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_A DATA FIRST_RESID 12 DATA SEQUENCE SQTIIRDCQV DKQTRELVYI NKIMNTMLTK PVLMMFNISG PIRSVTRKNN DATA SEQUENCE NLRDRIKSKP DEQFDQLERD YSDQMDXXXX 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 NVILNTI 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 0.000 174.614 174.600 0.023 0.000 1.055 12 S CA 0.000 58.215 58.200 0.026 0.000 1.107 12 S CB 0.000 63.218 63.200 0.031 0.000 0.593 13 Q N 1.262 121.073 119.800 0.019 0.000 2.256 13 Q HA 0.529 4.869 4.340 0.000 0.000 0.232 13 Q C -0.953 175.028 176.000 -0.030 0.000 0.965 13 Q CA 0.110 55.920 55.803 0.012 0.000 0.908 13 Q CB 1.033 29.774 28.738 0.004 0.000 1.209 13 Q HN 0.238 nan 8.270 nan 0.000 0.489 14 T N 3.220 117.743 114.554 -0.051 0.000 2.771 14 T HA 0.522 4.872 4.350 0.000 0.000 0.281 14 T C -0.798 173.818 174.700 -0.139 0.000 0.982 14 T CA -0.414 61.603 62.100 -0.138 0.000 0.978 14 T CB 0.465 69.247 68.868 -0.143 0.000 0.930 14 T HN 0.411 nan 8.240 nan 0.000 0.447 15 I N 3.827 124.289 120.570 -0.180 0.000 2.378 15 I HA 0.495 4.665 4.170 0.000 0.000 0.291 15 I C -0.358 175.680 176.117 -0.132 0.000 0.992 15 I CA -0.397 60.836 61.300 -0.111 0.000 1.154 15 I CB 1.396 39.354 38.000 -0.069 0.000 1.315 15 I HN 0.539 nan 8.210 nan 0.000 0.448 16 I N 5.943 126.485 120.570 -0.047 0.000 2.498 16 I HA 0.537 4.707 4.170 0.000 0.000 0.290 16 I C -0.337 175.817 176.117 0.061 0.000 1.032 16 I CA -0.743 60.553 61.300 -0.005 0.000 1.073 16 I CB 1.888 39.896 38.000 0.013 0.000 1.251 16 I HN 0.506 nan 8.210 nan 0.000 0.426 17 R N 4.862 125.406 120.500 0.072 0.000 2.502 17 R HA 0.356 4.696 4.340 0.000 0.000 0.300 17 R C -1.766 174.609 176.300 0.124 0.000 0.984 17 R CA -0.497 55.670 56.100 0.111 0.000 0.882 17 R CB 1.559 31.874 30.300 0.025 0.000 1.180 17 R HN 0.592 nan 8.270 nan 0.000 0.444 18 D N 4.905 125.400 120.400 0.160 0.000 2.549 18 D HA 0.332 4.972 4.640 0.000 0.000 0.251 18 D C -1.323 175.063 176.300 0.143 0.000 1.153 18 D CA -0.194 53.894 54.000 0.145 0.000 0.861 18 D CB 1.328 42.202 40.800 0.122 0.000 1.207 18 D HN 0.534 nan 8.370 nan 0.000 0.543 19 C N 2.456 121.822 119.300 0.111 0.000 2.712 19 C HA 0.417 4.877 4.460 0.000 0.000 0.308 19 C C -0.041 174.960 174.990 0.018 0.000 1.201 19 C CA -0.822 58.245 59.018 0.082 0.000 1.554 19 C CB 1.614 29.407 27.740 0.088 0.000 2.117 19 C HN 0.584 nan 8.230 nan 0.000 0.480 20 Q N 1.087 120.891 119.800 0.006 0.000 2.293 20 Q HA 0.378 4.718 4.340 0.000 0.000 0.263 20 Q C 0.487 176.473 176.000 -0.024 0.000 1.002 20 Q CA 0.035 55.818 55.803 -0.034 0.000 0.910 20 Q CB 0.959 29.686 28.738 -0.019 0.000 1.185 20 Q HN 0.723 nan 8.270 nan 0.000 0.401 21 V N -0.046 119.841 119.914 -0.045 0.000 3.644 21 V HA 0.355 4.475 4.120 0.000 0.000 0.267 21 V C -0.059 176.020 176.094 -0.025 0.000 1.277 21 V CA 0.648 62.932 62.300 -0.027 0.000 1.096 21 V CB -0.493 31.314 31.823 -0.028 0.000 0.828 21 V HN 0.823 nan 8.190 nan 0.000 0.446 22 D N -1.611 118.768 120.400 -0.035 0.000 2.913 22 D HA 0.070 4.710 4.640 0.000 0.000 0.293 22 D C 0.821 177.103 176.300 -0.031 0.000 1.238 22 D CA -0.125 53.860 54.000 -0.025 0.000 0.738 22 D CB 0.623 41.411 40.800 -0.020 0.000 1.254 22 D HN -0.093 nan 8.370 nan 0.000 0.429 23 K N 0.142 120.530 120.400 -0.020 0.000 2.077 23 K HA -0.236 4.084 4.320 0.000 0.000 0.213 23 K C 1.176 177.760 176.600 -0.027 0.000 1.051 23 K CA 1.881 58.158 56.287 -0.018 0.000 0.929 23 K CB -0.802 31.693 32.500 -0.008 0.000 0.715 23 K HN 0.639 nan 8.250 nan 0.000 0.451 24 Q N 0.308 120.088 119.800 -0.033 0.000 2.281 24 Q HA 0.162 4.502 4.340 0.000 0.000 0.215 24 Q C 0.111 176.061 176.000 -0.083 0.000 0.867 24 Q CA 0.294 56.072 55.803 -0.042 0.000 0.940 24 Q CB 0.793 29.517 28.738 -0.022 0.000 1.111 24 Q HN 0.224 nan 8.270 nan 0.000 0.513 25 T N 1.359 115.853 114.554 -0.100 0.000 2.887 25 T HA 0.635 4.985 4.350 0.000 0.000 0.288 25 T C -0.313 174.254 174.700 -0.223 0.000 1.021 25 T CA -0.632 61.371 62.100 -0.163 0.000 1.000 25 T CB 2.238 71.049 68.868 -0.096 0.000 1.034 25 T HN -0.025 nan 8.240 nan 0.000 0.467 26 R N 0.866 121.116 120.500 -0.416 0.000 2.854 26 R HA 0.576 4.917 4.340 0.000 0.000 0.271 26 R C -0.913 175.218 176.300 -0.281 0.000 0.994 26 R CA -0.901 54.947 56.100 -0.421 0.000 0.945 26 R CB 2.219 32.096 30.300 -0.704 0.000 1.194 26 R HN 0.626 nan 8.270 nan 0.000 0.476 27 E N 2.665 122.846 120.200 -0.032 0.000 2.218 27 E HA 0.219 4.569 4.350 0.000 0.000 0.263 27 E C -1.673 175.065 176.600 0.229 0.000 0.879 27 E CA -0.754 55.725 56.400 0.132 0.000 0.762 27 E CB 1.645 31.386 29.700 0.068 0.000 1.166 27 E HN 0.300 nan 8.360 nan 0.000 0.415 28 L N 5.202 126.633 121.223 0.347 0.000 2.296 28 L HA 0.445 4.785 4.340 0.000 0.000 0.286 28 L C -1.581 175.452 176.870 0.272 0.000 1.023 28 L CA -0.535 54.463 54.840 0.262 0.000 0.812 28 L CB 1.596 43.751 42.059 0.159 0.000 1.223 28 L HN 0.317 nan 8.230 nan 0.000 0.421 29 V N 6.043 126.070 119.914 0.189 0.000 2.398 29 V HA 0.351 4.471 4.120 0.000 0.000 0.286 29 V C -1.126 175.090 176.094 0.203 0.000 1.026 29 V CA -0.424 61.980 62.300 0.174 0.000 0.868 29 V CB 1.213 33.085 31.823 0.081 0.000 0.982 29 V HN 0.713 nan 8.190 nan 0.000 0.443 30 Y N 5.943 126.304 120.300 0.102 0.000 2.326 30 Y HA 0.658 5.208 4.550 0.000 0.000 0.329 30 Y C -0.412 175.526 175.900 0.064 0.000 0.973 30 Y CA -0.728 57.391 58.100 0.032 0.000 1.162 30 Y CB 1.424 39.866 38.460 -0.029 0.000 1.147 30 Y HN 0.542 nan 8.280 nan 0.000 0.456 31 I N 5.996 126.469 120.570 -0.162 0.000 2.382 31 I HA 0.318 4.488 4.170 0.000 0.000 0.286 31 I C -0.621 175.375 176.117 -0.202 0.000 1.002 31 I CA -0.618 60.636 61.300 -0.076 0.000 1.135 31 I CB 1.397 39.372 38.000 -0.043 0.000 1.288 31 I HN 0.594 nan 8.210 nan 0.000 0.448 32 N N 3.803 122.465 118.700 -0.063 0.000 2.459 32 N HA 0.470 5.210 4.740 0.000 0.000 0.288 32 N C 0.978 176.496 175.510 0.014 0.000 1.186 32 N CA -0.013 53.006 53.050 -0.052 0.000 0.917 32 N CB 1.458 40.022 38.487 0.128 0.000 1.219 32 N HN 0.490 nan 8.380 nan 0.000 0.525 33 K N 1.005 121.414 120.400 0.016 0.000 2.001 33 K HA -0.044 4.277 4.320 0.000 0.000 0.208 33 K C 1.822 178.456 176.600 0.056 0.000 1.048 33 K CA 1.861 58.167 56.287 0.032 0.000 0.932 33 K CB -1.584 30.931 32.500 0.025 0.000 0.715 33 K HN 0.610 nan 8.250 nan 0.000 0.437 34 I N 0.583 121.192 120.570 0.065 0.000 2.053 34 I HA -0.426 3.744 4.170 0.000 0.000 0.236 34 I C 2.827 179.001 176.117 0.095 0.000 1.038 34 I CA 2.371 63.716 61.300 0.075 0.000 1.304 34 I CB -0.567 37.477 38.000 0.072 0.000 1.023 34 I HN 0.325 nan 8.210 nan 0.000 0.395 35 M N -0.255 119.409 119.600 0.106 0.000 2.261 35 M HA -0.296 4.184 4.480 0.000 0.000 0.245 35 M C 0.855 177.303 176.300 0.247 0.000 1.109 35 M CA 1.633 57.048 55.300 0.192 0.000 1.040 35 M CB -0.702 32.042 32.600 0.241 0.000 1.366 35 M HN 0.321 nan 8.290 nan 0.000 0.397 36 N N 0.715 119.504 118.700 0.150 0.000 2.699 36 N HA 0.192 4.932 4.740 0.000 0.000 0.317 36 N C -1.246 174.317 175.510 0.088 0.000 1.661 36 N CA 0.186 53.306 53.050 0.117 0.000 0.979 36 N CB 0.600 39.136 38.487 0.081 0.000 1.329 36 N HN 0.073 nan 8.380 nan 0.000 0.497 37 T N 0.158 114.773 114.554 0.100 0.000 2.901 37 T HA 0.408 4.758 4.350 0.000 0.000 0.293 37 T C 0.377 175.126 174.700 0.082 0.000 1.084 37 T CA -0.595 61.552 62.100 0.078 0.000 1.008 37 T CB 1.827 70.739 68.868 0.074 0.000 1.170 37 T HN 0.049 nan 8.240 nan 0.000 0.509 38 M N 2.837 122.476 119.600 0.065 0.000 2.455 38 M HA 0.246 4.727 4.480 0.000 0.000 0.331 38 M C -0.525 175.818 176.300 0.072 0.000 1.481 38 M CA -0.054 55.284 55.300 0.063 0.000 1.362 38 M CB -0.663 31.966 32.600 0.047 0.000 1.564 38 M HN 0.294 nan 8.290 nan 0.000 0.458 39 L N 3.356 124.634 121.223 0.091 0.000 2.410 39 L HA 0.098 4.438 4.340 0.000 0.000 0.273 39 L C 1.242 178.164 176.870 0.086 0.000 1.144 39 L CA 0.007 54.904 54.840 0.096 0.000 0.863 39 L CB 0.484 42.614 42.059 0.119 0.000 1.140 39 L HN 0.668 nan 8.230 nan 0.000 0.463 40 T N 1.733 116.334 114.554 0.077 0.000 3.057 40 T HA 0.058 4.408 4.350 0.000 0.000 0.254 40 T C 0.339 175.079 174.700 0.068 0.000 1.094 40 T CA 0.456 62.595 62.100 0.065 0.000 1.088 40 T CB 0.077 68.978 68.868 0.055 0.000 0.934 40 T HN 0.673 nan 8.240 nan 0.000 0.497 41 K N 0.330 120.779 120.400 0.081 0.000 2.571 41 K HA 0.504 4.824 4.320 0.000 0.000 0.289 41 K C -3.572 173.096 176.600 0.114 0.000 1.028 41 K CA -2.191 54.144 56.287 0.080 0.000 0.895 41 K CB 0.592 33.124 32.500 0.053 0.000 1.534 41 K HN -0.326 nan 8.250 nan 0.000 0.421 42 P HA 0.039 nan 4.420 nan 0.000 0.263 42 P C -1.002 176.482 177.300 0.307 0.000 1.195 42 P CA -0.265 62.959 63.100 0.207 0.000 0.762 42 P CB 0.624 32.473 31.700 0.247 0.000 0.799 43 V N 5.309 125.337 119.914 0.189 0.000 2.513 43 V HA 0.331 4.451 4.120 0.000 0.000 0.299 43 V C 0.225 176.274 176.094 -0.075 0.000 1.035 43 V CA -0.734 61.643 62.300 0.127 0.000 0.889 43 V CB 1.841 33.708 31.823 0.072 0.000 0.988 43 V HN 0.444 nan 8.190 nan 0.000 0.440 44 L N 5.434 126.508 121.223 -0.248 0.000 2.309 44 L HA 0.666 5.006 4.340 0.000 0.000 0.282 44 L C -0.710 175.978 176.870 -0.304 0.000 1.036 44 L CA -0.382 54.118 54.840 -0.565 0.000 0.806 44 L CB 1.592 42.893 42.059 -1.263 0.000 1.220 44 L HN 0.631 nan 8.230 nan 0.000 0.429 45 M N 5.812 125.244 119.600 -0.281 0.000 2.326 45 M HA 0.495 4.975 4.480 0.000 0.000 0.292 45 M C -1.285 174.885 176.300 -0.217 0.000 1.081 45 M CA -0.313 54.916 55.300 -0.118 0.000 0.919 45 M CB 2.617 35.203 32.600 -0.024 0.000 1.634 45 M HN 0.516 nan 8.290 nan 0.000 0.451 46 M N 3.908 123.430 119.600 -0.131 0.000 2.433 46 M HA 0.738 5.218 4.480 0.000 0.000 0.290 46 M C -1.419 174.797 176.300 -0.140 0.000 1.173 46 M CA -0.565 54.576 55.300 -0.264 0.000 0.905 46 M CB 2.521 35.032 32.600 -0.147 0.000 1.692 46 M HN 0.660 nan 8.290 nan 0.000 0.462 47 F N -0.801 119.014 119.950 -0.225 0.000 2.713 47 F HA 0.632 5.159 4.527 0.000 0.000 0.311 47 F C -1.352 174.320 175.800 -0.214 0.000 1.141 47 F CA -1.193 56.682 58.000 -0.209 0.000 0.939 47 F CB 0.912 39.714 39.000 -0.330 0.000 1.325 47 F HN 0.395 nan 8.300 nan 0.000 0.453 48 N N 1.192 119.972 118.700 0.133 0.000 2.493 48 N HA 0.675 5.415 4.740 0.000 0.000 0.275 48 N C -1.357 174.178 175.510 0.042 0.000 1.186 48 N CA -0.270 52.791 53.050 0.018 0.000 0.978 48 N CB 2.170 40.638 38.487 -0.032 0.000 1.184 48 N HN 0.854 nan 8.380 nan 0.000 0.487 49 I N -0.432 120.100 120.570 -0.063 0.000 2.775 49 I HA 0.038 4.209 4.170 0.000 0.000 0.295 49 I C 0.600 176.666 176.117 -0.085 0.000 1.287 49 I CA -0.360 60.829 61.300 -0.186 0.000 1.029 49 I CB 1.729 39.527 38.000 -0.336 0.000 1.282 49 I HN 0.553 nan 8.210 nan 0.000 0.426 50 S N 3.978 119.636 115.700 -0.070 0.000 2.720 50 S HA 0.488 4.958 4.470 0.000 0.000 0.222 50 S C 0.307 175.070 174.600 0.272 0.000 0.958 50 S CA 0.345 58.627 58.200 0.137 0.000 0.943 50 S CB -0.471 62.813 63.200 0.140 0.000 0.779 50 S HN 1.035 nan 8.310 nan 0.000 0.526 51 G N 1.120 110.028 108.800 0.180 0.000 2.466 51 G HA2 0.496 4.456 3.960 0.000 0.000 0.291 51 G HA3 0.496 4.456 3.960 0.000 0.000 0.291 51 G C -3.614 171.029 174.900 -0.428 0.000 1.460 51 G CA -1.102 44.033 45.100 0.058 0.000 0.791 51 G HN 0.055 nan 8.290 nan 0.000 0.505 52 P HA 0.384 nan 4.420 nan 0.000 0.275 52 P C -0.141 177.052 177.300 -0.178 0.000 1.227 52 P CA -0.134 62.536 63.100 -0.716 0.000 0.781 52 P CB 1.369 32.733 31.700 -0.559 0.000 0.906 53 I N 3.892 124.399 120.570 -0.105 0.000 2.575 53 I HA 0.172 4.342 4.170 0.000 0.000 0.285 53 I C 1.894 178.060 176.117 0.081 0.000 1.085 53 I CA -0.106 61.194 61.300 -0.001 0.000 1.403 53 I CB 0.729 38.665 38.000 -0.106 0.000 1.409 53 I HN 0.440 nan 8.210 nan 0.000 0.557 54 R N 2.324 122.856 120.500 0.053 0.000 2.509 54 R HA 0.422 4.762 4.340 0.000 0.000 0.297 54 R C -0.068 176.339 176.300 0.180 0.000 0.951 54 R CA -0.240 55.976 56.100 0.192 0.000 1.103 54 R CB 0.855 31.237 30.300 0.135 0.000 1.283 54 R HN 0.477 nan 8.270 nan 0.000 0.534 55 S N 0.115 115.723 115.700 -0.154 0.000 2.560 55 S HA 0.437 4.907 4.470 0.000 0.000 0.283 55 S C -1.733 172.662 174.600 -0.341 0.000 1.141 55 S CA -0.526 57.603 58.200 -0.118 0.000 0.902 55 S CB 2.143 65.355 63.200 0.019 0.000 1.104 55 S HN 0.051 nan 8.310 nan 0.000 0.454 56 V N 3.512 123.260 119.914 -0.277 0.000 2.638 56 V HA 0.790 4.910 4.120 0.000 0.000 0.306 56 V C -0.273 175.759 176.094 -0.104 0.000 1.052 56 V CA -0.406 61.693 62.300 -0.335 0.000 0.885 56 V CB 2.027 33.630 31.823 -0.366 0.000 0.999 56 V HN 0.931 nan 8.190 nan 0.000 0.424 57 T N 3.745 118.187 114.554 -0.187 0.000 2.883 57 T HA 0.602 4.952 4.350 0.000 0.000 0.296 57 T C -0.616 174.030 174.700 -0.089 0.000 1.117 57 T CA -0.892 61.183 62.100 -0.042 0.000 1.006 57 T CB 2.070 70.922 68.868 -0.027 0.000 1.191 57 T HN 0.567 nan 8.240 nan 0.000 0.508 58 R N 0.798 121.310 120.500 0.019 0.000 2.604 58 R HA 0.734 5.074 4.340 0.000 0.000 0.287 58 R C -0.467 175.827 176.300 -0.010 0.000 0.970 58 R CA -0.931 55.172 56.100 0.006 0.000 0.946 58 R CB 1.507 31.849 30.300 0.069 0.000 1.127 58 R HN 0.430 nan 8.270 nan 0.000 0.473 59 K N 0.657 121.046 120.400 -0.019 0.000 2.444 59 K HA 0.227 4.547 4.320 0.000 0.000 0.252 59 K C -0.730 175.857 176.600 -0.022 0.000 0.993 59 K CA -1.026 55.250 56.287 -0.018 0.000 0.847 59 K CB 1.805 34.295 32.500 -0.017 0.000 1.340 59 K HN 0.445 nan 8.250 nan 0.000 0.446 60 N N 1.221 119.908 118.700 -0.022 0.000 2.441 60 N HA -0.032 4.708 4.740 0.000 0.000 0.251 60 N C 0.132 175.630 175.510 -0.021 0.000 1.242 60 N CA 0.253 53.288 53.050 -0.025 0.000 0.898 60 N CB 0.636 39.110 38.487 -0.022 0.000 1.100 60 N HN 0.468 nan 8.380 nan 0.000 0.443 61 N N 1.994 120.680 118.700 -0.023 0.000 2.443 61 N HA -0.178 4.562 4.740 0.000 0.000 0.184 61 N C 0.934 176.435 175.510 -0.015 0.000 1.037 61 N CA 0.844 53.885 53.050 -0.016 0.000 0.896 61 N CB -0.423 38.054 38.487 -0.016 0.000 0.959 61 N HN 0.689 nan 8.380 nan 0.000 0.442 62 N N 0.451 119.140 118.700 -0.018 0.000 2.443 62 N HA -0.114 4.627 4.740 0.000 0.000 0.184 62 N C 1.487 176.984 175.510 -0.022 0.000 1.037 62 N CA 0.438 53.477 53.050 -0.019 0.000 0.896 62 N CB -0.602 37.874 38.487 -0.019 0.000 0.959 62 N HN 0.115 nan 8.380 nan 0.000 0.442 63 L N 0.617 121.827 121.223 -0.022 0.000 2.131 63 L HA 0.016 4.356 4.340 0.000 0.000 0.210 63 L C 2.620 179.473 176.870 -0.028 0.000 1.092 63 L CA 1.243 56.067 54.840 -0.027 0.000 0.759 63 L CB -0.563 41.481 42.059 -0.024 0.000 0.903 63 L HN 0.220 nan 8.230 nan 0.000 0.435 64 R N -0.510 119.978 120.500 -0.020 0.000 2.094 64 R HA -0.212 4.128 4.340 0.000 0.000 0.239 64 R C 1.753 178.038 176.300 -0.024 0.000 1.137 64 R CA 2.270 58.358 56.100 -0.020 0.000 0.943 64 R CB -0.261 30.032 30.300 -0.013 0.000 0.850 64 R HN 0.351 nan 8.270 nan 0.000 0.433 65 D N -0.566 119.820 120.400 -0.023 0.000 2.149 65 D HA -0.059 4.581 4.640 0.000 0.000 0.201 65 D C 2.041 178.325 176.300 -0.027 0.000 0.972 65 D CA 0.882 54.868 54.000 -0.024 0.000 0.835 65 D CB -0.020 40.768 40.800 -0.020 0.000 0.966 65 D HN 0.211 nan 8.370 nan 0.000 0.476 66 R N 0.099 120.579 120.500 -0.033 0.000 2.080 66 R HA -0.088 4.252 4.340 0.000 0.000 0.236 66 R C 2.373 178.641 176.300 -0.053 0.000 1.137 66 R CA 1.047 57.121 56.100 -0.043 0.000 0.943 66 R CB -0.364 29.905 30.300 -0.051 0.000 0.846 66 R HN 0.220 nan 8.270 nan 0.000 0.431 67 I N 0.673 121.207 120.570 -0.060 0.000 2.179 67 I HA -0.301 3.869 4.170 0.000 0.000 0.242 67 I C 2.571 178.683 176.117 -0.008 0.000 1.088 67 I CA 1.311 62.570 61.300 -0.067 0.000 1.357 67 I CB -0.299 37.667 38.000 -0.056 0.000 1.051 67 I HN 0.153 nan 8.210 nan 0.000 0.409 68 K N 1.127 121.522 120.400 -0.008 0.000 2.103 68 K HA -0.219 4.101 4.320 0.000 0.000 0.207 68 K C 2.280 178.890 176.600 0.017 0.000 1.048 68 K CA 1.910 58.198 56.287 0.000 0.000 0.930 68 K CB -0.096 32.388 32.500 -0.028 0.000 0.716 68 K HN 0.431 nan 8.250 nan 0.000 0.444 69 S N 0.216 115.922 115.700 0.009 0.000 2.399 69 S HA -0.128 4.342 4.470 0.000 0.000 0.231 69 S C 1.744 176.375 174.600 0.051 0.000 1.022 69 S CA 0.976 59.184 58.200 0.013 0.000 0.983 69 S CB -0.159 63.039 63.200 -0.003 0.000 0.803 69 S HN 0.185 nan 8.310 nan 0.000 0.480 70 K N 2.507 122.971 120.400 0.106 0.000 1.985 70 K HA 0.093 4.413 4.320 0.000 0.000 0.210 70 K C -0.573 176.200 176.600 0.288 0.000 1.047 70 K CA 1.390 57.817 56.287 0.234 0.000 0.932 70 K CB -1.572 31.157 32.500 0.383 0.000 0.716 70 K HN 0.338 nan 8.250 nan 0.000 0.439 71 P HA -0.065 nan 4.420 nan 0.000 0.216 71 P C 0.459 177.921 177.300 0.269 0.000 1.153 71 P CA 1.155 64.501 63.100 0.410 0.000 0.844 71 P CB 0.111 32.013 31.700 0.337 0.000 0.787 72 D N -0.263 120.212 120.400 0.124 0.000 2.104 72 D HA -0.181 4.459 4.640 0.000 0.000 0.194 72 D C 1.901 178.222 176.300 0.034 0.000 0.994 72 D CA 1.211 55.243 54.000 0.053 0.000 0.830 72 D CB -0.491 40.298 40.800 -0.018 0.000 0.959 72 D HN 0.281 nan 8.370 nan 0.000 0.452 73 E N 0.041 120.237 120.200 -0.006 0.000 2.058 73 E HA -0.195 4.155 4.350 0.000 0.000 0.194 73 E C 2.196 178.708 176.600 -0.147 0.000 0.997 73 E CA 0.823 57.181 56.400 -0.070 0.000 0.801 73 E CB 0.070 29.728 29.700 -0.069 0.000 0.746 73 E HN 0.230 nan 8.360 nan 0.000 0.450 74 Q N -0.236 119.422 119.800 -0.237 0.000 2.061 74 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 74 Q C 2.057 177.783 176.000 -0.457 0.000 0.984 74 Q CA 1.390 56.910 55.803 -0.471 0.000 0.846 74 Q CB -0.371 27.859 28.738 -0.847 0.000 0.902 74 Q HN 0.339 nan 8.270 nan 0.000 0.421 75 F N 1.158 120.958 119.950 -0.250 0.000 2.325 75 F HA -0.098 4.429 4.527 0.000 0.000 0.299 75 F C 1.867 177.540 175.800 -0.213 0.000 1.090 75 F CA 0.746 58.601 58.000 -0.243 0.000 1.392 75 F CB -0.012 38.877 39.000 -0.185 0.000 1.053 75 F HN 0.042 nan 8.300 nan 0.000 0.521 76 D N -0.081 120.296 120.400 -0.038 0.000 2.178 76 D HA -0.161 4.479 4.640 0.000 0.000 0.201 76 D C 1.917 178.131 176.300 -0.143 0.000 0.980 76 D CA 0.986 54.937 54.000 -0.080 0.000 0.842 76 D CB -0.389 40.362 40.800 -0.081 0.000 0.948 76 D HN 0.368 nan 8.370 nan 0.000 0.472 77 Q N -0.391 119.296 119.800 -0.188 0.000 2.500 77 Q HA 0.020 4.360 4.340 0.000 0.000 0.213 77 Q C 1.695 177.557 176.000 -0.230 0.000 0.974 77 Q CA 0.347 56.025 55.803 -0.209 0.000 0.918 77 Q CB 0.228 28.824 28.738 -0.236 0.000 0.980 77 Q HN 0.347 nan 8.270 nan 0.000 0.505 78 L N -0.520 120.551 121.223 -0.253 0.000 2.556 78 L HA 0.141 4.481 4.340 0.000 0.000 0.226 78 L C 0.539 177.297 176.870 -0.186 0.000 1.089 78 L CA 0.055 54.728 54.840 -0.277 0.000 0.864 78 L CB 0.363 42.145 42.059 -0.462 0.000 1.067 78 L HN 0.103 nan 8.230 nan 0.000 0.477 79 E N 0.719 120.823 120.200 -0.159 0.000 2.322 79 E HA 0.364 4.714 4.350 0.000 0.000 0.257 79 E C -0.229 176.237 176.600 -0.223 0.000 1.155 79 E CA -0.521 55.790 56.400 -0.150 0.000 0.936 79 E CB 0.874 30.502 29.700 -0.119 0.000 1.130 79 E HN 0.062 nan 8.360 nan 0.000 0.465 80 R N 1.498 121.828 120.500 -0.282 0.000 2.754 80 R HA 0.110 4.451 4.340 0.000 0.000 0.255 80 R C -1.274 174.584 176.300 -0.737 0.000 1.723 80 R CA -0.314 55.462 56.100 -0.539 0.000 1.596 80 R CB 0.556 30.664 30.300 -0.319 0.000 1.424 80 R HN 0.393 nan 8.270 nan 0.000 0.662 81 D N 1.397 121.414 120.400 -0.637 0.000 2.441 81 D HA 0.028 4.668 4.640 0.000 0.000 0.221 81 D C -0.179 175.655 176.300 -0.777 0.000 1.156 81 D CA -0.287 53.416 54.000 -0.495 0.000 0.896 81 D CB 0.492 41.167 40.800 -0.208 0.000 1.028 81 D HN 0.381 nan 8.370 nan 0.000 0.509 82 Y N 1.586 121.219 120.300 -1.112 0.000 2.706 82 Y HA 0.109 4.659 4.550 0.000 0.000 0.362 82 Y C 1.292 176.836 175.900 -0.594 0.000 1.107 82 Y CA -0.383 57.103 58.100 -1.023 0.000 1.477 82 Y CB -0.127 37.495 38.460 -1.396 0.000 1.326 82 Y HN 0.103 nan 8.280 nan 0.000 0.499 83 S N 0.120 115.726 115.700 -0.158 0.000 2.634 83 S HA 0.013 4.483 4.470 0.000 0.000 0.261 83 S C 0.563 175.194 174.600 0.052 0.000 1.271 83 S CA -0.414 57.868 58.200 0.137 0.000 0.985 83 S CB 0.285 63.599 63.200 0.189 0.000 0.968 83 S HN 0.605 nan 8.310 nan 0.000 0.568 84 D N -0.612 119.844 120.400 0.094 0.000 3.070 84 D HA -0.171 4.469 4.640 0.000 0.000 0.220 84 D C 0.113 176.434 176.300 0.036 0.000 1.176 84 D CA 1.037 55.068 54.000 0.052 0.000 0.924 84 D CB -1.091 39.721 40.800 0.020 0.000 1.124 84 D HN 0.554 nan 8.370 nan 0.000 0.411 85 Q N -0.256 119.576 119.800 0.054 0.000 2.373 85 Q HA 0.462 4.802 4.340 0.000 0.000 0.255 85 Q C 0.450 176.485 176.000 0.060 0.000 0.980 85 Q CA 0.546 56.374 55.803 0.041 0.000 0.882 85 Q CB 0.796 29.567 28.738 0.055 0.000 1.249 85 Q HN 0.316 nan 8.270 nan 0.000 0.438 86 M N 1.808 121.432 119.600 0.041 0.000 3.266 86 M HA 0.594 5.074 4.480 0.000 0.000 0.260 86 M C -0.314 176.012 176.300 0.043 0.000 1.319 86 M CA 0.820 56.141 55.300 0.034 0.000 1.412 86 M CB -0.934 31.674 32.600 0.013 0.000 1.113 86 M HN 0.830 nan 8.290 nan 0.000 0.588 93 I N 3.046 123.671 120.570 0.092 0.000 2.545 93 I HA 0.484 4.654 4.170 0.000 0.000 0.292 93 I C -0.577 175.568 176.117 0.048 0.000 1.040 93 I CA -0.719 60.616 61.300 0.058 0.000 1.068 93 I CB 2.067 40.109 38.000 0.071 0.000 1.251 93 I HN 0.311 nan 8.210 nan 0.000 0.424 94 K N 5.645 126.026 120.400 -0.031 0.000 2.244 94 K HA 0.534 4.854 4.320 0.000 0.000 0.260 94 K C -1.622 174.810 176.600 -0.280 0.000 0.951 94 K CA -0.799 55.447 56.287 -0.068 0.000 0.826 94 K CB 2.186 34.721 32.500 0.058 0.000 1.108 94 K HN 0.319 nan 8.250 nan 0.000 0.433 95 Y N 1.093 121.171 120.300 -0.370 0.000 2.457 95 Y HA 0.471 5.021 4.550 0.000 0.000 0.333 95 Y C -0.469 175.001 175.900 -0.717 0.000 1.119 95 Y CA -0.696 57.221 58.100 -0.304 0.000 1.143 95 Y CB 1.261 39.617 38.460 -0.174 0.000 1.230 95 Y HN 0.383 nan 8.280 nan 0.000 0.469 96 F N 1.432 121.535 119.950 0.256 0.000 2.730 96 F HA 0.502 5.029 4.527 0.000 0.000 0.335 96 F C -0.536 175.410 175.800 0.243 0.000 1.212 96 F CA -1.118 57.017 58.000 0.225 0.000 1.016 96 F CB 1.479 40.615 39.000 0.227 0.000 1.290 96 F HN 0.212 nan 8.300 nan 0.000 0.495 97 K N 1.380 121.905 120.400 0.209 0.000 2.352 97 K HA 0.754 5.074 4.320 0.000 0.000 0.240 97 K C -1.502 174.923 176.600 -0.291 0.000 1.017 97 K CA -1.071 55.210 56.287 -0.009 0.000 0.851 97 K CB 2.773 35.281 32.500 0.014 0.000 1.261 97 K HN 0.640 nan 8.250 nan 0.000 0.451 98 D N -1.410 118.688 120.400 -0.505 0.000 2.643 98 D HA 0.206 4.846 4.640 0.000 0.000 0.283 98 D C 0.385 176.473 176.300 -0.354 0.000 1.242 98 D CA -0.197 53.483 54.000 -0.535 0.000 0.863 98 D CB 1.282 41.416 40.800 -1.110 0.000 1.382 98 D HN 0.457 nan 8.370 nan 0.000 0.444 99 E N -0.630 119.364 120.200 -0.342 0.000 2.265 99 E HA -0.121 4.229 4.350 0.000 0.000 0.196 99 E C 0.816 177.023 176.600 -0.655 0.000 0.996 99 E CA 2.029 58.120 56.400 -0.516 0.000 0.832 99 E CB -0.705 28.591 29.700 -0.674 0.000 0.756 99 E HN 0.618 nan 8.360 nan 0.000 0.491 100 H N -2.935 116.164 119.070 0.048 0.000 3.230 100 H HA 0.384 4.940 4.556 0.000 0.000 0.259 100 H C -0.454 175.089 175.328 0.358 0.000 1.195 100 H CA -0.088 56.096 56.048 0.227 0.000 1.112 100 H CB 0.369 30.334 29.762 0.339 0.000 1.638 100 H HN 0.575 nan 8.280 nan 0.000 0.624 101 Y N -1.854 118.623 120.300 0.294 0.000 2.625 101 Y HA 0.750 5.300 4.550 0.000 0.000 0.338 101 Y C -1.124 174.872 175.900 0.161 0.000 1.123 101 Y CA -1.861 56.350 58.100 0.184 0.000 1.046 101 Y CB 1.480 40.054 38.460 0.191 0.000 1.299 101 Y HN -0.119 nan 8.280 nan 0.000 0.464 102 S N 1.447 117.408 115.700 0.436 0.000 2.614 102 S HA 0.798 5.268 4.470 0.000 0.000 0.275 102 S C -2.241 172.585 174.600 0.377 0.000 1.161 102 S CA -0.463 57.986 58.200 0.416 0.000 0.969 102 S CB 1.086 64.526 63.200 0.400 0.000 1.059 102 S HN 0.805 nan 8.310 nan 0.000 0.482 103 V N 3.739 123.929 119.914 0.459 0.000 2.789 103 V HA 0.870 4.990 4.120 0.000 0.000 0.311 103 V C -0.458 175.824 176.094 0.315 0.000 1.073 103 V CA -0.642 61.824 62.300 0.277 0.000 0.921 103 V CB 2.199 34.220 31.823 0.331 0.000 1.009 103 V HN 0.994 nan 8.190 nan 0.000 0.426 104 S N 2.437 118.197 115.700 0.101 0.000 2.547 104 S HA 0.612 5.082 4.470 0.000 0.000 0.281 104 S C -0.964 173.598 174.600 -0.062 0.000 1.118 104 S CA -0.675 57.471 58.200 -0.090 0.000 0.947 104 S CB 1.506 64.491 63.200 -0.358 0.000 1.053 104 S HN 0.994 nan 8.310 nan 0.000 0.482 105 C N 4.929 124.235 119.300 0.010 0.000 2.382 105 C HA 0.949 5.409 4.460 0.000 0.000 0.327 105 C C -1.208 173.841 174.990 0.098 0.000 1.250 105 C CA 0.178 59.221 59.018 0.043 0.000 1.707 105 C CB 0.677 28.471 27.740 0.091 0.000 2.272 105 C HN 1.078 nan 8.230 nan 0.000 0.506 106 Q N 3.852 123.761 119.800 0.181 0.000 2.721 106 Q HA 0.258 4.598 4.340 0.000 0.000 0.282 106 Q C -1.617 174.449 176.000 0.110 0.000 0.932 106 Q CA -0.454 55.466 55.803 0.195 0.000 0.816 106 Q CB 0.447 29.222 28.738 0.062 0.000 1.506 106 Q HN 0.817 nan 8.270 nan 0.000 0.399 107 N N 0.236 118.861 118.700 -0.125 0.000 2.407 107 N HA 0.206 4.946 4.740 0.000 0.000 0.250 107 N C 1.444 176.873 175.510 -0.134 0.000 1.236 107 N CA 1.276 54.111 53.050 -0.358 0.000 0.879 107 N CB 0.552 38.819 38.487 -0.368 0.000 1.088 107 N HN 0.812 nan 8.380 nan 0.000 0.450 108 G N 0.966 109.701 108.800 -0.108 0.000 2.529 108 G HA2 -0.382 3.578 3.960 0.000 0.000 0.219 108 G HA3 -0.382 3.578 3.960 0.000 0.000 0.219 108 G C 1.616 176.499 174.900 -0.028 0.000 1.177 108 G CA 1.407 46.486 45.100 -0.036 0.000 0.773 108 G HN 0.658 nan 8.290 nan 0.000 0.573 109 S N 0.308 115.974 115.700 -0.057 0.000 2.380 109 S HA -0.203 4.267 4.470 0.000 0.000 0.229 109 S C 2.272 176.865 174.600 -0.013 0.000 1.043 109 S CA 1.944 60.120 58.200 -0.039 0.000 1.038 109 S CB -0.763 62.402 63.200 -0.058 0.000 0.872 109 S HN 0.183 nan 8.310 nan 0.000 0.456 110 V N 1.928 121.832 119.914 -0.016 0.000 2.307 110 V HA -0.093 4.027 4.120 0.000 0.000 0.245 110 V C 2.526 178.649 176.094 0.049 0.000 1.045 110 V CA 1.744 64.052 62.300 0.013 0.000 1.024 110 V CB -1.006 30.822 31.823 0.009 0.000 0.651 110 V HN 0.509 nan 8.190 nan 0.000 0.449 111 L N 0.599 121.859 121.223 0.061 0.000 2.012 111 L HA -0.194 4.147 4.340 0.000 0.000 0.210 111 L C 2.423 179.422 176.870 0.215 0.000 1.073 111 L CA 2.281 57.204 54.840 0.138 0.000 0.748 111 L CB -0.867 41.275 42.059 0.137 0.000 0.891 111 L HN 0.281 nan 8.230 nan 0.000 0.431 112 K N -0.664 119.804 120.400 0.114 0.000 2.032 112 K HA -0.174 4.146 4.320 0.000 0.000 0.209 112 K C 2.015 178.655 176.600 0.065 0.000 1.048 112 K CA 1.785 58.102 56.287 0.050 0.000 0.927 112 K CB -0.351 32.145 32.500 -0.007 0.000 0.712 112 K HN 0.572 nan 8.250 nan 0.000 0.441 113 S N -0.105 115.630 115.700 0.059 0.000 2.481 113 S HA -0.037 4.434 4.470 0.000 0.000 0.231 113 S C 1.521 176.166 174.600 0.075 0.000 0.996 113 S CA 1.607 59.837 58.200 0.051 0.000 0.942 113 S CB -0.172 63.046 63.200 0.030 0.000 0.768 113 S HN 0.369 nan 8.310 nan 0.000 0.520 114 K N -0.076 120.392 120.400 0.113 0.000 2.932 114 K HA 0.556 4.876 4.320 0.000 0.000 0.194 114 K C 0.549 177.242 176.600 0.155 0.000 1.132 114 K CA -0.261 56.093 56.287 0.113 0.000 1.071 114 K CB -1.498 31.047 32.500 0.075 0.000 0.727 114 K HN 0.200 nan 8.250 nan 0.000 0.441 115 F N 1.612 121.580 119.950 0.029 0.000 2.045 115 F HA -0.266 4.261 4.527 0.000 0.000 0.297 115 F C 2.564 178.400 175.800 0.060 0.000 1.114 115 F CA 3.064 61.087 58.000 0.038 0.000 1.207 115 F CB -0.332 38.689 39.000 0.034 0.000 0.964 115 F HN 0.359 nan 8.300 nan 0.000 0.486 116 A N -0.370 122.557 122.820 0.179 0.000 1.933 116 A HA -0.158 4.163 4.320 0.000 0.000 0.218 116 A C 2.301 179.903 177.584 0.028 0.000 1.175 116 A CA 2.679 54.766 52.037 0.083 0.000 0.628 116 A CB -1.361 17.717 19.000 0.130 0.000 0.814 116 A HN 0.434 nan 8.150 nan 0.000 0.444 117 K N 0.238 120.662 120.400 0.039 0.000 2.002 117 K HA -0.001 4.319 4.320 0.000 0.000 0.209 117 K C 1.889 178.496 176.600 0.010 0.000 1.048 117 K CA 1.495 57.797 56.287 0.024 0.000 0.930 117 K CB -1.172 31.346 32.500 0.030 0.000 0.714 117 K HN 0.522 nan 8.250 nan 0.000 0.438 118 I N 0.312 120.888 120.570 0.010 0.000 2.118 118 I HA -0.301 3.869 4.170 0.000 0.000 0.241 118 I C 2.541 178.680 176.117 0.038 0.000 1.070 118 I CA 1.355 62.667 61.300 0.022 0.000 1.327 118 I CB -0.294 37.709 38.000 0.006 0.000 1.034 118 I HN 0.190 nan 8.210 nan 0.000 0.405 119 L N 1.139 122.331 121.223 -0.051 0.000 2.046 119 L HA -0.229 4.111 4.340 0.000 0.000 0.208 119 L C 2.953 179.902 176.870 0.131 0.000 1.077 119 L CA 2.523 57.369 54.840 0.011 0.000 0.747 119 L CB -1.283 40.659 42.059 -0.196 0.000 0.896 119 L HN 0.228 nan 8.230 nan 0.000 0.432 120 K N -1.065 119.374 120.400 0.065 0.000 2.097 120 K HA -0.175 4.145 4.320 0.000 0.000 0.206 120 K C 2.427 179.048 176.600 0.035 0.000 1.049 120 K CA 1.621 57.942 56.287 0.057 0.000 0.933 120 K CB -1.499 31.016 32.500 0.025 0.000 0.717 120 K HN 0.350 nan 8.250 nan 0.000 0.442 121 S N 0.280 115.973 115.700 -0.012 0.000 2.402 121 S HA -0.218 4.252 4.470 0.000 0.000 0.233 121 S C 1.690 176.212 174.600 -0.130 0.000 1.030 121 S CA 1.891 60.026 58.200 -0.109 0.000 1.003 121 S CB -0.447 62.673 63.200 -0.133 0.000 0.813 121 S HN 0.839 nan 8.310 nan 0.000 0.477 122 H N 0.500 119.630 119.070 0.099 0.000 2.526 122 H HA 0.335 4.892 4.556 0.000 0.000 0.274 122 H C 0.883 176.268 175.328 0.095 0.000 0.999 122 H CA 0.818 56.928 56.048 0.104 0.000 1.157 122 H CB -0.201 29.604 29.762 0.072 0.000 1.407 122 H HN 0.542 nan 8.280 nan 0.000 0.568 123 D N -0.146 120.350 120.400 0.161 0.000 2.809 123 D HA -0.246 4.394 4.640 0.000 0.000 0.234 123 D C -0.456 175.936 176.300 0.153 0.000 1.111 123 D CA 0.534 54.602 54.000 0.115 0.000 0.726 123 D CB -2.788 38.066 40.800 0.089 0.000 1.089 123 D HN 0.560 nan 8.370 nan 0.000 0.436 124 Y N 0.457 120.779 120.300 0.037 0.000 2.587 124 Y HA 0.524 5.074 4.550 0.000 0.000 0.328 124 Y C 1.638 177.543 175.900 0.009 0.000 0.980 124 Y CA 0.380 58.486 58.100 0.011 0.000 1.272 124 Y CB 1.351 39.790 38.460 -0.034 0.000 1.094 124 Y HN 0.154 nan 8.280 nan 0.000 0.503 125 T N 1.893 116.309 114.554 -0.229 0.000 2.901 125 T HA -0.085 4.265 4.350 0.000 0.000 0.252 125 T C 0.267 174.870 174.700 -0.162 0.000 1.035 125 T CA 0.373 62.387 62.100 -0.144 0.000 1.142 125 T CB -0.195 68.617 68.868 -0.092 0.000 0.869 125 T HN 0.595 nan 8.240 nan 0.000 0.442 126 D N 2.258 122.501 120.400 -0.262 0.000 2.854 126 D HA -0.061 4.579 4.640 0.000 0.000 0.243 126 D C 1.365 177.638 176.300 -0.047 0.000 1.243 126 D CA 0.438 54.348 54.000 -0.151 0.000 0.883 126 D CB 0.591 41.285 40.800 -0.175 0.000 1.145 126 D HN 0.371 nan 8.370 nan 0.000 0.555 127 K N 4.162 124.563 120.400 0.000 0.000 2.044 127 K HA -0.268 4.052 4.320 0.000 0.000 0.210 127 K C 2.433 179.079 176.600 0.077 0.000 1.049 127 K CA 2.470 58.785 56.287 0.048 0.000 0.927 127 K CB -1.141 31.379 32.500 0.034 0.000 0.713 127 K HN 0.634 nan 8.250 nan 0.000 0.443 128 K N 0.951 121.386 120.400 0.060 0.000 2.063 128 K HA -0.097 4.223 4.320 0.000 0.000 0.208 128 K C 2.619 179.292 176.600 0.121 0.000 1.048 128 K CA 2.110 58.440 56.287 0.072 0.000 0.928 128 K CB -1.198 31.333 32.500 0.053 0.000 0.713 128 K HN 0.568 nan 8.250 nan 0.000 0.442 129 S N 0.740 116.535 115.700 0.159 0.000 2.368 129 S HA -0.075 4.395 4.470 0.000 0.000 0.225 129 S C 2.104 177.003 174.600 0.498 0.000 1.030 129 S CA 1.460 59.852 58.200 0.319 0.000 0.999 129 S CB -0.385 63.029 63.200 0.357 0.000 0.844 129 S HN 0.511 nan 8.310 nan 0.000 0.459 130 I N 2.021 122.846 120.570 0.426 0.000 2.286 130 I HA -0.196 3.974 4.170 0.000 0.000 0.248 130 I C 3.074 179.438 176.117 0.413 0.000 1.115 130 I CA 1.647 63.243 61.300 0.493 0.000 1.392 130 I CB -0.916 37.286 38.000 0.337 0.000 1.065 130 I HN 0.427 nan 8.210 nan 0.000 0.418 131 E N 1.383 121.718 120.200 0.225 0.000 2.072 131 E HA -0.140 4.210 4.350 0.000 0.000 0.191 131 E C 2.345 178.954 176.600 0.015 0.000 0.985 131 E CA 1.384 57.839 56.400 0.092 0.000 0.801 131 E CB -0.863 28.861 29.700 0.040 0.000 0.750 131 E HN 0.585 nan 8.360 nan 0.000 0.452 132 A N -0.181 122.661 122.820 0.037 0.000 1.873 132 A HA -0.104 4.216 4.320 0.000 0.000 0.218 132 A C 2.326 179.847 177.584 -0.105 0.000 1.193 132 A CA 1.812 53.798 52.037 -0.085 0.000 0.629 132 A CB -0.886 18.101 19.000 -0.022 0.000 0.826 132 A HN 0.607 nan 8.150 nan 0.000 0.447 133 Y N -0.460 119.917 120.300 0.128 0.000 2.165 133 Y HA -0.203 4.348 4.550 0.000 0.000 0.286 133 Y C 2.495 178.353 175.900 -0.071 0.000 1.155 133 Y CA 1.841 60.025 58.100 0.140 0.000 1.164 133 Y CB -0.288 38.372 38.460 0.334 0.000 0.978 133 Y HN 0.539 nan 8.280 nan 0.000 0.513 134 E N 0.590 120.751 120.200 -0.066 0.000 2.153 134 E HA -0.245 4.105 4.350 0.000 0.000 0.194 134 E C 2.160 178.584 176.600 -0.293 0.000 0.988 134 E CA 1.412 57.539 56.400 -0.455 0.000 0.811 134 E CB -0.027 29.447 29.700 -0.376 0.000 0.746 134 E HN 0.402 nan 8.360 nan 0.000 0.466 135 K N -0.971 119.263 120.400 -0.277 0.000 2.128 135 K HA -0.063 4.257 4.320 0.000 0.000 0.202 135 K C 1.329 177.736 176.600 -0.321 0.000 1.050 135 K CA 0.913 56.969 56.287 -0.385 0.000 0.966 135 K CB 0.038 32.148 32.500 -0.649 0.000 0.759 135 K HN 0.237 nan 8.250 nan 0.000 0.454 136 Y N -1.155 119.119 120.300 -0.044 0.000 2.481 136 Y HA 0.057 4.607 4.550 0.000 0.000 0.258 136 Y C 2.148 178.044 175.900 -0.006 0.000 1.103 136 Y CA -0.608 57.476 58.100 -0.027 0.000 1.287 136 Y CB 0.476 38.909 38.460 -0.045 0.000 1.108 136 Y HN 0.145 nan 8.280 nan 0.000 0.529 137 C N -1.045 118.333 119.300 0.130 0.000 2.519 137 C HA 0.045 4.506 4.460 0.000 0.000 0.297 137 C C 2.542 177.580 174.990 0.080 0.000 1.414 137 C CA -0.123 58.982 59.018 0.145 0.000 1.893 137 C CB -0.874 27.040 27.740 0.290 0.000 2.134 137 C HN 0.478 nan 8.230 nan 0.000 0.580 138 L N 2.389 123.612 121.223 -0.000 0.000 2.051 138 L HA -0.109 4.231 4.340 0.000 0.000 0.214 138 L C -0.944 175.903 176.870 -0.039 0.000 1.076 138 L CA 2.519 57.314 54.840 -0.076 0.000 0.758 138 L CB -1.765 40.104 42.059 -0.317 0.000 0.890 138 L HN 0.193 nan 8.230 nan 0.000 0.433 139 P HA -0.181 nan 4.420 nan 0.000 0.217 139 P C 1.376 178.688 177.300 0.020 0.000 1.148 139 P CA 1.365 64.460 63.100 -0.009 0.000 0.828 139 P CB -0.034 31.668 31.700 0.004 0.000 0.783 140 K N -0.870 119.553 120.400 0.038 0.000 2.288 140 K HA 0.075 4.395 4.320 0.000 0.000 0.201 140 K C 1.644 178.280 176.600 0.061 0.000 1.048 140 K CA 0.887 57.204 56.287 0.050 0.000 0.956 140 K CB -0.435 32.099 32.500 0.055 0.000 0.746 140 K HN 0.292 nan 8.250 nan 0.000 0.461 141 L N 0.404 121.658 121.223 0.053 0.000 2.640 141 L HA 0.130 4.470 4.340 0.000 0.000 0.230 141 L C 0.052 176.954 176.870 0.054 0.000 1.123 141 L CA -0.131 54.743 54.840 0.057 0.000 0.900 141 L CB 0.645 42.731 42.059 0.044 0.000 1.146 141 L HN -0.301 nan 8.230 nan 0.000 0.484 142 V N 0.229 120.165 119.914 0.036 0.000 2.376 142 V HA 0.321 4.441 4.120 0.000 0.000 0.287 142 V C -0.950 175.154 176.094 0.017 0.000 1.015 142 V CA -0.630 61.681 62.300 0.018 0.000 0.834 142 V CB 1.839 33.654 31.823 -0.013 0.000 1.001 142 V HN 0.011 nan 8.190 nan 0.000 0.428 143 D N 4.205 124.614 120.400 0.016 0.000 2.256 143 D HA 0.586 5.226 4.640 0.000 0.000 0.246 143 D C 0.806 177.063 176.300 -0.072 0.000 1.042 143 D CA 0.270 54.265 54.000 -0.009 0.000 0.841 143 D CB 2.478 43.297 40.800 0.032 0.000 1.223 143 D HN 0.496 nan 8.370 nan 0.000 0.470 144 E N 3.394 123.556 120.200 -0.062 0.000 2.005 144 E HA -0.135 4.215 4.350 0.000 0.000 0.191 144 E C 2.169 178.706 176.600 -0.106 0.000 0.987 144 E CA 2.494 58.850 56.400 -0.074 0.000 0.814 144 E CB -1.270 28.400 29.700 -0.050 0.000 0.772 144 E HN 0.666 nan 8.360 nan 0.000 0.453 145 R N 0.889 121.330 120.500 -0.097 0.000 2.227 145 R HA -0.195 4.145 4.340 0.000 0.000 0.246 145 R C 1.141 177.331 176.300 -0.183 0.000 1.119 145 R CA 2.233 58.265 56.100 -0.113 0.000 0.930 145 R CB -1.781 28.465 30.300 -0.090 0.000 0.912 145 R HN 0.697 nan 8.270 nan 0.000 0.435 146 N N -0.230 118.282 118.700 -0.314 0.000 2.321 146 N HA 0.340 5.080 4.740 0.000 0.000 0.299 146 N C -1.490 173.725 175.510 -0.493 0.000 1.048 146 N CA -0.650 52.106 53.050 -0.490 0.000 0.836 146 N CB 1.876 39.804 38.487 -0.932 0.000 1.269 146 N HN 0.356 nan 8.380 nan 0.000 0.486 147 D N 1.176 121.365 120.400 -0.352 0.000 3.057 147 D HA 0.081 4.722 4.640 0.000 0.000 0.246 147 D C -0.512 175.641 176.300 -0.246 0.000 1.238 147 D CA -0.393 53.455 54.000 -0.253 0.000 0.949 147 D CB -0.581 40.096 40.800 -0.204 0.000 1.086 147 D HN 0.419 nan 8.370 nan 0.000 0.487 148 Y N 0.424 120.660 120.300 -0.105 0.000 2.861 148 Y HA -0.126 4.424 4.550 0.000 0.000 0.344 148 Y C 0.921 176.738 175.900 -0.139 0.000 1.272 148 Y CA -0.113 57.942 58.100 -0.074 0.000 1.502 148 Y CB 0.383 38.839 38.460 -0.008 0.000 1.333 148 Y HN 0.177 nan 8.280 nan 0.000 0.634 149 Y N 0.582 120.977 120.300 0.157 0.000 2.314 149 Y HA 0.371 4.921 4.550 0.000 0.000 0.334 149 Y C 0.062 175.936 175.900 -0.044 0.000 1.266 149 Y CA -0.307 57.809 58.100 0.026 0.000 1.391 149 Y CB 0.670 39.125 38.460 -0.008 0.000 1.306 149 Y HN 0.145 nan 8.280 nan 0.000 0.558 150 V N 1.286 121.241 119.914 0.067 0.000 2.760 150 V HA 0.705 4.825 4.120 0.000 0.000 0.309 150 V C -0.791 175.143 176.094 -0.266 0.000 1.077 150 V CA -1.200 61.024 62.300 -0.128 0.000 0.910 150 V CB 1.785 33.555 31.823 -0.089 0.000 1.008 150 V HN 0.825 nan 8.190 nan 0.000 0.424 151 A N 3.881 126.322 122.820 -0.632 0.000 2.271 151 A HA 0.823 5.144 4.320 0.000 0.000 0.317 151 A C -0.781 176.344 177.584 -0.764 0.000 1.245 151 A CA -0.487 51.067 52.037 -0.805 0.000 0.857 151 A CB 1.180 19.294 19.000 -1.477 0.000 1.175 151 A HN 0.708 nan 8.150 nan 0.000 0.512 152 V N 2.300 121.924 119.914 -0.482 0.000 2.384 152 V HA 0.357 4.477 4.120 0.000 0.000 0.287 152 V C -0.437 175.378 176.094 -0.466 0.000 1.020 152 V CA -0.466 61.547 62.300 -0.478 0.000 0.850 152 V CB 0.806 32.370 31.823 -0.432 0.000 0.987 152 V HN 0.979 nan 8.190 nan 0.000 0.436 153 C N 5.005 124.058 119.300 -0.413 0.000 2.369 153 C HA 0.733 5.193 4.460 0.000 0.000 0.322 153 C C 0.027 174.836 174.990 -0.302 0.000 1.258 153 C CA -0.989 57.872 59.018 -0.260 0.000 1.487 153 C CB 0.907 28.582 27.740 -0.107 0.000 2.165 153 C HN 0.577 nan 8.230 nan 0.000 0.483 154 V N 4.591 124.358 119.914 -0.246 0.000 2.384 154 V HA 0.428 4.548 4.120 0.000 0.000 0.287 154 V C -0.418 175.651 176.094 -0.042 0.000 1.020 154 V CA -0.293 61.903 62.300 -0.173 0.000 0.850 154 V CB 1.349 33.106 31.823 -0.109 0.000 0.987 154 V HN 0.636 nan 8.190 nan 0.000 0.436 155 L N 5.873 127.050 121.223 -0.078 0.000 2.307 155 L HA 0.537 4.877 4.340 0.000 0.000 0.282 155 L C 0.244 177.153 176.870 0.064 0.000 1.051 155 L CA -0.099 54.678 54.840 -0.106 0.000 0.804 155 L CB 1.196 43.066 42.059 -0.315 0.000 1.197 155 L HN 0.557 nan 8.230 nan 0.000 0.431 156 K N 3.562 124.070 120.400 0.180 0.000 2.208 156 K HA 0.531 4.851 4.320 0.000 0.000 0.247 156 K C -2.450 174.309 176.600 0.266 0.000 0.953 156 K CA -1.869 54.548 56.287 0.217 0.000 0.837 156 K CB 1.051 33.682 32.500 0.218 0.000 1.131 156 K HN 0.266 nan 8.250 nan 0.000 0.431 157 P HA -0.082 nan 4.420 nan 0.000 0.261 157 P C 0.442 177.864 177.300 0.203 0.000 1.183 157 P CA 1.119 64.324 63.100 0.175 0.000 0.761 157 P CB 0.372 32.150 31.700 0.130 0.000 0.785 158 G N 2.578 111.438 108.800 0.101 0.000 2.255 158 G HA2 -0.305 3.655 3.960 0.000 0.000 0.196 158 G HA3 -0.305 3.655 3.960 0.000 0.000 0.196 158 G C 0.748 175.400 174.900 -0.413 0.000 0.998 158 G CA -0.061 44.970 45.100 -0.114 0.000 0.656 158 G HN 0.485 nan 8.290 nan 0.000 0.490 159 F N 2.506 122.336 119.950 -0.201 0.000 2.216 159 F HA 0.038 4.566 4.527 0.000 0.000 0.300 159 F C 2.460 178.211 175.800 -0.082 0.000 1.085 159 F CA 2.132 60.077 58.000 -0.091 0.000 1.326 159 F CB 0.299 39.362 39.000 0.106 0.000 1.027 159 F HN 0.314 nan 8.300 nan 0.000 0.497 160 E N 0.341 120.565 120.200 0.040 0.000 2.502 160 E HA -0.078 4.273 4.350 0.000 0.000 0.194 160 E C -0.572 175.975 176.600 -0.089 0.000 1.062 160 E CA 0.101 56.501 56.400 -0.001 0.000 0.867 160 E CB -1.197 28.550 29.700 0.079 0.000 0.888 160 E HN 0.492 nan 8.360 nan 0.000 0.510 161 N N 0.816 119.417 118.700 -0.166 0.000 2.419 161 N HA 0.430 5.170 4.740 0.000 0.000 0.264 161 N C -0.014 175.396 175.510 -0.167 0.000 1.031 161 N CA 0.408 53.371 53.050 -0.145 0.000 0.951 161 N CB 1.241 39.636 38.487 -0.152 0.000 1.101 161 N HN 0.355 nan 8.380 nan 0.000 0.488 162 G N 0.552 109.287 108.800 -0.109 0.000 2.422 162 G HA2 -0.178 3.783 3.960 0.000 0.000 0.607 162 G HA3 -0.178 3.783 3.960 0.000 0.000 0.607 162 G C -0.355 174.490 174.900 -0.092 0.000 1.270 162 G CA -0.787 44.255 45.100 -0.096 0.000 0.992 162 G HN 0.380 nan 8.290 nan 0.000 0.499 163 S N 0.749 116.401 115.700 -0.080 0.000 2.588 163 S HA 0.269 4.739 4.470 0.000 0.000 0.245 163 S C 0.571 175.124 174.600 -0.078 0.000 1.021 163 S CA -0.280 57.880 58.200 -0.066 0.000 1.006 163 S CB -0.010 63.165 63.200 -0.042 0.000 0.830 163 S HN 0.485 nan 8.310 nan 0.000 0.468 164 N N 1.960 120.583 118.700 -0.129 0.000 2.538 164 N HA 0.197 4.937 4.740 0.000 0.000 0.291 164 N C -0.550 174.827 175.510 -0.223 0.000 1.323 164 N CA -0.037 52.928 53.050 -0.143 0.000 0.934 164 N CB 0.804 39.209 38.487 -0.136 0.000 1.255 164 N HN 0.232 nan 8.380 nan 0.000 0.509 165 Q N 0.172 119.883 119.800 -0.149 0.000 3.207 165 Q HA 0.345 4.685 4.340 0.000 0.000 0.335 165 Q C -0.736 175.341 176.000 0.129 0.000 1.374 165 Q CA -0.027 55.756 55.803 -0.034 0.000 1.023 165 Q CB 0.669 29.454 28.738 0.078 0.000 1.576 165 Q HN -0.045 nan 8.270 nan 0.000 0.515 166 V N 1.341 121.315 119.914 0.100 0.000 2.655 166 V HA 0.361 4.481 4.120 0.000 0.000 0.301 166 V C -0.787 175.352 176.094 0.075 0.000 1.082 166 V CA -0.681 61.678 62.300 0.098 0.000 0.899 166 V CB 1.908 33.753 31.823 0.036 0.000 1.014 166 V HN 0.428 nan 8.190 nan 0.000 0.429 167 L N 3.373 124.650 121.223 0.091 0.000 2.307 167 L HA 0.673 5.013 4.340 0.000 0.000 0.282 167 L C 0.267 177.038 176.870 -0.164 0.000 1.051 167 L CA -0.118 54.646 54.840 -0.127 0.000 0.804 167 L CB 1.918 43.878 42.059 -0.165 0.000 1.197 167 L HN 0.657 nan 8.230 nan 0.000 0.431 168 S N 3.055 118.531 115.700 -0.373 0.000 2.596 168 S HA 0.609 5.079 4.470 0.000 0.000 0.318 168 S C -0.971 173.389 174.600 -0.399 0.000 1.097 168 S CA -0.512 57.563 58.200 -0.209 0.000 1.080 168 S CB 0.313 63.453 63.200 -0.100 0.000 0.991 168 S HN 0.317 nan 8.310 nan 0.000 0.471 169 F N 3.070 123.017 119.950 -0.005 0.000 2.361 169 F HA 0.403 4.930 4.527 0.000 0.000 0.364 169 F C 0.632 176.476 175.800 0.073 0.000 1.117 169 F CA -0.680 57.303 58.000 -0.028 0.000 1.071 169 F CB 1.208 40.187 39.000 -0.035 0.000 1.188 169 F HN 0.549 nan 8.300 nan 0.000 0.464 170 E N 4.851 125.129 120.200 0.130 0.000 2.194 170 E HA 0.274 4.624 4.350 0.000 0.000 0.284 170 E C -1.369 175.352 176.600 0.203 0.000 1.035 170 E CA -0.386 56.092 56.400 0.129 0.000 0.836 170 E CB 0.762 30.481 29.700 0.032 0.000 1.070 170 E HN 0.605 nan 8.360 nan 0.000 0.401 171 Y N 1.264 121.564 120.300 -0.001 0.000 2.655 171 Y HA 0.482 5.032 4.550 0.000 0.000 0.336 171 Y C -1.603 174.285 175.900 -0.020 0.000 1.154 171 Y CA -1.590 56.495 58.100 -0.025 0.000 1.055 171 Y CB 0.898 39.334 38.460 -0.039 0.000 1.295 171 Y HN 0.288 nan 8.280 nan 0.000 0.465 172 N N 2.317 121.039 118.700 0.035 0.000 2.479 172 N HA 0.455 5.195 4.740 0.000 0.000 0.261 172 N C -3.082 172.453 175.510 0.041 0.000 0.979 172 N CA -1.762 51.249 53.050 -0.064 0.000 0.930 172 N CB 1.650 40.130 38.487 -0.012 0.000 1.172 172 N HN 0.316 nan 8.380 nan 0.000 0.499 173 P HA 0.018 nan 4.420 nan 0.000 0.264 173 P C -0.531 176.837 177.300 0.113 0.000 1.193 173 P CA 0.173 63.340 63.100 0.111 0.000 0.763 173 P CB 0.582 32.296 31.700 0.024 0.000 0.810 174 I N 2.537 123.210 120.570 0.171 0.000 2.385 174 I HA 0.286 4.456 4.170 0.000 0.000 0.294 174 I C 1.580 177.781 176.117 0.141 0.000 0.988 174 I CA -0.079 61.316 61.300 0.159 0.000 1.265 174 I CB 0.111 38.244 38.000 0.222 0.000 1.388 174 I HN 0.711 nan 8.210 nan 0.000 0.480 175 G N 5.917 114.778 108.800 0.102 0.000 2.179 175 G HA2 -0.324 3.636 3.960 0.000 0.000 0.257 175 G HA3 -0.324 3.636 3.960 0.000 0.000 0.257 175 G C 0.590 175.534 174.900 0.074 0.000 1.010 175 G CA 0.404 45.555 45.100 0.085 0.000 0.736 175 G HN 0.788 nan 8.290 nan 0.000 0.513 176 N N -1.708 117.031 118.700 0.065 0.000 2.747 176 N HA -0.145 4.595 4.740 0.000 0.000 0.249 176 N C 0.240 175.783 175.510 0.055 0.000 1.107 176 N CA 1.923 55.003 53.050 0.049 0.000 0.707 176 N CB -0.403 38.107 38.487 0.037 0.000 1.054 176 N HN 0.643 nan 8.380 nan 0.000 0.555 177 K N 0.326 120.774 120.400 0.079 0.000 2.221 177 K HA 0.715 5.035 4.320 0.000 0.000 0.243 177 K C 0.079 176.724 176.600 0.076 0.000 0.968 177 K CA -0.680 55.652 56.287 0.074 0.000 0.846 177 K CB 2.453 35.018 32.500 0.110 0.000 1.141 177 K HN -0.096 nan 8.250 nan 0.000 0.434 178 V N 2.804 122.741 119.914 0.037 0.000 2.612 178 V HA 0.403 4.523 4.120 0.000 0.000 0.301 178 V C -0.505 175.564 176.094 -0.041 0.000 1.059 178 V CA -0.768 61.559 62.300 0.045 0.000 0.886 178 V CB 1.911 33.767 31.823 0.054 0.000 1.007 178 V HN 0.594 nan 8.190 nan 0.000 0.426 179 I N 4.720 125.239 120.570 -0.086 0.000 2.336 179 I HA 0.446 4.616 4.170 0.000 0.000 0.292 179 I C -0.403 175.593 176.117 -0.201 0.000 0.991 179 I CA -0.741 60.449 61.300 -0.183 0.000 1.227 179 I CB 1.942 39.786 38.000 -0.261 0.000 1.366 179 I HN 0.304 nan 8.210 nan 0.000 0.466 180 V N 8.543 128.284 119.914 -0.288 0.000 2.333 180 V HA 0.235 4.355 4.120 0.000 0.000 0.274 180 V C -1.925 173.821 176.094 -0.580 0.000 1.028 180 V CA -1.623 60.380 62.300 -0.495 0.000 0.851 180 V CB 0.970 32.391 31.823 -0.670 0.000 1.000 180 V HN 0.598 nan 8.190 nan 0.000 0.456 181 P HA 0.086 nan 4.420 nan 0.000 0.244 181 P C 0.360 177.745 177.300 0.142 0.000 1.723 181 P CA 0.482 63.513 63.100 -0.115 0.000 1.110 181 P CB -0.320 31.288 31.700 -0.152 0.000 1.972 182 F N 0.623 120.663 119.950 0.149 0.000 2.754 182 F HA 0.182 4.709 4.527 0.000 0.000 0.297 182 F C 1.650 177.612 175.800 0.269 0.000 1.122 182 F CA -0.670 57.475 58.000 0.241 0.000 1.400 182 F CB 0.235 39.383 39.000 0.247 0.000 1.117 182 F HN 0.139 nan 8.300 nan 0.000 0.587 183 A N 1.358 124.397 122.820 0.365 0.000 2.553 183 A HA -0.013 4.307 4.320 0.000 0.000 0.258 183 A C -0.084 177.639 177.584 0.232 0.000 1.069 183 A CA 0.252 52.423 52.037 0.224 0.000 0.767 183 A CB -0.726 18.365 19.000 0.152 0.000 0.997 183 A HN 0.434 nan 8.150 nan 0.000 0.512 184 H N 0.875 119.897 119.070 -0.080 0.000 2.509 184 H HA 0.495 5.051 4.556 0.000 0.000 0.360 184 H C 1.057 176.330 175.328 -0.092 0.000 1.398 184 H CA -0.025 55.944 56.048 -0.132 0.000 1.429 184 H CB 0.717 30.289 29.762 -0.317 0.000 1.611 184 H HN 0.812 nan 8.280 nan 0.000 0.606 185 E N 1.404 121.650 120.200 0.077 0.000 2.313 185 E HA 0.225 4.575 4.350 0.000 0.000 0.276 185 E C -0.094 176.587 176.600 0.135 0.000 1.031 185 E CA -0.493 55.958 56.400 0.084 0.000 0.857 185 E CB 0.055 29.780 29.700 0.041 0.000 1.040 185 E HN 0.389 nan 8.360 nan 0.000 0.408 186 I N 2.604 123.259 120.570 0.141 0.000 2.618 186 I HA 0.146 4.316 4.170 0.000 0.000 0.284 186 I C 0.352 176.510 176.117 0.067 0.000 1.146 186 I CA 0.005 61.426 61.300 0.202 0.000 1.425 186 I CB 0.259 38.374 38.000 0.192 0.000 1.383 186 I HN 0.826 nan 8.210 nan 0.000 0.562 187 N N 2.655 121.425 118.700 0.117 0.000 2.380 187 N HA 0.347 5.087 4.740 0.000 0.000 0.290 187 N C 0.218 175.621 175.510 -0.178 0.000 1.236 187 N CA -0.151 52.797 53.050 -0.170 0.000 0.780 187 N CB 0.736 39.132 38.487 -0.151 0.000 1.438 187 N HN 0.460 nan 8.380 nan 0.000 0.491 188 D N -0.868 119.399 120.400 -0.221 0.000 2.116 188 D HA -0.241 4.399 4.640 0.000 0.000 0.193 188 D C 1.646 177.869 176.300 -0.129 0.000 0.998 188 D CA 2.799 56.711 54.000 -0.147 0.000 0.836 188 D CB -1.331 39.390 40.800 -0.131 0.000 0.951 188 D HN 0.830 nan 8.370 nan 0.000 0.449 189 T N -3.843 110.608 114.554 -0.170 0.000 2.962 189 T HA 0.288 4.639 4.350 0.000 0.000 0.270 189 T C 2.204 176.783 174.700 -0.202 0.000 1.088 189 T CA 1.547 63.544 62.100 -0.172 0.000 1.127 189 T CB -0.213 68.544 68.868 -0.186 0.000 0.883 189 T HN 1.652 nan 8.240 nan 0.000 0.493 190 G N 0.844 109.474 108.800 -0.283 0.000 2.162 190 G HA2 -0.193 3.767 3.960 0.000 0.000 0.260 190 G HA3 -0.193 3.767 3.960 0.000 0.000 0.260 190 G C -0.130 174.498 174.900 -0.452 0.000 0.976 190 G CA 0.349 45.292 45.100 -0.262 0.000 0.655 190 G HN 0.680 nan 8.290 nan 0.000 0.533 191 L N -0.178 120.649 121.223 -0.660 0.000 2.362 191 L HA 0.685 5.025 4.340 0.000 0.000 0.275 191 L C -0.550 175.866 176.870 -0.756 0.000 0.998 191 L CA -1.354 53.169 54.840 -0.528 0.000 0.820 191 L CB 1.596 43.508 42.059 -0.245 0.000 1.270 191 L HN 0.105 nan 8.230 nan 0.000 0.415 192 Y N 0.885 121.183 120.300 -0.002 0.000 2.376 192 Y HA 0.385 4.935 4.550 0.000 0.000 0.340 192 Y C -0.027 175.844 175.900 -0.047 0.000 0.965 192 Y CA -0.774 57.309 58.100 -0.029 0.000 1.078 192 Y CB 1.763 40.132 38.460 -0.152 0.000 1.193 192 Y HN 0.477 nan 8.280 nan 0.000 0.452 193 E N 2.878 123.146 120.200 0.113 0.000 2.174 193 E HA 0.315 4.665 4.350 0.000 0.000 0.282 193 E C -1.598 175.085 176.600 0.138 0.000 0.992 193 E CA -0.489 55.974 56.400 0.105 0.000 0.803 193 E CB 0.711 30.438 29.700 0.045 0.000 1.090 193 E HN 0.603 nan 8.360 nan 0.000 0.396 194 Y N 2.373 122.727 120.300 0.090 0.000 2.419 194 Y HA 0.364 4.914 4.550 0.000 0.000 0.328 194 Y C -0.056 175.846 175.900 0.004 0.000 1.162 194 Y CA -0.643 57.483 58.100 0.043 0.000 1.174 194 Y CB 1.568 39.954 38.460 -0.124 0.000 1.228 194 Y HN 0.468 nan 8.280 nan 0.000 0.473 195 D N 1.443 121.951 120.400 0.180 0.000 2.634 195 D HA 0.316 4.956 4.640 0.000 0.000 0.236 195 D C -1.985 174.354 176.300 0.065 0.000 1.323 195 D CA 0.008 54.078 54.000 0.116 0.000 0.884 195 D CB 0.688 41.556 40.800 0.113 0.000 1.496 195 D HN 0.347 nan 8.370 nan 0.000 0.525 196 V N 2.373 122.278 119.914 -0.015 0.000 3.012 196 V HA 0.823 4.943 4.120 0.000 0.000 0.307 196 V C -1.273 174.741 176.094 -0.133 0.000 1.166 196 V CA -0.534 61.731 62.300 -0.059 0.000 0.974 196 V CB 2.150 33.954 31.823 -0.031 0.000 1.040 196 V HN 0.267 nan 8.190 nan 0.000 0.428 197 V N 2.990 122.854 119.914 -0.083 0.000 2.823 197 V HA 1.105 5.225 4.120 0.000 0.000 0.312 197 V C -0.184 175.924 176.094 0.024 0.000 1.072 197 V CA -0.173 62.078 62.300 -0.081 0.000 0.937 197 V CB 1.244 33.023 31.823 -0.073 0.000 1.013 197 V HN 1.901 nan 8.190 nan 0.000 0.430 198 A N 2.488 125.354 122.820 0.076 0.000 2.587 198 A HA 0.863 5.183 4.320 0.000 0.000 0.293 198 A C -1.957 175.727 177.584 0.167 0.000 1.087 198 A CA -0.647 51.470 52.037 0.133 0.000 0.692 198 A CB 2.017 21.119 19.000 0.172 0.000 1.291 198 A HN 1.678 nan 8.150 nan 0.000 0.407 199 Y N 1.110 121.411 120.300 0.001 0.000 2.322 199 Y HA 0.579 5.129 4.550 0.000 0.000 0.324 199 Y C -1.551 174.311 175.900 -0.065 0.000 1.027 199 Y CA -0.771 57.288 58.100 -0.069 0.000 1.179 199 Y CB 1.831 40.264 38.460 -0.044 0.000 1.136 199 Y HN 0.516 nan 8.280 nan 0.000 0.449 200 V N 6.834 126.610 119.914 -0.230 0.000 2.409 200 V HA 0.308 4.428 4.120 0.000 0.000 0.290 200 V C -0.816 175.162 176.094 -0.194 0.000 1.017 200 V CA -0.710 61.542 62.300 -0.079 0.000 0.841 200 V CB 1.382 33.191 31.823 -0.024 0.000 1.003 200 V HN 0.812 nan 8.190 nan 0.000 0.426 201 D N 2.099 122.461 120.400 -0.065 0.000 2.385 201 D HA 0.465 5.105 4.640 0.000 0.000 0.254 201 D C 0.329 176.637 176.300 0.014 0.000 1.053 201 D CA -0.690 53.273 54.000 -0.062 0.000 0.992 201 D CB 1.497 42.327 40.800 0.050 0.000 1.145 201 D HN 0.388 nan 8.370 nan 0.000 0.523 202 S N -1.940 113.775 115.700 0.024 0.000 3.706 202 S HA -0.009 4.462 4.470 0.000 0.000 0.363 202 S C -0.077 174.562 174.600 0.065 0.000 0.999 202 S CA 0.599 58.825 58.200 0.043 0.000 1.143 202 S CB -2.257 60.959 63.200 0.028 0.000 0.902 202 S HN 1.060 nan 8.310 nan 0.000 0.476 203 V N -1.781 118.201 119.914 0.114 0.000 3.040 203 V HA 0.776 4.897 4.120 0.000 0.000 0.312 203 V C -0.207 176.015 176.094 0.213 0.000 1.115 203 V CA -1.066 61.312 62.300 0.130 0.000 0.998 203 V CB 2.112 34.001 31.823 0.110 0.000 1.042 203 V HN 0.362 nan 8.190 nan 0.000 0.433 204 Q N 1.350 121.210 119.800 0.101 0.000 2.241 204 Q HA 0.460 4.801 4.340 0.000 0.000 0.254 204 Q C -1.053 174.848 176.000 -0.164 0.000 0.917 204 Q CA -0.719 55.120 55.803 0.061 0.000 0.919 204 Q CB 1.607 30.363 28.738 0.029 0.000 1.237 204 Q HN 0.794 nan 8.270 nan 0.000 0.434 205 F N 3.109 122.727 119.950 -0.555 0.000 2.595 205 F HA -0.001 4.526 4.527 0.000 0.000 0.359 205 F C 0.116 175.570 175.800 -0.577 0.000 1.147 205 F CA 0.886 58.413 58.000 -0.787 0.000 1.341 205 F CB 0.685 39.285 39.000 -0.668 0.000 1.104 205 F HN 0.562 nan 8.300 nan 0.000 0.603 206 D N 4.214 123.580 120.400 -1.723 0.000 2.517 206 D HA 0.183 4.823 4.640 0.000 0.000 0.263 206 D C 1.024 176.267 176.300 -1.761 0.000 1.233 206 D CA 0.288 53.458 54.000 -1.383 0.000 0.849 206 D CB 0.599 40.721 40.800 -1.130 0.000 1.261 206 D HN 0.733 nan 8.370 nan 0.000 0.516 207 G N 1.688 109.761 108.800 -1.211 0.000 2.529 207 G HA2 -0.315 3.645 3.960 0.000 0.000 0.219 207 G HA3 -0.315 3.645 3.960 0.000 0.000 0.219 207 G C 1.250 175.956 174.900 -0.323 0.000 1.177 207 G CA 0.746 45.524 45.100 -0.537 0.000 0.773 207 G HN 0.473 nan 8.290 nan 0.000 0.573 208 E N 0.351 120.392 120.200 -0.264 0.000 2.033 208 E HA -0.266 4.084 4.350 0.000 0.000 0.199 208 E C 2.751 179.257 176.600 -0.157 0.000 1.011 208 E CA 1.721 58.030 56.400 -0.152 0.000 0.815 208 E CB -0.208 29.415 29.700 -0.129 0.000 0.755 208 E HN 0.833 nan 8.360 nan 0.000 0.451 209 Q N -0.510 119.124 119.800 -0.277 0.000 2.297 209 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 209 Q C 1.780 177.764 176.000 -0.027 0.000 0.962 209 Q CA 0.872 56.592 55.803 -0.137 0.000 0.879 209 Q CB -0.149 28.509 28.738 -0.134 0.000 0.947 209 Q HN 0.157 nan 8.270 nan 0.000 0.462 210 F N 1.821 121.550 119.950 -0.369 0.000 2.206 210 F HA 0.012 4.539 4.527 0.000 0.000 0.298 210 F C 2.271 178.023 175.800 -0.080 0.000 1.090 210 F CA 0.951 58.617 58.000 -0.557 0.000 1.323 210 F CB -0.570 38.006 39.000 -0.708 0.000 1.028 210 F HN 0.297 nan 8.300 nan 0.000 0.492 211 E N 0.486 120.808 120.200 0.203 0.000 2.072 211 E HA -0.222 4.128 4.350 0.000 0.000 0.190 211 E C 2.193 178.905 176.600 0.187 0.000 0.982 211 E CA 1.073 57.632 56.400 0.265 0.000 0.803 211 E CB -0.144 29.677 29.700 0.203 0.000 0.755 211 E HN 0.481 nan 8.360 nan 0.000 0.453 212 E N -0.216 120.053 120.200 0.114 0.000 2.070 212 E HA -0.245 4.105 4.350 0.000 0.000 0.197 212 E C 1.889 178.550 176.600 0.101 0.000 1.004 212 E CA 1.375 57.812 56.400 0.061 0.000 0.805 212 E CB -0.303 29.412 29.700 0.025 0.000 0.744 212 E HN 0.345 nan 8.360 nan 0.000 0.451 213 F N 0.294 120.304 119.950 0.099 0.000 2.075 213 F HA -0.206 4.321 4.527 0.000 0.000 0.297 213 F C 2.340 178.247 175.800 0.178 0.000 1.113 213 F CA 1.289 59.376 58.000 0.145 0.000 1.218 213 F CB -0.048 39.102 39.000 0.251 0.000 0.984 213 F HN -0.063 nan 8.300 nan 0.000 0.472 214 V N -0.257 119.981 119.914 0.540 0.000 2.295 214 V HA -0.346 3.774 4.120 0.000 0.000 0.246 214 V C 2.070 178.347 176.094 0.305 0.000 1.049 214 V CA 2.061 64.642 62.300 0.469 0.000 1.024 214 V CB -0.750 31.433 31.823 0.599 0.000 0.648 214 V HN 0.349 nan 8.190 nan 0.000 0.447 215 Q N 0.151 120.058 119.800 0.178 0.000 2.368 215 Q HA -0.162 4.178 4.340 0.000 0.000 0.210 215 Q C 2.240 178.243 176.000 0.004 0.000 0.982 215 Q CA 1.633 57.426 55.803 -0.016 0.000 0.884 215 Q CB -0.168 28.462 28.738 -0.181 0.000 0.933 215 Q HN 0.816 nan 8.270 nan 0.000 0.460 216 S N -0.885 114.833 115.700 0.030 0.000 2.524 216 S HA 0.107 4.577 4.470 0.000 0.000 0.216 216 S C 0.665 175.281 174.600 0.028 0.000 0.987 216 S CA -0.342 57.856 58.200 -0.005 0.000 0.909 216 S CB 0.033 63.191 63.200 -0.070 0.000 0.781 216 S HN 0.145 nan 8.310 nan 0.000 0.521 217 L N 1.533 122.801 121.223 0.075 0.000 2.461 217 L HA 0.390 4.730 4.340 0.000 0.000 0.272 217 L C -0.459 176.450 176.870 0.064 0.000 1.197 217 L CA -0.274 54.614 54.840 0.080 0.000 0.836 217 L CB 0.435 42.559 42.059 0.108 0.000 1.105 217 L HN 0.207 nan 8.230 nan 0.000 0.477 218 I N 2.968 123.565 120.570 0.046 0.000 2.382 218 I HA 0.235 4.405 4.170 0.000 0.000 0.286 218 I C -0.255 175.862 176.117 -0.000 0.000 1.002 218 I CA -0.350 60.964 61.300 0.024 0.000 1.135 218 I CB 1.549 39.552 38.000 0.005 0.000 1.288 218 I HN 0.284 nan 8.210 nan 0.000 0.448 219 L N 8.448 129.678 121.223 0.011 0.000 2.466 219 L HA 0.435 4.776 4.340 0.000 0.000 0.257 219 L C -1.861 174.934 176.870 -0.125 0.000 1.189 219 L CA -1.375 53.447 54.840 -0.029 0.000 0.813 219 L CB -0.636 41.482 42.059 0.098 0.000 1.118 219 L HN 0.350 nan 8.230 nan 0.000 0.471 220 P HA 0.182 nan 4.420 nan 0.000 0.275 220 P C -1.076 176.093 177.300 -0.217 0.000 1.266 220 P CA -0.394 62.437 63.100 -0.448 0.000 0.793 220 P CB 0.675 31.762 31.700 -1.022 0.000 1.074 221 S N -0.776 114.772 115.700 -0.254 0.000 2.549 221 S HA 0.332 4.802 4.470 0.000 0.000 0.297 221 S C 0.940 175.337 174.600 -0.338 0.000 1.115 221 S CA -0.199 57.818 58.200 -0.306 0.000 1.059 221 S CB 0.371 63.204 63.200 -0.611 0.000 1.046 221 S HN 0.428 nan 8.310 nan 0.000 0.506 222 S N 3.065 118.671 115.700 -0.156 0.000 2.556 222 S HA 0.210 4.680 4.470 0.000 0.000 0.216 222 S C 0.433 174.969 174.600 -0.106 0.000 0.970 222 S CA -0.035 58.134 58.200 -0.052 0.000 0.912 222 S CB -0.906 62.283 63.200 -0.018 0.000 0.790 222 S HN 0.950 nan 8.310 nan 0.000 0.504 223 F N 0.035 119.943 119.950 -0.070 0.000 2.953 223 F HA -0.165 4.362 4.527 0.000 0.000 0.292 223 F C 0.275 175.968 175.800 -0.179 0.000 0.747 223 F CA 0.592 58.532 58.000 -0.101 0.000 1.222 223 F CB -2.021 36.934 39.000 -0.075 0.000 1.457 223 F HN 0.217 nan 8.300 nan 0.000 0.383 224 K N 0.957 121.232 120.400 -0.209 0.000 2.263 224 K HA 0.267 4.587 4.320 0.000 0.000 0.272 224 K C 0.772 177.257 176.600 -0.192 0.000 1.033 224 K CA -0.471 55.639 56.287 -0.294 0.000 0.884 224 K CB 0.647 32.734 32.500 -0.687 0.000 1.107 224 K HN 0.211 nan 8.250 nan 0.000 0.460 225 N N 0.600 119.236 118.700 -0.106 0.000 2.396 225 N HA -0.219 4.521 4.740 0.000 0.000 0.191 225 N C 1.223 176.705 175.510 -0.047 0.000 1.015 225 N CA 1.361 54.376 53.050 -0.058 0.000 0.893 225 N CB 0.065 38.531 38.487 -0.036 0.000 0.956 225 N HN 0.474 nan 8.380 nan 0.000 0.445 226 S N 0.318 115.976 115.700 -0.069 0.000 2.556 226 S HA -0.013 4.457 4.470 0.000 0.000 0.216 226 S C 0.299 174.927 174.600 0.047 0.000 0.970 226 S CA -0.599 57.597 58.200 -0.007 0.000 0.912 226 S CB -0.113 63.093 63.200 0.010 0.000 0.790 226 S HN 0.331 nan 8.310 nan 0.000 0.504 227 E N 1.627 121.837 120.200 0.018 0.000 2.392 227 E HA 0.278 4.628 4.350 0.000 0.000 0.264 227 E C -0.650 176.024 176.600 0.124 0.000 1.024 227 E CA -0.236 56.248 56.400 0.139 0.000 0.903 227 E CB 0.418 30.182 29.700 0.106 0.000 0.963 227 E HN 0.254 nan 8.360 nan 0.000 0.432 228 K N 2.020 122.518 120.400 0.163 0.000 2.426 228 K HA 0.375 4.695 4.320 0.000 0.000 0.251 228 K C -1.346 175.338 176.600 0.139 0.000 0.941 228 K CA -1.073 55.285 56.287 0.120 0.000 0.808 228 K CB 2.569 35.129 32.500 0.100 0.000 1.265 228 K HN 0.355 nan 8.250 nan 0.000 0.432 229 V N 3.748 123.731 119.914 0.115 0.000 2.350 229 V HA 0.270 4.390 4.120 0.000 0.000 0.276 229 V C -0.492 175.667 176.094 0.108 0.000 1.028 229 V CA -0.804 61.576 62.300 0.134 0.000 0.860 229 V CB 0.702 32.598 31.823 0.122 0.000 0.990 229 V HN 0.506 nan 8.190 nan 0.000 0.453 230 L N 5.062 126.355 121.223 0.117 0.000 2.334 230 L HA 0.497 4.837 4.340 0.000 0.000 0.275 230 L C -0.549 176.300 176.870 -0.035 0.000 1.036 230 L CA -0.342 54.493 54.840 -0.008 0.000 0.807 230 L CB 1.199 43.199 42.059 -0.098 0.000 1.231 230 L HN 0.638 nan 8.230 nan 0.000 0.438 231 Y N 2.315 122.451 120.300 -0.274 0.000 2.331 231 Y HA 0.533 5.083 4.550 0.000 0.000 0.338 231 Y C -1.351 174.268 175.900 -0.468 0.000 0.992 231 Y CA -0.659 57.305 58.100 -0.227 0.000 1.121 231 Y CB 0.734 39.132 38.460 -0.104 0.000 1.184 231 Y HN 0.429 nan 8.280 nan 0.000 0.469 232 Y N 4.662 124.369 120.300 -0.988 0.000 2.393 232 Y HA 0.371 4.921 4.550 0.000 0.000 0.341 232 Y C -0.150 175.206 175.900 -0.907 0.000 0.988 232 Y CA -0.884 56.676 58.100 -0.899 0.000 1.078 232 Y CB 1.610 39.364 38.460 -1.175 0.000 1.203 232 Y HN 0.649 nan 8.280 nan 0.000 0.453 233 N N 3.358 121.865 118.700 -0.321 0.000 2.710 233 N HA 0.085 4.825 4.740 0.000 0.000 0.244 233 N C -1.726 173.815 175.510 0.051 0.000 1.321 233 N CA -0.445 52.554 53.050 -0.085 0.000 0.758 233 N CB 0.664 39.158 38.487 0.012 0.000 1.284 233 N HN 0.884 nan 8.380 nan 0.000 0.530 234 E N 0.907 121.171 120.200 0.106 0.000 2.266 234 E HA 0.783 5.133 4.350 0.000 0.000 0.268 234 E C -1.231 175.417 176.600 0.079 0.000 0.879 234 E CA -1.298 55.161 56.400 0.098 0.000 0.762 234 E CB 2.092 31.865 29.700 0.121 0.000 1.199 234 E HN 0.266 nan 8.360 nan 0.000 0.422 235 A N 1.965 124.808 122.820 0.038 0.000 2.304 235 A HA 0.545 4.865 4.320 0.000 0.000 0.323 235 A C -0.301 177.280 177.584 -0.006 0.000 1.195 235 A CA -0.562 51.472 52.037 -0.005 0.000 0.826 235 A CB 1.707 20.689 19.000 -0.031 0.000 1.184 235 A HN 0.556 nan 8.150 nan 0.000 0.496 236 S N 0.729 116.415 115.700 -0.022 0.000 2.713 236 S HA 0.643 5.113 4.470 0.000 0.000 0.296 236 S C 1.910 176.488 174.600 -0.037 0.000 1.114 236 S CA 0.358 58.542 58.200 -0.028 0.000 0.997 236 S CB 0.875 64.050 63.200 -0.040 0.000 1.249 236 S HN 1.159 nan 8.310 nan 0.000 0.534 237 K N 0.227 120.603 120.400 -0.039 0.000 1.969 237 K HA -0.115 4.205 4.320 0.000 0.000 0.216 237 K C 2.113 178.684 176.600 -0.049 0.000 1.048 237 K CA 2.563 58.827 56.287 -0.039 0.000 0.948 237 K CB -2.316 30.161 32.500 -0.038 0.000 0.726 237 K HN 0.804 nan 8.250 nan 0.000 0.442 238 N N 1.577 120.241 118.700 -0.059 0.000 2.387 238 N HA 0.052 4.792 4.740 0.000 0.000 0.176 238 N C 1.165 176.619 175.510 -0.092 0.000 1.022 238 N CA 1.060 54.066 53.050 -0.073 0.000 0.883 238 N CB -0.076 38.367 38.487 -0.072 0.000 1.019 238 N HN 0.773 nan 8.380 nan 0.000 0.435 239 K N -0.745 119.604 120.400 -0.086 0.000 2.166 239 K HA 0.643 4.963 4.320 0.000 0.000 0.245 239 K C -0.963 175.606 176.600 -0.052 0.000 0.967 239 K CA -0.662 55.576 56.287 -0.080 0.000 0.863 239 K CB 1.878 34.326 32.500 -0.088 0.000 1.107 239 K HN 0.108 nan 8.250 nan 0.000 0.436 240 S N 1.716 117.409 115.700 -0.011 0.000 2.519 240 S HA 0.598 5.068 4.470 0.000 0.000 0.309 240 S C -1.114 173.574 174.600 0.147 0.000 1.100 240 S CA -0.835 57.357 58.200 -0.013 0.000 1.059 240 S CB 0.465 63.495 63.200 -0.283 0.000 1.008 240 S HN 0.568 nan 8.310 nan 0.000 0.478 241 M N 4.650 124.357 119.600 0.178 0.000 2.393 241 M HA 0.600 5.080 4.480 0.000 0.000 0.316 241 M C -1.030 175.512 176.300 0.404 0.000 1.087 241 M CA -0.117 55.354 55.300 0.286 0.000 0.937 241 M CB 2.076 34.800 32.600 0.207 0.000 1.668 241 M HN 0.535 nan 8.290 nan 0.000 0.438 242 I N 4.113 124.985 120.570 0.503 0.000 2.497 242 I HA 0.551 4.721 4.170 0.000 0.000 0.284 242 I C -1.449 174.983 176.117 0.525 0.000 1.060 242 I CA -0.679 60.869 61.300 0.413 0.000 1.071 242 I CB 0.979 39.273 38.000 0.490 0.000 1.216 242 I HN 0.791 nan 8.210 nan 0.000 0.442 243 Y N 4.099 124.487 120.300 0.148 0.000 2.750 243 Y HA 0.669 5.220 4.550 0.000 0.000 0.335 243 Y C -1.732 174.307 175.900 0.232 0.000 1.252 243 Y CA -1.475 56.764 58.100 0.232 0.000 1.064 243 Y CB 1.220 39.837 38.460 0.260 0.000 1.321 243 Y HN 0.214 nan 8.280 nan 0.000 0.451 244 K N 0.934 121.540 120.400 0.342 0.000 2.340 244 K HA 0.948 5.268 4.320 0.000 0.000 0.244 244 K C -1.427 175.408 176.600 0.391 0.000 0.973 244 K CA -1.047 55.409 56.287 0.282 0.000 0.828 244 K CB 2.522 35.192 32.500 0.284 0.000 1.226 244 K HN 0.988 nan 8.250 nan 0.000 0.437 245 A N 1.447 124.484 122.820 0.361 0.000 2.572 245 A HA 0.574 4.895 4.320 0.000 0.000 0.295 245 A C -2.010 175.752 177.584 0.296 0.000 1.072 245 A CA -0.687 51.571 52.037 0.368 0.000 0.691 245 A CB 1.284 20.526 19.000 0.402 0.000 1.291 245 A HN 0.520 nan 8.150 nan 0.000 0.404 246 L N 1.142 122.526 121.223 0.269 0.000 2.257 246 L HA 0.607 4.947 4.340 0.000 0.000 0.290 246 L C -0.223 176.732 176.870 0.141 0.000 1.044 246 L CA 0.437 55.422 54.840 0.242 0.000 0.810 246 L CB 0.704 42.964 42.059 0.335 0.000 1.193 246 L HN 0.740 nan 8.230 nan 0.000 0.425 247 E N 5.138 125.439 120.200 0.168 0.000 2.256 247 E HA 0.699 5.049 4.350 0.000 0.000 0.267 247 E C -1.497 175.221 176.600 0.198 0.000 0.892 247 E CA -0.546 55.907 56.400 0.087 0.000 0.775 247 E CB 2.204 31.987 29.700 0.139 0.000 1.207 247 E HN 0.466 nan 8.360 nan 0.000 0.420 248 F N -2.051 117.987 119.950 0.146 0.000 2.807 248 F HA 0.540 5.067 4.527 0.000 0.000 0.316 248 F C -1.142 174.757 175.800 0.166 0.000 1.162 248 F CA -0.926 57.128 58.000 0.090 0.000 0.910 248 F CB 0.950 39.939 39.000 -0.019 0.000 1.314 248 F HN 0.169 nan 8.300 nan 0.000 0.454 249 T N 0.660 115.499 114.554 0.475 0.000 2.940 249 T HA 0.779 5.129 4.350 0.000 0.000 0.288 249 T C -0.814 174.120 174.700 0.390 0.000 1.033 249 T CA -0.423 61.910 62.100 0.389 0.000 1.033 249 T CB 1.750 70.750 68.868 0.221 0.000 1.079 249 T HN 0.940 nan 8.240 nan 0.000 0.496 250 T N -1.997 112.782 114.554 0.374 0.000 2.971 250 T HA 0.836 5.186 4.350 0.000 0.000 0.304 250 T C -0.873 173.876 174.700 0.082 0.000 1.038 250 T CA -0.818 61.442 62.100 0.266 0.000 1.007 250 T CB 1.528 70.674 68.868 0.463 0.000 1.055 250 T HN 0.808 nan 8.240 nan 0.000 0.451 251 E N 0.688 120.898 120.200 0.017 0.000 2.317 251 E HA 0.805 5.156 4.350 0.000 0.000 0.270 251 E C -0.032 176.551 176.600 -0.027 0.000 0.885 251 E CA -0.706 55.654 56.400 -0.066 0.000 0.760 251 E CB 1.179 30.855 29.700 -0.040 0.000 1.227 251 E HN 1.352 nan 8.360 nan 0.000 0.434 252 S N -0.240 115.447 115.700 -0.023 0.000 2.549 252 S HA 0.545 5.015 4.470 0.000 0.000 0.279 252 S C 1.374 176.024 174.600 0.083 0.000 1.321 252 S CA 0.344 58.612 58.200 0.114 0.000 1.054 252 S CB 0.052 63.457 63.200 0.341 0.000 0.899 252 S HN 1.520 nan 8.310 nan 0.000 0.497 253 S N 1.126 116.899 115.700 0.121 0.000 2.439 253 S HA 0.090 4.560 4.470 0.000 0.000 0.224 253 S C 1.565 176.210 174.600 0.074 0.000 1.029 253 S CA 1.091 59.331 58.200 0.067 0.000 0.946 253 S CB -0.692 62.550 63.200 0.069 0.000 0.797 253 S HN 1.184 nan 8.310 nan 0.000 0.504 254 W N 2.198 123.488 121.300 -0.017 0.000 2.436 254 W HA 0.273 4.933 4.660 0.000 0.000 0.261 254 W C 0.608 177.119 176.519 -0.015 0.000 1.222 254 W CA 0.743 58.080 57.345 -0.012 0.000 1.191 254 W CB -0.537 28.917 29.460 -0.009 0.000 1.132 254 W HN 0.624 nan 8.180 nan 0.000 0.596 255 G N -0.721 107.707 108.800 -0.621 0.000 2.462 255 G HA2 0.322 4.282 3.960 0.000 0.000 0.685 255 G HA3 0.322 4.282 3.960 0.000 0.000 0.685 255 G C 0.450 174.672 174.900 -1.130 0.000 1.295 255 G CA 0.795 45.409 45.100 -0.809 0.000 0.941 255 G HN 1.036 nan 8.290 nan 0.000 0.554 256 K N -2.503 117.463 120.400 -0.724 0.000 3.035 256 K HA 0.227 4.548 4.320 0.000 0.000 0.262 256 K C 1.728 178.129 176.600 -0.332 0.000 1.024 256 K CA 2.479 58.453 56.287 -0.521 0.000 0.748 256 K CB -2.404 29.724 32.500 -0.620 0.000 1.247 256 K HN 2.776 nan 8.250 nan 0.000 0.482 257 S N 0.165 115.709 115.700 -0.260 0.000 3.238 257 S HA 0.387 4.857 4.470 0.000 0.000 0.362 257 S C 0.682 175.221 174.600 -0.101 0.000 0.778 257 S CA 1.228 59.342 58.200 -0.143 0.000 2.155 257 S CB -1.151 61.982 63.200 -0.111 0.000 1.157 257 S HN 2.158 nan 8.310 nan 0.000 0.668 258 E N 3.476 123.623 120.200 -0.089 0.000 1.932 258 E HA 0.345 4.695 4.350 0.000 0.000 0.275 258 E C -0.001 176.432 176.600 -0.278 0.000 1.159 258 E CA -0.579 55.760 56.400 -0.101 0.000 0.905 258 E CB -0.175 29.508 29.700 -0.029 0.000 1.059 258 E HN 0.770 nan 8.360 nan 0.000 0.400 259 K N 1.186 121.500 120.400 -0.143 0.000 2.270 259 K HA 0.349 4.669 4.320 0.000 0.000 0.276 259 K C -0.723 175.883 176.600 0.010 0.000 1.023 259 K CA -0.013 56.207 56.287 -0.112 0.000 0.955 259 K CB 0.723 33.220 32.500 -0.005 0.000 0.975 259 K HN 0.673 nan 8.250 nan 0.000 0.471 260 Y N 1.779 122.042 120.300 -0.062 0.000 2.328 260 Y HA 0.191 4.741 4.550 0.000 0.000 0.336 260 Y C -0.244 175.638 175.900 -0.030 0.000 0.960 260 Y CA -1.192 56.740 58.100 -0.281 0.000 1.134 260 Y CB 1.487 39.674 38.460 -0.454 0.000 1.166 260 Y HN 0.564 nan 8.280 nan 0.000 0.464 261 N N 4.085 122.851 118.700 0.110 0.000 2.558 261 N HA 0.128 4.868 4.740 0.000 0.000 0.233 261 N C -1.446 174.215 175.510 0.251 0.000 1.038 261 N CA -0.627 52.546 53.050 0.206 0.000 0.934 261 N CB 0.519 39.094 38.487 0.147 0.000 1.175 261 N HN 0.386 nan 8.380 nan 0.000 0.512 262 W N 1.814 123.057 121.300 -0.094 0.000 2.216 262 W HA 0.230 4.890 4.660 0.000 0.000 0.326 262 W C 0.825 177.154 176.519 -0.317 0.000 1.319 262 W CA -0.397 56.793 57.345 -0.259 0.000 1.213 262 W CB 0.471 29.396 29.460 -0.893 0.000 1.171 262 W HN 0.192 nan 8.180 nan 0.000 0.557 263 K N 5.386 125.781 120.400 -0.007 0.000 2.675 263 K HA 0.333 4.653 4.320 0.000 0.000 0.224 263 K C -0.778 175.791 176.600 -0.052 0.000 1.003 263 K CA -0.270 56.006 56.287 -0.019 0.000 1.034 263 K CB 0.017 32.519 32.500 0.002 0.000 1.218 263 K HN 0.600 nan 8.250 nan 0.000 0.507 264 I N -1.686 118.831 120.570 -0.088 0.000 3.436 264 I HA 0.562 4.732 4.170 0.000 0.000 0.296 264 I C -0.372 175.739 176.117 -0.011 0.000 1.143 264 I CA -0.991 60.212 61.300 -0.161 0.000 1.009 264 I CB 0.600 38.335 38.000 -0.442 0.000 1.301 264 I HN 0.383 nan 8.210 nan 0.000 0.503 265 F N 0.465 120.486 119.950 0.120 0.000 3.004 265 F HA -0.209 4.318 4.527 0.000 0.000 0.264 265 F C 0.288 176.165 175.800 0.128 0.000 0.979 265 F CA -0.628 57.438 58.000 0.110 0.000 0.896 265 F CB -2.652 36.406 39.000 0.096 0.000 0.813 265 F HN 0.433 nan 8.300 nan 0.000 0.804 266 C N 2.210 121.690 119.300 0.301 0.000 2.566 266 C HA 0.453 4.913 4.460 0.000 0.000 0.393 266 C C 0.838 175.952 174.990 0.207 0.000 1.309 266 C CA -0.638 58.570 59.018 0.316 0.000 1.801 266 C CB -0.066 27.806 27.740 0.220 0.000 2.493 266 C HN 0.486 nan 8.230 nan 0.000 0.575 267 N N 1.631 120.463 118.700 0.221 0.000 2.235 267 N HA 0.695 5.435 4.740 0.000 0.000 0.293 267 N C 0.023 175.592 175.510 0.098 0.000 1.083 267 N CA 0.078 53.096 53.050 -0.054 0.000 0.801 267 N CB 2.510 40.952 38.487 -0.076 0.000 1.559 267 N HN 0.939 nan 8.380 nan 0.000 0.472 268 G N 0.516 109.233 108.800 -0.139 0.000 2.439 268 G HA2 0.192 4.152 3.960 0.000 0.000 0.186 268 G HA3 0.192 4.152 3.960 0.000 0.000 0.186 268 G C -2.133 172.623 174.900 -0.239 0.000 1.260 268 G CA -0.686 44.407 45.100 -0.011 0.000 1.020 268 G HN 0.297 nan 8.290 nan 0.000 0.470 269 F N 0.554 120.645 119.950 0.235 0.000 2.507 269 F HA 0.798 5.325 4.527 0.000 0.000 0.325 269 F C 0.282 176.179 175.800 0.162 0.000 1.116 269 F CA -0.774 57.280 58.000 0.090 0.000 0.930 269 F CB 2.131 40.813 39.000 -0.530 0.000 1.146 269 F HN 0.300 nan 8.300 nan 0.000 0.447 270 I N 3.310 124.041 120.570 0.269 0.000 2.436 270 I HA 0.297 4.468 4.170 0.000 0.000 0.289 270 I C -1.558 174.782 176.117 0.372 0.000 1.010 270 I CA -1.013 60.355 61.300 0.112 0.000 1.098 270 I CB 2.068 39.839 38.000 -0.381 0.000 1.266 270 I HN 0.530 nan 8.210 nan 0.000 0.434 271 Y N 5.734 126.170 120.300 0.227 0.000 2.326 271 Y HA 0.308 4.859 4.550 0.000 0.000 0.329 271 Y C -0.462 175.517 175.900 0.131 0.000 0.973 271 Y CA -1.127 57.124 58.100 0.251 0.000 1.162 271 Y CB 1.174 39.921 38.460 0.479 0.000 1.147 271 Y HN 0.475 nan 8.280 nan 0.000 0.456 272 D N 5.889 126.101 120.400 -0.313 0.000 2.402 272 D HA 0.097 4.737 4.640 0.000 0.000 0.235 272 D C 0.625 176.561 176.300 -0.607 0.000 1.226 272 D CA 0.296 54.100 54.000 -0.327 0.000 0.918 272 D CB 0.826 41.561 40.800 -0.108 0.000 1.043 272 D HN 0.759 nan 8.370 nan 0.000 0.506 273 K N 2.465 122.583 120.400 -0.471 0.000 2.160 273 K HA -0.228 4.092 4.320 0.000 0.000 0.206 273 K C 2.232 178.716 176.600 -0.193 0.000 1.047 273 K CA 1.798 57.895 56.287 -0.317 0.000 0.930 273 K CB 0.017 32.444 32.500 -0.120 0.000 0.720 273 K HN 0.367 nan 8.250 nan 0.000 0.450 274 K N 1.154 121.461 120.400 -0.155 0.000 1.985 274 K HA -0.108 4.213 4.320 0.000 0.000 0.210 274 K C 1.991 178.536 176.600 -0.091 0.000 1.047 274 K CA 2.039 58.271 56.287 -0.093 0.000 0.932 274 K CB -1.088 31.370 32.500 -0.070 0.000 0.716 274 K HN 0.373 nan 8.250 nan 0.000 0.439 275 S N -0.268 115.365 115.700 -0.112 0.000 2.605 275 S HA 0.133 4.603 4.470 0.000 0.000 0.217 275 S C 0.119 174.651 174.600 -0.112 0.000 0.958 275 S CA 0.365 58.515 58.200 -0.084 0.000 0.919 275 S CB 0.023 63.196 63.200 -0.046 0.000 0.780 275 S HN 0.428 nan 8.310 nan 0.000 0.507 276 K N 0.262 120.541 120.400 -0.202 0.000 3.077 276 K HA -0.113 4.207 4.320 0.000 0.000 0.264 276 K C -0.610 175.921 176.600 -0.114 0.000 1.008 276 K CA 0.376 56.574 56.287 -0.149 0.000 0.740 276 K CB -2.899 29.627 32.500 0.043 0.000 1.273 276 K HN 0.460 nan 8.250 nan 0.000 0.477 277 V N 0.876 120.620 119.914 -0.285 0.000 2.483 277 V HA 0.494 4.614 4.120 0.000 0.000 0.295 277 V C 0.126 176.013 176.094 -0.346 0.000 1.035 277 V CA -1.039 61.025 62.300 -0.394 0.000 0.896 277 V CB 1.858 33.332 31.823 -0.581 0.000 0.986 277 V HN 0.314 nan 8.190 nan 0.000 0.447 278 L N 5.402 126.409 121.223 -0.359 0.000 2.322 278 L HA 0.610 4.950 4.340 0.000 0.000 0.281 278 L C -1.339 175.283 176.870 -0.413 0.000 1.014 278 L CA -0.077 54.710 54.840 -0.088 0.000 0.815 278 L CB 1.390 43.533 42.059 0.140 0.000 1.247 278 L HN 0.549 nan 8.230 nan 0.000 0.421 279 Y N 4.295 124.624 120.300 0.049 0.000 2.328 279 Y HA 0.657 5.207 4.550 0.000 0.000 0.337 279 Y C -0.282 175.735 175.900 0.195 0.000 0.966 279 Y CA -0.832 57.330 58.100 0.102 0.000 1.136 279 Y CB 1.807 40.321 38.460 0.091 0.000 1.170 279 Y HN 0.281 nan 8.280 nan 0.000 0.470 280 V N 3.849 123.883 119.914 0.199 0.000 2.604 280 V HA 0.530 4.650 4.120 0.000 0.000 0.305 280 V C -0.642 175.256 176.094 -0.326 0.000 1.043 280 V CA -1.322 60.899 62.300 -0.132 0.000 0.888 280 V CB 1.915 33.651 31.823 -0.146 0.000 0.995 280 V HN 0.670 nan 8.190 nan 0.000 0.429 281 K N 4.651 124.577 120.400 -0.789 0.000 2.601 281 K HA 0.657 4.978 4.320 0.000 0.000 0.249 281 K C -1.741 174.424 176.600 -0.725 0.000 0.966 281 K CA -0.558 55.199 56.287 -0.882 0.000 0.827 281 K CB 1.332 32.920 32.500 -1.520 0.000 1.178 281 K HN 0.692 nan 8.250 nan 0.000 0.437 282 L N 4.706 125.633 121.223 -0.492 0.000 2.480 282 L HA 0.266 4.606 4.340 0.000 0.000 0.253 282 L C -0.913 175.874 176.870 -0.138 0.000 1.324 282 L CA -0.894 53.726 54.840 -0.365 0.000 0.916 282 L CB 0.701 42.433 42.059 -0.546 0.000 1.160 282 L HN 0.601 nan 8.230 nan 0.000 0.503 283 H N 3.812 122.748 119.070 -0.224 0.000 2.690 283 H HA 0.286 4.842 4.556 0.000 0.000 0.289 283 H C 0.306 175.561 175.328 -0.122 0.000 1.089 283 H CA -0.214 55.747 56.048 -0.145 0.000 1.299 283 H CB 0.448 30.125 29.762 -0.143 0.000 1.405 283 H HN 0.404 nan 8.280 nan 0.000 0.463 284 N N 2.970 121.540 118.700 -0.217 0.000 2.727 284 N HA -0.163 4.577 4.740 0.000 0.000 0.251 284 N C -0.796 174.600 175.510 -0.190 0.000 1.040 284 N CA 1.189 54.083 53.050 -0.260 0.000 0.712 284 N CB -1.524 36.678 38.487 -0.476 0.000 0.912 284 N HN 0.396 nan 8.380 nan 0.000 0.545 285 V N -3.364 116.515 119.914 -0.058 0.000 2.919 285 V HA 0.840 4.960 4.120 0.000 0.000 0.316 285 V C 0.693 176.838 176.094 0.086 0.000 1.077 285 V CA -0.588 61.700 62.300 -0.020 0.000 0.977 285 V CB 2.439 34.254 31.823 -0.013 0.000 1.039 285 V HN 0.098 nan 8.190 nan 0.000 0.441 286 T N 2.070 116.668 114.554 0.074 0.000 2.932 286 T HA 0.799 5.149 4.350 0.000 0.000 0.289 286 T C -0.386 174.402 174.700 0.146 0.000 1.039 286 T CA -0.399 61.770 62.100 0.115 0.000 1.024 286 T CB 1.586 70.473 68.868 0.030 0.000 1.090 286 T HN 1.182 nan 8.240 nan 0.000 0.496 287 S N -0.669 115.150 115.700 0.197 0.000 2.567 287 S HA 0.598 5.068 4.470 0.000 0.000 0.270 287 S C 0.072 174.784 174.600 0.186 0.000 1.152 287 S CA -0.062 58.240 58.200 0.169 0.000 0.835 287 S CB 0.974 64.284 63.200 0.184 0.000 1.115 287 S HN 0.825 nan 8.310 nan 0.000 0.459 288 A N 2.351 125.237 122.820 0.109 0.000 2.275 288 A HA 0.444 4.764 4.320 0.000 0.000 0.212 288 A C 0.428 178.129 177.584 0.194 0.000 1.201 288 A CA 0.012 52.129 52.037 0.134 0.000 0.843 288 A CB -0.297 18.730 19.000 0.046 0.000 0.873 288 A HN 0.668 nan 8.150 nan 0.000 0.492 289 L N 1.289 122.564 121.223 0.087 0.000 2.331 289 L HA 0.229 4.569 4.340 0.000 0.000 0.278 289 L C -0.237 176.622 176.870 -0.018 0.000 1.106 289 L CA -0.441 54.362 54.840 -0.062 0.000 0.824 289 L CB 0.721 42.545 42.059 -0.393 0.000 1.142 289 L HN 0.232 nan 8.230 nan 0.000 0.443 290 N N 4.985 123.621 118.700 -0.107 0.000 2.664 290 N HA 0.322 5.062 4.740 0.000 0.000 0.257 290 N C -1.495 173.978 175.510 -0.062 0.000 1.108 290 N CA -0.472 52.416 53.050 -0.270 0.000 0.822 290 N CB 0.800 38.874 38.487 -0.689 0.000 1.199 290 N HN 0.651 nan 8.380 nan 0.000 0.529 291 K N 0.525 120.987 120.400 0.102 0.000 2.578 291 K HA 0.518 4.838 4.320 0.000 0.000 0.287 291 K C -0.983 175.824 176.600 0.346 0.000 1.010 291 K CA -0.942 55.448 56.287 0.171 0.000 0.889 291 K CB 0.853 33.424 32.500 0.118 0.000 1.514 291 K HN -0.057 nan 8.250 nan 0.000 0.424 292 N N -0.124 118.722 118.700 0.243 0.000 2.447 292 N HA 0.390 5.130 4.740 0.000 0.000 0.271 292 N C -1.043 174.589 175.510 0.203 0.000 1.226 292 N CA -0.602 52.561 53.050 0.188 0.000 0.980 292 N CB 1.450 39.950 38.487 0.022 0.000 1.206 292 N HN 0.328 nan 8.380 nan 0.000 0.558 293 V N 1.608 121.550 119.914 0.047 0.000 2.384 293 V HA 0.439 4.559 4.120 0.000 0.000 0.287 293 V C -0.074 175.992 176.094 -0.047 0.000 1.020 293 V CA -0.564 61.776 62.300 0.065 0.000 0.850 293 V CB 0.975 32.840 31.823 0.069 0.000 0.987 293 V HN 0.425 nan 8.190 nan 0.000 0.436 294 I N 6.813 127.363 120.570 -0.034 0.000 2.389 294 I HA 0.510 4.680 4.170 0.000 0.000 0.288 294 I C -0.596 175.483 176.117 -0.063 0.000 0.999 294 I CA -0.297 60.958 61.300 -0.075 0.000 1.129 294 I CB 1.497 39.454 38.000 -0.073 0.000 1.288 294 I HN 0.382 nan 8.210 nan 0.000 0.444 295 L N 5.641 126.831 121.223 -0.056 0.000 2.279 295 L HA 0.577 4.917 4.340 0.000 0.000 0.262 295 L C -0.251 176.601 176.870 -0.030 0.000 1.019 295 L CA -1.015 53.788 54.840 -0.061 0.000 0.823 295 L CB 1.330 43.366 42.059 -0.037 0.000 1.358 295 L HN 0.460 nan 8.230 nan 0.000 0.432 296 N N -0.025 118.655 118.700 -0.033 0.000 2.487 296 N HA 0.373 5.113 4.740 0.000 0.000 0.292 296 N C -0.446 175.074 175.510 0.016 0.000 1.108 296 N CA -0.333 52.715 53.050 -0.003 0.000 0.956 296 N CB 1.748 40.230 38.487 -0.009 0.000 1.176 296 N HN 0.701 nan 8.380 nan 0.000 0.484 297 T N -1.238 113.332 114.554 0.027 0.000 2.847 297 T HA 0.617 4.967 4.350 0.000 0.000 0.279 297 T C 0.779 175.501 174.700 0.037 0.000 0.984 297 T CA -0.556 61.564 62.100 0.033 0.000 0.988 297 T CB 0.775 69.658 68.868 0.025 0.000 1.040 297 T HN 0.262 nan 8.240 nan 0.000 0.528 298 I N 0.000 120.594 120.570 0.041 0.000 2.984 298 I HA 0.000 4.170 4.170 0.000 0.000 0.288 298 I CA 0.000 61.325 61.300 0.042 0.000 1.566 298 I CB 0.000 38.036 38.000 0.061 0.000 1.214 298 I HN 0.000 nan 8.210 nan 0.000 0.494