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_A 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 DSLLNEHH 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 0.000 176.591 176.600 -0.015 0.000 1.382 2 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 2 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 3 Q N 2.047 121.841 119.800 -0.010 0.000 2.304 3 Q HA 0.081 4.423 4.340 0.004 0.000 0.315 3 Q C -0.089 175.909 176.000 -0.005 0.000 1.075 3 Q CA 0.856 56.656 55.803 -0.006 0.000 0.988 3 Q CB 0.283 29.019 28.738 -0.004 0.000 1.146 3 Q HN 0.414 nan 8.270 nan 0.000 0.383 4 I N 2.389 122.959 120.570 -0.000 0.000 2.382 4 I HA 0.160 4.332 4.170 0.004 0.000 0.285 4 I C -0.177 175.945 176.117 0.009 0.000 1.007 4 I CA -0.320 60.983 61.300 0.005 0.000 1.142 4 I CB 1.702 39.706 38.000 0.007 0.000 1.289 4 I HN 0.289 nan 8.210 nan 0.000 0.453 5 S N 6.858 122.564 115.700 0.010 0.000 2.437 5 S HA 0.558 5.031 4.470 0.004 0.000 0.305 5 S C 0.055 174.665 174.600 0.017 0.000 1.109 5 S CA -0.671 57.535 58.200 0.011 0.000 1.099 5 S CB 1.123 64.328 63.200 0.008 0.000 1.004 5 S HN 0.526 nan 8.310 nan 0.000 0.475 6 I N 0.702 121.284 120.570 0.021 0.000 3.322 6 I HA 0.459 4.631 4.170 0.004 0.000 0.296 6 I C 0.477 176.610 176.117 0.027 0.000 1.101 6 I CA -0.606 60.711 61.300 0.029 0.000 1.166 6 I CB 0.325 38.345 38.000 0.033 0.000 1.475 6 I HN 0.317 nan 8.210 nan 0.000 0.665 7 S N 1.490 117.211 115.700 0.035 0.000 2.579 7 S HA 0.162 4.634 4.470 0.004 0.000 0.275 7 S C 0.143 174.760 174.600 0.027 0.000 1.345 7 S CA -0.600 57.619 58.200 0.031 0.000 1.031 7 S CB 0.701 63.928 63.200 0.046 0.000 0.892 7 S HN 0.664 nan 8.310 nan 0.000 0.529 8 S N 2.055 117.769 115.700 0.022 0.000 2.672 8 S HA 0.450 4.923 4.470 0.004 0.000 0.276 8 S C -2.182 172.432 174.600 0.024 0.000 1.207 8 S CA -1.062 57.149 58.200 0.019 0.000 1.002 8 S CB 0.195 63.402 63.200 0.012 0.000 0.998 8 S HN 0.480 nan 8.310 nan 0.000 0.542 9 P HA 0.206 nan 4.420 nan 0.000 0.266 9 P C 0.253 177.567 177.300 0.024 0.000 1.195 9 P CA -0.067 63.046 63.100 0.022 0.000 0.768 9 P CB 0.408 32.114 31.700 0.010 0.000 0.838 10 R N 1.796 122.320 120.500 0.041 0.000 2.280 10 R HA -0.024 4.319 4.340 0.004 0.000 0.207 10 R C 0.146 176.445 176.300 -0.002 0.000 1.043 10 R CA 0.246 56.375 56.100 0.049 0.000 1.006 10 R CB -0.342 30.036 30.300 0.130 0.000 0.885 10 R HN 0.481 nan 8.270 nan 0.000 0.467 11 K N 0.725 121.113 120.400 -0.020 0.000 3.419 11 K HA -0.229 4.093 4.320 0.004 0.000 0.272 11 K C -0.467 176.070 176.600 -0.105 0.000 0.973 11 K CA 0.659 56.917 56.287 -0.049 0.000 0.749 11 K CB -1.035 31.445 32.500 -0.033 0.000 1.403 11 K HN 0.312 nan 8.250 nan 0.000 0.456 12 R N 0.434 120.834 120.500 -0.166 0.000 2.728 12 R HA 0.413 4.755 4.340 0.004 0.000 0.259 12 R C -1.631 174.390 176.300 -0.465 0.000 1.057 12 R CA -0.786 55.112 56.100 -0.337 0.000 0.908 12 R CB 1.239 31.261 30.300 -0.464 0.000 1.259 12 R HN 0.165 nan 8.270 nan 0.000 0.472 13 I N 3.952 124.220 120.570 -0.503 0.000 2.389 13 I HA 0.336 4.508 4.170 0.004 0.000 0.288 13 I C -0.957 174.784 176.117 -0.627 0.000 0.999 13 I CA -0.865 60.179 61.300 -0.427 0.000 1.129 13 I CB 1.441 39.301 38.000 -0.233 0.000 1.288 13 I HN 0.535 nan 8.210 nan 0.000 0.444 14 Y N 4.711 124.878 120.300 -0.222 0.000 2.316 14 Y HA 0.194 4.747 4.550 0.004 0.000 0.331 14 Y C 1.578 177.326 175.900 -0.253 0.000 1.083 14 Y CA -0.431 57.508 58.100 -0.268 0.000 1.206 14 Y CB 0.464 38.827 38.460 -0.162 0.000 1.195 14 Y HN 0.467 nan 8.280 nan 0.000 0.497 15 H N 1.705 120.809 119.070 0.057 0.000 2.456 15 H HA -0.066 4.493 4.556 0.004 0.000 0.296 15 H C -0.138 175.195 175.328 0.008 0.000 1.079 15 H CA 1.352 57.410 56.048 0.017 0.000 1.322 15 H CB -0.049 29.713 29.762 0.000 0.000 1.388 15 H HN 0.764 nan 8.280 nan 0.000 0.538 16 N N -1.989 116.765 118.700 0.091 0.000 3.322 16 N HA -0.016 4.727 4.740 0.004 0.000 0.233 16 N C 0.153 175.629 175.510 -0.056 0.000 1.399 16 N CA -0.594 52.460 53.050 0.005 0.000 0.894 16 N CB 0.419 38.882 38.487 -0.040 0.000 1.440 16 N HN -0.168 nan 8.380 nan 0.000 0.503 17 I N 0.725 121.244 120.570 -0.085 0.000 2.315 17 I HA -0.056 4.116 4.170 0.004 0.000 0.251 17 I C 1.393 177.384 176.117 -0.212 0.000 1.125 17 I CA 1.282 62.502 61.300 -0.132 0.000 1.392 17 I CB -0.435 37.518 38.000 -0.078 0.000 1.065 17 I HN 0.662 nan 8.210 nan 0.000 0.424 18 L N -0.163 120.915 121.223 -0.242 0.000 2.187 18 L HA -0.225 4.118 4.340 0.004 0.000 0.213 18 L C 2.131 178.705 176.870 -0.494 0.000 1.100 18 L CA 1.336 55.939 54.840 -0.394 0.000 0.765 18 L CB -0.681 41.100 42.059 -0.462 0.000 0.904 18 L HN 0.332 nan 8.230 nan 0.000 0.437 19 E N -0.775 119.231 120.200 -0.323 0.000 2.481 19 E HA -0.089 4.263 4.350 0.004 0.000 0.195 19 E C 1.602 178.034 176.600 -0.280 0.000 1.047 19 E CA 1.029 57.288 56.400 -0.234 0.000 0.867 19 E CB 0.191 29.911 29.700 0.034 0.000 0.858 19 E HN 0.519 nan 8.360 nan 0.000 0.513 20 T N -1.632 112.660 114.554 -0.436 0.000 3.144 20 T HA 0.220 4.573 4.350 0.004 0.000 0.249 20 T C 0.782 175.295 174.700 -0.313 0.000 1.089 20 T CA -0.245 61.532 62.100 -0.537 0.000 0.989 20 T CB -0.138 68.372 68.868 -0.597 0.000 0.992 20 T HN -0.089 nan 8.240 nan 0.000 0.540 21 I N 2.026 122.413 120.570 -0.305 0.000 2.720 21 I HA 0.474 4.647 4.170 0.004 0.000 0.287 21 I C 1.484 177.490 176.117 -0.186 0.000 1.090 21 I CA 0.541 61.700 61.300 -0.236 0.000 1.384 21 I CB 0.208 38.019 38.000 -0.315 0.000 1.420 21 I HN 0.577 nan 8.210 nan 0.000 0.575 22 G N 3.144 111.881 108.800 -0.105 0.000 2.750 22 G HA2 0.032 3.995 3.960 0.004 0.000 0.228 22 G HA3 0.032 3.995 3.960 0.004 0.000 0.228 22 G C 0.595 175.472 174.900 -0.039 0.000 1.367 22 G CA -0.237 44.825 45.100 -0.062 0.000 0.871 22 G HN 1.705 nan 8.290 nan 0.000 0.560 23 G N -1.649 107.147 108.800 -0.008 0.000 2.249 23 G HA2 0.168 4.130 3.960 0.004 0.000 0.273 23 G HA3 0.168 4.130 3.960 0.004 0.000 0.273 23 G C 0.950 175.832 174.900 -0.031 0.000 1.036 23 G CA 1.673 46.771 45.100 -0.003 0.000 0.824 23 G HN 2.807 nan 8.290 nan 0.000 0.504 24 T N -0.763 113.768 114.554 -0.039 0.000 2.898 24 T HA 0.568 4.920 4.350 0.004 0.000 0.301 24 T C -1.540 173.039 174.700 -0.202 0.000 1.049 24 T CA -0.826 61.207 62.100 -0.111 0.000 1.095 24 T CB 1.997 70.818 68.868 -0.078 0.000 0.976 24 T HN 0.271 nan 8.240 nan 0.000 0.539 25 P HA 0.276 nan 4.420 nan 0.000 0.276 25 P C -1.052 176.069 177.300 -0.298 0.000 1.230 25 P CA -0.685 62.167 63.100 -0.414 0.000 0.776 25 P CB 0.729 31.986 31.700 -0.739 0.000 0.888 26 L N 5.254 126.366 121.223 -0.186 0.000 2.276 26 L HA 0.333 4.675 4.340 0.004 0.000 0.286 26 L C -0.732 176.071 176.870 -0.111 0.000 1.024 26 L CA -0.499 54.267 54.840 -0.124 0.000 0.826 26 L CB 1.116 43.128 42.059 -0.079 0.000 1.211 26 L HN 0.103 nan 8.230 nan 0.000 0.422 27 V N 4.284 124.137 119.914 -0.101 0.000 2.555 27 V HA 0.431 4.553 4.120 0.004 0.000 0.302 27 V C -0.019 176.045 176.094 -0.051 0.000 1.038 27 V CA -0.966 61.295 62.300 -0.064 0.000 0.887 27 V CB 1.769 33.559 31.823 -0.054 0.000 0.991 27 V HN 0.654 nan 8.190 nan 0.000 0.434 28 E N 3.718 123.892 120.200 -0.042 0.000 2.360 28 E HA 0.360 4.713 4.350 0.004 0.000 0.269 28 E C -0.840 175.618 176.600 -0.237 0.000 1.022 28 E CA -0.213 56.102 56.400 -0.141 0.000 0.887 28 E CB 1.111 30.739 29.700 -0.121 0.000 0.990 28 E HN 0.445 nan 8.360 nan 0.000 0.426 29 L N 3.122 124.163 121.223 -0.304 0.000 2.379 29 L HA 0.243 4.586 4.340 0.004 0.000 0.269 29 L C 0.869 177.440 176.870 -0.497 0.000 1.084 29 L CA -0.352 54.354 54.840 -0.224 0.000 0.802 29 L CB 0.685 42.689 42.059 -0.091 0.000 1.175 29 L HN 0.699 nan 8.230 nan 0.000 0.448 30 H N 1.258 120.359 119.070 0.052 0.000 1.837 30 H HA 0.059 4.617 4.556 0.004 0.000 0.168 30 H C 1.617 176.973 175.328 0.048 0.000 0.966 30 H CA 0.734 56.808 56.048 0.043 0.000 1.037 30 H CB -0.101 29.684 29.762 0.038 0.000 1.008 30 H HN 0.770 nan 8.280 nan 0.000 0.340 31 G N 1.722 110.647 108.800 0.208 0.000 2.513 31 G HA2 -0.255 3.708 3.960 0.004 0.000 0.219 31 G HA3 -0.255 3.708 3.960 0.004 0.000 0.219 31 G C 1.534 176.484 174.900 0.084 0.000 1.160 31 G CA 2.494 47.681 45.100 0.145 0.000 0.767 31 G HN 0.354 nan 8.290 nan 0.000 0.571 32 V N -0.412 119.575 119.914 0.121 0.000 3.573 32 V HA 0.162 4.284 4.120 0.004 0.000 0.270 32 V C 2.085 178.214 176.094 0.059 0.000 1.221 32 V CA 1.855 64.213 62.300 0.097 0.000 1.163 32 V CB -0.679 31.224 31.823 0.134 0.000 0.847 32 V HN 0.433 nan 8.190 nan 0.000 0.468 33 T N -2.946 111.638 114.554 0.051 0.000 3.069 33 T HA 0.252 4.604 4.350 0.004 0.000 0.252 33 T C 0.620 175.356 174.700 0.060 0.000 1.053 33 T CA -0.003 62.122 62.100 0.042 0.000 0.964 33 T CB -0.365 68.511 68.868 0.013 0.000 1.005 33 T HN 0.596 nan 8.240 nan 0.000 0.532 34 E N 2.494 122.725 120.200 0.052 0.000 1.972 34 E HA 0.122 4.475 4.350 0.004 0.000 0.292 34 E C -0.504 176.122 176.600 0.043 0.000 1.193 34 E CA -0.206 56.214 56.400 0.033 0.000 1.228 34 E CB -0.053 29.644 29.700 -0.004 0.000 1.167 34 E HN 0.448 nan 8.360 nan 0.000 0.479 35 H N 0.569 119.627 119.070 -0.021 0.000 2.679 35 H HA 0.181 4.739 4.556 0.004 0.000 0.360 35 H C -2.129 173.191 175.328 -0.013 0.000 1.105 35 H CA -2.356 53.679 56.048 -0.023 0.000 1.196 35 H CB 2.122 31.871 29.762 -0.021 0.000 1.636 35 H HN 0.013 nan 8.280 nan 0.000 0.531 36 P HA -0.144 nan 4.420 nan 0.000 0.218 36 P C 1.180 178.554 177.300 0.124 0.000 1.152 36 P CA 1.408 64.493 63.100 -0.026 0.000 0.857 36 P CB 0.194 31.818 31.700 -0.126 0.000 0.787 37 R N -1.153 119.541 120.500 0.323 0.000 2.313 37 R HA 0.145 4.487 4.340 0.004 0.000 0.199 37 R C 0.388 176.745 176.300 0.096 0.000 0.958 37 R CA 0.066 56.270 56.100 0.172 0.000 1.047 37 R CB -0.185 30.194 30.300 0.132 0.000 0.955 37 R HN 0.241 nan 8.270 nan 0.000 0.481 38 I N 3.246 123.880 120.570 0.105 0.000 2.339 38 I HA 0.116 4.289 4.170 0.004 0.000 0.290 38 I C -0.057 176.088 176.117 0.048 0.000 0.994 38 I CA -0.873 60.461 61.300 0.057 0.000 1.191 38 I CB 1.384 39.416 38.000 0.052 0.000 1.343 38 I HN -0.079 nan 8.210 nan 0.000 0.458 39 K N 5.785 126.205 120.400 0.033 0.000 2.202 39 K HA 0.227 4.549 4.320 0.004 0.000 0.264 39 K C 0.291 176.906 176.600 0.025 0.000 1.010 39 K CA -0.568 55.735 56.287 0.027 0.000 0.940 39 K CB 0.871 33.384 32.500 0.022 0.000 0.983 39 K HN 0.348 nan 8.250 nan 0.000 0.475 40 K N 1.012 121.427 120.400 0.024 0.000 2.209 40 K HA -0.082 4.241 4.320 0.004 0.000 0.204 40 K C 1.986 178.600 176.600 0.023 0.000 1.048 40 K CA 1.654 57.956 56.287 0.026 0.000 0.940 40 K CB -0.667 31.847 32.500 0.023 0.000 0.729 40 K HN 0.855 nan 8.250 nan 0.000 0.451 41 G N 0.464 109.274 108.800 0.017 0.000 2.394 41 G HA2 -0.190 3.773 3.960 0.004 0.000 0.214 41 G HA3 -0.190 3.773 3.960 0.004 0.000 0.214 41 G C 0.512 175.418 174.900 0.009 0.000 1.176 41 G CA 0.744 45.852 45.100 0.013 0.000 0.786 41 G HN 0.403 nan 8.290 nan 0.000 0.533 42 T N 1.266 115.825 114.554 0.008 0.000 2.905 42 T HA 0.169 4.521 4.350 0.004 0.000 0.299 42 T C 0.217 174.914 174.700 -0.005 0.000 1.024 42 T CA -0.041 62.060 62.100 0.003 0.000 1.151 42 T CB 0.024 68.895 68.868 0.005 0.000 0.987 42 T HN 0.268 nan 8.240 nan 0.000 0.535 43 R N 4.766 125.259 120.500 -0.012 0.000 2.255 43 R HA 0.479 4.821 4.340 0.004 0.000 0.326 43 R C -0.433 175.845 176.300 -0.037 0.000 0.986 43 R CA -0.564 55.520 56.100 -0.027 0.000 0.847 43 R CB 1.087 31.372 30.300 -0.025 0.000 1.111 43 R HN 0.630 nan 8.270 nan 0.000 0.452 44 I N 5.613 126.147 120.570 -0.060 0.000 2.359 44 I HA 0.281 4.454 4.170 0.004 0.000 0.284 44 I C -0.352 175.720 176.117 -0.076 0.000 1.018 44 I CA -0.413 60.853 61.300 -0.056 0.000 1.173 44 I CB 0.839 38.809 38.000 -0.051 0.000 1.326 44 I HN 0.334 nan 8.210 nan 0.000 0.462 45 L N 6.917 128.109 121.223 -0.051 0.000 2.334 45 L HA 0.763 5.105 4.340 0.004 0.000 0.273 45 L C -0.372 176.478 176.870 -0.034 0.000 1.013 45 L CA -1.230 53.578 54.840 -0.052 0.000 0.816 45 L CB 1.965 43.996 42.059 -0.047 0.000 1.278 45 L HN 0.291 nan 8.230 nan 0.000 0.431 46 V N -0.617 119.275 119.914 -0.037 0.000 2.604 46 V HA 0.518 4.640 4.120 0.004 0.000 0.305 46 V C -0.533 175.529 176.094 -0.053 0.000 1.043 46 V CA -0.891 61.395 62.300 -0.023 0.000 0.888 46 V CB 1.596 33.422 31.823 0.004 0.000 0.995 46 V HN 0.755 nan 8.190 nan 0.000 0.429 47 K N 4.548 124.920 120.400 -0.046 0.000 2.281 47 K HA 0.557 4.879 4.320 0.004 0.000 0.272 47 K C -0.770 175.768 176.600 -0.102 0.000 1.048 47 K CA -0.643 55.597 56.287 -0.078 0.000 0.898 47 K CB 0.865 33.346 32.500 -0.033 0.000 1.128 47 K HN 0.849 nan 8.250 nan 0.000 0.460 48 L N 5.201 126.291 121.223 -0.222 0.000 2.385 48 L HA 0.137 4.480 4.340 0.004 0.000 0.285 48 L C 0.903 177.625 176.870 -0.246 0.000 1.125 48 L CA -0.369 54.265 54.840 -0.344 0.000 0.890 48 L CB 0.554 42.261 42.059 -0.586 0.000 1.251 48 L HN 0.619 nan 8.230 nan 0.000 0.445 49 E N 1.999 122.149 120.200 -0.083 0.000 2.511 49 E HA -0.123 4.230 4.350 0.004 0.000 0.196 49 E C 1.183 177.860 176.600 0.128 0.000 1.066 49 E CA 0.567 56.992 56.400 0.043 0.000 0.871 49 E CB 0.083 29.841 29.700 0.097 0.000 0.863 49 E HN 0.746 nan 8.360 nan 0.000 0.520 50 Y N -2.831 117.599 120.300 0.217 0.000 2.502 50 Y HA 0.185 4.738 4.550 0.005 0.000 0.295 50 Y C 1.325 177.288 175.900 0.104 0.000 1.193 50 Y CA -0.335 57.850 58.100 0.142 0.000 1.295 50 Y CB -0.780 37.746 38.460 0.109 0.000 1.059 50 Y HN -0.187 nan 8.280 nan 0.000 0.514 51 F N 1.149 121.053 119.950 -0.077 0.000 2.780 51 F HA 0.112 4.641 4.527 0.004 0.000 0.299 51 F C 0.660 176.443 175.800 -0.029 0.000 1.146 51 F CA -0.565 57.408 58.000 -0.045 0.000 1.428 51 F CB -0.707 38.218 39.000 -0.125 0.000 1.115 51 F HN 0.089 nan 8.300 nan 0.000 0.583 52 N N 1.976 120.748 118.700 0.121 0.000 2.340 52 N HA -0.025 4.718 4.740 0.004 0.000 0.236 52 N C -1.375 174.138 175.510 0.004 0.000 1.296 52 N CA -0.739 52.334 53.050 0.038 0.000 0.896 52 N CB 0.221 38.733 38.487 0.041 0.000 1.127 52 N HN -0.136 nan 8.380 nan 0.000 0.442 53 P HA -0.185 nan 4.420 nan 0.000 0.218 53 P C 0.272 177.575 177.300 0.006 0.000 1.146 53 P CA 1.644 64.720 63.100 -0.040 0.000 0.813 53 P CB 0.273 31.931 31.700 -0.069 0.000 0.778 54 M N -1.103 118.508 119.600 0.018 0.000 2.685 54 M HA 0.173 4.655 4.480 0.004 0.000 0.355 54 M C 0.311 176.639 176.300 0.046 0.000 1.197 54 M CA -0.495 54.829 55.300 0.040 0.000 0.947 54 M CB -0.751 31.861 32.600 0.020 0.000 1.346 54 M HN -0.188 nan 8.290 nan 0.000 0.516 55 S N 0.529 116.268 115.700 0.064 0.000 3.641 55 S HA -0.113 4.359 4.470 0.004 0.000 0.346 55 S C 0.288 174.986 174.600 0.163 0.000 1.074 55 S CA 0.923 59.199 58.200 0.126 0.000 1.026 55 S CB -1.788 61.457 63.200 0.074 0.000 0.908 55 S HN 0.773 nan 8.310 nan 0.000 0.479 56 S N -1.492 114.289 115.700 0.135 0.000 2.552 56 S HA 0.593 5.066 4.470 0.004 0.000 0.272 56 S C 0.487 175.160 174.600 0.121 0.000 1.150 56 S CA -0.124 58.160 58.200 0.141 0.000 0.849 56 S CB 1.443 64.704 63.200 0.101 0.000 1.113 56 S HN 0.754 nan 8.310 nan 0.000 0.458 57 V N 2.659 122.654 119.914 0.135 0.000 2.720 57 V HA -0.047 4.075 4.120 0.004 0.000 0.256 57 V C 1.920 178.094 176.094 0.133 0.000 1.082 57 V CA 1.860 64.248 62.300 0.145 0.000 1.101 57 V CB -0.768 31.153 31.823 0.163 0.000 0.693 57 V HN 0.823 nan 8.190 nan 0.000 0.479 58 K N 0.147 120.606 120.400 0.098 0.000 2.283 58 K HA -0.111 4.211 4.320 0.004 0.000 0.202 58 K C 1.643 178.275 176.600 0.053 0.000 1.048 58 K CA 1.242 57.570 56.287 0.069 0.000 0.948 58 K CB -0.635 31.889 32.500 0.041 0.000 0.742 58 K HN 0.537 nan 8.250 nan 0.000 0.458 59 D N 0.676 121.104 120.400 0.047 0.000 2.182 59 D HA -0.142 4.500 4.640 0.004 0.000 0.201 59 D C 1.938 178.283 176.300 0.075 0.000 0.986 59 D CA 0.939 54.961 54.000 0.037 0.000 0.847 59 D CB -0.032 40.771 40.800 0.005 0.000 0.942 59 D HN 0.211 nan 8.370 nan 0.000 0.467 60 R N 0.161 120.695 120.500 0.056 0.000 2.081 60 R HA -0.054 4.288 4.340 0.004 0.000 0.235 60 R C 2.361 178.700 176.300 0.065 0.000 1.131 60 R CA 0.749 56.881 56.100 0.053 0.000 0.960 60 R CB -0.332 29.930 30.300 -0.062 0.000 0.856 60 R HN 0.106 nan 8.270 nan 0.000 0.436 61 V N 0.060 119.986 119.914 0.020 0.000 2.283 61 V HA -0.116 4.006 4.120 0.004 0.000 0.243 61 V C 2.408 178.525 176.094 0.039 0.000 1.039 61 V CA 2.108 64.413 62.300 0.008 0.000 1.016 61 V CB -1.003 30.831 31.823 0.018 0.000 0.650 61 V HN 0.532 nan 8.190 nan 0.000 0.449 62 G N -0.551 108.287 108.800 0.063 0.000 2.442 62 G HA2 -0.322 3.640 3.960 0.004 0.000 0.219 62 G HA3 -0.322 3.640 3.960 0.004 0.000 0.219 62 G C 1.543 176.524 174.900 0.135 0.000 1.141 62 G CA 1.144 46.291 45.100 0.079 0.000 0.763 62 G HN 0.479 nan 8.290 nan 0.000 0.554 63 F N 2.206 122.188 119.950 0.052 0.000 2.060 63 F HA -0.049 4.480 4.527 0.004 0.000 0.295 63 F C 2.253 178.145 175.800 0.154 0.000 1.120 63 F CA 1.759 59.824 58.000 0.107 0.000 1.205 63 F CB -0.648 38.360 39.000 0.014 0.000 0.986 63 F HN 0.180 nan 8.300 nan 0.000 0.470 64 N N 0.816 119.309 118.700 -0.346 0.000 2.166 64 N HA -0.173 4.570 4.740 0.004 0.000 0.186 64 N C 1.923 177.311 175.510 -0.203 0.000 1.019 64 N CA 1.805 54.631 53.050 -0.374 0.000 0.856 64 N CB -0.406 38.022 38.487 -0.098 0.000 0.993 64 N HN 0.494 nan 8.380 nan 0.000 0.426 65 I N -0.642 119.876 120.570 -0.087 0.000 2.142 65 I HA -0.263 3.909 4.170 0.004 0.000 0.240 65 I C 1.925 178.013 176.117 -0.048 0.000 1.078 65 I CA 0.894 62.199 61.300 0.007 0.000 1.343 65 I CB -0.284 37.770 38.000 0.089 0.000 1.046 65 I HN 0.005 nan 8.210 nan 0.000 0.405 66 V N -0.014 119.847 119.914 -0.088 0.000 2.358 66 V HA -0.311 3.812 4.120 0.004 0.000 0.246 66 V C 2.264 178.066 176.094 -0.487 0.000 1.047 66 V CA 1.836 63.974 62.300 -0.270 0.000 1.035 66 V CB -0.816 30.950 31.823 -0.094 0.000 0.658 66 V HN 0.378 nan 8.190 nan 0.000 0.452 67 Y N 1.020 120.966 120.300 -0.589 0.000 2.145 67 Y HA -0.278 4.275 4.550 0.004 0.000 0.286 67 Y C 2.663 178.304 175.900 -0.431 0.000 1.145 67 Y CA 2.213 59.947 58.100 -0.609 0.000 1.148 67 Y CB -0.400 37.608 38.460 -0.754 0.000 0.981 67 Y HN 0.211 nan 8.280 nan 0.000 0.507 68 Q N 0.009 119.587 119.800 -0.371 0.000 2.119 68 Q HA -0.071 4.272 4.340 0.004 0.000 0.201 68 Q C 2.376 178.170 176.000 -0.344 0.000 0.972 68 Q CA 1.723 57.326 55.803 -0.333 0.000 0.847 68 Q CB -0.651 27.986 28.738 -0.168 0.000 0.903 68 Q HN 0.548 nan 8.270 nan 0.000 0.433 69 A N -0.241 122.341 122.820 -0.397 0.000 1.930 69 A HA -0.099 4.224 4.320 0.004 0.000 0.217 69 A C 2.011 179.275 177.584 -0.532 0.000 1.175 69 A CA 1.106 52.835 52.037 -0.513 0.000 0.627 69 A CB -0.546 17.832 19.000 -1.037 0.000 0.815 69 A HN 0.417 nan 8.150 nan 0.000 0.443 70 I N -1.252 118.970 120.570 -0.581 0.000 2.439 70 I HA -0.173 3.999 4.170 0.004 0.000 0.251 70 I C 2.433 178.326 176.117 -0.373 0.000 1.139 70 I CA 1.332 62.337 61.300 -0.491 0.000 1.438 70 I CB -0.127 37.535 38.000 -0.563 0.000 1.085 70 I HN 0.235 nan 8.210 nan 0.000 0.427 71 K N 0.667 120.810 120.400 -0.428 0.000 2.116 71 K HA -0.114 4.208 4.320 0.004 0.000 0.203 71 K C 1.438 177.899 176.600 -0.233 0.000 1.052 71 K CA 1.112 57.189 56.287 -0.351 0.000 0.952 71 K CB 0.142 32.368 32.500 -0.456 0.000 0.729 71 K HN 0.165 nan 8.250 nan 0.000 0.446 72 D N -1.362 118.903 120.400 -0.226 0.000 2.289 72 D HA 0.064 4.707 4.640 0.004 0.000 0.207 72 D C 0.966 177.187 176.300 -0.133 0.000 0.966 72 D CA 1.127 55.036 54.000 -0.152 0.000 0.868 72 D CB 0.676 41.399 40.800 -0.128 0.000 0.943 72 D HN 0.384 nan 8.370 nan 0.000 0.514 73 G N 0.886 109.583 108.800 -0.171 0.000 2.159 73 G HA2 -0.321 3.641 3.960 0.004 0.000 0.227 73 G HA3 -0.321 3.641 3.960 0.004 0.000 0.227 73 G C 1.174 175.992 174.900 -0.136 0.000 0.986 73 G CA 0.116 45.134 45.100 -0.136 0.000 0.651 73 G HN 0.289 nan 8.290 nan 0.000 0.523 74 R N -1.145 119.248 120.500 -0.178 0.000 2.193 74 R HA 0.253 4.596 4.340 0.004 0.000 0.213 74 R C 0.774 176.925 176.300 -0.249 0.000 1.055 74 R CA 0.895 56.919 56.100 -0.126 0.000 0.995 74 R CB 0.064 30.343 30.300 -0.036 0.000 0.893 74 R HN 0.381 nan 8.270 nan 0.000 0.459 75 L N 0.941 121.884 121.223 -0.466 0.000 2.333 75 L HA 0.394 4.737 4.340 0.004 0.000 0.280 75 L C -1.098 175.581 176.870 -0.318 0.000 1.004 75 L CA -0.152 54.350 54.840 -0.562 0.000 0.820 75 L CB 1.433 42.874 42.059 -1.030 0.000 1.247 75 L HN -0.192 nan 8.230 nan 0.000 0.416 76 K N 4.300 124.633 120.400 -0.111 0.000 2.533 76 K HA 0.547 4.869 4.320 0.004 0.000 0.272 76 K C -2.729 174.028 176.600 0.261 0.000 0.985 76 K CA -1.988 54.343 56.287 0.073 0.000 0.876 76 K CB 2.179 34.687 32.500 0.012 0.000 1.452 76 K HN 0.292 nan 8.250 nan 0.000 0.439 77 P HA -0.068 nan 4.420 nan 0.000 0.261 77 P C 0.422 177.767 177.300 0.075 0.000 1.173 77 P CA 1.374 64.523 63.100 0.082 0.000 0.760 77 P CB 0.326 32.027 31.700 0.001 0.000 0.783 78 G N 1.975 110.814 108.800 0.064 0.000 2.259 78 G HA2 -0.217 3.746 3.960 0.004 0.000 0.217 78 G HA3 -0.217 3.746 3.960 0.004 0.000 0.217 78 G C 0.209 175.152 174.900 0.071 0.000 1.001 78 G CA -0.274 44.852 45.100 0.044 0.000 0.627 78 G HN 0.443 nan 8.290 nan 0.000 0.501 79 M N 0.609 120.298 119.600 0.150 0.000 2.267 79 M HA 0.650 5.133 4.480 0.004 0.000 0.303 79 M C 0.191 176.631 176.300 0.233 0.000 1.164 79 M CA -0.002 55.378 55.300 0.135 0.000 1.060 79 M CB 1.093 33.760 32.600 0.111 0.000 1.455 79 M HN 0.204 nan 8.290 nan 0.000 0.483 80 E N 0.627 120.954 120.200 0.213 0.000 2.343 80 E HA 0.542 4.894 4.350 0.004 0.000 0.270 80 E C -1.426 175.388 176.600 0.356 0.000 0.895 80 E CA -0.689 55.893 56.400 0.303 0.000 0.767 80 E CB 2.718 32.602 29.700 0.307 0.000 1.248 80 E HN 0.483 nan 8.360 nan 0.000 0.440 81 I N 2.493 123.240 120.570 0.296 0.000 2.532 81 I HA 0.430 4.602 4.170 0.004 0.000 0.292 81 I C -0.061 176.153 176.117 0.163 0.000 1.014 81 I CA -0.359 61.097 61.300 0.261 0.000 1.340 81 I CB 0.831 38.962 38.000 0.218 0.000 1.422 81 I HN 0.365 nan 8.210 nan 0.000 0.528 82 I N 4.156 124.754 120.570 0.047 0.000 2.994 82 I HA 0.539 4.712 4.170 0.004 0.000 0.306 82 I C -1.548 174.506 176.117 -0.104 0.000 1.195 82 I CA -0.340 60.900 61.300 -0.099 0.000 1.001 82 I CB 2.377 40.167 38.000 -0.350 0.000 1.244 82 I HN 0.650 nan 8.210 nan 0.000 0.437 83 E N 3.008 123.151 120.200 -0.095 0.000 2.649 83 E HA 0.214 4.567 4.350 0.004 0.000 0.308 83 E C -1.642 174.936 176.600 -0.036 0.000 1.017 83 E CA -0.479 55.883 56.400 -0.064 0.000 0.848 83 E CB 1.312 30.989 29.700 -0.039 0.000 1.240 83 E HN 0.492 nan 8.360 nan 0.000 0.421 84 S N 2.910 118.601 115.700 -0.015 0.000 2.411 84 S HA 0.714 5.186 4.470 0.004 0.000 0.294 84 S C -0.384 174.246 174.600 0.049 0.000 1.115 84 S CA 0.100 58.304 58.200 0.007 0.000 1.071 84 S CB 1.111 64.314 63.200 0.005 0.000 0.967 84 S HN 0.558 nan 8.310 nan 0.000 0.488 85 T N 1.042 115.621 114.554 0.042 0.000 3.047 85 T HA 0.489 4.841 4.350 0.004 0.000 0.340 85 T C 0.086 174.812 174.700 0.043 0.000 1.421 85 T CA -0.110 62.027 62.100 0.062 0.000 1.090 85 T CB 1.099 69.996 68.868 0.048 0.000 1.292 85 T HN 0.936 nan 8.240 nan 0.000 0.480 86 S N 1.868 117.598 115.700 0.051 0.000 2.730 86 S HA 0.496 4.969 4.470 0.004 0.000 0.244 86 S C 0.984 175.603 174.600 0.032 0.000 1.022 86 S CA 0.075 58.297 58.200 0.036 0.000 1.014 86 S CB 0.499 63.720 63.200 0.035 0.000 0.963 86 S HN 1.000 nan 8.310 nan 0.000 0.540 87 G N 2.043 110.867 108.800 0.040 0.000 2.849 87 G HA2 0.355 4.318 3.960 0.004 0.000 0.174 87 G HA3 0.355 4.318 3.960 0.004 0.000 0.174 87 G C 0.390 175.299 174.900 0.015 0.000 1.370 87 G CA -0.708 44.413 45.100 0.035 0.000 1.040 87 G HN 0.333 nan 8.290 nan 0.000 0.582 88 N N -0.921 117.790 118.700 0.019 0.000 2.331 88 N HA -0.051 4.691 4.740 0.004 0.000 0.180 88 N C 2.195 177.704 175.510 -0.002 0.000 1.019 88 N CA 1.182 54.237 53.050 0.009 0.000 0.881 88 N CB 0.068 38.575 38.487 0.033 0.000 0.972 88 N HN 0.334 nan 8.380 nan 0.000 0.435 89 T N -0.214 114.340 114.554 -0.000 0.000 2.746 89 T HA -0.108 4.245 4.350 0.004 0.000 0.267 89 T C 2.018 176.708 174.700 -0.017 0.000 1.039 89 T CA 1.362 63.455 62.100 -0.011 0.000 1.142 89 T CB -0.660 68.193 68.868 -0.026 0.000 0.866 89 T HN 0.432 nan 8.240 nan 0.000 0.444 90 G N 1.174 109.967 108.800 -0.011 0.000 2.440 90 G HA2 -0.170 3.793 3.960 0.004 0.000 0.218 90 G HA3 -0.170 3.793 3.960 0.004 0.000 0.218 90 G C 1.528 176.397 174.900 -0.052 0.000 1.154 90 G CA 0.612 45.702 45.100 -0.015 0.000 0.767 90 G HN 0.497 nan 8.290 nan 0.000 0.552 91 I N 1.319 121.849 120.570 -0.065 0.000 2.226 91 I HA -0.171 4.001 4.170 0.004 0.000 0.245 91 I C 3.300 179.280 176.117 -0.228 0.000 1.100 91 I CA 0.941 62.154 61.300 -0.145 0.000 1.374 91 I CB -0.214 37.740 38.000 -0.076 0.000 1.057 91 I HN 0.250 nan 8.210 nan 0.000 0.413 92 A N 0.899 123.650 122.820 -0.116 0.000 1.908 92 A HA -0.179 4.144 4.320 0.004 0.000 0.218 92 A C 2.289 179.831 177.584 -0.069 0.000 1.181 92 A CA 1.508 53.496 52.037 -0.083 0.000 0.627 92 A CB -0.864 18.129 19.000 -0.013 0.000 0.818 92 A HN 0.392 nan 8.150 nan 0.000 0.445 93 L N -0.957 120.240 121.223 -0.043 0.000 2.093 93 L HA -0.220 4.123 4.340 0.004 0.000 0.208 93 L C 2.687 179.544 176.870 -0.023 0.000 1.085 93 L CA 1.083 55.928 54.840 0.008 0.000 0.755 93 L CB -0.640 41.435 42.059 0.028 0.000 0.904 93 L HN 0.489 nan 8.230 nan 0.000 0.435 94 C N -0.762 118.457 119.300 -0.136 0.000 2.429 94 C HA -0.196 4.267 4.460 0.004 0.000 0.277 94 C C 2.875 177.677 174.990 -0.313 0.000 1.262 94 C CA 0.877 59.779 59.018 -0.193 0.000 1.733 94 C CB -0.723 26.834 27.740 -0.306 0.000 2.010 94 C HN 0.556 nan 8.230 nan 0.000 0.483 95 Q N 0.770 120.248 119.800 -0.536 0.000 2.050 95 Q HA -0.156 4.187 4.340 0.004 0.000 0.202 95 Q C 2.339 178.309 176.000 -0.050 0.000 0.980 95 Q CA 1.841 57.417 55.803 -0.377 0.000 0.840 95 Q CB -0.239 28.296 28.738 -0.338 0.000 0.898 95 Q HN 0.659 nan 8.270 nan 0.000 0.424 96 A N 0.417 123.260 122.820 0.038 0.000 1.877 96 A HA -0.111 4.212 4.320 0.004 0.000 0.216 96 A C 2.290 180.067 177.584 0.322 0.000 1.186 96 A CA 1.642 53.813 52.037 0.223 0.000 0.620 96 A CB -1.449 17.770 19.000 0.365 0.000 0.822 96 A HN 0.601 nan 8.150 nan 0.000 0.443 97 G N -0.402 108.556 108.800 0.264 0.000 2.469 97 G HA2 -0.070 3.892 3.960 0.004 0.000 0.219 97 G HA3 -0.070 3.892 3.960 0.004 0.000 0.219 97 G C 1.764 176.830 174.900 0.276 0.000 1.150 97 G CA 1.772 47.061 45.100 0.316 0.000 0.763 97 G HN 0.838 nan 8.290 nan 0.000 0.561 98 A N 0.053 122.991 122.820 0.198 0.000 1.865 98 A HA 0.016 4.339 4.320 0.004 0.000 0.217 98 A C 2.649 180.311 177.584 0.129 0.000 1.191 98 A CA 2.155 54.302 52.037 0.184 0.000 0.623 98 A CB -0.805 18.352 19.000 0.262 0.000 0.826 98 A HN 0.299 nan 8.150 nan 0.000 0.444 99 V N -1.416 118.536 119.914 0.062 0.000 2.307 99 V HA -0.206 3.917 4.120 0.004 0.000 0.245 99 V C 2.255 178.337 176.094 -0.020 0.000 1.045 99 V CA 1.950 64.217 62.300 -0.055 0.000 1.024 99 V CB -0.998 30.682 31.823 -0.238 0.000 0.651 99 V HN 0.531 nan 8.190 nan 0.000 0.449 100 F N 0.948 121.003 119.950 0.175 0.000 2.604 100 F HA 0.297 4.827 4.527 0.004 0.000 0.298 100 F C 1.818 177.713 175.800 0.159 0.000 1.131 100 F CA 0.751 58.883 58.000 0.221 0.000 1.457 100 F CB -0.865 38.334 39.000 0.333 0.000 1.095 100 F HN 0.315 nan 8.300 nan 0.000 0.574 101 G N -0.013 108.945 108.800 0.264 0.000 2.341 101 G HA2 -0.297 3.666 3.960 0.004 0.000 0.278 101 G HA3 -0.297 3.666 3.960 0.004 0.000 0.278 101 G C -0.701 174.156 174.900 -0.070 0.000 1.111 101 G CA -0.459 44.684 45.100 0.072 0.000 0.982 101 G HN 0.333 nan 8.290 nan 0.000 0.502 102 Y N -1.095 119.294 120.300 0.149 0.000 2.406 102 Y HA 0.596 5.148 4.550 0.004 0.000 0.340 102 Y C 0.732 176.705 175.900 0.121 0.000 0.975 102 Y CA -1.136 57.036 58.100 0.121 0.000 1.056 102 Y CB 1.508 40.037 38.460 0.115 0.000 1.210 102 Y HN 0.324 nan 8.280 nan 0.000 0.448 103 R N 1.761 122.418 120.500 0.262 0.000 2.537 103 R HA 0.483 4.826 4.340 0.004 0.000 0.280 103 R C -1.246 175.187 176.300 0.222 0.000 1.058 103 R CA -0.012 56.209 56.100 0.202 0.000 1.057 103 R CB 0.398 30.798 30.300 0.167 0.000 0.973 103 R HN 0.483 nan 8.270 nan 0.000 0.438 104 V N 4.212 124.232 119.914 0.176 0.000 2.680 104 V HA 0.378 4.500 4.120 0.004 0.000 0.309 104 V C -0.522 175.639 176.094 0.113 0.000 1.052 104 V CA -0.963 61.426 62.300 0.148 0.000 0.908 104 V CB 2.161 34.057 31.823 0.120 0.000 1.001 104 V HN 0.825 nan 8.190 nan 0.000 0.431 105 N N 4.050 122.797 118.700 0.078 0.000 2.448 105 N HA 0.527 5.269 4.740 0.004 0.000 0.279 105 N C -1.554 173.949 175.510 -0.010 0.000 1.025 105 N CA -0.454 52.613 53.050 0.028 0.000 0.898 105 N CB 2.488 40.966 38.487 -0.015 0.000 1.303 105 N HN 0.385 nan 8.380 nan 0.000 0.495 106 I N 1.465 122.036 120.570 0.002 0.000 2.406 106 I HA 0.440 4.613 4.170 0.004 0.000 0.290 106 I C 0.183 176.294 176.117 -0.009 0.000 0.999 106 I CA -0.941 60.356 61.300 -0.005 0.000 1.124 106 I CB 1.221 39.229 38.000 0.012 0.000 1.289 106 I HN 0.384 nan 8.210 nan 0.000 0.441 107 A N 8.764 131.572 122.820 -0.020 0.000 2.292 107 A HA 0.951 5.273 4.320 0.004 0.000 0.319 107 A C -0.241 177.344 177.584 0.001 0.000 1.206 107 A CA -0.475 51.553 52.037 -0.016 0.000 0.835 107 A CB 1.206 20.185 19.000 -0.035 0.000 1.164 107 A HN 0.828 nan 8.150 nan 0.000 0.505 108 M N 1.224 120.828 119.600 0.006 0.000 2.562 108 M HA 0.542 5.024 4.480 0.004 0.000 0.281 108 M C -3.181 173.126 176.300 0.011 0.000 1.195 108 M CA -1.850 53.458 55.300 0.014 0.000 0.888 108 M CB 1.702 34.313 32.600 0.019 0.000 1.731 108 M HN 0.188 nan 8.290 nan 0.000 0.493 109 P HA 0.046 nan 4.420 nan 0.000 0.264 109 P C 0.562 177.868 177.300 0.010 0.000 1.183 109 P CA 0.419 63.525 63.100 0.010 0.000 0.763 109 P CB 0.874 32.581 31.700 0.012 0.000 0.807 110 S N 2.323 118.028 115.700 0.008 0.000 2.359 110 S HA -0.233 4.239 4.470 0.004 0.000 0.222 110 S C 1.657 176.262 174.600 0.008 0.000 1.038 110 S CA 2.255 60.460 58.200 0.008 0.000 1.051 110 S CB -2.130 61.074 63.200 0.007 0.000 0.944 110 S HN 0.575 nan 8.310 nan 0.000 0.433 111 T N 0.488 115.046 114.554 0.007 0.000 3.139 111 T HA 0.192 4.545 4.350 0.004 0.000 0.267 111 T C 0.462 175.167 174.700 0.007 0.000 1.164 111 T CA 0.707 62.811 62.100 0.007 0.000 1.075 111 T CB -1.026 67.846 68.868 0.007 0.000 0.904 111 T HN 0.728 nan 8.240 nan 0.000 0.540 112 M N -1.630 117.975 119.600 0.008 0.000 2.619 112 M HA 0.751 5.234 4.480 0.004 0.000 0.297 112 M C -0.010 176.294 176.300 0.007 0.000 1.229 112 M CA -0.810 54.495 55.300 0.008 0.000 0.860 112 M CB 1.702 34.309 32.600 0.012 0.000 1.741 112 M HN -0.166 nan 8.290 nan 0.000 0.462 113 S N -0.000 115.701 115.700 0.002 0.000 3.405 113 S HA -0.103 4.370 4.470 0.004 0.000 0.373 113 S C 0.802 175.399 174.600 -0.005 0.000 0.939 113 S CA 0.620 58.816 58.200 -0.006 0.000 1.295 113 S CB -1.516 61.681 63.200 -0.006 0.000 0.919 113 S HN 1.570 nan 8.310 nan 0.000 0.535 114 V N -0.674 119.237 119.914 -0.005 0.000 3.078 114 V HA 0.018 4.141 4.120 0.004 0.000 0.265 114 V C 1.361 177.454 176.094 -0.002 0.000 1.122 114 V CA 2.165 64.464 62.300 -0.002 0.000 1.141 114 V CB -0.075 31.747 31.823 -0.002 0.000 0.735 114 V HN 0.694 nan 8.190 nan 0.000 0.498 115 E N -1.069 119.126 120.200 -0.009 0.000 2.601 115 E HA 0.232 4.584 4.350 0.004 0.000 0.219 115 E C 2.036 178.634 176.600 -0.003 0.000 0.964 115 E CA -0.266 56.130 56.400 -0.007 0.000 1.050 115 E CB 0.325 30.016 29.700 -0.015 0.000 1.068 115 E HN 0.485 nan 8.360 nan 0.000 0.496 116 R N 0.626 121.121 120.500 -0.010 0.000 2.090 116 R HA -0.073 4.269 4.340 0.004 0.000 0.228 116 R C 2.124 178.436 176.300 0.021 0.000 1.110 116 R CA 1.142 57.238 56.100 -0.006 0.000 0.973 116 R CB 0.120 30.407 30.300 -0.022 0.000 0.869 116 R HN 0.155 nan 8.270 nan 0.000 0.440 117 Q N 0.249 120.059 119.800 0.016 0.000 2.045 117 Q HA -0.248 4.094 4.340 0.004 0.000 0.206 117 Q C 2.126 178.149 176.000 0.037 0.000 0.991 117 Q CA 2.123 57.941 55.803 0.026 0.000 0.851 117 Q CB -0.045 28.703 28.738 0.017 0.000 0.911 117 Q HN 0.302 nan 8.270 nan 0.000 0.418 118 M N -0.028 119.588 119.600 0.026 0.000 2.117 118 M HA -0.184 4.299 4.480 0.004 0.000 0.262 118 M C 1.861 178.187 176.300 0.043 0.000 1.065 118 M CA 1.411 56.725 55.300 0.024 0.000 1.114 118 M CB -0.045 32.558 32.600 0.006 0.000 1.361 118 M HN 0.257 nan 8.290 nan 0.000 0.408 119 I N 0.202 120.807 120.570 0.057 0.000 2.163 119 I HA -0.382 3.790 4.170 0.004 0.000 0.243 119 I C 2.471 178.725 176.117 0.229 0.000 1.085 119 I CA 1.611 62.979 61.300 0.113 0.000 1.347 119 I CB -0.399 37.672 38.000 0.119 0.000 1.044 119 I HN 0.426 nan 8.210 nan 0.000 0.408 120 M N 0.029 119.736 119.600 0.179 0.000 2.117 120 M HA -0.214 4.268 4.480 0.004 0.000 0.262 120 M C 2.229 178.643 176.300 0.189 0.000 1.065 120 M CA 1.785 57.204 55.300 0.198 0.000 1.114 120 M CB -0.470 32.188 32.600 0.097 0.000 1.361 120 M HN 0.114 nan 8.290 nan 0.000 0.408 121 K N 0.350 120.818 120.400 0.113 0.000 2.211 121 K HA -0.051 4.272 4.320 0.004 0.000 0.203 121 K C 2.079 178.720 176.600 0.069 0.000 1.050 121 K CA 1.130 57.466 56.287 0.082 0.000 0.945 121 K CB -0.204 32.325 32.500 0.047 0.000 0.732 121 K HN 0.287 nan 8.250 nan 0.000 0.451 122 A N 0.989 123.838 122.820 0.049 0.000 1.877 122 A HA -0.141 4.182 4.320 0.004 0.000 0.216 122 A C 1.727 179.255 177.584 -0.094 0.000 1.186 122 A CA 1.258 53.258 52.037 -0.062 0.000 0.620 122 A CB -0.717 18.191 19.000 -0.154 0.000 0.822 122 A HN 0.230 nan 8.150 nan 0.000 0.443 123 F N -0.151 119.808 119.950 0.014 0.000 2.722 123 F HA 0.232 4.762 4.527 0.004 0.000 0.298 123 F C 1.827 177.647 175.800 0.032 0.000 1.175 123 F CA 0.967 58.981 58.000 0.023 0.000 1.462 123 F CB -0.248 38.770 39.000 0.030 0.000 1.111 123 F HN 0.408 nan 8.300 nan 0.000 0.592 124 G N 0.304 109.202 108.800 0.162 0.000 2.171 124 G HA2 -0.085 3.877 3.960 0.004 0.000 0.238 124 G HA3 -0.085 3.877 3.960 0.004 0.000 0.238 124 G C 0.162 175.139 174.900 0.128 0.000 1.039 124 G CA -0.186 44.984 45.100 0.117 0.000 0.759 124 G HN 0.640 nan 8.290 nan 0.000 0.501 125 A N -0.418 122.487 122.820 0.140 0.000 2.354 125 A HA 0.700 5.023 4.320 0.004 0.000 0.269 125 A C 0.425 178.061 177.584 0.087 0.000 1.109 125 A CA 0.124 52.230 52.037 0.115 0.000 0.800 125 A CB 0.692 19.757 19.000 0.109 0.000 1.045 125 A HN 0.709 nan 8.150 nan 0.000 0.489 126 E N 2.312 122.561 120.200 0.081 0.000 2.052 126 E HA 0.310 4.662 4.350 0.004 0.000 0.283 126 E C -0.702 175.927 176.600 0.049 0.000 1.071 126 E CA -0.158 56.282 56.400 0.066 0.000 0.851 126 E CB 0.093 29.839 29.700 0.077 0.000 1.066 126 E HN 0.482 nan 8.360 nan 0.000 0.396 127 L N 5.974 127.222 121.223 0.042 0.000 2.367 127 L HA 0.272 4.615 4.340 0.004 0.000 0.275 127 L C 0.173 177.055 176.870 0.020 0.000 1.129 127 L CA -0.110 54.748 54.840 0.030 0.000 0.839 127 L CB 0.605 42.682 42.059 0.030 0.000 1.133 127 L HN 0.687 nan 8.230 nan 0.000 0.453 128 I N 5.478 126.054 120.570 0.009 0.000 2.460 128 I HA 0.242 4.415 4.170 0.004 0.000 0.277 128 I C -0.146 175.973 176.117 0.002 0.000 1.057 128 I CA -0.288 61.013 61.300 0.002 0.000 1.179 128 I CB 0.874 38.863 38.000 -0.018 0.000 1.329 128 I HN 0.317 nan 8.210 nan 0.000 0.478 129 L N 6.242 127.469 121.223 0.007 0.000 2.283 129 L HA 0.312 4.655 4.340 0.004 0.000 0.287 129 L C 0.923 177.796 176.870 0.005 0.000 1.073 129 L CA -0.258 54.587 54.840 0.007 0.000 0.822 129 L CB 0.559 42.624 42.059 0.010 0.000 1.186 129 L HN 0.579 nan 8.230 nan 0.000 0.436 130 T N -0.858 113.698 114.554 0.003 0.000 2.884 130 T HA 0.249 4.602 4.350 0.004 0.000 0.277 130 T C 0.041 174.743 174.700 0.003 0.000 0.976 130 T CA -0.906 61.195 62.100 0.002 0.000 0.956 130 T CB 1.333 70.200 68.868 -0.001 0.000 1.113 130 T HN 0.519 nan 8.240 nan 0.000 0.554 131 E N -0.183 120.018 120.200 0.002 0.000 2.415 131 E HA 0.251 4.603 4.350 0.004 0.000 0.263 131 E C 1.492 178.094 176.600 0.004 0.000 0.995 131 E CA 0.187 56.589 56.400 0.003 0.000 0.915 131 E CB 0.146 29.847 29.700 0.002 0.000 0.951 131 E HN 0.799 nan 8.360 nan 0.000 0.449 132 G N 4.970 113.772 108.800 0.004 0.000 2.545 132 G HA2 -0.369 3.593 3.960 0.004 0.000 0.217 132 G HA3 -0.369 3.593 3.960 0.004 0.000 0.217 132 G C 1.145 176.048 174.900 0.004 0.000 1.218 132 G CA 1.315 46.418 45.100 0.005 0.000 0.787 132 G HN 0.728 nan 8.290 nan 0.000 0.571 133 K N 0.526 120.928 120.400 0.003 0.000 2.442 133 K HA 0.153 4.475 4.320 0.004 0.000 0.198 133 K C 2.226 178.827 176.600 0.002 0.000 1.044 133 K CA 1.643 57.932 56.287 0.002 0.000 0.948 133 K CB -0.224 32.277 32.500 0.002 0.000 0.762 133 K HN 0.390 nan 8.250 nan 0.000 0.472 134 K N 1.793 122.194 120.400 0.001 0.000 2.186 134 K HA 0.162 4.485 4.320 0.004 0.000 0.202 134 K C 1.247 177.848 176.600 0.001 0.000 1.052 134 K CA 1.109 57.395 56.287 -0.000 0.000 0.965 134 K CB -1.102 31.397 32.500 -0.001 0.000 0.746 134 K HN 0.607 nan 8.250 nan 0.000 0.457 135 G N -0.557 108.246 108.800 0.005 0.000 2.598 135 G HA2 -0.253 3.710 3.960 0.004 0.000 0.244 135 G HA3 -0.253 3.710 3.960 0.004 0.000 0.244 135 G C 0.878 175.785 174.900 0.012 0.000 1.302 135 G CA 0.523 45.628 45.100 0.009 0.000 0.903 135 G HN 0.687 nan 8.290 nan 0.000 0.575 136 M N 1.181 120.794 119.600 0.020 0.000 2.149 136 M HA 0.054 4.537 4.480 0.004 0.000 0.261 136 M C 0.018 176.325 176.300 0.012 0.000 1.064 136 M CA 2.766 58.083 55.300 0.028 0.000 1.102 136 M CB -1.425 31.205 32.600 0.051 0.000 1.369 136 M HN 0.341 nan 8.290 nan 0.000 0.408 137 P HA -0.021 nan 4.420 nan 0.000 0.218 137 P C 1.399 178.690 177.300 -0.015 0.000 1.149 137 P CA 1.736 64.826 63.100 -0.015 0.000 0.817 137 P CB -0.395 31.294 31.700 -0.018 0.000 0.785 138 G N -0.006 108.790 108.800 -0.007 0.000 2.408 138 G HA2 -0.187 3.776 3.960 0.004 0.000 0.217 138 G HA3 -0.187 3.776 3.960 0.004 0.000 0.217 138 G C 1.600 176.495 174.900 -0.009 0.000 1.150 138 G CA 0.805 45.900 45.100 -0.008 0.000 0.776 138 G HN 0.294 nan 8.290 nan 0.000 0.542 139 A N 0.669 123.486 122.820 -0.005 0.000 1.897 139 A HA 0.136 4.459 4.320 0.004 0.000 0.215 139 A C 2.298 179.871 177.584 -0.018 0.000 1.181 139 A CA 1.056 53.088 52.037 -0.008 0.000 0.620 139 A CB -0.331 18.670 19.000 0.002 0.000 0.821 139 A HN 0.313 nan 8.150 nan 0.000 0.443 140 I N -0.082 120.479 120.570 -0.015 0.000 2.286 140 I HA -0.209 3.964 4.170 0.004 0.000 0.248 140 I C 2.277 178.374 176.117 -0.034 0.000 1.115 140 I CA 2.090 63.374 61.300 -0.025 0.000 1.392 140 I CB -0.464 37.519 38.000 -0.028 0.000 1.065 140 I HN 0.614 nan 8.210 nan 0.000 0.418 141 E N 0.457 120.640 120.200 -0.029 0.000 2.106 141 E HA -0.305 4.047 4.350 0.004 0.000 0.192 141 E C 1.964 178.549 176.600 -0.025 0.000 0.984 141 E CA 1.259 57.643 56.400 -0.027 0.000 0.806 141 E CB 0.057 29.744 29.700 -0.021 0.000 0.750 141 E HN 0.353 nan 8.360 nan 0.000 0.458 142 E N 0.025 120.210 120.200 -0.026 0.000 2.072 142 E HA -0.117 4.235 4.350 0.004 0.000 0.191 142 E C 1.948 178.520 176.600 -0.047 0.000 0.985 142 E CA 1.075 57.459 56.400 -0.027 0.000 0.801 142 E CB -0.123 29.562 29.700 -0.025 0.000 0.750 142 E HN 0.151 nan 8.360 nan 0.000 0.452 143 V N 1.077 120.951 119.914 -0.066 0.000 2.261 143 V HA -0.308 3.815 4.120 0.004 0.000 0.246 143 V C 2.015 178.062 176.094 -0.079 0.000 1.047 143 V CA 2.269 64.504 62.300 -0.108 0.000 1.015 143 V CB -0.809 30.952 31.823 -0.104 0.000 0.642 143 V HN 0.350 nan 8.190 nan 0.000 0.446 144 N N -0.222 118.449 118.700 -0.048 0.000 2.104 144 N HA -0.259 4.483 4.740 0.004 0.000 0.190 144 N C 1.958 177.464 175.510 -0.005 0.000 1.024 144 N CA 1.517 54.551 53.050 -0.026 0.000 0.853 144 N CB -0.183 38.288 38.487 -0.027 0.000 1.008 144 N HN 0.478 nan 8.380 nan 0.000 0.424 145 K N 0.935 121.331 120.400 -0.007 0.000 2.057 145 K HA -0.107 4.215 4.320 0.004 0.000 0.207 145 K C 1.944 178.566 176.600 0.037 0.000 1.049 145 K CA 1.109 57.403 56.287 0.011 0.000 0.931 145 K CB 0.039 32.543 32.500 0.006 0.000 0.714 145 K HN 0.151 nan 8.250 nan 0.000 0.440 146 M N 1.037 120.655 119.600 0.031 0.000 2.132 146 M HA -0.105 4.377 4.480 0.004 0.000 0.263 146 M C 2.200 178.641 176.300 0.234 0.000 1.065 146 M CA 1.510 56.873 55.300 0.105 0.000 1.122 146 M CB -0.331 32.264 32.600 -0.007 0.000 1.365 146 M HN 0.266 nan 8.290 nan 0.000 0.411 147 I N -0.876 119.793 120.570 0.166 0.000 2.546 147 I HA -0.195 3.977 4.170 0.004 0.000 0.255 147 I C 2.213 178.414 176.117 0.141 0.000 1.163 147 I CA 1.433 62.887 61.300 0.256 0.000 1.457 147 I CB -0.695 37.395 38.000 0.149 0.000 1.092 147 I HN 0.220 nan 8.210 nan 0.000 0.434 148 K N 1.834 122.285 120.400 0.085 0.000 2.103 148 K HA -0.070 4.252 4.320 0.004 0.000 0.204 148 K C 1.764 178.395 176.600 0.051 0.000 1.052 148 K CA 1.502 57.821 56.287 0.053 0.000 0.945 148 K CB -0.242 32.276 32.500 0.031 0.000 0.722 148 K HN 0.422 nan 8.250 nan 0.000 0.443 149 E N 0.071 120.309 120.200 0.064 0.000 2.371 149 E HA 0.027 4.379 4.350 0.004 0.000 0.194 149 E C 0.027 176.656 176.600 0.049 0.000 1.012 149 E CA 0.247 56.678 56.400 0.052 0.000 0.860 149 E CB 0.176 29.909 29.700 0.055 0.000 0.811 149 E HN 0.338 nan 8.360 nan 0.000 0.502 150 N N 1.779 120.521 118.700 0.071 0.000 2.735 150 N HA 0.146 4.888 4.740 0.004 0.000 0.312 150 N C -2.671 172.836 175.510 -0.004 0.000 1.843 150 N CA -1.026 52.033 53.050 0.014 0.000 0.945 150 N CB 1.073 39.548 38.487 -0.019 0.000 1.299 150 N HN 0.085 nan 8.380 nan 0.000 0.489 151 P HA -0.034 nan 4.420 nan 0.000 0.263 151 P C 1.002 178.296 177.300 -0.011 0.000 1.175 151 P CA 1.025 64.134 63.100 0.015 0.000 0.761 151 P CB 0.687 32.395 31.700 0.013 0.000 0.794 152 G N 2.525 111.328 108.800 0.005 0.000 2.189 152 G HA2 -0.346 3.617 3.960 0.004 0.000 0.267 152 G HA3 -0.346 3.617 3.960 0.004 0.000 0.267 152 G C 0.990 175.866 174.900 -0.040 0.000 0.975 152 G CA 0.804 45.902 45.100 -0.004 0.000 0.644 152 G HN 0.665 nan 8.290 nan 0.000 0.537 153 K N -1.031 119.296 120.400 -0.122 0.000 2.211 153 K HA 0.237 4.559 4.320 0.004 0.000 0.201 153 K C 0.339 176.758 176.600 -0.302 0.000 1.052 153 K CA 0.301 56.417 56.287 -0.285 0.000 0.973 153 K CB 0.114 32.292 32.500 -0.536 0.000 0.766 153 K HN 0.354 nan 8.250 nan 0.000 0.466 154 Y N -0.581 119.757 120.300 0.064 0.000 2.457 154 Y HA 0.337 4.890 4.550 0.004 0.000 0.333 154 Y C -0.708 175.259 175.900 0.112 0.000 1.119 154 Y CA -1.460 56.686 58.100 0.078 0.000 1.143 154 Y CB 1.065 39.547 38.460 0.037 0.000 1.230 154 Y HN -0.091 nan 8.280 nan 0.000 0.469 155 F N 2.302 122.355 119.950 0.173 0.000 2.403 155 F HA 0.624 5.153 4.527 0.004 0.000 0.355 155 F C -1.205 174.620 175.800 0.042 0.000 1.119 155 F CA -1.315 56.715 58.000 0.049 0.000 1.007 155 F CB 0.475 39.452 39.000 -0.038 0.000 1.194 155 F HN 0.170 nan 8.300 nan 0.000 0.443 156 V N 8.109 127.664 119.914 -0.597 0.000 2.455 156 V HA 0.304 4.426 4.120 0.004 0.000 0.273 156 V C 1.165 176.754 176.094 -0.842 0.000 1.045 156 V CA 0.466 62.457 62.300 -0.515 0.000 0.976 156 V CB 0.488 32.143 31.823 -0.280 0.000 0.993 156 V HN 1.031 nan 8.190 nan 0.000 0.475 157 A N 4.894 127.404 122.820 -0.515 0.000 1.877 157 A HA -0.146 4.176 4.320 0.004 0.000 0.216 157 A C 1.408 178.850 177.584 -0.237 0.000 1.186 157 A CA 1.565 53.394 52.037 -0.348 0.000 0.620 157 A CB -0.703 18.228 19.000 -0.116 0.000 0.822 157 A HN 1.328 nan 8.150 nan 0.000 0.443 158 N N -0.672 117.938 118.700 -0.150 0.000 2.671 158 N HA -0.242 4.500 4.740 0.004 0.000 0.261 158 N C 0.680 176.187 175.510 -0.005 0.000 1.053 158 N CA 1.100 54.121 53.050 -0.047 0.000 0.732 158 N CB -1.518 36.924 38.487 -0.076 0.000 0.887 158 N HN 0.798 nan 8.380 nan 0.000 0.546 159 Q N -1.074 118.710 119.800 -0.027 0.000 2.234 159 Q HA -0.164 4.179 4.340 0.004 0.000 0.206 159 Q C 1.057 176.960 176.000 -0.162 0.000 0.980 159 Q CA 1.562 57.291 55.803 -0.122 0.000 0.869 159 Q CB -0.327 28.271 28.738 -0.234 0.000 0.912 159 Q HN 0.591 nan 8.270 nan 0.000 0.436 160 F N 0.488 120.491 119.950 0.089 0.000 2.615 160 F HA 0.237 4.767 4.527 0.004 0.000 0.297 160 F C 1.832 177.707 175.800 0.124 0.000 1.124 160 F CA 0.894 58.978 58.000 0.141 0.000 1.451 160 F CB 0.524 39.683 39.000 0.264 0.000 1.103 160 F HN 0.268 nan 8.300 nan 0.000 0.569 161 G N -1.435 107.495 108.800 0.217 0.000 3.829 161 G HA2 0.010 3.973 3.960 0.004 0.000 0.279 161 G HA3 0.010 3.973 3.960 0.004 0.000 0.279 161 G C -0.287 174.660 174.900 0.080 0.000 1.008 161 G CA -0.233 44.955 45.100 0.147 0.000 0.840 161 G HN -0.012 nan 8.290 nan 0.000 0.474 162 N N 1.347 120.079 118.700 0.053 0.000 2.414 162 N HA 0.285 5.027 4.740 0.004 0.000 0.256 162 N C -1.736 173.790 175.510 0.027 0.000 1.029 162 N CA -1.874 51.192 53.050 0.027 0.000 0.948 162 N CB 2.414 40.904 38.487 0.006 0.000 1.102 162 N HN -0.176 nan 8.380 nan 0.000 0.496 163 P HA -0.059 nan 4.420 nan 0.000 0.221 163 P C 0.226 177.517 177.300 -0.015 0.000 1.145 163 P CA 0.948 64.056 63.100 0.013 0.000 0.795 163 P CB 0.400 32.110 31.700 0.016 0.000 0.775 164 D N -1.671 118.723 120.400 -0.010 0.000 2.348 164 D HA -0.103 4.539 4.640 0.004 0.000 0.216 164 D C 1.689 177.965 176.300 -0.040 0.000 0.970 164 D CA 0.537 54.519 54.000 -0.030 0.000 0.889 164 D CB -0.509 40.282 40.800 -0.016 0.000 0.912 164 D HN 0.178 nan 8.370 nan 0.000 0.524 165 N N 0.851 119.539 118.700 -0.019 0.000 2.083 165 N HA -0.114 4.629 4.740 0.004 0.000 0.190 165 N C 1.516 177.033 175.510 0.011 0.000 1.047 165 N CA 1.492 54.539 53.050 -0.004 0.000 0.845 165 N CB -0.294 38.200 38.487 0.012 0.000 1.025 165 N HN -0.055 nan 8.380 nan 0.000 0.428 166 T N 1.207 115.771 114.554 0.016 0.000 2.665 166 T HA -0.097 4.256 4.350 0.004 0.000 0.268 166 T C 1.921 176.509 174.700 -0.187 0.000 1.035 166 T CA 1.808 63.909 62.100 0.001 0.000 1.151 166 T CB -0.680 68.178 68.868 -0.017 0.000 0.862 166 T HN 0.464 nan 8.240 nan 0.000 0.438 167 A N 1.370 124.019 122.820 -0.286 0.000 1.978 167 A HA 0.135 4.458 4.320 0.004 0.000 0.220 167 A C 2.632 179.956 177.584 -0.432 0.000 1.170 167 A CA 1.775 53.472 52.037 -0.567 0.000 0.636 167 A CB -1.009 17.832 19.000 -0.265 0.000 0.810 167 A HN 0.535 nan 8.150 nan 0.000 0.448 168 A N -1.292 121.404 122.820 -0.206 0.000 1.972 168 A HA -0.171 4.151 4.320 0.004 0.000 0.219 168 A C 1.792 179.304 177.584 -0.120 0.000 1.169 168 A CA 1.357 53.337 52.037 -0.095 0.000 0.635 168 A CB -0.792 18.093 19.000 -0.193 0.000 0.810 168 A HN 0.651 nan 8.150 nan 0.000 0.446 169 H N -1.137 117.931 119.070 -0.003 0.000 2.543 169 H HA 0.042 4.600 4.556 0.004 0.000 0.269 169 H C 1.146 176.534 175.328 0.099 0.000 1.005 169 H CA 0.622 56.703 56.048 0.056 0.000 1.146 169 H CB -0.274 29.503 29.762 0.025 0.000 1.353 169 H HN 0.788 nan 8.280 nan 0.000 0.595 170 H N -1.127 117.949 119.070 0.009 0.000 2.462 170 H HA -0.094 4.465 4.556 0.004 0.000 0.292 170 H C 1.343 176.594 175.328 -0.128 0.000 1.049 170 H CA 0.480 56.458 56.048 -0.116 0.000 1.334 170 H CB 0.396 30.014 29.762 -0.241 0.000 1.404 170 H HN 0.285 nan 8.280 nan 0.000 0.544 171 Y N 0.541 120.933 120.300 0.153 0.000 2.184 171 Y HA -0.186 4.366 4.550 0.004 0.000 0.290 171 Y C 2.800 178.766 175.900 0.110 0.000 1.129 171 Y CA 1.285 59.450 58.100 0.108 0.000 1.144 171 Y CB -0.563 37.939 38.460 0.071 0.000 0.995 171 Y HN 0.086 nan 8.280 nan 0.000 0.513 172 T N 0.125 114.852 114.554 0.288 0.000 2.665 172 T HA -0.300 4.053 4.350 0.004 0.000 0.268 172 T C 2.220 177.029 174.700 0.182 0.000 1.035 172 T CA 1.554 63.796 62.100 0.236 0.000 1.151 172 T CB -0.780 68.288 68.868 0.334 0.000 0.862 172 T HN 0.439 nan 8.240 nan 0.000 0.438 173 A N 1.982 124.904 122.820 0.170 0.000 1.865 173 A HA -0.204 4.118 4.320 0.004 0.000 0.217 173 A C 2.187 179.857 177.584 0.144 0.000 1.191 173 A CA 2.219 54.330 52.037 0.124 0.000 0.623 173 A CB -1.068 17.973 19.000 0.069 0.000 0.826 173 A HN 0.539 nan 8.150 nan 0.000 0.444 174 N N -0.171 118.605 118.700 0.127 0.000 2.104 174 N HA -0.194 4.548 4.740 0.004 0.000 0.190 174 N C 1.622 177.255 175.510 0.204 0.000 1.024 174 N CA 2.091 55.233 53.050 0.154 0.000 0.853 174 N CB -0.283 38.272 38.487 0.113 0.000 1.008 174 N HN 0.664 nan 8.380 nan 0.000 0.424 175 E N -0.251 120.052 120.200 0.173 0.000 2.077 175 E HA -0.122 4.230 4.350 0.004 0.000 0.193 175 E C 2.030 178.696 176.600 0.110 0.000 0.989 175 E CA 1.160 57.638 56.400 0.130 0.000 0.800 175 E CB -0.098 29.666 29.700 0.106 0.000 0.746 175 E HN 0.467 nan 8.360 nan 0.000 0.452 176 I N 0.553 121.199 120.570 0.128 0.000 2.226 176 I HA -0.260 3.913 4.170 0.004 0.000 0.245 176 I C 2.389 178.588 176.117 0.137 0.000 1.100 176 I CA 0.994 62.359 61.300 0.108 0.000 1.374 176 I CB -0.371 37.700 38.000 0.119 0.000 1.057 176 I HN 0.392 nan 8.210 nan 0.000 0.413 177 W N 2.314 123.621 121.300 0.011 0.000 2.354 177 W HA -0.208 4.455 4.660 0.004 0.000 0.315 177 W C 2.388 178.911 176.519 0.006 0.000 1.206 177 W CA 1.514 58.862 57.345 0.006 0.000 1.290 177 W CB -0.074 29.388 29.460 0.003 0.000 1.152 177 W HN 0.115 nan 8.180 nan 0.000 0.489 178 E N 0.786 121.032 120.200 0.077 0.000 2.031 178 E HA -0.212 4.140 4.350 0.004 0.000 0.193 178 E C 1.540 178.085 176.600 -0.092 0.000 0.994 178 E CA 1.740 58.121 56.400 -0.031 0.000 0.800 178 E CB -0.936 28.806 29.700 0.071 0.000 0.752 178 E HN 0.275 nan 8.360 nan 0.000 0.447 179 D N 0.035 120.410 120.400 -0.041 0.000 2.158 179 D HA -0.123 4.520 4.640 0.004 0.000 0.197 179 D C 1.858 178.102 176.300 -0.094 0.000 0.995 179 D CA 1.957 55.923 54.000 -0.056 0.000 0.846 179 D CB -0.415 40.364 40.800 -0.035 0.000 0.941 179 D HN 0.325 nan 8.370 nan 0.000 0.456 180 T N -2.478 111.997 114.554 -0.130 0.000 3.144 180 T HA 0.071 4.423 4.350 0.004 0.000 0.249 180 T C 0.431 174.977 174.700 -0.257 0.000 1.089 180 T CA 0.390 62.395 62.100 -0.159 0.000 0.989 180 T CB 0.073 68.861 68.868 -0.134 0.000 0.992 180 T HN -0.050 nan 8.240 nan 0.000 0.540 181 D N 0.901 121.112 120.400 -0.314 0.000 2.751 181 D HA -0.145 4.497 4.640 0.004 0.000 0.233 181 D C 1.221 177.161 176.300 -0.600 0.000 1.149 181 D CA 1.501 55.278 54.000 -0.371 0.000 0.682 181 D CB -1.506 39.166 40.800 -0.214 0.000 1.068 181 D HN 0.883 nan 8.370 nan 0.000 0.429 182 G N -0.795 107.351 108.800 -1.090 0.000 2.179 182 G HA2 -0.374 3.589 3.960 0.004 0.000 0.260 182 G HA3 -0.374 3.589 3.960 0.004 0.000 0.260 182 G C 0.931 175.398 174.900 -0.723 0.000 0.977 182 G CA 0.535 44.622 45.100 -1.689 0.000 0.641 182 G HN 0.462 nan 8.290 nan 0.000 0.533 183 E N -0.160 119.800 120.200 -0.401 0.000 2.208 183 E HA 0.058 4.411 4.350 0.004 0.000 0.193 183 E C 1.824 178.377 176.600 -0.078 0.000 0.988 183 E CA 0.598 56.892 56.400 -0.177 0.000 0.828 183 E CB -0.274 29.345 29.700 -0.135 0.000 0.763 183 E HN 0.745 nan 8.360 nan 0.000 0.478 184 V N 2.736 122.613 119.914 -0.062 0.000 2.726 184 V HA -0.162 3.961 4.120 0.004 0.000 0.304 184 V C 0.579 176.715 176.094 0.071 0.000 1.115 184 V CA 1.010 63.327 62.300 0.029 0.000 1.264 184 V CB 0.412 32.291 31.823 0.093 0.000 0.867 184 V HN 0.104 nan 8.190 nan 0.000 0.498 185 D N 5.214 125.644 120.400 0.051 0.000 2.514 185 D HA 0.302 4.944 4.640 0.004 0.000 0.249 185 D C 0.178 176.511 176.300 0.055 0.000 1.036 185 D CA 0.620 54.654 54.000 0.056 0.000 0.911 185 D CB 0.848 41.669 40.800 0.035 0.000 1.145 185 D HN 0.528 nan 8.370 nan 0.000 0.495 186 I N 1.245 121.842 120.570 0.045 0.000 2.619 186 I HA 0.269 4.442 4.170 0.004 0.000 0.292 186 I C -1.025 175.116 176.117 0.039 0.000 1.100 186 I CA -0.883 60.442 61.300 0.041 0.000 1.043 186 I CB 3.282 41.299 38.000 0.029 0.000 1.239 186 I HN -0.389 nan 8.210 nan 0.000 0.420 187 V N 6.151 126.090 119.914 0.042 0.000 2.487 187 V HA 0.456 4.578 4.120 0.004 0.000 0.298 187 V C -0.310 175.802 176.094 0.030 0.000 1.028 187 V CA -0.695 61.627 62.300 0.037 0.000 0.860 187 V CB 2.118 33.968 31.823 0.044 0.000 0.991 187 V HN 0.403 nan 8.190 nan 0.000 0.427 188 V N 3.413 123.341 119.914 0.022 0.000 2.417 188 V HA 0.733 4.855 4.120 0.004 0.000 0.291 188 V C 0.016 176.119 176.094 0.014 0.000 1.024 188 V CA -0.270 62.042 62.300 0.019 0.000 0.861 188 V CB 1.730 33.562 31.823 0.015 0.000 0.985 188 V HN 0.870 nan 8.190 nan 0.000 0.436 189 S N 3.497 119.205 115.700 0.014 0.000 2.677 189 S HA 0.732 5.205 4.470 0.004 0.000 0.283 189 S C -0.289 174.314 174.600 0.004 0.000 1.159 189 S CA -0.143 58.060 58.200 0.004 0.000 1.001 189 S CB 1.347 64.540 63.200 -0.012 0.000 1.032 189 S HN 1.278 nan 8.310 nan 0.000 0.487 190 A N 4.045 126.866 122.820 0.001 0.000 2.450 190 A HA 0.573 4.896 4.320 0.004 0.000 0.255 190 A C -0.059 177.519 177.584 -0.010 0.000 1.096 190 A CA -0.268 51.765 52.037 -0.006 0.000 0.778 190 A CB 0.154 19.155 19.000 0.002 0.000 1.031 190 A HN 0.892 nan 8.150 nan 0.000 0.494 191 V N 3.419 123.319 119.914 -0.023 0.000 2.407 191 V HA 0.523 4.645 4.120 0.004 0.000 0.278 191 V C 1.178 177.256 176.094 -0.027 0.000 1.037 191 V CA 0.587 62.872 62.300 -0.025 0.000 0.900 191 V CB 0.921 32.717 31.823 -0.046 0.000 0.983 191 V HN 1.125 nan 8.190 nan 0.000 0.459 192 G N 2.939 111.736 108.800 -0.005 0.000 2.613 192 G HA2 0.044 4.006 3.960 0.004 0.000 0.218 192 G HA3 0.044 4.006 3.960 0.004 0.000 0.218 192 G C 1.225 176.171 174.900 0.077 0.000 1.508 192 G CA 0.914 46.031 45.100 0.029 0.000 0.788 192 G HN 0.676 nan 8.290 nan 0.000 0.603 193 T N -1.716 112.803 114.554 -0.057 0.000 3.044 193 T HA 0.206 4.559 4.350 0.004 0.000 0.250 193 T C 1.562 176.301 174.700 0.064 0.000 1.081 193 T CA 1.455 63.489 62.100 -0.110 0.000 1.040 193 T CB 0.050 68.661 68.868 -0.428 0.000 0.962 193 T HN 1.550 nan 8.240 nan 0.000 0.506 194 S N -0.782 114.949 115.700 0.051 0.000 2.857 194 S HA -0.206 4.267 4.470 0.004 0.000 0.268 194 S C 1.764 176.410 174.600 0.077 0.000 1.297 194 S CA 1.157 59.430 58.200 0.121 0.000 1.280 194 S CB -2.382 61.011 63.200 0.322 0.000 1.562 194 S HN 1.057 nan 8.310 nan 0.000 0.661 195 G N 1.308 110.129 108.800 0.035 0.000 2.440 195 G HA2 -0.076 3.886 3.960 0.004 0.000 0.218 195 G HA3 -0.076 3.886 3.960 0.004 0.000 0.218 195 G C 1.285 176.155 174.900 -0.050 0.000 1.154 195 G CA 1.786 46.930 45.100 0.073 0.000 0.767 195 G HN 0.745 nan 8.290 nan 0.000 0.552 196 T N 0.318 114.647 114.554 -0.375 0.000 2.668 196 T HA -0.112 4.241 4.350 0.004 0.000 0.262 196 T C 2.347 176.883 174.700 -0.272 0.000 1.045 196 T CA 1.157 62.804 62.100 -0.755 0.000 1.152 196 T CB -0.614 67.912 68.868 -0.569 0.000 0.864 196 T HN 0.032 nan 8.240 nan 0.000 0.419 197 V N 1.056 120.901 119.914 -0.115 0.000 2.332 197 V HA -0.143 3.980 4.120 0.004 0.000 0.248 197 V C 2.190 178.272 176.094 -0.021 0.000 1.055 197 V CA 1.687 63.972 62.300 -0.024 0.000 1.038 197 V CB -0.448 31.410 31.823 0.059 0.000 0.651 197 V HN 0.484 nan 8.190 nan 0.000 0.450 198 I N -0.127 120.429 120.570 -0.023 0.000 2.480 198 I HA 0.023 4.195 4.170 0.004 0.000 0.251 198 I C 2.533 178.552 176.117 -0.163 0.000 1.124 198 I CA 1.200 62.441 61.300 -0.098 0.000 1.444 198 I CB -0.811 37.156 38.000 -0.055 0.000 1.098 198 I HN 0.381 nan 8.210 nan 0.000 0.428 199 G N 0.496 109.271 108.800 -0.043 0.000 2.422 199 G HA2 -0.167 3.795 3.960 0.004 0.000 0.218 199 G HA3 -0.167 3.795 3.960 0.004 0.000 0.218 199 G C 1.696 176.661 174.900 0.108 0.000 1.146 199 G CA 0.812 45.945 45.100 0.055 0.000 0.769 199 G HN 0.221 nan 8.290 nan 0.000 0.547 200 V N 1.288 121.225 119.914 0.040 0.000 2.323 200 V HA -0.043 4.080 4.120 0.004 0.000 0.244 200 V C 3.299 179.370 176.094 -0.039 0.000 1.041 200 V CA 1.882 64.201 62.300 0.033 0.000 1.025 200 V CB -0.662 31.175 31.823 0.024 0.000 0.656 200 V HN 0.460 nan 8.190 nan 0.000 0.451 201 A N -0.285 122.485 122.820 -0.084 0.000 1.883 201 A HA -0.266 4.056 4.320 0.004 0.000 0.217 201 A C 2.118 179.562 177.584 -0.234 0.000 1.186 201 A CA 2.028 54.011 52.037 -0.090 0.000 0.624 201 A CB -0.523 18.465 19.000 -0.020 0.000 0.822 201 A HN 0.632 nan 8.150 nan 0.000 0.444 202 E N -0.633 119.242 120.200 -0.541 0.000 2.033 202 E HA -0.281 4.072 4.350 0.004 0.000 0.199 202 E C 2.168 178.575 176.600 -0.322 0.000 1.011 202 E CA 1.731 57.750 56.400 -0.635 0.000 0.815 202 E CB -0.165 29.212 29.700 -0.539 0.000 0.755 202 E HN 0.491 nan 8.360 nan 0.000 0.451 203 K N 1.145 121.362 120.400 -0.305 0.000 2.025 203 K HA -0.091 4.232 4.320 0.004 0.000 0.207 203 K C 2.034 178.484 176.600 -0.250 0.000 1.049 203 K CA 1.061 57.152 56.287 -0.326 0.000 0.933 203 K CB -0.372 31.957 32.500 -0.286 0.000 0.714 203 K HN 0.056 nan 8.250 nan 0.000 0.438 204 L N 0.512 121.637 121.223 -0.164 0.000 2.083 204 L HA -0.164 4.179 4.340 0.004 0.000 0.209 204 L C 1.974 178.751 176.870 -0.155 0.000 1.083 204 L CA 1.391 56.141 54.840 -0.149 0.000 0.752 204 L CB -0.346 41.704 42.059 -0.015 0.000 0.899 204 L HN 0.169 nan 8.230 nan 0.000 0.433 205 K N -0.099 120.254 120.400 -0.079 0.000 2.555 205 K HA -0.100 4.222 4.320 0.004 0.000 0.193 205 K C 1.408 177.961 176.600 -0.078 0.000 1.032 205 K CA 0.489 56.758 56.287 -0.028 0.000 1.004 205 K CB 0.081 32.635 32.500 0.089 0.000 0.804 205 K HN 0.408 nan 8.250 nan 0.000 0.496 206 E N -0.051 120.049 120.200 -0.166 0.000 2.364 206 E HA -0.009 4.343 4.350 0.004 0.000 0.196 206 E C 1.382 177.814 176.600 -0.280 0.000 0.990 206 E CA 0.169 56.455 56.400 -0.189 0.000 0.886 206 E CB 0.480 30.050 29.700 -0.216 0.000 0.866 206 E HN 0.084 nan 8.360 nan 0.000 0.493 207 K N 1.218 121.353 120.400 -0.441 0.000 2.044 207 K HA 0.013 4.335 4.320 0.004 0.000 0.204 207 K C 0.981 177.331 176.600 -0.417 0.000 1.049 207 K CA 0.957 56.791 56.287 -0.755 0.000 0.945 207 K CB 0.107 31.585 32.500 -1.703 0.000 0.724 207 K HN 0.085 nan 8.250 nan 0.000 0.440 208 K N 0.054 120.326 120.400 -0.213 0.000 2.587 208 K HA 0.300 4.622 4.320 0.004 0.000 0.276 208 K C -1.325 175.282 176.600 0.012 0.000 0.956 208 K CA -0.882 55.398 56.287 -0.011 0.000 0.857 208 K CB 1.996 34.596 32.500 0.166 0.000 1.431 208 K HN -0.223 nan 8.250 nan 0.000 0.420 209 K N 0.311 120.727 120.400 0.026 0.000 2.237 209 K HA 0.366 4.689 4.320 0.004 0.000 0.270 209 K C 0.616 177.241 176.600 0.042 0.000 1.015 209 K CA 1.121 57.423 56.287 0.024 0.000 0.949 209 K CB 0.620 33.130 32.500 0.017 0.000 0.976 209 K HN 0.902 nan 8.250 nan 0.000 0.472 210 G N 3.113 111.935 108.800 0.037 0.000 2.157 210 G HA2 -0.220 3.743 3.960 0.004 0.000 0.239 210 G HA3 -0.220 3.743 3.960 0.004 0.000 0.239 210 G C -0.005 174.927 174.900 0.054 0.000 0.982 210 G CA -0.059 45.066 45.100 0.042 0.000 0.650 210 G HN 0.565 nan 8.290 nan 0.000 0.527 211 I N 1.511 122.119 120.570 0.064 0.000 2.363 211 I HA 0.199 4.371 4.170 0.004 0.000 0.292 211 I C 0.891 177.045 176.117 0.062 0.000 1.075 211 I CA -0.291 61.054 61.300 0.076 0.000 1.333 211 I CB 1.006 39.063 38.000 0.096 0.000 1.415 211 I HN 0.058 nan 8.210 nan 0.000 0.502 212 K N 7.211 127.643 120.400 0.054 0.000 2.379 212 K HA 0.283 4.606 4.320 0.004 0.000 0.284 212 K C -0.653 175.978 176.600 0.051 0.000 1.044 212 K CA -0.372 55.944 56.287 0.047 0.000 0.974 212 K CB 0.570 33.094 32.500 0.039 0.000 0.962 212 K HN 0.446 nan 8.250 nan 0.000 0.474 213 I N 6.909 127.513 120.570 0.056 0.000 2.339 213 I HA 0.301 4.474 4.170 0.004 0.000 0.290 213 I C -0.004 176.148 176.117 0.058 0.000 0.994 213 I CA -0.609 60.727 61.300 0.060 0.000 1.191 213 I CB 1.049 39.096 38.000 0.079 0.000 1.343 213 I HN 0.566 nan 8.210 nan 0.000 0.458 214 I N 5.148 125.749 120.570 0.051 0.000 2.436 214 I HA 0.567 4.740 4.170 0.004 0.000 0.289 214 I C 0.212 176.360 176.117 0.051 0.000 1.010 214 I CA -0.609 60.719 61.300 0.048 0.000 1.098 214 I CB 2.127 40.147 38.000 0.033 0.000 1.266 214 I HN 0.609 nan 8.210 nan 0.000 0.434 215 A N 6.165 129.023 122.820 0.064 0.000 2.312 215 A HA 0.872 5.194 4.320 0.004 0.000 0.328 215 A C -0.665 176.933 177.584 0.025 0.000 1.158 215 A CA -0.486 51.589 52.037 0.063 0.000 0.821 215 A CB 1.296 20.367 19.000 0.119 0.000 1.170 215 A HN 0.454 nan 8.150 nan 0.000 0.490 216 V N 1.809 121.724 119.914 0.002 0.000 2.735 216 V HA 0.658 4.781 4.120 0.004 0.000 0.310 216 V C -0.293 175.770 176.094 -0.052 0.000 1.061 216 V CA -0.448 61.839 62.300 -0.021 0.000 0.913 216 V CB 1.606 33.419 31.823 -0.016 0.000 1.005 216 V HN 1.129 nan 8.190 nan 0.000 0.428 217 E N 3.877 124.031 120.200 -0.078 0.000 2.433 217 E HA 0.594 4.946 4.350 0.004 0.000 0.278 217 E C -3.213 173.291 176.600 -0.161 0.000 0.976 217 E CA -2.483 53.839 56.400 -0.130 0.000 0.793 217 E CB 2.459 32.075 29.700 -0.140 0.000 1.311 217 E HN 0.343 nan 8.360 nan 0.000 0.460 218 P HA -0.025 nan 4.420 nan 0.000 0.264 218 P C 0.019 177.209 177.300 -0.183 0.000 1.193 218 P CA 0.130 63.054 63.100 -0.293 0.000 0.763 218 P CB 0.618 31.918 31.700 -0.667 0.000 0.810 219 E N 2.192 122.316 120.200 -0.128 0.000 2.418 219 E HA -0.166 4.187 4.350 0.004 0.000 0.197 219 E C 0.238 176.794 176.600 -0.074 0.000 1.026 219 E CA 0.994 57.340 56.400 -0.089 0.000 0.862 219 E CB 0.275 29.930 29.700 -0.076 0.000 0.799 219 E HN 0.432 nan 8.360 nan 0.000 0.518 220 E N -0.519 119.636 120.200 -0.074 0.000 2.479 220 E HA 0.066 4.418 4.350 0.004 0.000 0.193 220 E C 0.258 176.846 176.600 -0.020 0.000 1.049 220 E CA -0.015 56.366 56.400 -0.032 0.000 0.870 220 E CB 0.840 30.543 29.700 0.004 0.000 0.944 220 E HN -0.105 nan 8.360 nan 0.000 0.492 221 S N 0.003 115.660 115.700 -0.071 0.000 2.612 221 S HA 0.391 4.864 4.470 0.004 0.000 0.203 221 S C -0.212 174.326 174.600 -0.103 0.000 0.965 221 S CA -0.236 57.927 58.200 -0.061 0.000 1.157 221 S CB -0.161 63.023 63.200 -0.028 0.000 1.526 221 S HN 0.188 nan 8.310 nan 0.000 0.423 222 A N 1.449 124.220 122.820 -0.082 0.000 2.900 222 A HA 0.328 4.650 4.320 0.004 0.000 0.246 222 A C 1.508 179.050 177.584 -0.070 0.000 1.725 222 A CA 0.023 52.012 52.037 -0.081 0.000 1.400 222 A CB -0.879 18.087 19.000 -0.057 0.000 0.973 222 A HN 0.590 nan 8.150 nan 0.000 0.635 223 V N 0.127 119.989 119.914 -0.085 0.000 2.392 223 V HA -0.277 3.846 4.120 0.004 0.000 0.249 223 V C 2.413 178.455 176.094 -0.086 0.000 1.059 223 V CA 2.122 64.378 62.300 -0.073 0.000 1.051 223 V CB -0.637 31.136 31.823 -0.083 0.000 0.658 223 V HN 0.826 nan 8.190 nan 0.000 0.455 224 L N -0.388 120.754 121.223 -0.135 0.000 2.265 224 L HA -0.139 4.203 4.340 0.004 0.000 0.215 224 L C 2.078 178.923 176.870 -0.043 0.000 1.117 224 L CA 1.325 56.075 54.840 -0.150 0.000 0.782 224 L CB -0.426 41.495 42.059 -0.230 0.000 0.914 224 L HN 0.418 nan 8.230 nan 0.000 0.441 225 E N -0.574 119.604 120.200 -0.036 0.000 2.437 225 E HA 0.100 4.453 4.350 0.004 0.000 0.189 225 E C 1.358 177.956 176.600 -0.003 0.000 1.054 225 E CA 0.426 56.822 56.400 -0.008 0.000 0.874 225 E CB 0.402 30.093 29.700 -0.014 0.000 1.011 225 E HN 0.475 nan 8.360 nan 0.000 0.474 226 G N 1.533 110.329 108.800 -0.007 0.000 2.205 226 G HA2 -0.264 3.699 3.960 0.004 0.000 0.261 226 G HA3 -0.264 3.699 3.960 0.004 0.000 0.261 226 G C 0.545 175.443 174.900 -0.004 0.000 0.980 226 G CA 0.166 45.267 45.100 0.001 0.000 0.632 226 G HN 0.035 nan 8.290 nan 0.000 0.533 227 K N 0.659 121.052 120.400 -0.012 0.000 2.143 227 K HA 0.671 4.994 4.320 0.004 0.000 0.239 227 K C 0.859 177.453 176.600 -0.010 0.000 1.048 227 K CA 0.370 56.650 56.287 -0.012 0.000 0.867 227 K CB 0.042 32.530 32.500 -0.019 0.000 1.088 227 K HN 0.797 nan 8.250 nan 0.000 0.510 228 A N 0.769 123.585 122.820 -0.007 0.000 2.304 228 A HA 0.223 4.546 4.320 0.004 0.000 0.301 228 A C 0.113 177.697 177.584 -0.000 0.000 1.132 228 A CA -0.482 51.554 52.037 -0.001 0.000 0.819 228 A CB 0.341 19.342 19.000 0.002 0.000 1.094 228 A HN 0.588 nan 8.150 nan 0.000 0.492 229 K N 0.832 121.238 120.400 0.009 0.000 2.485 229 K HA 0.346 4.668 4.320 0.004 0.000 0.277 229 K C 0.229 176.844 176.600 0.025 0.000 0.990 229 K CA 0.862 57.161 56.287 0.019 0.000 0.994 229 K CB 0.256 32.777 32.500 0.035 0.000 0.906 229 K HN 0.898 nan 8.250 nan 0.000 0.488 230 G N 3.405 112.231 108.800 0.044 0.000 2.677 230 G HA2 0.368 4.331 3.960 0.004 0.000 0.291 230 G HA3 0.368 4.331 3.960 0.004 0.000 0.291 230 G C -2.960 171.990 174.900 0.084 0.000 1.435 230 G CA -1.075 44.052 45.100 0.045 0.000 0.826 230 G HN 0.522 nan 8.290 nan 0.000 0.491 231 P HA 0.276 nan 4.420 nan 0.000 0.276 231 P C -0.990 176.340 177.300 0.050 0.000 1.235 231 P CA 0.334 63.444 63.100 0.016 0.000 0.772 231 P CB 0.792 32.486 31.700 -0.011 0.000 0.871 232 H N -0.515 118.541 119.070 -0.024 0.000 2.960 232 H HA 0.687 5.246 4.556 0.004 0.000 0.338 232 H C 0.136 175.457 175.328 -0.012 0.000 1.261 232 H CA -1.084 54.935 56.048 -0.048 0.000 1.136 232 H CB 0.766 30.496 29.762 -0.053 0.000 1.875 232 H HN 0.329 nan 8.280 nan 0.000 0.550 233 G N 0.415 109.235 108.800 0.032 0.000 3.899 233 G HA2 0.261 4.224 3.960 0.004 0.000 0.293 233 G HA3 0.261 4.224 3.960 0.004 0.000 0.293 233 G C -0.395 174.729 174.900 0.373 0.000 1.054 233 G CA -0.283 44.896 45.100 0.131 0.000 0.846 233 G HN 0.533 nan 8.290 nan 0.000 0.525 234 I N 1.670 122.509 120.570 0.449 0.000 2.316 234 I HA 0.179 4.352 4.170 0.004 0.000 0.286 234 I C 0.309 176.615 176.117 0.315 0.000 1.107 234 I CA -0.467 61.053 61.300 0.367 0.000 1.219 234 I CB 0.600 38.727 38.000 0.213 0.000 1.455 234 I HN 0.059 nan 8.210 nan 0.000 0.498 235 Q N 3.355 123.294 119.800 0.230 0.000 2.333 235 Q HA 0.107 4.450 4.340 0.004 0.000 0.299 235 Q C 1.338 177.459 176.000 0.202 0.000 1.067 235 Q CA 1.293 57.224 55.803 0.214 0.000 0.943 235 Q CB 0.613 29.516 28.738 0.275 0.000 1.233 235 Q HN 0.959 nan 8.270 nan 0.000 0.401 236 G N 1.590 110.506 108.800 0.192 0.000 2.234 236 G HA2 -0.253 3.709 3.960 0.004 0.000 0.235 236 G HA3 -0.253 3.709 3.960 0.004 0.000 0.235 236 G C 0.179 175.155 174.900 0.127 0.000 0.997 236 G CA 0.304 45.498 45.100 0.157 0.000 0.623 236 G HN 0.710 nan 8.290 nan 0.000 0.514 237 I N -4.285 116.371 120.570 0.144 0.000 3.516 237 I HA 0.788 4.961 4.170 0.004 0.000 0.307 237 I C 1.161 177.333 176.117 0.091 0.000 1.157 237 I CA -0.720 60.626 61.300 0.076 0.000 0.983 237 I CB 1.417 39.419 38.000 0.003 0.000 1.351 237 I HN 1.611 nan 8.210 nan 0.000 0.484 238 G N 1.057 109.802 108.800 -0.091 0.000 2.359 238 G HA2 -0.119 3.844 3.960 0.004 0.000 0.298 238 G HA3 -0.119 3.844 3.960 0.004 0.000 0.298 238 G C 0.712 175.651 174.900 0.066 0.000 1.030 238 G CA 0.541 45.540 45.100 -0.168 0.000 1.149 238 G HN 1.376 nan 8.290 nan 0.000 0.512 239 A N -0.400 122.356 122.820 -0.107 0.000 2.019 239 A HA 0.416 4.738 4.320 0.004 0.000 0.219 239 A C 2.903 180.346 177.584 -0.235 0.000 1.164 239 A CA 2.339 54.231 52.037 -0.240 0.000 0.644 239 A CB -0.320 18.279 19.000 -0.669 0.000 0.805 239 A HN 2.695 nan 8.150 nan 0.000 0.449 240 G N -2.884 105.802 108.800 -0.190 0.000 2.195 240 G HA2 -0.144 3.818 3.960 0.004 0.000 0.224 240 G HA3 -0.144 3.818 3.960 0.004 0.000 0.224 240 G C 0.122 175.044 174.900 0.036 0.000 0.990 240 G CA 0.364 45.447 45.100 -0.028 0.000 0.639 240 G HN 1.589 nan 8.290 nan 0.000 0.514 241 F N -1.274 118.612 119.950 -0.106 0.000 2.711 241 F HA 0.798 5.327 4.527 0.005 0.000 0.313 241 F C -0.554 175.177 175.800 -0.115 0.000 1.141 241 F CA -2.389 55.544 58.000 -0.111 0.000 0.941 241 F CB 0.795 39.712 39.000 -0.138 0.000 1.349 241 F HN 0.003 nan 8.300 nan 0.000 0.464 242 I N 2.904 123.573 120.570 0.165 0.000 2.301 242 I HA 0.320 4.492 4.170 0.004 0.000 0.292 242 I C -2.273 174.002 176.117 0.263 0.000 1.046 242 I CA -1.732 59.591 61.300 0.039 0.000 1.282 242 I CB 0.851 38.877 38.000 0.043 0.000 1.409 242 I HN 0.321 nan 8.210 nan 0.000 0.484 243 P HA -0.005 nan 4.420 nan 0.000 0.266 243 P C 0.163 177.676 177.300 0.356 0.000 1.195 243 P CA -0.064 63.282 63.100 0.411 0.000 0.768 243 P CB 0.641 32.579 31.700 0.396 0.000 0.838 244 D N 1.717 122.315 120.400 0.330 0.000 2.218 244 D HA -0.118 4.525 4.640 0.004 0.000 0.204 244 D C 1.525 177.950 176.300 0.209 0.000 0.976 244 D CA 1.243 55.379 54.000 0.226 0.000 0.853 244 D CB -0.153 40.748 40.800 0.168 0.000 0.939 244 D HN 0.495 nan 8.370 nan 0.000 0.481 245 I N -2.498 118.209 120.570 0.228 0.000 3.684 245 I HA 0.053 4.226 4.170 0.004 0.000 0.304 245 I C 0.442 176.685 176.117 0.210 0.000 1.278 245 I CA -0.376 61.032 61.300 0.180 0.000 1.272 245 I CB -0.463 37.621 38.000 0.141 0.000 1.029 245 I HN -0.252 nan 8.210 nan 0.000 0.458 246 Y N 3.920 124.295 120.300 0.124 0.000 2.359 246 Y HA 0.322 4.874 4.550 0.004 0.000 0.330 246 Y C -0.158 175.818 175.900 0.127 0.000 1.143 246 Y CA -0.314 57.855 58.100 0.115 0.000 1.318 246 Y CB 0.664 39.187 38.460 0.105 0.000 1.234 246 Y HN 0.086 nan 8.280 nan 0.000 0.522 247 K N 7.212 127.325 120.400 -0.479 0.000 2.675 247 K HA 0.142 4.465 4.320 0.004 0.000 0.224 247 K C 0.566 176.881 176.600 -0.474 0.000 1.003 247 K CA -0.640 55.486 56.287 -0.269 0.000 1.034 247 K CB 1.187 33.750 32.500 0.106 0.000 1.218 247 K HN 0.708 nan 8.250 nan 0.000 0.507 248 K N 1.118 121.226 120.400 -0.488 0.000 2.189 248 K HA -0.296 4.026 4.320 0.004 0.000 0.207 248 K C 0.484 176.975 176.600 -0.183 0.000 1.046 248 K CA 1.908 58.034 56.287 -0.270 0.000 0.928 248 K CB -0.025 32.468 32.500 -0.012 0.000 0.720 248 K HN 0.335 nan 8.250 nan 0.000 0.458 249 E N 0.851 120.912 120.200 -0.231 0.000 2.085 249 E HA -0.148 4.205 4.350 0.004 0.000 0.194 249 E C 1.651 178.044 176.600 -0.346 0.000 0.994 249 E CA 1.543 57.751 56.400 -0.319 0.000 0.801 249 E CB -0.405 29.001 29.700 -0.490 0.000 0.743 249 E HN 0.398 nan 8.360 nan 0.000 0.453 250 F N 0.235 120.111 119.950 -0.123 0.000 2.661 250 F HA 0.036 4.566 4.527 0.004 0.000 0.298 250 F C 0.483 176.241 175.800 -0.069 0.000 1.137 250 F CA 0.189 58.134 58.000 -0.091 0.000 1.454 250 F CB 0.200 39.143 39.000 -0.096 0.000 1.103 250 F HN -0.213 nan 8.300 nan 0.000 0.577 251 V N 1.186 121.132 119.914 0.054 0.000 2.350 251 V HA 0.110 4.233 4.120 0.004 0.000 0.276 251 V C 0.465 176.587 176.094 0.048 0.000 1.028 251 V CA -0.714 61.627 62.300 0.069 0.000 0.860 251 V CB 1.247 33.132 31.823 0.105 0.000 0.990 251 V HN 0.104 nan 8.190 nan 0.000 0.453 252 D N 2.982 123.413 120.400 0.051 0.000 2.162 252 D HA 0.022 4.665 4.640 0.004 0.000 0.205 252 D C 0.712 177.035 176.300 0.038 0.000 0.964 252 D CA 0.965 54.986 54.000 0.035 0.000 0.847 252 D CB 0.992 41.812 40.800 0.034 0.000 0.988 252 D HN 0.709 nan 8.370 nan 0.000 0.480 253 E N -0.163 120.065 120.200 0.047 0.000 2.356 253 E HA 0.490 4.842 4.350 0.004 0.000 0.275 253 E C -1.475 175.155 176.600 0.051 0.000 0.904 253 E CA -0.533 55.893 56.400 0.043 0.000 0.757 253 E CB 2.132 31.852 29.700 0.033 0.000 1.232 253 E HN -0.150 nan 8.360 nan 0.000 0.442 254 I N 4.216 124.812 120.570 0.044 0.000 2.436 254 I HA 0.367 4.539 4.170 0.004 0.000 0.289 254 I C -0.700 175.426 176.117 0.015 0.000 1.010 254 I CA -0.986 60.336 61.300 0.036 0.000 1.098 254 I CB 1.487 39.510 38.000 0.039 0.000 1.266 254 I HN 0.413 nan 8.210 nan 0.000 0.434 255 I N 7.922 128.494 120.570 0.004 0.000 2.362 255 I HA 0.389 4.561 4.170 0.004 0.000 0.289 255 I C -2.394 173.707 176.117 -0.027 0.000 0.994 255 I CA -2.517 58.779 61.300 -0.008 0.000 1.158 255 I CB 1.456 39.451 38.000 -0.007 0.000 1.315 255 I HN 0.231 nan 8.210 nan 0.000 0.451 256 P HA 0.442 nan 4.420 nan 0.000 0.292 256 P C -0.911 176.355 177.300 -0.057 0.000 1.287 256 P CA -0.386 62.682 63.100 -0.053 0.000 0.800 256 P CB 2.073 33.744 31.700 -0.048 0.000 0.945 257 I N 2.832 123.359 120.570 -0.072 0.000 2.509 257 I HA 0.336 4.509 4.170 0.004 0.000 0.293 257 I C 0.695 176.756 176.117 -0.094 0.000 1.020 257 I CA -1.118 60.139 61.300 -0.072 0.000 1.088 257 I CB 2.183 40.148 38.000 -0.058 0.000 1.267 257 I HN 0.243 nan 8.210 nan 0.000 0.430 258 K N 3.197 123.537 120.400 -0.100 0.000 2.218 258 K HA 0.255 4.577 4.320 0.004 0.000 0.276 258 K C 1.101 177.589 176.600 -0.186 0.000 1.022 258 K CA -0.282 55.928 56.287 -0.129 0.000 0.946 258 K CB 1.097 33.525 32.500 -0.120 0.000 1.000 258 K HN 0.529 nan 8.250 nan 0.000 0.468 259 T N 2.124 116.529 114.554 -0.248 0.000 2.620 259 T HA -0.238 4.115 4.350 0.004 0.000 0.267 259 T C 1.538 175.789 174.700 -0.749 0.000 1.044 259 T CA 1.637 63.467 62.100 -0.451 0.000 1.161 259 T CB -0.097 68.468 68.868 -0.504 0.000 0.862 259 T HN 0.591 nan 8.240 nan 0.000 0.438 260 Q N 0.498 119.936 119.800 -0.604 0.000 2.230 260 Q HA -0.096 4.246 4.340 0.004 0.000 0.202 260 Q C 1.924 177.820 176.000 -0.174 0.000 0.963 260 Q CA 1.129 56.653 55.803 -0.466 0.000 0.866 260 Q CB -0.288 28.282 28.738 -0.281 0.000 0.931 260 Q HN 0.520 nan 8.270 nan 0.000 0.452 261 D N 1.349 121.659 120.400 -0.149 0.000 2.097 261 D HA -0.105 4.537 4.640 0.004 0.000 0.195 261 D C 1.889 178.182 176.300 -0.011 0.000 0.989 261 D CA 1.459 55.423 54.000 -0.060 0.000 0.827 261 D CB -0.215 40.543 40.800 -0.069 0.000 0.966 261 D HN 0.259 nan 8.370 nan 0.000 0.456 262 A N 0.475 123.277 122.820 -0.030 0.000 1.883 262 A HA -0.187 4.136 4.320 0.004 0.000 0.217 262 A C 1.935 179.632 177.584 0.187 0.000 1.186 262 A CA 1.273 53.344 52.037 0.057 0.000 0.624 262 A CB -1.084 17.948 19.000 0.055 0.000 0.822 262 A HN 0.249 nan 8.150 nan 0.000 0.444 263 W N 0.027 121.277 121.300 -0.085 0.000 2.358 263 W HA -0.057 4.605 4.660 0.003 0.000 0.303 263 W C 2.304 178.777 176.519 -0.077 0.000 1.208 263 W CA 1.093 58.367 57.345 -0.117 0.000 1.274 263 W CB -0.888 28.503 29.460 -0.115 0.000 1.138 263 W HN 0.392 nan 8.180 nan 0.000 0.515 264 K N -0.461 120.058 120.400 0.200 0.000 2.097 264 K HA -0.182 4.140 4.320 0.004 0.000 0.206 264 K C 2.133 178.796 176.600 0.105 0.000 1.049 264 K CA 1.365 57.727 56.287 0.126 0.000 0.933 264 K CB -0.340 32.211 32.500 0.085 0.000 0.717 264 K HN -0.068 nan 8.250 nan 0.000 0.442 265 M N 0.251 119.906 119.600 0.092 0.000 2.099 265 M HA -0.105 4.377 4.480 0.004 0.000 0.262 265 M C 2.328 178.680 176.300 0.087 0.000 1.067 265 M CA 1.531 56.882 55.300 0.085 0.000 1.124 265 M CB -0.683 31.954 32.600 0.062 0.000 1.353 265 M HN 0.284 nan 8.290 nan 0.000 0.410 266 A N 0.303 123.166 122.820 0.072 0.000 1.948 266 A HA -0.219 4.104 4.320 0.004 0.000 0.220 266 A C 2.198 179.841 177.584 0.098 0.000 1.177 266 A CA 1.814 53.885 52.037 0.057 0.000 0.636 266 A CB -0.659 18.321 19.000 -0.032 0.000 0.815 266 A HN 0.500 nan 8.150 nan 0.000 0.449 267 R N -0.788 119.770 120.500 0.098 0.000 2.075 267 R HA -0.001 4.342 4.340 0.004 0.000 0.232 267 R C 2.506 178.805 176.300 -0.002 0.000 1.126 267 R CA 1.123 57.291 56.100 0.114 0.000 0.963 267 R CB -0.446 29.917 30.300 0.105 0.000 0.858 267 R HN 0.503 nan 8.270 nan 0.000 0.435 268 A N 0.718 123.556 122.820 0.030 0.000 1.933 268 A HA -0.096 4.226 4.320 0.004 0.000 0.218 268 A C 2.323 179.935 177.584 0.047 0.000 1.175 268 A CA 1.218 53.272 52.037 0.029 0.000 0.628 268 A CB -0.415 18.753 19.000 0.280 0.000 0.814 268 A HN 0.106 nan 8.150 nan 0.000 0.444 269 V N -0.872 119.094 119.914 0.087 0.000 2.307 269 V HA -0.199 3.923 4.120 0.004 0.000 0.245 269 V C 2.496 178.625 176.094 0.058 0.000 1.045 269 V CA 1.916 64.277 62.300 0.102 0.000 1.024 269 V CB -0.586 31.300 31.823 0.104 0.000 0.651 269 V HN 0.414 nan 8.190 nan 0.000 0.449 270 V N -0.288 119.642 119.914 0.026 0.000 2.358 270 V HA -0.237 3.886 4.120 0.004 0.000 0.246 270 V C 2.465 178.507 176.094 -0.087 0.000 1.047 270 V CA 2.573 64.868 62.300 -0.008 0.000 1.035 270 V CB -0.303 31.510 31.823 -0.017 0.000 0.658 270 V HN 0.577 nan 8.190 nan 0.000 0.452 271 K N -1.396 118.875 120.400 -0.216 0.000 2.097 271 K HA -0.143 4.179 4.320 0.004 0.000 0.205 271 K C 1.823 178.208 176.600 -0.358 0.000 1.050 271 K CA 1.991 58.046 56.287 -0.388 0.000 0.938 271 K CB -0.168 31.924 32.500 -0.681 0.000 0.718 271 K HN 0.636 nan 8.250 nan 0.000 0.442 272 Y N -0.411 119.920 120.300 0.052 0.000 2.458 272 Y HA 0.163 4.715 4.550 0.003 0.000 0.254 272 Y C 1.121 177.061 175.900 0.066 0.000 1.120 272 Y CA -0.047 58.086 58.100 0.055 0.000 1.282 272 Y CB 0.635 39.130 38.460 0.058 0.000 1.109 272 Y HN 0.066 nan 8.280 nan 0.000 0.526 273 D N -1.545 118.957 120.400 0.171 0.000 2.500 273 D HA 0.158 4.801 4.640 0.004 0.000 0.218 273 D C 1.396 177.762 176.300 0.111 0.000 1.140 273 D CA 0.844 54.934 54.000 0.150 0.000 0.830 273 D CB 0.968 41.856 40.800 0.147 0.000 1.055 273 D HN 0.315 nan 8.370 nan 0.000 0.512 274 G N 2.156 111.000 108.800 0.073 0.000 2.153 274 G HA2 -0.280 3.682 3.960 0.004 0.000 0.252 274 G HA3 -0.280 3.682 3.960 0.004 0.000 0.252 274 G C 0.299 175.247 174.900 0.080 0.000 0.994 274 G CA 0.019 45.152 45.100 0.054 0.000 0.698 274 G HN 0.357 nan 8.290 nan 0.000 0.521 275 I N 0.701 121.332 120.570 0.102 0.000 2.330 275 I HA 0.329 4.501 4.170 0.004 0.000 0.286 275 I C 0.826 177.016 176.117 0.122 0.000 1.025 275 I CA -0.537 60.859 61.300 0.159 0.000 1.197 275 I CB 1.557 39.671 38.000 0.189 0.000 1.358 275 I HN 0.180 nan 8.210 nan 0.000 0.467 276 M N 8.184 127.825 119.600 0.068 0.000 3.237 276 M HA 0.201 4.683 4.480 0.004 0.000 0.266 276 M C 0.162 176.468 176.300 0.011 0.000 1.456 276 M CA -0.465 54.844 55.300 0.015 0.000 1.593 276 M CB -0.225 32.328 32.600 -0.078 0.000 1.129 276 M HN 0.809 nan 8.290 nan 0.000 0.547 277 C N 1.280 120.647 119.300 0.112 0.000 2.480 277 C HA 0.939 5.401 4.460 0.004 0.000 0.358 277 C C 1.145 176.174 174.990 0.066 0.000 1.309 277 C CA -0.606 58.493 59.018 0.135 0.000 2.465 277 C CB -0.054 27.786 27.740 0.166 0.000 2.379 277 C HN 0.833 nan 8.230 nan 0.000 0.642 278 G N -0.048 108.772 108.800 0.033 0.000 2.532 278 G HA2 0.466 4.428 3.960 0.004 0.000 0.291 278 G HA3 0.466 4.428 3.960 0.004 0.000 0.291 278 G C 0.433 175.138 174.900 -0.326 0.000 1.349 278 G CA -0.862 44.100 45.100 -0.230 0.000 1.038 278 G HN 0.845 nan 8.290 nan 0.000 0.518 279 M N 0.252 119.477 119.600 -0.625 0.000 2.065 279 M HA -0.142 4.340 4.480 0.004 0.000 0.259 279 M C 2.940 179.197 176.300 -0.071 0.000 1.071 279 M CA 2.332 57.460 55.300 -0.287 0.000 1.109 279 M CB -0.547 31.890 32.600 -0.272 0.000 1.313 279 M HN 0.600 nan 8.290 nan 0.000 0.408 280 S N -0.280 115.382 115.700 -0.064 0.000 2.400 280 S HA -0.110 4.363 4.470 0.004 0.000 0.232 280 S C 1.884 176.496 174.600 0.020 0.000 1.025 280 S CA 1.641 59.847 58.200 0.011 0.000 0.993 280 S CB -0.680 62.544 63.200 0.041 0.000 0.808 280 S HN 0.381 nan 8.310 nan 0.000 0.478 281 S N 1.826 117.539 115.700 0.021 0.000 2.383 281 S HA 0.083 4.555 4.470 0.004 0.000 0.227 281 S C 2.154 176.779 174.600 0.041 0.000 1.026 281 S CA 0.977 59.208 58.200 0.051 0.000 0.981 281 S CB -1.106 62.148 63.200 0.090 0.000 0.818 281 S HN 0.764 nan 8.310 nan 0.000 0.472 282 G N 1.404 110.220 108.800 0.027 0.000 2.422 282 G HA2 -0.051 3.911 3.960 0.004 0.000 0.218 282 G HA3 -0.051 3.911 3.960 0.004 0.000 0.218 282 G C 1.534 176.455 174.900 0.035 0.000 1.146 282 G CA 0.890 46.015 45.100 0.041 0.000 0.769 282 G HN 0.568 nan 8.290 nan 0.000 0.547 283 A N 1.208 124.045 122.820 0.027 0.000 1.873 283 A HA 0.305 4.628 4.320 0.004 0.000 0.215 283 A C 2.826 180.413 177.584 0.005 0.000 1.186 283 A CA 2.224 54.266 52.037 0.008 0.000 0.616 283 A CB -0.836 18.163 19.000 -0.002 0.000 0.823 283 A HN 0.758 nan 8.150 nan 0.000 0.442 284 A N -0.110 122.717 122.820 0.012 0.000 1.902 284 A HA -0.062 4.260 4.320 0.004 0.000 0.217 284 A C 2.113 179.706 177.584 0.015 0.000 1.181 284 A CA 1.504 53.549 52.037 0.013 0.000 0.623 284 A CB -0.599 18.413 19.000 0.020 0.000 0.818 284 A HN 0.501 nan 8.150 nan 0.000 0.443 285 I N -0.866 119.718 120.570 0.023 0.000 2.315 285 I HA -0.198 3.974 4.170 0.004 0.000 0.248 285 I C 2.420 178.545 176.117 0.015 0.000 1.117 285 I CA 0.919 62.233 61.300 0.024 0.000 1.404 285 I CB -0.279 37.745 38.000 0.040 0.000 1.071 285 I HN 0.367 nan 8.210 nan 0.000 0.419 286 L N 1.440 122.669 121.223 0.012 0.000 1.994 286 L HA -0.135 4.207 4.340 0.004 0.000 0.208 286 L C 2.640 179.503 176.870 -0.012 0.000 1.071 286 L CA 2.226 57.065 54.840 -0.002 0.000 0.745 286 L CB -1.074 40.982 42.059 -0.006 0.000 0.892 286 L HN 0.185 nan 8.230 nan 0.000 0.431 287 A N -0.415 122.399 122.820 -0.010 0.000 1.892 287 A HA -0.180 4.142 4.320 0.004 0.000 0.218 287 A C 2.363 179.943 177.584 -0.006 0.000 1.188 287 A CA 2.019 54.049 52.037 -0.011 0.000 0.631 287 A CB -1.712 17.284 19.000 -0.007 0.000 0.822 287 A HN 0.563 nan 8.150 nan 0.000 0.447 288 G N -0.483 108.316 108.800 -0.001 0.000 2.440 288 G HA2 -0.171 3.791 3.960 0.004 0.000 0.218 288 G HA3 -0.171 3.791 3.960 0.004 0.000 0.218 288 G C 1.553 176.449 174.900 -0.006 0.000 1.154 288 G CA 1.032 46.132 45.100 0.000 0.000 0.767 288 G HN 0.443 nan 8.290 nan 0.000 0.552 289 L N -0.159 121.058 121.223 -0.010 0.000 2.093 289 L HA -0.051 4.292 4.340 0.004 0.000 0.208 289 L C 2.980 179.831 176.870 -0.031 0.000 1.085 289 L CA 1.158 55.987 54.840 -0.019 0.000 0.755 289 L CB -0.279 41.767 42.059 -0.021 0.000 0.904 289 L HN 0.217 nan 8.230 nan 0.000 0.435 290 K N -0.362 120.019 120.400 -0.033 0.000 2.057 290 K HA -0.166 4.156 4.320 0.004 0.000 0.207 290 K C 2.037 178.625 176.600 -0.019 0.000 1.049 290 K CA 1.000 57.265 56.287 -0.036 0.000 0.931 290 K CB -0.073 32.406 32.500 -0.034 0.000 0.714 290 K HN 0.189 nan 8.250 nan 0.000 0.440 291 E N 0.700 120.895 120.200 -0.009 0.000 2.118 291 E HA -0.174 4.179 4.350 0.004 0.000 0.195 291 E C 1.955 178.555 176.600 0.000 0.000 0.992 291 E CA 1.202 57.603 56.400 0.000 0.000 0.804 291 E CB -0.179 29.525 29.700 0.005 0.000 0.741 291 E HN 0.318 nan 8.360 nan 0.000 0.458 292 A N 1.504 124.321 122.820 -0.004 0.000 2.067 292 A HA -0.186 4.137 4.320 0.004 0.000 0.219 292 A C 1.804 179.389 177.584 0.000 0.000 1.158 292 A CA 1.480 53.516 52.037 -0.002 0.000 0.661 292 A CB -0.404 18.593 19.000 -0.005 0.000 0.801 292 A HN 0.377 nan 8.150 nan 0.000 0.452 293 E N -0.019 120.176 120.200 -0.007 0.000 2.474 293 E HA 0.075 4.428 4.350 0.004 0.000 0.194 293 E C 0.003 176.608 176.600 0.008 0.000 1.041 293 E CA -0.204 56.194 56.400 -0.002 0.000 0.874 293 E CB -0.095 29.591 29.700 -0.024 0.000 0.914 293 E HN 0.390 nan 8.360 nan 0.000 0.498 294 K N 2.123 122.528 120.400 0.008 0.000 2.379 294 K HA 0.075 4.397 4.320 0.004 0.000 0.284 294 K C -1.900 174.710 176.600 0.016 0.000 1.044 294 K CA -1.593 54.702 56.287 0.014 0.000 0.974 294 K CB 0.856 33.365 32.500 0.014 0.000 0.962 294 K HN -0.163 nan 8.250 nan 0.000 0.474 295 P HA -0.287 nan 4.420 nan 0.000 0.218 295 P C 0.940 178.249 177.300 0.016 0.000 1.154 295 P CA 1.400 64.511 63.100 0.018 0.000 0.872 295 P CB 0.168 31.880 31.700 0.019 0.000 0.790 296 E N -1.354 118.855 120.200 0.016 0.000 2.478 296 E HA -0.108 4.244 4.350 0.004 0.000 0.198 296 E C 0.615 177.224 176.600 0.015 0.000 1.046 296 E CA 0.888 57.297 56.400 0.015 0.000 0.870 296 E CB -0.956 28.753 29.700 0.015 0.000 0.818 296 E HN 0.273 nan 8.360 nan 0.000 0.527 297 N N 1.446 120.155 118.700 0.014 0.000 2.235 297 N HA 0.013 4.755 4.740 0.004 0.000 0.209 297 N C -0.132 175.385 175.510 0.012 0.000 1.122 297 N CA -0.028 53.030 53.050 0.013 0.000 0.845 297 N CB 0.451 38.945 38.487 0.013 0.000 1.004 297 N HN 0.429 nan 8.380 nan 0.000 0.499 298 E N 0.078 120.286 120.200 0.012 0.000 2.414 298 E HA 0.196 4.549 4.350 0.004 0.000 0.263 298 E C 0.932 177.537 176.600 0.010 0.000 1.000 298 E CA 0.632 57.039 56.400 0.012 0.000 0.914 298 E CB 0.212 29.919 29.700 0.013 0.000 0.948 298 E HN 0.330 nan 8.360 nan 0.000 0.444 299 G N 3.497 112.302 108.800 0.008 0.000 2.175 299 G HA2 -0.339 3.624 3.960 0.004 0.000 0.265 299 G HA3 -0.339 3.624 3.960 0.004 0.000 0.265 299 G C 0.116 175.018 174.900 0.003 0.000 0.979 299 G CA 0.783 45.886 45.100 0.006 0.000 0.663 299 G HN 0.526 nan 8.290 nan 0.000 0.533 300 K N -0.045 120.358 120.400 0.005 0.000 2.098 300 K HA 0.530 4.853 4.320 0.004 0.000 0.244 300 K C -0.064 176.536 176.600 -0.001 0.000 1.014 300 K CA -0.069 56.221 56.287 0.005 0.000 0.917 300 K CB 0.680 33.187 32.500 0.011 0.000 1.072 300 K HN 0.060 nan 8.250 nan 0.000 0.477 301 T N 2.042 116.595 114.554 -0.001 0.000 2.770 301 T HA 0.386 4.738 4.350 0.004 0.000 0.297 301 T C -0.079 174.621 174.700 0.000 0.000 0.997 301 T CA -0.514 61.581 62.100 -0.009 0.000 0.949 301 T CB 0.062 68.919 68.868 -0.019 0.000 0.941 301 T HN 0.294 nan 8.240 nan 0.000 0.457 302 I N 3.561 124.129 120.570 -0.004 0.000 2.321 302 I HA 0.388 4.560 4.170 0.004 0.000 0.291 302 I C -0.270 175.845 176.117 -0.002 0.000 0.998 302 I CA -0.984 60.317 61.300 0.002 0.000 1.227 302 I CB 1.504 39.504 38.000 -0.000 0.000 1.368 302 I HN 0.227 nan 8.210 nan 0.000 0.466 303 V N 7.824 127.743 119.914 0.008 0.000 2.370 303 V HA 0.435 4.558 4.120 0.004 0.000 0.283 303 V C 0.095 176.194 176.094 0.010 0.000 1.023 303 V CA -0.390 61.914 62.300 0.006 0.000 0.857 303 V CB 1.569 33.403 31.823 0.017 0.000 0.985 303 V HN 0.479 nan 8.190 nan 0.000 0.443 304 I N 5.579 126.152 120.570 0.004 0.000 2.378 304 I HA 0.426 4.598 4.170 0.004 0.000 0.291 304 I C -0.347 175.777 176.117 0.013 0.000 0.992 304 I CA -0.678 60.628 61.300 0.010 0.000 1.154 304 I CB 1.767 39.774 38.000 0.012 0.000 1.315 304 I HN 0.324 nan 8.210 nan 0.000 0.448 305 I N 6.724 127.304 120.570 0.016 0.000 2.471 305 I HA 0.112 4.285 4.170 0.004 0.000 0.286 305 I C 0.187 176.328 176.117 0.041 0.000 1.079 305 I CA -0.186 61.126 61.300 0.021 0.000 1.398 305 I CB 1.199 39.206 38.000 0.011 0.000 1.403 305 I HN 0.220 nan 8.210 nan 0.000 0.530 306 V N 10.108 130.056 119.914 0.056 0.000 2.257 306 V HA 0.170 4.292 4.120 0.004 0.000 0.269 306 V C -1.477 174.706 176.094 0.147 0.000 1.040 306 V CA -1.139 61.227 62.300 0.110 0.000 0.813 306 V CB 1.232 33.137 31.823 0.136 0.000 1.065 306 V HN 0.588 nan 8.190 nan 0.000 0.457 307 P HA -0.097 nan 4.420 nan 0.000 0.216 307 P C 0.496 177.931 177.300 0.226 0.000 1.150 307 P CA 1.244 64.437 63.100 0.155 0.000 0.843 307 P CB 0.265 32.037 31.700 0.121 0.000 0.787 308 S N -4.010 111.865 115.700 0.292 0.000 2.643 308 S HA 0.395 4.867 4.470 0.004 0.000 0.270 308 S C -1.076 173.718 174.600 0.322 0.000 1.166 308 S CA -1.025 57.377 58.200 0.337 0.000 0.815 308 S CB 0.802 64.192 63.200 0.316 0.000 1.139 308 S HN 0.024 nan 8.310 nan 0.000 0.472 309 C N 1.109 120.483 119.300 0.124 0.000 2.466 309 C HA 0.730 5.193 4.460 0.004 0.000 0.379 309 C C 2.051 177.109 174.990 0.113 0.000 1.251 309 C CA 0.530 59.418 59.018 -0.216 0.000 2.263 309 C CB -0.020 27.471 27.740 -0.414 0.000 2.511 309 C HN 1.159 nan 8.230 nan 0.000 0.573 310 G N 1.681 110.543 108.800 0.103 0.000 2.598 310 G HA2 -0.124 3.838 3.960 0.004 0.000 0.215 310 G HA3 -0.124 3.838 3.960 0.004 0.000 0.215 310 G C 1.388 176.486 174.900 0.330 0.000 1.131 310 G CA 0.670 45.978 45.100 0.347 0.000 0.785 310 G HN 0.930 nan 8.290 nan 0.000 0.539 311 E N 0.270 120.522 120.200 0.086 0.000 2.268 311 E HA -0.084 4.269 4.350 0.004 0.000 0.195 311 E C 2.129 178.696 176.600 -0.055 0.000 0.995 311 E CA 0.198 56.602 56.400 0.006 0.000 0.836 311 E CB -0.049 29.607 29.700 -0.074 0.000 0.763 311 E HN 0.395 nan 8.360 nan 0.000 0.491 312 R N -0.567 119.831 120.500 -0.170 0.000 2.423 312 R HA 0.002 4.345 4.340 0.004 0.000 0.248 312 R C -0.302 175.533 176.300 -0.775 0.000 1.019 312 R CA 0.158 55.994 56.100 -0.440 0.000 1.119 312 R CB 0.161 30.142 30.300 -0.531 0.000 1.176 312 R HN 0.171 nan 8.270 nan 0.000 0.526 313 Y N -1.553 118.723 120.300 -0.041 0.000 2.809 313 Y HA 0.161 4.713 4.550 0.003 0.000 0.251 313 Y C 0.755 176.604 175.900 -0.085 0.000 1.136 313 Y CA -0.467 57.572 58.100 -0.101 0.000 1.185 313 Y CB 0.455 38.798 38.460 -0.195 0.000 1.260 313 Y HN -0.021 nan 8.280 nan 0.000 0.576 314 L N -0.259 121.003 121.223 0.065 0.000 2.201 314 L HA -0.135 4.207 4.340 0.004 0.000 0.212 314 L C 2.205 179.087 176.870 0.019 0.000 1.105 314 L CA 1.716 56.602 54.840 0.076 0.000 0.775 314 L CB -0.264 41.818 42.059 0.039 0.000 0.913 314 L HN 0.328 nan 8.230 nan 0.000 0.440 315 S N -1.856 113.837 115.700 -0.011 0.000 2.562 315 S HA -0.018 4.455 4.470 0.004 0.000 0.221 315 S C 1.148 175.727 174.600 -0.035 0.000 0.975 315 S CA 0.219 58.406 58.200 -0.021 0.000 0.918 315 S CB -0.729 62.456 63.200 -0.024 0.000 0.772 315 S HN 0.521 nan 8.310 nan 0.000 0.531 316 T N -0.327 114.188 114.554 -0.064 0.000 2.865 316 T HA 0.356 4.708 4.350 0.004 0.000 0.302 316 T C 0.025 174.600 174.700 -0.209 0.000 1.078 316 T CA -0.404 61.615 62.100 -0.135 0.000 0.942 316 T CB 0.306 69.051 68.868 -0.204 0.000 1.387 316 T HN -0.011 nan 8.240 nan 0.000 0.557 317 D N 0.076 120.261 120.400 -0.358 0.000 2.358 317 D HA 0.141 4.783 4.640 0.004 0.000 0.224 317 D C 1.603 177.551 176.300 -0.586 0.000 1.123 317 D CA -0.203 53.608 54.000 -0.315 0.000 0.833 317 D CB 0.217 40.973 40.800 -0.072 0.000 0.946 317 D HN 0.289 nan 8.370 nan 0.000 0.505 318 L N 0.295 120.995 121.223 -0.872 0.000 1.990 318 L HA -0.232 4.111 4.340 0.004 0.000 0.213 318 L C 1.095 177.542 176.870 -0.705 0.000 1.072 318 L CA 2.043 56.235 54.840 -1.080 0.000 0.755 318 L CB -0.635 40.692 42.059 -1.220 0.000 0.889 318 L HN 0.036 nan 8.230 nan 0.000 0.432 319 Y N -0.926 119.260 120.300 -0.190 0.000 2.524 319 Y HA 0.206 4.759 4.550 0.004 0.000 0.266 319 Y C 1.968 177.831 175.900 -0.063 0.000 1.180 319 Y CA -0.401 57.639 58.100 -0.101 0.000 1.244 319 Y CB -0.435 37.973 38.460 -0.087 0.000 1.125 319 Y HN 0.120 nan 8.280 nan 0.000 0.524 320 K N 0.637 121.051 120.400 0.022 0.000 2.103 320 K HA 0.037 4.360 4.320 0.004 0.000 0.204 320 K C 0.441 177.074 176.600 0.055 0.000 1.052 320 K CA 0.811 57.119 56.287 0.035 0.000 0.945 320 K CB -0.017 32.490 32.500 0.011 0.000 0.722 320 K HN 0.312 nan 8.250 nan 0.000 0.443 321 I N 2.460 123.072 120.570 0.069 0.000 2.396 321 I HA 0.046 4.218 4.170 0.004 0.000 0.289 321 I C 0.478 176.641 176.117 0.076 0.000 1.056 321 I CA -0.177 61.171 61.300 0.081 0.000 1.365 321 I CB 0.898 38.966 38.000 0.114 0.000 1.407 321 I HN -0.037 nan 8.210 nan 0.000 0.509 322 K N 5.883 126.320 120.400 0.061 0.000 2.300 322 K HA 0.214 4.536 4.320 0.004 0.000 0.264 322 K C -0.296 176.336 176.600 0.054 0.000 1.083 322 K CA -0.684 55.635 56.287 0.053 0.000 0.958 322 K CB -0.243 32.281 32.500 0.039 0.000 1.318 322 K HN 0.604 nan 8.250 nan 0.000 0.448 323 D N 2.222 122.659 120.400 0.062 0.000 2.506 323 D HA -0.003 4.639 4.640 0.004 0.000 0.234 323 D C -0.184 176.154 176.300 0.063 0.000 1.143 323 D CA 0.702 54.743 54.000 0.067 0.000 0.871 323 D CB 0.991 41.840 40.800 0.083 0.000 1.190 323 D HN 0.644 nan 8.370 nan 0.000 0.459 324 E N -0.054 120.181 120.200 0.058 0.000 2.222 324 E HA 0.595 4.947 4.350 0.004 0.000 0.272 324 E C 0.391 177.027 176.600 0.060 0.000 0.982 324 E CA -0.950 55.482 56.400 0.053 0.000 0.842 324 E CB 1.738 31.462 29.700 0.040 0.000 1.144 324 E HN 0.587 nan 8.360 nan 0.000 0.397 325 G N 0.751 109.586 108.800 0.058 0.000 2.570 325 G HA2 -0.152 3.810 3.960 0.004 0.000 0.686 325 G HA3 -0.152 3.810 3.960 0.004 0.000 0.686 325 G C -0.213 174.730 174.900 0.073 0.000 1.257 325 G CA -0.472 44.662 45.100 0.056 0.000 0.846 325 G HN 0.515 nan 8.290 nan 0.000 0.627 326 T N -0.705 113.878 114.554 0.050 0.000 2.726 326 T HA 0.356 4.709 4.350 0.004 0.000 0.294 326 T C 1.922 176.640 174.700 0.030 0.000 1.013 326 T CA 0.894 63.019 62.100 0.042 0.000 0.996 326 T CB 0.819 69.691 68.868 0.006 0.000 1.016 326 T HN 0.848 nan 8.240 nan 0.000 0.529 327 K N 0.850 121.219 120.400 -0.052 0.000 2.063 327 K HA -0.121 4.202 4.320 0.004 0.000 0.208 327 K C 2.085 178.559 176.600 -0.211 0.000 1.048 327 K CA 1.535 57.631 56.287 -0.318 0.000 0.928 327 K CB -0.308 31.746 32.500 -0.742 0.000 0.713 327 K HN 0.556 nan 8.250 nan 0.000 0.442 328 I N 1.908 122.397 120.570 -0.135 0.000 2.286 328 I HA -0.249 3.924 4.170 0.004 0.000 0.248 328 I C 2.147 178.253 176.117 -0.019 0.000 1.115 328 I CA 1.473 62.721 61.300 -0.086 0.000 1.392 328 I CB -0.216 37.725 38.000 -0.099 0.000 1.065 328 I HN 0.283 nan 8.210 nan 0.000 0.418 329 Q N -0.195 119.601 119.800 -0.005 0.000 2.084 329 Q HA -0.182 4.160 4.340 0.004 0.000 0.202 329 Q C 2.329 178.358 176.000 0.049 0.000 0.978 329 Q CA 1.973 57.790 55.803 0.024 0.000 0.844 329 Q CB -0.131 28.623 28.738 0.027 0.000 0.898 329 Q HN 0.531 nan 8.270 nan 0.000 0.426 330 I N 0.275 120.884 120.570 0.065 0.000 2.233 330 I HA -0.275 3.898 4.170 0.004 0.000 0.243 330 I C 2.110 178.282 176.117 0.091 0.000 1.093 330 I CA 0.935 62.295 61.300 0.099 0.000 1.380 330 I CB -0.228 37.883 38.000 0.185 0.000 1.067 330 I HN 0.206 nan 8.210 nan 0.000 0.413 331 L N 0.280 121.552 121.223 0.083 0.000 2.046 331 L HA -0.248 4.094 4.340 0.004 0.000 0.208 331 L C 2.226 179.168 176.870 0.120 0.000 1.077 331 L CA 1.586 56.486 54.840 0.099 0.000 0.747 331 L CB -0.738 41.389 42.059 0.113 0.000 0.896 331 L HN 0.277 nan 8.230 nan 0.000 0.432 332 D N -0.106 120.416 120.400 0.202 0.000 2.178 332 D HA -0.171 4.472 4.640 0.004 0.000 0.201 332 D C 2.286 178.628 176.300 0.069 0.000 0.980 332 D CA 1.380 55.525 54.000 0.242 0.000 0.842 332 D CB 0.163 41.083 40.800 0.201 0.000 0.948 332 D HN 0.297 nan 8.370 nan 0.000 0.472 333 S N -0.791 114.935 115.700 0.043 0.000 2.428 333 S HA -0.053 4.420 4.470 0.004 0.000 0.230 333 S C 2.127 176.715 174.600 -0.019 0.000 1.014 333 S CA 0.355 58.559 58.200 0.007 0.000 0.957 333 S CB -0.493 62.719 63.200 0.019 0.000 0.784 333 S HN 0.321 nan 8.310 nan 0.000 0.499 334 L N 0.118 121.333 121.223 -0.013 0.000 2.313 334 L HA 0.243 4.586 4.340 0.004 0.000 0.214 334 L C 1.315 178.136 176.870 -0.081 0.000 1.119 334 L CA 0.748 55.569 54.840 -0.032 0.000 0.809 334 L CB -0.226 41.831 42.059 -0.003 0.000 0.933 334 L HN 0.330 nan 8.230 nan 0.000 0.449 335 L N -1.198 119.947 121.223 -0.131 0.000 2.910 335 L HA 0.155 4.497 4.340 0.004 0.000 0.252 335 L C 1.351 178.113 176.870 -0.181 0.000 1.195 335 L CA -0.036 54.688 54.840 -0.193 0.000 1.003 335 L CB -0.346 41.499 42.059 -0.357 0.000 1.328 335 L HN 0.277 nan 8.230 nan 0.000 0.540 336 N N -0.651 117.961 118.700 -0.147 0.000 2.398 336 N HA -0.051 4.692 4.740 0.004 0.000 0.188 336 N C 0.638 175.966 175.510 -0.305 0.000 1.122 336 N CA -0.247 52.697 53.050 -0.178 0.000 0.866 336 N CB 0.511 38.918 38.487 -0.134 0.000 0.970 336 N HN 0.434 nan 8.380 nan 0.000 0.462 337 E N 1.240 121.296 120.200 -0.241 0.000 2.390 337 E HA 0.005 4.358 4.350 0.004 0.000 0.261 337 E C -0.567 175.908 176.600 -0.209 0.000 1.076 337 E CA -0.221 56.022 56.400 -0.261 0.000 0.905 337 E CB 0.498 30.108 29.700 -0.149 0.000 0.984 337 E HN 0.472 nan 8.360 nan 0.000 0.427 338 H N 0.537 119.514 119.070 -0.156 0.000 2.946 338 H HA 0.372 4.931 4.556 0.005 0.000 0.365 338 H C -0.249 174.921 175.328 -0.262 0.000 1.197 338 H CA -0.867 55.101 56.048 -0.135 0.000 1.131 338 H CB 1.019 30.756 29.762 -0.041 0.000 1.849 338 H HN 0.880 nan 8.280 nan 0.000 0.555 339 H N 0.000 119.144 119.070 0.123 0.000 2.539 339 H HA 0.000 4.559 4.556 0.005 0.000 0.296 339 H CA 0.000 56.070 56.048 0.037 0.000 1.023 339 H CB 0.000 29.753 29.762 -0.014 0.000 1.292 339 H HN 0.000 nan 8.280 nan 0.000 0.496