001 0.000 0.237 158 G C 0.470 175.415 174.900 0.075 0.000 1.113 158 G CA 0.592 45.728 45.100 0.060 0.000 0.655 158 G HN 0.507 nan 8.290 nan 0.000 0.513 159 D N 0.801 121.233 120.400 0.054 0.000 2.447 159 D HA 0.617 5.258 4.640 0.001 0.000 0.265 159 D C 0.861 177.153 176.300 -0.012 0.000 1.250 159 D CA 0.907 54.920 54.000 0.022 0.000 1.046 159 D CB 0.795 41.602 40.800 0.012 0.000 1.095 159 D HN 0.556 nan 8.370 nan 0.000 0.555 160 T N -1.084 113.433 114.554 -0.062 0.000 2.876 160 T HA 0.528 4.879 4.350 0.001 0.000 0.289 160 T C -0.403 174.273 174.700 -0.039 0.000 1.014 160 T CA -0.911 61.123 62.100 -0.109 0.000 0.986 160 T CB 0.866 69.604 68.868 -0.216 0.000 1.021 160 T HN 0.170 nan 8.240 nan 0.000 0.458 161 I N 2.929 123.505 120.570 0.011 0.000 2.307 161 I HA 0.223 4.394 4.170 0.001 0.000 0.289 161 I C 0.188 176.316 176.117 0.018 0.000 1.021 161 I CA -0.310 61.000 61.300 0.017 0.000 1.224 161 I CB 1.154 39.175 38.000 0.036 0.000 1.376 161 I HN 0.847 nan 8.210 nan 0.000 0.470 162 D N 6.782 127.171 120.400 -0.017 0.000 2.498 162 D HA 0.069 4.710 4.640 0.001 0.000 0.229 162 D C 1.181 177.486 176.300 0.010 0.000 1.188 162 D CA -0.040 53.954 54.000 -0.012 0.000 1.028 162 D CB 0.634 41.391 40.800 -0.072 0.000 1.087 162 D HN 0.506 nan 8.370 nan 0.000 0.510 163 Q N 2.113 121.936 119.800 0.039 0.000 2.291 163 Q HA -0.064 4.276 4.340 0.001 0.000 0.205 163 Q C 2.022 178.030 176.000 0.014 0.000 0.970 163 Q CA 0.456 56.253 55.803 -0.010 0.000 0.876 163 Q CB 0.491 29.197 28.738 -0.054 0.000 0.935 163 Q HN 0.490 nan 8.270 nan 0.000 0.455 164 L N 0.567 121.847 121.223 0.096 0.000 2.044 164 L HA -0.065 4.275 4.340 0.001 0.000 0.205 164 L C 2.259 179.228 176.870 0.165 0.000 1.075 164 L CA 1.390 56.318 54.840 0.147 0.000 0.747 164 L CB -0.643 41.607 42.059 0.318 0.000 0.903 164 L HN 0.404 nan 8.230 nan 0.000 0.435 165 G N -0.927 107.954 108.800 0.135 0.000 2.432 165 G HA2 -0.252 3.709 3.960 0.001 0.000 0.219 165 G HA3 -0.252 3.709 3.960 0.001 0.000 0.219 165 G C 1.060 175.977 174.900 0.029 0.000 1.135 165 G CA 0.740 45.897 45.100 0.094 0.000 0.767 165 G HN 0.352 nan 8.290 nan 0.000 0.550 166 D N 0.022 120.415 120.400 -0.012 0.000 2.234 166 D HA -0.022 4.618 4.640 0.001 0.000 0.205 166 D C 2.656 178.917 176.300 -0.064 0.000 0.962 166 D CA 0.285 54.258 54.000 -0.045 0.000 0.855 166 D CB 0.036 40.804 40.800 -0.054 0.000 0.951 166 D HN 0.222 nan 8.370 nan 0.000 0.500 167 V N 0.909 120.785 119.914 -0.063 0.000 2.488 167 V HA -0.103 4.018 4.120 0.001 0.000 0.246 167 V C 2.414 178.405 176.094 -0.171 0.000 1.046 167 V CA 0.713 62.950 62.300 -0.105 0.000 1.053 167 V CB -0.095 31.682 31.823 -0.077 0.000 0.679 167 V HN 0.162 nan 8.190 nan 0.000 0.458 168 I N 0.004 120.489 120.570 -0.142 0.000 2.394 168 I HA -0.222 3.948 4.170 0.001 0.000 0.251 168 I C 2.433 178.484 176.117 -0.109 0.000 1.136 168 I CA 1.393 62.600 61.300 -0.155 0.000 1.425 168 I CB -0.141 37.833 38.000 -0.043 0.000 1.079 168 I HN 0.430 nan 8.210 nan 0.000 0.425 169 E N 0.202 120.353 120.200 -0.083 0.000 2.015 169 E HA -0.245 4.106 4.350 0.001 0.000 0.191 169 E C 2.164 178.673 176.600 -0.151 0.000 0.991 169 E CA 0.896 57.237 56.400 -0.097 0.000 0.802 169 E CB -0.143 29.495 29.700 -0.103 0.000 0.759 169 E HN 0.333 nan 8.360 nan 0.000 0.447 170 Q N 0.468 120.165 119.800 -0.172 0.000 2.173 170 Q HA -0.193 4.148 4.340 0.001 0.000 0.208 170 Q C 2.222 178.126 176.000 -0.161 0.000 0.989 170 Q CA 1.350 57.027 55.803 -0.210 0.000 0.872 170 Q CB -0.339 28.315 28.738 -0.141 0.000 0.909 170 Q HN 0.432 nan 8.270 nan 0.000 0.420 171 I N -0.025 120.456 120.570 -0.149 0.000 2.353 171 I HA -0.235 3.935 4.170 0.001 0.000 0.248 171 I C 2.093 178.162 176.117 -0.079 0.000 1.119 171 I CA 0.946 62.174 61.300 -0.119 0.000 1.417 171 I CB -0.089 37.795 38.000 -0.193 0.000 1.078 171 I HN 0.126 nan 8.210 nan 0.000 0.421 172 K N 0.169 120.513 120.400 -0.093 0.000 2.103 172 K HA -0.072 4.249 4.320 0.001 0.000 0.204 172 K C 2.022 178.591 176.600 -0.052 0.000 1.052 172 K CA 1.719 57.968 56.287 -0.062 0.000 0.945 172 K CB -0.112 32.349 32.500 -0.064 0.000 0.722 172 K HN 0.305 nan 8.250 nan 0.000 0.443 173 T N -0.169 114.315 114.554 -0.117 0.000 2.852 173 T HA -0.023 4.328 4.350 0.001 0.000 0.256 173 T C 0.242 174.986 174.700 0.072 0.000 1.038 173 T CA 0.879 62.899 62.100 -0.133 0.000 1.141 173 T CB 0.005 68.608 68.868 -0.442 0.000 0.869 173 T HN 0.169 nan 8.240 nan 0.000 0.439 174 H N -0.110 118.959 119.070 -0.003 0.000 2.808 174 H HA 0.331 4.888 4.556 0.001 0.000 0.268 174 H C -2.383 172.969 175.328 0.039 0.000 1.306 174 H CA -2.953 53.107 56.048 0.021 0.000 1.565 174 H CB 0.753 30.525 29.762 0.016 0.000 1.632 174 H HN 0.047 nan 8.280 nan 0.000 0.525 175 P HA -0.209 nan 4.420 nan 0.000 0.217 175 P C 0.617 177.932 177.300 0.026 0.000 1.158 175 P CA 1.595 64.761 63.100 0.110 0.000 0.887 175 P CB 0.082 31.927 31.700 0.242 0.000 0.792 176 Y N -0.985 119.288 120.300 -0.045 0.000 2.581 176 Y HA 0.229 4.780 4.550 0.001 0.000 0.346 176 Y C 1.190 177.065 175.900 -0.041 0.000 1.147 176 Y CA -0.003 58.045 58.100 -0.087 0.000 1.353 176 Y CB -0.784 37.627 38.460 -0.080 0.000 1.187 176 Y HN -0.127 nan 8.280 nan 0.000 0.505 177 S N 0.118 115.862 115.700 0.073 0.000 2.616 177 S HA 0.371 4.842 4.470 0.001 0.000 0.277 177 S C 1.020 175.659 174.600 0.066 0.000 1.234 177 S CA -0.678 57.571 58.200 0.080 0.000 1.028 177 S CB 0.781 64.043 63.200 0.104 0.000 0.988 177 S HN 0.509 nan 8.310 nan 0.000 0.522 178 R N 1.870 122.415 120.500 0.074 0.000 2.466 178 R HA 0.261 4.602 4.340 0.001 0.000 0.279 178 R C 0.739 177.075 176.300 0.061 0.000 0.976 178 R CA -0.018 56.134 56.100 0.087 0.000 1.081 178 R CB 0.289 30.638 30.300 0.081 0.000 1.215 178 R HN 0.502 nan 8.270 nan 0.000 0.546 179 R N -0.009 120.522 120.500 0.051 0.000 2.437 179 R HA 0.153 4.494 4.340 0.001 0.000 0.257 179 R C -0.005 176.308 176.300 0.022 0.000 0.927 179 R CA -0.355 55.761 56.100 0.026 0.000 1.078 179 R CB 0.382 30.695 30.300 0.021 0.000 1.161 179 R HN -0.058 nan 8.270 nan 0.000 0.529 180 L N 2.226 123.481 121.223 0.053 0.000 2.679 180 L HA 0.118 4.458 4.340 0.001 0.000 0.241 180 L C -0.317 176.601 176.870 0.079 0.000 1.441 180 L CA 0.887 55.775 54.840 0.079 0.000 1.181 180 L CB -0.659 41.477 42.059 0.128 0.000 1.451 180 L HN 0.109 nan 8.230 nan 0.000 0.446 181 I N -0.058 120.502 120.570 -0.016 0.000 2.562 181 I HA 0.398 4.569 4.170 0.001 0.000 0.301 181 I C -0.489 175.500 176.117 -0.213 0.000 1.003 181 I CA -0.831 60.407 61.300 -0.103 0.000 1.127 181 I CB 2.158 40.107 38.000 -0.084 0.000 1.304 181 I HN -0.251 nan 8.210 nan 0.000 0.446 182 V N 3.974 123.615 119.914 -0.454 0.000 2.540 182 V HA 0.408 4.529 4.120 0.001 0.000 0.302 182 V C -0.320 175.617 176.094 -0.261 0.000 1.035 182 V CA -0.457 61.561 62.300 -0.471 0.000 0.873 182 V CB 1.898 33.172 31.823 -0.914 0.000 0.992 182 V HN 0.737 nan 8.190 nan 0.000 0.428 183 S N 2.747 118.427 115.700 -0.032 0.000 2.502 183 S HA 0.697 5.168 4.470 0.001 0.000 0.304 183 S C 0.580 175.429 174.600 0.416 0.000 1.097 183 S CA 0.172 58.479 58.200 0.178 0.000 1.045 183 S CB 1.756 65.020 63.200 0.106 0.000 1.019 183 S HN 0.990 nan 8.310 nan 0.000 0.481 184 A N 4.657 127.794 122.820 0.529 0.000 2.308 184 A HA 0.241 4.562 4.320 0.001 0.000 0.217 184 A C 0.367 178.181 177.584 0.384 0.000 1.216 184 A CA -0.485 51.838 52.037 0.477 0.000 0.864 184 A CB -0.002 19.196 19.000 0.330 0.000 0.902 184 A HN 0.846 nan 8.150 nan 0.000 0.499 185 W N 2.111 123.598 121.300 0.312 0.000 2.507 185 W HA 0.255 4.916 4.660 0.001 0.000 0.334 185 W C -0.700 176.016 176.519 0.328 0.000 1.165 185 W CA -0.431 57.055 57.345 0.236 0.000 1.460 185 W CB 0.319 29.894 29.460 0.191 0.000 1.404 185 W HN 0.243 nan 8.180 nan 0.000 0.435 186 N N 7.214 125.709 118.700 -0.342 0.000 2.476 186 N HA 0.239 4.980 4.740 0.001 0.000 0.257 186 N C -1.890 173.426 175.510 -0.324 0.000 0.970 186 N CA -2.092 50.834 53.050 -0.206 0.000 0.938 186 N CB 1.890 40.009 38.487 -0.614 0.000 1.144 186 N HN 0.054 nan 8.380 nan 0.000 0.500 187 P HA -0.201 nan 4.420 nan 0.000 0.214 187 P C 0.894 178.139 177.300 -0.091 0.000 1.169 187 P CA 1.862 64.940 63.100 -0.037 0.000 0.908 187 P CB 0.266 32.027 31.700 0.102 0.000 0.791 188 E N -0.735 119.416 120.200 -0.082 0.000 2.077 188 E HA -0.217 4.134 4.350 0.001 0.000 0.193 188 E C 1.313 177.830 176.600 -0.139 0.000 0.989 188 E CA 1.435 57.782 56.400 -0.088 0.000 0.800 188 E CB -1.037 28.619 29.700 -0.073 0.000 0.746 188 E HN 0.238 nan 8.360 nan 0.000 0.452 189 D N 1.386 121.656 120.400 -0.216 0.000 2.178 189 D HA -0.124 4.517 4.640 0.001 0.000 0.202 189 D C 2.301 178.450 176.300 -0.252 0.000 0.974 189 D CA 1.661 55.511 54.000 -0.249 0.000 0.841 189 D CB -0.209 40.389 40.800 -0.336 0.000 0.953 189 D HN 0.336 nan 8.370 nan 0.000 0.478 190 V N -0.522 119.209 119.914 -0.305 0.000 2.720 190 V HA -0.055 4.066 4.120 0.001 0.000 0.256 190 V C -0.633 175.387 176.094 -0.123 0.000 1.082 190 V CA 1.010 63.134 62.300 -0.295 0.000 1.101 190 V CB -1.998 29.588 31.823 -0.396 0.000 0.693 190 V HN 0.142 nan 8.190 nan 0.000 0.479 191 P HA 0.048 nan 4.420 nan 0.000 0.251 191 P C 1.503 178.784 177.300 -0.031 0.000 1.223 191 P CA 1.486 64.572 63.100 -0.023 0.000 0.796 191 P CB 0.284 31.980 31.700 -0.006 0.000 1.068 192 T N -3.024 111.493 114.554 -0.062 0.000 2.818 192 T HA 0.105 4.456 4.350 0.001 0.000 0.246 192 T C 1.244 175.914 174.700 -0.051 0.000 1.036 192 T CA -0.004 62.064 62.100 -0.053 0.000 1.160 192 T CB -1.088 67.735 68.868 -0.075 0.000 0.869 192 T HN -0.135 nan 8.240 nan 0.000 0.419 193 M N 1.804 121.347 119.600 -0.094 0.000 2.175 193 M HA 0.090 4.571 4.480 0.001 0.000 0.355 193 M C 1.654 177.926 176.300 -0.046 0.000 1.102 193 M CA 0.158 55.398 55.300 -0.099 0.000 0.886 193 M CB 0.282 32.781 32.600 -0.169 0.000 1.730 193 M HN 0.548 nan 8.290 nan 0.000 0.475 194 A N 4.883 127.665 122.820 -0.064 0.000 1.821 194 A HA 0.042 4.363 4.320 0.001 0.000 0.215 194 A C 0.839 178.367 177.584 -0.093 0.000 1.216 194 A CA 1.075 53.096 52.037 -0.026 0.000 0.615 194 A CB -0.149 18.790 19.000 -0.102 0.000 0.862 194 A HN 0.732 nan 8.150 nan 0.000 0.450 195 L N 1.589 122.628 121.223 -0.307 0.000 2.276 195 L HA 0.315 4.655 4.340 0.001 0.000 0.286 195 L C -2.300 174.494 176.870 -0.128 0.000 1.024 195 L CA -2.499 52.236 54.840 -0.174 0.000 0.826 195 L CB 1.782 43.684 42.059 -0.262 0.000 1.211 195 L HN 0.259 nan 8.230 nan 0.000 0.422 196 P HA 0.101 nan 4.420 nan 0.000 0.264 196 P C -2.588 174.757 177.300 0.075 0.000 1.193 196 P CA -1.034 62.025 63.100 -0.068 0.000 0.763 196 P CB -0.077 31.644 31.700 0.034 0.000 0.810 197 P HA 0.002 nan 4.420 nan 0.000 0.261 197 P C 0.742 178.231 177.300 0.314 0.000 1.183 197 P CA 0.157 63.321 63.100 0.107 0.000 0.761 197 P CB 0.089 31.823 31.700 0.057 0.000 0.785 198 C N 1.675 121.095 119.300 0.201 0.000 2.457 198 C HA -0.085 4.375 4.460 0.001 0.000 0.278 198 C C 1.134 176.124 174.990 0.001 0.000 1.309 198 C CA 0.717 59.772 59.018 0.061 0.000 1.735 198 C CB -1.680 25.995 27.740 -0.108 0.000 1.992 198 C HN 0.662 nan 8.230 nan 0.000 0.493 199 H N 0.494 119.872 119.070 0.513 0.000 2.565 199 H HA 0.175 4.732 4.556 0.001 0.000 0.231 199 H C 1.285 176.895 175.328 0.470 0.000 1.692 199 H CA -0.235 56.043 56.048 0.384 0.000 1.269 199 H CB 0.052 30.017 29.762 0.338 0.000 1.615 199 H HN 0.146 nan 8.280 nan 0.000 0.554 200 T N 1.030 115.872 114.554 0.479 0.000 2.624 200 T HA -0.234 4.117 4.350 0.001 0.000 0.266 200 T C 0.508 175.496 174.700 0.480 0.000 1.050 200 T CA 1.410 63.813 62.100 0.505 0.000 1.163 200 T CB -0.029 69.076 68.868 0.396 0.000 0.861 200 T HN 0.243 nan 8.240 nan 0.000 0.443 201 L N 0.350 121.821 121.223 0.414 0.000 2.472 201 L HA 0.538 4.878 4.340 0.001 0.000 0.260 201 L C -1.959 175.098 176.870 0.311 0.000 0.963 201 L CA -1.088 53.933 54.840 0.303 0.000 0.829 201 L CB 1.789 43.962 42.059 0.191 0.000 1.348 201 L HN 0.321 nan 8.230 nan 0.000 0.408 202 Y N 1.049 121.345 120.300 -0.007 0.000 2.562 202 Y HA 0.750 5.301 4.550 0.001 0.000 0.345 202 Y C -1.173 174.623 175.900 -0.173 0.000 1.045 202 Y CA -1.162 56.857 58.100 -0.136 0.000 1.028 202 Y CB 1.415 39.735 38.460 -0.233 0.000 1.297 202 Y HN 0.687 nan 8.280 nan 0.000 0.463 203 Q N 2.340 122.088 119.800 -0.086 0.000 2.304 203 Q HA 0.536 4.877 4.340 0.001 0.000 0.270 203 Q C -1.920 174.015 176.000 -0.109 0.000 1.035 203 Q CA -0.667 55.081 55.803 -0.091 0.000 0.781 203 Q CB 1.548 30.269 28.738 -0.028 0.000 1.261 203 Q HN 0.731 nan 8.270 nan 0.000 0.444 204 F N 2.195 122.193 119.950 0.080 0.000 2.370 204 F HA 0.458 4.986 4.527 0.001 0.000 0.319 204 F C -0.319 175.569 175.800 0.147 0.000 1.129 204 F CA -0.204 57.859 58.000 0.104 0.000 1.109 204 F CB 0.751 39.789 39.000 0.063 0.000 1.262 204 F HN 0.497 nan 8.300 nan 0.000 0.534 205 Y N 0.203 120.602 120.300 0.164 0.000 2.482 205 Y HA 0.601 5.152 4.550 0.001 0.000 0.334 205 Y C -1.843 174.039 175.900 -0.030 0.000 1.091 205 Y CA -1.044 57.074 58.100 0.030 0.000 1.027 205 Y CB 1.249 39.704 38.460 -0.008 0.000 1.306 205 Y HN 0.351 nan 8.280 nan 0.000 0.446 206 V N 6.275 125.895 119.914 -0.491 0.000 2.630 206 V HA 0.541 4.662 4.120 0.001 0.000 0.305 206 V C -1.143 174.446 176.094 -0.841 0.000 1.046 206 V CA -0.742 61.259 62.300 -0.498 0.000 0.934 206 V CB 1.878 33.441 31.823 -0.434 0.000 1.003 206 V HN 0.844 nan 8.190 nan 0.000 0.451 207 N N 1.492 119.945 118.700 -0.413 0.000 2.493 207 N HA 0.342 5.082 4.740 0.001 0.000 0.279 207 N C -1.451 174.019 175.510 -0.067 0.000 1.082 207 N CA -0.871 52.006 53.050 -0.290 0.000 0.963 207 N CB 1.957 40.409 38.487 -0.058 0.000 1.627 207 N HN 0.502 nan 8.380 nan 0.000 0.499 208 D N 0.893 121.316 120.400 0.039 0.000 2.911 208 D HA -0.154 4.487 4.640 0.001 0.000 0.227 208 D C 1.163 177.496 176.300 0.056 0.000 1.164 208 D CA 2.201 56.247 54.000 0.077 0.000 0.782 208 D CB -1.462 39.374 40.800 0.060 0.000 1.094 208 D HN 1.199 nan 8.370 nan 0.000 0.425 209 G N -1.014 107.814 108.800 0.047 0.000 2.141 209 G HA2 -0.341 3.620 3.960 0.001 0.000 0.242 209 G HA3 -0.341 3.620 3.960 0.001 0.000 0.242 209 G C 0.043 174.956 174.900 0.022 0.000 0.982 209 G CA 0.455 45.578 45.100 0.038 0.000 0.662 209 G HN 0.530 nan 8.290 nan 0.000 0.527 210 K N -0.068 120.340 120.400 0.012 0.000 2.443 210 K HA 0.670 4.991 4.320 0.001 0.000 0.252 210 K C -0.190 176.427 176.600 0.028 0.000 0.933 210 K CA -1.119 55.183 56.287 0.025 0.000 0.792 210 K CB 2.103 34.624 32.500 0.035 0.000 1.185 210 K HN 0.299 nan 8.250 nan 0.000 0.425 211 L N -0.920 120.330 121.223 0.045 0.000 2.325 211 L HA 0.627 4.968 4.340 0.001 0.000 0.279 211 L C -0.200 176.747 176.870 0.127 0.000 1.054 211 L CA -0.203 54.691 54.840 0.090 0.000 0.804 211 L CB 1.655 43.783 42.059 0.116 0.000 1.200 211 L HN 0.383 nan 8.230 nan 0.000 0.436 212 S N 2.514 118.320 115.700 0.177 0.000 2.690 212 S HA 0.851 5.321 4.470 0.001 0.000 0.291 212 S C -0.669 174.033 174.600 0.170 0.000 1.138 212 S CA -0.662 57.630 58.200 0.153 0.000 1.013 212 S CB 1.628 64.902 63.200 0.123 0.000 1.053 212 S HN 0.785 nan 8.310 nan 0.000 0.539 213 L N 1.605 122.895 121.223 0.111 0.000 2.431 213 L HA 0.572 4.913 4.340 0.001 0.000 0.266 213 L C -1.139 175.703 176.870 -0.046 0.000 0.978 213 L CA -0.392 54.464 54.840 0.027 0.000 0.822 213 L CB 1.966 44.047 42.059 0.038 0.000 1.310 213 L HN 0.706 nan 8.230 nan 0.000 0.409 214 Q N 4.040 123.775 119.800 -0.108 0.000 2.342 214 Q HA 0.601 4.942 4.340 0.001 0.000 0.267 214 Q C -2.037 173.873 176.000 -0.149 0.000 1.038 214 Q CA -0.706 54.995 55.803 -0.171 0.000 0.832 214 Q CB 2.315 30.970 28.738 -0.139 0.000 1.323 214 Q HN 0.782 nan 8.270 nan 0.000 0.448 215 L N 4.117 125.202 121.223 -0.230 0.000 2.362 215 L HA 0.477 4.818 4.340 0.001 0.000 0.275 215 L C -1.736 175.071 176.870 -0.104 0.000 0.998 215 L CA -0.964 53.749 54.840 -0.212 0.000 0.820 215 L CB 1.468 43.261 42.059 -0.443 0.000 1.270 215 L HN 0.804 nan 8.230 nan 0.000 0.415 216 Y N 4.321 124.569 120.300 -0.087 0.000 2.353 216 Y HA 0.318 4.869 4.550 0.001 0.000 0.340 216 Y C -0.331 175.581 175.900 0.019 0.000 0.972 216 Y CA -0.199 57.876 58.100 -0.041 0.000 1.157 216 Y CB 1.136 39.583 38.460 -0.022 0.000 1.157 216 Y HN 0.550 nan 8.280 nan 0.000 0.495 217 Q N 6.830 126.354 119.800 -0.460 0.000 2.368 217 Q HA 0.279 4.620 4.340 0.001 0.000 0.263 217 Q C 0.677 176.526 176.000 -0.251 0.000 1.009 217 Q CA -0.732 54.984 55.803 -0.144 0.000 0.818 217 Q CB 0.969 29.714 28.738 0.012 0.000 1.239 217 Q HN 0.973 nan 8.270 nan 0.000 0.464 218 R N 1.414 121.860 120.500 -0.090 0.000 2.092 218 R HA 0.037 4.377 4.340 0.001 0.000 0.231 218 R C 0.636 176.998 176.300 0.103 0.000 1.119 218 R CA 0.838 56.940 56.100 0.004 0.000 0.970 218 R CB 0.046 30.402 30.300 0.094 0.000 0.864 218 R HN 0.310 nan 8.270 nan 0.000 0.440 219 S N -0.602 115.177 115.700 0.131 0.000 2.568 219 S HA 0.739 5.210 4.470 0.001 0.000 0.293 219 S C -1.471 173.198 174.600 0.116 0.000 1.089 219 S CA -0.391 57.916 58.200 0.178 0.000 0.945 219 S CB 2.037 65.385 63.200 0.246 0.000 1.077 219 S HN 0.451 nan 8.310 nan 0.000 0.485 220 A N 2.314 125.094 122.820 -0.066 0.000 2.449 220 A HA 0.584 4.905 4.320 0.001 0.000 0.302 220 A C -1.325 176.053 177.584 -0.344 0.000 1.048 220 A CA -0.617 51.421 52.037 0.002 0.000 0.708 220 A CB 1.520 20.710 19.000 0.316 0.000 1.274 220 A HN 0.748 nan 8.150 nan 0.000 0.410 221 D N 3.176 123.550 120.400 -0.043 0.000 2.468 221 D HA 0.178 4.819 4.640 0.001 0.000 0.218 221 D C 1.203 177.554 176.300 0.084 0.000 1.155 221 D CA -0.405 53.614 54.000 0.031 0.000 0.924 221 D CB 0.285 41.196 40.800 0.186 0.000 1.029 221 D HN 0.361 nan 8.370 nan 0.000 0.515 222 I N 3.244 123.833 120.570 0.031 0.000 2.181 222 I HA -0.318 3.853 4.170 0.001 0.000 0.247 222 I C 1.824 178.102 176.117 0.267 0.000 1.081 222 I CA 1.346 62.703 61.300 0.094 0.000 1.340 222 I CB -0.915 37.065 38.000 -0.032 0.000 1.036 222 I HN 0.419 nan 8.210 nan 0.000 0.417 223 F N 0.862 120.869 119.950 0.096 0.000 2.148 223 F HA 0.027 4.555 4.527 0.001 0.000 0.285 223 F C 2.324 178.186 175.800 0.103 0.000 1.092 223 F CA 1.255 59.326 58.000 0.119 0.000 1.218 223 F CB -0.464 38.537 39.000 0.002 0.000 1.059 223 F HN -0.169 nan 8.300 nan 0.000 0.490 224 L N -0.511 120.602 121.223 -0.184 0.000 2.209 224 L HA 0.114 4.455 4.340 0.001 0.000 0.207 224 L C 2.441 179.230 176.870 -0.135 0.000 1.094 224 L CA 1.158 55.831 54.840 -0.278 0.000 0.790 224 L CB -1.022 40.923 42.059 -0.190 0.000 0.932 224 L HN 0.396 nan 8.230 nan 0.000 0.447 225 G N -1.185 107.618 108.800 0.004 0.000 2.641 225 G HA2 -0.040 3.921 3.960 0.001 0.000 0.207 225 G HA3 -0.040 3.921 3.960 0.001 0.000 0.207 225 G C 1.498 176.512 174.900 0.190 0.000 1.137 225 G CA 0.174 45.307 45.100 0.056 0.000 0.824 225 G HN 0.023 nan 8.290 nan 0.000 0.547 226 V N 2.596 122.671 119.914 0.268 0.000 2.343 226 V HA -0.077 4.044 4.120 0.001 0.000 0.247 226 V C 0.411 176.682 176.094 0.294 0.000 1.051 226 V CA 2.318 64.845 62.300 0.379 0.000 1.036 226 V CB -0.559 31.566 31.823 0.503 0.000 0.654 226 V HN 0.282 nan 8.190 nan 0.000 0.451 227 P HA -0.193 nan 4.420 nan 0.000 0.215 227 P C 1.610 178.969 177.300 0.098 0.000 1.153 227 P CA 1.727 64.805 63.100 -0.036 0.000 0.853 227 P CB -0.134 31.497 31.700 -0.116 0.000 0.788 228 F N 1.074 121.019 119.950 -0.009 0.000 2.113 228 F HA -0.088 4.440 4.527 0.001 0.000 0.297 228 F C 2.285 178.103 175.800 0.031 0.000 1.103 228 F CA 1.565 59.572 58.000 0.012 0.000 1.248 228 F CB -1.566 37.452 39.000 0.030 0.000 0.999 228 F HN -0.072 nan 8.300 nan 0.000 0.475 229 N N 0.159 119.044 118.700 0.309 0.000 2.272 229 N HA -0.199 4.541 4.740 0.001 0.000 0.185 229 N C 1.859 177.445 175.510 0.127 0.000 1.014 229 N CA 1.139 54.334 53.050 0.243 0.000 0.870 229 N CB -0.233 38.456 38.487 0.337 0.000 0.975 229 N HN 0.243 nan 8.380 nan 0.000 0.433 230 I N 0.741 121.368 120.570 0.096 0.000 2.252 230 I HA -0.191 3.980 4.170 0.001 0.000 0.245 230 I C 2.321 178.204 176.117 -0.390 0.000 1.102 230 I CA 0.732 61.966 61.300 -0.110 0.000 1.385 230 I CB -0.099 37.829 38.000 -0.120 0.000 1.064 230 I HN 0.168 nan 8.210 nan 0.000 0.414 231 A N -0.545 122.155 122.820 -0.199 0.000 2.021 231 A HA -0.067 4.253 4.320 0.001 0.000 0.216 231 A C 2.397 179.986 177.584 0.007 0.000 1.163 231 A CA 1.223 53.217 52.037 -0.073 0.000 0.676 231 A CB -0.388 18.697 19.000 0.141 0.000 0.818 231 A HN 0.332 nan 8.150 nan 0.000 0.453 232 S N -0.746 114.890 115.700 -0.106 0.000 2.348 232 S HA -0.154 4.317 4.470 0.001 0.000 0.221 232 S C 1.666 176.013 174.600 -0.421 0.000 1.033 232 S CA 1.589 59.644 58.200 -0.243 0.000 1.010 232 S CB -0.603 62.396 63.200 -0.335 0.000 0.891 232 S HN 0.693 nan 8.310 nan 0.000 0.442 233 Y N 1.134 121.196 120.300 -0.396 0.000 2.561 233 Y HA 0.248 4.799 4.550 0.001 0.000 0.291 233 Y C 2.295 177.827 175.900 -0.613 0.000 1.141 233 Y CA 0.356 58.148 58.100 -0.512 0.000 1.303 233 Y CB -0.281 37.816 38.460 -0.605 0.000 1.015 233 Y HN 0.289 nan 8.280 nan 0.000 0.547 234 A N -0.865 121.606 122.820 -0.582 0.000 2.132 234 A HA 0.042 4.363 4.320 0.001 0.000 0.213 234 A C 1.888 179.604 177.584 0.220 0.000 1.154 234 A CA 0.498 52.320 52.037 -0.358 0.000 0.753 234 A CB -0.421 18.189 19.000 -0.650 0.000 0.826 234 A HN 0.394 nan 8.150 nan 0.000 0.469 235 L N -0.621 120.766 121.223 0.273 0.000 2.084 235 L HA 0.072 4.413 4.340 0.001 0.000 0.202 235 L C 2.139 179.071 176.870 0.102 0.000 1.074 235 L CA 1.821 56.817 54.840 0.260 0.000 0.757 235 L CB -0.713 41.412 42.059 0.111 0.000 0.918 235 L HN 0.301 nan 8.230 nan 0.000 0.444 236 L N -0.427 120.784 121.223 -0.021 0.000 2.021 236 L HA -0.241 4.099 4.340 0.001 0.000 0.215 236 L C 2.247 179.154 176.870 0.061 0.000 1.074 236 L CA 2.732 57.554 54.840 -0.031 0.000 0.760 236 L CB -1.340 40.641 42.059 -0.129 0.000 0.889 236 L HN 0.384 nan 8.230 nan 0.000 0.433 237 T N -1.387 113.216 114.554 0.082 0.000 2.746 237 T HA -0.200 4.150 4.350 0.001 0.000 0.267 237 T C 1.663 176.424 174.700 0.102 0.000 1.039 237 T CA 1.910 64.090 62.100 0.132 0.000 1.142 237 T CB -0.499 68.427 68.868 0.098 0.000 0.866 237 T HN 0.562 nan 8.240 nan 0.000 0.444 238 H N -0.055 119.067 119.070 0.087 0.000 2.462 238 H HA 0.142 4.698 4.556 0.001 0.000 0.292 238 H C 1.889 177.227 175.328 0.017 0.000 1.049 238 H CA 0.509 56.600 56.048 0.071 0.000 1.334 238 H CB -0.214 29.591 29.762 0.071 0.000 1.404 238 H HN 0.089 nan 8.280 nan 0.000 0.544 239 L N -0.208 121.062 121.223 0.080 0.000 1.973 239 L HA -0.131 4.210 4.340 0.001 0.000 0.208 239 L C 2.311 179.144 176.870 -0.060 0.000 1.073 239 L CA 1.180 55.979 54.840 -0.069 0.000 0.746 239 L CB -0.811 41.162 42.059 -0.143 0.000 0.891 239 L HN 0.125 nan 8.230 nan 0.000 0.433 240 V N -0.142 119.745 119.914 -0.046 0.000 2.332 240 V HA -0.315 3.806 4.120 0.001 0.000 0.248 240 V C 2.734 178.807 176.094 -0.035 0.000 1.055 240 V CA 1.575 63.822 62.300 -0.088 0.000 1.038 240 V CB -1.264 30.512 31.823 -0.078 0.000 0.651 240 V HN 0.543 nan 8.190 nan 0.000 0.450 241 A N -0.627 122.214 122.820 0.035 0.000 1.948 241 A HA -0.338 3.983 4.320 0.001 0.000 0.220 241 A C 2.100 179.740 177.584 0.092 0.000 1.177 241 A CA 2.534 54.603 52.037 0.052 0.000 0.636 241 A CB -0.822 18.215 19.000 0.062 0.000 0.815 241 A HN 0.740 nan 8.150 nan 0.000 0.449 242 H N -0.520 118.550 119.070 0.001 0.000 2.299 242 H HA -0.083 4.474 4.556 0.001 0.000 0.302 242 H C 2.054 177.402 175.328 0.032 0.000 1.078 242 H CA 2.053 58.108 56.048 0.012 0.000 1.323 242 H CB -0.182 29.547 29.762 -0.057 0.000 1.381 242 H HN 0.624 nan 8.280 nan 0.000 0.498 243 E N -0.613 119.603 120.200 0.027 0.000 2.047 243 E HA -0.131 4.219 4.350 0.001 0.000 0.191 243 E C 1.657 178.243 176.600 -0.024 0.000 0.987 243 E CA 1.407 57.791 56.400 -0.027 0.000 0.799 243 E CB -0.123 29.515 29.700 -0.104 0.000 0.752 243 E HN 0.562 nan 8.360 nan 0.000 0.449 244 C N 0.674 119.947 119.300 -0.045 0.000 2.511 244 C HA 0.282 4.743 4.460 0.001 0.000 0.277 244 C C 1.339 176.314 174.990 -0.023 0.000 1.451 244 C CA 0.263 59.254 59.018 -0.046 0.000 1.735 244 C CB -1.378 26.320 27.740 -0.069 0.000 1.704 244 C HN 0.661 nan 8.230 nan 0.000 0.571 245 G N 0.500 109.299 108.800 -0.001 0.000 2.298 245 G HA2 -0.183 3.778 3.960 0.001 0.000 0.287 245 G HA3 -0.183 3.778 3.960 0.001 0.000 0.287 245 G C -0.626 174.287 174.900 0.021 0.000 1.075 245 G CA 0.196 45.301 45.100 0.009 0.000 0.960 245 G HN 0.462 nan 8.290 nan 0.000 0.502 246 L N -0.824 120.419 121.223 0.034 0.000 2.333 246 L HA 0.833 5.174 4.340 0.001 0.000 0.263 246 L C 0.189 177.090 176.870 0.050 0.000 1.014 246 L CA -1.163 53.696 54.840 0.031 0.000 0.820 246 L CB 1.554 43.620 42.059 0.012 0.000 1.352 246 L HN 0.161 nan 8.230 nan 0.000 0.421 247 E N 0.542 120.769 120.200 0.045 0.000 2.602 247 E HA 0.396 4.747 4.350 0.001 0.000 0.255 247 E C -1.189 175.430 176.600 0.033 0.000 1.268 247 E CA -0.505 55.925 56.400 0.049 0.000 1.007 247 E CB 1.477 31.204 29.700 0.046 0.000 1.208 247 E HN 0.321 nan 8.360 nan 0.000 0.584 248 V N 0.294 120.217 119.914 0.015 0.000 2.540 248 V HA 0.587 4.708 4.120 0.001 0.000 0.302 248 V C 0.380 176.472 176.094 -0.004 0.000 1.035 248 V CA 0.138 62.418 62.300 -0.034 0.000 0.873 248 V CB 1.440 33.165 31.823 -0.163 0.000 0.992 248 V HN 0.728 nan 8.190 nan 0.000 0.428 249 G N 4.775 113.582 108.800 0.012 0.000 3.374 249 G HA2 0.456 4.417 3.960 0.001 0.000 0.200 249 G HA3 0.456 4.417 3.960 0.001 0.000 0.200 249 G C -0.368 174.561 174.900 0.048 0.000 1.801 249 G CA -0.200 44.924 45.100 0.040 0.000 0.842 249 G HN 0.619 nan 8.290 nan 0.000 0.688 250 E N -1.011 119.231 120.200 0.070 0.000 2.277 250 E HA 0.493 4.843 4.350 0.001 0.000 0.266 250 E C -1.822 174.870 176.600 0.154 0.000 0.901 250 E CA -0.722 55.735 56.400 0.096 0.000 0.782 250 E CB 2.855 32.587 29.700 0.053 0.000 1.228 250 E HN 0.199 nan 8.360 nan 0.000 0.424 251 F N 2.451 122.443 119.950 0.069 0.000 2.415 251 F HA 0.495 5.023 4.527 0.001 0.000 0.348 251 F C -1.224 174.664 175.800 0.147 0.000 1.119 251 F CA -0.852 57.185 58.000 0.061 0.000 1.069 251 F CB 0.432 39.441 39.000 0.015 0.000 1.124 251 F HN 0.281 nan 8.300 nan 0.000 0.472 252 I N 6.172 126.351 120.570 -0.652 0.000 2.378 252 I HA 0.250 4.421 4.170 0.001 0.000 0.291 252 I C -0.847 174.779 176.117 -0.818 0.000 0.992 252 I CA -0.344 60.640 61.300 -0.527 0.000 1.154 252 I CB 1.502 39.323 38.000 -0.299 0.000 1.315 252 I HN 0.617 nan 8.210 nan 0.000 0.448 253 H N 4.696 123.368 119.070 -0.664 0.000 2.685 253 H HA 0.468 5.025 4.556 0.001 0.000 0.307 253 H C -0.898 174.200 175.328 -0.383 0.000 1.017 253 H CA -0.486 55.198 56.048 -0.608 0.000 1.237 253 H CB 0.802 30.335 29.762 -0.381 0.000 1.409 253 H HN 0.569 nan 8.280 nan 0.000 0.488 254 T N 5.224 119.691 114.554 -0.145 0.000 2.875 254 T HA 0.309 4.659 4.350 0.001 0.000 0.284 254 T C -0.810 173.758 174.700 -0.220 0.000 0.995 254 T CA -0.242 61.802 62.100 -0.094 0.000 1.060 254 T CB 0.596 69.460 68.868 -0.007 0.000 0.967 254 T HN 0.275 nan 8.240 nan 0.000 0.476 255 F N -0.210 119.641 119.950 -0.165 0.000 2.620 255 F HA 0.713 5.241 4.527 0.001 0.000 0.320 255 F C 0.949 176.556 175.800 -0.322 0.000 1.069 255 F CA -0.823 57.039 58.000 -0.231 0.000 0.953 255 F CB 1.716 40.651 39.000 -0.108 0.000 1.322 255 F HN 0.688 nan 8.300 nan 0.000 0.479 256 G N -0.846 107.915 108.800 -0.065 0.000 2.694 256 G HA2 0.063 4.024 3.960 0.001 0.000 0.212 256 G HA3 0.063 4.024 3.960 0.001 0.000 0.212 256 G C -0.725 174.299 174.900 0.206 0.000 2.030 256 G CA -0.093 44.984 45.100 -0.037 0.000 0.731 256 G HN 0.499 nan 8.290 nan 0.000 0.795 257 D N 2.171 122.777 120.400 0.343 0.000 2.383 257 D HA 0.430 5.070 4.640 0.001 0.000 0.245 257 D C 0.267 176.645 176.300 0.130 0.000 1.263 257 D CA -0.156 54.030 54.000 0.311 0.000 0.936 257 D CB 0.465 41.432 40.800 0.278 0.000 1.053 257 D HN 0.301 nan 8.370 nan 0.000 0.507 258 A N 5.403 128.202 122.820 -0.035 0.000 2.362 258 A HA 0.364 4.684 4.320 0.001 0.000 0.276 258 A C -0.092 177.375 177.584 -0.195 0.000 1.153 258 A CA -0.411 51.459 52.037 -0.278 0.000 0.813 258 A CB 0.327 18.907 19.000 -0.700 0.000 1.081 258 A HN 0.736 nan 8.150 nan 0.000 0.507 259 H N 1.257 120.244 119.070 -0.139 0.000 2.771 259 H HA 0.539 5.096 4.556 0.001 0.000 0.361 259 H C -1.916 173.333 175.328 -0.132 0.000 1.108 259 H CA -0.935 55.008 56.048 -0.173 0.000 1.201 259 H CB 1.203 30.820 29.762 -0.242 0.000 1.681 259 H HN 0.513 nan 8.280 nan 0.000 0.534 260 L N 3.935 125.193 121.223 0.059 0.000 2.257 260 L HA 0.265 4.606 4.340 0.001 0.000 0.290 260 L C -0.736 176.196 176.870 0.105 0.000 1.044 260 L CA -0.832 54.085 54.840 0.129 0.000 0.810 260 L CB 0.313 42.459 42.059 0.146 0.000 1.193 260 L HN 0.563 nan 8.230 nan 0.000 0.425 261 Y N 2.939 123.419 120.300 0.300 0.000 2.457 261 Y HA -0.057 4.493 4.550 0.001 0.000 0.341 261 Y C 0.944 176.951 175.900 0.177 0.000 1.240 261 Y CA 0.470 58.706 58.100 0.226 0.000 1.437 261 Y CB 1.223 39.883 38.460 0.333 0.000 1.328 261 Y HN 0.376 nan 8.280 nan 0.000 0.588 262 V N 3.040 123.079 119.914 0.208 0.000 2.871 262 V HA -0.178 3.942 4.120 0.001 0.000 0.256 262 V C 1.651 177.803 176.094 0.097 0.000 1.082 262 V CA 1.907 64.305 62.300 0.164 0.000 1.105 262 V CB -0.471 31.421 31.823 0.116 0.000 0.713 262 V HN 0.964 nan 8.190 nan 0.000 0.473 263 N N -0.894 117.812 118.700 0.010 0.000 2.521 263 N HA -0.142 4.598 4.740 0.001 0.000 0.188 263 N C 1.064 176.410 175.510 -0.272 0.000 1.146 263 N CA 1.027 53.995 53.050 -0.136 0.000 0.893 263 N CB -0.392 37.979 38.487 -0.193 0.000 0.975 263 N HN 0.711 nan 8.380 nan 0.000 0.451 264 H N -0.402 118.684 119.070 0.027 0.000 2.586 264 H HA 0.267 4.824 4.556 0.001 0.000 0.273 264 H C 1.814 176.997 175.328 -0.243 0.000 0.997 264 H CA -0.526 55.418 56.048 -0.173 0.000 1.177 264 H CB 0.585 30.281 29.762 -0.109 0.000 1.471 264 H HN -0.009 nan 8.280 nan 0.000 0.538 265 L N 1.098 122.331 121.223 0.016 0.000 2.013 265 L HA -0.241 4.100 4.340 0.001 0.000 0.212 265 L C 1.523 178.372 176.870 -0.035 0.000 1.073 265 L CA 1.951 56.807 54.840 0.028 0.000 0.753 265 L CB -0.511 41.603 42.059 0.092 0.000 0.890 265 L HN 0.469 nan 8.230 nan 0.000 0.432 266 D N -1.232 119.138 120.400 -0.049 0.000 2.224 266 D HA -0.163 4.478 4.640 0.001 0.000 0.205 266 D C 2.098 178.351 176.300 -0.078 0.000 0.965 266 D CA 0.782 54.753 54.000 -0.048 0.000 0.852 266 D CB 0.402 41.182 40.800 -0.033 0.000 0.947 266 D HN 0.421 nan 8.370 nan 0.000 0.494 267 Q N 0.280 119.973 119.800 -0.179 0.000 2.096 267 Q HA -0.033 4.308 4.340 0.001 0.000 0.197 267 Q C 2.028 177.901 176.000 -0.211 0.000 0.964 267 Q CA 0.295 55.955 55.803 -0.237 0.000 0.838 267 Q CB -0.069 28.351 28.738 -0.529 0.000 0.906 267 Q HN 0.164 nan 8.270 nan 0.000 0.444 268 I N 1.118 121.518 120.570 -0.282 0.000 2.208 268 I HA -0.284 3.887 4.170 0.001 0.000 0.245 268 I C 1.402 177.534 176.117 0.024 0.000 1.097 268 I CA 1.657 62.928 61.300 -0.048 0.000 1.363 268 I CB -0.112 37.878 38.000 -0.017 0.000 1.051 268 I HN 0.071 nan 8.210 nan 0.000 0.413 269 K N -0.075 120.321 120.400 -0.007 0.000 2.097 269 K HA -0.220 4.101 4.320 0.001 0.000 0.206 269 K C 2.137 178.759 176.600 0.037 0.000 1.049 269 K CA 1.455 57.749 56.287 0.012 0.000 0.933 269 K CB -0.352 32.147 32.500 -0.003 0.000 0.717 269 K HN 0.427 nan 8.250 nan 0.000 0.442 270 E N 1.636 121.859 120.200 0.038 0.000 2.058 270 E HA -0.279 4.072 4.350 0.001 0.000 0.194 270 E C 2.110 178.764 176.600 0.089 0.000 0.997 270 E CA 1.891 58.322 56.400 0.053 0.000 0.801 270 E CB 0.098 29.831 29.700 0.056 0.000 0.746 270 E HN 0.485 nan 8.360 nan 0.000 0.450 271 Q N -0.296 119.593 119.800 0.148 0.000 2.311 271 Q HA -0.047 4.294 4.340 0.001 0.000 0.203 271 Q C 1.962 178.073 176.000 0.185 0.000 0.954 271 Q CA 0.619 56.544 55.803 0.203 0.000 0.885 271 Q CB -0.060 28.857 28.738 0.297 0.000 0.963 271 Q HN 0.196 nan 8.270 nan 0.000 0.471 272 L N 0.673 121.980 121.223 0.141 0.000 2.465 272 L HA 0.057 4.398 4.340 0.001 0.000 0.224 272 L C 1.340 178.265 176.870 0.091 0.000 1.145 272 L CA 1.050 55.956 54.840 0.111 0.000 0.834 272 L CB -0.588 41.512 42.059 0.069 0.000 0.944 272 L HN 0.304 nan 8.230 nan 0.000 0.451 273 S N -1.017 114.732 115.700 0.081 0.000 2.577 273 S HA 0.160 4.631 4.470 0.001 0.000 0.219 273 S C 0.891 175.540 174.600 0.082 0.000 0.962 273 S CA -0.232 58.006 58.200 0.063 0.000 0.921 273 S CB 0.221 63.442 63.200 0.035 0.000 0.789 273 S HN 0.317 nan 8.310 nan 0.000 0.497 274 R N 1.403 121.985 120.500 0.137 0.000 2.500 274 R HA 0.367 4.707 4.340 0.001 0.000 0.275 274 R C -0.421 176.051 176.300 0.287 0.000 1.051 274 R CA 0.019 56.271 56.100 0.253 0.000 1.088 274 R CB 0.679 31.196 30.300 0.362 0.000 1.063 274 R HN 0.022 nan 8.270 nan 0.000 0.511 275 T N 4.197 118.969 114.554 0.363 0.000 2.743 275 T HA 0.260 4.611 4.350 0.001 0.000 0.292 275 T C -2.319 172.417 174.700 0.061 0.000 0.972 275 T CA -1.605 60.610 62.100 0.191 0.000 0.967 275 T CB 1.357 70.322 68.868 0.162 0.000 0.926 275 T HN 0.306 nan 8.240 nan 0.000 0.459 276 P HA 0.183 nan 4.420 nan 0.000 0.265 276 P C 0.199 177.439 177.300 -0.099 0.000 1.187 276 P CA -0.115 62.950 63.100 -0.059 0.000 0.766 276 P CB 0.710 32.420 31.700 0.017 0.000 0.820 277 R N 3.083 123.483 120.500 -0.166 0.000 2.810 277 R HA 0.537 4.877 4.340 0.001 0.000 0.245 277 R C -2.155 174.110 176.300 -0.059 0.000 1.168 277 R CA -1.894 54.128 56.100 -0.129 0.000 1.096 277 R CB -0.266 29.911 30.300 -0.206 0.000 1.259 277 R HN 0.320 nan 8.270 nan 0.000 0.518 278 P HA 0.043 nan 4.420 nan 0.000 0.272 278 P C -1.122 176.185 177.300 0.011 0.000 1.230 278 P CA 0.036 63.133 63.100 -0.004 0.000 0.788 278 P CB 0.622 32.321 31.700 -0.002 0.000 0.949 279 A N 3.340 126.174 122.820 0.023 0.000 2.386 279 A HA 0.418 4.739 4.320 0.001 0.000 0.248 279 A C -1.968 175.640 177.584 0.040 0.000 1.082 279 A CA -1.023 51.034 52.037 0.032 0.000 0.789 279 A CB -1.069 17.948 19.000 0.028 0.000 1.025 279 A HN 0.433 nan 8.150 nan 0.000 0.490 280 P HA 0.247 nan 4.420 nan 0.000 0.272 280 P C -0.258 177.040 177.300 -0.004 0.000 1.223 280 P CA 0.128 63.240 63.100 0.020 0.000 0.784 280 P CB 0.631 32.300 31.700 -0.052 0.000 0.923 281 T N -0.225 114.307 114.554 -0.036 0.000 2.950 281 T HA 0.616 4.967 4.350 0.001 0.000 0.288 281 T C -0.324 174.286 174.700 -0.150 0.000 1.035 281 T CA -0.897 61.178 62.100 -0.042 0.000 1.028 281 T CB 1.234 70.093 68.868 -0.016 0.000 1.109 281 T HN 0.243 nan 8.240 nan 0.000 0.514 282 L N 1.205 122.305 121.223 -0.205 0.000 2.329 282 L HA 0.516 4.857 4.340 0.001 0.000 0.279 282 L C -0.336 176.407 176.870 -0.212 0.000 1.014 282 L CA -0.443 54.193 54.840 -0.341 0.000 0.814 282 L CB 1.815 43.505 42.059 -0.616 0.000 1.257 282 L HN 0.815 nan 8.230 nan 0.000 0.424 283 Q N 4.741 124.437 119.800 -0.173 0.000 2.331 283 Q HA 0.568 4.909 4.340 0.001 0.000 0.267 283 Q C -1.813 174.106 176.000 -0.135 0.000 1.006 283 Q CA -0.610 55.123 55.803 -0.117 0.000 0.818 283 Q CB 1.438 30.125 28.738 -0.085 0.000 1.276 283 Q HN 0.680 nan 8.270 nan 0.000 0.450 284 L N 2.476 123.609 121.223 -0.150 0.000 2.322 284 L HA 0.447 4.788 4.340 0.001 0.000 0.269 284 L C 0.390 177.154 176.870 -0.176 0.000 1.012 284 L CA -1.072 53.651 54.840 -0.196 0.000 0.815 284 L CB 1.491 43.314 42.059 -0.392 0.000 1.295 284 L HN 0.659 nan 8.230 nan 0.000 0.438 285 N N 2.205 120.777 118.700 -0.213 0.000 2.447 285 N HA 0.045 4.785 4.740 0.001 0.000 0.263 285 N C -2.099 173.414 175.510 0.006 0.000 1.226 285 N CA -0.828 52.124 53.050 -0.164 0.000 0.906 285 N CB 1.463 39.742 38.487 -0.346 0.000 1.060 285 N HN 0.313 nan 8.380 nan 0.000 0.468 286 P HA 0.195 nan 4.420 nan 0.000 0.261 286 P C -0.202 177.223 177.300 0.209 0.000 1.268 286 P CA 0.207 63.414 63.100 0.179 0.000 0.833 286 P CB 0.658 32.441 31.700 0.138 0.000 1.231 287 D N -0.400 120.091 120.400 0.151 0.000 2.652 287 D HA 0.012 4.653 4.640 0.001 0.000 0.261 287 D C 0.717 177.190 176.300 0.287 0.000 1.024 287 D CA 0.511 54.623 54.000 0.188 0.000 0.958 287 D CB -0.190 40.664 40.800 0.090 0.000 1.113 287 D HN 0.075 nan 8.370 nan 0.000 0.471 288 K N 0.945 121.450 120.400 0.175 0.000 2.378 288 K HA 0.014 4.335 4.320 0.001 0.000 0.288 288 K C -0.078 176.769 176.600 0.411 0.000 1.057 288 K CA 0.237 56.667 56.287 0.238 0.000 0.971 288 K CB 0.293 32.802 32.500 0.014 0.000 0.975 288 K HN 0.040 nan 8.250 nan 0.000 0.475 289 H N 0.773 120.018 119.070 0.292 0.000 2.986 289 H HA 0.094 4.651 4.556 0.001 0.000 0.267 289 H C -0.754 174.638 175.328 0.107 0.000 1.072 289 H CA -0.249 55.897 56.048 0.163 0.000 1.202 289 H CB 0.591 30.320 29.762 -0.054 0.000 1.535 289 H HN 0.526 nan 8.280 nan 0.000 0.522 290 D N 1.283 121.837 120.400 0.256 0.000 2.411 290 D HA 0.028 4.668 4.640 0.001 0.000 0.225 290 D C 1.406 177.746 176.300 0.068 0.000 1.156 290 D CA -0.315 53.772 54.000 0.145 0.000 0.874 290 D CB 0.425 41.342 40.800 0.195 0.000 1.034 290 D HN 0.423 nan 8.370 nan 0.000 0.502 291 I N 0.152 120.537 120.570 -0.309 0.000 2.756 291 I HA -0.088 4.083 4.170 0.001 0.000 0.262 291 I C 1.236 177.205 176.117 -0.248 0.000 1.225 291 I CA 0.719 61.565 61.300 -0.756 0.000 1.472 291 I CB -0.337 37.163 38.000 -0.833 0.000 1.094 291 I HN 0.069 nan 8.210 nan 0.000 0.454 292 F N 1.457 121.411 119.950 0.006 0.000 2.407 292 F HA -0.016 4.512 4.527 0.001 0.000 0.299 292 F C 1.338 177.186 175.800 0.081 0.000 1.097 292 F CA 0.934 58.991 58.000 0.095 0.000 1.422 292 F CB -0.368 38.666 39.000 0.056 0.000 1.067 292 F HN 0.141 nan 8.300 nan 0.000 0.539 293 D N -0.687 119.875 120.400 0.270 0.000 2.738 293 D HA 0.077 4.718 4.640 0.001 0.000 0.246 293 D C -0.386 176.123 176.300 0.349 0.000 1.270 293 D CA 0.109 54.220 54.000 0.186 0.000 0.833 293 D CB -0.062 40.831 40.800 0.155 0.000 1.040 293 D HN -0.033 nan 8.370 nan 0.000 0.487 294 F N 2.004 122.046 119.950 0.152 0.000 2.397 294 F HA 0.218 4.745 4.527 0.001 0.000 0.331 294 F C 0.924 176.847 175.800 0.206 0.000 1.090 294 F CA -1.264 56.814 58.000 0.130 0.000 1.065 294 F CB 1.165 40.209 39.000 0.073 0.000 1.184 294 F HN -0.100 nan 8.300 nan 0.000 0.499 295 D N 2.072 122.609 120.400 0.229 0.000 2.450 295 D HA 0.214 4.855 4.640 0.001 0.000 0.238 295 D C 1.094 177.426 176.300 0.053 0.000 1.020 295 D CA -0.506 53.603 54.000 0.182 0.000 1.010 295 D CB 1.224 42.114 40.800 0.149 0.000 1.342 295 D HN 0.429 nan 8.370 nan 0.000 0.530 296 M N 1.369 120.989 119.600 0.035 0.000 3.446 296 M HA -0.324 4.156 4.480 0.001 0.000 0.274 296 M C 1.823 178.080 176.300 -0.072 0.000 0.990 296 M CA 3.113 58.390 55.300 -0.039 0.000 1.024 296 M CB -0.892 31.700 32.600 -0.013 0.000 1.308 296 M HN 0.747 nan 8.290 nan 0.000 0.564 297 K N -1.300 119.058 120.400 -0.069 0.000 2.574 297 K HA -0.118 4.203 4.320 0.001 0.000 0.193 297 K C 0.817 177.332 176.600 -0.142 0.000 1.035 297 K CA 1.475 57.708 56.287 -0.090 0.000 0.982 297 K CB -0.423 32.035 32.500 -0.070 0.000 0.795 297 K HN 0.452 nan 8.250 nan 0.000 0.491 298 D N 0.974 121.247 120.400 -0.211 0.000 2.213 298 D HA 0.050 4.691 4.640 0.001 0.000 0.205 298 D C 0.422 176.592 176.300 -0.217 0.000 0.961 298 D CA 0.569 54.352 54.000 -0.361 0.000 0.853 298 D CB 0.135 40.448 40.800 -0.813 0.000 0.967 298 D HN 0.222 nan 8.370 nan 0.000 0.496 299 I N 1.017 121.522 120.570 -0.109 0.000 2.365 299 I HA 0.162 4.332 4.170 0.001 0.000 0.291 299 I C 0.416 176.487 176.117 -0.076 0.000 1.004 299 I CA 0.050 61.309 61.300 -0.068 0.000 1.311 299 I CB 1.199 39.153 38.000 -0.075 0.000 1.401 299 I HN -0.383 nan 8.210 nan 0.000 0.491 300 K N 4.930 125.287 120.400 -0.073 0.000 2.508 300 K HA 0.645 4.966 4.320 0.001 0.000 0.260 300 K C -1.821 174.729 176.600 -0.084 0.000 0.949 300 K CA -0.978 55.278 56.287 -0.052 0.000 0.834 300 K CB 2.611 35.068 32.500 -0.071 0.000 1.365 300 K HN 0.293 nan 8.250 nan 0.000 0.437 301 L N 3.535 124.714 121.223 -0.072 0.000 2.341 301 L HA 0.486 4.827 4.340 0.001 0.000 0.278 301 L C -1.583 175.223 176.870 -0.107 0.000 1.005 301 L CA -0.632 54.087 54.840 -0.203 0.000 0.818 301 L CB 1.253 43.110 42.059 -0.337 0.000 1.259 301 L HN 0.411 nan 8.230 nan 0.000 0.418 302 L N 4.897 126.059 121.223 -0.101 0.000 2.334 302 L HA 0.419 4.760 4.340 0.001 0.000 0.273 302 L C 0.156 177.014 176.870 -0.020 0.000 1.013 302 L CA -0.439 54.374 54.840 -0.045 0.000 0.816 302 L CB 1.579 43.614 42.059 -0.041 0.000 1.278 302 L HN 0.937 nan 8.230 nan 0.000 0.431 303 N N 1.183 119.887 118.700 0.005 0.000 2.770 303 N HA -0.332 4.408 4.740 0.001 0.000 0.283 303 N C -0.904 174.646 175.510 0.066 0.000 1.009 303 N CA 0.419 53.483 53.050 0.023 0.000 0.828 303 N CB -1.130 37.361 38.487 0.007 0.000 0.939 303 N HN 0.485 nan 8.380 nan 0.000 0.580 304 Y N 1.570 121.826 120.300 -0.073 0.000 2.454 304 Y HA 0.359 4.910 4.550 0.001 0.000 0.345 304 Y C -0.509 175.357 175.900 -0.056 0.000 0.970 304 Y CA -1.674 56.378 58.100 -0.081 0.000 1.204 304 Y CB 0.734 39.128 38.460 -0.110 0.000 1.122 304 Y HN 0.354 nan 8.280 nan 0.000 0.514 305 D N 9.316 129.558 120.400 -0.262 0.000 2.432 305 D HA 0.349 4.990 4.640 0.001 0.000 0.265 305 D C -2.911 173.160 176.300 -0.381 0.000 1.160 305 D CA -1.938 51.869 54.000 -0.322 0.000 0.911 305 D CB 1.089 41.801 40.800 -0.146 0.000 1.052 305 D HN 0.270 nan 8.370 nan 0.000 0.508 306 P HA 0.153 nan 4.420 nan 0.000 0.276 306 P C -0.465 176.786 177.300 -0.082 0.000 1.261 306 P CA -0.459 62.416 63.100 -0.374 0.000 0.800 306 P CB 0.868 32.287 31.700 -0.469 0.000 1.066 307 Y N -0.191 120.058 120.300 -0.084 0.000 2.260 307 Y HA 0.274 4.824 4.550 0.001 0.000 0.339 307 Y C -1.499 174.386 175.900 -0.024 0.000 1.317 307 Y CA -2.241 55.841 58.100 -0.031 0.000 1.514 307 Y CB -1.283 37.184 38.460 0.012 0.000 1.382 307 Y HN 0.277 nan 8.280 nan 0.000 0.581 308 P HA 0.246 nan 4.420 nan 0.000 0.274 308 P C -1.248 176.112 177.300 0.100 0.000 1.246 308 P CA -0.353 62.793 63.100 0.076 0.000 0.795 308 P CB 0.512 32.236 31.700 0.040 0.000 1.006 309 A N 1.703 124.575 122.820 0.087 0.000 2.304 309 A HA 0.499 4.819 4.320 0.001 0.000 0.271 309 A C 0.075 177.733 177.584 0.124 0.000 1.091 309 A CA -0.459 51.641 52.037 0.105 0.000 0.812 309 A CB -0.222 18.832 19.000 0.090 0.000 1.056 309 A HN 0.475 nan 8.150 nan 0.000 0.489 310 I N 2.960 123.631 120.570 0.169 0.000 2.620 310 I HA 0.146 4.317 4.170 0.001 0.000 0.280 310 I C -0.051 176.243 176.117 0.294 0.000 1.143 310 I CA -0.747 60.705 61.300 0.252 0.000 1.163 310 I CB 0.285 38.533 38.000 0.413 0.000 1.461 310 I HN 0.623 nan 8.210 nan 0.000 0.530 311 K N 3.658 124.179 120.400 0.201 0.000 2.401 311 K HA 0.655 4.976 4.320 0.001 0.000 0.278 311 K C -0.480 176.276 176.600 0.260 0.000 1.018 311 K CA -0.067 56.334 56.287 0.189 0.000 0.981 311 K CB 1.829 34.402 32.500 0.121 0.000 0.933 311 K HN 0.458 nan 8.250 nan 0.000 0.477 312 A N 3.280 126.292 122.820 0.321 0.000 2.577 312 A HA 0.513 4.833 4.320 0.001 0.000 0.297 312 A C -2.941 174.854 177.584 0.353 0.000 1.060 312 A CA -1.298 50.960 52.037 0.370 0.000 0.697 312 A CB 1.501 20.885 19.000 0.640 0.000 1.281 312 A HN 0.567 nan 8.150 nan 0.000 0.402 313 P HA 0.614 nan 4.420 nan 0.000 0.282 313 P C -0.557 176.845 177.300 0.170 0.000 1.262 313 P CA 0.226 63.399 63.100 0.121 0.000 0.773 313 P CB 1.201 32.917 31.700 0.027 0.000 0.879 314 V N 0.306 120.298 119.914 0.130 0.000 2.776 314 V HA 0.577 4.698 4.120 0.001 0.000 0.245 314 V C -0.863 175.245 176.094 0.023 0.000 1.802 314 V CA -0.153 62.197 62.300 0.084 0.000 0.847 314 V CB 0.721 nan 31.823 nan 0.000 1.304 314 V HN 0.794 nan 8.190 nan 0.000 0.487 315 A N 0.000 122.807 122.820 -0.022 0.000 2.254 315 A HA 0.000 4.321 4.320 0.001 0.000 0.244 315 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 315 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 315 A HN 0.000 nan 8.150 nan 0.000 0.486