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 3bm5_1_B DATA FIRST_RESID 2 DATA SEQUENCE EQISISSPRK RIYHNILETI GGTPLVELHG VTEHPRIKKG TRILVKLEYF DATA SEQUENCE NPMSSVKDRV GFNIVYQAIK DGRLKPGMEI IESTSGNTGI ALCQAGAVFG DATA SEQUENCE YRVNIAMPST MSVERQMIMK AFGAELILTE GKKGMPGAIE EVNKMIKENP DATA SEQUENCE GKYFVANQFG NPDNTAAHHY TANEIWEDTD GEVDIVVSAV GTSGTVIGVA DATA SEQUENCE EKLKEKKKGI KIIAVEPEES AVLEGKAKGP HGIQGIGAGF IPDIYKKEFV DATA SEQUENCE DEIIPIKTQD AWKMARAVVK YDGIMCGMSS GAAILAGLKE AEKPENEGKT DATA SEQUENCE IVIIVPSCGE RYLSTDLYKI KDEGTKIQIL DSLLN 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.596 176.600 -0.007 0.000 1.382 2 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 2 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 3 Q N 1.318 121.115 119.800 -0.005 0.000 2.215 3 Q HA 0.709 5.059 4.340 0.017 0.000 0.256 3 Q C -0.840 175.161 176.000 0.002 0.000 0.972 3 Q CA -0.794 55.009 55.803 -0.001 0.000 0.889 3 Q CB 1.259 29.997 28.738 0.000 0.000 1.281 3 Q HN 0.634 nan 8.270 nan 0.000 0.456 4 I N 2.297 122.871 120.570 0.007 0.000 2.447 4 I HA 0.260 4.439 4.170 0.017 0.000 0.287 4 I C -0.964 175.161 176.117 0.013 0.000 1.023 4 I CA -0.719 60.588 61.300 0.012 0.000 1.083 4 I CB 2.228 40.237 38.000 0.016 0.000 1.245 4 I HN 0.621 nan 8.210 nan 0.000 0.434 5 S N 6.747 122.455 115.700 0.014 0.000 2.451 5 S HA 0.602 5.082 4.470 0.017 0.000 0.301 5 S C 0.016 174.628 174.600 0.019 0.000 1.116 5 S CA -0.681 57.527 58.200 0.014 0.000 1.093 5 S CB 1.470 64.676 63.200 0.010 0.000 1.017 5 S HN 0.518 nan 8.310 nan 0.000 0.482 6 I N -0.058 120.525 120.570 0.022 0.000 3.468 6 I HA 0.519 4.699 4.170 0.017 0.000 0.299 6 I C 0.332 176.464 176.117 0.026 0.000 1.141 6 I CA -0.810 60.508 61.300 0.029 0.000 0.950 6 I CB 0.333 38.353 38.000 0.034 0.000 1.522 6 I HN 0.326 nan 8.210 nan 0.000 0.699 7 S N 1.097 116.817 115.700 0.033 0.000 2.585 7 S HA 0.218 4.698 4.470 0.017 0.000 0.273 7 S C 0.087 174.703 174.600 0.027 0.000 1.339 7 S CA -0.650 57.567 58.200 0.028 0.000 1.028 7 S CB 0.780 64.003 63.200 0.039 0.000 0.906 7 S HN 0.643 nan 8.310 nan 0.000 0.528 8 S N 2.053 117.766 115.700 0.022 0.000 2.693 8 S HA 0.464 4.944 4.470 0.017 0.000 0.276 8 S C -2.221 172.395 174.600 0.025 0.000 1.192 8 S CA -1.087 57.125 58.200 0.020 0.000 0.994 8 S CB 0.011 63.219 63.200 0.013 0.000 1.012 8 S HN 0.492 nan 8.310 nan 0.000 0.550 9 P HA 0.225 nan 4.420 nan 0.000 0.266 9 P C 0.237 177.553 177.300 0.027 0.000 1.195 9 P CA -0.073 63.042 63.100 0.025 0.000 0.768 9 P CB 0.418 32.126 31.700 0.013 0.000 0.838 10 R N 2.385 122.911 120.500 0.045 0.000 2.189 10 R HA -0.058 4.292 4.340 0.017 0.000 0.223 10 R C 0.205 176.506 176.300 0.001 0.000 1.092 10 R CA 0.404 56.536 56.100 0.053 0.000 0.989 10 R CB -0.260 30.123 30.300 0.138 0.000 0.876 10 R HN 0.454 nan 8.270 nan 0.000 0.457 11 K N 0.509 120.896 120.400 -0.020 0.000 3.244 11 K HA -0.227 4.103 4.320 0.017 0.000 0.270 11 K C -0.507 176.026 176.600 -0.112 0.000 1.016 11 K CA 0.753 57.010 56.287 -0.051 0.000 0.754 11 K CB -1.496 30.984 32.500 -0.034 0.000 1.326 11 K HN 0.383 nan 8.250 nan 0.000 0.465 12 R N 0.162 120.551 120.500 -0.184 0.000 2.634 12 R HA 0.466 4.816 4.340 0.017 0.000 0.263 12 R C -1.356 174.654 176.300 -0.483 0.000 1.060 12 R CA -0.752 55.125 56.100 -0.372 0.000 0.898 12 R CB 1.359 31.332 30.300 -0.545 0.000 1.253 12 R HN 0.213 nan 8.270 nan 0.000 0.461 13 I N 4.594 124.871 120.570 -0.487 0.000 2.382 13 I HA 0.289 4.469 4.170 0.017 0.000 0.285 13 I C -0.851 174.932 176.117 -0.557 0.000 1.007 13 I CA -0.829 60.243 61.300 -0.381 0.000 1.142 13 I CB 1.179 39.062 38.000 -0.196 0.000 1.289 13 I HN 0.548 nan 8.210 nan 0.000 0.453 14 Y N 4.977 125.156 120.300 -0.201 0.000 2.377 14 Y HA 0.093 4.654 4.550 0.017 0.000 0.330 14 Y C 1.680 177.453 175.900 -0.212 0.000 1.108 14 Y CA -0.127 57.828 58.100 -0.241 0.000 1.308 14 Y CB 0.310 38.681 38.460 -0.148 0.000 1.216 14 Y HN 0.460 nan 8.280 nan 0.000 0.518 15 H N 1.619 120.721 119.070 0.053 0.000 2.423 15 H HA -0.050 4.516 4.556 0.016 0.000 0.297 15 H C 0.028 175.357 175.328 0.001 0.000 1.075 15 H CA 1.386 57.442 56.048 0.013 0.000 1.342 15 H CB 0.027 29.787 29.762 -0.004 0.000 1.395 15 H HN 0.755 nan 8.280 nan 0.000 0.530 16 N N -1.761 116.996 118.700 0.095 0.000 2.825 16 N HA 0.062 4.812 4.740 0.017 0.000 0.253 16 N C 0.244 175.719 175.510 -0.060 0.000 1.426 16 N CA -0.652 52.396 53.050 -0.004 0.000 0.851 16 N CB 0.663 39.111 38.487 -0.065 0.000 1.470 16 N HN -0.181 nan 8.380 nan 0.000 0.517 17 I N 0.414 120.926 120.570 -0.098 0.000 2.454 17 I HA -0.000 4.180 4.170 0.017 0.000 0.254 17 I C 1.302 177.285 176.117 -0.224 0.000 1.156 17 I CA 1.145 62.362 61.300 -0.138 0.000 1.433 17 I CB -0.406 37.541 38.000 -0.088 0.000 1.082 17 I HN 0.641 nan 8.210 nan 0.000 0.432 18 L N -0.226 120.829 121.223 -0.280 0.000 2.265 18 L HA -0.160 4.190 4.340 0.017 0.000 0.215 18 L C 2.029 178.581 176.870 -0.530 0.000 1.117 18 L CA 1.042 55.603 54.840 -0.466 0.000 0.782 18 L CB -0.751 40.957 42.059 -0.584 0.000 0.914 18 L HN 0.288 nan 8.230 nan 0.000 0.441 19 E N -0.385 119.625 120.200 -0.317 0.000 2.482 19 E HA -0.096 4.264 4.350 0.017 0.000 0.196 19 E C 1.672 178.128 176.600 -0.241 0.000 1.047 19 E CA 1.189 57.477 56.400 -0.187 0.000 0.869 19 E CB 0.090 29.835 29.700 0.075 0.000 0.836 19 E HN 0.543 nan 8.360 nan 0.000 0.520 20 T N -1.598 112.698 114.554 -0.429 0.000 3.086 20 T HA 0.207 4.567 4.350 0.017 0.000 0.250 20 T C 0.801 175.305 174.700 -0.327 0.000 1.074 20 T CA -0.247 61.505 62.100 -0.581 0.000 0.988 20 T CB -0.113 68.387 68.868 -0.613 0.000 0.988 20 T HN -0.080 nan 8.240 nan 0.000 0.530 21 I N 2.277 122.666 120.570 -0.301 0.000 2.575 21 I HA 0.495 4.675 4.170 0.017 0.000 0.285 21 I C 1.363 177.379 176.117 -0.169 0.000 1.085 21 I CA 0.619 61.783 61.300 -0.226 0.000 1.403 21 I CB 0.368 38.188 38.000 -0.300 0.000 1.409 21 I HN 0.600 nan 8.210 nan 0.000 0.557 22 G N 3.506 112.255 108.800 -0.085 0.000 2.660 22 G HA2 0.096 4.066 3.960 0.017 0.000 0.247 22 G HA3 0.096 4.066 3.960 0.017 0.000 0.247 22 G C 0.436 175.327 174.900 -0.015 0.000 1.328 22 G CA -0.333 44.746 45.100 -0.036 0.000 0.884 22 G HN 1.536 nan 8.290 nan 0.000 0.531 23 G N -1.091 107.719 108.800 0.017 0.000 2.356 23 G HA2 0.201 4.171 3.960 0.017 0.000 0.296 23 G HA3 0.201 4.171 3.960 0.017 0.000 0.296 23 G C 0.860 175.745 174.900 -0.025 0.000 1.022 23 G CA 1.699 46.806 45.100 0.013 0.000 0.961 23 G HN 2.711 nan 8.290 nan 0.000 0.510 24 T N -0.719 113.816 114.554 -0.032 0.000 2.913 24 T HA 0.595 4.955 4.350 0.017 0.000 0.297 24 T C -1.494 173.087 174.700 -0.198 0.000 1.029 24 T CA -1.116 60.921 62.100 -0.104 0.000 1.104 24 T CB 2.144 70.976 68.868 -0.059 0.000 0.964 24 T HN 0.270 nan 8.240 nan 0.000 0.532 25 P HA 0.207 nan 4.420 nan 0.000 0.271 25 P C -0.943 176.187 177.300 -0.284 0.000 1.216 25 P CA -0.604 62.249 63.100 -0.411 0.000 0.771 25 P CB 0.625 31.875 31.700 -0.750 0.000 0.864 26 L N 5.415 126.531 121.223 -0.179 0.000 2.262 26 L HA 0.311 4.661 4.340 0.017 0.000 0.288 26 L C -0.665 176.140 176.870 -0.109 0.000 1.035 26 L CA -0.477 54.292 54.840 -0.119 0.000 0.820 26 L CB 1.119 43.132 42.059 -0.076 0.000 1.204 26 L HN 0.110 nan 8.230 nan 0.000 0.424 27 V N 4.150 124.004 119.914 -0.100 0.000 2.555 27 V HA 0.445 4.575 4.120 0.017 0.000 0.302 27 V C -0.109 175.937 176.094 -0.079 0.000 1.038 27 V CA -0.955 61.300 62.300 -0.074 0.000 0.887 27 V CB 1.742 33.529 31.823 -0.060 0.000 0.991 27 V HN 0.673 nan 8.190 nan 0.000 0.434 28 E N 3.812 123.954 120.200 -0.097 0.000 2.338 28 E HA 0.440 4.800 4.350 0.017 0.000 0.272 28 E C -0.925 175.450 176.600 -0.375 0.000 1.029 28 E CA -0.336 55.926 56.400 -0.230 0.000 0.872 28 E CB 1.186 30.729 29.700 -0.261 0.000 1.015 28 E HN 0.455 nan 8.360 nan 0.000 0.417 29 L N 3.085 124.090 121.223 -0.363 0.000 2.357 29 L HA 0.234 4.584 4.340 0.017 0.000 0.273 29 L C 0.805 177.393 176.870 -0.469 0.000 1.080 29 L CA -0.355 54.328 54.840 -0.263 0.000 0.803 29 L CB 0.633 42.635 42.059 -0.096 0.000 1.174 29 L HN 0.692 nan 8.230 nan 0.000 0.443 30 H N 1.437 120.539 119.070 0.054 0.000 2.276 30 H HA 0.082 4.648 4.556 0.017 0.000 0.199 30 H C 1.642 177.000 175.328 0.051 0.000 0.867 30 H CA 0.742 56.817 56.048 0.045 0.000 0.948 30 H CB 0.190 29.976 29.762 0.039 0.000 1.251 30 H HN 0.780 nan 8.280 nan 0.000 0.388 31 G N 1.659 110.578 108.800 0.199 0.000 2.480 31 G HA2 -0.217 3.753 3.960 0.017 0.000 0.216 31 G HA3 -0.217 3.753 3.960 0.017 0.000 0.216 31 G C 1.522 176.479 174.900 0.095 0.000 1.200 31 G CA 2.253 47.451 45.100 0.163 0.000 0.782 31 G HN 0.328 nan 8.290 nan 0.000 0.554 32 V N -0.104 119.888 119.914 0.129 0.000 3.510 32 V HA 0.145 4.275 4.120 0.017 0.000 0.270 32 V C 2.063 178.196 176.094 0.065 0.000 1.201 32 V CA 1.921 64.280 62.300 0.099 0.000 1.166 32 V CB -0.773 31.134 31.823 0.139 0.000 0.825 32 V HN 0.463 nan 8.190 nan 0.000 0.484 33 T N -2.901 111.691 114.554 0.063 0.000 3.054 33 T HA 0.185 4.545 4.350 0.017 0.000 0.255 33 T C 0.824 175.574 174.700 0.083 0.000 1.035 33 T CA 0.312 62.448 62.100 0.061 0.000 0.941 33 T CB -0.216 68.675 68.868 0.039 0.000 1.026 33 T HN 0.620 nan 8.240 nan 0.000 0.533 34 E N 2.173 122.412 120.200 0.064 0.000 1.774 34 E HA 0.000 4.360 4.350 0.017 0.000 0.265 34 E C -0.669 175.961 176.600 0.050 0.000 1.207 34 E CA -0.258 56.167 56.400 0.041 0.000 1.054 34 E CB -0.242 29.455 29.700 -0.006 0.000 1.074 34 E HN 0.462 nan 8.360 nan 0.000 0.433 35 H N 3.031 122.091 119.070 -0.016 0.000 2.894 35 H HA 0.217 4.783 4.556 0.017 0.000 0.367 35 H C -2.232 173.090 175.328 -0.010 0.000 1.144 35 H CA -2.016 54.021 56.048 -0.018 0.000 1.180 35 H CB 2.128 31.880 29.762 -0.015 0.000 1.758 35 H HN 0.195 nan 8.280 nan 0.000 0.541 36 P HA -0.188 nan 4.420 nan 0.000 0.217 36 P C 0.949 178.350 177.300 0.169 0.000 1.158 36 P CA 1.726 64.860 63.100 0.057 0.000 0.887 36 P CB 0.227 31.899 31.700 -0.046 0.000 0.792 37 R N -1.118 119.577 120.500 0.325 0.000 2.325 37 R HA 0.118 4.468 4.340 0.017 0.000 0.214 37 R C 0.011 176.352 176.300 0.069 0.000 0.961 37 R CA 0.430 56.613 56.100 0.138 0.000 1.086 37 R CB -0.317 30.030 30.300 0.078 0.000 1.037 37 R HN 0.197 nan 8.270 nan 0.000 0.493 38 I N 2.639 123.265 120.570 0.094 0.000 2.371 38 I HA 0.190 4.370 4.170 0.017 0.000 0.282 38 I C 0.728 176.875 176.117 0.050 0.000 1.031 38 I CA -0.800 60.529 61.300 0.048 0.000 1.180 38 I CB 0.773 38.804 38.000 0.052 0.000 1.336 38 I HN 0.060 nan 8.210 nan 0.000 0.467 39 K N 5.234 125.654 120.400 0.034 0.000 2.336 39 K HA 0.058 4.388 4.320 0.017 0.000 0.262 39 K C 1.091 177.710 176.600 0.032 0.000 0.992 39 K CA 0.228 56.533 56.287 0.030 0.000 0.927 39 K CB 0.084 32.597 32.500 0.021 0.000 0.956 39 K HN 0.737 nan 8.250 nan 0.000 0.495 40 K N -0.002 120.417 120.400 0.031 0.000 2.288 40 K HA 0.029 4.359 4.320 0.017 0.000 0.201 40 K C 1.877 178.496 176.600 0.032 0.000 1.048 40 K CA 1.474 57.782 56.287 0.036 0.000 0.956 40 K CB 0.123 32.641 32.500 0.029 0.000 0.746 40 K HN 0.567 nan 8.250 nan 0.000 0.461 41 G N 0.587 109.400 108.800 0.022 0.000 2.511 41 G HA2 -0.077 3.893 3.960 0.017 0.000 0.217 41 G HA3 -0.077 3.893 3.960 0.017 0.000 0.217 41 G C 0.095 175.004 174.900 0.014 0.000 1.133 41 G CA 0.124 45.234 45.100 0.016 0.000 0.792 41 G HN 0.307 nan 8.290 nan 0.000 0.539 42 T N 2.057 116.620 114.554 0.016 0.000 2.779 42 T HA 0.389 4.749 4.350 0.017 0.000 0.296 42 T C 0.091 174.796 174.700 0.009 0.000 0.938 42 T CA -0.111 61.995 62.100 0.010 0.000 1.119 42 T CB 0.907 69.780 68.868 0.009 0.000 0.891 42 T HN 0.156 nan 8.240 nan 0.000 0.526 43 R N 2.862 123.362 120.500 0.000 0.000 2.294 43 R HA 0.505 4.855 4.340 0.017 0.000 0.319 43 R C -0.879 175.408 176.300 -0.022 0.000 0.984 43 R CA -0.825 55.269 56.100 -0.010 0.000 0.861 43 R CB 0.991 31.284 30.300 -0.011 0.000 1.104 43 R HN 0.427 nan 8.270 nan 0.000 0.451 44 I N 4.741 125.286 120.570 -0.041 0.000 2.390 44 I HA 0.274 4.454 4.170 0.017 0.000 0.283 44 I C -0.447 175.630 176.117 -0.066 0.000 1.016 44 I CA -0.074 61.200 61.300 -0.043 0.000 1.151 44 I CB 1.151 39.130 38.000 -0.036 0.000 1.293 44 I HN 0.342 nan 8.210 nan 0.000 0.458 45 L N 6.524 127.718 121.223 -0.048 0.000 2.334 45 L HA 0.810 5.160 4.340 0.017 0.000 0.273 45 L C -0.349 176.499 176.870 -0.036 0.000 1.013 45 L CA -1.265 53.542 54.840 -0.054 0.000 0.816 45 L CB 1.883 43.913 42.059 -0.047 0.000 1.278 45 L HN 0.308 nan 8.230 nan 0.000 0.431 46 V N -0.365 119.525 119.914 -0.039 0.000 2.495 46 V HA 0.496 4.626 4.120 0.017 0.000 0.298 46 V C -0.480 175.586 176.094 -0.048 0.000 1.031 46 V CA -0.918 61.368 62.300 -0.023 0.000 0.871 46 V CB 1.536 33.361 31.823 0.002 0.000 0.988 46 V HN 0.756 nan 8.190 nan 0.000 0.432 47 K N 4.818 125.194 120.400 -0.040 0.000 2.268 47 K HA 0.534 4.864 4.320 0.017 0.000 0.276 47 K C -0.661 175.886 176.600 -0.089 0.000 1.080 47 K CA -0.605 55.643 56.287 -0.065 0.000 0.910 47 K CB 0.683 33.169 32.500 -0.024 0.000 1.163 47 K HN 0.868 nan 8.250 nan 0.000 0.465 48 L N 5.293 126.403 121.223 -0.188 0.000 2.462 48 L HA 0.087 4.437 4.340 0.017 0.000 0.283 48 L C 0.994 177.725 176.870 -0.231 0.000 1.166 48 L CA -0.329 54.322 54.840 -0.316 0.000 0.964 48 L CB 0.364 42.135 42.059 -0.479 0.000 1.294 48 L HN 0.646 nan 8.230 nan 0.000 0.449 49 E N 1.780 121.923 120.200 -0.095 0.000 2.478 49 E HA -0.159 4.201 4.350 0.017 0.000 0.198 49 E C 1.326 177.989 176.600 0.104 0.000 1.046 49 E CA 0.732 57.152 56.400 0.032 0.000 0.870 49 E CB 0.045 29.799 29.700 0.090 0.000 0.818 49 E HN 0.756 nan 8.360 nan 0.000 0.527 50 Y N -2.772 117.646 120.300 0.198 0.000 2.578 50 Y HA 0.137 4.697 4.550 0.016 0.000 0.297 50 Y C 1.356 177.295 175.900 0.066 0.000 1.176 50 Y CA -0.248 57.922 58.100 0.117 0.000 1.315 50 Y CB -0.874 37.635 38.460 0.083 0.000 1.031 50 Y HN -0.177 nan 8.280 nan 0.000 0.524 51 F N 1.255 121.168 119.950 -0.062 0.000 2.811 51 F HA 0.112 4.649 4.527 0.017 0.000 0.301 51 F C 0.471 176.258 175.800 -0.021 0.000 1.151 51 F CA -0.498 57.485 58.000 -0.028 0.000 1.412 51 F CB -0.693 38.243 39.000 -0.106 0.000 1.113 51 F HN 0.090 nan 8.300 nan 0.000 0.579 52 N N 1.632 120.403 118.700 0.119 0.000 2.444 52 N HA 0.027 4.777 4.740 0.017 0.000 0.255 52 N C -1.336 174.177 175.510 0.006 0.000 1.255 52 N CA -1.022 52.052 53.050 0.041 0.000 0.933 52 N CB 0.310 38.821 38.487 0.040 0.000 1.143 52 N HN -0.179 nan 8.380 nan 0.000 0.453 53 P HA -0.215 nan 4.420 nan 0.000 0.218 53 P C 0.262 177.565 177.300 0.004 0.000 1.152 53 P CA 1.754 64.830 63.100 -0.040 0.000 0.857 53 P CB 0.228 31.885 31.700 -0.072 0.000 0.787 54 M N -1.235 118.373 119.600 0.012 0.000 2.771 54 M HA 0.174 4.664 4.480 0.017 0.000 0.341 54 M C 0.363 176.689 176.300 0.044 0.000 1.226 54 M CA -0.441 54.878 55.300 0.033 0.000 0.955 54 M CB -0.755 31.844 32.600 -0.002 0.000 1.318 54 M HN -0.179 nan 8.290 nan 0.000 0.514 55 S N 0.689 116.426 115.700 0.062 0.000 3.581 55 S HA -0.117 4.363 4.470 0.017 0.000 0.354 55 S C 0.318 175.016 174.600 0.164 0.000 1.059 55 S CA 1.010 59.284 58.200 0.124 0.000 1.060 55 S CB -1.614 61.636 63.200 0.083 0.000 0.908 55 S HN 0.787 nan 8.310 nan 0.000 0.475 56 S N -1.402 114.375 115.700 0.129 0.000 2.547 56 S HA 0.603 5.083 4.470 0.017 0.000 0.270 56 S C 0.506 175.175 174.600 0.116 0.000 1.150 56 S CA -0.127 58.154 58.200 0.135 0.000 0.850 56 S CB 1.622 64.881 63.200 0.098 0.000 1.118 56 S HN 0.708 nan 8.310 nan 0.000 0.461 57 V N 2.827 122.820 119.914 0.132 0.000 2.720 57 V HA -0.036 4.094 4.120 0.017 0.000 0.256 57 V C 1.894 178.070 176.094 0.136 0.000 1.082 57 V CA 1.773 64.160 62.300 0.144 0.000 1.101 57 V CB -0.765 31.155 31.823 0.162 0.000 0.693 57 V HN 0.840 nan 8.190 nan 0.000 0.479 58 K N 0.186 120.647 120.400 0.101 0.000 2.360 58 K HA -0.122 4.208 4.320 0.017 0.000 0.201 58 K C 1.607 178.239 176.600 0.053 0.000 1.046 58 K CA 1.237 57.567 56.287 0.072 0.000 0.945 58 K CB -0.613 31.912 32.500 0.042 0.000 0.750 58 K HN 0.539 nan 8.250 nan 0.000 0.464 59 D N 0.654 121.083 120.400 0.048 0.000 2.149 59 D HA -0.128 4.522 4.640 0.017 0.000 0.198 59 D C 1.937 178.278 176.300 0.068 0.000 0.990 59 D CA 1.007 55.026 54.000 0.032 0.000 0.839 59 D CB 0.019 40.821 40.800 0.004 0.000 0.948 59 D HN 0.201 nan 8.370 nan 0.000 0.460 60 R N 0.064 120.598 120.500 0.056 0.000 2.081 60 R HA -0.056 4.294 4.340 0.017 0.000 0.235 60 R C 2.306 178.645 176.300 0.065 0.000 1.131 60 R CA 0.787 56.922 56.100 0.059 0.000 0.960 60 R CB -0.344 29.923 30.300 -0.055 0.000 0.856 60 R HN 0.125 nan 8.270 nan 0.000 0.436 61 V N 0.189 120.112 119.914 0.015 0.000 2.323 61 V HA -0.107 4.023 4.120 0.017 0.000 0.244 61 V C 2.424 178.541 176.094 0.040 0.000 1.041 61 V CA 2.062 64.363 62.300 0.003 0.000 1.025 61 V CB -1.032 30.802 31.823 0.018 0.000 0.656 61 V HN 0.516 nan 8.190 nan 0.000 0.451 62 G N -0.251 108.590 108.800 0.067 0.000 2.446 62 G HA2 -0.328 3.642 3.960 0.017 0.000 0.217 62 G HA3 -0.328 3.642 3.960 0.017 0.000 0.217 62 G C 1.551 176.539 174.900 0.147 0.000 1.168 62 G CA 1.190 46.341 45.100 0.085 0.000 0.771 62 G HN 0.477 nan 8.290 nan 0.000 0.551 63 F N 2.330 122.307 119.950 0.045 0.000 2.046 63 F HA -0.121 4.415 4.527 0.016 0.000 0.297 63 F C 2.269 178.160 175.800 0.153 0.000 1.123 63 F CA 1.983 60.040 58.000 0.096 0.000 1.199 63 F CB -0.756 38.250 39.000 0.010 0.000 0.972 63 F HN 0.200 nan 8.300 nan 0.000 0.474 64 N N 0.754 119.255 118.700 -0.332 0.000 2.069 64 N HA -0.196 4.554 4.740 0.017 0.000 0.191 64 N C 1.981 177.360 175.510 -0.219 0.000 1.031 64 N CA 2.179 54.982 53.050 -0.412 0.000 0.852 64 N CB -0.450 37.942 38.487 -0.158 0.000 1.018 64 N HN 0.488 nan 8.380 nan 0.000 0.423 65 I N -0.446 120.075 120.570 -0.081 0.000 2.118 65 I HA -0.298 3.882 4.170 0.017 0.000 0.241 65 I C 1.961 178.067 176.117 -0.017 0.000 1.070 65 I CA 1.083 62.387 61.300 0.006 0.000 1.327 65 I CB -0.394 37.656 38.000 0.083 0.000 1.034 65 I HN 0.047 nan 8.210 nan 0.000 0.405 66 V N -0.083 119.816 119.914 -0.025 0.000 2.358 66 V HA -0.298 3.832 4.120 0.017 0.000 0.246 66 V C 2.250 178.132 176.094 -0.354 0.000 1.047 66 V CA 1.741 63.951 62.300 -0.149 0.000 1.035 66 V CB -0.798 31.040 31.823 0.025 0.000 0.658 66 V HN 0.382 nan 8.190 nan 0.000 0.452 67 Y N 1.003 121.017 120.300 -0.477 0.000 2.145 67 Y HA -0.215 4.345 4.550 0.016 0.000 0.286 67 Y C 2.687 178.301 175.900 -0.477 0.000 1.145 67 Y CA 1.648 59.390 58.100 -0.597 0.000 1.148 67 Y CB -0.471 37.594 38.460 -0.657 0.000 0.981 67 Y HN 0.206 nan 8.280 nan 0.000 0.507 68 Q N 0.042 119.581 119.800 -0.435 0.000 2.050 68 Q HA -0.139 4.211 4.340 0.017 0.000 0.202 68 Q C 2.593 178.351 176.000 -0.403 0.000 0.980 68 Q CA 1.581 57.129 55.803 -0.425 0.000 0.840 68 Q CB -1.031 27.549 28.738 -0.263 0.000 0.898 68 Q HN 0.569 nan 8.270 nan 0.000 0.424 69 A N 0.896 123.458 122.820 -0.431 0.000 1.917 69 A HA -0.210 4.120 4.320 0.017 0.000 0.219 69 A C 2.180 179.417 177.584 -0.579 0.000 1.182 69 A CA 1.507 53.185 52.037 -0.598 0.000 0.633 69 A CB -0.770 17.475 19.000 -1.257 0.000 0.819 69 A HN 0.357 nan 8.150 nan 0.000 0.448 70 I N -0.831 119.382 120.570 -0.594 0.000 2.202 70 I HA -0.237 3.943 4.170 0.017 0.000 0.242 70 I C 2.292 178.194 176.117 -0.358 0.000 1.091 70 I CA 1.597 62.597 61.300 -0.500 0.000 1.368 70 I CB -0.292 37.370 38.000 -0.564 0.000 1.058 70 I HN 0.273 nan 8.210 nan 0.000 0.410 71 K N 0.328 120.490 120.400 -0.398 0.000 2.362 71 K HA -0.143 4.187 4.320 0.017 0.000 0.200 71 K C 1.230 177.686 176.600 -0.239 0.000 1.046 71 K CA 0.959 57.057 56.287 -0.316 0.000 0.952 71 K CB -0.065 32.182 32.500 -0.422 0.000 0.753 71 K HN 0.272 nan 8.250 nan 0.000 0.466 72 D N -0.757 119.492 120.400 -0.252 0.000 2.216 72 D HA 0.004 4.654 4.640 0.017 0.000 0.208 72 D C 1.284 177.495 176.300 -0.149 0.000 0.960 72 D CA 1.327 55.219 54.000 -0.181 0.000 0.861 72 D CB 0.512 41.207 40.800 -0.174 0.000 0.985 72 D HN 0.340 nan 8.370 nan 0.000 0.493 73 G N 0.130 108.821 108.800 -0.183 0.000 2.192 73 G HA2 -0.269 3.701 3.960 0.017 0.000 0.193 73 G HA3 -0.269 3.701 3.960 0.017 0.000 0.193 73 G C 1.236 176.052 174.900 -0.141 0.000 0.999 73 G CA 0.147 45.164 45.100 -0.138 0.000 0.659 73 G HN 0.246 nan 8.290 nan 0.000 0.503 74 R N -0.938 119.450 120.500 -0.186 0.000 2.189 74 R HA 0.220 4.570 4.340 0.017 0.000 0.223 74 R C 0.663 176.808 176.300 -0.258 0.000 1.092 74 R CA 1.056 57.072 56.100 -0.140 0.000 0.989 74 R CB 0.055 30.309 30.300 -0.076 0.000 0.876 74 R HN 0.382 nan 8.270 nan 0.000 0.457 75 L N 1.373 122.319 121.223 -0.462 0.000 2.376 75 L HA 0.310 4.660 4.340 0.017 0.000 0.275 75 L C -1.026 175.654 176.870 -0.316 0.000 0.987 75 L CA -0.475 54.054 54.840 -0.519 0.000 0.828 75 L CB 1.318 42.801 42.059 -0.960 0.000 1.249 75 L HN -0.033 nan 8.230 nan 0.000 0.409 76 K N 3.783 124.128 120.400 -0.090 0.000 2.509 76 K HA 0.739 5.069 4.320 0.017 0.000 0.266 76 K C -2.927 173.826 176.600 0.256 0.000 0.987 76 K CA -2.134 54.197 56.287 0.072 0.000 0.868 76 K CB 1.199 33.704 32.500 0.009 0.000 1.421 76 K HN 0.184 nan 8.250 nan 0.000 0.444 77 P HA -0.109 nan 4.420 nan 0.000 0.261 77 P C 0.606 177.930 177.300 0.040 0.000 1.158 77 P CA 2.151 65.287 63.100 0.060 0.000 0.758 77 P CB 0.296 31.999 31.700 0.005 0.000 0.763 78 G N 1.839 110.634 108.800 -0.008 0.000 2.399 78 G HA2 -0.255 3.715 3.960 0.017 0.000 0.216 78 G HA3 -0.255 3.715 3.960 0.017 0.000 0.216 78 G C 0.380 175.279 174.900 -0.002 0.000 1.096 78 G CA 0.047 45.139 45.100 -0.014 0.000 0.650 78 G HN 0.464 nan 8.290 nan 0.000 0.512 79 M N 0.601 120.241 119.600 0.068 0.000 1.878 79 M HA 0.609 5.099 4.480 0.017 0.000 0.236 79 M C 0.432 176.802 176.300 0.116 0.000 1.315 79 M CA 0.505 55.822 55.300 0.028 0.000 0.986 79 M CB 0.350 32.988 32.600 0.064 0.000 1.324 79 M HN 0.281 nan 8.290 nan 0.000 0.474 80 E N 0.062 120.310 120.200 0.080 0.000 2.356 80 E HA 0.477 4.837 4.350 0.017 0.000 0.275 80 E C -1.465 175.325 176.600 0.318 0.000 0.904 80 E CA -0.584 55.950 56.400 0.223 0.000 0.757 80 E CB 2.463 32.279 29.700 0.193 0.000 1.232 80 E HN 0.444 nan 8.360 nan 0.000 0.442 81 I N 2.426 123.184 120.570 0.314 0.000 2.720 81 I HA 0.396 4.576 4.170 0.017 0.000 0.287 81 I C 0.035 176.307 176.117 0.259 0.000 1.090 81 I CA -0.233 61.253 61.300 0.311 0.000 1.384 81 I CB 0.636 38.790 38.000 0.258 0.000 1.420 81 I HN 0.408 nan 8.210 nan 0.000 0.575 82 I N 3.838 124.505 120.570 0.162 0.000 2.731 82 I HA 0.315 4.495 4.170 0.017 0.000 0.289 82 I C -1.311 174.800 176.117 -0.010 0.000 1.399 82 I CA -0.108 61.235 61.300 0.071 0.000 1.048 82 I CB 1.957 39.972 38.000 0.026 0.000 1.345 82 I HN 0.670 nan 8.210 nan 0.000 0.425 83 E N 3.981 124.178 120.200 -0.004 0.000 2.454 83 E HA 0.668 5.028 4.350 0.017 0.000 0.279 83 E C -1.898 174.706 176.600 0.007 0.000 1.029 83 E CA -0.518 55.876 56.400 -0.011 0.000 0.831 83 E CB 2.477 32.177 29.700 -0.001 0.000 1.405 83 E HN 0.396 nan 8.360 nan 0.000 0.463 84 S N 0.552 116.271 115.700 0.031 0.000 2.647 84 S HA 0.667 5.147 4.470 0.017 0.000 0.300 84 S C -1.143 173.516 174.600 0.099 0.000 1.129 84 S CA -0.632 57.600 58.200 0.052 0.000 1.029 84 S CB 1.523 64.752 63.200 0.048 0.000 1.007 84 S HN 0.544 nan 8.310 nan 0.000 0.484 85 T N -0.201 114.405 114.554 0.087 0.000 2.838 85 T HA 0.534 4.894 4.350 0.017 0.000 0.292 85 T C 0.824 175.590 174.700 0.109 0.000 1.113 85 T CA -0.131 62.031 62.100 0.103 0.000 1.008 85 T CB 1.448 70.343 68.868 0.046 0.000 1.259 85 T HN 0.481 nan 8.240 nan 0.000 0.520 86 S N -0.136 115.634 115.700 0.117 0.000 2.575 86 S HA 0.520 5.000 4.470 0.017 0.000 0.215 86 S C 1.265 175.906 174.600 0.067 0.000 0.966 86 S CA 1.033 59.299 58.200 0.111 0.000 0.911 86 S CB -0.369 62.921 63.200 0.150 0.000 0.780 86 S HN 1.544 nan 8.310 nan 0.000 0.514 87 G N 1.945 110.771 108.800 0.043 0.000 2.067 87 G HA2 -0.150 3.820 3.960 0.017 0.000 0.080 87 G HA3 -0.150 3.820 3.960 0.017 0.000 0.080 87 G C 0.576 175.477 174.900 0.002 0.000 2.159 87 G CA -0.003 45.106 45.100 0.015 0.000 1.192 87 G HN 0.377 nan 8.290 nan 0.000 0.351 88 N N 0.698 119.404 118.700 0.009 0.000 2.205 88 N HA -0.039 4.711 4.740 0.017 0.000 0.186 88 N C 2.071 177.576 175.510 -0.008 0.000 1.015 88 N CA 1.760 54.812 53.050 0.004 0.000 0.862 88 N CB -0.134 38.373 38.487 0.034 0.000 0.986 88 N HN 0.412 nan 8.380 nan 0.000 0.429 89 T N -0.147 114.405 114.554 -0.004 0.000 2.746 89 T HA -0.104 4.256 4.350 0.017 0.000 0.267 89 T C 2.049 176.739 174.700 -0.017 0.000 1.039 89 T CA 1.319 63.411 62.100 -0.013 0.000 1.142 89 T CB -0.710 68.140 68.868 -0.030 0.000 0.866 89 T HN 0.452 nan 8.240 nan 0.000 0.444 90 G N 1.361 110.154 108.800 -0.012 0.000 2.446 90 G HA2 -0.170 3.800 3.960 0.017 0.000 0.217 90 G HA3 -0.170 3.800 3.960 0.017 0.000 0.217 90 G C 1.522 176.389 174.900 -0.056 0.000 1.168 90 G CA 0.651 45.742 45.100 -0.014 0.000 0.771 90 G HN 0.500 nan 8.290 nan 0.000 0.551 91 I N 1.362 121.885 120.570 -0.080 0.000 2.179 91 I HA -0.169 4.011 4.170 0.017 0.000 0.242 91 I C 3.288 179.246 176.117 -0.264 0.000 1.088 91 I CA 1.022 62.216 61.300 -0.176 0.000 1.357 91 I CB -0.259 37.670 38.000 -0.117 0.000 1.051 91 I HN 0.244 nan 8.210 nan 0.000 0.409 92 A N 0.778 123.514 122.820 -0.140 0.000 1.972 92 A HA -0.127 4.203 4.320 0.017 0.000 0.219 92 A C 2.289 179.825 177.584 -0.081 0.000 1.169 92 A CA 1.321 53.294 52.037 -0.107 0.000 0.635 92 A CB -0.723 18.263 19.000 -0.023 0.000 0.810 92 A HN 0.395 nan 8.150 nan 0.000 0.446 93 L N -1.118 120.073 121.223 -0.052 0.000 2.109 93 L HA -0.193 4.157 4.340 0.017 0.000 0.207 93 L C 2.598 179.458 176.870 -0.017 0.000 1.086 93 L CA 0.929 55.776 54.840 0.011 0.000 0.760 93 L CB -0.561 41.520 42.059 0.038 0.000 0.910 93 L HN 0.469 nan 8.230 nan 0.000 0.437 94 C N -0.761 118.458 119.300 -0.135 0.000 2.446 94 C HA -0.179 4.291 4.460 0.017 0.000 0.277 94 C C 2.862 177.693 174.990 -0.265 0.000 1.275 94 C CA 0.809 59.725 59.018 -0.170 0.000 1.727 94 C CB -0.670 26.906 27.740 -0.273 0.000 2.010 94 C HN 0.559 nan 8.230 nan 0.000 0.486 95 Q N 0.923 120.409 119.800 -0.523 0.000 2.084 95 Q HA -0.165 4.185 4.340 0.017 0.000 0.202 95 Q C 2.283 178.257 176.000 -0.045 0.000 0.978 95 Q CA 1.910 57.519 55.803 -0.324 0.000 0.844 95 Q CB -0.229 28.321 28.738 -0.313 0.000 0.898 95 Q HN 0.653 nan 8.270 nan 0.000 0.426 96 A N 0.318 123.145 122.820 0.011 0.000 1.898 96 A HA -0.063 4.267 4.320 0.017 0.000 0.216 96 A C 2.270 179.991 177.584 0.229 0.000 1.181 96 A CA 1.480 53.598 52.037 0.136 0.000 0.620 96 A CB -1.280 17.895 19.000 0.291 0.000 0.819 96 A HN 0.597 nan 8.150 nan 0.000 0.442 97 G N -0.314 108.620 108.800 0.223 0.000 2.446 97 G HA2 -0.037 3.933 3.960 0.017 0.000 0.217 97 G HA3 -0.037 3.933 3.960 0.017 0.000 0.217 97 G C 1.778 176.829 174.900 0.251 0.000 1.168 97 G CA 1.637 46.911 45.100 0.290 0.000 0.771 97 G HN 0.800 nan 8.290 nan 0.000 0.551 98 A N 0.134 123.068 122.820 0.189 0.000 1.865 98 A HA -0.009 4.321 4.320 0.017 0.000 0.217 98 A C 2.635 180.280 177.584 0.101 0.000 1.191 98 A CA 2.172 54.312 52.037 0.171 0.000 0.623 98 A CB -0.803 18.348 19.000 0.252 0.000 0.826 98 A HN 0.310 nan 8.150 nan 0.000 0.444 99 V N -1.550 118.376 119.914 0.020 0.000 2.343 99 V HA -0.203 3.927 4.120 0.017 0.000 0.247 99 V C 2.175 178.210 176.094 -0.098 0.000 1.051 99 V CA 1.894 64.120 62.300 -0.124 0.000 1.036 99 V CB -0.933 30.686 31.823 -0.340 0.000 0.654 99 V HN 0.539 nan 8.190 nan 0.000 0.451 100 F N 0.628 120.676 119.950 0.163 0.000 2.780 100 F HA 0.391 4.927 4.527 0.015 0.000 0.299 100 F C 1.842 177.780 175.800 0.229 0.000 1.146 100 F CA 0.525 58.661 58.000 0.227 0.000 1.428 100 F CB -0.640 38.536 39.000 0.295 0.000 1.115 100 F HN 0.286 nan 8.300 nan 0.000 0.583 101 G N -0.006 108.970 108.800 0.294 0.000 2.248 101 G HA2 -0.303 3.667 3.960 0.017 0.000 0.263 101 G HA3 -0.303 3.667 3.960 0.017 0.000 0.263 101 G C -0.561 174.305 174.900 -0.057 0.000 1.082 101 G CA -0.459 44.697 45.100 0.092 0.000 0.863 101 G HN 0.354 nan 8.290 nan 0.000 0.495 102 Y N -0.694 119.692 120.300 0.144 0.000 2.376 102 Y HA 0.555 5.114 4.550 0.015 0.000 0.340 102 Y C 0.725 176.696 175.900 0.119 0.000 0.965 102 Y CA -1.095 57.075 58.100 0.118 0.000 1.078 102 Y CB 1.304 39.836 38.460 0.120 0.000 1.193 102 Y HN 0.306 nan 8.280 nan 0.000 0.452 103 R N 2.914 123.543 120.500 0.215 0.000 2.442 103 R HA 0.453 4.803 4.340 0.017 0.000 0.291 103 R C -1.409 175.019 176.300 0.214 0.000 1.069 103 R CA -0.088 56.119 56.100 0.179 0.000 1.022 103 R CB 0.405 30.784 30.300 0.132 0.000 0.976 103 R HN 0.538 nan 8.270 nan 0.000 0.443 104 V N 4.364 124.387 119.914 0.181 0.000 2.732 104 V HA 0.369 4.499 4.120 0.017 0.000 0.310 104 V C -0.221 175.956 176.094 0.137 0.000 1.053 104 V CA -0.837 61.563 62.300 0.166 0.000 0.957 104 V CB 1.925 33.830 31.823 0.136 0.000 1.018 104 V HN 0.869 nan 8.190 nan 0.000 0.452 105 N N 3.671 122.444 118.700 0.120 0.000 2.352 105 N HA 0.580 5.330 4.740 0.017 0.000 0.291 105 N C -1.554 173.981 175.510 0.041 0.000 1.040 105 N CA -0.473 52.622 53.050 0.076 0.000 0.864 105 N CB 2.649 41.173 38.487 0.062 0.000 1.440 105 N HN 0.351 nan 8.380 nan 0.000 0.483 106 I N 0.829 121.417 120.570 0.030 0.000 2.785 106 I HA 0.628 4.808 4.170 0.017 0.000 0.302 106 I C -0.285 175.839 176.117 0.011 0.000 1.069 106 I CA -0.995 60.318 61.300 0.021 0.000 1.045 106 I CB 1.768 39.785 38.000 0.028 0.000 1.236 106 I HN 0.493 nan 8.210 nan 0.000 0.429 107 A N 6.750 129.577 122.820 0.011 0.000 2.411 107 A HA 0.785 5.115 4.320 0.017 0.000 0.285 107 A C -0.834 176.765 177.584 0.025 0.000 1.129 107 A CA -0.491 51.552 52.037 0.010 0.000 0.736 107 A CB 1.751 20.748 19.000 -0.004 0.000 1.186 107 A HN 0.803 nan 8.150 nan 0.000 0.445 108 M N 3.057 122.672 119.600 0.025 0.000 2.593 108 M HA 0.638 5.128 4.480 0.017 0.000 0.290 108 M C -3.067 173.250 176.300 0.028 0.000 1.244 108 M CA -2.100 53.221 55.300 0.035 0.000 0.857 108 M CB 2.870 35.490 32.600 0.033 0.000 1.738 108 M HN 0.271 nan 8.290 nan 0.000 0.461 109 P HA 0.147 nan 4.420 nan 0.000 0.281 109 P C -1.060 176.251 177.300 0.018 0.000 1.286 109 P CA -0.182 62.933 63.100 0.025 0.000 0.772 109 P CB 0.581 32.299 31.700 0.031 0.000 0.862 110 S N 1.713 117.420 115.700 0.011 0.000 2.503 110 S HA 0.223 4.703 4.470 0.017 0.000 0.317 110 S C 0.721 175.325 174.600 0.007 0.000 1.162 110 S CA 0.336 58.541 58.200 0.007 0.000 1.124 110 S CB -0.484 62.718 63.200 0.005 0.000 1.207 110 S HN 0.559 nan 8.310 nan 0.000 0.538 111 T N 2.067 116.626 114.554 0.009 0.000 3.795 111 T HA 0.011 4.371 4.350 0.017 0.000 0.279 111 T C 1.058 175.769 174.700 0.018 0.000 0.922 111 T CA 0.037 62.144 62.100 0.011 0.000 0.705 111 T CB -0.626 68.247 68.868 0.007 0.000 1.164 111 T HN 0.378 nan 8.240 nan 0.000 0.882 112 M N 1.753 121.364 119.600 0.019 0.000 2.214 112 M HA 0.311 4.801 4.480 0.017 0.000 0.257 112 M C 1.002 177.306 176.300 0.008 0.000 1.125 112 M CA 1.477 56.795 55.300 0.030 0.000 1.099 112 M CB -0.788 31.831 32.600 0.032 0.000 1.209 112 M HN 0.408 nan 8.290 nan 0.000 0.448 113 S N 0.006 115.685 115.700 -0.034 0.000 2.673 113 S HA 0.239 4.719 4.470 0.017 0.000 0.256 113 S C 0.367 174.921 174.600 -0.077 0.000 1.141 113 S CA -0.594 57.555 58.200 -0.085 0.000 1.109 113 S CB 1.176 64.249 63.200 -0.212 0.000 1.101 113 S HN 0.211 nan 8.310 nan 0.000 0.471 114 V N 3.906 123.790 119.914 -0.051 0.000 2.481 114 V HA -0.217 3.913 4.120 0.017 0.000 0.263 114 V C 2.366 178.434 176.094 -0.043 0.000 1.108 114 V CA 2.832 65.110 62.300 -0.037 0.000 1.113 114 V CB -0.457 31.349 31.823 -0.028 0.000 0.684 114 V HN 0.957 nan 8.190 nan 0.000 0.467 115 E N -0.617 119.542 120.200 -0.068 0.000 2.442 115 E HA -0.117 4.243 4.350 0.017 0.000 0.195 115 E C 2.009 178.574 176.600 -0.057 0.000 1.030 115 E CA 0.248 56.611 56.400 -0.062 0.000 0.869 115 E CB -0.261 29.392 29.700 -0.078 0.000 0.857 115 E HN 0.640 nan 8.360 nan 0.000 0.505 116 R N 1.014 121.471 120.500 -0.070 0.000 2.093 116 R HA -0.008 4.342 4.340 0.017 0.000 0.224 116 R C 2.297 178.589 176.300 -0.013 0.000 1.101 116 R CA 1.125 57.194 56.100 -0.051 0.000 0.979 116 R CB -0.225 30.037 30.300 -0.063 0.000 0.877 116 R HN 0.252 nan 8.270 nan 0.000 0.441 117 Q N 0.700 120.492 119.800 -0.013 0.000 2.170 117 Q HA -0.038 4.312 4.340 0.017 0.000 0.203 117 Q C 1.529 177.537 176.000 0.015 0.000 0.976 117 Q CA 1.154 56.959 55.803 0.004 0.000 0.858 117 Q CB -0.105 28.633 28.738 -0.000 0.000 0.907 117 Q HN 0.325 nan 8.270 nan 0.000 0.433 118 M N 0.090 119.694 119.600 0.007 0.000 2.654 118 M HA 0.137 4.627 4.480 0.017 0.000 0.217 118 M C 0.883 177.204 176.300 0.035 0.000 1.183 118 M CA 0.633 55.941 55.300 0.014 0.000 0.991 118 M CB 0.187 32.785 32.600 -0.002 0.000 1.749 118 M HN 0.245 nan 8.290 nan 0.000 0.475 119 I N -1.421 119.188 120.570 0.065 0.000 4.530 119 I HA 0.010 4.190 4.170 0.017 0.000 0.318 119 I C 1.957 178.214 176.117 0.233 0.000 1.257 119 I CA 0.293 61.674 61.300 0.135 0.000 1.301 119 I CB 0.158 38.239 38.000 0.135 0.000 1.297 119 I HN 0.270 nan 8.210 nan 0.000 0.451 120 M N 1.876 121.568 119.600 0.153 0.000 2.213 120 M HA -0.168 4.322 4.480 0.017 0.000 0.263 120 M C 2.361 178.765 176.300 0.174 0.000 1.062 120 M CA 1.551 56.947 55.300 0.161 0.000 1.105 120 M CB -0.363 32.284 32.600 0.077 0.000 1.385 120 M HN 0.165 nan 8.290 nan 0.000 0.417 121 K N 1.501 121.970 120.400 0.115 0.000 1.978 121 K HA -0.100 4.230 4.320 0.017 0.000 0.214 121 K C 1.889 178.539 176.600 0.083 0.000 1.049 121 K CA 2.118 58.455 56.287 0.083 0.000 0.939 121 K CB -1.604 30.924 32.500 0.048 0.000 0.721 121 K HN 0.255 nan 8.250 nan 0.000 0.441 122 A N 0.919 123.771 122.820 0.053 0.000 1.958 122 A HA -0.146 4.184 4.320 0.017 0.000 0.221 122 A C 2.155 179.698 177.584 -0.068 0.000 1.178 122 A CA 1.780 53.793 52.037 -0.039 0.000 0.642 122 A CB -1.028 17.901 19.000 -0.119 0.000 0.816 122 A HN 0.361 nan 8.150 nan 0.000 0.453 123 F N -0.924 119.034 119.950 0.012 0.000 2.546 123 F HA 0.229 4.764 4.527 0.014 0.000 0.298 123 F C 1.960 177.777 175.800 0.030 0.000 1.120 123 F CA 1.199 59.211 58.000 0.019 0.000 1.456 123 F CB 0.046 39.061 39.000 0.025 0.000 1.088 123 F HN 0.434 nan 8.300 nan 0.000 0.572 124 G N -0.609 108.296 108.800 0.174 0.000 2.168 124 G HA2 -0.074 3.896 3.960 0.017 0.000 0.197 124 G HA3 -0.074 3.896 3.960 0.017 0.000 0.197 124 G C 0.458 175.436 174.900 0.129 0.000 0.997 124 G CA -0.248 44.927 45.100 0.125 0.000 0.658 124 G HN 0.584 nan 8.290 nan 0.000 0.513 125 A N -0.190 122.717 122.820 0.145 0.000 2.262 125 A HA 0.737 5.067 4.320 0.017 0.000 0.273 125 A C 0.569 178.208 177.584 0.092 0.000 1.202 125 A CA 0.823 52.931 52.037 0.119 0.000 0.811 125 A CB 0.456 19.523 19.000 0.111 0.000 1.159 125 A HN 1.223 nan 8.150 nan 0.000 0.505 126 E N -0.251 119.997 120.200 0.080 0.000 2.378 126 E HA 0.486 4.846 4.350 0.017 0.000 0.282 126 E C -1.634 174.996 176.600 0.049 0.000 0.910 126 E CA -0.402 56.037 56.400 0.064 0.000 0.816 126 E CB 0.634 30.377 29.700 0.072 0.000 1.359 126 E HN 0.538 nan 8.360 nan 0.000 0.397 127 L N 3.608 124.855 121.223 0.039 0.000 2.657 127 L HA 0.680 5.030 4.340 0.017 0.000 0.240 127 L C -0.217 176.662 176.870 0.016 0.000 1.151 127 L CA -0.519 54.337 54.840 0.028 0.000 0.831 127 L CB 0.763 42.838 42.059 0.027 0.000 1.539 127 L HN 0.606 nan 8.230 nan 0.000 0.511 128 I N 0.144 120.721 120.570 0.011 0.000 2.661 128 I HA 0.279 4.459 4.170 0.017 0.000 0.290 128 I C -1.513 174.608 176.117 0.006 0.000 1.734 128 I CA -0.097 61.205 61.300 0.004 0.000 1.018 128 I CB 1.761 39.757 38.000 -0.006 0.000 1.532 128 I HN 0.345 nan 8.210 nan 0.000 0.488 129 L N 5.031 126.257 121.223 0.005 0.000 2.371 129 L HA 0.946 5.296 4.340 0.017 0.000 0.262 129 L C -0.715 176.158 176.870 0.005 0.000 1.006 129 L CA -0.010 54.835 54.840 0.008 0.000 0.818 129 L CB 2.459 44.523 42.059 0.009 0.000 1.354 129 L HN 0.793 nan 8.230 nan 0.000 0.415 130 T N -1.387 113.171 114.554 0.008 0.000 2.910 130 T HA 0.475 4.835 4.350 0.017 0.000 0.287 130 T C -0.517 174.186 174.700 0.005 0.000 1.050 130 T CA -0.959 61.144 62.100 0.005 0.000 1.011 130 T CB 1.280 70.150 68.868 0.004 0.000 1.195 130 T HN 0.734 nan 8.240 nan 0.000 0.540 131 E N 0.229 120.430 120.200 0.002 0.000 2.436 131 E HA 0.372 4.732 4.350 0.017 0.000 0.262 131 E C 0.653 177.255 176.600 0.003 0.000 1.063 131 E CA -0.682 55.718 56.400 0.001 0.000 0.944 131 E CB 0.003 29.702 29.700 -0.001 0.000 0.950 131 E HN 0.840 nan 8.360 nan 0.000 0.444 132 G N -0.446 108.355 108.800 0.002 0.000 2.599 132 G HA2 0.326 4.296 3.960 0.017 0.000 0.264 132 G HA3 0.326 4.296 3.960 0.017 0.000 0.264 132 G C 0.775 175.673 174.900 -0.003 0.000 1.200 132 G CA 0.086 45.186 45.100 -0.001 0.000 0.896 132 G HN 0.771 nan 8.290 nan 0.000 0.536 133 K N -2.385 118.009 120.400 -0.009 0.000 3.529 133 K HA -0.243 4.087 4.320 0.017 0.000 0.313 133 K C 1.833 178.432 176.600 -0.001 0.000 1.316 133 K CA 2.814 59.096 56.287 -0.008 0.000 0.988 133 K CB -2.524 29.972 32.500 -0.007 0.000 1.252 133 K HN 1.759 nan 8.250 nan 0.000 0.438 134 K N -0.801 119.600 120.400 0.002 0.000 2.228 134 K HA 0.456 4.786 4.320 0.017 0.000 0.202 134 K C 3.233 179.841 176.600 0.013 0.000 1.051 134 K CA 1.825 58.114 56.287 0.003 0.000 0.960 134 K CB -1.095 31.408 32.500 0.004 0.000 0.743 134 K HN 2.244 nan 8.250 nan 0.000 0.458 135 G N 0.443 109.257 108.800 0.022 0.000 3.403 135 G HA2 -0.472 3.498 3.960 0.017 0.000 0.226 135 G HA3 -0.472 3.498 3.960 0.017 0.000 0.226 135 G C 1.360 176.306 174.900 0.077 0.000 1.312 135 G CA 2.701 47.829 45.100 0.047 0.000 1.060 135 G HN 1.060 nan 8.290 nan 0.000 0.574 136 M N -3.336 116.294 119.600 0.050 0.000 1.744 136 M HA 0.272 4.762 4.480 0.017 0.000 0.255 136 M C -1.941 174.345 176.300 -0.022 0.000 1.044 136 M CA 1.084 56.404 55.300 0.034 0.000 1.003 136 M CB -1.280 31.333 32.600 0.021 0.000 1.880 136 M HN 0.131 nan 8.290 nan 0.000 0.673 137 P HA 0.009 nan 4.420 nan 0.000 0.224 137 P C 1.545 178.829 177.300 -0.028 0.000 1.142 137 P CA 2.444 65.513 63.100 -0.051 0.000 0.778 137 P CB -0.345 31.328 31.700 -0.045 0.000 0.764 138 G N -1.085 107.710 108.800 -0.009 0.000 2.559 138 G HA2 0.104 4.074 3.960 0.017 0.000 0.209 138 G HA3 0.104 4.074 3.960 0.017 0.000 0.209 138 G C 1.352 176.257 174.900 0.009 0.000 1.151 138 G CA 0.682 45.781 45.100 -0.001 0.000 0.824 138 G HN 0.268 nan 8.290 nan 0.000 0.543 139 A N 1.106 123.942 122.820 0.027 0.000 1.838 139 A HA 0.262 4.592 4.320 0.017 0.000 0.215 139 A C 2.212 179.814 177.584 0.031 0.000 1.273 139 A CA 0.921 52.988 52.037 0.050 0.000 0.602 139 A CB -0.641 18.422 19.000 0.106 0.000 0.934 139 A HN 0.236 nan 8.150 nan 0.000 0.461 140 I N -0.327 120.259 120.570 0.027 0.000 2.110 140 I HA -0.346 3.834 4.170 0.017 0.000 0.226 140 I C 3.030 179.124 176.117 -0.038 0.000 1.001 140 I CA 2.359 63.653 61.300 -0.009 0.000 1.309 140 I CB -1.252 36.697 38.000 -0.085 0.000 1.022 140 I HN 0.587 nan 8.210 nan 0.000 0.384 141 E N 0.864 121.027 120.200 -0.062 0.000 2.136 141 E HA -0.346 4.014 4.350 0.017 0.000 0.208 141 E C 1.827 178.398 176.600 -0.049 0.000 1.035 141 E CA 2.079 58.443 56.400 -0.060 0.000 0.838 141 E CB -1.072 28.591 29.700 -0.061 0.000 0.748 141 E HN 0.572 nan 8.360 nan 0.000 0.459 142 E N 0.059 120.235 120.200 -0.040 0.000 2.110 142 E HA -0.210 4.150 4.350 0.017 0.000 0.225 142 E C 2.196 178.761 176.600 -0.058 0.000 1.063 142 E CA 1.593 57.969 56.400 -0.041 0.000 0.906 142 E CB -1.308 28.374 29.700 -0.030 0.000 0.795 142 E HN 0.431 nan 8.360 nan 0.000 0.479 143 V N 1.759 121.636 119.914 -0.062 0.000 2.324 143 V HA -0.333 3.797 4.120 0.017 0.000 0.250 143 V C 1.890 177.927 176.094 -0.095 0.000 1.060 143 V CA 2.259 64.504 62.300 -0.093 0.000 1.042 143 V CB -0.486 31.288 31.823 -0.081 0.000 0.650 143 V HN 0.245 nan 8.190 nan 0.000 0.450 144 N N 0.985 119.643 118.700 -0.070 0.000 2.027 144 N HA -0.243 4.507 4.740 0.017 0.000 0.200 144 N C 1.743 177.218 175.510 -0.059 0.000 1.042 144 N CA 2.504 55.518 53.050 -0.061 0.000 0.871 144 N CB -0.571 37.883 38.487 -0.055 0.000 1.063 144 N HN 0.687 nan 8.380 nan 0.000 0.438 145 K N 0.645 121.012 120.400 -0.055 0.000 2.032 145 K HA -0.150 4.180 4.320 0.017 0.000 0.209 145 K C 2.164 178.728 176.600 -0.060 0.000 1.048 145 K CA 1.228 57.487 56.287 -0.047 0.000 0.927 145 K CB -0.515 31.961 32.500 -0.040 0.000 0.712 145 K HN 0.250 nan 8.250 nan 0.000 0.441 146 M N 1.454 120.999 119.600 -0.092 0.000 2.082 146 M HA -0.179 4.311 4.480 0.017 0.000 0.258 146 M C 2.215 178.413 176.300 -0.169 0.000 1.069 146 M CA 1.751 56.968 55.300 -0.138 0.000 1.102 146 M CB -0.216 32.263 32.600 -0.201 0.000 1.336 146 M HN 0.146 nan 8.290 nan 0.000 0.404 147 I N 0.331 120.801 120.570 -0.167 0.000 2.113 147 I HA -0.278 3.902 4.170 0.017 0.000 0.238 147 I C 2.703 178.832 176.117 0.021 0.000 1.070 147 I CA 1.611 62.862 61.300 -0.081 0.000 1.332 147 I CB -1.625 36.356 38.000 -0.031 0.000 1.044 147 I HN 0.293 nan 8.210 nan 0.000 0.402 148 K N 2.061 122.460 120.400 -0.002 0.000 2.026 148 K HA -0.364 3.966 4.320 0.017 0.000 0.225 148 K C 1.821 178.441 176.600 0.033 0.000 0.925 148 K CA 2.946 59.240 56.287 0.011 0.000 1.000 148 K CB -2.161 30.335 32.500 -0.006 0.000 0.806 148 K HN 0.813 nan 8.250 nan 0.000 0.500 149 E N -0.239 119.979 120.200 0.031 0.000 2.274 149 E HA -0.052 4.308 4.350 0.017 0.000 0.194 149 E C 0.389 177.033 176.600 0.074 0.000 0.996 149 E CA 0.574 56.999 56.400 0.042 0.000 0.840 149 E CB 0.047 29.765 29.700 0.030 0.000 0.772 149 E HN 0.496 nan 8.360 nan 0.000 0.491 150 N N 2.950 121.721 118.700 0.118 0.000 2.868 150 N HA 0.175 4.925 4.740 0.017 0.000 0.252 150 N C -2.274 173.372 175.510 0.227 0.000 1.130 150 N CA -1.543 51.638 53.050 0.217 0.000 1.026 150 N CB 1.012 39.758 38.487 0.431 0.000 1.335 150 N HN 0.098 nan 8.380 nan 0.000 0.516 151 P HA -0.110 nan 4.420 nan 0.000 0.288 151 P C 0.919 178.272 177.300 0.089 0.000 1.440 151 P CA 0.195 63.349 63.100 0.090 0.000 1.014 151 P CB 0.312 32.043 31.700 0.052 0.000 1.353 152 G N -0.334 108.496 108.800 0.051 0.000 3.106 152 G HA2 -0.206 3.764 3.960 0.017 0.000 0.230 152 G HA3 -0.206 3.764 3.960 0.017 0.000 0.230 152 G C 0.927 175.822 174.900 -0.008 0.000 0.949 152 G CA 0.321 45.443 45.100 0.038 0.000 1.827 152 G HN 0.438 nan 8.290 nan 0.000 0.573 153 K N -0.875 119.485 120.400 -0.066 0.000 2.370 153 K HA 0.157 4.487 4.320 0.017 0.000 0.194 153 K C -0.463 175.851 176.600 -0.476 0.000 1.070 153 K CA -0.112 55.998 56.287 -0.295 0.000 0.998 153 K CB 0.371 32.600 32.500 -0.451 0.000 0.911 153 K HN 0.313 nan 8.250 nan 0.000 0.533 154 Y N -0.284 120.064 120.300 0.080 0.000 2.446 154 Y HA 0.352 4.907 4.550 0.009 0.000 0.338 154 Y C -0.772 175.202 175.900 0.124 0.000 1.055 154 Y CA -1.349 56.807 58.100 0.094 0.000 1.101 154 Y CB 1.257 39.746 38.460 0.049 0.000 1.221 154 Y HN -0.096 nan 8.280 nan 0.000 0.460 155 F N 3.391 123.433 119.950 0.154 0.000 2.402 155 F HA 0.601 5.137 4.527 0.015 0.000 0.355 155 F C -1.190 174.653 175.800 0.072 0.000 1.123 155 F CA -1.316 56.721 58.000 0.061 0.000 1.021 155 F CB 0.723 39.711 39.000 -0.019 0.000 1.160 155 F HN 0.266 nan 8.300 nan 0.000 0.451 156 V N 8.293 127.794 119.914 -0.687 0.000 2.432 156 V HA 0.537 4.667 4.120 0.017 0.000 0.275 156 V C 0.891 176.471 176.094 -0.857 0.000 1.043 156 V CA 0.410 62.381 62.300 -0.549 0.000 0.925 156 V CB 0.736 32.395 31.823 -0.275 0.000 0.985 156 V HN 1.072 nan 8.190 nan 0.000 0.466 157 A N 5.842 128.366 122.820 -0.493 0.000 1.908 157 A HA -0.135 4.195 4.320 0.017 0.000 0.218 157 A C 1.388 178.857 177.584 -0.192 0.000 1.181 157 A CA 1.633 53.496 52.037 -0.290 0.000 0.627 157 A CB -0.872 18.083 19.000 -0.075 0.000 0.818 157 A HN 1.777 nan 8.150 nan 0.000 0.445 158 N N -0.636 117.987 118.700 -0.128 0.000 2.705 158 N HA -0.275 4.475 4.740 0.017 0.000 0.255 158 N C 0.827 176.348 175.510 0.019 0.000 1.008 158 N CA 1.166 54.199 53.050 -0.028 0.000 0.742 158 N CB -1.578 36.873 38.487 -0.060 0.000 0.906 158 N HN 0.808 nan 8.380 nan 0.000 0.541 159 Q N -1.242 118.549 119.800 -0.015 0.000 2.173 159 Q HA -0.236 4.114 4.340 0.017 0.000 0.208 159 Q C 1.105 177.039 176.000 -0.111 0.000 0.989 159 Q CA 1.914 57.655 55.803 -0.104 0.000 0.872 159 Q CB -0.504 28.094 28.738 -0.233 0.000 0.909 159 Q HN 0.594 nan 8.270 nan 0.000 0.420 160 F N 0.381 120.389 119.950 0.097 0.000 2.661 160 F HA 0.192 4.728 4.527 0.015 0.000 0.298 160 F C 1.862 177.737 175.800 0.125 0.000 1.137 160 F CA 0.957 59.045 58.000 0.147 0.000 1.454 160 F CB 0.405 39.572 39.000 0.278 0.000 1.103 160 F HN 0.305 nan 8.300 nan 0.000 0.577 161 G N -1.702 107.231 108.800 0.222 0.000 3.581 161 G HA2 -0.010 3.960 3.960 0.017 0.000 0.248 161 G HA3 -0.010 3.960 3.960 0.017 0.000 0.248 161 G C -0.193 174.755 174.900 0.081 0.000 1.037 161 G CA -0.252 44.936 45.100 0.147 0.000 0.902 161 G HN 0.019 nan 8.290 nan 0.000 0.512 162 N N 1.918 120.652 118.700 0.057 0.000 2.408 162 N HA 0.225 4.975 4.740 0.017 0.000 0.257 162 N C -1.233 174.292 175.510 0.024 0.000 1.064 162 N CA -1.993 51.076 53.050 0.031 0.000 0.952 162 N CB 2.451 40.948 38.487 0.016 0.000 1.093 162 N HN -0.058 nan 8.380 nan 0.000 0.490 163 P HA -0.047 nan 4.420 nan 0.000 0.230 163 P C 0.041 177.323 177.300 -0.030 0.000 1.158 163 P CA 0.769 63.868 63.100 -0.002 0.000 0.769 163 P CB 0.552 32.252 31.700 0.000 0.000 0.807 164 D N -0.653 119.732 120.400 -0.025 0.000 2.347 164 D HA -0.087 4.563 4.640 0.017 0.000 0.215 164 D C 1.776 178.041 176.300 -0.058 0.000 0.976 164 D CA 0.415 54.384 54.000 -0.051 0.000 0.884 164 D CB -0.343 40.431 40.800 -0.042 0.000 0.915 164 D HN 0.170 nan 8.370 nan 0.000 0.526 165 N N 0.963 119.646 118.700 -0.029 0.000 2.083 165 N HA -0.117 4.633 4.740 0.017 0.000 0.190 165 N C 1.550 177.069 175.510 0.014 0.000 1.047 165 N CA 1.556 54.601 53.050 -0.009 0.000 0.845 165 N CB -0.369 38.125 38.487 0.012 0.000 1.025 165 N HN -0.075 nan 8.380 nan 0.000 0.428 166 T N 1.197 115.766 114.554 0.026 0.000 2.699 166 T HA -0.127 4.233 4.350 0.017 0.000 0.268 166 T C 1.919 176.541 174.700 -0.130 0.000 1.036 166 T CA 1.876 63.992 62.100 0.027 0.000 1.147 166 T CB -0.719 68.135 68.868 -0.023 0.000 0.862 166 T HN 0.468 nan 8.240 nan 0.000 0.446 167 A N 1.510 124.179 122.820 -0.251 0.000 1.940 167 A HA 0.114 4.444 4.320 0.017 0.000 0.219 167 A C 2.675 180.028 177.584 -0.386 0.000 1.176 167 A CA 1.859 53.585 52.037 -0.518 0.000 0.631 167 A CB -1.127 17.702 19.000 -0.285 0.000 0.814 167 A HN 0.544 nan 8.150 nan 0.000 0.446 168 A N -1.245 121.459 122.820 -0.194 0.000 2.024 168 A HA -0.198 4.132 4.320 0.017 0.000 0.220 168 A C 1.761 179.281 177.584 -0.107 0.000 1.164 168 A CA 1.467 53.445 52.037 -0.097 0.000 0.643 168 A CB -0.841 18.026 19.000 -0.222 0.000 0.806 168 A HN 0.671 nan 8.150 nan 0.000 0.451 169 H N -1.317 117.767 119.070 0.023 0.000 2.543 169 H HA 0.054 4.619 4.556 0.016 0.000 0.269 169 H C 1.102 176.505 175.328 0.124 0.000 1.005 169 H CA 0.595 56.689 56.048 0.077 0.000 1.146 169 H CB -0.272 29.515 29.762 0.041 0.000 1.353 169 H HN 0.798 nan 8.280 nan 0.000 0.595 170 H N -1.139 117.957 119.070 0.042 0.000 2.502 170 H HA -0.077 4.489 4.556 0.017 0.000 0.283 170 H C 1.268 176.519 175.328 -0.129 0.000 1.015 170 H CA 0.427 56.417 56.048 -0.097 0.000 1.298 170 H CB 0.410 30.038 29.762 -0.224 0.000 1.411 170 H HN 0.288 nan 8.280 nan 0.000 0.556 171 Y N 0.336 120.738 120.300 0.169 0.000 2.243 171 Y HA -0.152 4.408 4.550 0.017 0.000 0.293 171 Y C 2.720 178.696 175.900 0.125 0.000 1.124 171 Y CA 1.148 59.323 58.100 0.125 0.000 1.159 171 Y CB -0.346 38.170 38.460 0.093 0.000 1.008 171 Y HN 0.085 nan 8.280 nan 0.000 0.527 172 T N -0.089 114.645 114.554 0.299 0.000 2.746 172 T HA -0.227 4.133 4.350 0.017 0.000 0.267 172 T C 2.216 177.029 174.700 0.187 0.000 1.039 172 T CA 1.337 63.584 62.100 0.244 0.000 1.142 172 T CB -0.614 68.452 68.868 0.330 0.000 0.866 172 T HN 0.421 nan 8.240 nan 0.000 0.444 173 A N 2.458 125.383 122.820 0.176 0.000 1.855 173 A HA -0.139 4.191 4.320 0.017 0.000 0.215 173 A C 2.299 179.972 177.584 0.148 0.000 1.191 173 A CA 1.407 53.523 52.037 0.133 0.000 0.613 173 A CB -0.676 18.374 19.000 0.084 0.000 0.829 173 A HN 0.363 nan 8.150 nan 0.000 0.442 174 N N 0.059 118.833 118.700 0.124 0.000 2.104 174 N HA -0.169 4.581 4.740 0.017 0.000 0.190 174 N C 1.651 177.281 175.510 0.200 0.000 1.024 174 N CA 1.667 54.809 53.050 0.153 0.000 0.853 174 N CB -0.435 38.112 38.487 0.101 0.000 1.008 174 N HN 0.676 nan 8.380 nan 0.000 0.424 175 E N 0.532 120.835 120.200 0.172 0.000 2.058 175 E HA -0.109 4.251 4.350 0.017 0.000 0.194 175 E C 2.083 178.751 176.600 0.113 0.000 0.997 175 E CA 0.761 57.241 56.400 0.133 0.000 0.801 175 E CB -0.084 29.686 29.700 0.117 0.000 0.746 175 E HN 0.354 nan 8.360 nan 0.000 0.450 176 I N 0.439 121.089 120.570 0.133 0.000 2.179 176 I HA -0.268 3.912 4.170 0.017 0.000 0.242 176 I C 2.414 178.617 176.117 0.143 0.000 1.088 176 I CA 1.020 62.389 61.300 0.115 0.000 1.357 176 I CB -0.404 37.672 38.000 0.126 0.000 1.051 176 I HN 0.406 nan 8.210 nan 0.000 0.409 177 W N 2.305 123.614 121.300 0.015 0.000 2.338 177 W HA -0.215 4.455 4.660 0.016 0.000 0.304 177 W C 2.329 178.853 176.519 0.009 0.000 1.212 177 W CA 1.553 58.904 57.345 0.009 0.000 1.264 177 W CB -0.019 29.445 29.460 0.007 0.000 1.142 177 W HN 0.174 nan 8.180 nan 0.000 0.512 178 E N 0.678 120.925 120.200 0.079 0.000 2.006 178 E HA -0.203 4.157 4.350 0.017 0.000 0.192 178 E C 1.540 178.084 176.600 -0.093 0.000 0.993 178 E CA 1.582 57.967 56.400 -0.025 0.000 0.808 178 E CB -0.998 28.741 29.700 0.065 0.000 0.764 178 E HN 0.231 nan 8.360 nan 0.000 0.449 179 D N 0.224 120.598 120.400 -0.042 0.000 2.228 179 D HA -0.127 4.523 4.640 0.017 0.000 0.203 179 D C 1.796 178.039 176.300 -0.095 0.000 0.988 179 D CA 1.858 55.824 54.000 -0.057 0.000 0.864 179 D CB -0.336 40.442 40.800 -0.036 0.000 0.928 179 D HN 0.326 nan 8.370 nan 0.000 0.469 180 T N -2.829 111.643 114.554 -0.138 0.000 3.105 180 T HA 0.033 4.393 4.350 0.017 0.000 0.253 180 T C 0.115 174.652 174.700 -0.272 0.000 1.047 180 T CA -0.295 61.705 62.100 -0.167 0.000 0.944 180 T CB 0.211 68.995 68.868 -0.140 0.000 1.016 180 T HN -0.110 nan 8.240 nan 0.000 0.544 181 D N 1.766 121.966 120.400 -0.333 0.000 2.686 181 D HA -0.183 4.467 4.640 0.017 0.000 0.235 181 D C 1.227 177.137 176.300 -0.649 0.000 1.160 181 D CA 1.277 55.033 54.000 -0.406 0.000 0.645 181 D CB -1.710 38.952 40.800 -0.231 0.000 1.039 181 D HN 0.965 nan 8.370 nan 0.000 0.423 182 G N -0.069 108.009 108.800 -1.203 0.000 2.153 182 G HA2 -0.368 3.602 3.960 0.017 0.000 0.252 182 G HA3 -0.368 3.602 3.960 0.017 0.000 0.252 182 G C 0.755 175.235 174.900 -0.701 0.000 0.994 182 G CA 0.650 44.675 45.100 -1.792 0.000 0.698 182 G HN 0.543 nan 8.290 nan 0.000 0.521 183 E N -0.764 119.201 120.200 -0.392 0.000 2.447 183 E HA 0.164 4.524 4.350 0.017 0.000 0.195 183 E C 1.385 177.948 176.600 -0.061 0.000 1.028 183 E CA 0.176 56.479 56.400 -0.161 0.000 0.876 183 E CB 0.803 30.427 29.700 -0.126 0.000 0.885 183 E HN 0.518 nan 8.360 nan 0.000 0.500 184 V N 2.859 122.748 119.914 -0.042 0.000 2.625 184 V HA -0.130 4.000 4.120 0.017 0.000 0.305 184 V C 0.406 176.551 176.094 0.085 0.000 1.055 184 V CA 0.997 63.325 62.300 0.046 0.000 1.209 184 V CB 0.527 32.419 31.823 0.114 0.000 0.877 184 V HN 0.108 nan 8.190 nan 0.000 0.489 185 D N 5.377 125.811 120.400 0.057 0.000 2.514 185 D HA 0.299 4.949 4.640 0.017 0.000 0.249 185 D C 0.219 176.551 176.300 0.054 0.000 1.036 185 D CA 0.730 54.764 54.000 0.057 0.000 0.911 185 D CB 0.753 41.573 40.800 0.034 0.000 1.145 185 D HN 0.541 nan 8.370 nan 0.000 0.495 186 I N 0.879 121.476 120.570 0.045 0.000 2.686 186 I HA 0.310 4.490 4.170 0.017 0.000 0.295 186 I C -0.994 175.147 176.117 0.040 0.000 1.114 186 I CA -0.926 60.397 61.300 0.039 0.000 1.038 186 I CB 3.332 41.347 38.000 0.026 0.000 1.238 186 I HN -0.398 nan 8.210 nan 0.000 0.420 187 V N 5.690 125.629 119.914 0.042 0.000 2.588 187 V HA 0.474 4.604 4.120 0.017 0.000 0.304 187 V C -0.465 175.648 176.094 0.031 0.000 1.042 187 V CA -0.674 61.649 62.300 0.040 0.000 0.877 187 V CB 2.334 34.187 31.823 0.051 0.000 0.996 187 V HN 0.405 nan 8.190 nan 0.000 0.425 188 V N 3.378 123.306 119.914 0.024 0.000 2.495 188 V HA 0.746 4.876 4.120 0.017 0.000 0.298 188 V C -0.085 176.019 176.094 0.016 0.000 1.031 188 V CA -0.286 62.026 62.300 0.020 0.000 0.871 188 V CB 1.835 33.666 31.823 0.014 0.000 0.988 188 V HN 0.870 nan 8.190 nan 0.000 0.432 189 S N 3.539 119.248 115.700 0.015 0.000 2.677 189 S HA 0.746 5.226 4.470 0.017 0.000 0.283 189 S C -0.334 174.270 174.600 0.007 0.000 1.159 189 S CA -0.125 58.080 58.200 0.007 0.000 1.001 189 S CB 1.393 64.589 63.200 -0.006 0.000 1.032 189 S HN 1.262 nan 8.310 nan 0.000 0.487 190 A N 4.002 126.824 122.820 0.004 0.000 2.440 190 A HA 0.610 4.940 4.320 0.017 0.000 0.251 190 A C -0.140 177.440 177.584 -0.006 0.000 1.089 190 A CA -0.299 51.736 52.037 -0.004 0.000 0.779 190 A CB 0.261 19.263 19.000 0.002 0.000 1.022 190 A HN 0.871 nan 8.150 nan 0.000 0.492 191 V N 3.114 123.016 119.914 -0.019 0.000 2.427 191 V HA 0.563 4.693 4.120 0.017 0.000 0.286 191 V C 1.122 177.203 176.094 -0.022 0.000 1.034 191 V CA 0.610 62.898 62.300 -0.019 0.000 0.893 191 V CB 1.124 32.930 31.823 -0.028 0.000 0.982 191 V HN 1.142 nan 8.190 nan 0.000 0.452 192 G N 2.652 111.455 108.800 0.004 0.000 2.621 192 G HA2 0.045 4.015 3.960 0.017 0.000 0.209 192 G HA3 0.045 4.015 3.960 0.017 0.000 0.209 192 G C 1.226 176.188 174.900 0.104 0.000 1.379 192 G CA 0.921 46.049 45.100 0.046 0.000 0.766 192 G HN 0.674 nan 8.290 nan 0.000 0.599 193 T N -1.571 112.973 114.554 -0.016 0.000 3.044 193 T HA 0.183 4.543 4.350 0.017 0.000 0.250 193 T C 1.598 176.347 174.700 0.082 0.000 1.081 193 T CA 1.505 63.579 62.100 -0.043 0.000 1.040 193 T CB 0.003 68.662 68.868 -0.349 0.000 0.962 193 T HN 1.569 nan 8.240 nan 0.000 0.506 194 S N -0.629 115.104 115.700 0.055 0.000 3.228 194 S HA -0.199 4.281 4.470 0.017 0.000 0.282 194 S C 1.685 176.319 174.600 0.056 0.000 1.286 194 S CA 1.180 59.441 58.200 0.102 0.000 1.066 194 S CB -2.405 60.971 63.200 0.293 0.000 1.277 194 S HN 1.059 nan 8.310 nan 0.000 0.661 195 G N 1.076 109.889 108.800 0.022 0.000 2.442 195 G HA2 -0.049 3.921 3.960 0.017 0.000 0.219 195 G HA3 -0.049 3.921 3.960 0.017 0.000 0.219 195 G C 1.264 176.111 174.900 -0.089 0.000 1.141 195 G CA 1.658 46.791 45.100 0.055 0.000 0.763 195 G HN 0.719 nan 8.290 nan 0.000 0.554 196 T N 0.312 114.618 114.554 -0.412 0.000 2.668 196 T HA -0.117 4.243 4.350 0.017 0.000 0.262 196 T C 2.363 176.895 174.700 -0.279 0.000 1.045 196 T CA 1.198 62.827 62.100 -0.785 0.000 1.152 196 T CB -0.549 67.984 68.868 -0.558 0.000 0.864 196 T HN 0.045 nan 8.240 nan 0.000 0.419 197 V N 1.930 121.769 119.914 -0.124 0.000 2.287 197 V HA -0.144 3.986 4.120 0.017 0.000 0.248 197 V C 2.219 178.295 176.094 -0.029 0.000 1.053 197 V CA 1.546 63.827 62.300 -0.032 0.000 1.027 197 V CB -0.559 31.289 31.823 0.042 0.000 0.646 197 V HN 0.383 nan 8.190 nan 0.000 0.447 198 I N 0.840 121.383 120.570 -0.046 0.000 2.286 198 I HA -0.037 4.143 4.170 0.017 0.000 0.245 198 I C 2.754 178.775 176.117 -0.160 0.000 1.104 198 I CA 1.653 62.872 61.300 -0.136 0.000 1.397 198 I CB -2.254 35.656 38.000 -0.150 0.000 1.072 198 I HN 0.389 nan 8.210 nan 0.000 0.417 199 G N 0.957 109.730 108.800 -0.045 0.000 2.440 199 G HA2 -0.170 3.800 3.960 0.017 0.000 0.218 199 G HA3 -0.170 3.800 3.960 0.017 0.000 0.218 199 G C 1.865 176.842 174.900 0.129 0.000 1.154 199 G CA 1.072 46.217 45.100 0.075 0.000 0.767 199 G HN 0.271 nan 8.290 nan 0.000 0.552 200 V N 1.402 121.353 119.914 0.062 0.000 2.323 200 V HA -0.063 4.067 4.120 0.017 0.000 0.244 200 V C 3.315 179.421 176.094 0.020 0.000 1.041 200 V CA 1.901 64.238 62.300 0.063 0.000 1.025 200 V CB -0.840 31.008 31.823 0.041 0.000 0.656 200 V HN 0.491 nan 8.190 nan 0.000 0.451 201 A N 1.135 123.954 122.820 -0.001 0.000 1.859 201 A HA -0.314 4.016 4.320 0.017 0.000 0.217 201 A C 2.217 179.821 177.584 0.033 0.000 1.198 201 A CA 2.321 54.387 52.037 0.049 0.000 0.629 201 A CB -0.731 18.336 19.000 0.112 0.000 0.830 201 A HN 0.785 nan 8.150 nan 0.000 0.446 202 E N -0.638 119.422 120.200 -0.233 0.000 2.160 202 E HA -0.272 4.088 4.350 0.017 0.000 0.195 202 E C 1.836 178.338 176.600 -0.164 0.000 0.991 202 E CA 1.593 57.834 56.400 -0.263 0.000 0.810 202 E CB -0.212 29.097 29.700 -0.651 0.000 0.742 202 E HN 0.464 nan 8.360 nan 0.000 0.466 203 K N 1.312 121.591 120.400 -0.201 0.000 2.167 203 K HA 0.048 4.378 4.320 0.017 0.000 0.203 203 K C 1.971 178.449 176.600 -0.203 0.000 1.052 203 K CA 0.870 56.990 56.287 -0.278 0.000 0.956 203 K CB -0.136 32.213 32.500 -0.251 0.000 0.735 203 K HN 0.258 nan 8.250 nan 0.000 0.451 204 L N 0.293 121.447 121.223 -0.115 0.000 2.131 204 L HA -0.045 4.305 4.340 0.017 0.000 0.206 204 L C 1.990 178.773 176.870 -0.146 0.000 1.087 204 L CA 0.732 55.494 54.840 -0.130 0.000 0.767 204 L CB -0.283 41.775 42.059 -0.003 0.000 0.917 204 L HN 0.068 nan 8.230 nan 0.000 0.441 205 K N 0.292 120.664 120.400 -0.047 0.000 2.147 205 K HA -0.224 4.106 4.320 0.017 0.000 0.205 205 K C 1.781 178.327 176.600 -0.090 0.000 1.049 205 K CA 1.089 57.363 56.287 -0.023 0.000 0.936 205 K CB -0.176 32.379 32.500 0.092 0.000 0.722 205 K HN 0.385 nan 8.250 nan 0.000 0.446 206 E N 1.183 121.306 120.200 -0.128 0.000 2.204 206 E HA -0.140 4.220 4.350 0.017 0.000 0.194 206 E C 1.263 177.713 176.600 -0.250 0.000 0.989 206 E CA 1.016 57.317 56.400 -0.165 0.000 0.824 206 E CB 0.264 29.849 29.700 -0.190 0.000 0.756 206 E HN 0.238 nan 8.360 nan 0.000 0.477 207 K N -0.313 119.853 120.400 -0.390 0.000 2.308 207 K HA 0.080 4.410 4.320 0.017 0.000 0.197 207 K C 0.306 176.595 176.600 -0.519 0.000 1.049 207 K CA 0.284 56.191 56.287 -0.634 0.000 0.991 207 K CB 0.584 32.307 32.500 -1.295 0.000 0.836 207 K HN -0.194 nan 8.250 nan 0.000 0.500 208 K N 0.740 120.942 120.400 -0.331 0.000 2.610 208 K HA 0.072 4.402 4.320 0.017 0.000 0.274 208 K C -0.261 176.306 176.600 -0.054 0.000 1.049 208 K CA -0.242 55.971 56.287 -0.124 0.000 0.945 208 K CB 1.218 33.722 32.500 0.006 0.000 1.313 208 K HN -0.316 nan 8.250 nan 0.000 0.463 209 K N 2.769 123.148 120.400 -0.036 0.000 2.365 209 K HA 0.081 4.411 4.320 0.017 0.000 0.199 209 K C 1.238 177.836 176.600 -0.003 0.000 1.045 209 K CA 1.940 58.212 56.287 -0.025 0.000 0.962 209 K CB -0.168 32.311 32.500 -0.035 0.000 0.759 209 K HN 0.711 nan 8.250 nan 0.000 0.469 210 G N 0.430 109.240 108.800 0.017 0.000 2.598 210 G HA2 -0.006 3.964 3.960 0.017 0.000 0.215 210 G HA3 -0.006 3.964 3.960 0.017 0.000 0.215 210 G C 0.440 175.362 174.900 0.037 0.000 1.131 210 G CA -0.070 45.045 45.100 0.026 0.000 0.785 210 G HN 0.284 nan 8.290 nan 0.000 0.539 211 I N 0.808 121.408 120.570 0.050 0.000 2.683 211 I HA 0.047 4.227 4.170 0.017 0.000 0.286 211 I C 0.601 176.745 176.117 0.045 0.000 1.175 211 I CA 0.194 61.532 61.300 0.063 0.000 1.429 211 I CB 0.839 38.888 38.000 0.083 0.000 1.371 211 I HN -0.070 nan 8.210 nan 0.000 0.569 212 K N 7.231 127.656 120.400 0.043 0.000 2.234 212 K HA 0.394 4.724 4.320 0.017 0.000 0.277 212 K C -0.867 175.758 176.600 0.041 0.000 1.038 212 K CA -0.662 55.645 56.287 0.034 0.000 0.888 212 K CB 0.735 33.251 32.500 0.026 0.000 1.091 212 K HN 0.427 nan 8.250 nan 0.000 0.467 213 I N 6.726 127.323 120.570 0.045 0.000 2.321 213 I HA 0.299 4.479 4.170 0.017 0.000 0.291 213 I C 0.073 176.219 176.117 0.048 0.000 0.998 213 I CA -0.635 60.697 61.300 0.053 0.000 1.227 213 I CB 0.980 39.024 38.000 0.073 0.000 1.368 213 I HN 0.546 nan 8.210 nan 0.000 0.466 214 I N 5.387 125.983 120.570 0.043 0.000 2.389 214 I HA 0.510 4.690 4.170 0.017 0.000 0.288 214 I C 0.321 176.464 176.117 0.044 0.000 0.999 214 I CA -0.634 60.690 61.300 0.039 0.000 1.129 214 I CB 1.957 39.972 38.000 0.026 0.000 1.288 214 I HN 0.598 nan 8.210 nan 0.000 0.444 215 A N 6.488 129.343 122.820 0.057 0.000 2.303 215 A HA 0.810 5.140 4.320 0.017 0.000 0.317 215 A C -0.521 177.077 177.584 0.023 0.000 1.149 215 A CA -0.429 51.644 52.037 0.060 0.000 0.822 215 A CB 1.145 20.215 19.000 0.117 0.000 1.131 215 A HN 0.470 nan 8.150 nan 0.000 0.493 216 V N 2.311 122.227 119.914 0.003 0.000 2.604 216 V HA 0.615 4.745 4.120 0.017 0.000 0.305 216 V C -0.217 175.846 176.094 -0.051 0.000 1.043 216 V CA -0.443 61.844 62.300 -0.021 0.000 0.888 216 V CB 1.503 33.317 31.823 -0.016 0.000 0.995 216 V HN 1.117 nan 8.190 nan 0.000 0.429 217 E N 4.409 124.563 120.200 -0.076 0.000 2.433 217 E HA 0.633 4.993 4.350 0.017 0.000 0.278 217 E C -3.193 173.314 176.600 -0.155 0.000 0.976 217 E CA -2.524 53.800 56.400 -0.126 0.000 0.793 217 E CB 2.550 32.169 29.700 -0.135 0.000 1.311 217 E HN 0.348 nan 8.360 nan 0.000 0.460 218 P HA 0.007 nan 4.420 nan 0.000 0.268 218 P C 0.051 177.250 177.300 -0.167 0.000 1.205 218 P CA 0.022 62.962 63.100 -0.266 0.000 0.771 218 P CB 0.762 32.117 31.700 -0.575 0.000 0.858 219 E N 1.844 121.973 120.200 -0.120 0.000 2.150 219 E HA -0.204 4.156 4.350 0.017 0.000 0.193 219 E C 0.573 177.133 176.600 -0.066 0.000 0.985 219 E CA 1.129 57.479 56.400 -0.083 0.000 0.814 219 E CB 0.150 29.807 29.700 -0.071 0.000 0.752 219 E HN 0.412 nan 8.360 nan 0.000 0.466 220 E N -0.132 120.033 120.200 -0.058 0.000 2.516 220 E HA 0.003 4.363 4.350 0.017 0.000 0.199 220 E C 0.295 176.898 176.600 0.006 0.000 1.069 220 E CA 0.200 56.592 56.400 -0.013 0.000 0.876 220 E CB 0.453 30.170 29.700 0.027 0.000 0.843 220 E HN -0.080 nan 8.360 nan 0.000 0.530 221 S N -0.393 115.284 115.700 -0.039 0.000 2.607 221 S HA 0.401 4.881 4.470 0.017 0.000 0.196 221 S C -0.373 174.179 174.600 -0.080 0.000 0.911 221 S CA -0.199 57.985 58.200 -0.027 0.000 1.133 221 S CB -0.195 63.032 63.200 0.044 0.000 1.612 221 S HN 0.172 nan 8.310 nan 0.000 0.437 222 A N 1.530 124.307 122.820 -0.072 0.000 3.065 222 A HA 0.338 4.668 4.320 0.017 0.000 0.262 222 A C 1.384 178.924 177.584 -0.073 0.000 1.901 222 A CA -0.014 51.976 52.037 -0.079 0.000 1.475 222 A CB -0.796 18.168 19.000 -0.059 0.000 0.984 222 A HN 0.597 nan 8.150 nan 0.000 0.618 223 V N 0.790 120.648 119.914 -0.094 0.000 2.626 223 V HA -0.223 3.907 4.120 0.017 0.000 0.252 223 V C 2.292 178.317 176.094 -0.115 0.000 1.067 223 V CA 1.870 64.114 62.300 -0.093 0.000 1.081 223 V CB -0.579 31.177 31.823 -0.110 0.000 0.686 223 V HN 0.851 nan 8.190 nan 0.000 0.468 224 L N -0.384 120.746 121.223 -0.155 0.000 2.217 224 L HA -0.058 4.292 4.340 0.017 0.000 0.211 224 L C 1.877 178.712 176.870 -0.059 0.000 1.107 224 L CA 1.176 55.913 54.840 -0.172 0.000 0.783 224 L CB -0.419 41.506 42.059 -0.224 0.000 0.919 224 L HN 0.357 nan 8.230 nan 0.000 0.442 225 E N -0.032 120.139 120.200 -0.048 0.000 2.368 225 E HA 0.126 4.486 4.350 0.017 0.000 0.188 225 E C 1.248 177.839 176.600 -0.015 0.000 1.061 225 E CA 0.426 56.814 56.400 -0.020 0.000 0.933 225 E CB 0.250 29.935 29.700 -0.024 0.000 1.091 225 E HN 0.466 nan 8.360 nan 0.000 0.458 226 G N 1.127 109.916 108.800 -0.018 0.000 2.199 226 G HA2 -0.257 3.713 3.960 0.017 0.000 0.254 226 G HA3 -0.257 3.713 3.960 0.017 0.000 0.254 226 G C 0.457 175.350 174.900 -0.012 0.000 0.982 226 G CA 0.042 45.137 45.100 -0.009 0.000 0.632 226 G HN 0.052 nan 8.290 nan 0.000 0.529 227 K N 0.627 121.015 120.400 -0.021 0.000 2.140 227 K HA 0.793 5.123 4.320 0.017 0.000 0.237 227 K C 0.787 177.378 176.600 -0.015 0.000 1.045 227 K CA 0.278 56.554 56.287 -0.018 0.000 0.896 227 K CB 0.497 32.983 32.500 -0.024 0.000 1.122 227 K HN 0.736 nan 8.250 nan 0.000 0.503 228 A N 0.463 123.278 122.820 -0.008 0.000 2.269 228 A HA 0.311 4.641 4.320 0.017 0.000 0.327 228 A C -0.242 177.345 177.584 0.005 0.000 1.112 228 A CA -0.561 51.476 52.037 0.000 0.000 0.865 228 A CB 0.404 19.406 19.000 0.004 0.000 1.227 228 A HN 0.585 nan 8.150 nan 0.000 0.498 229 K N 0.234 120.645 120.400 0.018 0.000 2.447 229 K HA 0.330 4.660 4.320 0.017 0.000 0.281 229 K C 0.213 176.834 176.600 0.034 0.000 1.031 229 K CA 0.703 57.010 56.287 0.033 0.000 1.019 229 K CB 0.000 32.529 32.500 0.048 0.000 0.918 229 K HN 0.803 nan 8.250 nan 0.000 0.476 230 G N 4.142 112.975 108.800 0.054 0.000 2.658 230 G HA2 0.476 4.446 3.960 0.017 0.000 0.292 230 G HA3 0.476 4.446 3.960 0.017 0.000 0.292 230 G C -2.852 172.095 174.900 0.080 0.000 1.320 230 G CA -1.233 43.897 45.100 0.049 0.000 0.933 230 G HN 0.520 nan 8.290 nan 0.000 0.476 231 P HA 0.338 nan 4.420 nan 0.000 0.280 231 P C -1.148 176.173 177.300 0.034 0.000 1.244 231 P CA 0.111 63.208 63.100 -0.005 0.000 0.784 231 P CB 1.217 32.906 31.700 -0.019 0.000 0.913 232 H N -1.048 118.013 119.070 -0.014 0.000 2.960 232 H HA 0.646 5.213 4.556 0.017 0.000 0.323 232 H C 0.221 175.550 175.328 0.001 0.000 1.326 232 H CA -0.955 55.071 56.048 -0.038 0.000 1.124 232 H CB 0.502 30.236 29.762 -0.045 0.000 1.853 232 H HN 0.333 nan 8.280 nan 0.000 0.536 233 G N -0.069 108.798 108.800 0.111 0.000 3.377 233 G HA2 0.212 4.182 3.960 0.017 0.000 0.257 233 G HA3 0.212 4.182 3.960 0.017 0.000 0.257 233 G C -0.166 174.999 174.900 0.440 0.000 1.038 233 G CA -0.261 44.967 45.100 0.213 0.000 0.809 233 G HN 0.526 nan 8.290 nan 0.000 0.526 234 I N 2.212 123.091 120.570 0.515 0.000 2.293 234 I HA 0.109 4.289 4.170 0.017 0.000 0.299 234 I C 0.203 176.548 176.117 0.379 0.000 1.153 234 I CA -0.226 61.304 61.300 0.384 0.000 1.302 234 I CB 0.398 38.489 38.000 0.153 0.000 1.460 234 I HN 0.052 nan 8.210 nan 0.000 0.552 235 Q N 4.695 124.695 119.800 0.333 0.000 2.300 235 Q HA 0.198 4.548 4.340 0.017 0.000 0.280 235 Q C 1.226 177.384 176.000 0.263 0.000 1.033 235 Q CA 0.855 56.837 55.803 0.297 0.000 0.903 235 Q CB 0.787 29.739 28.738 0.356 0.000 1.195 235 Q HN 1.002 nan 8.270 nan 0.000 0.386 236 G N 2.173 111.106 108.800 0.222 0.000 2.238 236 G HA2 -0.221 3.749 3.960 0.017 0.000 0.217 236 G HA3 -0.221 3.749 3.960 0.017 0.000 0.217 236 G C 0.162 175.146 174.900 0.140 0.000 0.996 236 G CA 0.132 45.337 45.100 0.174 0.000 0.632 236 G HN 0.686 nan 8.290 nan 0.000 0.503 237 I N -3.596 117.063 120.570 0.149 0.000 3.516 237 I HA 0.796 4.976 4.170 0.017 0.000 0.297 237 I C 1.217 177.375 176.117 0.070 0.000 1.139 237 I CA -0.702 60.639 61.300 0.069 0.000 1.020 237 I CB 1.501 39.497 38.000 -0.007 0.000 1.341 237 I HN 1.547 nan 8.210 nan 0.000 0.490 238 G N 1.111 109.861 108.800 -0.083 0.000 2.350 238 G HA2 -0.156 3.814 3.960 0.017 0.000 0.298 238 G HA3 -0.156 3.814 3.960 0.017 0.000 0.298 238 G C 0.755 175.700 174.900 0.076 0.000 1.037 238 G CA 0.542 45.575 45.100 -0.111 0.000 1.074 238 G HN 1.366 nan 8.290 nan 0.000 0.511 239 A N -0.319 122.450 122.820 -0.086 0.000 2.076 239 A HA 0.406 4.736 4.320 0.017 0.000 0.220 239 A C 2.830 180.324 177.584 -0.150 0.000 1.160 239 A CA 2.170 54.097 52.037 -0.184 0.000 0.653 239 A CB -0.357 18.256 19.000 -0.646 0.000 0.801 239 A HN 2.704 nan 8.150 nan 0.000 0.455 240 G N -2.684 106.026 108.800 -0.151 0.000 2.131 240 G HA2 -0.098 3.872 3.960 0.017 0.000 0.223 240 G HA3 -0.098 3.872 3.960 0.017 0.000 0.223 240 G C 0.040 174.995 174.900 0.092 0.000 0.990 240 G CA 0.349 45.455 45.100 0.011 0.000 0.671 240 G HN 1.785 nan 8.290 nan 0.000 0.521 241 F N -2.271 117.614 119.950 -0.109 0.000 2.807 241 F HA 0.721 5.258 4.527 0.016 0.000 0.316 241 F C -0.742 174.982 175.800 -0.127 0.000 1.162 241 F CA -2.257 55.672 58.000 -0.119 0.000 0.910 241 F CB 0.685 39.595 39.000 -0.151 0.000 1.314 241 F HN 0.019 nan 8.300 nan 0.000 0.454 242 I N 2.904 123.521 120.570 0.078 0.000 2.312 242 I HA 0.343 4.523 4.170 0.017 0.000 0.291 242 I C -2.275 173.946 176.117 0.174 0.000 1.031 242 I CA -1.754 59.523 61.300 -0.038 0.000 1.293 242 I CB 0.898 38.895 38.000 -0.004 0.000 1.403 242 I HN 0.320 nan 8.210 nan 0.000 0.484 243 P HA 0.001 nan 4.420 nan 0.000 0.266 243 P C 0.126 177.618 177.300 0.320 0.000 1.195 243 P CA -0.066 63.240 63.100 0.343 0.000 0.768 243 P CB 0.655 32.565 31.700 0.349 0.000 0.838 244 D N 1.767 122.348 120.400 0.303 0.000 2.218 244 D HA -0.114 4.536 4.640 0.017 0.000 0.204 244 D C 1.569 177.986 176.300 0.194 0.000 0.976 244 D CA 1.203 55.329 54.000 0.210 0.000 0.853 244 D CB -0.157 40.738 40.800 0.157 0.000 0.939 244 D HN 0.489 nan 8.370 nan 0.000 0.481 245 I N -2.241 118.454 120.570 0.209 0.000 3.444 245 I HA -0.006 4.174 4.170 0.017 0.000 0.287 245 I C 0.607 176.823 176.117 0.165 0.000 1.302 245 I CA -0.211 61.180 61.300 0.152 0.000 1.368 245 I CB -0.535 37.539 38.000 0.122 0.000 1.048 245 I HN -0.236 nan 8.210 nan 0.000 0.487 246 Y N 3.952 124.306 120.300 0.090 0.000 2.411 246 Y HA 0.281 4.841 4.550 0.017 0.000 0.333 246 Y C -0.098 175.857 175.900 0.091 0.000 1.186 246 Y CA -0.237 57.910 58.100 0.077 0.000 1.381 246 Y CB 0.598 39.103 38.460 0.075 0.000 1.273 246 Y HN 0.085 nan 8.280 nan 0.000 0.546 247 K N 6.753 126.821 120.400 -0.554 0.000 2.675 247 K HA 0.148 4.478 4.320 0.017 0.000 0.224 247 K C 0.395 176.730 176.600 -0.442 0.000 1.003 247 K CA -0.594 55.524 56.287 -0.281 0.000 1.034 247 K CB 1.145 33.683 32.500 0.064 0.000 1.218 247 K HN 0.668 nan 8.250 nan 0.000 0.507 248 K N 0.475 120.592 120.400 -0.471 0.000 2.228 248 K HA -0.246 4.084 4.320 0.017 0.000 0.205 248 K C 0.676 177.211 176.600 -0.109 0.000 1.045 248 K CA 1.627 57.774 56.287 -0.233 0.000 0.931 248 K CB -0.035 32.497 32.500 0.054 0.000 0.727 248 K HN 0.278 nan 8.250 nan 0.000 0.458 249 E N 0.622 120.761 120.200 -0.102 0.000 2.209 249 E HA -0.138 4.222 4.350 0.017 0.000 0.196 249 E C 1.263 177.680 176.600 -0.305 0.000 0.993 249 E CA 1.188 57.471 56.400 -0.194 0.000 0.819 249 E CB -0.311 29.232 29.700 -0.261 0.000 0.745 249 E HN 0.432 nan 8.360 nan 0.000 0.477 250 F N -0.291 119.581 119.950 -0.130 0.000 2.776 250 F HA 0.106 4.643 4.527 0.017 0.000 0.300 250 F C 0.343 176.094 175.800 -0.081 0.000 1.116 250 F CA -0.048 57.891 58.000 -0.102 0.000 1.375 250 F CB 0.629 39.563 39.000 -0.110 0.000 1.109 250 F HN -0.236 nan 8.300 nan 0.000 0.585 251 V N 0.895 120.836 119.914 0.045 0.000 2.398 251 V HA 0.119 4.249 4.120 0.017 0.000 0.286 251 V C 0.358 176.472 176.094 0.032 0.000 1.026 251 V CA -0.665 61.667 62.300 0.055 0.000 0.868 251 V CB 1.496 33.373 31.823 0.091 0.000 0.982 251 V HN 0.124 nan 8.190 nan 0.000 0.443 252 D N 2.804 123.224 120.400 0.032 0.000 2.216 252 D HA 0.058 4.708 4.640 0.017 0.000 0.208 252 D C 0.647 176.961 176.300 0.023 0.000 0.960 252 D CA 0.807 54.817 54.000 0.017 0.000 0.861 252 D CB 1.154 41.962 40.800 0.013 0.000 0.985 252 D HN 0.716 nan 8.370 nan 0.000 0.493 253 E N 0.247 120.467 120.200 0.034 0.000 2.352 253 E HA 0.385 4.745 4.350 0.017 0.000 0.280 253 E C -1.570 175.053 176.600 0.038 0.000 0.930 253 E CA -0.479 55.938 56.400 0.030 0.000 0.765 253 E CB 1.972 31.683 29.700 0.018 0.000 1.219 253 E HN -0.141 nan 8.360 nan 0.000 0.434 254 I N 4.753 125.343 120.570 0.033 0.000 2.404 254 I HA 0.424 4.604 4.170 0.017 0.000 0.293 254 I C -0.287 175.833 176.117 0.005 0.000 0.992 254 I CA -0.865 60.452 61.300 0.027 0.000 1.149 254 I CB 1.521 39.538 38.000 0.029 0.000 1.315 254 I HN 0.446 nan 8.210 nan 0.000 0.446 255 I N 7.838 128.406 120.570 -0.004 0.000 2.389 255 I HA 0.350 4.530 4.170 0.017 0.000 0.288 255 I C -2.358 173.741 176.117 -0.030 0.000 0.999 255 I CA -1.952 59.339 61.300 -0.015 0.000 1.129 255 I CB 2.291 40.285 38.000 -0.011 0.000 1.288 255 I HN 0.252 nan 8.210 nan 0.000 0.444 256 P HA 0.363 nan 4.420 nan 0.000 0.292 256 P C -1.099 176.169 177.300 -0.054 0.000 1.287 256 P CA -0.271 62.797 63.100 -0.053 0.000 0.800 256 P CB 1.830 33.500 31.700 -0.049 0.000 0.945 257 I N 2.819 123.347 120.570 -0.069 0.000 2.498 257 I HA 0.313 4.493 4.170 0.017 0.000 0.290 257 I C 0.653 176.715 176.117 -0.091 0.000 1.032 257 I CA -1.167 60.092 61.300 -0.067 0.000 1.073 257 I CB 2.088 40.055 38.000 -0.056 0.000 1.251 257 I HN 0.245 nan 8.210 nan 0.000 0.426 258 K N 3.616 123.961 120.400 -0.092 0.000 2.368 258 K HA 0.180 4.510 4.320 0.017 0.000 0.282 258 K C 1.125 177.612 176.600 -0.188 0.000 1.035 258 K CA -0.112 56.101 56.287 -0.124 0.000 0.973 258 K CB 0.937 33.373 32.500 -0.108 0.000 0.957 258 K HN 0.548 nan 8.250 nan 0.000 0.474 259 T N 2.303 116.708 114.554 -0.249 0.000 2.649 259 T HA -0.223 4.137 4.350 0.017 0.000 0.268 259 T C 1.664 175.923 174.700 -0.735 0.000 1.036 259 T CA 1.461 63.291 62.100 -0.449 0.000 1.157 259 T CB -0.061 68.509 68.868 -0.496 0.000 0.861 259 T HN 0.531 nan 8.240 nan 0.000 0.445 260 Q N 0.770 120.237 119.800 -0.555 0.000 2.119 260 Q HA -0.075 4.275 4.340 0.017 0.000 0.201 260 Q C 2.159 178.059 176.000 -0.167 0.000 0.972 260 Q CA 1.157 56.708 55.803 -0.422 0.000 0.847 260 Q CB -0.508 28.084 28.738 -0.243 0.000 0.903 260 Q HN 0.575 nan 8.270 nan 0.000 0.433 261 D N 0.581 120.906 120.400 -0.126 0.000 2.178 261 D HA -0.078 4.572 4.640 0.017 0.000 0.202 261 D C 1.703 178.003 176.300 -0.001 0.000 0.974 261 D CA 1.182 55.159 54.000 -0.038 0.000 0.841 261 D CB -0.014 40.762 40.800 -0.040 0.000 0.953 261 D HN 0.213 nan 8.370 nan 0.000 0.478 262 A N 0.665 123.461 122.820 -0.039 0.000 1.902 262 A HA -0.160 4.170 4.320 0.017 0.000 0.217 262 A C 1.954 179.650 177.584 0.187 0.000 1.181 262 A CA 0.912 52.973 52.037 0.041 0.000 0.623 262 A CB -0.883 18.123 19.000 0.010 0.000 0.818 262 A HN 0.199 nan 8.150 nan 0.000 0.443 263 W N 0.097 121.365 121.300 -0.054 0.000 2.381 263 W HA 0.007 4.677 4.660 0.016 0.000 0.301 263 W C 2.267 178.760 176.519 -0.044 0.000 1.205 263 W CA 0.974 58.270 57.345 -0.081 0.000 1.285 263 W CB -0.839 28.573 29.460 -0.081 0.000 1.133 263 W HN 0.382 nan 8.180 nan 0.000 0.521 264 K N -0.374 120.157 120.400 0.220 0.000 2.057 264 K HA -0.183 4.147 4.320 0.017 0.000 0.207 264 K C 2.171 178.847 176.600 0.126 0.000 1.049 264 K CA 1.404 57.779 56.287 0.148 0.000 0.931 264 K CB -0.376 32.189 32.500 0.108 0.000 0.714 264 K HN -0.127 nan 8.250 nan 0.000 0.440 265 M N 0.413 120.079 119.600 0.110 0.000 2.117 265 M HA -0.121 4.369 4.480 0.017 0.000 0.262 265 M C 2.267 178.628 176.300 0.103 0.000 1.065 265 M CA 1.654 57.014 55.300 0.100 0.000 1.114 265 M CB -0.750 31.895 32.600 0.075 0.000 1.361 265 M HN 0.303 nan 8.290 nan 0.000 0.408 266 A N 0.170 123.047 122.820 0.094 0.000 1.908 266 A HA -0.208 4.122 4.320 0.017 0.000 0.218 266 A C 2.210 179.858 177.584 0.107 0.000 1.181 266 A CA 1.657 53.737 52.037 0.072 0.000 0.627 266 A CB -0.632 18.367 19.000 -0.001 0.000 0.818 266 A HN 0.500 nan 8.150 nan 0.000 0.445 267 R N -0.758 119.812 120.500 0.118 0.000 2.075 267 R HA -0.048 4.302 4.340 0.017 0.000 0.232 267 R C 2.514 178.837 176.300 0.039 0.000 1.126 267 R CA 1.167 57.343 56.100 0.126 0.000 0.963 267 R CB -0.475 29.901 30.300 0.126 0.000 0.858 267 R HN 0.521 nan 8.270 nan 0.000 0.435 268 A N 0.833 123.698 122.820 0.076 0.000 1.898 268 A HA -0.098 4.232 4.320 0.017 0.000 0.216 268 A C 2.377 180.023 177.584 0.103 0.000 1.181 268 A CA 1.221 53.320 52.037 0.103 0.000 0.620 268 A CB -0.533 18.648 19.000 0.300 0.000 0.819 268 A HN 0.099 nan 8.150 nan 0.000 0.442 269 V N -0.645 119.341 119.914 0.120 0.000 2.332 269 V HA -0.227 3.902 4.120 0.017 0.000 0.248 269 V C 2.514 178.652 176.094 0.074 0.000 1.055 269 V CA 2.068 64.438 62.300 0.117 0.000 1.038 269 V CB -0.579 31.308 31.823 0.108 0.000 0.651 269 V HN 0.437 nan 8.190 nan 0.000 0.450 270 V N -0.582 119.355 119.914 0.038 0.000 2.548 270 V HA -0.185 3.945 4.120 0.017 0.000 0.249 270 V C 2.389 178.438 176.094 -0.075 0.000 1.055 270 V CA 2.449 64.749 62.300 -0.000 0.000 1.065 270 V CB -0.206 31.610 31.823 -0.012 0.000 0.681 270 V HN 0.586 nan 8.190 nan 0.000 0.462 271 K N -1.273 119.017 120.400 -0.184 0.000 2.076 271 K HA -0.106 4.224 4.320 0.017 0.000 0.204 271 K C 1.871 178.266 176.600 -0.342 0.000 1.051 271 K CA 1.838 57.910 56.287 -0.358 0.000 0.949 271 K CB -0.202 31.915 32.500 -0.639 0.000 0.726 271 K HN 0.593 nan 8.250 nan 0.000 0.443 272 Y N -0.057 120.273 120.300 0.049 0.000 2.510 272 Y HA 0.128 4.688 4.550 0.017 0.000 0.273 272 Y C 1.154 177.092 175.900 0.063 0.000 1.119 272 Y CA 0.201 58.333 58.100 0.053 0.000 1.286 272 Y CB 0.580 39.074 38.460 0.057 0.000 1.061 272 Y HN 0.084 nan 8.280 nan 0.000 0.542 273 D N -1.532 118.972 120.400 0.172 0.000 2.500 273 D HA 0.150 4.800 4.640 0.017 0.000 0.217 273 D C 1.273 177.637 176.300 0.107 0.000 1.159 273 D CA 0.769 54.855 54.000 0.144 0.000 0.828 273 D CB 0.812 41.691 40.800 0.133 0.000 1.039 273 D HN 0.293 nan 8.370 nan 0.000 0.512 274 G N 2.207 111.049 108.800 0.070 0.000 2.249 274 G HA2 -0.281 3.689 3.960 0.017 0.000 0.273 274 G HA3 -0.281 3.689 3.960 0.017 0.000 0.273 274 G C 0.251 175.196 174.900 0.075 0.000 1.036 274 G CA 0.103 45.232 45.100 0.049 0.000 0.824 274 G HN 0.367 nan 8.290 nan 0.000 0.504 275 I N 0.199 120.824 120.570 0.093 0.000 2.382 275 I HA 0.322 4.502 4.170 0.017 0.000 0.285 275 I C 0.723 176.908 176.117 0.112 0.000 1.007 275 I CA -0.664 60.723 61.300 0.146 0.000 1.142 275 I CB 1.689 39.797 38.000 0.180 0.000 1.289 275 I HN 0.185 nan 8.210 nan 0.000 0.453 276 M N 8.134 127.768 119.600 0.057 0.000 3.237 276 M HA 0.202 4.692 4.480 0.017 0.000 0.266 276 M C 0.105 176.386 176.300 -0.032 0.000 1.456 276 M CA -0.459 54.838 55.300 -0.005 0.000 1.593 276 M CB -0.266 32.282 32.600 -0.088 0.000 1.129 276 M HN 0.786 nan 8.290 nan 0.000 0.547 277 C N 1.201 120.551 119.300 0.083 0.000 2.520 277 C HA 0.910 5.380 4.460 0.017 0.000 0.376 277 C C 1.233 176.218 174.990 -0.007 0.000 1.268 277 C CA -0.727 58.355 59.018 0.106 0.000 2.414 277 C CB -0.057 27.776 27.740 0.155 0.000 2.521 277 C HN 0.837 nan 8.230 nan 0.000 0.618 278 G N 0.962 109.726 108.800 -0.060 0.000 2.535 278 G HA2 0.410 4.380 3.960 0.017 0.000 0.282 278 G HA3 0.410 4.380 3.960 0.017 0.000 0.282 278 G C 0.545 175.201 174.900 -0.407 0.000 1.350 278 G CA -0.749 44.110 45.100 -0.401 0.000 1.039 278 G HN 0.863 nan 8.290 nan 0.000 0.509 279 M N 0.202 119.402 119.600 -0.666 0.000 2.086 279 M HA -0.093 4.397 4.480 0.017 0.000 0.261 279 M C 2.888 179.165 176.300 -0.038 0.000 1.067 279 M CA 2.065 57.211 55.300 -0.257 0.000 1.116 279 M CB -0.548 31.948 32.600 -0.173 0.000 1.348 279 M HN 0.579 nan 8.290 nan 0.000 0.407 280 S N -0.170 115.509 115.700 -0.034 0.000 2.419 280 S HA -0.076 4.404 4.470 0.017 0.000 0.233 280 S C 1.878 176.492 174.600 0.023 0.000 1.016 280 S CA 1.497 59.713 58.200 0.027 0.000 0.974 280 S CB -0.602 62.631 63.200 0.055 0.000 0.786 280 S HN 0.364 nan 8.310 nan 0.000 0.492 281 S N 1.733 117.443 115.700 0.016 0.000 2.402 281 S HA 0.100 4.580 4.470 0.017 0.000 0.229 281 S C 2.123 176.746 174.600 0.038 0.000 1.021 281 S CA 0.907 59.133 58.200 0.042 0.000 0.974 281 S CB -1.037 62.206 63.200 0.073 0.000 0.800 281 S HN 0.761 nan 8.310 nan 0.000 0.484 282 G N 1.657 110.475 108.800 0.030 0.000 2.421 282 G HA2 -0.099 3.871 3.960 0.017 0.000 0.216 282 G HA3 -0.099 3.871 3.960 0.017 0.000 0.216 282 G C 1.585 176.508 174.900 0.039 0.000 1.171 282 G CA 0.903 46.032 45.100 0.048 0.000 0.775 282 G HN 0.570 nan 8.290 nan 0.000 0.543 283 A N 1.140 123.978 122.820 0.030 0.000 1.902 283 A HA 0.232 4.562 4.320 0.017 0.000 0.217 283 A C 2.817 180.404 177.584 0.006 0.000 1.181 283 A CA 2.389 54.430 52.037 0.007 0.000 0.623 283 A CB -0.797 18.198 19.000 -0.008 0.000 0.818 283 A HN 0.811 nan 8.150 nan 0.000 0.443 284 A N -0.201 122.627 122.820 0.014 0.000 1.898 284 A HA -0.043 4.287 4.320 0.017 0.000 0.216 284 A C 2.129 179.723 177.584 0.016 0.000 1.181 284 A CA 1.486 53.532 52.037 0.014 0.000 0.620 284 A CB -0.560 18.453 19.000 0.021 0.000 0.819 284 A HN 0.492 nan 8.150 nan 0.000 0.442 285 I N -0.856 119.729 120.570 0.025 0.000 2.252 285 I HA -0.198 3.982 4.170 0.017 0.000 0.245 285 I C 2.413 178.542 176.117 0.019 0.000 1.102 285 I CA 1.018 62.334 61.300 0.027 0.000 1.385 285 I CB -0.235 37.790 38.000 0.042 0.000 1.064 285 I HN 0.382 nan 8.210 nan 0.000 0.414 286 L N 1.342 122.577 121.223 0.019 0.000 2.046 286 L HA -0.141 4.209 4.340 0.017 0.000 0.208 286 L C 2.542 179.410 176.870 -0.004 0.000 1.077 286 L CA 2.170 57.015 54.840 0.010 0.000 0.747 286 L CB -0.839 41.225 42.059 0.009 0.000 0.896 286 L HN 0.181 nan 8.230 nan 0.000 0.432 287 A N -0.676 122.142 122.820 -0.004 0.000 1.972 287 A HA -0.047 4.283 4.320 0.017 0.000 0.219 287 A C 2.304 179.884 177.584 -0.006 0.000 1.169 287 A CA 1.442 53.474 52.037 -0.008 0.000 0.635 287 A CB -1.463 17.533 19.000 -0.007 0.000 0.810 287 A HN 0.541 nan 8.150 nan 0.000 0.446 288 G N -0.472 108.327 108.800 -0.002 0.000 2.421 288 G HA2 -0.061 3.909 3.960 0.017 0.000 0.217 288 G HA3 -0.061 3.909 3.960 0.017 0.000 0.217 288 G C 1.474 176.368 174.900 -0.010 0.000 1.143 288 G CA 0.836 45.935 45.100 -0.002 0.000 0.784 288 G HN 0.431 nan 8.290 nan 0.000 0.541 289 L N -0.385 120.831 121.223 -0.013 0.000 2.240 289 L HA 0.068 4.418 4.340 0.017 0.000 0.211 289 L C 2.781 179.624 176.870 -0.046 0.000 1.106 289 L CA 0.762 55.586 54.840 -0.027 0.000 0.793 289 L CB -0.170 41.875 42.059 -0.023 0.000 0.927 289 L HN 0.176 nan 8.230 nan 0.000 0.446 290 K N -0.372 120.005 120.400 -0.038 0.000 2.217 290 K HA -0.108 4.222 4.320 0.017 0.000 0.202 290 K C 1.977 178.556 176.600 -0.034 0.000 1.051 290 K CA 0.698 56.959 56.287 -0.043 0.000 0.952 290 K CB 0.142 32.623 32.500 -0.032 0.000 0.736 290 K HN 0.190 nan 8.250 nan 0.000 0.453 291 E N 0.507 120.693 120.200 -0.023 0.000 2.076 291 E HA -0.068 4.292 4.350 0.017 0.000 0.190 291 E C 2.020 178.609 176.600 -0.017 0.000 0.979 291 E CA 0.834 57.225 56.400 -0.015 0.000 0.807 291 E CB -0.066 29.630 29.700 -0.006 0.000 0.761 291 E HN 0.259 nan 8.360 nan 0.000 0.454 292 A N 1.846 124.654 122.820 -0.021 0.000 2.076 292 A HA -0.212 4.118 4.320 0.017 0.000 0.220 292 A C 1.872 179.441 177.584 -0.026 0.000 1.160 292 A CA 1.751 53.777 52.037 -0.020 0.000 0.653 292 A CB -0.498 18.491 19.000 -0.020 0.000 0.801 292 A HN 0.379 nan 8.150 nan 0.000 0.455 293 E N -0.283 119.891 120.200 -0.044 0.000 2.479 293 E HA 0.107 4.467 4.350 0.017 0.000 0.193 293 E C 0.197 176.779 176.600 -0.029 0.000 1.049 293 E CA -0.266 56.104 56.400 -0.050 0.000 0.870 293 E CB -0.060 29.579 29.700 -0.103 0.000 0.944 293 E HN 0.395 nan 8.360 nan 0.000 0.492 294 K N 1.829 122.217 120.400 -0.021 0.000 2.350 294 K HA 0.085 4.415 4.320 0.017 0.000 0.279 294 K C -1.850 174.747 176.600 -0.006 0.000 1.027 294 K CA -1.636 54.644 56.287 -0.013 0.000 0.969 294 K CB 0.843 33.337 32.500 -0.010 0.000 0.954 294 K HN -0.134 nan 8.250 nan 0.000 0.474 295 P HA -0.244 nan 4.420 nan 0.000 0.216 295 P C 0.732 178.033 177.300 0.002 0.000 1.153 295 P CA 1.266 64.366 63.100 0.001 0.000 0.858 295 P CB 0.187 31.888 31.700 0.002 0.000 0.789 296 E N -1.362 118.839 120.200 0.001 0.000 2.511 296 E HA -0.060 4.300 4.350 0.017 0.000 0.196 296 E C 0.520 177.122 176.600 0.004 0.000 1.066 296 E CA 0.688 57.090 56.400 0.003 0.000 0.871 296 E CB -0.881 28.821 29.700 0.002 0.000 0.863 296 E HN 0.274 nan 8.360 nan 0.000 0.520 297 N N 1.356 120.057 118.700 0.002 0.000 2.203 297 N HA 0.001 4.751 4.740 0.017 0.000 0.207 297 N C -0.164 175.349 175.510 0.004 0.000 1.130 297 N CA -0.071 52.981 53.050 0.003 0.000 0.861 297 N CB 0.595 39.083 38.487 0.001 0.000 1.005 297 N HN 0.406 nan 8.380 nan 0.000 0.507 298 E N 0.303 120.506 120.200 0.005 0.000 2.480 298 E HA 0.175 4.535 4.350 0.017 0.000 0.258 298 E C 0.949 177.553 176.600 0.006 0.000 0.984 298 E CA 0.801 57.204 56.400 0.006 0.000 0.930 298 E CB 0.133 29.837 29.700 0.007 0.000 0.936 298 E HN 0.373 nan 8.360 nan 0.000 0.466 299 G N 3.990 112.794 108.800 0.007 0.000 2.234 299 G HA2 -0.327 3.643 3.960 0.017 0.000 0.260 299 G HA3 -0.327 3.643 3.960 0.017 0.000 0.260 299 G C 0.257 175.159 174.900 0.004 0.000 0.987 299 G CA 0.495 45.599 45.100 0.006 0.000 0.625 299 G HN 0.561 nan 8.290 nan 0.000 0.532 300 K N 0.580 120.983 120.400 0.005 0.000 2.180 300 K HA 0.464 4.794 4.320 0.017 0.000 0.251 300 K C 0.008 176.609 176.600 0.001 0.000 1.014 300 K CA 0.441 56.731 56.287 0.005 0.000 0.913 300 K CB 0.374 32.879 32.500 0.009 0.000 1.008 300 K HN 0.091 nan 8.250 nan 0.000 0.490 301 T N 2.216 116.770 114.554 0.001 0.000 2.743 301 T HA 0.397 4.757 4.350 0.017 0.000 0.292 301 T C -0.116 174.586 174.700 0.004 0.000 0.972 301 T CA -0.491 61.606 62.100 -0.004 0.000 0.967 301 T CB 0.132 68.991 68.868 -0.015 0.000 0.926 301 T HN 0.288 nan 8.240 nan 0.000 0.459 302 I N 3.537 124.106 120.570 -0.001 0.000 2.362 302 I HA 0.447 4.627 4.170 0.017 0.000 0.289 302 I C -0.424 175.694 176.117 0.001 0.000 0.994 302 I CA -1.036 60.266 61.300 0.004 0.000 1.158 302 I CB 1.780 39.781 38.000 0.001 0.000 1.315 302 I HN 0.226 nan 8.210 nan 0.000 0.451 303 V N 7.545 127.465 119.914 0.011 0.000 2.417 303 V HA 0.486 4.616 4.120 0.017 0.000 0.291 303 V C -0.021 176.081 176.094 0.012 0.000 1.024 303 V CA -0.432 61.874 62.300 0.009 0.000 0.861 303 V CB 1.878 33.713 31.823 0.020 0.000 0.985 303 V HN 0.472 nan 8.190 nan 0.000 0.436 304 I N 5.410 125.984 120.570 0.007 0.000 2.436 304 I HA 0.444 4.624 4.170 0.017 0.000 0.289 304 I C -0.490 175.636 176.117 0.014 0.000 1.010 304 I CA -0.738 60.570 61.300 0.012 0.000 1.098 304 I CB 1.880 39.887 38.000 0.013 0.000 1.266 304 I HN 0.314 nan 8.210 nan 0.000 0.434 305 I N 6.499 127.080 120.570 0.018 0.000 2.496 305 I HA 0.118 4.298 4.170 0.017 0.000 0.285 305 I C 0.203 176.343 176.117 0.038 0.000 1.080 305 I CA -0.234 61.080 61.300 0.022 0.000 1.404 305 I CB 1.121 39.129 38.000 0.014 0.000 1.403 305 I HN 0.216 nan 8.210 nan 0.000 0.539 306 V N 9.891 129.835 119.914 0.049 0.000 2.275 306 V HA 0.179 4.309 4.120 0.017 0.000 0.272 306 V C -1.552 174.618 176.094 0.126 0.000 1.028 306 V CA -1.087 61.271 62.300 0.096 0.000 0.810 306 V CB 1.276 33.167 31.823 0.114 0.000 1.043 306 V HN 0.589 nan 8.190 nan 0.000 0.453 307 P HA -0.067 nan 4.420 nan 0.000 0.217 307 P C 0.561 177.993 177.300 0.220 0.000 1.150 307 P CA 1.117 64.305 63.100 0.147 0.000 0.832 307 P CB 0.315 32.085 31.700 0.117 0.000 0.787 308 S N -3.466 112.402 115.700 0.279 0.000 2.705 308 S HA 0.461 4.941 4.470 0.017 0.000 0.280 308 S C -1.131 173.664 174.600 0.324 0.000 1.174 308 S CA -0.938 57.464 58.200 0.337 0.000 0.823 308 S CB 0.958 64.355 63.200 0.328 0.000 1.162 308 S HN 0.040 nan 8.310 nan 0.000 0.487 309 C N 0.766 120.153 119.300 0.145 0.000 2.366 309 C HA 0.780 5.250 4.460 0.017 0.000 0.345 309 C C 2.027 177.085 174.990 0.114 0.000 1.209 309 C CA 0.414 59.317 59.018 -0.191 0.000 2.050 309 C CB 0.216 27.675 27.740 -0.468 0.000 2.359 309 C HN 1.157 nan 8.230 nan 0.000 0.527 310 G N 1.559 110.399 108.800 0.067 0.000 2.471 310 G HA2 -0.170 3.800 3.960 0.017 0.000 0.219 310 G HA3 -0.170 3.800 3.960 0.017 0.000 0.219 310 G C 1.373 176.492 174.900 0.366 0.000 1.125 310 G CA 0.987 46.235 45.100 0.247 0.000 0.775 310 G HN 0.943 nan 8.290 nan 0.000 0.548 311 E N 0.367 120.663 120.200 0.161 0.000 2.209 311 E HA -0.156 4.204 4.350 0.017 0.000 0.196 311 E C 2.251 178.877 176.600 0.044 0.000 0.993 311 E CA 0.512 56.963 56.400 0.086 0.000 0.819 311 E CB -0.130 29.559 29.700 -0.019 0.000 0.745 311 E HN 0.436 nan 8.360 nan 0.000 0.477 312 R N -0.809 119.689 120.500 -0.003 0.000 2.328 312 R HA -0.039 4.311 4.340 0.017 0.000 0.206 312 R C 0.102 176.073 176.300 -0.548 0.000 0.990 312 R CA 0.404 56.347 56.100 -0.262 0.000 1.085 312 R CB 0.135 30.227 30.300 -0.347 0.000 0.998 312 R HN 0.283 nan 8.270 nan 0.000 0.484 313 Y N -1.610 118.657 120.300 -0.054 0.000 2.675 313 Y HA 0.163 4.724 4.550 0.018 0.000 0.248 313 Y C 1.162 176.993 175.900 -0.116 0.000 1.161 313 Y CA -0.471 57.556 58.100 -0.122 0.000 1.203 313 Y CB 0.463 38.785 38.460 -0.230 0.000 1.262 313 Y HN -0.057 nan 8.280 nan 0.000 0.544 314 L N 0.000 121.270 121.223 0.078 0.000 2.043 314 L HA -0.285 4.065 4.340 0.017 0.000 0.212 314 L C 2.498 179.379 176.870 0.018 0.000 1.075 314 L CA 2.026 56.920 54.840 0.090 0.000 0.752 314 L CB -0.672 41.426 42.059 0.065 0.000 0.891 314 L HN 0.368 nan 8.230 nan 0.000 0.432 315 S N -1.266 114.424 115.700 -0.018 0.000 2.442 315 S HA -0.123 4.357 4.470 0.017 0.000 0.236 315 S C 1.289 175.861 174.600 -0.047 0.000 1.007 315 S CA 0.891 59.073 58.200 -0.030 0.000 0.965 315 S CB -1.142 62.035 63.200 -0.038 0.000 0.773 315 S HN 0.630 nan 8.310 nan 0.000 0.504 316 T N -0.258 114.249 114.554 -0.078 0.000 2.753 316 T HA 0.255 4.615 4.350 0.017 0.000 0.309 316 T C 0.340 174.916 174.700 -0.208 0.000 1.043 316 T CA -0.109 61.903 62.100 -0.146 0.000 0.964 316 T CB 0.151 68.893 68.868 -0.211 0.000 1.206 316 T HN 0.047 nan 8.240 nan 0.000 0.528 317 D N -0.301 119.892 120.400 -0.344 0.000 2.339 317 D HA 0.093 4.743 4.640 0.017 0.000 0.217 317 D C 1.846 177.830 176.300 -0.528 0.000 1.050 317 D CA -0.088 53.728 54.000 -0.305 0.000 0.856 317 D CB -0.056 40.674 40.800 -0.117 0.000 0.922 317 D HN 0.339 nan 8.370 nan 0.000 0.518 318 L N 0.641 121.331 121.223 -0.888 0.000 2.011 318 L HA -0.276 4.074 4.340 0.017 0.000 0.225 318 L C 1.207 177.701 176.870 -0.626 0.000 1.084 318 L CA 2.006 56.213 54.840 -1.056 0.000 0.791 318 L CB -0.799 40.546 42.059 -1.189 0.000 0.898 318 L HN 0.056 nan 8.230 nan 0.000 0.440 319 Y N -1.341 118.844 120.300 -0.192 0.000 2.493 319 Y HA 0.170 4.729 4.550 0.016 0.000 0.275 319 Y C 1.941 177.803 175.900 -0.062 0.000 1.183 319 Y CA -0.244 57.796 58.100 -0.101 0.000 1.258 319 Y CB -0.505 37.903 38.460 -0.086 0.000 1.108 319 Y HN 0.161 nan 8.280 nan 0.000 0.521 320 K N 1.237 121.656 120.400 0.032 0.000 1.975 320 K HA -0.043 4.287 4.320 0.017 0.000 0.217 320 K C 0.761 177.398 176.600 0.062 0.000 1.037 320 K CA 0.688 56.999 56.287 0.041 0.000 0.971 320 K CB -0.455 32.056 32.500 0.019 0.000 0.749 320 K HN 0.325 nan 8.250 nan 0.000 0.444 321 I N 0.593 121.209 120.570 0.075 0.000 2.872 321 I HA 0.121 4.301 4.170 0.017 0.000 0.291 321 I C -0.258 175.908 176.117 0.082 0.000 1.216 321 I CA 0.062 61.411 61.300 0.082 0.000 1.424 321 I CB 0.595 38.659 38.000 0.106 0.000 1.351 321 I HN 0.135 nan 8.210 nan 0.000 0.592 322 K N 5.597 126.037 120.400 0.067 0.000 2.221 322 K HA 0.462 4.792 4.320 0.017 0.000 0.243 322 K C -0.959 175.680 176.600 0.064 0.000 0.968 322 K CA -0.674 55.650 56.287 0.060 0.000 0.846 322 K CB 0.682 33.208 32.500 0.043 0.000 1.141 322 K HN 0.789 nan 8.250 nan 0.000 0.434 323 D N 1.777 122.216 120.400 0.065 0.000 2.168 323 D HA 0.267 4.917 4.640 0.017 0.000 0.246 323 D C -0.474 175.868 176.300 0.069 0.000 1.050 323 D CA -0.389 53.655 54.000 0.073 0.000 0.857 323 D CB 1.506 42.361 40.800 0.092 0.000 1.169 323 D HN 0.495 nan 8.370 nan 0.000 0.453 324 E N 0.304 120.542 120.200 0.064 0.000 2.312 324 E HA 0.525 4.885 4.350 0.017 0.000 0.259 324 E C 0.883 177.522 176.600 0.065 0.000 1.122 324 E CA -0.504 55.930 56.400 0.057 0.000 0.922 324 E CB 1.023 30.750 29.700 0.045 0.000 1.109 324 E HN 0.691 nan 8.360 nan 0.000 0.442 325 G N 0.524 109.358 108.800 0.057 0.000 2.782 325 G HA2 -0.221 3.749 3.960 0.017 0.000 0.228 325 G HA3 -0.221 3.749 3.960 0.017 0.000 0.228 325 G C 0.261 175.205 174.900 0.073 0.000 1.372 325 G CA -0.160 44.973 45.100 0.055 0.000 0.862 325 G HN 0.727 nan 8.290 nan 0.000 0.547 326 T N -2.131 112.455 114.554 0.053 0.000 2.793 326 T HA 0.533 4.893 4.350 0.017 0.000 0.299 326 T C 1.633 176.360 174.700 0.045 0.000 1.038 326 T CA 0.868 62.998 62.100 0.049 0.000 0.948 326 T CB 1.185 70.055 68.868 0.003 0.000 1.231 326 T HN 0.936 nan 8.240 nan 0.000 0.538 327 K N -0.586 119.774 120.400 -0.067 0.000 1.991 327 K HA -0.043 4.287 4.320 0.017 0.000 0.207 327 K C 2.294 178.791 176.600 -0.172 0.000 1.045 327 K CA 1.185 57.282 56.287 -0.317 0.000 0.937 327 K CB -0.520 31.486 32.500 -0.822 0.000 0.720 327 K HN 0.547 nan 8.250 nan 0.000 0.438 328 I N 1.689 122.170 120.570 -0.149 0.000 2.399 328 I HA -0.289 3.891 4.170 0.017 0.000 0.254 328 I C 2.208 178.303 176.117 -0.036 0.000 1.146 328 I CA 1.631 62.867 61.300 -0.106 0.000 1.412 328 I CB -0.261 37.656 38.000 -0.138 0.000 1.076 328 I HN 0.365 nan 8.210 nan 0.000 0.432 329 Q N 0.309 120.099 119.800 -0.017 0.000 2.049 329 Q HA -0.107 4.243 4.340 0.017 0.000 0.198 329 Q C 2.260 178.287 176.000 0.046 0.000 0.971 329 Q CA 2.104 57.917 55.803 0.017 0.000 0.833 329 Q CB -0.152 28.599 28.738 0.023 0.000 0.896 329 Q HN 0.643 nan 8.270 nan 0.000 0.434 330 I N 0.356 120.964 120.570 0.064 0.000 2.315 330 I HA -0.272 3.908 4.170 0.017 0.000 0.248 330 I C 1.998 178.172 176.117 0.095 0.000 1.117 330 I CA 0.840 62.200 61.300 0.100 0.000 1.404 330 I CB -0.195 37.910 38.000 0.174 0.000 1.071 330 I HN 0.286 nan 8.210 nan 0.000 0.419 331 L N 0.124 121.398 121.223 0.084 0.000 2.131 331 L HA -0.219 4.131 4.340 0.017 0.000 0.210 331 L C 2.101 179.047 176.870 0.127 0.000 1.092 331 L CA 1.165 56.073 54.840 0.112 0.000 0.759 331 L CB -0.638 41.514 42.059 0.154 0.000 0.903 331 L HN 0.278 nan 8.230 nan 0.000 0.435 332 D N -0.308 120.170 120.400 0.131 0.000 2.117 332 D HA -0.126 4.524 4.640 0.017 0.000 0.198 332 D C 2.385 178.728 176.300 0.071 0.000 0.982 332 D CA 1.678 55.756 54.000 0.130 0.000 0.828 332 D CB 0.089 40.952 40.800 0.105 0.000 0.967 332 D HN 0.325 nan 8.370 nan 0.000 0.464 333 S N 0.172 115.907 115.700 0.059 0.000 2.402 333 S HA -0.078 4.402 4.470 0.017 0.000 0.229 333 S C 2.260 176.881 174.600 0.034 0.000 1.021 333 S CA 0.527 58.753 58.200 0.043 0.000 0.974 333 S CB -0.526 62.701 63.200 0.045 0.000 0.800 333 S HN 0.216 nan 8.310 nan 0.000 0.484 334 L N 0.279 121.527 121.223 0.041 0.000 2.131 334 L HA 0.141 4.491 4.340 0.017 0.000 0.206 334 L C 2.512 179.385 176.870 0.005 0.000 1.087 334 L CA 0.837 55.694 54.840 0.028 0.000 0.767 334 L CB -0.381 41.704 42.059 0.044 0.000 0.917 334 L HN 0.302 nan 8.230 nan 0.000 0.441 335 L N -0.967 120.253 121.223 -0.004 0.000 2.162 335 L HA -0.014 4.336 4.340 0.017 0.000 0.205 335 L C 0.961 177.816 176.870 -0.025 0.000 1.086 335 L CA 0.255 55.071 54.840 -0.039 0.000 0.778 335 L CB -0.318 41.676 42.059 -0.108 0.000 0.928 335 L HN 0.325 nan 8.230 nan 0.000 0.446 336 N N 0.000 118.698 118.700 -0.003 0.000 1.763 336 N HA 0.000 4.750 4.740 0.017 0.000 0.220 336 N CA 0.000 53.051 53.050 0.001 0.000 0.885 336 N CB 0.000 38.496 38.487 0.016 0.000 1.341 336 N HN 0.000 nan 8.380 nan 0.000 0.667