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 1i3s_1_B DATA FIRST_RESID 12 DATA SEQUENCE SQTIIRDCQV DKQTRELVYI NKIMNTMLTK PVLMMFNISG PIRSVTRKNN DATA SEQUENCE NLRDRIKSKP DEQFDQLERD YSDXXXXXXX SIKYFKDEHY SVSCQNGSVL DATA SEQUENCE KSKFAKILKS HDYTDKKSIE AYEKYCLPKL VDERNDYYVA VCVLKPGFEN DATA SEQUENCE GSNQVLSFEY NPIGNKVIVP FAHEINDTGL YEYDVVAYVD SVQFDGEQFE DATA SEQUENCE EFVQSLILPS SFKNSEKVLY YNEASKNKSM IYKALEFTTE SSWGKSEKYN DATA SEQUENCE WKIFCNGFIY DKKSKVLYVK LHNVTSALNK NVILNTIK 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.611 174.600 0.018 0.000 1.055 12 S CA 0.000 58.213 58.200 0.021 0.000 1.107 12 S CB 0.000 63.214 63.200 0.023 0.000 0.593 13 Q N 1.571 121.384 119.800 0.023 0.000 2.227 13 Q HA 0.509 4.849 4.340 0.000 0.000 0.245 13 Q C -0.924 175.062 176.000 -0.024 0.000 0.926 13 Q CA 0.009 55.824 55.803 0.021 0.000 0.895 13 Q CB 1.115 29.877 28.738 0.040 0.000 1.230 13 Q HN 0.225 nan 8.270 nan 0.000 0.450 14 T N 3.719 118.247 114.554 -0.043 0.000 2.806 14 T HA 0.448 4.799 4.350 0.000 0.000 0.290 14 T C -0.662 173.971 174.700 -0.112 0.000 0.966 14 T CA -0.307 61.716 62.100 -0.128 0.000 1.060 14 T CB 0.300 69.088 68.868 -0.134 0.000 0.927 14 T HN 0.375 nan 8.240 nan 0.000 0.485 15 I N 3.930 124.409 120.570 -0.151 0.000 2.406 15 I HA 0.478 4.649 4.170 0.000 0.000 0.290 15 I C -0.247 175.813 176.117 -0.095 0.000 0.999 15 I CA -0.463 60.789 61.300 -0.079 0.000 1.124 15 I CB 1.373 39.346 38.000 -0.044 0.000 1.289 15 I HN 0.548 nan 8.210 nan 0.000 0.441 16 I N 5.803 126.367 120.570 -0.011 0.000 2.509 16 I HA 0.572 4.742 4.170 0.000 0.000 0.293 16 I C -0.243 175.928 176.117 0.090 0.000 1.020 16 I CA -0.802 60.514 61.300 0.026 0.000 1.088 16 I CB 1.950 39.976 38.000 0.044 0.000 1.267 16 I HN 0.492 nan 8.210 nan 0.000 0.430 17 R N 4.356 124.919 120.500 0.105 0.000 2.514 17 R HA 0.339 4.680 4.340 0.000 0.000 0.296 17 R C -1.886 174.506 176.300 0.154 0.000 1.012 17 R CA -0.498 55.693 56.100 0.153 0.000 0.897 17 R CB 1.477 31.837 30.300 0.101 0.000 1.184 17 R HN 0.583 nan 8.270 nan 0.000 0.440 18 D N 4.594 125.093 120.400 0.165 0.000 2.549 18 D HA 0.352 4.993 4.640 0.000 0.000 0.251 18 D C -1.318 175.064 176.300 0.137 0.000 1.153 18 D CA -0.183 53.908 54.000 0.151 0.000 0.861 18 D CB 1.384 42.261 40.800 0.128 0.000 1.207 18 D HN 0.516 nan 8.370 nan 0.000 0.543 19 C N 2.520 121.890 119.300 0.117 0.000 2.634 19 C HA 0.410 4.870 4.460 0.000 0.000 0.313 19 C C -0.066 174.935 174.990 0.018 0.000 1.198 19 C CA -0.796 58.271 59.018 0.082 0.000 1.605 19 C CB 1.637 29.438 27.740 0.102 0.000 2.196 19 C HN 0.576 nan 8.230 nan 0.000 0.486 20 Q N 1.170 120.972 119.800 0.004 0.000 2.296 20 Q HA 0.317 4.657 4.340 0.000 0.000 0.263 20 Q C 0.579 176.565 176.000 -0.023 0.000 1.026 20 Q CA 0.066 55.848 55.803 -0.034 0.000 0.912 20 Q CB 0.887 29.613 28.738 -0.020 0.000 1.198 20 Q HN 0.718 nan 8.270 nan 0.000 0.407 21 V N 0.156 120.044 119.914 -0.044 0.000 3.590 21 V HA 0.291 4.411 4.120 0.000 0.000 0.265 21 V C 0.091 176.171 176.094 -0.023 0.000 1.239 21 V CA 0.824 63.109 62.300 -0.024 0.000 1.117 21 V CB -0.680 31.129 31.823 -0.022 0.000 0.818 21 V HN 0.818 nan 8.190 nan 0.000 0.451 22 D N -2.180 118.200 120.400 -0.034 0.000 2.809 22 D HA 0.287 4.927 4.640 0.000 0.000 0.336 22 D C 0.916 177.198 176.300 -0.030 0.000 1.367 22 D CA 0.172 54.157 54.000 -0.024 0.000 0.815 22 D CB 1.204 41.993 40.800 -0.019 0.000 1.381 22 D HN 0.012 nan 8.370 nan 0.000 0.471 23 K N -0.651 119.737 120.400 -0.020 0.000 2.152 23 K HA -0.103 4.217 4.320 0.000 0.000 0.206 23 K C 1.602 178.186 176.600 -0.027 0.000 1.048 23 K CA 2.369 58.645 56.287 -0.018 0.000 0.933 23 K CB -0.972 31.523 32.500 -0.009 0.000 0.721 23 K HN 0.589 nan 8.250 nan 0.000 0.447 24 Q N -0.707 119.071 119.800 -0.036 0.000 2.189 24 Q HA 0.160 4.500 4.340 0.000 0.000 0.223 24 Q C -0.401 175.548 176.000 -0.086 0.000 0.828 24 Q CA 0.071 55.846 55.803 -0.046 0.000 0.967 24 Q CB 0.548 29.271 28.738 -0.025 0.000 1.139 24 Q HN 0.353 nan 8.270 nan 0.000 0.497 25 T N 1.388 115.880 114.554 -0.104 0.000 2.876 25 T HA 0.623 4.973 4.350 0.000 0.000 0.289 25 T C -0.467 174.097 174.700 -0.227 0.000 1.014 25 T CA -0.585 61.414 62.100 -0.167 0.000 0.986 25 T CB 2.274 71.084 68.868 -0.098 0.000 1.021 25 T HN 0.018 nan 8.240 nan 0.000 0.458 26 R N 0.938 121.180 120.500 -0.431 0.000 2.892 26 R HA 0.627 4.968 4.340 0.000 0.000 0.265 26 R C -0.760 175.385 176.300 -0.259 0.000 1.025 26 R CA -0.964 54.887 56.100 -0.415 0.000 0.982 26 R CB 1.968 31.881 30.300 -0.646 0.000 1.185 26 R HN 0.597 nan 8.270 nan 0.000 0.484 27 E N 2.260 122.447 120.200 -0.021 0.000 2.216 27 E HA 0.193 4.543 4.350 0.000 0.000 0.260 27 E C -1.641 175.105 176.600 0.243 0.000 0.880 27 E CA -0.760 55.721 56.400 0.136 0.000 0.765 27 E CB 1.564 31.311 29.700 0.078 0.000 1.174 27 E HN 0.261 nan 8.360 nan 0.000 0.417 28 L N 5.664 127.110 121.223 0.371 0.000 2.265 28 L HA 0.380 4.720 4.340 0.000 0.000 0.289 28 L C -1.479 175.577 176.870 0.309 0.000 1.033 28 L CA -0.476 54.543 54.840 0.298 0.000 0.814 28 L CB 1.395 43.570 42.059 0.194 0.000 1.203 28 L HN 0.321 nan 8.230 nan 0.000 0.423 29 V N 6.264 126.309 119.914 0.220 0.000 2.394 29 V HA 0.326 4.447 4.120 0.000 0.000 0.282 29 V C -1.043 175.191 176.094 0.234 0.000 1.031 29 V CA -0.420 62.003 62.300 0.204 0.000 0.881 29 V CB 1.186 33.075 31.823 0.110 0.000 0.982 29 V HN 0.698 nan 8.190 nan 0.000 0.451 30 Y N 5.981 126.357 120.300 0.126 0.000 2.327 30 Y HA 0.663 5.214 4.550 0.000 0.000 0.325 30 Y C -0.543 175.404 175.900 0.079 0.000 0.999 30 Y CA -0.721 57.407 58.100 0.048 0.000 1.195 30 Y CB 1.407 39.860 38.460 -0.011 0.000 1.132 30 Y HN 0.549 nan 8.280 nan 0.000 0.455 31 I N 5.913 126.381 120.570 -0.170 0.000 2.389 31 I HA 0.366 4.536 4.170 0.000 0.000 0.288 31 I C -0.710 175.259 176.117 -0.247 0.000 0.999 31 I CA -0.582 60.664 61.300 -0.089 0.000 1.129 31 I CB 1.699 39.677 38.000 -0.038 0.000 1.288 31 I HN 0.603 nan 8.210 nan 0.000 0.444 32 N N 3.692 122.320 118.700 -0.120 0.000 2.402 32 N HA 0.515 5.256 4.740 0.000 0.000 0.294 32 N C 0.910 176.418 175.510 -0.005 0.000 1.203 32 N CA -0.110 52.873 53.050 -0.111 0.000 0.838 32 N CB 1.544 40.046 38.487 0.024 0.000 1.306 32 N HN 0.459 nan 8.380 nan 0.000 0.510 33 K N 1.230 121.630 120.400 -0.001 0.000 2.001 33 K HA -0.131 4.189 4.320 0.000 0.000 0.214 33 K C 1.745 178.377 176.600 0.053 0.000 1.050 33 K CA 2.207 58.508 56.287 0.024 0.000 0.934 33 K CB -1.778 30.732 32.500 0.017 0.000 0.718 33 K HN 0.611 nan 8.250 nan 0.000 0.443 34 I N 0.622 121.231 120.570 0.064 0.000 2.065 34 I HA -0.465 3.705 4.170 0.000 0.000 0.236 34 I C 2.887 179.068 176.117 0.105 0.000 1.028 34 I CA 2.595 63.944 61.300 0.082 0.000 1.299 34 I CB -0.619 37.433 38.000 0.086 0.000 1.015 34 I HN 0.376 nan 8.210 nan 0.000 0.396 35 M N 0.440 120.112 119.600 0.121 0.000 2.208 35 M HA -0.340 4.140 4.480 0.000 0.000 0.248 35 M C 2.170 178.625 176.300 0.258 0.000 1.097 35 M CA 2.638 58.066 55.300 0.215 0.000 1.057 35 M CB -1.462 31.292 32.600 0.256 0.000 1.357 35 M HN 0.649 nan 8.290 nan 0.000 0.398 36 N N -0.165 118.628 118.700 0.154 0.000 2.415 36 N HA 0.160 4.900 4.740 0.000 0.000 0.176 36 N C 1.108 176.675 175.510 0.094 0.000 1.042 36 N CA 1.081 54.197 53.050 0.111 0.000 0.902 36 N CB -0.827 37.703 38.487 0.071 0.000 0.986 36 N HN 0.600 nan 8.380 nan 0.000 0.447 37 T N -1.591 113.020 114.554 0.095 0.000 2.802 37 T HA 0.563 4.914 4.350 0.000 0.000 0.305 37 T C 0.831 175.583 174.700 0.088 0.000 1.053 37 T CA 0.500 62.648 62.100 0.079 0.000 1.058 37 T CB -0.310 68.602 68.868 0.074 0.000 0.988 37 T HN 1.005 nan 8.240 nan 0.000 0.539 38 M N 3.451 123.093 119.600 0.069 0.000 2.156 38 M HA 0.581 5.061 4.480 0.000 0.000 0.345 38 M C 0.015 176.361 176.300 0.078 0.000 1.398 38 M CA -0.346 54.994 55.300 0.068 0.000 1.148 38 M CB -1.115 31.515 32.600 0.049 0.000 1.663 38 M HN 0.575 nan 8.290 nan 0.000 0.464 39 L N 4.599 125.880 121.223 0.098 0.000 2.342 39 L HA 0.230 4.570 4.340 0.000 0.000 0.285 39 L C 1.145 178.070 176.870 0.090 0.000 1.095 39 L CA -0.614 54.288 54.840 0.103 0.000 0.843 39 L CB 0.066 42.204 42.059 0.132 0.000 1.201 39 L HN 0.923 nan 8.230 nan 0.000 0.445 40 T N 1.841 116.441 114.554 0.076 0.000 2.985 40 T HA -0.022 4.329 4.350 0.000 0.000 0.266 40 T C 0.586 175.324 174.700 0.063 0.000 1.076 40 T CA 1.079 63.217 62.100 0.063 0.000 1.135 40 T CB 0.001 68.900 68.868 0.052 0.000 0.890 40 T HN 0.627 nan 8.240 nan 0.000 0.480 41 K N 0.347 120.791 120.400 0.073 0.000 2.522 41 K HA 0.548 4.868 4.320 0.000 0.000 0.275 41 K C -3.482 173.176 176.600 0.096 0.000 1.006 41 K CA -2.445 53.881 56.287 0.065 0.000 0.890 41 K CB 0.780 33.301 32.500 0.036 0.000 1.475 41 K HN -0.301 nan 8.250 nan 0.000 0.441 42 P HA 0.008 nan 4.420 nan 0.000 0.266 42 P C -1.022 176.430 177.300 0.253 0.000 1.193 42 P CA -0.300 62.904 63.100 0.173 0.000 0.770 42 P CB 0.502 32.321 31.700 0.198 0.000 0.836 43 V N 3.916 123.958 119.914 0.212 0.000 2.656 43 V HA 0.345 4.466 4.120 0.000 0.000 0.307 43 V C -0.127 175.970 176.094 0.006 0.000 1.051 43 V CA -0.732 61.672 62.300 0.174 0.000 0.893 43 V CB 2.061 33.951 31.823 0.111 0.000 0.999 43 V HN 0.435 nan 8.190 nan 0.000 0.426 44 L N 5.423 126.547 121.223 -0.165 0.000 2.295 44 L HA 0.672 5.013 4.340 0.000 0.000 0.285 44 L C -0.790 175.929 176.870 -0.251 0.000 1.035 44 L CA -0.349 54.197 54.840 -0.490 0.000 0.806 44 L CB 1.521 42.839 42.059 -1.236 0.000 1.214 44 L HN 0.657 nan 8.230 nan 0.000 0.426 45 M N 6.140 125.614 119.600 -0.209 0.000 2.326 45 M HA 0.513 4.993 4.480 0.000 0.000 0.306 45 M C -1.130 175.077 176.300 -0.154 0.000 1.054 45 M CA -0.329 54.939 55.300 -0.055 0.000 0.922 45 M CB 2.503 35.132 32.600 0.049 0.000 1.632 45 M HN 0.532 nan 8.290 nan 0.000 0.436 46 M N 3.903 123.462 119.600 -0.068 0.000 2.446 46 M HA 0.725 5.205 4.480 0.000 0.000 0.294 46 M C -1.437 174.815 176.300 -0.080 0.000 1.158 46 M CA -0.582 54.599 55.300 -0.198 0.000 0.899 46 M CB 2.563 35.111 32.600 -0.086 0.000 1.687 46 M HN 0.688 nan 8.290 nan 0.000 0.455 47 F N -0.714 119.113 119.950 -0.204 0.000 2.741 47 F HA 0.596 5.123 4.527 0.000 0.000 0.311 47 F C -1.420 174.254 175.800 -0.210 0.000 1.149 47 F CA -1.213 56.666 58.000 -0.202 0.000 0.930 47 F CB 0.883 39.694 39.000 -0.316 0.000 1.312 47 F HN 0.390 nan 8.300 nan 0.000 0.450 48 N N 1.406 120.166 118.700 0.100 0.000 2.515 48 N HA 0.632 5.372 4.740 0.000 0.000 0.279 48 N C -1.337 174.180 175.510 0.012 0.000 1.164 48 N CA -0.215 52.836 53.050 0.002 0.000 0.982 48 N CB 2.197 40.660 38.487 -0.041 0.000 1.170 48 N HN 0.842 nan 8.380 nan 0.000 0.474 49 I N -0.131 120.392 120.570 -0.078 0.000 2.722 49 I HA 0.066 4.236 4.170 0.000 0.000 0.295 49 I C 1.006 177.056 176.117 -0.112 0.000 1.161 49 I CA -0.382 60.788 61.300 -0.215 0.000 1.032 49 I CB 1.678 39.446 38.000 -0.386 0.000 1.244 49 I HN 0.562 nan 8.210 nan 0.000 0.421 50 S N 3.771 119.409 115.700 -0.103 0.000 2.607 50 S HA 0.320 4.790 4.470 0.000 0.000 0.224 50 S C 0.498 175.214 174.600 0.193 0.000 0.969 50 S CA 0.397 58.663 58.200 0.110 0.000 0.927 50 S CB -0.243 63.043 63.200 0.144 0.000 0.772 50 S HN 0.886 nan 8.310 nan 0.000 0.533 51 G N 1.101 109.941 108.800 0.067 0.000 2.660 51 G HA2 0.581 4.541 3.960 0.000 0.000 0.290 51 G HA3 0.581 4.541 3.960 0.000 0.000 0.290 51 G C -3.521 171.089 174.900 -0.482 0.000 1.432 51 G CA -1.561 43.501 45.100 -0.062 0.000 0.807 51 G HN 0.039 nan 8.290 nan 0.000 0.485 52 P HA 0.279 nan 4.420 nan 0.000 0.271 52 P C -0.187 177.032 177.300 -0.134 0.000 1.216 52 P CA -0.038 62.692 63.100 -0.617 0.000 0.776 52 P CB 1.367 32.842 31.700 -0.374 0.000 0.881 53 I N 3.870 124.407 120.570 -0.056 0.000 2.441 53 I HA 0.170 4.340 4.170 0.000 0.000 0.287 53 I C 1.915 178.083 176.117 0.086 0.000 1.049 53 I CA -0.254 61.051 61.300 0.009 0.000 1.381 53 I CB 0.849 38.781 38.000 -0.113 0.000 1.409 53 I HN 0.408 nan 8.210 nan 0.000 0.523 54 R N 3.063 123.600 120.500 0.062 0.000 2.404 54 R HA 0.347 4.687 4.340 0.000 0.000 0.237 54 R C 0.222 176.636 176.300 0.189 0.000 0.907 54 R CA -0.161 56.060 56.100 0.201 0.000 1.063 54 R CB 0.743 31.128 30.300 0.141 0.000 1.134 54 R HN 0.507 nan 8.270 nan 0.000 0.529 55 S N 0.013 115.616 115.700 -0.163 0.000 2.558 55 S HA 0.484 4.955 4.470 0.000 0.000 0.277 55 S C -1.648 172.737 174.600 -0.359 0.000 1.143 55 S CA -0.588 57.529 58.200 -0.138 0.000 0.865 55 S CB 2.147 65.368 63.200 0.036 0.000 1.102 55 S HN 0.014 nan 8.310 nan 0.000 0.454 56 V N 2.878 122.633 119.914 -0.266 0.000 2.789 56 V HA 0.868 4.989 4.120 0.000 0.000 0.311 56 V C -0.342 175.696 176.094 -0.094 0.000 1.073 56 V CA -0.426 61.686 62.300 -0.314 0.000 0.921 56 V CB 2.120 33.742 31.823 -0.336 0.000 1.009 56 V HN 1.003 nan 8.190 nan 0.000 0.426 57 T N 2.756 117.198 114.554 -0.187 0.000 2.821 57 T HA 0.544 4.894 4.350 0.000 0.000 0.306 57 T C -0.847 173.802 174.700 -0.085 0.000 1.313 57 T CA -0.921 61.159 62.100 -0.034 0.000 1.012 57 T CB 2.023 70.881 68.868 -0.017 0.000 1.298 57 T HN 0.590 nan 8.240 nan 0.000 0.502 58 R N 0.866 121.385 120.500 0.031 0.000 2.540 58 R HA 0.737 5.077 4.340 0.000 0.000 0.287 58 R C -0.479 175.825 176.300 0.007 0.000 0.980 58 R CA -0.926 55.188 56.100 0.023 0.000 0.966 58 R CB 1.512 31.869 30.300 0.094 0.000 1.106 58 R HN 0.407 nan 8.270 nan 0.000 0.480 59 K N 0.823 121.222 120.400 -0.003 0.000 2.444 59 K HA 0.220 4.540 4.320 0.000 0.000 0.252 59 K C -0.719 175.875 176.600 -0.009 0.000 0.993 59 K CA -1.024 55.261 56.287 -0.004 0.000 0.847 59 K CB 1.906 34.404 32.500 -0.002 0.000 1.340 59 K HN 0.454 nan 8.250 nan 0.000 0.446 60 N N 1.468 120.161 118.700 -0.011 0.000 2.454 60 N HA -0.046 4.695 4.740 0.000 0.000 0.254 60 N C 0.162 175.664 175.510 -0.014 0.000 1.228 60 N CA 0.254 53.294 53.050 -0.017 0.000 0.900 60 N CB 0.623 39.100 38.487 -0.015 0.000 1.089 60 N HN 0.473 nan 8.380 nan 0.000 0.449 61 N N 2.418 121.107 118.700 -0.019 0.000 2.348 61 N HA -0.199 4.542 4.740 0.000 0.000 0.185 61 N C 0.989 176.493 175.510 -0.011 0.000 1.019 61 N CA 0.952 53.996 53.050 -0.011 0.000 0.880 61 N CB -0.443 38.035 38.487 -0.015 0.000 0.965 61 N HN 0.697 nan 8.380 nan 0.000 0.437 62 N N 0.671 119.363 118.700 -0.014 0.000 2.348 62 N HA -0.129 4.612 4.740 0.000 0.000 0.185 62 N C 1.475 176.975 175.510 -0.017 0.000 1.019 62 N CA 0.515 53.556 53.050 -0.015 0.000 0.880 62 N CB -0.666 37.812 38.487 -0.016 0.000 0.965 62 N HN 0.102 nan 8.380 nan 0.000 0.437 63 L N 0.800 122.014 121.223 -0.015 0.000 2.083 63 L HA -0.022 4.318 4.340 0.000 0.000 0.209 63 L C 2.659 179.518 176.870 -0.018 0.000 1.083 63 L CA 1.333 56.162 54.840 -0.019 0.000 0.752 63 L CB -0.751 41.301 42.059 -0.011 0.000 0.899 63 L HN 0.262 nan 8.230 nan 0.000 0.433 64 R N -0.500 119.993 120.500 -0.011 0.000 2.094 64 R HA -0.222 4.118 4.340 0.000 0.000 0.239 64 R C 1.833 178.123 176.300 -0.017 0.000 1.137 64 R CA 2.296 58.389 56.100 -0.011 0.000 0.943 64 R CB -0.298 29.999 30.300 -0.005 0.000 0.850 64 R HN 0.345 nan 8.270 nan 0.000 0.433 65 D N -0.488 119.901 120.400 -0.018 0.000 2.117 65 D HA -0.088 4.553 4.640 0.000 0.000 0.198 65 D C 2.096 178.380 176.300 -0.026 0.000 0.982 65 D CA 1.107 55.095 54.000 -0.020 0.000 0.828 65 D CB -0.082 40.706 40.800 -0.019 0.000 0.967 65 D HN 0.223 nan 8.370 nan 0.000 0.464 66 R N 0.075 120.556 120.500 -0.032 0.000 2.094 66 R HA -0.102 4.238 4.340 0.000 0.000 0.239 66 R C 2.408 178.672 176.300 -0.060 0.000 1.137 66 R CA 1.054 57.126 56.100 -0.046 0.000 0.943 66 R CB -0.350 29.919 30.300 -0.051 0.000 0.850 66 R HN 0.245 nan 8.270 nan 0.000 0.433 67 I N 0.516 121.051 120.570 -0.058 0.000 2.163 67 I HA -0.285 3.885 4.170 0.000 0.000 0.240 67 I C 2.604 178.714 176.117 -0.011 0.000 1.081 67 I CA 1.207 62.468 61.300 -0.065 0.000 1.353 67 I CB -0.335 37.642 38.000 -0.038 0.000 1.054 67 I HN 0.171 nan 8.210 nan 0.000 0.407 68 K N 1.224 121.622 120.400 -0.004 0.000 2.044 68 K HA -0.252 4.069 4.320 0.000 0.000 0.210 68 K C 2.330 178.938 176.600 0.014 0.000 1.049 68 K CA 2.241 58.532 56.287 0.006 0.000 0.927 68 K CB -0.161 32.329 32.500 -0.017 0.000 0.713 68 K HN 0.405 nan 8.250 nan 0.000 0.443 69 S N 0.458 116.156 115.700 -0.004 0.000 2.402 69 S HA -0.188 4.282 4.470 0.000 0.000 0.233 69 S C 1.750 176.361 174.600 0.019 0.000 1.030 69 S CA 1.332 59.528 58.200 -0.006 0.000 1.003 69 S CB -0.224 62.963 63.200 -0.021 0.000 0.813 69 S HN 0.206 nan 8.310 nan 0.000 0.477 70 K N 2.492 122.928 120.400 0.060 0.000 1.973 70 K HA 0.089 4.410 4.320 0.000 0.000 0.212 70 K C -0.527 176.201 176.600 0.213 0.000 1.047 70 K CA 1.417 57.803 56.287 0.165 0.000 0.937 70 K CB -1.608 31.045 32.500 0.256 0.000 0.721 70 K HN 0.332 nan 8.250 nan 0.000 0.440 71 P HA -0.089 nan 4.420 nan 0.000 0.217 71 P C 0.430 177.862 177.300 0.221 0.000 1.150 71 P CA 1.233 64.548 63.100 0.358 0.000 0.832 71 P CB 0.079 31.993 31.700 0.356 0.000 0.787 72 D N -0.265 120.198 120.400 0.105 0.000 2.123 72 D HA -0.169 4.471 4.640 0.000 0.000 0.196 72 D C 1.892 178.194 176.300 0.003 0.000 0.992 72 D CA 1.174 55.198 54.000 0.040 0.000 0.833 72 D CB -0.456 40.328 40.800 -0.026 0.000 0.954 72 D HN 0.303 nan 8.370 nan 0.000 0.455 73 E N 0.066 120.238 120.200 -0.047 0.000 2.077 73 E HA -0.169 4.182 4.350 0.000 0.000 0.193 73 E C 2.188 178.673 176.600 -0.192 0.000 0.989 73 E CA 0.692 57.028 56.400 -0.107 0.000 0.800 73 E CB 0.089 29.726 29.700 -0.104 0.000 0.746 73 E HN 0.225 nan 8.360 nan 0.000 0.452 74 Q N -0.179 119.442 119.800 -0.297 0.000 2.050 74 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 74 Q C 2.030 177.725 176.000 -0.509 0.000 0.980 74 Q CA 1.327 56.820 55.803 -0.518 0.000 0.840 74 Q CB -0.333 27.870 28.738 -0.892 0.000 0.898 74 Q HN 0.337 nan 8.270 nan 0.000 0.424 75 F N 1.304 121.097 119.950 -0.262 0.000 2.407 75 F HA -0.099 4.428 4.527 0.000 0.000 0.299 75 F C 1.814 177.476 175.800 -0.231 0.000 1.097 75 F CA 0.749 58.593 58.000 -0.259 0.000 1.422 75 F CB -0.009 38.866 39.000 -0.209 0.000 1.067 75 F HN 0.045 nan 8.300 nan 0.000 0.539 76 D N -0.143 120.217 120.400 -0.067 0.000 2.178 76 D HA -0.156 4.484 4.640 0.000 0.000 0.202 76 D C 1.963 178.169 176.300 -0.156 0.000 0.974 76 D CA 0.941 54.882 54.000 -0.098 0.000 0.841 76 D CB -0.410 40.333 40.800 -0.095 0.000 0.953 76 D HN 0.364 nan 8.370 nan 0.000 0.478 77 Q N -0.321 119.359 119.800 -0.201 0.000 2.439 77 Q HA -0.005 4.335 4.340 0.000 0.000 0.211 77 Q C 1.802 177.665 176.000 -0.229 0.000 0.978 77 Q CA 0.425 56.099 55.803 -0.214 0.000 0.897 77 Q CB 0.192 28.787 28.738 -0.239 0.000 0.956 77 Q HN 0.357 nan 8.270 nan 0.000 0.483 78 L N -0.385 120.681 121.223 -0.260 0.000 2.515 78 L HA 0.119 4.459 4.340 0.000 0.000 0.223 78 L C 0.522 177.275 176.870 -0.194 0.000 1.079 78 L CA 0.085 54.758 54.840 -0.278 0.000 0.857 78 L CB 0.272 42.045 42.059 -0.477 0.000 1.050 78 L HN 0.104 nan 8.230 nan 0.000 0.476 79 E N 0.917 121.017 120.200 -0.168 0.000 2.314 79 E HA 0.317 4.667 4.350 0.000 0.000 0.262 79 E C -0.235 176.232 176.600 -0.221 0.000 1.093 79 E CA -0.416 55.893 56.400 -0.153 0.000 0.908 79 E CB 0.933 30.563 29.700 -0.117 0.000 1.091 79 E HN 0.075 nan 8.360 nan 0.000 0.425 80 R N 1.812 122.151 120.500 -0.269 0.000 2.639 80 R HA 0.127 4.467 4.340 0.000 0.000 0.273 80 R C -1.185 174.699 176.300 -0.693 0.000 1.732 80 R CA -0.363 55.422 56.100 -0.525 0.000 1.586 80 R CB 0.619 30.690 30.300 -0.381 0.000 1.263 80 R HN 0.429 nan 8.270 nan 0.000 0.615 81 D N 1.342 121.383 120.400 -0.598 0.000 2.313 81 D HA 0.045 4.686 4.640 0.000 0.000 0.239 81 D C -0.376 175.455 176.300 -0.783 0.000 1.142 81 D CA -0.258 53.485 54.000 -0.428 0.000 0.847 81 D CB 0.713 41.425 40.800 -0.147 0.000 1.082 81 D HN 0.403 nan 8.370 nan 0.000 0.480 82 Y N 1.677 121.327 120.300 -1.084 0.000 2.867 82 Y HA 0.124 4.674 4.550 0.000 0.000 0.351 82 Y C 1.251 176.846 175.900 -0.508 0.000 1.046 82 Y CA -0.467 57.013 58.100 -1.034 0.000 1.520 82 Y CB 0.284 37.828 38.460 -1.527 0.000 1.337 82 Y HN 0.206 nan 8.280 nan 0.000 0.525 83 S N 1.899 117.586 115.700 -0.021 0.000 3.988 83 S HA 0.352 4.822 4.470 0.000 0.000 0.180 83 S C 0.458 175.108 174.600 0.084 0.000 1.242 83 S CA 0.808 59.129 58.200 0.202 0.000 0.947 83 S CB -1.186 62.128 63.200 0.189 0.000 1.519 83 S HN 0.739 nan 8.310 nan 0.000 0.439 93 I N 3.419 124.033 120.570 0.072 0.000 2.436 93 I HA 0.429 4.599 4.170 0.000 0.000 0.289 93 I C -0.345 175.786 176.117 0.023 0.000 1.010 93 I CA -0.686 60.630 61.300 0.026 0.000 1.098 93 I CB 1.822 39.834 38.000 0.020 0.000 1.266 93 I HN 0.285 nan 8.210 nan 0.000 0.434 94 K N 6.369 126.750 120.400 -0.032 0.000 2.235 94 K HA 0.511 4.831 4.320 0.000 0.000 0.266 94 K C -1.482 174.991 176.600 -0.212 0.000 0.980 94 K CA -0.745 55.509 56.287 -0.054 0.000 0.849 94 K CB 1.767 34.316 32.500 0.080 0.000 1.098 94 K HN 0.333 nan 8.250 nan 0.000 0.445 95 Y N 1.217 121.340 120.300 -0.295 0.000 2.420 95 Y HA 0.402 4.953 4.550 0.000 0.000 0.334 95 Y C -0.392 175.188 175.900 -0.533 0.000 1.094 95 Y CA -0.724 57.256 58.100 -0.201 0.000 1.126 95 Y CB 1.181 39.561 38.460 -0.133 0.000 1.217 95 Y HN 0.391 nan 8.280 nan 0.000 0.462 96 F N 2.018 122.132 119.950 0.274 0.000 2.828 96 F HA 0.454 4.981 4.527 0.000 0.000 0.355 96 F C -0.355 175.585 175.800 0.235 0.000 1.200 96 F CA -1.092 57.045 58.000 0.227 0.000 1.062 96 F CB 1.092 40.227 39.000 0.226 0.000 1.351 96 F HN 0.243 nan 8.300 nan 0.000 0.504 97 K N 1.275 121.800 120.400 0.208 0.000 2.210 97 K HA 0.763 5.083 4.320 0.000 0.000 0.236 97 K C -1.153 175.316 176.600 -0.219 0.000 1.016 97 K CA -0.992 55.308 56.287 0.022 0.000 0.913 97 K CB 1.787 34.290 32.500 0.006 0.000 1.141 97 K HN 0.577 nan 8.250 nan 0.000 0.462 98 D N -1.240 118.928 120.400 -0.387 0.000 2.764 98 D HA 0.007 4.647 4.640 0.000 0.000 0.293 98 D C 0.085 176.181 176.300 -0.340 0.000 1.287 98 D CA -0.493 53.236 54.000 -0.452 0.000 0.768 98 D CB 0.895 41.154 40.800 -0.902 0.000 1.288 98 D HN 0.513 nan 8.370 nan 0.000 0.426 99 E N -1.074 118.944 120.200 -0.303 0.000 2.049 99 E HA -0.212 4.138 4.350 0.000 0.000 0.198 99 E C 0.494 176.814 176.600 -0.466 0.000 1.007 99 E CA 1.656 57.807 56.400 -0.414 0.000 0.809 99 E CB -0.058 29.297 29.700 -0.575 0.000 0.749 99 E HN 0.466 nan 8.360 nan 0.000 0.450 100 H N -2.474 116.646 119.070 0.084 0.000 2.542 100 H HA 0.185 4.741 4.556 0.000 0.000 0.283 100 H C -1.008 174.531 175.328 0.352 0.000 1.059 100 H CA -0.119 56.081 56.048 0.253 0.000 1.162 100 H CB 0.325 30.319 29.762 0.387 0.000 1.539 100 H HN 0.144 nan 8.280 nan 0.000 0.543 101 Y N -2.188 118.263 120.300 0.252 0.000 2.592 101 Y HA 0.666 5.216 4.550 0.000 0.000 0.334 101 Y C -1.332 174.655 175.900 0.145 0.000 1.136 101 Y CA -1.730 56.453 58.100 0.139 0.000 1.042 101 Y CB 1.248 39.766 38.460 0.098 0.000 1.325 101 Y HN -0.133 nan 8.280 nan 0.000 0.457 102 S N 2.171 118.100 115.700 0.382 0.000 2.575 102 S HA 0.851 5.321 4.470 0.000 0.000 0.278 102 S C -2.062 172.780 174.600 0.404 0.000 1.139 102 S CA -0.442 57.997 58.200 0.399 0.000 0.954 102 S CB 1.197 64.657 63.200 0.435 0.000 1.054 102 S HN 0.784 nan 8.310 nan 0.000 0.483 103 V N 3.535 123.738 119.914 0.480 0.000 2.914 103 V HA 0.892 5.012 4.120 0.000 0.000 0.314 103 V C -0.556 175.764 176.094 0.378 0.000 1.084 103 V CA -0.630 61.856 62.300 0.310 0.000 0.963 103 V CB 2.318 34.361 31.823 0.367 0.000 1.025 103 V HN 1.019 nan 8.190 nan 0.000 0.432 104 S N 1.687 117.467 115.700 0.133 0.000 2.546 104 S HA 0.574 5.044 4.470 0.000 0.000 0.272 104 S C -1.101 173.476 174.600 -0.038 0.000 1.140 104 S CA -0.689 57.483 58.200 -0.046 0.000 0.920 104 S CB 1.413 64.392 63.200 -0.369 0.000 1.083 104 S HN 0.944 nan 8.310 nan 0.000 0.476 105 C N 4.648 123.970 119.300 0.036 0.000 2.351 105 C HA 0.931 5.392 4.460 0.000 0.000 0.326 105 C C -1.174 173.880 174.990 0.107 0.000 1.272 105 C CA 0.187 59.251 59.018 0.075 0.000 1.650 105 C CB 0.578 28.412 27.740 0.156 0.000 2.257 105 C HN 1.036 nan 8.230 nan 0.000 0.505 106 Q N 4.092 123.977 119.800 0.142 0.000 2.578 106 Q HA 0.318 4.658 4.340 0.000 0.000 0.284 106 Q C -1.575 174.428 176.000 0.005 0.000 0.960 106 Q CA -0.475 55.391 55.803 0.104 0.000 0.809 106 Q CB 0.681 29.426 28.738 0.012 0.000 1.462 106 Q HN 0.783 nan 8.270 nan 0.000 0.392 107 N N -0.049 118.524 118.700 -0.213 0.000 2.416 107 N HA 0.259 4.999 4.740 0.000 0.000 0.246 107 N C 1.395 176.811 175.510 -0.157 0.000 1.260 107 N CA 1.135 53.953 53.050 -0.386 0.000 0.897 107 N CB 0.515 38.752 38.487 -0.418 0.000 1.110 107 N HN 0.825 nan 8.380 nan 0.000 0.439 108 G N 0.012 108.740 108.800 -0.120 0.000 2.442 108 G HA2 -0.318 3.642 3.960 0.000 0.000 0.219 108 G HA3 -0.318 3.642 3.960 0.000 0.000 0.219 108 G C 1.521 176.395 174.900 -0.043 0.000 1.141 108 G CA 1.250 46.321 45.100 -0.049 0.000 0.763 108 G HN 0.624 nan 8.290 nan 0.000 0.554 109 S N 0.247 115.907 115.700 -0.068 0.000 2.370 109 S HA -0.112 4.358 4.470 0.000 0.000 0.226 109 S C 2.255 176.839 174.600 -0.026 0.000 1.033 109 S CA 1.466 59.636 58.200 -0.050 0.000 1.011 109 S CB -0.548 62.613 63.200 -0.066 0.000 0.852 109 S HN 0.114 nan 8.310 nan 0.000 0.457 110 V N 1.634 121.528 119.914 -0.032 0.000 2.427 110 V HA -0.059 4.061 4.120 0.000 0.000 0.248 110 V C 2.471 178.585 176.094 0.033 0.000 1.051 110 V CA 1.604 63.901 62.300 -0.004 0.000 1.048 110 V CB -0.814 31.001 31.823 -0.015 0.000 0.666 110 V HN 0.455 nan 8.190 nan 0.000 0.456 111 L N 1.294 122.542 121.223 0.042 0.000 2.017 111 L HA -0.108 4.232 4.340 0.000 0.000 0.208 111 L C 2.626 179.610 176.870 0.190 0.000 1.073 111 L CA 2.821 57.734 54.840 0.121 0.000 0.745 111 L CB -1.119 41.014 42.059 0.123 0.000 0.894 111 L HN 0.316 nan 8.230 nan 0.000 0.432 112 K N -0.932 119.520 120.400 0.086 0.000 2.032 112 K HA -0.151 4.169 4.320 0.000 0.000 0.209 112 K C 2.152 178.795 176.600 0.072 0.000 1.048 112 K CA 1.966 58.273 56.287 0.034 0.000 0.927 112 K CB -1.625 30.857 32.500 -0.031 0.000 0.712 112 K HN 0.570 nan 8.250 nan 0.000 0.441 113 S N 0.927 116.659 115.700 0.054 0.000 2.372 113 S HA -0.147 4.323 4.470 0.000 0.000 0.227 113 S C 1.409 176.057 174.600 0.080 0.000 1.044 113 S CA 1.920 60.151 58.200 0.051 0.000 1.050 113 S CB -0.118 63.101 63.200 0.032 0.000 0.901 113 S HN 0.718 nan 8.310 nan 0.000 0.447 114 K N -0.218 120.245 120.400 0.104 0.000 2.726 114 K HA 0.275 4.595 4.320 0.000 0.000 0.209 114 K C 0.392 177.078 176.600 0.143 0.000 1.082 114 K CA -0.327 56.023 56.287 0.105 0.000 1.081 114 K CB 0.077 32.619 32.500 0.071 0.000 0.830 114 K HN 0.081 nan 8.250 nan 0.000 0.470 115 F N 2.733 122.696 119.950 0.022 0.000 2.037 115 F HA -0.396 4.132 4.527 0.000 0.000 0.296 115 F C 2.347 178.177 175.800 0.049 0.000 1.132 115 F CA 2.384 60.400 58.000 0.028 0.000 1.211 115 F CB -0.448 38.567 39.000 0.025 0.000 0.951 115 F HN 0.222 nan 8.300 nan 0.000 0.503 116 A N -0.430 122.451 122.820 0.101 0.000 1.940 116 A HA -0.189 4.132 4.320 0.000 0.000 0.219 116 A C 2.299 179.875 177.584 -0.013 0.000 1.176 116 A CA 2.861 54.905 52.037 0.012 0.000 0.631 116 A CB -1.405 17.654 19.000 0.099 0.000 0.814 116 A HN 0.490 nan 8.150 nan 0.000 0.446 117 K N 0.111 120.521 120.400 0.016 0.000 2.026 117 K HA 0.011 4.331 4.320 0.000 0.000 0.208 117 K C 1.875 178.482 176.600 0.011 0.000 1.048 117 K CA 1.583 57.880 56.287 0.017 0.000 0.929 117 K CB -1.036 31.483 32.500 0.032 0.000 0.713 117 K HN 0.550 nan 8.250 nan 0.000 0.439 118 I N 0.111 120.685 120.570 0.007 0.000 2.226 118 I HA -0.202 3.968 4.170 0.000 0.000 0.245 118 I C 2.412 178.570 176.117 0.067 0.000 1.100 118 I CA 0.804 62.130 61.300 0.044 0.000 1.374 118 I CB -0.123 37.893 38.000 0.026 0.000 1.057 118 I HN 0.158 nan 8.210 nan 0.000 0.413 119 L N 0.721 121.896 121.223 -0.081 0.000 2.017 119 L HA -0.185 4.156 4.340 0.000 0.000 0.208 119 L C 2.305 179.237 176.870 0.103 0.000 1.073 119 L CA 1.846 56.659 54.840 -0.046 0.000 0.745 119 L CB -0.732 41.160 42.059 -0.278 0.000 0.894 119 L HN 0.094 nan 8.230 nan 0.000 0.432 120 K N -1.389 119.039 120.400 0.047 0.000 2.360 120 K HA -0.107 4.213 4.320 0.000 0.000 0.201 120 K C 2.274 178.890 176.600 0.026 0.000 1.046 120 K CA 1.034 57.350 56.287 0.049 0.000 0.945 120 K CB -0.182 32.330 32.500 0.020 0.000 0.750 120 K HN 0.207 nan 8.250 nan 0.000 0.464 121 S N 0.150 115.852 115.700 0.004 0.000 2.428 121 S HA -0.110 4.360 4.470 0.000 0.000 0.230 121 S C 1.026 175.524 174.600 -0.170 0.000 1.014 121 S CA 0.918 59.057 58.200 -0.101 0.000 0.957 121 S CB -0.058 63.089 63.200 -0.088 0.000 0.784 121 S HN 0.407 nan 8.310 nan 0.000 0.499 122 H N 1.172 120.296 119.070 0.090 0.000 2.505 122 H HA 0.325 4.881 4.556 0.000 0.000 0.289 122 H C -0.383 174.997 175.328 0.087 0.000 1.052 122 H CA 0.199 56.305 56.048 0.096 0.000 1.156 122 H CB 0.218 30.027 29.762 0.079 0.000 1.507 122 H HN 0.249 nan 8.280 nan 0.000 0.548 123 D N -0.273 120.210 120.400 0.137 0.000 2.775 123 D HA -0.275 4.365 4.640 0.000 0.000 0.235 123 D C -0.898 175.480 176.300 0.130 0.000 1.120 123 D CA 0.625 54.683 54.000 0.096 0.000 0.708 123 D CB -1.798 39.046 40.800 0.072 0.000 1.084 123 D HN 0.517 nan 8.370 nan 0.000 0.434 124 Y N -0.007 120.304 120.300 0.019 0.000 2.712 124 Y HA 0.491 5.042 4.550 0.000 0.000 0.328 124 Y C 1.441 177.332 175.900 -0.014 0.000 0.995 124 Y CA 0.536 58.630 58.100 -0.009 0.000 1.283 124 Y CB 0.813 39.240 38.460 -0.056 0.000 1.092 124 Y HN 0.118 nan 8.280 nan 0.000 0.519 125 T N 1.450 115.890 114.554 -0.189 0.000 3.040 125 T HA 0.000 4.350 4.350 0.000 0.000 0.252 125 T C 0.488 175.111 174.700 -0.128 0.000 1.064 125 T CA 0.141 62.174 62.100 -0.111 0.000 1.110 125 T CB -0.174 68.651 68.868 -0.072 0.000 0.921 125 T HN 0.487 nan 8.240 nan 0.000 0.480 126 D N 1.444 121.695 120.400 -0.248 0.000 2.502 126 D HA 0.376 5.016 4.640 0.000 0.000 0.249 126 D C 1.513 177.796 176.300 -0.029 0.000 1.188 126 D CA 0.695 54.611 54.000 -0.140 0.000 0.890 126 D CB 0.865 41.556 40.800 -0.181 0.000 1.140 126 D HN 0.404 nan 8.370 nan 0.000 0.505 127 K N 3.674 124.081 120.400 0.012 0.000 2.025 127 K HA -0.133 4.187 4.320 0.000 0.000 0.207 127 K C 2.301 178.954 176.600 0.088 0.000 1.049 127 K CA 2.118 58.439 56.287 0.056 0.000 0.933 127 K CB -1.401 31.123 32.500 0.040 0.000 0.714 127 K HN 0.544 nan 8.250 nan 0.000 0.438 128 K N 1.080 121.523 120.400 0.072 0.000 2.032 128 K HA -0.121 4.199 4.320 0.000 0.000 0.209 128 K C 2.604 179.289 176.600 0.142 0.000 1.048 128 K CA 2.182 58.520 56.287 0.086 0.000 0.927 128 K CB -1.316 31.223 32.500 0.066 0.000 0.712 128 K HN 0.524 nan 8.250 nan 0.000 0.441 129 S N 0.658 116.467 115.700 0.181 0.000 2.370 129 S HA -0.088 4.382 4.470 0.000 0.000 0.226 129 S C 2.093 177.003 174.600 0.516 0.000 1.033 129 S CA 1.509 59.923 58.200 0.357 0.000 1.011 129 S CB -0.391 63.034 63.200 0.376 0.000 0.852 129 S HN 0.511 nan 8.310 nan 0.000 0.457 130 I N 1.419 122.236 120.570 0.411 0.000 2.226 130 I HA -0.187 3.983 4.170 0.000 0.000 0.245 130 I C 2.513 178.879 176.117 0.415 0.000 1.100 130 I CA 1.241 62.814 61.300 0.455 0.000 1.374 130 I CB -0.449 37.733 38.000 0.302 0.000 1.057 130 I HN 0.327 nan 8.210 nan 0.000 0.413 131 E N 1.077 121.419 120.200 0.237 0.000 2.077 131 E HA -0.198 4.152 4.350 0.000 0.000 0.193 131 E C 2.392 179.008 176.600 0.027 0.000 0.989 131 E CA 1.272 57.737 56.400 0.109 0.000 0.800 131 E CB -0.180 29.551 29.700 0.051 0.000 0.746 131 E HN 0.510 nan 8.360 nan 0.000 0.452 132 A N 0.653 123.508 122.820 0.058 0.000 1.883 132 A HA -0.211 4.109 4.320 0.000 0.000 0.217 132 A C 1.900 179.420 177.584 -0.107 0.000 1.186 132 A CA 1.406 53.401 52.037 -0.069 0.000 0.624 132 A CB -0.918 18.091 19.000 0.017 0.000 0.822 132 A HN 0.281 nan 8.150 nan 0.000 0.444 133 Y N -0.461 119.915 120.300 0.126 0.000 2.224 133 Y HA -0.168 4.383 4.550 0.000 0.000 0.289 133 Y C 2.466 178.330 175.900 -0.061 0.000 1.146 133 Y CA 1.771 59.952 58.100 0.135 0.000 1.182 133 Y CB -0.207 38.441 38.460 0.312 0.000 0.983 133 Y HN 0.510 nan 8.280 nan 0.000 0.524 134 E N 0.432 120.621 120.200 -0.019 0.000 2.204 134 E HA -0.217 4.133 4.350 0.000 0.000 0.194 134 E C 2.150 178.582 176.600 -0.279 0.000 0.989 134 E CA 1.137 57.296 56.400 -0.401 0.000 0.824 134 E CB 0.027 29.540 29.700 -0.312 0.000 0.756 134 E HN 0.372 nan 8.360 nan 0.000 0.477 135 K N -0.864 119.368 120.400 -0.279 0.000 2.168 135 K HA -0.047 4.273 4.320 0.000 0.000 0.201 135 K C 1.161 177.566 176.600 -0.326 0.000 1.049 135 K CA 0.741 56.796 56.287 -0.388 0.000 0.974 135 K CB 0.097 32.217 32.500 -0.634 0.000 0.792 135 K HN 0.223 nan 8.250 nan 0.000 0.463 136 Y N -1.152 119.118 120.300 -0.049 0.000 2.449 136 Y HA 0.069 4.620 4.550 0.000 0.000 0.254 136 Y C 2.093 177.978 175.900 -0.024 0.000 1.140 136 Y CA -0.664 57.414 58.100 -0.036 0.000 1.272 136 Y CB 0.564 38.990 38.460 -0.057 0.000 1.114 136 Y HN 0.209 nan 8.280 nan 0.000 0.525 137 C N -1.118 118.236 119.300 0.089 0.000 2.403 137 C HA 0.109 4.569 4.460 0.000 0.000 0.380 137 C C 2.420 177.441 174.990 0.051 0.000 1.490 137 C CA -0.079 59.004 59.018 0.108 0.000 2.457 137 C CB -0.954 26.918 27.740 0.220 0.000 2.341 137 C HN 0.471 nan 8.230 nan 0.000 0.626 138 L N 2.581 123.778 121.223 -0.044 0.000 2.051 138 L HA -0.056 4.284 4.340 0.000 0.000 0.214 138 L C -0.919 175.910 176.870 -0.069 0.000 1.076 138 L CA 2.598 57.361 54.840 -0.128 0.000 0.758 138 L CB -1.768 40.056 42.059 -0.391 0.000 0.890 138 L HN 0.228 nan 8.230 nan 0.000 0.433 139 P HA -0.193 nan 4.420 nan 0.000 0.216 139 P C 1.384 178.690 177.300 0.009 0.000 1.150 139 P CA 1.438 64.526 63.100 -0.021 0.000 0.843 139 P CB -0.037 31.661 31.700 -0.004 0.000 0.787 140 K N -0.943 119.474 120.400 0.027 0.000 2.288 140 K HA 0.066 4.387 4.320 0.000 0.000 0.201 140 K C 1.615 178.245 176.600 0.050 0.000 1.048 140 K CA 0.892 57.203 56.287 0.040 0.000 0.956 140 K CB -0.403 32.126 32.500 0.048 0.000 0.746 140 K HN 0.299 nan 8.250 nan 0.000 0.461 141 L N 0.411 121.659 121.223 0.042 0.000 2.640 141 L HA 0.144 4.484 4.340 0.000 0.000 0.230 141 L C 0.005 176.904 176.870 0.048 0.000 1.123 141 L CA -0.164 54.704 54.840 0.047 0.000 0.900 141 L CB 0.641 42.721 42.059 0.033 0.000 1.146 141 L HN -0.299 nan 8.230 nan 0.000 0.484 142 V N -0.066 119.866 119.914 0.030 0.000 2.483 142 V HA 0.403 4.523 4.120 0.000 0.000 0.297 142 V C -1.146 174.960 176.094 0.020 0.000 1.027 142 V CA -0.609 61.700 62.300 0.016 0.000 0.855 142 V CB 2.164 33.974 31.823 -0.022 0.000 0.995 142 V HN 0.039 nan 8.190 nan 0.000 0.424 143 D N 3.629 124.041 120.400 0.020 0.000 2.575 143 D HA 0.674 5.314 4.640 0.000 0.000 0.236 143 D C 0.666 176.934 176.300 -0.053 0.000 1.075 143 D CA 0.286 54.287 54.000 0.002 0.000 0.860 143 D CB 2.572 43.401 40.800 0.048 0.000 1.475 143 D HN 0.453 nan 8.370 nan 0.000 0.474 144 E N 2.115 122.283 120.200 -0.052 0.000 2.022 144 E HA -0.005 4.345 4.350 0.000 0.000 0.190 144 E C 2.186 178.728 176.600 -0.097 0.000 0.973 144 E CA 2.223 58.583 56.400 -0.067 0.000 0.816 144 E CB -1.345 28.326 29.700 -0.047 0.000 0.781 144 E HN 0.644 nan 8.360 nan 0.000 0.456 145 R N 0.102 120.552 120.500 -0.084 0.000 2.224 145 R HA -0.169 4.171 4.340 0.000 0.000 0.251 145 R C 1.644 177.841 176.300 -0.171 0.000 1.123 145 R CA 3.022 59.062 56.100 -0.100 0.000 0.944 145 R CB -2.298 27.958 30.300 -0.073 0.000 0.910 145 R HN 1.337 nan 8.270 nan 0.000 0.440 146 N N 0.702 119.231 118.700 -0.284 0.000 2.284 146 N HA 0.445 5.186 4.740 0.000 0.000 0.300 146 N C -1.180 174.030 175.510 -0.500 0.000 1.047 146 N CA 0.021 52.760 53.050 -0.519 0.000 0.821 146 N CB 1.778 39.636 38.487 -1.049 0.000 1.337 146 N HN 0.486 nan 8.380 nan 0.000 0.482 147 D N 0.895 121.067 120.400 -0.381 0.000 2.943 147 D HA 0.171 4.811 4.640 0.000 0.000 0.249 147 D C -0.550 175.609 176.300 -0.236 0.000 1.231 147 D CA -0.221 53.627 54.000 -0.253 0.000 0.979 147 D CB -1.042 39.637 40.800 -0.201 0.000 1.053 147 D HN 0.590 nan 8.370 nan 0.000 0.504 148 Y N 0.409 120.666 120.300 -0.072 0.000 2.709 148 Y HA -0.055 4.495 4.550 0.000 0.000 0.348 148 Y C 0.910 176.762 175.900 -0.081 0.000 1.267 148 Y CA -0.140 57.945 58.100 -0.026 0.000 1.486 148 Y CB 0.404 38.875 38.460 0.018 0.000 1.356 148 Y HN 0.166 nan 8.280 nan 0.000 0.639 149 Y N -0.004 120.387 120.300 0.151 0.000 2.299 149 Y HA 0.415 4.965 4.550 0.000 0.000 0.335 149 Y C -0.048 175.824 175.900 -0.046 0.000 1.287 149 Y CA -0.483 57.631 58.100 0.024 0.000 1.424 149 Y CB 0.680 39.135 38.460 -0.009 0.000 1.326 149 Y HN 0.119 nan 8.280 nan 0.000 0.567 150 V N 1.181 121.134 119.914 0.066 0.000 2.686 150 V HA 0.649 4.769 4.120 0.000 0.000 0.306 150 V C -0.738 175.197 176.094 -0.265 0.000 1.065 150 V CA -1.250 60.975 62.300 -0.124 0.000 0.894 150 V CB 1.610 33.381 31.823 -0.088 0.000 1.004 150 V HN 0.849 nan 8.190 nan 0.000 0.424 151 A N 4.300 126.748 122.820 -0.620 0.000 2.274 151 A HA 0.811 5.131 4.320 0.000 0.000 0.309 151 A C -0.648 176.499 177.584 -0.728 0.000 1.226 151 A CA -0.444 51.124 52.037 -0.780 0.000 0.853 151 A CB 1.108 19.240 19.000 -1.447 0.000 1.146 151 A HN 0.718 nan 8.150 nan 0.000 0.518 152 V N 2.573 122.209 119.914 -0.463 0.000 2.384 152 V HA 0.357 4.477 4.120 0.000 0.000 0.287 152 V C -0.495 175.339 176.094 -0.434 0.000 1.020 152 V CA -0.401 61.633 62.300 -0.443 0.000 0.850 152 V CB 0.903 32.484 31.823 -0.403 0.000 0.987 152 V HN 1.013 nan 8.190 nan 0.000 0.436 153 C N 4.946 124.025 119.300 -0.368 0.000 2.408 153 C HA 0.760 5.220 4.460 0.000 0.000 0.321 153 C C -0.043 174.800 174.990 -0.245 0.000 1.245 153 C CA -0.981 57.905 59.018 -0.221 0.000 1.523 153 C CB 1.192 28.897 27.740 -0.059 0.000 2.178 153 C HN 0.570 nan 8.230 nan 0.000 0.488 154 V N 4.386 124.194 119.914 -0.177 0.000 2.378 154 V HA 0.400 4.520 4.120 0.000 0.000 0.288 154 V C -0.503 175.591 176.094 -0.000 0.000 1.016 154 V CA -0.315 61.922 62.300 -0.105 0.000 0.840 154 V CB 1.251 33.046 31.823 -0.048 0.000 0.994 154 V HN 0.635 nan 8.190 nan 0.000 0.431 155 L N 5.690 126.890 121.223 -0.038 0.000 2.312 155 L HA 0.527 4.868 4.340 0.000 0.000 0.281 155 L C 0.267 177.190 176.870 0.088 0.000 1.070 155 L CA 0.046 54.846 54.840 -0.067 0.000 0.805 155 L CB 0.998 42.922 42.059 -0.225 0.000 1.174 155 L HN 0.566 nan 8.230 nan 0.000 0.434 156 K N 3.588 124.100 120.400 0.185 0.000 2.208 156 K HA 0.554 4.874 4.320 0.000 0.000 0.247 156 K C -2.459 174.303 176.600 0.271 0.000 0.953 156 K CA -1.872 54.545 56.287 0.216 0.000 0.837 156 K CB 1.074 33.699 32.500 0.208 0.000 1.131 156 K HN 0.263 nan 8.250 nan 0.000 0.431 157 P HA -0.102 nan 4.420 nan 0.000 0.263 157 P C 0.486 177.922 177.300 0.227 0.000 1.175 157 P CA 1.276 64.486 63.100 0.184 0.000 0.761 157 P CB 0.413 32.194 31.700 0.134 0.000 0.794 158 G N 2.275 111.134 108.800 0.099 0.000 2.213 158 G HA2 -0.341 3.619 3.960 0.000 0.000 0.226 158 G HA3 -0.341 3.619 3.960 0.000 0.000 0.226 158 G C 0.821 175.450 174.900 -0.451 0.000 0.992 158 G CA 0.081 45.099 45.100 -0.138 0.000 0.632 158 G HN 0.499 nan 8.290 nan 0.000 0.511 159 F N 2.530 122.354 119.950 -0.210 0.000 2.216 159 F HA 0.060 4.587 4.527 0.000 0.000 0.300 159 F C 2.332 178.088 175.800 -0.074 0.000 1.085 159 F CA 2.315 60.269 58.000 -0.077 0.000 1.326 159 F CB 0.065 39.141 39.000 0.127 0.000 1.027 159 F HN 0.351 nan 8.300 nan 0.000 0.497 160 E N -0.232 120.001 120.200 0.055 0.000 2.516 160 E HA -0.071 4.279 4.350 0.000 0.000 0.199 160 E C -0.139 176.403 176.600 -0.097 0.000 1.069 160 E CA 0.372 56.774 56.400 0.003 0.000 0.876 160 E CB -0.841 28.900 29.700 0.069 0.000 0.843 160 E HN 0.482 nan 8.360 nan 0.000 0.530 161 N N 0.645 119.238 118.700 -0.178 0.000 2.479 161 N HA 0.479 5.219 4.740 0.000 0.000 0.285 161 N C 0.110 175.511 175.510 -0.182 0.000 1.075 161 N CA 0.079 53.035 53.050 -0.157 0.000 0.967 161 N CB 1.332 39.725 38.487 -0.156 0.000 1.137 161 N HN 0.250 nan 8.380 nan 0.000 0.472 162 G N 0.210 108.940 108.800 -0.118 0.000 2.549 162 G HA2 -0.192 3.769 3.960 0.000 0.000 0.404 162 G HA3 -0.192 3.769 3.960 0.000 0.000 0.404 162 G C -0.463 174.375 174.900 -0.102 0.000 1.292 162 G CA -0.724 44.313 45.100 -0.105 0.000 0.935 162 G HN 0.436 nan 8.290 nan 0.000 0.512 163 S N 1.084 116.731 115.700 -0.088 0.000 2.711 163 S HA 0.312 4.782 4.470 0.000 0.000 0.247 163 S C 0.359 174.910 174.600 -0.081 0.000 1.079 163 S CA -0.360 57.797 58.200 -0.072 0.000 1.050 163 S CB -0.019 63.154 63.200 -0.044 0.000 0.885 163 S HN 0.547 nan 8.310 nan 0.000 0.498 164 N N 1.805 120.424 118.700 -0.135 0.000 2.644 164 N HA 0.161 4.901 4.740 0.000 0.000 0.313 164 N C -0.673 174.706 175.510 -0.218 0.000 1.863 164 N CA -0.107 52.864 53.050 -0.133 0.000 0.918 164 N CB 0.967 39.391 38.487 -0.104 0.000 1.320 164 N HN 0.222 nan 8.380 nan 0.000 0.490 165 Q N 0.440 120.142 119.800 -0.164 0.000 2.894 165 Q HA 0.302 4.642 4.340 0.000 0.000 0.358 165 Q C -0.589 175.513 176.000 0.170 0.000 1.155 165 Q CA 0.037 55.821 55.803 -0.033 0.000 0.960 165 Q CB 0.469 29.253 28.738 0.077 0.000 1.428 165 Q HN 0.056 nan 8.270 nan 0.000 0.437 166 V N 1.106 121.099 119.914 0.131 0.000 2.567 166 V HA 0.370 4.490 4.120 0.000 0.000 0.298 166 V C -0.648 175.499 176.094 0.088 0.000 1.047 166 V CA -0.706 61.664 62.300 0.116 0.000 0.880 166 V CB 1.786 33.639 31.823 0.051 0.000 1.009 166 V HN 0.367 nan 8.190 nan 0.000 0.429 167 L N 3.226 124.505 121.223 0.092 0.000 2.325 167 L HA 0.698 5.038 4.340 0.000 0.000 0.279 167 L C 0.261 177.041 176.870 -0.149 0.000 1.054 167 L CA -0.152 54.607 54.840 -0.135 0.000 0.804 167 L CB 1.954 43.882 42.059 -0.218 0.000 1.200 167 L HN 0.672 nan 8.230 nan 0.000 0.436 168 S N 2.846 118.335 115.700 -0.352 0.000 2.596 168 S HA 0.603 5.073 4.470 0.000 0.000 0.318 168 S C -0.992 173.399 174.600 -0.348 0.000 1.097 168 S CA -0.513 57.585 58.200 -0.169 0.000 1.080 168 S CB 0.335 63.492 63.200 -0.072 0.000 0.991 168 S HN 0.320 nan 8.310 nan 0.000 0.471 169 F N 3.178 123.139 119.950 0.018 0.000 2.332 169 F HA 0.392 4.920 4.527 0.000 0.000 0.368 169 F C 0.647 176.500 175.800 0.089 0.000 1.110 169 F CA -0.659 57.336 58.000 -0.008 0.000 1.087 169 F CB 1.144 40.139 39.000 -0.007 0.000 1.235 169 F HN 0.561 nan 8.300 nan 0.000 0.470 170 E N 5.129 125.410 120.200 0.135 0.000 2.152 170 E HA 0.244 4.594 4.350 0.000 0.000 0.285 170 E C -1.351 175.356 176.600 0.179 0.000 1.043 170 E CA -0.390 56.086 56.400 0.127 0.000 0.839 170 E CB 0.709 30.430 29.700 0.035 0.000 1.069 170 E HN 0.608 nan 8.360 nan 0.000 0.399 171 Y N 1.515 121.815 120.300 0.000 0.000 2.669 171 Y HA 0.503 5.053 4.550 0.000 0.000 0.335 171 Y C -1.481 174.403 175.900 -0.026 0.000 1.116 171 Y CA -1.672 56.411 58.100 -0.028 0.000 1.081 171 Y CB 0.896 39.327 38.460 -0.049 0.000 1.297 171 Y HN 0.294 nan 8.280 nan 0.000 0.484 172 N N 2.100 120.797 118.700 -0.004 0.000 2.569 172 N HA 0.428 5.168 4.740 0.000 0.000 0.254 172 N C -3.079 172.443 175.510 0.020 0.000 1.004 172 N CA -1.719 51.284 53.050 -0.079 0.000 0.904 172 N CB 1.579 40.052 38.487 -0.023 0.000 1.165 172 N HN 0.313 nan 8.380 nan 0.000 0.513 173 P HA -0.010 nan 4.420 nan 0.000 0.264 173 P C -0.562 176.796 177.300 0.096 0.000 1.183 173 P CA 0.226 63.392 63.100 0.109 0.000 0.763 173 P CB 0.664 32.381 31.700 0.028 0.000 0.807 174 I N 1.897 122.553 120.570 0.143 0.000 2.412 174 I HA 0.331 4.501 4.170 0.000 0.000 0.296 174 I C 1.489 177.683 176.117 0.127 0.000 0.987 174 I CA -0.383 60.999 61.300 0.136 0.000 1.180 174 I CB 0.326 38.443 38.000 0.195 0.000 1.340 174 I HN 0.703 nan 8.210 nan 0.000 0.455 175 G N 5.662 114.518 108.800 0.093 0.000 2.225 175 G HA2 -0.321 3.639 3.960 0.000 0.000 0.267 175 G HA3 -0.321 3.639 3.960 0.000 0.000 0.267 175 G C 0.575 175.516 174.900 0.070 0.000 1.024 175 G CA 0.430 45.578 45.100 0.079 0.000 0.784 175 G HN 0.809 nan 8.290 nan 0.000 0.507 176 N N -1.677 117.059 118.700 0.060 0.000 2.735 176 N HA -0.153 4.587 4.740 0.000 0.000 0.248 176 N C 0.237 175.779 175.510 0.053 0.000 1.083 176 N CA 1.934 55.012 53.050 0.046 0.000 0.703 176 N CB -0.313 38.195 38.487 0.035 0.000 1.005 176 N HN 0.634 nan 8.380 nan 0.000 0.550 177 K N 0.263 120.709 120.400 0.076 0.000 2.221 177 K HA 0.698 5.018 4.320 0.000 0.000 0.243 177 K C 0.009 176.655 176.600 0.077 0.000 0.968 177 K CA -0.693 55.637 56.287 0.071 0.000 0.846 177 K CB 2.542 35.102 32.500 0.100 0.000 1.141 177 K HN -0.105 nan 8.250 nan 0.000 0.434 178 V N 2.780 122.718 119.914 0.040 0.000 2.668 178 V HA 0.415 4.535 4.120 0.000 0.000 0.304 178 V C -0.528 175.547 176.094 -0.032 0.000 1.071 178 V CA -0.773 61.557 62.300 0.051 0.000 0.894 178 V CB 1.929 33.786 31.823 0.056 0.000 1.008 178 V HN 0.593 nan 8.190 nan 0.000 0.425 179 I N 4.820 125.344 120.570 -0.076 0.000 2.336 179 I HA 0.414 4.585 4.170 0.000 0.000 0.292 179 I C -0.345 175.661 176.117 -0.186 0.000 0.991 179 I CA -0.678 60.524 61.300 -0.164 0.000 1.227 179 I CB 1.923 39.782 38.000 -0.235 0.000 1.366 179 I HN 0.293 nan 8.210 nan 0.000 0.466 180 V N 9.036 128.797 119.914 -0.256 0.000 2.348 180 V HA 0.220 4.341 4.120 0.000 0.000 0.270 180 V C -1.877 173.894 176.094 -0.538 0.000 1.037 180 V CA -1.564 60.464 62.300 -0.453 0.000 0.872 180 V CB 0.911 32.363 31.823 -0.619 0.000 1.002 180 V HN 0.589 nan 8.190 nan 0.000 0.464 181 P HA 0.094 nan 4.420 nan 0.000 0.252 181 P C 0.286 177.665 177.300 0.131 0.000 1.694 181 P CA 0.481 63.514 63.100 -0.112 0.000 1.163 181 P CB -0.222 31.375 31.700 -0.172 0.000 1.934 182 F N 0.854 120.908 119.950 0.172 0.000 2.746 182 F HA 0.199 4.726 4.527 0.000 0.000 0.297 182 F C 1.655 177.627 175.800 0.287 0.000 1.113 182 F CA -0.665 57.499 58.000 0.274 0.000 1.367 182 F CB 0.339 39.545 39.000 0.344 0.000 1.111 182 F HN 0.166 nan 8.300 nan 0.000 0.590 183 A N 1.189 124.233 122.820 0.372 0.000 2.566 183 A HA -0.001 4.320 4.320 0.000 0.000 0.245 183 A C -0.291 177.446 177.584 0.256 0.000 1.056 183 A CA 0.366 52.539 52.037 0.227 0.000 0.757 183 A CB -0.462 18.628 19.000 0.149 0.000 0.979 183 A HN 0.431 nan 8.150 nan 0.000 0.508 184 H N 0.823 119.853 119.070 -0.067 0.000 2.517 184 H HA 0.280 4.836 4.556 0.000 0.000 0.346 184 H C 0.204 175.503 175.328 -0.048 0.000 1.222 184 H CA -0.848 55.144 56.048 -0.094 0.000 1.314 184 H CB 1.021 30.636 29.762 -0.246 0.000 1.609 184 H HN 0.853 nan 8.280 nan 0.000 0.571 185 E N 2.107 122.371 120.200 0.106 0.000 2.354 185 E HA 0.096 4.446 4.350 0.000 0.000 0.269 185 E C -0.233 176.470 176.600 0.172 0.000 1.036 185 E CA -0.326 56.138 56.400 0.107 0.000 0.876 185 E CB 1.019 30.751 29.700 0.054 0.000 1.009 185 E HN 0.373 nan 8.360 nan 0.000 0.416 186 I N 2.666 123.345 120.570 0.182 0.000 2.692 186 I HA -0.047 4.123 4.170 0.000 0.000 0.284 186 I C 0.477 176.652 176.117 0.096 0.000 1.159 186 I CA 0.087 61.537 61.300 0.250 0.000 1.423 186 I CB -0.046 38.084 38.000 0.217 0.000 1.380 186 I HN 0.603 nan 8.210 nan 0.000 0.580 187 N N 2.489 121.241 118.700 0.087 0.000 2.405 187 N HA 0.249 4.989 4.740 0.000 0.000 0.285 187 N C -0.162 175.218 175.510 -0.217 0.000 1.262 187 N CA -0.799 52.129 53.050 -0.203 0.000 0.773 187 N CB 0.874 39.245 38.487 -0.195 0.000 1.490 187 N HN 0.344 nan 8.380 nan 0.000 0.486 188 D N -0.619 119.627 120.400 -0.256 0.000 2.149 188 D HA -0.177 4.463 4.640 0.000 0.000 0.198 188 D C 1.430 177.643 176.300 -0.145 0.000 0.990 188 D CA 2.373 56.271 54.000 -0.170 0.000 0.839 188 D CB -0.515 40.194 40.800 -0.151 0.000 0.948 188 D HN 0.835 nan 8.370 nan 0.000 0.460 189 T N -2.552 111.889 114.554 -0.189 0.000 3.072 189 T HA 0.141 4.492 4.350 0.000 0.000 0.266 189 T C 1.766 176.336 174.700 -0.216 0.000 1.127 189 T CA 1.302 63.291 62.100 -0.186 0.000 1.107 189 T CB -0.054 68.694 68.868 -0.200 0.000 0.910 189 T HN 0.260 nan 8.240 nan 0.000 0.513 190 G N 0.926 109.556 108.800 -0.284 0.000 2.189 190 G HA2 -0.222 3.739 3.960 0.000 0.000 0.267 190 G HA3 -0.222 3.739 3.960 0.000 0.000 0.267 190 G C -0.075 174.564 174.900 -0.434 0.000 0.975 190 G CA 0.527 45.480 45.100 -0.245 0.000 0.644 190 G HN 0.661 nan 8.290 nan 0.000 0.537 191 L N -0.410 120.428 121.223 -0.642 0.000 2.346 191 L HA 0.720 5.061 4.340 0.000 0.000 0.276 191 L C -0.519 175.927 176.870 -0.708 0.000 1.006 191 L CA -1.378 53.167 54.840 -0.492 0.000 0.817 191 L CB 1.657 43.586 42.059 -0.217 0.000 1.272 191 L HN 0.097 nan 8.230 nan 0.000 0.421 192 Y N 0.524 120.829 120.300 0.008 0.000 2.425 192 Y HA 0.373 4.923 4.550 0.000 0.000 0.344 192 Y C -0.158 175.721 175.900 -0.035 0.000 0.969 192 Y CA -0.815 57.273 58.100 -0.021 0.000 1.052 192 Y CB 1.814 40.188 38.460 -0.142 0.000 1.215 192 Y HN 0.458 nan 8.280 nan 0.000 0.451 193 E N 2.902 123.172 120.200 0.117 0.000 2.109 193 E HA 0.290 4.641 4.350 0.000 0.000 0.278 193 E C -1.551 175.097 176.600 0.080 0.000 0.954 193 E CA -0.559 55.897 56.400 0.093 0.000 0.779 193 E CB 0.674 30.396 29.700 0.037 0.000 1.093 193 E HN 0.617 nan 8.360 nan 0.000 0.401 194 Y N 2.353 122.682 120.300 0.049 0.000 2.335 194 Y HA 0.287 4.837 4.550 0.000 0.000 0.323 194 Y C 0.281 176.162 175.900 -0.032 0.000 1.224 194 Y CA -0.466 57.636 58.100 0.003 0.000 1.241 194 Y CB 1.162 39.535 38.460 -0.144 0.000 1.235 194 Y HN 0.440 nan 8.280 nan 0.000 0.492 195 D N 1.638 122.113 120.400 0.126 0.000 2.752 195 D HA 0.307 4.947 4.640 0.000 0.000 0.242 195 D C -1.921 174.410 176.300 0.053 0.000 1.295 195 D CA -0.015 54.031 54.000 0.075 0.000 0.846 195 D CB 0.574 41.406 40.800 0.053 0.000 1.454 195 D HN 0.343 nan 8.370 nan 0.000 0.535 196 V N 2.001 121.910 119.914 -0.009 0.000 3.012 196 V HA 0.838 4.959 4.120 0.000 0.000 0.307 196 V C -1.365 174.672 176.094 -0.095 0.000 1.166 196 V CA -0.543 61.733 62.300 -0.039 0.000 0.974 196 V CB 2.200 34.011 31.823 -0.021 0.000 1.040 196 V HN 0.243 nan 8.190 nan 0.000 0.428 197 V N 2.786 122.677 119.914 -0.038 0.000 2.876 197 V HA 1.094 5.214 4.120 0.000 0.000 0.312 197 V C -0.271 175.864 176.094 0.067 0.000 1.085 197 V CA -0.179 62.102 62.300 -0.032 0.000 0.945 197 V CB 1.243 33.047 31.823 -0.031 0.000 1.017 197 V HN 1.923 nan 8.190 nan 0.000 0.428 198 A N 2.914 125.805 122.820 0.119 0.000 2.539 198 A HA 0.863 5.183 4.320 0.000 0.000 0.296 198 A C -1.862 175.840 177.584 0.196 0.000 1.073 198 A CA -0.675 51.459 52.037 0.162 0.000 0.700 198 A CB 1.990 21.100 19.000 0.184 0.000 1.296 198 A HN 1.683 nan 8.150 nan 0.000 0.405 199 Y N 1.546 121.866 120.300 0.032 0.000 2.326 199 Y HA 0.596 5.147 4.550 0.000 0.000 0.329 199 Y C -1.451 174.418 175.900 -0.051 0.000 0.973 199 Y CA -0.745 57.334 58.100 -0.036 0.000 1.162 199 Y CB 1.781 40.238 38.460 -0.006 0.000 1.147 199 Y HN 0.501 nan 8.280 nan 0.000 0.456 200 V N 6.771 126.476 119.914 -0.348 0.000 2.443 200 V HA 0.321 4.442 4.120 0.000 0.000 0.293 200 V C -0.865 175.055 176.094 -0.290 0.000 1.021 200 V CA -0.722 61.473 62.300 -0.174 0.000 0.848 200 V CB 1.489 33.274 31.823 -0.063 0.000 0.998 200 V HN 0.834 nan 8.190 nan 0.000 0.424 201 D N 1.935 122.242 120.400 -0.154 0.000 2.384 201 D HA 0.513 5.153 4.640 0.000 0.000 0.250 201 D C 0.328 176.618 176.300 -0.016 0.000 1.029 201 D CA -0.676 53.252 54.000 -0.122 0.000 0.990 201 D CB 1.608 42.386 40.800 -0.035 0.000 1.175 201 D HN 0.390 nan 8.370 nan 0.000 0.532 202 S N -1.951 113.752 115.700 0.005 0.000 3.749 202 S HA -0.038 4.432 4.470 0.000 0.000 0.348 202 S C 0.007 174.643 174.600 0.060 0.000 1.045 202 S CA 0.652 58.873 58.200 0.034 0.000 1.051 202 S CB -2.227 60.984 63.200 0.020 0.000 0.898 202 S HN 0.947 nan 8.310 nan 0.000 0.472 203 V N -1.774 118.206 119.914 0.110 0.000 3.126 203 V HA 0.776 4.896 4.120 0.000 0.000 0.314 203 V C -0.059 176.155 176.094 0.201 0.000 1.138 203 V CA -1.073 61.304 62.300 0.128 0.000 1.034 203 V CB 1.994 33.880 31.823 0.105 0.000 1.075 203 V HN 0.307 nan 8.190 nan 0.000 0.442 204 Q N 0.585 120.435 119.800 0.084 0.000 2.274 204 Q HA 0.488 4.829 4.340 0.000 0.000 0.260 204 Q C -1.269 174.623 176.000 -0.180 0.000 0.974 204 Q CA -0.769 55.050 55.803 0.028 0.000 0.876 204 Q CB 1.850 30.592 28.738 0.007 0.000 1.297 204 Q HN 0.757 nan 8.270 nan 0.000 0.446 205 F N 2.721 122.329 119.950 -0.570 0.000 2.506 205 F HA 0.061 4.588 4.527 0.000 0.000 0.351 205 F C 0.015 175.494 175.800 -0.535 0.000 1.136 205 F CA 0.645 58.215 58.000 -0.716 0.000 1.298 205 F CB 0.762 39.358 39.000 -0.674 0.000 1.145 205 F HN 0.481 nan 8.300 nan 0.000 0.593 206 D N 4.066 123.484 120.400 -1.637 0.000 2.405 206 D HA 0.206 4.846 4.640 0.000 0.000 0.264 206 D C 0.996 176.309 176.300 -1.646 0.000 1.240 206 D CA 0.207 53.376 54.000 -1.385 0.000 0.893 206 D CB 0.770 40.851 40.800 -1.199 0.000 1.198 206 D HN 0.726 nan 8.370 nan 0.000 0.514 207 G N 1.933 110.172 108.800 -0.936 0.000 2.553 207 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 207 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 207 G C 1.237 175.965 174.900 -0.286 0.000 1.195 207 G CA 0.752 45.624 45.100 -0.380 0.000 0.779 207 G HN 0.486 nan 8.290 nan 0.000 0.577 208 E N 0.411 120.462 120.200 -0.248 0.000 2.058 208 E HA -0.230 4.120 4.350 0.000 0.000 0.194 208 E C 2.780 179.277 176.600 -0.172 0.000 0.997 208 E CA 1.587 57.894 56.400 -0.155 0.000 0.801 208 E CB -0.186 29.438 29.700 -0.125 0.000 0.746 208 E HN 0.845 nan 8.360 nan 0.000 0.450 209 Q N -0.352 119.264 119.800 -0.307 0.000 2.245 209 Q HA -0.101 4.239 4.340 0.000 0.000 0.201 209 Q C 1.827 177.799 176.000 -0.046 0.000 0.955 209 Q CA 0.865 56.568 55.803 -0.166 0.000 0.870 209 Q CB -0.228 28.418 28.738 -0.153 0.000 0.945 209 Q HN 0.144 nan 8.270 nan 0.000 0.461 210 F N 2.000 121.723 119.950 -0.378 0.000 2.186 210 F HA -0.049 4.478 4.527 0.000 0.000 0.299 210 F C 2.289 178.055 175.800 -0.056 0.000 1.090 210 F CA 1.076 58.726 58.000 -0.584 0.000 1.307 210 F CB -0.659 37.839 39.000 -0.836 0.000 1.019 210 F HN 0.289 nan 8.300 nan 0.000 0.489 211 E N 0.372 120.694 120.200 0.204 0.000 2.072 211 E HA -0.218 4.133 4.350 0.000 0.000 0.190 211 E C 2.225 178.929 176.600 0.174 0.000 0.982 211 E CA 1.047 57.602 56.400 0.258 0.000 0.803 211 E CB -0.158 29.658 29.700 0.194 0.000 0.755 211 E HN 0.492 nan 8.360 nan 0.000 0.453 212 E N -0.245 120.018 120.200 0.105 0.000 2.085 212 E HA -0.226 4.124 4.350 0.000 0.000 0.194 212 E C 1.875 178.537 176.600 0.103 0.000 0.994 212 E CA 1.106 57.537 56.400 0.051 0.000 0.801 212 E CB -0.246 29.459 29.700 0.008 0.000 0.743 212 E HN 0.347 nan 8.360 nan 0.000 0.453 213 F N 0.356 120.367 119.950 0.102 0.000 2.075 213 F HA -0.213 4.315 4.527 0.000 0.000 0.297 213 F C 2.288 178.183 175.800 0.158 0.000 1.113 213 F CA 1.275 59.364 58.000 0.147 0.000 1.218 213 F CB 0.040 39.214 39.000 0.289 0.000 0.984 213 F HN -0.075 nan 8.300 nan 0.000 0.472 214 V N -0.464 119.785 119.914 0.559 0.000 2.427 214 V HA -0.308 3.812 4.120 0.000 0.000 0.248 214 V C 2.075 178.337 176.094 0.280 0.000 1.051 214 V CA 1.876 64.441 62.300 0.442 0.000 1.048 214 V CB -0.733 31.426 31.823 0.560 0.000 0.666 214 V HN 0.336 nan 8.190 nan 0.000 0.456 215 Q N 0.474 120.369 119.800 0.159 0.000 2.234 215 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 215 Q C 2.294 178.295 176.000 0.001 0.000 0.980 215 Q CA 1.804 57.586 55.803 -0.035 0.000 0.869 215 Q CB -0.172 28.465 28.738 -0.169 0.000 0.912 215 Q HN 0.808 nan 8.270 nan 0.000 0.436 216 S N -0.968 114.749 115.700 0.029 0.000 2.562 216 S HA 0.065 4.535 4.470 0.000 0.000 0.221 216 S C 0.593 175.212 174.600 0.033 0.000 0.975 216 S CA -0.229 57.973 58.200 0.003 0.000 0.918 216 S CB -0.101 63.066 63.200 -0.054 0.000 0.772 216 S HN 0.187 nan 8.310 nan 0.000 0.531 217 L N 1.351 122.619 121.223 0.075 0.000 2.417 217 L HA 0.425 4.765 4.340 0.000 0.000 0.268 217 L C -0.531 176.376 176.870 0.062 0.000 1.158 217 L CA -0.538 54.347 54.840 0.076 0.000 0.819 217 L CB 0.558 42.677 42.059 0.099 0.000 1.112 217 L HN 0.173 nan 8.230 nan 0.000 0.458 218 I N 3.044 123.640 120.570 0.044 0.000 2.410 218 I HA 0.272 4.442 4.170 0.000 0.000 0.286 218 I C -0.281 175.836 176.117 0.001 0.000 1.009 218 I CA -0.201 61.113 61.300 0.024 0.000 1.111 218 I CB 1.549 39.553 38.000 0.007 0.000 1.262 218 I HN 0.258 nan 8.210 nan 0.000 0.443 219 L N 8.542 129.772 121.223 0.011 0.000 2.439 219 L HA 0.491 4.832 4.340 0.000 0.000 0.261 219 L C -1.819 174.973 176.870 -0.130 0.000 1.153 219 L CA -1.518 53.306 54.840 -0.027 0.000 0.808 219 L CB -0.543 41.574 42.059 0.096 0.000 1.126 219 L HN 0.383 nan 8.230 nan 0.000 0.460 220 P HA 0.157 nan 4.420 nan 0.000 0.272 220 P C -0.870 176.261 177.300 -0.283 0.000 1.254 220 P CA -0.358 62.463 63.100 -0.466 0.000 0.795 220 P CB 0.556 31.667 31.700 -0.981 0.000 1.022 221 S N -1.040 114.465 115.700 -0.324 0.000 2.638 221 S HA 0.385 4.855 4.470 0.000 0.000 0.298 221 S C 0.876 175.248 174.600 -0.380 0.000 1.111 221 S CA -0.123 57.849 58.200 -0.380 0.000 1.027 221 S CB 0.466 63.234 63.200 -0.719 0.000 1.064 221 S HN 0.459 nan 8.310 nan 0.000 0.525 222 S N 1.852 117.373 115.700 -0.298 0.000 2.539 222 S HA 0.258 4.728 4.470 0.000 0.000 0.221 222 S C 0.344 174.799 174.600 -0.240 0.000 0.987 222 S CA -0.109 57.972 58.200 -0.198 0.000 0.929 222 S CB -0.782 62.216 63.200 -0.337 0.000 0.832 222 S HN 0.892 nan 8.310 nan 0.000 0.492 223 F N 0.207 120.089 119.950 -0.113 0.000 2.953 223 F HA -0.165 4.363 4.527 0.001 0.000 0.292 223 F C 0.301 175.991 175.800 -0.184 0.000 0.747 223 F CA 0.560 58.487 58.000 -0.123 0.000 1.222 223 F CB -1.951 36.992 39.000 -0.094 0.000 1.457 223 F HN 0.210 nan 8.300 nan 0.000 0.383 224 K N 0.870 121.134 120.400 -0.227 0.000 2.240 224 K HA 0.274 4.595 4.320 0.000 0.000 0.271 224 K C 0.748 177.252 176.600 -0.159 0.000 1.018 224 K CA -0.504 55.628 56.287 -0.258 0.000 0.874 224 K CB 0.718 32.884 32.500 -0.558 0.000 1.098 224 K HN 0.211 nan 8.250 nan 0.000 0.458 225 N N 0.457 119.106 118.700 -0.084 0.000 2.513 225 N HA -0.162 4.578 4.740 0.000 0.000 0.187 225 N C 0.965 176.458 175.510 -0.028 0.000 1.056 225 N CA 0.922 53.947 53.050 -0.042 0.000 0.907 225 N CB 0.118 38.592 38.487 -0.022 0.000 0.954 225 N HN 0.461 nan 8.380 nan 0.000 0.445 226 S N 0.125 115.805 115.700 -0.034 0.000 2.540 226 S HA 0.004 4.474 4.470 0.000 0.000 0.218 226 S C 0.269 174.909 174.600 0.066 0.000 0.977 226 S CA -0.631 57.583 58.200 0.023 0.000 0.918 226 S CB -0.158 63.070 63.200 0.047 0.000 0.806 226 S HN 0.319 nan 8.310 nan 0.000 0.496 227 E N 1.767 121.985 120.200 0.031 0.000 2.413 227 E HA 0.255 4.605 4.350 0.000 0.000 0.263 227 E C -0.638 176.033 176.600 0.118 0.000 1.015 227 E CA -0.158 56.315 56.400 0.121 0.000 0.916 227 E CB 0.358 30.086 29.700 0.047 0.000 0.947 227 E HN 0.220 nan 8.360 nan 0.000 0.440 228 K N 2.082 122.580 120.400 0.163 0.000 2.468 228 K HA 0.330 4.650 4.320 0.000 0.000 0.252 228 K C -1.372 175.317 176.600 0.149 0.000 0.932 228 K CA -0.999 55.363 56.287 0.125 0.000 0.794 228 K CB 2.576 35.139 32.500 0.106 0.000 1.241 228 K HN 0.351 nan 8.250 nan 0.000 0.428 229 V N 4.137 124.128 119.914 0.128 0.000 2.383 229 V HA 0.266 4.386 4.120 0.000 0.000 0.275 229 V C -0.455 175.723 176.094 0.140 0.000 1.036 229 V CA -0.752 61.640 62.300 0.155 0.000 0.889 229 V CB 0.735 32.640 31.823 0.137 0.000 0.985 229 V HN 0.500 nan 8.190 nan 0.000 0.459 230 L N 5.314 126.638 121.223 0.170 0.000 2.325 230 L HA 0.476 4.816 4.340 0.000 0.000 0.278 230 L C -0.568 176.363 176.870 0.102 0.000 1.023 230 L CA -0.405 54.483 54.840 0.079 0.000 0.811 230 L CB 1.269 43.332 42.059 0.006 0.000 1.249 230 L HN 0.633 nan 8.230 nan 0.000 0.431 231 Y N 2.832 123.057 120.300 -0.125 0.000 2.335 231 Y HA 0.503 5.053 4.550 0.000 0.000 0.339 231 Y C -1.323 174.415 175.900 -0.271 0.000 0.987 231 Y CA -0.613 57.431 58.100 -0.093 0.000 1.140 231 Y CB 0.535 38.971 38.460 -0.041 0.000 1.173 231 Y HN 0.431 nan 8.280 nan 0.000 0.486 232 Y N 4.979 124.667 120.300 -1.020 0.000 2.352 232 Y HA 0.346 4.896 4.550 0.000 0.000 0.339 232 Y C -0.098 175.265 175.900 -0.896 0.000 0.992 232 Y CA -0.829 56.710 58.100 -0.934 0.000 1.100 232 Y CB 1.387 39.130 38.460 -1.195 0.000 1.192 232 Y HN 0.628 nan 8.280 nan 0.000 0.458 233 N N 3.905 122.392 118.700 -0.356 0.000 2.648 233 N HA 0.154 4.894 4.740 0.000 0.000 0.261 233 N C -1.661 173.867 175.510 0.031 0.000 1.138 233 N CA -0.488 52.505 53.050 -0.095 0.000 0.804 233 N CB 0.719 39.210 38.487 0.006 0.000 1.237 233 N HN 0.892 nan 8.380 nan 0.000 0.532 234 E N 1.015 121.272 120.200 0.095 0.000 2.340 234 E HA 0.774 5.124 4.350 0.000 0.000 0.273 234 E C -1.428 175.221 176.600 0.081 0.000 0.891 234 E CA -1.368 55.088 56.400 0.093 0.000 0.757 234 E CB 1.751 31.522 29.700 0.119 0.000 1.231 234 E HN 0.267 nan 8.360 nan 0.000 0.439 235 A N 1.493 124.338 122.820 0.042 0.000 2.287 235 A HA 0.692 5.012 4.320 0.000 0.000 0.317 235 A C 0.088 177.675 177.584 0.005 0.000 1.220 235 A CA 0.140 52.180 52.037 0.006 0.000 0.835 235 A CB 0.810 19.800 19.000 -0.017 0.000 1.180 235 A HN 0.864 nan 8.150 nan 0.000 0.500 236 S N 1.733 117.430 115.700 -0.006 0.000 2.414 236 S HA 0.686 5.156 4.470 0.000 0.000 0.267 236 S C 1.658 176.243 174.600 -0.025 0.000 1.165 236 S CA 0.417 58.609 58.200 -0.014 0.000 1.028 236 S CB -0.174 63.011 63.200 -0.026 0.000 1.154 236 S HN 1.287 nan 8.310 nan 0.000 0.472 237 K N 0.261 120.643 120.400 -0.031 0.000 1.975 237 K HA 0.037 4.357 4.320 0.000 0.000 0.210 237 K C 1.590 178.166 176.600 -0.041 0.000 1.041 237 K CA 1.837 58.105 56.287 -0.032 0.000 0.942 237 K CB -1.263 31.218 32.500 -0.032 0.000 0.729 237 K HN 0.614 nan 8.250 nan 0.000 0.439 238 N N 0.717 119.386 118.700 -0.051 0.000 2.373 238 N HA 0.025 4.765 4.740 0.000 0.000 0.181 238 N C -0.112 175.350 175.510 -0.081 0.000 1.082 238 N CA 0.534 53.545 53.050 -0.064 0.000 0.885 238 N CB 0.426 38.875 38.487 -0.064 0.000 0.977 238 N HN 0.705 nan 8.380 nan 0.000 0.462 239 K N -0.747 119.612 120.400 -0.069 0.000 2.395 239 K HA 0.539 4.860 4.320 0.000 0.000 0.247 239 K C -0.816 175.762 176.600 -0.038 0.000 0.973 239 K CA -0.791 55.459 56.287 -0.062 0.000 0.828 239 K CB 2.210 34.673 32.500 -0.062 0.000 1.272 239 K HN -0.275 nan 8.250 nan 0.000 0.439 240 S N 1.600 117.296 115.700 -0.007 0.000 2.478 240 S HA 0.604 5.075 4.470 0.000 0.000 0.312 240 S C -1.134 173.562 174.600 0.160 0.000 1.094 240 S CA -0.786 57.396 58.200 -0.031 0.000 1.081 240 S CB 0.422 63.381 63.200 -0.401 0.000 1.007 240 S HN 0.571 nan 8.310 nan 0.000 0.475 241 M N 4.828 124.552 119.600 0.207 0.000 2.393 241 M HA 0.593 5.074 4.480 0.000 0.000 0.316 241 M C -1.038 175.519 176.300 0.428 0.000 1.087 241 M CA -0.079 55.423 55.300 0.336 0.000 0.937 241 M CB 2.033 34.819 32.600 0.311 0.000 1.668 241 M HN 0.515 nan 8.290 nan 0.000 0.438 242 I N 4.435 125.324 120.570 0.533 0.000 2.503 242 I HA 0.517 4.687 4.170 0.000 0.000 0.282 242 I C -1.420 175.020 176.117 0.538 0.000 1.059 242 I CA -0.697 60.861 61.300 0.429 0.000 1.081 242 I CB 0.898 39.201 38.000 0.505 0.000 1.210 242 I HN 0.772 nan 8.210 nan 0.000 0.450 243 Y N 4.034 124.445 120.300 0.184 0.000 2.764 243 Y HA 0.667 5.217 4.550 0.000 0.000 0.331 243 Y C -1.711 174.333 175.900 0.240 0.000 1.280 243 Y CA -1.466 56.778 58.100 0.240 0.000 1.065 243 Y CB 1.256 39.867 38.460 0.253 0.000 1.319 243 Y HN 0.192 nan 8.280 nan 0.000 0.453 244 K N 0.906 121.527 120.400 0.368 0.000 2.385 244 K HA 0.925 5.245 4.320 0.000 0.000 0.248 244 K C -1.435 175.404 176.600 0.398 0.000 0.955 244 K CA -1.050 55.428 56.287 0.319 0.000 0.816 244 K CB 2.520 35.203 32.500 0.305 0.000 1.250 244 K HN 0.970 nan 8.250 nan 0.000 0.434 245 A N 1.817 124.860 122.820 0.372 0.000 2.498 245 A HA 0.596 4.917 4.320 0.000 0.000 0.298 245 A C -1.867 175.898 177.584 0.301 0.000 1.075 245 A CA -0.702 51.546 52.037 0.352 0.000 0.714 245 A CB 1.256 20.461 19.000 0.342 0.000 1.299 245 A HN 0.557 nan 8.150 nan 0.000 0.407 246 L N 1.099 122.491 121.223 0.281 0.000 2.264 246 L HA 0.603 4.943 4.340 0.000 0.000 0.289 246 L C -0.202 176.783 176.870 0.192 0.000 1.044 246 L CA 0.477 55.482 54.840 0.274 0.000 0.807 246 L CB 0.792 43.078 42.059 0.377 0.000 1.192 246 L HN 0.755 nan 8.230 nan 0.000 0.425 247 E N 5.117 125.444 120.200 0.211 0.000 2.288 247 E HA 0.696 5.047 4.350 0.000 0.000 0.268 247 E C -1.569 175.159 176.600 0.215 0.000 0.885 247 E CA -0.554 55.910 56.400 0.106 0.000 0.767 247 E CB 2.269 32.050 29.700 0.135 0.000 1.220 247 E HN 0.468 nan 8.360 nan 0.000 0.427 248 F N -2.152 117.884 119.950 0.145 0.000 2.807 248 F HA 0.504 5.032 4.527 0.000 0.000 0.316 248 F C -1.138 174.770 175.800 0.181 0.000 1.162 248 F CA -0.942 57.115 58.000 0.096 0.000 0.910 248 F CB 1.026 40.018 39.000 -0.012 0.000 1.314 248 F HN 0.150 nan 8.300 nan 0.000 0.454 249 T N 0.941 115.732 114.554 0.395 0.000 2.888 249 T HA 0.774 5.124 4.350 0.000 0.000 0.284 249 T C -0.599 174.321 174.700 0.367 0.000 1.017 249 T CA -0.289 62.009 62.100 0.329 0.000 1.022 249 T CB 1.717 70.693 68.868 0.181 0.000 1.013 249 T HN 0.964 nan 8.240 nan 0.000 0.465 250 T N -1.834 112.934 114.554 0.356 0.000 2.900 250 T HA 0.860 5.210 4.350 0.000 0.000 0.303 250 T C -0.387 174.323 174.700 0.017 0.000 1.142 250 T CA -0.850 61.405 62.100 0.259 0.000 1.007 250 T CB 1.442 70.602 68.868 0.488 0.000 1.156 250 T HN 0.689 nan 8.240 nan 0.000 0.490 251 E N 0.165 120.337 120.200 -0.046 0.000 2.254 251 E HA 0.767 5.118 4.350 0.000 0.000 0.258 251 E C 0.353 176.808 176.600 -0.242 0.000 1.033 251 E CA -0.683 55.606 56.400 -0.185 0.000 0.893 251 E CB 0.217 29.863 29.700 -0.090 0.000 1.204 251 E HN 1.343 nan 8.360 nan 0.000 0.425 252 S N -0.097 115.442 115.700 -0.269 0.000 2.416 252 S HA 0.553 5.024 4.470 0.000 0.000 0.287 252 S C 1.443 176.013 174.600 -0.049 0.000 1.139 252 S CA 0.380 58.480 58.200 -0.167 0.000 1.058 252 S CB -0.491 62.613 63.200 -0.160 0.000 0.967 252 S HN 1.386 nan 8.310 nan 0.000 0.495 253 S N 2.147 117.853 115.700 0.009 0.000 2.531 253 S HA -0.139 4.331 4.470 0.000 0.000 0.235 253 S C 2.149 176.756 174.600 0.013 0.000 1.061 253 S CA 2.722 60.935 58.200 0.023 0.000 1.250 253 S CB -1.678 61.552 63.200 0.050 0.000 1.183 253 S HN 1.920 nan 8.310 nan 0.000 0.413 254 W N 0.915 122.228 121.300 0.021 0.000 2.361 254 W HA 0.321 4.981 4.660 0.000 0.000 0.270 254 W C 1.721 178.244 176.519 0.006 0.000 1.210 254 W CA 1.268 58.623 57.345 0.015 0.000 1.174 254 W CB -1.474 27.998 29.460 0.021 0.000 1.131 254 W HN 1.718 nan 8.180 nan 0.000 0.575 255 G N -2.750 106.048 108.800 -0.002 0.000 2.250 255 G HA2 0.369 4.329 3.960 0.000 0.000 0.196 255 G HA3 0.369 4.329 3.960 0.000 0.000 0.196 255 G C 1.008 175.899 174.900 -0.016 0.000 1.308 255 G CA 2.772 47.866 45.100 -0.010 0.000 1.207 255 G HN 1.764 nan 8.290 nan 0.000 0.505 256 K N -2.361 118.032 120.400 -0.011 0.000 3.658 256 K HA 0.329 4.650 4.320 0.000 0.000 0.372 256 K C 1.509 178.096 176.600 -0.022 0.000 0.598 256 K CA 2.693 58.974 56.287 -0.011 0.000 1.635 256 K CB -2.467 30.032 32.500 -0.001 0.000 1.178 256 K HN 3.382 nan 8.250 nan 0.000 0.470 257 S N -1.735 113.940 115.700 -0.041 0.000 3.373 257 S HA 0.598 5.068 4.470 0.000 0.000 0.728 257 S C 0.331 174.884 174.600 -0.078 0.000 0.612 257 S CA 1.447 59.610 58.200 -0.061 0.000 1.473 257 S CB -2.311 60.865 63.200 -0.039 0.000 0.990 257 S HN 2.682 nan 8.310 nan 0.000 0.936 258 E N 2.688 122.797 120.200 -0.152 0.000 2.349 258 E HA 0.677 5.027 4.350 0.000 0.000 0.290 258 E C -0.696 175.654 176.600 -0.417 0.000 0.901 258 E CA -0.431 55.851 56.400 -0.197 0.000 0.800 258 E CB 0.665 30.294 29.700 -0.120 0.000 1.303 258 E HN 0.896 nan 8.360 nan 0.000 0.397 259 K N 1.130 121.377 120.400 -0.255 0.000 2.174 259 K HA 0.584 4.905 4.320 0.000 0.000 0.275 259 K C -0.887 175.607 176.600 -0.177 0.000 1.015 259 K CA -0.474 55.664 56.287 -0.248 0.000 0.933 259 K CB 0.932 33.383 32.500 -0.082 0.000 1.025 259 K HN 0.659 nan 8.250 nan 0.000 0.463 260 Y N 1.599 121.801 120.300 -0.162 0.000 2.341 260 Y HA 0.221 4.771 4.550 0.000 0.000 0.338 260 Y C -0.183 175.608 175.900 -0.181 0.000 0.965 260 Y CA -1.188 56.633 58.100 -0.465 0.000 1.108 260 Y CB 1.609 39.575 38.460 -0.823 0.000 1.180 260 Y HN 0.545 nan 8.280 nan 0.000 0.458 261 N N 3.888 122.606 118.700 0.030 0.000 2.589 261 N HA 0.145 4.885 4.740 0.000 0.000 0.232 261 N C -1.477 174.176 175.510 0.239 0.000 1.015 261 N CA -0.630 52.514 53.050 0.157 0.000 0.931 261 N CB 0.579 39.138 38.487 0.119 0.000 1.150 261 N HN 0.396 nan 8.380 nan 0.000 0.512 262 W N 1.820 123.051 121.300 -0.116 0.000 2.190 262 W HA 0.275 4.935 4.660 0.000 0.000 0.330 262 W C 0.798 177.117 176.519 -0.334 0.000 1.299 262 W CA -0.402 56.779 57.345 -0.274 0.000 1.215 262 W CB 0.544 29.460 29.460 -0.908 0.000 1.147 262 W HN 0.179 nan 8.180 nan 0.000 0.563 263 K N 5.183 125.582 120.400 -0.003 0.000 2.803 263 K HA 0.294 4.615 4.320 0.000 0.000 0.229 263 K C -0.897 175.680 176.600 -0.038 0.000 1.084 263 K CA -0.229 56.049 56.287 -0.014 0.000 1.063 263 K CB 0.013 32.514 32.500 0.001 0.000 1.254 263 K HN 0.610 nan 8.250 nan 0.000 0.551 264 I N -1.705 118.828 120.570 -0.062 0.000 3.436 264 I HA 0.575 4.745 4.170 0.000 0.000 0.296 264 I C -0.404 175.689 176.117 -0.041 0.000 1.143 264 I CA -0.940 60.272 61.300 -0.147 0.000 1.009 264 I CB 0.692 38.446 38.000 -0.410 0.000 1.301 264 I HN 0.394 nan 8.210 nan 0.000 0.503 265 F N 0.473 120.498 119.950 0.125 0.000 3.027 265 F HA -0.200 4.327 4.527 0.000 0.000 0.276 265 F C 0.239 176.105 175.800 0.109 0.000 0.967 265 F CA -0.596 57.470 58.000 0.110 0.000 0.929 265 F CB -2.575 36.488 39.000 0.106 0.000 0.873 265 F HN 0.454 nan 8.300 nan 0.000 0.787 266 C N 2.353 121.805 119.300 0.253 0.000 2.482 266 C HA 0.450 4.910 4.460 0.000 0.000 0.378 266 C C 0.819 175.880 174.990 0.118 0.000 1.284 266 C CA -0.608 58.558 59.018 0.245 0.000 1.826 266 C CB -0.143 27.687 27.740 0.150 0.000 2.473 266 C HN 0.459 nan 8.230 nan 0.000 0.562 267 N N 1.817 120.602 118.700 0.141 0.000 2.225 267 N HA 0.709 5.449 4.740 0.000 0.000 0.298 267 N C 0.073 175.606 175.510 0.037 0.000 1.076 267 N CA 0.052 53.024 53.050 -0.129 0.000 0.792 267 N CB 2.483 40.906 38.487 -0.107 0.000 1.498 267 N HN 0.922 nan 8.380 nan 0.000 0.474 268 G N 0.519 109.199 108.800 -0.200 0.000 2.491 268 G HA2 0.206 4.166 3.960 0.000 0.000 0.183 268 G HA3 0.206 4.166 3.960 0.000 0.000 0.183 268 G C -2.115 172.640 174.900 -0.241 0.000 1.221 268 G CA -0.664 44.421 45.100 -0.026 0.000 0.996 268 G HN 0.302 nan 8.290 nan 0.000 0.474 269 F N 0.410 120.514 119.950 0.256 0.000 2.529 269 F HA 0.786 5.313 4.527 0.000 0.000 0.320 269 F C 0.145 176.054 175.800 0.183 0.000 1.118 269 F CA -0.686 57.378 58.000 0.107 0.000 0.915 269 F CB 2.240 40.959 39.000 -0.468 0.000 1.161 269 F HN 0.277 nan 8.300 nan 0.000 0.445 270 I N 3.610 124.347 120.570 0.278 0.000 2.410 270 I HA 0.249 4.419 4.170 0.000 0.000 0.286 270 I C -1.490 174.842 176.117 0.358 0.000 1.009 270 I CA -0.872 60.502 61.300 0.123 0.000 1.111 270 I CB 1.586 39.388 38.000 -0.329 0.000 1.262 270 I HN 0.530 nan 8.210 nan 0.000 0.443 271 Y N 6.324 126.762 120.300 0.230 0.000 2.328 271 Y HA 0.326 4.876 4.550 0.000 0.000 0.333 271 Y C -0.259 175.709 175.900 0.115 0.000 0.958 271 Y CA -0.943 57.297 58.100 0.233 0.000 1.167 271 Y CB 1.069 39.812 38.460 0.470 0.000 1.151 271 Y HN 0.467 nan 8.280 nan 0.000 0.470 272 D N 5.847 126.046 120.400 -0.336 0.000 2.359 272 D HA 0.078 4.718 4.640 0.000 0.000 0.250 272 D C 0.457 176.382 176.300 -0.625 0.000 1.264 272 D CA 0.262 54.063 54.000 -0.331 0.000 0.911 272 D CB 0.983 41.709 40.800 -0.123 0.000 1.056 272 D HN 0.767 nan 8.370 nan 0.000 0.499 273 K N 2.661 122.816 120.400 -0.409 0.000 2.211 273 K HA -0.150 4.171 4.320 0.000 0.000 0.203 273 K C 2.150 178.646 176.600 -0.173 0.000 1.050 273 K CA 1.341 57.467 56.287 -0.268 0.000 0.945 273 K CB 0.112 32.560 32.500 -0.087 0.000 0.732 273 K HN 0.355 nan 8.250 nan 0.000 0.451 274 K N 1.111 121.421 120.400 -0.149 0.000 2.007 274 K HA -0.062 4.258 4.320 0.000 0.000 0.206 274 K C 1.973 178.520 176.600 -0.089 0.000 1.047 274 K CA 1.778 58.012 56.287 -0.088 0.000 0.937 274 K CB -0.824 31.637 32.500 -0.064 0.000 0.718 274 K HN 0.320 nan 8.250 nan 0.000 0.438 275 S N -0.385 115.244 115.700 -0.118 0.000 2.575 275 S HA 0.106 4.577 4.470 0.000 0.000 0.215 275 S C 0.224 174.750 174.600 -0.124 0.000 0.966 275 S CA 0.453 58.599 58.200 -0.090 0.000 0.911 275 S CB 0.072 63.239 63.200 -0.054 0.000 0.780 275 S HN 0.430 nan 8.310 nan 0.000 0.514 276 K N 0.258 120.519 120.400 -0.231 0.000 3.125 276 K HA -0.101 4.219 4.320 0.000 0.000 0.268 276 K C -0.666 175.837 176.600 -0.163 0.000 1.078 276 K CA 0.396 56.568 56.287 -0.192 0.000 0.775 276 K CB -2.924 29.596 32.500 0.033 0.000 1.253 276 K HN 0.450 nan 8.250 nan 0.000 0.486 277 V N 0.927 120.633 119.914 -0.347 0.000 2.483 277 V HA 0.506 4.626 4.120 0.000 0.000 0.295 277 V C 0.144 175.995 176.094 -0.405 0.000 1.035 277 V CA -1.034 61.001 62.300 -0.442 0.000 0.896 277 V CB 1.856 33.316 31.823 -0.605 0.000 0.986 277 V HN 0.316 nan 8.190 nan 0.000 0.447 278 L N 5.408 126.403 121.223 -0.380 0.000 2.329 278 L HA 0.635 4.975 4.340 0.000 0.000 0.279 278 L C -1.378 175.247 176.870 -0.408 0.000 1.014 278 L CA -0.059 54.726 54.840 -0.091 0.000 0.814 278 L CB 1.441 43.581 42.059 0.135 0.000 1.257 278 L HN 0.553 nan 8.230 nan 0.000 0.424 279 Y N 3.948 124.278 120.300 0.050 0.000 2.364 279 Y HA 0.700 5.250 4.550 0.000 0.000 0.340 279 Y C -0.380 175.630 175.900 0.183 0.000 0.975 279 Y CA -0.890 57.268 58.100 0.097 0.000 1.089 279 Y CB 2.049 40.554 38.460 0.075 0.000 1.192 279 Y HN 0.290 nan 8.280 nan 0.000 0.454 280 V N 3.511 123.572 119.914 0.244 0.000 2.680 280 V HA 0.540 4.660 4.120 0.000 0.000 0.309 280 V C -0.749 175.197 176.094 -0.247 0.000 1.052 280 V CA -1.322 60.937 62.300 -0.069 0.000 0.908 280 V CB 2.036 33.785 31.823 -0.123 0.000 1.001 280 V HN 0.675 nan 8.190 nan 0.000 0.431 281 K N 4.446 124.414 120.400 -0.720 0.000 2.637 281 K HA 0.629 4.949 4.320 0.000 0.000 0.248 281 K C -1.791 174.384 176.600 -0.708 0.000 0.971 281 K CA -0.537 55.252 56.287 -0.831 0.000 0.858 281 K CB 1.290 32.898 32.500 -1.485 0.000 1.170 281 K HN 0.678 nan 8.250 nan 0.000 0.443 282 L N 4.775 125.711 121.223 -0.478 0.000 2.488 282 L HA 0.273 4.613 4.340 0.000 0.000 0.250 282 L C -0.926 175.868 176.870 -0.127 0.000 1.280 282 L CA -0.853 53.769 54.840 -0.363 0.000 0.929 282 L CB 0.739 42.476 42.059 -0.537 0.000 1.200 282 L HN 0.599 nan 8.230 nan 0.000 0.495 283 H N 4.018 122.959 119.070 -0.214 0.000 2.685 283 H HA 0.304 4.860 4.556 0.000 0.000 0.286 283 H C 0.152 175.411 175.328 -0.115 0.000 1.102 283 H CA -0.261 55.706 56.048 -0.136 0.000 1.254 283 H CB 0.370 30.051 29.762 -0.134 0.000 1.397 283 H HN 0.419 nan 8.280 nan 0.000 0.473 284 N N 2.734 121.281 118.700 -0.255 0.000 2.756 284 N HA -0.160 4.580 4.740 0.000 0.000 0.248 284 N C -0.818 174.584 175.510 -0.181 0.000 1.062 284 N CA 1.150 54.037 53.050 -0.271 0.000 0.696 284 N CB -1.636 36.573 38.487 -0.463 0.000 0.946 284 N HN 0.389 nan 8.380 nan 0.000 0.548 285 V N -3.119 116.760 119.914 -0.059 0.000 2.715 285 V HA 0.830 4.950 4.120 0.000 0.000 0.310 285 V C 0.619 176.764 176.094 0.086 0.000 1.054 285 V CA -0.538 61.751 62.300 -0.017 0.000 0.928 285 V CB 2.411 34.221 31.823 -0.022 0.000 1.007 285 V HN 0.109 nan 8.190 nan 0.000 0.437 286 T N 3.083 117.677 114.554 0.067 0.000 2.855 286 T HA 0.725 5.075 4.350 0.000 0.000 0.281 286 T C -0.260 174.523 174.700 0.139 0.000 1.007 286 T CA -0.338 61.829 62.100 0.112 0.000 1.009 286 T CB 1.456 70.346 68.868 0.035 0.000 0.983 286 T HN 1.084 nan 8.240 nan 0.000 0.455 287 S N 0.046 115.880 115.700 0.224 0.000 2.579 287 S HA 0.648 5.118 4.470 0.000 0.000 0.272 287 S C 0.648 175.391 174.600 0.239 0.000 1.141 287 S CA -0.206 58.108 58.200 0.190 0.000 0.843 287 S CB 1.271 64.574 63.200 0.171 0.000 1.122 287 S HN 0.771 nan 8.310 nan 0.000 0.468 288 A N 2.521 125.430 122.820 0.149 0.000 2.132 288 A HA 0.416 4.736 4.320 0.000 0.000 0.213 288 A C 0.565 178.283 177.584 0.222 0.000 1.154 288 A CA 0.182 52.326 52.037 0.178 0.000 0.753 288 A CB -0.364 18.679 19.000 0.071 0.000 0.826 288 A HN 0.688 nan 8.150 nan 0.000 0.469 289 L N 1.444 122.709 121.223 0.070 0.000 2.360 289 L HA 0.166 4.506 4.340 0.000 0.000 0.276 289 L C -0.204 176.593 176.870 -0.122 0.000 1.121 289 L CA -0.347 54.434 54.840 -0.099 0.000 0.845 289 L CB 0.437 42.271 42.059 -0.374 0.000 1.143 289 L HN 0.239 nan 8.230 nan 0.000 0.452 290 N N 5.048 123.625 118.700 -0.205 0.000 2.623 290 N HA 0.351 5.092 4.740 0.000 0.000 0.256 290 N C -1.408 174.027 175.510 -0.125 0.000 1.045 290 N CA -0.536 52.311 53.050 -0.338 0.000 0.863 290 N CB 0.780 38.828 38.487 -0.731 0.000 1.182 290 N HN 0.640 nan 8.380 nan 0.000 0.523 291 K N 0.713 121.121 120.400 0.013 0.000 2.578 291 K HA 0.512 4.832 4.320 0.000 0.000 0.287 291 K C -1.099 175.671 176.600 0.284 0.000 1.010 291 K CA -0.973 55.371 56.287 0.096 0.000 0.889 291 K CB 0.929 33.445 32.500 0.027 0.000 1.514 291 K HN 0.007 nan 8.250 nan 0.000 0.424 292 N N 0.106 118.930 118.700 0.207 0.000 2.482 292 N HA 0.335 5.075 4.740 0.000 0.000 0.279 292 N C -0.972 174.657 175.510 0.199 0.000 1.182 292 N CA -0.607 52.553 53.050 0.183 0.000 0.969 292 N CB 1.762 40.257 38.487 0.013 0.000 1.201 292 N HN 0.302 nan 8.380 nan 0.000 0.523 293 V N 2.054 122.022 119.914 0.089 0.000 2.370 293 V HA 0.381 4.502 4.120 0.000 0.000 0.279 293 V C 0.187 176.265 176.094 -0.026 0.000 1.029 293 V CA -0.562 61.804 62.300 0.110 0.000 0.870 293 V CB 0.820 32.738 31.823 0.158 0.000 0.984 293 V HN 0.428 nan 8.190 nan 0.000 0.451 294 I N 6.837 127.391 120.570 -0.026 0.000 2.339 294 I HA 0.475 4.645 4.170 0.000 0.000 0.290 294 I C -0.381 175.699 176.117 -0.062 0.000 0.994 294 I CA -0.262 60.993 61.300 -0.074 0.000 1.191 294 I CB 1.330 39.283 38.000 -0.078 0.000 1.343 294 I HN 0.359 nan 8.210 nan 0.000 0.458 295 L N 5.493 126.685 121.223 -0.051 0.000 2.286 295 L HA 0.562 4.902 4.340 0.000 0.000 0.265 295 L C -0.149 176.702 176.870 -0.030 0.000 1.012 295 L CA -1.035 53.772 54.840 -0.054 0.000 0.818 295 L CB 1.710 43.759 42.059 -0.017 0.000 1.337 295 L HN 0.504 nan 8.230 nan 0.000 0.438 296 N N -0.055 118.624 118.700 -0.036 0.000 2.487 296 N HA 0.378 5.118 4.740 0.000 0.000 0.292 296 N C -0.502 175.016 175.510 0.014 0.000 1.108 296 N CA -0.285 52.761 53.050 -0.006 0.000 0.956 296 N CB 1.898 40.376 38.487 -0.015 0.000 1.176 296 N HN 0.632 nan 8.380 nan 0.000 0.484 297 T N -1.692 112.877 114.554 0.025 0.000 2.881 297 T HA 0.457 4.807 4.350 0.000 0.000 0.278 297 T C 0.507 175.228 174.700 0.035 0.000 0.982 297 T CA -0.712 61.407 62.100 0.032 0.000 0.989 297 T CB 0.789 69.672 68.868 0.025 0.000 1.058 297 T HN 0.187 nan 8.240 nan 0.000 0.529 298 I N 2.342 122.937 120.570 0.041 0.000 2.287 298 I HA 0.547 4.718 4.170 0.000 0.000 0.290 298 I C 0.677 176.811 176.117 0.028 0.000 1.069 298 I CA -0.051 61.274 61.300 0.043 0.000 1.237 298 I CB -0.639 37.394 38.000 0.055 0.000 1.418 298 I HN 1.052 nan 8.210 nan 0.000 0.481 299 K N 0.000 120.415 120.400 0.024 0.000 2.780 299 K HA 0.000 4.320 4.320 0.000 0.000 0.191 299 K CA 0.000 56.298 56.287 0.018 0.000 0.838 299 K CB 0.000 32.509 32.500 0.015 0.000 1.064 299 K HN 0.000 nan 8.250 nan 0.000 0.543