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 2v5w_1_B DATA FIRST_RESID 10 DATA SEQUENCE SGQSLVPVYI YSPEYVSMCD SLAKIPKRAS MVHSLIEAYA LHKQMRIVKP DATA SEQUENCE KVASMEEMAT FHTDAYLQHL QKVSQEGDDD HPDSIEYGLG YDCPATEGIF DATA SEQUENCE DYAAAIGGAT ITAAQCLIDG MCKVAINWSG GWHHAKKDEA SGFCYLNDAV DATA SEQUENCE LGILRLRRKF ERILYVDLDL HHGDGVEDAF SFTSKVMTVS LHKFSPGFFP DATA SEQUENCE GTGDVSDVGL GKGRYYSVNV PIQDGIQDEK YYQICESVLK EVYQAFNPKA DATA SEQUENCE VVLQLGADTI AGDPMCSFNM TPVGIGKCLK YILQWQLATL ILGGGGFNLA DATA SEQUENCE NTARCWTYLT GVILGKTLSS EIPDHEFFTA YGPDYVLEIT PSCRPDRNEP DATA SEQUENCE HRIQQILNYI KGNLKHV 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.622 174.600 0.036 0.000 1.055 10 S CA 0.000 58.225 58.200 0.042 0.000 1.107 10 S CB 0.000 63.219 63.200 0.032 0.000 0.593 11 G N 1.005 109.823 108.800 0.030 0.000 2.176 11 G HA2 -0.255 3.707 3.960 0.003 0.000 0.253 11 G HA3 -0.255 3.707 3.960 0.003 0.000 0.253 11 G C -0.180 174.735 174.900 0.026 0.000 0.979 11 G CA 0.365 45.479 45.100 0.024 0.000 0.641 11 G HN 0.876 nan 8.290 nan 0.000 0.530 12 Q N 0.875 120.696 119.800 0.034 0.000 2.373 12 Q HA 0.575 4.917 4.340 0.003 0.000 0.255 12 Q C 0.779 176.794 176.000 0.025 0.000 0.980 12 Q CA 0.472 56.296 55.803 0.035 0.000 0.882 12 Q CB 1.090 29.858 28.738 0.049 0.000 1.249 12 Q HN 0.319 nan 8.270 nan 0.000 0.438 13 S N 0.861 116.575 115.700 0.022 0.000 2.560 13 S HA 0.037 4.509 4.470 0.003 0.000 0.284 13 S C 0.566 175.174 174.600 0.012 0.000 1.327 13 S CA -0.390 57.820 58.200 0.016 0.000 1.055 13 S CB 0.264 63.474 63.200 0.017 0.000 0.868 13 S HN 0.567 nan 8.310 nan 0.000 0.506 14 L N 5.104 126.331 121.223 0.006 0.000 2.554 14 L HA 0.210 4.552 4.340 0.003 0.000 0.226 14 L C 0.249 177.117 176.870 -0.003 0.000 1.137 14 L CA 0.272 55.112 54.840 -0.000 0.000 0.863 14 L CB -0.046 42.010 42.059 -0.005 0.000 0.985 14 L HN 0.458 nan 8.230 nan 0.000 0.451 15 V N 1.889 121.805 119.914 0.002 0.000 2.446 15 V HA 0.112 4.234 4.120 0.003 0.000 0.276 15 V C -1.908 174.193 176.094 0.011 0.000 1.030 15 V CA -1.426 60.877 62.300 0.004 0.000 1.033 15 V CB 0.056 31.884 31.823 0.009 0.000 0.993 15 V HN 0.063 nan 8.190 nan 0.000 0.477 16 P HA 0.126 nan 4.420 nan 0.000 0.268 16 P C -0.283 177.045 177.300 0.047 0.000 1.205 16 P CA -0.079 63.029 63.100 0.014 0.000 0.771 16 P CB 0.576 32.280 31.700 0.006 0.000 0.858 17 V N 4.310 124.250 119.914 0.044 0.000 2.583 17 V HA 0.096 4.218 4.120 0.003 0.000 0.287 17 V C -0.302 175.866 176.094 0.125 0.000 1.051 17 V CA 0.050 62.394 62.300 0.073 0.000 1.010 17 V CB -0.009 31.834 31.823 0.034 0.000 0.988 17 V HN 0.458 nan 8.190 nan 0.000 0.478 18 Y N 5.575 125.888 120.300 0.023 0.000 2.338 18 Y HA 0.501 5.053 4.550 0.003 0.000 0.328 18 Y C -0.093 175.865 175.900 0.097 0.000 0.965 18 Y CA -1.154 56.976 58.100 0.050 0.000 1.208 18 Y CB 0.983 39.511 38.460 0.113 0.000 1.132 18 Y HN 0.427 nan 8.280 nan 0.000 0.469 19 I N 7.744 128.176 120.570 -0.229 0.000 2.436 19 I HA 0.099 4.271 4.170 0.003 0.000 0.289 19 I C -0.772 175.197 176.117 -0.247 0.000 1.083 19 I CA 0.078 61.252 61.300 -0.210 0.000 1.372 19 I CB -0.332 37.544 38.000 -0.208 0.000 1.408 19 I HN 0.722 nan 8.210 nan 0.000 0.516 20 Y N 5.855 125.998 120.300 -0.261 0.000 2.465 20 Y HA 0.450 5.002 4.550 0.003 0.000 0.323 20 Y C -1.006 174.866 175.900 -0.048 0.000 1.191 20 Y CA -0.685 57.316 58.100 -0.164 0.000 1.082 20 Y CB 1.496 39.805 38.460 -0.252 0.000 1.334 20 Y HN 0.627 nan 8.280 nan 0.000 0.449 21 S N 5.197 120.303 115.700 -0.991 0.000 2.579 21 S HA 0.558 5.030 4.470 0.003 0.000 0.272 21 S C -2.837 171.110 174.600 -1.088 0.000 1.141 21 S CA -1.395 56.158 58.200 -1.079 0.000 0.843 21 S CB 2.534 65.502 63.200 -0.386 0.000 1.122 21 S HN 0.387 nan 8.310 nan 0.000 0.468 22 P HA -0.105 nan 4.420 nan 0.000 0.216 22 P C 0.800 178.027 177.300 -0.122 0.000 1.150 22 P CA 1.503 64.477 63.100 -0.210 0.000 0.843 22 P CB -0.009 31.678 31.700 -0.022 0.000 0.787 23 E N -1.269 118.862 120.200 -0.114 0.000 2.107 23 E HA -0.157 4.195 4.350 0.003 0.000 0.191 23 E C 2.160 178.759 176.600 -0.001 0.000 0.982 23 E CA 0.779 57.156 56.400 -0.038 0.000 0.809 23 E CB -1.115 28.572 29.700 -0.022 0.000 0.756 23 E HN 0.369 nan 8.360 nan 0.000 0.459 24 Y N 0.548 120.753 120.300 -0.158 0.000 2.145 24 Y HA -0.254 4.298 4.550 0.004 0.000 0.286 24 Y C 2.069 177.921 175.900 -0.081 0.000 1.145 24 Y CA 1.023 59.052 58.100 -0.119 0.000 1.148 24 Y CB -0.023 38.346 38.460 -0.153 0.000 0.981 24 Y HN -0.129 nan 8.280 nan 0.000 0.507 25 V N -0.327 119.490 119.914 -0.161 0.000 2.295 25 V HA -0.320 3.802 4.120 0.003 0.000 0.246 25 V C 2.350 178.373 176.094 -0.118 0.000 1.049 25 V CA 2.228 64.442 62.300 -0.144 0.000 1.024 25 V CB -0.774 31.078 31.823 0.049 0.000 0.648 25 V HN 0.438 nan 8.190 nan 0.000 0.447 26 S N -0.771 114.885 115.700 -0.073 0.000 2.382 26 S HA -0.245 4.227 4.470 0.003 0.000 0.228 26 S C 1.882 176.377 174.600 -0.175 0.000 1.027 26 S CA 2.018 60.175 58.200 -0.071 0.000 0.991 26 S CB -0.374 62.810 63.200 -0.027 0.000 0.823 26 S HN 0.495 nan 8.310 nan 0.000 0.469 27 M N 0.684 120.157 119.600 -0.212 0.000 2.067 27 M HA -0.139 4.343 4.480 0.003 0.000 0.260 27 M C 2.047 178.021 176.300 -0.543 0.000 1.069 27 M CA 1.475 56.541 55.300 -0.391 0.000 1.117 27 M CB -0.360 32.147 32.600 -0.155 0.000 1.334 27 M HN 0.343 nan 8.290 nan 0.000 0.407 28 C N 0.528 119.597 119.300 -0.384 0.000 2.432 28 C HA -0.105 4.357 4.460 0.003 0.000 0.282 28 C C 1.893 176.758 174.990 -0.209 0.000 1.388 28 C CA 0.592 59.428 59.018 -0.303 0.000 1.777 28 C CB -1.301 26.244 27.740 -0.324 0.000 1.882 28 C HN 0.546 nan 8.230 nan 0.000 0.520 29 D N 0.649 120.934 120.400 -0.192 0.000 2.310 29 D HA -0.053 4.590 4.640 0.003 0.000 0.212 29 D C 2.066 178.279 176.300 -0.145 0.000 0.965 29 D CA 0.923 54.856 54.000 -0.113 0.000 0.879 29 D CB -0.196 40.570 40.800 -0.056 0.000 0.921 29 D HN 0.382 nan 8.370 nan 0.000 0.510 30 S N -0.120 115.410 115.700 -0.285 0.000 2.558 30 S HA 0.060 4.533 4.470 0.003 0.000 0.217 30 S C 0.565 175.074 174.600 -0.152 0.000 0.975 30 S CA -0.342 57.701 58.200 -0.261 0.000 0.912 30 S CB 0.348 63.236 63.200 -0.519 0.000 0.776 30 S HN 0.091 nan 8.310 nan 0.000 0.526 31 L N 1.705 122.836 121.223 -0.154 0.000 2.490 31 L HA 0.179 4.521 4.340 0.003 0.000 0.274 31 L C 1.448 178.288 176.870 -0.049 0.000 1.201 31 L CA 0.055 54.851 54.840 -0.073 0.000 0.869 31 L CB -0.074 41.928 42.059 -0.096 0.000 1.123 31 L HN 0.119 nan 8.230 nan 0.000 0.484 32 A N 3.935 126.732 122.820 -0.039 0.000 1.902 32 A HA -0.109 4.213 4.320 0.003 0.000 0.217 32 A C 1.838 179.348 177.584 -0.124 0.000 1.181 32 A CA 1.268 53.267 52.037 -0.063 0.000 0.623 32 A CB -0.274 18.694 19.000 -0.054 0.000 0.818 32 A HN 0.695 nan 8.150 nan 0.000 0.443 33 K N -0.357 119.923 120.400 -0.201 0.000 2.459 33 K HA 0.155 4.477 4.320 0.003 0.000 0.193 33 K C 0.599 177.172 176.600 -0.044 0.000 1.030 33 K CA 0.722 56.836 56.287 -0.289 0.000 1.026 33 K CB -0.136 31.907 32.500 -0.761 0.000 0.809 33 K HN 0.811 nan 8.250 nan 0.000 0.504 34 I N -1.461 119.119 120.570 0.017 0.000 2.864 34 I HA 0.275 4.447 4.170 0.003 0.000 0.328 34 I C -2.817 173.311 176.117 0.019 0.000 1.436 34 I CA -2.108 59.238 61.300 0.076 0.000 0.821 34 I CB 1.247 39.353 38.000 0.177 0.000 2.121 34 I HN -0.314 nan 8.210 nan 0.000 0.582 35 P HA 0.060 nan 4.420 nan 0.000 0.264 35 P C 0.048 177.335 177.300 -0.021 0.000 1.193 35 P CA 0.568 63.657 63.100 -0.018 0.000 0.763 35 P CB 0.663 32.355 31.700 -0.014 0.000 0.810 36 K N 0.323 120.712 120.400 -0.019 0.000 3.529 36 K HA -0.274 4.048 4.320 0.003 0.000 0.313 36 K C 1.529 178.070 176.600 -0.098 0.000 1.316 36 K CA 1.208 57.479 56.287 -0.026 0.000 0.988 36 K CB -1.242 31.260 32.500 0.003 0.000 1.252 36 K HN 0.395 nan 8.250 nan 0.000 0.438 37 R N 1.117 121.578 120.500 -0.064 0.000 2.081 37 R HA -0.087 4.255 4.340 0.003 0.000 0.235 37 R C 2.297 178.591 176.300 -0.010 0.000 1.131 37 R CA 1.660 57.716 56.100 -0.073 0.000 0.960 37 R CB -0.172 30.116 30.300 -0.021 0.000 0.856 37 R HN 0.382 nan 8.270 nan 0.000 0.436 38 A N -0.187 122.662 122.820 0.048 0.000 1.933 38 A HA -0.123 4.199 4.320 0.003 0.000 0.218 38 A C 2.173 179.843 177.584 0.142 0.000 1.175 38 A CA 1.830 53.933 52.037 0.110 0.000 0.628 38 A CB -0.421 18.600 19.000 0.034 0.000 0.814 38 A HN 0.374 nan 8.150 nan 0.000 0.444 39 S N -0.607 115.152 115.700 0.098 0.000 2.368 39 S HA -0.107 4.365 4.470 0.003 0.000 0.224 39 S C 2.020 176.690 174.600 0.116 0.000 1.029 39 S CA 1.630 59.954 58.200 0.206 0.000 0.988 39 S CB -0.367 63.013 63.200 0.300 0.000 0.838 39 S HN 0.585 nan 8.310 nan 0.000 0.462 40 M N 0.538 119.975 119.600 -0.271 0.000 2.117 40 M HA -0.097 4.385 4.480 0.003 0.000 0.262 40 M C 2.113 178.412 176.300 -0.002 0.000 1.065 40 M CA 1.217 56.282 55.300 -0.391 0.000 1.114 40 M CB -0.589 31.693 32.600 -0.529 0.000 1.361 40 M HN 0.157 nan 8.290 nan 0.000 0.408 41 V N -0.607 119.338 119.914 0.053 0.000 2.307 41 V HA -0.288 3.834 4.120 0.003 0.000 0.245 41 V C 2.311 178.519 176.094 0.189 0.000 1.045 41 V CA 2.366 64.738 62.300 0.121 0.000 1.024 41 V CB -0.915 31.043 31.823 0.225 0.000 0.651 41 V HN 0.482 nan 8.190 nan 0.000 0.449 42 H N -0.014 119.170 119.070 0.191 0.000 2.353 42 H HA -0.137 4.421 4.556 0.003 0.000 0.300 42 H C 2.540 177.926 175.328 0.097 0.000 1.090 42 H CA 2.010 58.180 56.048 0.202 0.000 1.327 42 H CB -0.258 29.636 29.762 0.220 0.000 1.383 42 H HN 0.362 nan 8.280 nan 0.000 0.508 43 S N -0.958 114.771 115.700 0.048 0.000 2.402 43 S HA -0.097 4.375 4.470 0.003 0.000 0.229 43 S C 2.080 176.592 174.600 -0.147 0.000 1.021 43 S CA 1.076 59.295 58.200 0.031 0.000 0.974 43 S CB -0.421 63.063 63.200 0.474 0.000 0.800 43 S HN 0.401 nan 8.310 nan 0.000 0.484 44 L N 1.303 122.441 121.223 -0.140 0.000 2.095 44 L HA 0.256 4.598 4.340 0.003 0.000 0.204 44 L C 2.013 178.840 176.870 -0.072 0.000 1.080 44 L CA 1.390 56.075 54.840 -0.258 0.000 0.759 44 L CB -0.556 41.425 42.059 -0.130 0.000 0.914 44 L HN 0.359 nan 8.230 nan 0.000 0.439 45 I N -0.266 120.261 120.570 -0.071 0.000 2.163 45 I HA -0.344 3.828 4.170 0.003 0.000 0.243 45 I C 2.537 178.592 176.117 -0.103 0.000 1.085 45 I CA 1.898 63.161 61.300 -0.061 0.000 1.347 45 I CB -0.356 37.600 38.000 -0.074 0.000 1.044 45 I HN 0.442 nan 8.210 nan 0.000 0.408 46 E N 1.321 121.323 120.200 -0.329 0.000 2.077 46 E HA -0.262 4.090 4.350 0.003 0.000 0.193 46 E C 2.224 178.743 176.600 -0.135 0.000 0.989 46 E CA 1.427 57.583 56.400 -0.407 0.000 0.800 46 E CB -0.085 29.171 29.700 -0.741 0.000 0.746 46 E HN 0.486 nan 8.360 nan 0.000 0.452 47 A N -0.068 122.646 122.820 -0.177 0.000 1.972 47 A HA -0.146 4.176 4.320 0.003 0.000 0.219 47 A C 1.565 179.026 177.584 -0.204 0.000 1.169 47 A CA 1.071 52.994 52.037 -0.190 0.000 0.635 47 A CB -0.686 18.114 19.000 -0.332 0.000 0.810 47 A HN 0.456 nan 8.150 nan 0.000 0.446 48 Y N -1.266 118.970 120.300 -0.107 0.000 2.529 48 Y HA 0.305 4.857 4.550 0.003 0.000 0.290 48 Y C 1.627 177.508 175.900 -0.031 0.000 1.177 48 Y CA 0.309 58.370 58.100 -0.065 0.000 1.305 48 Y CB -0.124 38.292 38.460 -0.074 0.000 1.047 48 Y HN 0.508 nan 8.280 nan 0.000 0.522 49 A N -0.587 122.309 122.820 0.126 0.000 2.887 49 A HA -0.249 4.073 4.320 0.003 0.000 0.257 49 A C 1.229 178.837 177.584 0.041 0.000 1.372 49 A CA 1.135 53.235 52.037 0.106 0.000 0.879 49 A CB -2.138 16.873 19.000 0.017 0.000 1.082 49 A HN 0.526 nan 8.150 nan 0.000 0.703 50 L N -1.310 119.966 121.223 0.089 0.000 2.217 50 L HA -0.116 4.226 4.340 0.003 0.000 0.211 50 L C 2.381 179.204 176.870 -0.078 0.000 1.107 50 L CA 1.729 56.558 54.840 -0.018 0.000 0.783 50 L CB -0.749 41.286 42.059 -0.039 0.000 0.919 50 L HN 0.937 nan 8.230 nan 0.000 0.442 51 H N -0.532 118.417 119.070 -0.203 0.000 2.456 51 H HA -0.126 4.433 4.556 0.004 0.000 0.296 51 H C 1.991 177.275 175.328 -0.073 0.000 1.079 51 H CA 0.946 56.871 56.048 -0.205 0.000 1.322 51 H CB -0.244 29.416 29.762 -0.169 0.000 1.388 51 H HN 0.178 nan 8.280 nan 0.000 0.538 52 K N 0.408 120.448 120.400 -0.600 0.000 2.209 52 K HA -0.122 4.200 4.320 0.003 0.000 0.204 52 K C 1.679 178.176 176.600 -0.171 0.000 1.048 52 K CA 1.583 57.632 56.287 -0.396 0.000 0.940 52 K CB 0.047 32.323 32.500 -0.374 0.000 0.729 52 K HN 0.587 nan 8.250 nan 0.000 0.451 53 Q N -0.374 119.348 119.800 -0.130 0.000 2.320 53 Q HA 0.181 4.523 4.340 0.003 0.000 0.201 53 Q C 0.171 176.145 176.000 -0.043 0.000 0.910 53 Q CA 0.098 55.857 55.803 -0.072 0.000 0.946 53 Q CB 0.414 29.114 28.738 -0.064 0.000 1.062 53 Q HN 0.239 nan 8.270 nan 0.000 0.503 54 M N -0.140 119.441 119.600 -0.033 0.000 2.761 54 M HA 0.419 4.901 4.480 0.003 0.000 0.305 54 M C -0.498 175.841 176.300 0.064 0.000 1.235 54 M CA -0.922 54.390 55.300 0.019 0.000 0.850 54 M CB 2.227 34.841 32.600 0.022 0.000 1.744 54 M HN -0.182 nan 8.290 nan 0.000 0.480 55 R N 1.595 122.152 120.500 0.095 0.000 2.215 55 R HA 0.509 4.851 4.340 0.003 0.000 0.337 55 R C -1.339 175.062 176.300 0.167 0.000 1.010 55 R CA -0.222 55.941 56.100 0.106 0.000 0.871 55 R CB 0.141 30.484 30.300 0.072 0.000 1.134 55 R HN 0.647 nan 8.270 nan 0.000 0.477 56 I N 5.197 125.891 120.570 0.207 0.000 2.452 56 I HA 0.104 4.276 4.170 0.003 0.000 0.287 56 I C -0.410 175.811 176.117 0.173 0.000 1.079 56 I CA -0.364 61.105 61.300 0.282 0.000 1.387 56 I CB 1.239 39.456 38.000 0.361 0.000 1.404 56 I HN 0.319 nan 8.210 nan 0.000 0.522 57 V N 6.973 126.962 119.914 0.126 0.000 2.444 57 V HA 0.204 4.326 4.120 0.003 0.000 0.294 57 V C 0.169 176.254 176.094 -0.014 0.000 1.022 57 V CA -1.020 61.307 62.300 0.044 0.000 0.850 57 V CB 1.696 33.529 31.823 0.017 0.000 0.992 57 V HN 0.640 nan 8.190 nan 0.000 0.426 58 K N 7.231 127.612 120.400 -0.032 0.000 2.472 58 K HA 0.169 4.491 4.320 0.003 0.000 0.280 58 K C -2.219 174.292 176.600 -0.148 0.000 1.028 58 K CA -0.827 55.400 56.287 -0.100 0.000 1.045 58 K CB 0.590 33.047 32.500 -0.073 0.000 0.902 58 K HN 0.406 nan 8.250 nan 0.000 0.478 59 P HA 0.075 nan 4.420 nan 0.000 0.276 59 P C -1.325 175.858 177.300 -0.194 0.000 1.230 59 P CA -0.099 62.821 63.100 -0.300 0.000 0.776 59 P CB 0.802 32.125 31.700 -0.628 0.000 0.888 60 K N 1.530 121.849 120.400 -0.135 0.000 2.174 60 K HA 0.347 4.669 4.320 0.003 0.000 0.275 60 K C -0.099 176.454 176.600 -0.079 0.000 1.015 60 K CA -0.975 55.262 56.287 -0.084 0.000 0.933 60 K CB 0.843 33.312 32.500 -0.052 0.000 1.025 60 K HN 0.200 nan 8.250 nan 0.000 0.463 61 V N 2.286 122.169 119.914 -0.051 0.000 2.715 61 V HA 0.075 4.197 4.120 0.003 0.000 0.299 61 V C 0.489 176.567 176.094 -0.026 0.000 1.054 61 V CA -0.508 61.770 62.300 -0.037 0.000 1.077 61 V CB 0.988 32.799 31.823 -0.020 0.000 0.972 61 V HN 0.894 nan 8.190 nan 0.000 0.484 62 A N 4.404 127.209 122.820 -0.026 0.000 2.450 62 A HA 0.479 4.801 4.320 0.003 0.000 0.255 62 A C 0.775 178.360 177.584 0.001 0.000 1.096 62 A CA 0.074 52.108 52.037 -0.005 0.000 0.778 62 A CB 0.022 19.024 19.000 0.004 0.000 1.031 62 A HN 1.163 nan 8.150 nan 0.000 0.494 63 S N 2.882 118.597 115.700 0.025 0.000 2.593 63 S HA 0.208 4.680 4.470 0.003 0.000 0.269 63 S C 1.137 175.777 174.600 0.067 0.000 1.334 63 S CA 0.191 58.417 58.200 0.043 0.000 1.015 63 S CB 0.377 63.602 63.200 0.040 0.000 0.912 63 S HN 0.749 nan 8.310 nan 0.000 0.541 64 M N 1.336 120.991 119.600 0.093 0.000 2.089 64 M HA -0.164 4.318 4.480 0.003 0.000 0.257 64 M C 2.104 178.463 176.300 0.099 0.000 1.071 64 M CA 2.303 57.675 55.300 0.119 0.000 1.096 64 M CB -1.108 31.555 32.600 0.106 0.000 1.330 64 M HN 1.000 nan 8.290 nan 0.000 0.403 65 E N -0.548 119.698 120.200 0.076 0.000 2.077 65 E HA -0.259 4.093 4.350 0.003 0.000 0.193 65 E C 1.855 178.506 176.600 0.084 0.000 0.989 65 E CA 1.745 58.188 56.400 0.071 0.000 0.800 65 E CB -0.223 29.509 29.700 0.053 0.000 0.746 65 E HN 0.700 nan 8.360 nan 0.000 0.452 66 E N -0.060 120.189 120.200 0.081 0.000 2.077 66 E HA -0.191 4.161 4.350 0.003 0.000 0.193 66 E C 2.173 178.853 176.600 0.133 0.000 0.989 66 E CA 1.590 58.045 56.400 0.092 0.000 0.800 66 E CB -0.067 29.676 29.700 0.072 0.000 0.746 66 E HN 0.367 nan 8.360 nan 0.000 0.452 67 M N -0.175 119.512 119.600 0.145 0.000 2.296 67 M HA -0.075 4.407 4.480 0.003 0.000 0.265 67 M C 2.070 178.532 176.300 0.269 0.000 1.064 67 M CA 1.068 56.502 55.300 0.222 0.000 1.109 67 M CB 0.163 32.864 32.600 0.170 0.000 1.396 67 M HN 0.063 nan 8.290 nan 0.000 0.430 68 A N -0.056 122.876 122.820 0.186 0.000 2.238 68 A HA -0.008 4.314 4.320 0.003 0.000 0.208 68 A C 2.027 179.687 177.584 0.128 0.000 1.177 68 A CA 1.121 53.252 52.037 0.158 0.000 0.804 68 A CB -0.973 18.095 19.000 0.114 0.000 0.823 68 A HN 0.564 nan 8.150 nan 0.000 0.482 69 T N -3.683 110.957 114.554 0.144 0.000 2.881 69 T HA -0.120 4.232 4.350 0.003 0.000 0.270 69 T C 1.385 176.192 174.700 0.180 0.000 1.068 69 T CA 1.614 63.797 62.100 0.137 0.000 1.131 69 T CB -0.301 68.646 68.868 0.132 0.000 0.871 69 T HN 0.400 nan 8.240 nan 0.000 0.479 70 F N 1.024 120.974 119.950 0.000 0.000 2.549 70 F HA 0.358 4.887 4.527 0.003 0.000 0.275 70 F C 0.977 176.689 175.800 -0.147 0.000 0.990 70 F CA -0.809 57.117 58.000 -0.124 0.000 1.274 70 F CB 0.194 39.057 39.000 -0.228 0.000 1.064 70 F HN 0.074 nan 8.300 nan 0.000 0.715 71 H N 1.399 120.404 119.070 -0.108 0.000 2.562 71 H HA 0.243 4.801 4.556 0.003 0.000 0.352 71 H C 0.371 175.669 175.328 -0.050 0.000 1.125 71 H CA 0.592 56.548 56.048 -0.153 0.000 1.379 71 H CB 1.000 30.839 29.762 0.129 0.000 1.464 71 H HN 0.129 nan 8.280 nan 0.000 0.563 72 T N -0.520 114.093 114.554 0.098 0.000 2.898 72 T HA 0.005 4.357 4.350 0.003 0.000 0.301 72 T C 0.977 175.756 174.700 0.132 0.000 1.049 72 T CA -0.799 61.356 62.100 0.091 0.000 1.095 72 T CB 0.814 69.733 68.868 0.084 0.000 0.976 72 T HN 0.437 nan 8.240 nan 0.000 0.539 73 D N 1.550 121.997 120.400 0.079 0.000 2.183 73 D HA -0.041 4.601 4.640 0.003 0.000 0.203 73 D C 2.313 178.625 176.300 0.020 0.000 0.969 73 D CA 1.315 55.344 54.000 0.049 0.000 0.842 73 D CB -0.443 40.376 40.800 0.031 0.000 0.957 73 D HN 0.762 nan 8.370 nan 0.000 0.484 74 A N 0.735 123.586 122.820 0.052 0.000 1.902 74 A HA -0.225 4.097 4.320 0.003 0.000 0.217 74 A C 2.158 179.692 177.584 -0.082 0.000 1.181 74 A CA 1.179 53.245 52.037 0.048 0.000 0.623 74 A CB -0.935 18.157 19.000 0.153 0.000 0.818 74 A HN 0.308 nan 8.150 nan 0.000 0.443 75 Y N 0.473 120.677 120.300 -0.160 0.000 2.163 75 Y HA -0.097 4.455 4.550 0.003 0.000 0.288 75 Y C 1.927 177.686 175.900 -0.234 0.000 1.136 75 Y CA 1.623 59.500 58.100 -0.372 0.000 1.147 75 Y CB -0.450 37.961 38.460 -0.083 0.000 0.987 75 Y HN 0.192 nan 8.280 nan 0.000 0.509 76 L N 0.065 121.149 121.223 -0.231 0.000 2.079 76 L HA -0.299 4.043 4.340 0.003 0.000 0.210 76 L C 2.454 179.142 176.870 -0.303 0.000 1.081 76 L CA 1.903 56.612 54.840 -0.217 0.000 0.752 76 L CB -0.594 41.483 42.059 0.030 0.000 0.896 76 L HN 0.324 nan 8.230 nan 0.000 0.433 77 Q N -1.615 118.026 119.800 -0.264 0.000 2.230 77 Q HA -0.204 4.138 4.340 0.003 0.000 0.202 77 Q C 2.010 177.799 176.000 -0.352 0.000 0.963 77 Q CA 1.117 56.744 55.803 -0.293 0.000 0.866 77 Q CB -0.061 28.573 28.738 -0.174 0.000 0.931 77 Q HN 0.523 nan 8.270 nan 0.000 0.452 78 H N 0.270 119.047 119.070 -0.488 0.000 2.326 78 H HA -0.118 4.440 4.556 0.003 0.000 0.301 78 H C 1.849 176.888 175.328 -0.481 0.000 1.081 78 H CA 1.255 56.988 56.048 -0.525 0.000 1.334 78 H CB 0.007 29.280 29.762 -0.814 0.000 1.385 78 H HN 0.140 nan 8.280 nan 0.000 0.504 79 L N 0.868 121.815 121.223 -0.460 0.000 1.989 79 L HA -0.208 4.134 4.340 0.003 0.000 0.211 79 L C 2.563 179.219 176.870 -0.357 0.000 1.071 79 L CA 2.216 56.852 54.840 -0.340 0.000 0.749 79 L CB -1.003 40.855 42.059 -0.334 0.000 0.890 79 L HN 0.483 nan 8.230 nan 0.000 0.431 80 Q N -0.662 118.763 119.800 -0.624 0.000 2.152 80 Q HA -0.312 4.030 4.340 0.003 0.000 0.206 80 Q C 2.323 177.995 176.000 -0.547 0.000 0.985 80 Q CA 2.284 57.506 55.803 -0.968 0.000 0.863 80 Q CB -0.123 27.769 28.738 -1.410 0.000 0.904 80 Q HN 0.547 nan 8.270 nan 0.000 0.422 81 K N -0.225 119.882 120.400 -0.488 0.000 2.001 81 K HA -0.133 4.189 4.320 0.003 0.000 0.208 81 K C 1.964 178.358 176.600 -0.344 0.000 1.048 81 K CA 1.599 57.652 56.287 -0.390 0.000 0.932 81 K CB -0.081 32.166 32.500 -0.423 0.000 0.715 81 K HN 0.278 nan 8.250 nan 0.000 0.437 82 V N -1.359 118.304 119.914 -0.420 0.000 2.809 82 V HA -0.084 4.038 4.120 0.003 0.000 0.256 82 V C 2.075 178.052 176.094 -0.194 0.000 1.080 82 V CA 1.906 64.033 62.300 -0.288 0.000 1.102 82 V CB -0.280 31.366 31.823 -0.295 0.000 0.705 82 V HN 0.316 nan 8.190 nan 0.000 0.475 83 S N -0.232 115.337 115.700 -0.219 0.000 2.402 83 S HA -0.204 4.268 4.470 0.003 0.000 0.229 83 S C 2.045 176.543 174.600 -0.169 0.000 1.021 83 S CA 1.708 59.793 58.200 -0.191 0.000 0.974 83 S CB -0.346 62.757 63.200 -0.163 0.000 0.800 83 S HN 0.780 nan 8.310 nan 0.000 0.484 84 Q N 0.296 119.995 119.800 -0.168 0.000 2.029 84 Q HA -0.180 4.162 4.340 0.003 0.000 0.209 84 Q C 1.368 177.310 176.000 -0.097 0.000 0.999 84 Q CA 1.991 57.716 55.803 -0.130 0.000 0.857 84 Q CB -0.184 28.477 28.738 -0.129 0.000 0.926 84 Q HN 0.712 nan 8.270 nan 0.000 0.415 85 E N -1.597 118.552 120.200 -0.086 0.000 2.562 85 E HA 0.232 4.584 4.350 0.003 0.000 0.214 85 E C 0.154 176.724 176.600 -0.050 0.000 0.979 85 E CA 0.266 56.632 56.400 -0.058 0.000 1.002 85 E CB 1.361 31.037 29.700 -0.041 0.000 1.048 85 E HN 0.408 nan 8.360 nan 0.000 0.488 86 G N 3.326 112.085 108.800 -0.068 0.000 2.326 86 G HA2 -0.239 3.723 3.960 0.003 0.000 0.286 86 G HA3 -0.239 3.723 3.960 0.003 0.000 0.286 86 G C -0.495 174.395 174.900 -0.017 0.000 1.096 86 G CA 0.290 45.361 45.100 -0.049 0.000 1.003 86 G HN 0.265 nan 8.290 nan 0.000 0.503 87 D N 0.063 120.452 120.400 -0.019 0.000 2.383 87 D HA 0.330 4.972 4.640 0.003 0.000 0.245 87 D C 0.798 177.136 176.300 0.062 0.000 1.263 87 D CA -0.444 53.569 54.000 0.022 0.000 0.936 87 D CB 0.473 41.290 40.800 0.028 0.000 1.053 87 D HN 0.185 nan 8.370 nan 0.000 0.507 88 D N 2.136 122.577 120.400 0.068 0.000 2.395 88 D HA 0.029 4.671 4.640 0.003 0.000 0.226 88 D C 0.030 176.395 176.300 0.109 0.000 1.146 88 D CA -0.012 54.046 54.000 0.096 0.000 0.830 88 D CB 0.264 41.112 40.800 0.081 0.000 0.958 88 D HN 0.264 nan 8.370 nan 0.000 0.501 89 D N -1.163 119.305 120.400 0.113 0.000 2.556 89 D HA -0.029 4.613 4.640 0.003 0.000 0.237 89 D C -0.490 175.879 176.300 0.114 0.000 1.296 89 D CA -0.292 53.764 54.000 0.093 0.000 0.807 89 D CB 0.002 40.833 40.800 0.052 0.000 1.084 89 D HN 0.170 nan 8.370 nan 0.000 0.510 90 H N 1.666 120.791 119.070 0.090 0.000 2.767 90 H HA 0.137 4.695 4.556 0.003 0.000 0.316 90 H C -1.453 173.958 175.328 0.137 0.000 1.059 90 H CA -1.111 55.007 56.048 0.116 0.000 1.461 90 H CB 1.781 31.632 29.762 0.149 0.000 1.475 90 H HN 0.003 nan 8.280 nan 0.000 0.531 91 P HA -0.138 nan 4.420 nan 0.000 0.219 91 P C 0.550 177.967 177.300 0.195 0.000 1.146 91 P CA 0.981 64.127 63.100 0.078 0.000 0.808 91 P CB 0.530 32.212 31.700 -0.031 0.000 0.779 92 D N -0.889 119.781 120.400 0.451 0.000 2.317 92 D HA -0.022 4.620 4.640 0.003 0.000 0.211 92 D C 2.047 178.403 176.300 0.093 0.000 0.966 92 D CA 0.607 54.761 54.000 0.255 0.000 0.876 92 D CB -0.436 40.582 40.800 0.363 0.000 0.927 92 D HN 0.089 nan 8.370 nan 0.000 0.519 93 S N 0.621 116.491 115.700 0.283 0.000 2.383 93 S HA -0.118 4.354 4.470 0.003 0.000 0.229 93 S C 1.957 176.641 174.600 0.141 0.000 1.030 93 S CA 0.301 58.659 58.200 0.264 0.000 1.002 93 S CB -0.112 63.317 63.200 0.381 0.000 0.829 93 S HN 0.348 nan 8.310 nan 0.000 0.467 94 I N 1.241 121.866 120.570 0.091 0.000 2.286 94 I HA -0.206 3.966 4.170 0.003 0.000 0.248 94 I C 2.253 178.356 176.117 -0.023 0.000 1.115 94 I CA 1.490 62.818 61.300 0.048 0.000 1.392 94 I CB -0.068 37.955 38.000 0.037 0.000 1.065 94 I HN 0.156 nan 8.210 nan 0.000 0.418 95 E N 0.422 120.550 120.200 -0.119 0.000 2.085 95 E HA -0.234 4.119 4.350 0.003 0.000 0.194 95 E C 1.377 177.789 176.600 -0.313 0.000 0.994 95 E CA 1.649 57.882 56.400 -0.278 0.000 0.801 95 E CB -0.282 29.124 29.700 -0.490 0.000 0.743 95 E HN 0.624 nan 8.360 nan 0.000 0.453 96 Y N -0.925 119.335 120.300 -0.066 0.000 2.462 96 Y HA 0.272 4.824 4.550 0.003 0.000 0.293 96 Y C 1.528 177.459 175.900 0.053 0.000 1.195 96 Y CA 0.454 58.551 58.100 -0.004 0.000 1.276 96 Y CB 0.317 38.769 38.460 -0.014 0.000 1.082 96 Y HN 0.154 nan 8.280 nan 0.000 0.514 97 G N -0.386 108.490 108.800 0.127 0.000 2.184 97 G HA2 -0.255 3.707 3.960 0.003 0.000 0.264 97 G HA3 -0.255 3.707 3.960 0.003 0.000 0.264 97 G C -0.088 174.884 174.900 0.120 0.000 0.975 97 G CA -0.122 45.034 45.100 0.093 0.000 0.642 97 G HN 0.093 nan 8.290 nan 0.000 0.536 98 L N 0.443 121.782 121.223 0.192 0.000 2.371 98 L HA 0.737 5.079 4.340 0.003 0.000 0.272 98 L C 1.160 178.132 176.870 0.170 0.000 1.124 98 L CA 1.297 56.262 54.840 0.209 0.000 0.816 98 L CB 0.411 42.649 42.059 0.298 0.000 1.129 98 L HN 0.839 nan 8.230 nan 0.000 0.448 99 G N 1.823 110.719 108.800 0.160 0.000 2.566 99 G HA2 -0.079 3.883 3.960 0.003 0.000 0.138 99 G HA3 -0.079 3.883 3.960 0.003 0.000 0.138 99 G C 0.054 175.064 174.900 0.183 0.000 1.133 99 G CA 0.026 45.223 45.100 0.161 0.000 1.037 99 G HN 0.347 nan 8.290 nan 0.000 0.491 100 Y N 1.484 121.815 120.300 0.052 0.000 2.070 100 Y HA -0.029 4.523 4.550 0.003 0.000 0.280 100 Y C 2.574 178.509 175.900 0.059 0.000 1.148 100 Y CA 2.891 61.016 58.100 0.041 0.000 1.125 100 Y CB -0.255 38.218 38.460 0.022 0.000 0.975 100 Y HN 0.351 nan 8.280 nan 0.000 0.492 101 D N -0.960 119.411 120.400 -0.047 0.000 2.117 101 D HA -0.092 4.550 4.640 0.003 0.000 0.198 101 D C 0.368 176.705 176.300 0.063 0.000 0.982 101 D CA 1.368 55.361 54.000 -0.012 0.000 0.828 101 D CB -0.316 40.442 40.800 -0.069 0.000 0.967 101 D HN 0.224 nan 8.370 nan 0.000 0.464 102 C N 3.289 122.593 119.300 0.006 0.000 2.787 102 C HA 0.331 4.794 4.460 0.003 0.000 0.265 102 C C -2.304 172.806 174.990 0.200 0.000 1.190 102 C CA -1.687 57.301 59.018 -0.050 0.000 1.616 102 C CB 0.181 27.698 27.740 -0.371 0.000 1.732 102 C HN 0.137 nan 8.230 nan 0.000 0.433 103 P HA 0.157 nan 4.420 nan 0.000 0.269 103 P C -0.162 177.288 177.300 0.250 0.000 1.215 103 P CA 0.507 63.727 63.100 0.201 0.000 0.780 103 P CB 0.791 32.559 31.700 0.114 0.000 0.898 104 A N 2.025 124.944 122.820 0.166 0.000 3.004 104 A HA 0.309 4.631 4.320 0.003 0.000 0.286 104 A C 0.882 178.469 177.584 0.006 0.000 1.632 104 A CA -0.170 51.920 52.037 0.088 0.000 1.339 104 A CB -1.307 17.744 19.000 0.084 0.000 1.136 104 A HN 0.559 nan 8.150 nan 0.000 0.577 105 T N 0.068 114.600 114.554 -0.038 0.000 2.913 105 T HA 0.249 4.602 4.350 0.003 0.000 0.297 105 T C 0.200 174.828 174.700 -0.121 0.000 1.029 105 T CA -0.396 61.675 62.100 -0.049 0.000 1.104 105 T CB 0.469 69.335 68.868 -0.004 0.000 0.964 105 T HN 0.677 nan 8.240 nan 0.000 0.532 106 E N 1.645 121.793 120.200 -0.088 0.000 2.480 106 E HA 0.324 4.676 4.350 0.003 0.000 0.258 106 E C 1.379 177.823 176.600 -0.260 0.000 0.984 106 E CA 0.935 57.258 56.400 -0.128 0.000 0.930 106 E CB -0.571 29.091 29.700 -0.064 0.000 0.936 106 E HN 1.120 nan 8.360 nan 0.000 0.466 107 G N 3.988 112.570 108.800 -0.364 0.000 2.176 107 G HA2 -0.326 3.636 3.960 0.003 0.000 0.253 107 G HA3 -0.326 3.636 3.960 0.003 0.000 0.253 107 G C 0.795 175.037 174.900 -1.097 0.000 0.979 107 G CA 0.442 45.146 45.100 -0.660 0.000 0.641 107 G HN 0.752 nan 8.290 nan 0.000 0.530 108 I N -2.483 117.629 120.570 -0.763 0.000 2.264 108 I HA -0.027 4.145 4.170 0.003 0.000 0.248 108 I C 2.258 178.099 176.117 -0.460 0.000 1.111 108 I CA 1.932 62.828 61.300 -0.673 0.000 1.382 108 I CB -0.519 37.097 38.000 -0.641 0.000 1.060 108 I HN 0.143 nan 8.210 nan 0.000 0.418 109 F N 2.802 122.490 119.950 -0.436 0.000 2.126 109 F HA -0.229 4.300 4.527 0.003 0.000 0.299 109 F C 2.166 177.834 175.800 -0.220 0.000 1.096 109 F CA 1.960 59.783 58.000 -0.295 0.000 1.255 109 F CB -0.386 38.456 39.000 -0.263 0.000 0.997 109 F HN 0.100 nan 8.300 nan 0.000 0.479 110 D N -0.736 119.528 120.400 -0.225 0.000 2.117 110 D HA -0.194 4.448 4.640 0.003 0.000 0.198 110 D C 2.217 178.491 176.300 -0.043 0.000 0.982 110 D CA 1.339 55.244 54.000 -0.157 0.000 0.828 110 D CB -0.569 40.191 40.800 -0.068 0.000 0.967 110 D HN 0.316 nan 8.370 nan 0.000 0.464 111 Y N 1.522 121.737 120.300 -0.141 0.000 2.181 111 Y HA -0.075 4.477 4.550 0.003 0.000 0.288 111 Y C 2.609 178.433 175.900 -0.127 0.000 1.146 111 Y CA 0.184 58.210 58.100 -0.124 0.000 1.164 111 Y CB -1.313 37.046 38.460 -0.167 0.000 0.982 111 Y HN -0.082 nan 8.280 nan 0.000 0.515 112 A N 0.094 122.868 122.820 -0.076 0.000 1.898 112 A HA 0.006 4.329 4.320 0.003 0.000 0.216 112 A C 2.530 180.042 177.584 -0.119 0.000 1.181 112 A CA 1.665 53.645 52.037 -0.094 0.000 0.620 112 A CB -1.101 17.807 19.000 -0.153 0.000 0.819 112 A HN 0.361 nan 8.150 nan 0.000 0.442 113 A N -0.059 122.579 122.820 -0.304 0.000 1.933 113 A HA 0.164 4.486 4.320 0.003 0.000 0.218 113 A C 2.463 180.005 177.584 -0.071 0.000 1.175 113 A CA 2.000 53.878 52.037 -0.265 0.000 0.628 113 A CB -0.905 17.827 19.000 -0.447 0.000 0.814 113 A HN 0.997 nan 8.150 nan 0.000 0.444 114 A N -0.161 122.664 122.820 0.008 0.000 1.898 114 A HA -0.051 4.271 4.320 0.003 0.000 0.216 114 A C 2.108 179.802 177.584 0.184 0.000 1.181 114 A CA 1.506 53.607 52.037 0.107 0.000 0.620 114 A CB -0.539 18.599 19.000 0.229 0.000 0.819 114 A HN 0.484 nan 8.150 nan 0.000 0.442 115 I N -0.448 120.282 120.570 0.267 0.000 2.252 115 I HA -0.148 4.024 4.170 0.003 0.000 0.245 115 I C 2.664 178.912 176.117 0.217 0.000 1.102 115 I CA 1.037 62.550 61.300 0.354 0.000 1.385 115 I CB -0.453 37.770 38.000 0.371 0.000 1.064 115 I HN 0.391 nan 8.210 nan 0.000 0.414 116 G N 0.338 109.230 108.800 0.153 0.000 2.402 116 G HA2 -0.175 3.787 3.960 0.003 0.000 0.216 116 G HA3 -0.175 3.787 3.960 0.003 0.000 0.216 116 G C 1.743 176.683 174.900 0.066 0.000 1.162 116 G CA 0.757 45.934 45.100 0.128 0.000 0.777 116 G HN 0.485 nan 8.290 nan 0.000 0.539 117 G N 1.050 109.863 108.800 0.022 0.000 2.422 117 G HA2 0.039 4.001 3.960 0.003 0.000 0.218 117 G HA3 0.039 4.001 3.960 0.003 0.000 0.218 117 G C 2.000 176.853 174.900 -0.078 0.000 1.146 117 G CA 1.527 46.611 45.100 -0.026 0.000 0.769 117 G HN 0.638 nan 8.290 nan 0.000 0.547 118 A N 0.145 122.890 122.820 -0.125 0.000 1.898 118 A HA 0.047 4.369 4.320 0.003 0.000 0.216 118 A C 2.522 180.045 177.584 -0.101 0.000 1.181 118 A CA 2.295 54.193 52.037 -0.231 0.000 0.620 118 A CB -0.744 17.982 19.000 -0.458 0.000 0.819 118 A HN 0.276 nan 8.150 nan 0.000 0.442 119 T N 0.255 114.802 114.554 -0.012 0.000 2.821 119 T HA -0.034 4.319 4.350 0.003 0.000 0.267 119 T C 1.772 176.473 174.700 0.002 0.000 1.046 119 T CA 1.349 63.451 62.100 0.003 0.000 1.139 119 T CB -0.368 68.529 68.868 0.049 0.000 0.871 119 T HN 0.401 nan 8.240 nan 0.000 0.454 120 I N 1.296 121.873 120.570 0.012 0.000 2.226 120 I HA -0.198 3.974 4.170 0.003 0.000 0.245 120 I C 2.695 178.811 176.117 -0.002 0.000 1.100 120 I CA 1.159 62.469 61.300 0.017 0.000 1.374 120 I CB -0.613 37.403 38.000 0.026 0.000 1.057 120 I HN 0.236 nan 8.210 nan 0.000 0.413 121 T N 0.683 115.217 114.554 -0.033 0.000 2.746 121 T HA -0.183 4.169 4.350 0.003 0.000 0.267 121 T C 2.043 176.722 174.700 -0.035 0.000 1.039 121 T CA 1.454 63.528 62.100 -0.044 0.000 1.142 121 T CB -0.355 68.461 68.868 -0.088 0.000 0.866 121 T HN 0.490 nan 8.240 nan 0.000 0.444 122 A N 1.429 124.221 122.820 -0.046 0.000 1.902 122 A HA 0.148 4.470 4.320 0.003 0.000 0.217 122 A C 2.649 180.229 177.584 -0.007 0.000 1.181 122 A CA 1.827 53.839 52.037 -0.041 0.000 0.623 122 A CB -1.081 17.878 19.000 -0.068 0.000 0.818 122 A HN 0.512 nan 8.150 nan 0.000 0.443 123 A N -1.087 121.740 122.820 0.011 0.000 1.902 123 A HA -0.179 4.143 4.320 0.003 0.000 0.217 123 A C 2.152 179.777 177.584 0.068 0.000 1.181 123 A CA 2.086 54.152 52.037 0.047 0.000 0.623 123 A CB -0.490 18.544 19.000 0.057 0.000 0.818 123 A HN 0.522 nan 8.150 nan 0.000 0.443 124 Q N -0.318 119.507 119.800 0.042 0.000 2.050 124 Q HA -0.151 4.191 4.340 0.003 0.000 0.202 124 Q C 2.042 178.067 176.000 0.042 0.000 0.980 124 Q CA 2.159 57.985 55.803 0.039 0.000 0.840 124 Q CB -1.025 27.724 28.738 0.019 0.000 0.898 124 Q HN 0.648 nan 8.270 nan 0.000 0.424 125 C N -0.239 119.079 119.300 0.030 0.000 2.385 125 C HA -0.173 4.289 4.460 0.003 0.000 0.275 125 C C 2.414 177.439 174.990 0.058 0.000 1.207 125 C CA 0.694 59.731 59.018 0.032 0.000 1.760 125 C CB -1.263 26.487 27.740 0.016 0.000 2.051 125 C HN 0.494 nan 8.230 nan 0.000 0.467 126 L N 0.348 121.617 121.223 0.078 0.000 2.046 126 L HA -0.072 4.270 4.340 0.003 0.000 0.208 126 L C 2.270 179.283 176.870 0.239 0.000 1.077 126 L CA 1.623 56.544 54.840 0.135 0.000 0.747 126 L CB -1.157 40.971 42.059 0.115 0.000 0.896 126 L HN 0.361 nan 8.230 nan 0.000 0.432 127 I N -0.379 120.315 120.570 0.206 0.000 2.286 127 I HA -0.288 3.884 4.170 0.003 0.000 0.248 127 I C 1.499 177.638 176.117 0.036 0.000 1.115 127 I CA 1.221 62.587 61.300 0.110 0.000 1.392 127 I CB -0.238 37.786 38.000 0.040 0.000 1.065 127 I HN 0.233 nan 8.210 nan 0.000 0.418 128 D N 0.482 120.910 120.400 0.046 0.000 2.349 128 D HA 0.070 4.712 4.640 0.003 0.000 0.224 128 D C 1.515 177.834 176.300 0.032 0.000 1.029 128 D CA 0.901 54.915 54.000 0.023 0.000 0.879 128 D CB 0.241 41.053 40.800 0.020 0.000 0.906 128 D HN 0.415 nan 8.370 nan 0.000 0.528 129 G N 1.225 110.061 108.800 0.059 0.000 2.147 129 G HA2 -0.372 3.590 3.960 0.003 0.000 0.244 129 G HA3 -0.372 3.590 3.960 0.003 0.000 0.244 129 G C 0.901 175.829 174.900 0.047 0.000 1.005 129 G CA 0.626 45.763 45.100 0.062 0.000 0.713 129 G HN 0.368 nan 8.290 nan 0.000 0.515 130 M N -0.345 119.281 119.600 0.043 0.000 2.374 130 M HA 0.182 4.664 4.480 0.003 0.000 0.264 130 M C 1.295 177.615 176.300 0.033 0.000 1.067 130 M CA 2.049 57.369 55.300 0.034 0.000 1.103 130 M CB -0.086 32.532 32.600 0.031 0.000 1.402 130 M HN 1.031 nan 8.290 nan 0.000 0.444 131 C N -2.837 116.486 119.300 0.037 0.000 3.292 131 C HA 0.446 4.908 4.460 0.003 0.000 0.338 131 C C 0.521 175.529 174.990 0.030 0.000 1.323 131 C CA -1.179 57.856 59.018 0.028 0.000 1.232 131 C CB 1.272 29.024 27.740 0.020 0.000 1.517 131 C HN 0.155 nan 8.230 nan 0.000 0.470 132 K N 0.309 120.718 120.400 0.015 0.000 2.323 132 K HA 0.304 4.626 4.320 0.003 0.000 0.197 132 K C 0.175 176.764 176.600 -0.017 0.000 1.043 132 K CA 0.814 57.105 56.287 0.006 0.000 0.997 132 K CB 0.325 32.828 32.500 0.004 0.000 0.807 132 K HN 0.676 nan 8.250 nan 0.000 0.497 133 V N 0.761 120.662 119.914 -0.023 0.000 2.638 133 V HA 0.623 4.745 4.120 0.003 0.000 0.306 133 V C -0.988 175.076 176.094 -0.050 0.000 1.052 133 V CA -1.266 61.005 62.300 -0.049 0.000 0.885 133 V CB 1.758 33.547 31.823 -0.056 0.000 0.999 133 V HN 0.106 nan 8.190 nan 0.000 0.424 134 A N 5.549 128.322 122.820 -0.078 0.000 2.374 134 A HA 0.945 5.267 4.320 0.003 0.000 0.305 134 A C -1.119 176.365 177.584 -0.166 0.000 1.053 134 A CA -0.475 51.513 52.037 -0.082 0.000 0.726 134 A CB 1.248 20.216 19.000 -0.053 0.000 1.229 134 A HN 0.764 nan 8.150 nan 0.000 0.431 135 I N 2.203 122.653 120.570 -0.199 0.000 2.436 135 I HA 0.350 4.522 4.170 0.003 0.000 0.289 135 I C -0.034 175.859 176.117 -0.373 0.000 1.010 135 I CA -0.274 60.778 61.300 -0.412 0.000 1.098 135 I CB 2.006 39.743 38.000 -0.439 0.000 1.266 135 I HN 0.801 nan 8.210 nan 0.000 0.434 136 N N 5.643 124.097 118.700 -0.411 0.000 2.804 136 N HA 0.197 4.939 4.740 0.003 0.000 0.251 136 N C 0.260 175.646 175.510 -0.206 0.000 1.250 136 N CA -0.512 52.406 53.050 -0.221 0.000 0.820 136 N CB 0.637 39.073 38.487 -0.085 0.000 1.156 136 N HN 0.658 nan 8.380 nan 0.000 0.512 137 W N 1.391 122.625 121.300 -0.111 0.000 2.468 137 W HA -0.046 4.616 4.660 0.004 0.000 0.262 137 W C 1.683 178.052 176.519 -0.249 0.000 1.241 137 W CA 0.044 57.196 57.345 -0.321 0.000 1.232 137 W CB 0.446 29.828 29.460 -0.130 0.000 1.124 137 W HN 0.428 nan 8.180 nan 0.000 0.597 138 S N -0.495 115.333 115.700 0.212 0.000 2.605 138 S HA 0.185 4.657 4.470 0.003 0.000 0.217 138 S C 1.022 175.822 174.600 0.333 0.000 0.958 138 S CA 0.170 58.526 58.200 0.261 0.000 0.919 138 S CB -0.183 63.089 63.200 0.119 0.000 0.780 138 S HN 0.220 nan 8.310 nan 0.000 0.507 139 G N 0.030 108.902 108.800 0.120 0.000 2.583 139 G HA2 0.509 4.471 3.960 0.003 0.000 0.280 139 G HA3 0.509 4.471 3.960 0.003 0.000 0.280 139 G C 0.614 175.260 174.900 -0.423 0.000 1.376 139 G CA -0.169 44.955 45.100 0.039 0.000 1.043 139 G HN 0.664 nan 8.290 nan 0.000 0.538 140 G N -2.489 106.101 108.800 -0.351 0.000 2.141 140 G HA2 -0.183 3.779 3.960 0.003 0.000 0.195 140 G HA3 -0.183 3.779 3.960 0.003 0.000 0.195 140 G C -0.050 174.520 174.900 -0.549 0.000 1.012 140 G CA -0.001 44.837 45.100 -0.438 0.000 0.696 140 G HN 0.557 nan 8.290 nan 0.000 0.508 141 W N 1.756 123.127 121.300 0.119 0.000 1.738 141 W HA 0.495 5.156 4.660 0.003 0.000 0.399 141 W C 1.590 178.242 176.519 0.222 0.000 0.744 141 W CA -0.258 57.200 57.345 0.188 0.000 1.695 141 W CB -0.603 28.995 29.460 0.231 0.000 1.820 141 W HN 0.599 nan 8.180 nan 0.000 0.262 142 H N -2.097 117.011 119.070 0.064 0.000 2.547 142 H HA -0.031 4.527 4.556 0.003 0.000 0.272 142 H C 1.248 176.548 175.328 -0.047 0.000 0.989 142 H CA 0.620 56.649 56.048 -0.033 0.000 1.214 142 H CB 0.212 29.947 29.762 -0.047 0.000 1.389 142 H HN 0.340 nan 8.280 nan 0.000 0.577 143 H N 1.296 120.489 119.070 0.205 0.000 2.535 143 H HA 0.314 4.873 4.556 0.004 0.000 0.273 143 H C 1.049 176.442 175.328 0.107 0.000 0.983 143 H CA 0.458 56.534 56.048 0.046 0.000 1.238 143 H CB -0.064 29.765 29.762 0.110 0.000 1.412 143 H HN 0.476 nan 8.280 nan 0.000 0.562 144 A N 2.503 125.506 122.820 0.306 0.000 2.488 144 A HA 0.183 4.505 4.320 0.003 0.000 0.249 144 A C 0.599 178.363 177.584 0.299 0.000 1.083 144 A CA -0.070 52.145 52.037 0.297 0.000 0.768 144 A CB 0.488 19.737 19.000 0.414 0.000 1.017 144 A HN 0.073 nan 8.150 nan 0.000 0.496 145 K N 1.465 121.968 120.400 0.170 0.000 2.210 145 K HA 0.203 4.525 4.320 0.003 0.000 0.236 145 K C 1.257 177.769 176.600 -0.147 0.000 1.016 145 K CA -0.421 55.921 56.287 0.091 0.000 0.913 145 K CB 1.106 33.600 32.500 -0.010 0.000 1.141 145 K HN 0.806 nan 8.250 nan 0.000 0.462 146 K N 0.303 120.366 120.400 -0.562 0.000 2.127 146 K HA -0.208 4.114 4.320 0.003 0.000 0.208 146 K C 0.287 176.702 176.600 -0.308 0.000 1.047 146 K CA 2.342 58.069 56.287 -0.933 0.000 0.927 146 K CB -0.093 31.911 32.500 -0.827 0.000 0.716 146 K HN 0.579 nan 8.250 nan 0.000 0.450 147 D N -0.473 119.761 120.400 -0.276 0.000 2.620 147 D HA 0.181 4.823 4.640 0.003 0.000 0.260 147 D C -0.848 175.207 176.300 -0.407 0.000 1.367 147 D CA -0.417 53.449 54.000 -0.223 0.000 0.805 147 D CB 0.326 41.115 40.800 -0.018 0.000 1.096 147 D HN 0.392 nan 8.370 nan 0.000 0.488 148 E N 0.172 119.981 120.200 -0.651 0.000 2.343 148 E HA 0.545 4.897 4.350 0.003 0.000 0.286 148 E C -1.383 175.048 176.600 -0.282 0.000 0.915 148 E CA -0.749 55.428 56.400 -0.373 0.000 0.784 148 E CB 2.031 31.652 29.700 -0.131 0.000 1.251 148 E HN 0.149 nan 8.360 nan 0.000 0.407 149 A N 2.466 125.233 122.820 -0.089 0.000 2.407 149 A HA 0.602 4.924 4.320 0.003 0.000 0.248 149 A C -0.273 177.306 177.584 -0.007 0.000 1.082 149 A CA 0.061 52.109 52.037 0.019 0.000 0.785 149 A CB 1.184 20.216 19.000 0.054 0.000 1.020 149 A HN 0.341 nan 8.150 nan 0.000 0.489 150 S N 0.324 116.026 115.700 0.003 0.000 2.543 150 S HA 0.524 4.996 4.470 0.003 0.000 0.273 150 S C 0.089 174.703 174.600 0.023 0.000 1.152 150 S CA 0.618 58.847 58.200 0.048 0.000 0.910 150 S CB 0.712 63.988 63.200 0.127 0.000 1.105 150 S HN 2.670 nan 8.310 nan 0.000 0.465 151 G N 3.462 112.114 108.800 -0.246 0.000 2.338 151 G HA2 -0.251 3.711 3.960 0.003 0.000 0.296 151 G HA3 -0.251 3.711 3.960 0.003 0.000 0.296 151 G C 0.468 175.054 174.900 -0.522 0.000 1.040 151 G CA 0.476 45.096 45.100 -0.800 0.000 1.004 151 G HN 1.660 nan 8.290 nan 0.000 0.509 152 F N -4.661 115.194 119.950 -0.160 0.000 2.840 152 F HA -0.295 4.233 4.527 0.002 0.000 0.310 152 F C 1.065 176.751 175.800 -0.189 0.000 0.688 152 F CA 0.059 57.968 58.000 -0.152 0.000 1.286 152 F CB -2.126 36.898 39.000 0.039 0.000 1.612 152 F HN 0.538 nan 8.300 nan 0.000 0.335 153 C N 0.617 119.928 119.300 0.019 0.000 2.319 153 C HA 0.480 4.942 4.460 0.003 0.000 0.323 153 C C 1.089 176.058 174.990 -0.035 0.000 1.277 153 C CA -0.445 58.658 59.018 0.142 0.000 1.517 153 C CB 0.184 28.185 27.740 0.435 0.000 2.206 153 C HN 0.341 nan 8.230 nan 0.000 0.486 154 Y N 1.368 121.747 120.300 0.132 0.000 2.507 154 Y HA 0.473 5.025 4.550 0.004 0.000 0.263 154 Y C 0.447 176.470 175.900 0.205 0.000 1.093 154 Y CA -0.024 58.181 58.100 0.175 0.000 1.285 154 Y CB 0.236 38.737 38.460 0.070 0.000 1.115 154 Y HN 0.498 nan 8.280 nan 0.000 0.533 155 L N 0.241 121.677 121.223 0.354 0.000 2.513 155 L HA 0.369 4.711 4.340 0.003 0.000 0.261 155 L C -1.086 176.086 176.870 0.503 0.000 0.945 155 L CA -0.553 54.493 54.840 0.343 0.000 0.848 155 L CB 1.611 43.772 42.059 0.170 0.000 1.334 155 L HN -0.133 nan 8.230 nan 0.000 0.407 156 N N 3.059 122.177 118.700 0.696 0.000 2.868 156 N HA 0.056 4.798 4.740 0.003 0.000 0.252 156 N C 0.432 176.110 175.510 0.280 0.000 1.130 156 N CA 0.055 53.357 53.050 0.420 0.000 1.026 156 N CB 0.549 39.195 38.487 0.265 0.000 1.335 156 N HN 0.771 nan 8.380 nan 0.000 0.516 157 D N 1.698 122.275 120.400 0.295 0.000 2.178 157 D HA -0.157 4.485 4.640 0.003 0.000 0.202 157 D C 1.294 177.664 176.300 0.117 0.000 0.974 157 D CA 0.506 54.636 54.000 0.216 0.000 0.841 157 D CB 0.031 40.986 40.800 0.257 0.000 0.953 157 D HN 0.362 nan 8.370 nan 0.000 0.478 158 A N 1.330 124.200 122.820 0.084 0.000 1.877 158 A HA -0.085 4.237 4.320 0.003 0.000 0.216 158 A C 2.685 180.239 177.584 -0.050 0.000 1.186 158 A CA 1.584 53.628 52.037 0.011 0.000 0.620 158 A CB -0.941 18.048 19.000 -0.020 0.000 0.822 158 A HN 0.182 nan 8.150 nan 0.000 0.443 159 V N 0.313 120.154 119.914 -0.122 0.000 2.287 159 V HA -0.295 3.827 4.120 0.003 0.000 0.248 159 V C 2.592 178.663 176.094 -0.037 0.000 1.053 159 V CA 2.086 64.286 62.300 -0.167 0.000 1.027 159 V CB -0.819 30.539 31.823 -0.775 0.000 0.646 159 V HN 0.582 nan 8.190 nan 0.000 0.447 160 L N 0.249 121.470 121.223 -0.002 0.000 2.042 160 L HA -0.139 4.203 4.340 0.003 0.000 0.210 160 L C 2.603 179.518 176.870 0.076 0.000 1.076 160 L CA 1.852 56.739 54.840 0.077 0.000 0.749 160 L CB -1.146 40.989 42.059 0.128 0.000 0.893 160 L HN 0.496 nan 8.230 nan 0.000 0.432 161 G N -0.065 108.772 108.800 0.061 0.000 2.403 161 G HA2 -0.158 3.804 3.960 0.003 0.000 0.216 161 G HA3 -0.158 3.804 3.960 0.003 0.000 0.216 161 G C 1.598 176.531 174.900 0.055 0.000 1.154 161 G CA 0.368 45.501 45.100 0.054 0.000 0.784 161 G HN 0.264 nan 8.290 nan 0.000 0.538 162 I N 0.353 120.949 120.570 0.042 0.000 2.252 162 I HA -0.110 4.062 4.170 0.003 0.000 0.245 162 I C 2.653 178.799 176.117 0.048 0.000 1.102 162 I CA 0.628 61.928 61.300 0.000 0.000 1.385 162 I CB -0.134 37.785 38.000 -0.135 0.000 1.064 162 I HN 0.121 nan 8.210 nan 0.000 0.414 163 L N 0.067 121.366 121.223 0.127 0.000 2.046 163 L HA -0.220 4.122 4.340 0.003 0.000 0.208 163 L C 2.744 179.675 176.870 0.102 0.000 1.077 163 L CA 1.051 55.976 54.840 0.142 0.000 0.747 163 L CB -0.531 41.622 42.059 0.157 0.000 0.896 163 L HN 0.202 nan 8.230 nan 0.000 0.432 164 R N 0.900 121.455 120.500 0.090 0.000 2.073 164 R HA -0.130 4.212 4.340 0.003 0.000 0.234 164 R C 2.125 178.483 176.300 0.097 0.000 1.134 164 R CA 1.657 57.805 56.100 0.081 0.000 0.952 164 R CB -0.799 29.543 30.300 0.071 0.000 0.850 164 R HN 0.247 nan 8.270 nan 0.000 0.433 165 L N 0.280 121.578 121.223 0.125 0.000 2.191 165 L HA -0.112 4.230 4.340 0.003 0.000 0.212 165 L C 2.410 179.410 176.870 0.217 0.000 1.103 165 L CA 0.978 55.953 54.840 0.226 0.000 0.769 165 L CB -0.390 41.793 42.059 0.207 0.000 0.908 165 L HN 0.139 nan 8.230 nan 0.000 0.438 166 R N 0.349 120.924 120.500 0.125 0.000 2.193 166 R HA -0.109 4.233 4.340 0.003 0.000 0.229 166 R C 2.204 178.535 176.300 0.052 0.000 1.110 166 R CA 0.884 57.039 56.100 0.092 0.000 0.988 166 R CB -0.428 29.916 30.300 0.073 0.000 0.871 166 R HN 0.444 nan 8.270 nan 0.000 0.458 167 R N 0.130 120.653 120.500 0.038 0.000 2.127 167 R HA -0.165 4.177 4.340 0.003 0.000 0.238 167 R C 2.072 178.329 176.300 -0.071 0.000 1.134 167 R CA 1.636 57.733 56.100 -0.006 0.000 0.975 167 R CB -0.037 30.261 30.300 -0.003 0.000 0.865 167 R HN 0.130 nan 8.270 nan 0.000 0.447 168 K N -0.841 119.475 120.400 -0.139 0.000 2.403 168 K HA 0.119 4.441 4.320 0.003 0.000 0.199 168 K C -0.395 175.939 176.600 -0.442 0.000 1.199 168 K CA 0.040 56.104 56.287 -0.371 0.000 0.924 168 K CB 0.579 32.698 32.500 -0.635 0.000 1.137 168 K HN -0.127 nan 8.250 nan 0.000 0.510 169 F N 1.627 121.573 119.950 -0.008 0.000 2.427 169 F HA 0.225 4.754 4.527 0.004 0.000 0.346 169 F C 1.176 176.959 175.800 -0.028 0.000 1.120 169 F CA -0.816 57.174 58.000 -0.017 0.000 1.033 169 F CB 1.863 40.860 39.000 -0.006 0.000 1.126 169 F HN 0.054 nan 8.300 nan 0.000 0.462 170 E N 2.628 122.896 120.200 0.113 0.000 2.072 170 E HA -0.050 4.303 4.350 0.003 0.000 0.191 170 E C 0.015 176.619 176.600 0.007 0.000 0.985 170 E CA 1.389 57.803 56.400 0.024 0.000 0.801 170 E CB 0.320 30.006 29.700 -0.023 0.000 0.750 170 E HN 0.535 nan 8.360 nan 0.000 0.452 171 R N 0.262 120.754 120.500 -0.012 0.000 2.532 171 R HA 0.367 4.709 4.340 0.003 0.000 0.297 171 R C -1.073 175.289 176.300 0.103 0.000 0.984 171 R CA -0.801 55.281 56.100 -0.029 0.000 0.884 171 R CB 1.678 31.702 30.300 -0.460 0.000 1.182 171 R HN 0.101 nan 8.270 nan 0.000 0.442 172 I N 4.102 124.793 120.570 0.203 0.000 2.354 172 I HA 0.255 4.427 4.170 0.003 0.000 0.292 172 I C -0.339 175.938 176.117 0.266 0.000 0.989 172 I CA -1.077 60.313 61.300 0.150 0.000 1.188 172 I CB 1.286 39.286 38.000 0.001 0.000 1.342 172 I HN 0.420 nan 8.210 nan 0.000 0.457 173 L N 8.328 129.710 121.223 0.265 0.000 2.264 173 L HA 0.345 4.687 4.340 0.003 0.000 0.289 173 L C -1.040 175.938 176.870 0.180 0.000 1.044 173 L CA -0.301 54.659 54.840 0.200 0.000 0.807 173 L CB 0.652 42.866 42.059 0.259 0.000 1.192 173 L HN 0.446 nan 8.230 nan 0.000 0.425 174 Y N 5.408 125.714 120.300 0.009 0.000 2.335 174 Y HA 0.633 5.185 4.550 0.003 0.000 0.339 174 Y C -0.979 174.966 175.900 0.076 0.000 0.987 174 Y CA -0.696 57.421 58.100 0.029 0.000 1.140 174 Y CB 1.185 39.646 38.460 0.001 0.000 1.173 174 Y HN 0.387 nan 8.280 nan 0.000 0.486 175 V N 6.449 126.118 119.914 -0.409 0.000 2.417 175 V HA 0.296 4.418 4.120 0.003 0.000 0.291 175 V C -0.877 174.913 176.094 -0.507 0.000 1.024 175 V CA -0.823 61.293 62.300 -0.306 0.000 0.861 175 V CB 1.601 33.388 31.823 -0.060 0.000 0.985 175 V HN 0.729 nan 8.190 nan 0.000 0.436 176 D N 4.375 124.601 120.400 -0.289 0.000 2.440 176 D HA 0.386 5.028 4.640 0.003 0.000 0.252 176 D C 0.211 176.587 176.300 0.127 0.000 1.180 176 D CA -0.290 53.630 54.000 -0.133 0.000 0.894 176 D CB 1.712 42.527 40.800 0.026 0.000 1.111 176 D HN 0.452 nan 8.370 nan 0.000 0.544 177 L N 1.936 123.244 121.223 0.142 0.000 2.667 177 L HA 0.192 4.534 4.340 0.003 0.000 0.232 177 L C 1.203 178.243 176.870 0.282 0.000 1.138 177 L CA -0.369 54.638 54.840 0.279 0.000 0.921 177 L CB 0.069 42.291 42.059 0.272 0.000 1.180 177 L HN 0.332 nan 8.230 nan 0.000 0.487 178 D N 1.089 121.629 120.400 0.233 0.000 2.474 178 D HA -0.120 4.522 4.640 0.003 0.000 0.232 178 D C 1.143 177.629 176.300 0.309 0.000 1.177 178 D CA 0.084 54.239 54.000 0.258 0.000 0.876 178 D CB 1.484 42.435 40.800 0.253 0.000 1.208 178 D HN -0.017 nan 8.370 nan 0.000 0.464 179 L N 3.782 125.126 121.223 0.201 0.000 2.081 179 L HA -0.165 4.177 4.340 0.003 0.000 0.212 179 L C 0.396 177.312 176.870 0.077 0.000 1.080 179 L CA 1.850 56.638 54.840 -0.086 0.000 0.754 179 L CB -0.510 41.398 42.059 -0.252 0.000 0.893 179 L HN 0.428 nan 8.230 nan 0.000 0.433 180 H N -1.685 117.670 119.070 0.475 0.000 2.483 180 H HA 0.260 4.818 4.556 0.003 0.000 0.338 180 H C -0.282 175.307 175.328 0.434 0.000 1.152 180 H CA -0.523 55.846 56.048 0.535 0.000 1.264 180 H CB 0.341 30.466 29.762 0.604 0.000 1.510 180 H HN 0.147 nan 8.280 nan 0.000 0.530 181 H N 1.314 120.472 119.070 0.146 0.000 3.004 181 H HA 0.011 4.569 4.556 0.003 0.000 0.316 181 H C 0.478 175.771 175.328 -0.059 0.000 1.014 181 H CA -0.310 55.556 56.048 -0.303 0.000 1.454 181 H CB 0.465 29.855 29.762 -0.621 0.000 1.472 181 H HN 0.957 nan 8.280 nan 0.000 0.571 182 G N 4.916 113.579 108.800 -0.228 0.000 3.197 182 G HA2 -0.118 3.844 3.960 0.003 0.000 0.257 182 G HA3 -0.118 3.844 3.960 0.003 0.000 0.257 182 G C 0.951 175.541 174.900 -0.517 0.000 0.835 182 G CA -0.031 44.882 45.100 -0.312 0.000 2.001 182 G HN 0.833 nan 8.290 nan 0.000 0.625 183 D N 0.984 120.947 120.400 -0.728 0.000 2.144 183 D HA -0.123 4.519 4.640 0.003 0.000 0.199 183 D C 2.180 178.367 176.300 -0.188 0.000 0.984 183 D CA 1.174 54.853 54.000 -0.535 0.000 0.834 183 D CB -0.720 39.909 40.800 -0.286 0.000 0.955 183 D HN 0.278 nan 8.370 nan 0.000 0.465 184 G N 0.866 109.601 108.800 -0.109 0.000 2.421 184 G HA2 -0.198 3.764 3.960 0.003 0.000 0.216 184 G HA3 -0.198 3.764 3.960 0.003 0.000 0.216 184 G C 1.886 176.731 174.900 -0.091 0.000 1.171 184 G CA 1.485 46.574 45.100 -0.018 0.000 0.775 184 G HN 0.312 nan 8.290 nan 0.000 0.543 185 V N 0.872 120.701 119.914 -0.142 0.000 2.358 185 V HA -0.158 3.964 4.120 0.003 0.000 0.246 185 V C 2.562 178.628 176.094 -0.047 0.000 1.047 185 V CA 2.213 64.391 62.300 -0.204 0.000 1.035 185 V CB -0.439 31.100 31.823 -0.473 0.000 0.658 185 V HN 0.604 nan 8.190 nan 0.000 0.452 186 E N 0.362 120.553 120.200 -0.015 0.000 2.051 186 E HA -0.282 4.070 4.350 0.003 0.000 0.192 186 E C 1.830 178.448 176.600 0.031 0.000 0.991 186 E CA 1.766 58.206 56.400 0.066 0.000 0.799 186 E CB -0.119 29.633 29.700 0.087 0.000 0.748 186 E HN 0.592 nan 8.360 nan 0.000 0.449 187 D N 0.404 120.798 120.400 -0.010 0.000 2.117 187 D HA -0.121 4.521 4.640 0.003 0.000 0.197 187 D C 1.851 178.148 176.300 -0.006 0.000 0.987 187 D CA 1.379 55.382 54.000 0.005 0.000 0.829 187 D CB -0.430 40.386 40.800 0.028 0.000 0.961 187 D HN 0.326 nan 8.370 nan 0.000 0.460 188 A N 0.000 122.740 122.820 -0.133 0.000 1.908 188 A HA -0.163 4.159 4.320 0.003 0.000 0.218 188 A C 1.566 178.822 177.584 -0.547 0.000 1.181 188 A CA 1.149 52.953 52.037 -0.388 0.000 0.627 188 A CB -0.763 17.649 19.000 -0.980 0.000 0.818 188 A HN 0.277 nan 8.150 nan 0.000 0.445 189 F N -1.018 118.940 119.950 0.013 0.000 2.647 189 F HA 0.202 4.731 4.527 0.003 0.000 0.300 189 F C 2.151 177.968 175.800 0.028 0.000 1.106 189 F CA 0.354 58.373 58.000 0.031 0.000 1.313 189 F CB 0.179 39.172 39.000 -0.012 0.000 1.007 189 F HN 0.191 nan 8.300 nan 0.000 0.536 190 S N 0.368 116.108 115.700 0.067 0.000 2.400 190 S HA -0.211 4.261 4.470 0.003 0.000 0.232 190 S C 1.561 175.983 174.600 -0.298 0.000 1.025 190 S CA 1.714 59.812 58.200 -0.169 0.000 0.993 190 S CB -0.337 62.619 63.200 -0.407 0.000 0.808 190 S HN 0.395 nan 8.310 nan 0.000 0.478 191 F N 0.967 120.956 119.950 0.064 0.000 2.727 191 F HA 0.355 4.885 4.527 0.004 0.000 0.302 191 F C 1.073 176.897 175.800 0.039 0.000 1.097 191 F CA 0.046 58.071 58.000 0.043 0.000 1.330 191 F CB 0.267 39.282 39.000 0.025 0.000 1.084 191 F HN 0.104 nan 8.300 nan 0.000 0.578 192 T N -1.091 113.574 114.554 0.186 0.000 2.912 192 T HA 0.336 4.689 4.350 0.003 0.000 0.288 192 T C 0.852 175.522 174.700 -0.051 0.000 1.030 192 T CA -0.354 61.807 62.100 0.100 0.000 1.020 192 T CB 1.372 70.345 68.868 0.175 0.000 1.056 192 T HN 0.040 nan 8.240 nan 0.000 0.480 193 S N 2.671 118.224 115.700 -0.246 0.000 2.557 193 S HA 0.250 4.722 4.470 0.003 0.000 0.223 193 S C 1.219 175.676 174.600 -0.239 0.000 0.969 193 S CA -0.501 57.260 58.200 -0.731 0.000 0.927 193 S CB 0.033 62.580 63.200 -1.088 0.000 0.806 193 S HN 0.593 nan 8.310 nan 0.000 0.489 194 K N 1.130 121.512 120.400 -0.031 0.000 2.361 194 K HA 0.300 4.622 4.320 0.003 0.000 0.196 194 K C -0.105 176.599 176.600 0.175 0.000 1.039 194 K CA 0.309 56.642 56.287 0.077 0.000 1.001 194 K CB 0.457 32.980 32.500 0.037 0.000 0.795 194 K HN 0.318 nan 8.250 nan 0.000 0.495 195 V N 2.207 122.169 119.914 0.080 0.000 2.525 195 V HA 0.338 4.460 4.120 0.003 0.000 0.299 195 V C -0.588 175.466 176.094 -0.067 0.000 1.034 195 V CA -0.701 61.565 62.300 -0.056 0.000 0.863 195 V CB 1.928 33.410 31.823 -0.569 0.000 0.999 195 V HN 0.106 nan 8.190 nan 0.000 0.423 196 M N 5.209 124.646 119.600 -0.273 0.000 2.180 196 M HA 0.574 5.056 4.480 0.003 0.000 0.350 196 M C 0.047 176.283 176.300 -0.107 0.000 1.125 196 M CA -0.144 54.947 55.300 -0.349 0.000 1.031 196 M CB 1.572 33.567 32.600 -1.009 0.000 1.623 196 M HN 0.824 nan 8.290 nan 0.000 0.451 197 T N 2.216 116.796 114.554 0.043 0.000 2.829 197 T HA 0.685 5.037 4.350 0.003 0.000 0.282 197 T C -0.617 174.169 174.700 0.144 0.000 0.990 197 T CA -0.795 61.425 62.100 0.200 0.000 1.028 197 T CB 1.368 70.412 68.868 0.294 0.000 0.951 197 T HN 0.472 nan 8.240 nan 0.000 0.460 198 V N 2.558 122.557 119.914 0.143 0.000 2.525 198 V HA 0.698 4.820 4.120 0.003 0.000 0.299 198 V C -0.242 175.933 176.094 0.136 0.000 1.034 198 V CA -0.736 61.628 62.300 0.107 0.000 0.863 198 V CB 1.679 33.538 31.823 0.061 0.000 0.999 198 V HN 1.090 nan 8.190 nan 0.000 0.423 199 S N 5.412 121.243 115.700 0.219 0.000 2.647 199 S HA 0.784 5.256 4.470 0.003 0.000 0.300 199 S C -1.242 173.527 174.600 0.281 0.000 1.129 199 S CA -0.443 57.971 58.200 0.355 0.000 1.029 199 S CB 0.989 64.550 63.200 0.603 0.000 1.007 199 S HN 0.458 nan 8.310 nan 0.000 0.484 200 L N 7.359 128.716 121.223 0.223 0.000 2.295 200 L HA 0.677 5.019 4.340 0.003 0.000 0.285 200 L C 0.299 177.349 176.870 0.299 0.000 1.035 200 L CA -0.042 54.842 54.840 0.073 0.000 0.806 200 L CB 1.143 43.210 42.059 0.013 0.000 1.214 200 L HN 0.791 nan 8.230 nan 0.000 0.426 201 H N 1.053 120.333 119.070 0.351 0.000 3.003 201 H HA 0.301 4.859 4.556 0.003 0.000 0.327 201 H C -1.237 174.325 175.328 0.389 0.000 1.353 201 H CA -1.146 55.125 56.048 0.370 0.000 1.142 201 H CB 1.298 31.278 29.762 0.363 0.000 1.864 201 H HN 0.420 nan 8.280 nan 0.000 0.529 202 K N 1.187 121.759 120.400 0.288 0.000 2.412 202 K HA 0.225 4.547 4.320 0.003 0.000 0.281 202 K C -1.464 175.352 176.600 0.358 0.000 1.027 202 K CA -0.152 56.208 56.287 0.121 0.000 0.989 202 K CB 0.329 32.451 32.500 -0.631 0.000 0.935 202 K HN 0.450 nan 8.250 nan 0.000 0.475 203 F N 3.409 123.443 119.950 0.139 0.000 2.577 203 F HA 0.304 4.834 4.527 0.006 0.000 0.344 203 F C -1.158 174.691 175.800 0.081 0.000 1.145 203 F CA -0.251 57.852 58.000 0.172 0.000 0.996 203 F CB 1.661 40.751 39.000 0.149 0.000 1.248 203 F HN 0.446 nan 8.300 nan 0.000 0.447 204 S N 6.957 122.399 115.700 -0.430 0.000 2.605 204 S HA 0.475 4.947 4.470 0.003 0.000 0.279 204 S C -2.971 171.464 174.600 -0.275 0.000 1.166 204 S CA -1.064 56.962 58.200 -0.289 0.000 0.975 204 S CB 1.316 64.448 63.200 -0.114 0.000 1.111 204 S HN 0.360 nan 8.310 nan 0.000 0.465 205 P HA 0.298 nan 4.420 nan 0.000 0.264 205 P C 1.003 178.269 177.300 -0.056 0.000 1.183 205 P CA 1.530 64.522 63.100 -0.179 0.000 0.763 205 P CB 0.371 32.000 31.700 -0.119 0.000 0.807 206 G N 1.938 110.722 108.800 -0.027 0.000 2.234 206 G HA2 -0.265 3.697 3.960 0.003 0.000 0.235 206 G HA3 -0.265 3.697 3.960 0.003 0.000 0.235 206 G C -0.086 174.872 174.900 0.095 0.000 0.997 206 G CA -0.424 44.694 45.100 0.031 0.000 0.623 206 G HN 0.534 nan 8.290 nan 0.000 0.514 207 F N 2.147 122.076 119.950 -0.036 0.000 2.411 207 F HA 0.708 5.236 4.527 0.002 0.000 0.350 207 F C 0.463 176.313 175.800 0.084 0.000 1.114 207 F CA -1.851 56.171 58.000 0.036 0.000 1.135 207 F CB 0.438 39.443 39.000 0.007 0.000 1.120 207 F HN 0.142 nan 8.300 nan 0.000 0.495 208 F N 9.017 128.570 119.950 -0.662 0.000 2.602 208 F HA 0.227 4.755 4.527 0.002 0.000 0.367 208 F C -1.477 174.194 175.800 -0.215 0.000 1.126 208 F CA -1.409 56.336 58.000 -0.424 0.000 1.321 208 F CB 0.757 39.446 39.000 -0.518 0.000 1.094 208 F HN 0.404 nan 8.300 nan 0.000 0.594 209 P HA 0.207 nan 4.420 nan 0.000 0.261 209 P C 0.574 177.578 177.300 -0.493 0.000 1.268 209 P CA 1.033 63.336 63.100 -1.327 0.000 0.833 209 P CB 0.569 31.412 31.700 -1.428 0.000 1.231 210 G N -0.273 108.410 108.800 -0.195 0.000 2.176 210 G HA2 -0.196 3.766 3.960 0.003 0.000 0.232 210 G HA3 -0.196 3.766 3.960 0.003 0.000 0.232 210 G C 0.324 175.264 174.900 0.067 0.000 0.986 210 G CA 0.375 45.421 45.100 -0.090 0.000 0.643 210 G HN 0.569 nan 8.290 nan 0.000 0.522 211 T N -2.539 112.088 114.554 0.122 0.000 2.919 211 T HA 0.725 5.077 4.350 0.003 0.000 0.282 211 T C 1.253 175.945 174.700 -0.013 0.000 1.020 211 T CA 0.260 62.455 62.100 0.158 0.000 0.994 211 T CB 1.812 70.779 68.868 0.165 0.000 1.180 211 T HN 2.065 nan 8.240 nan 0.000 0.566 212 G N 0.618 109.187 108.800 -0.385 0.000 2.255 212 G HA2 -0.136 3.826 3.960 0.003 0.000 0.239 212 G HA3 -0.136 3.826 3.960 0.003 0.000 0.239 212 G C -0.329 174.233 174.900 -0.564 0.000 1.083 212 G CA -0.108 44.537 45.100 -0.758 0.000 0.826 212 G HN 0.986 nan 8.290 nan 0.000 0.493 213 D N -0.855 119.077 120.400 -0.781 0.000 2.361 213 D HA 0.266 4.908 4.640 0.003 0.000 0.239 213 D C 1.677 177.674 176.300 -0.506 0.000 1.200 213 D CA 0.192 53.586 54.000 -1.010 0.000 0.915 213 D CB 1.511 41.876 40.800 -0.725 0.000 1.170 213 D HN 0.248 nan 8.370 nan 0.000 0.444 214 V N 2.198 121.825 119.914 -0.478 0.000 2.568 214 V HA -0.238 3.884 4.120 0.003 0.000 0.253 214 V C 1.971 177.938 176.094 -0.213 0.000 1.072 214 V CA 2.755 64.853 62.300 -0.338 0.000 1.084 214 V CB -0.442 31.119 31.823 -0.436 0.000 0.676 214 V HN 0.649 nan 8.190 nan 0.000 0.469 215 S N -0.440 115.115 115.700 -0.241 0.000 2.561 215 S HA 0.068 4.540 4.470 0.003 0.000 0.225 215 S C 0.885 175.506 174.600 0.035 0.000 0.977 215 S CA 0.657 58.861 58.200 0.007 0.000 0.926 215 S CB -1.020 62.163 63.200 -0.028 0.000 0.769 215 S HN 0.820 nan 8.310 nan 0.000 0.533 216 D N 1.470 121.845 120.400 -0.042 0.000 2.352 216 D HA 0.502 5.144 4.640 0.003 0.000 0.245 216 D C 0.670 176.977 176.300 0.012 0.000 1.224 216 D CA -0.037 53.946 54.000 -0.027 0.000 0.879 216 D CB 0.732 41.496 40.800 -0.059 0.000 1.057 216 D HN 0.567 nan 8.370 nan 0.000 0.491 217 V N -0.554 119.362 119.914 0.003 0.000 3.346 217 V HA 0.697 4.819 4.120 0.003 0.000 0.309 217 V C 1.096 177.159 176.094 -0.052 0.000 1.457 217 V CA 0.552 62.858 62.300 0.010 0.000 1.069 217 V CB -0.503 31.339 31.823 0.030 0.000 0.944 217 V HN 1.777 nan 8.190 nan 0.000 0.449 218 G N 0.856 109.610 108.800 -0.077 0.000 2.685 218 G HA2 0.091 4.053 3.960 0.003 0.000 0.387 218 G HA3 0.091 4.053 3.960 0.003 0.000 0.387 218 G C -1.425 173.345 174.900 -0.216 0.000 1.324 218 G CA -0.232 44.786 45.100 -0.135 0.000 0.878 218 G HN 0.497 nan 8.290 nan 0.000 0.527 219 L N 0.878 121.910 121.223 -0.318 0.000 2.393 219 L HA 0.828 5.170 4.340 0.003 0.000 0.260 219 L C 1.497 178.270 176.870 -0.161 0.000 1.002 219 L CA 1.118 55.777 54.840 -0.302 0.000 0.818 219 L CB 0.705 42.463 42.059 -0.503 0.000 1.369 219 L HN 2.708 nan 8.230 nan 0.000 0.412 220 G N 2.497 111.281 108.800 -0.027 0.000 2.591 220 G HA2 -0.391 3.571 3.960 0.003 0.000 0.298 220 G HA3 -0.391 3.571 3.960 0.003 0.000 0.298 220 G C 0.852 175.786 174.900 0.056 0.000 1.195 220 G CA 0.681 45.830 45.100 0.082 0.000 0.989 220 G HN 0.572 nan 8.290 nan 0.000 0.551 221 K N 1.375 121.837 120.400 0.103 0.000 2.280 221 K HA 0.159 4.481 4.320 0.003 0.000 0.202 221 K C 2.484 179.120 176.600 0.061 0.000 1.047 221 K CA 1.599 57.931 56.287 0.075 0.000 0.942 221 K CB -0.604 31.937 32.500 0.067 0.000 0.739 221 K HN 0.705 nan 8.250 nan 0.000 0.457 222 G N 0.176 109.011 108.800 0.059 0.000 2.985 222 G HA2 -0.110 3.852 3.960 0.003 0.000 0.209 222 G HA3 -0.110 3.852 3.960 0.003 0.000 0.209 222 G C 0.148 175.134 174.900 0.144 0.000 1.165 222 G CA -0.426 44.723 45.100 0.081 0.000 0.776 222 G HN 0.155 nan 8.290 nan 0.000 0.541 223 R N -0.257 120.252 120.500 0.014 0.000 2.502 223 R HA 0.107 4.449 4.340 0.003 0.000 0.292 223 R C -0.001 176.209 176.300 -0.150 0.000 0.998 223 R CA 0.202 56.163 56.100 -0.232 0.000 1.056 223 R CB -0.250 29.776 30.300 -0.457 0.000 0.939 223 R HN 0.486 nan 8.270 nan 0.000 0.411 224 Y N 0.896 121.225 120.300 0.048 0.000 4.936 224 Y HA -0.339 4.213 4.550 0.003 0.000 0.260 224 Y C -0.095 175.659 175.900 -0.243 0.000 0.928 224 Y CA 0.623 58.677 58.100 -0.077 0.000 1.869 224 Y CB -1.853 36.547 38.460 -0.100 0.000 1.344 224 Y HN 0.674 nan 8.280 nan 0.000 0.521 225 Y N 0.109 120.453 120.300 0.074 0.000 2.571 225 Y HA 0.449 5.002 4.550 0.003 0.000 0.275 225 Y C 0.563 176.445 175.900 -0.030 0.000 1.179 225 Y CA 0.168 58.264 58.100 -0.007 0.000 1.242 225 Y CB 0.877 39.343 38.460 0.009 0.000 1.126 225 Y HN -0.069 nan 8.280 nan 0.000 0.524 226 S N 0.246 116.000 115.700 0.090 0.000 2.502 226 S HA 0.681 5.153 4.470 0.003 0.000 0.304 226 S C -0.758 173.885 174.600 0.071 0.000 1.097 226 S CA -0.707 57.542 58.200 0.083 0.000 1.045 226 S CB 2.070 65.321 63.200 0.085 0.000 1.019 226 S HN -0.136 nan 8.310 nan 0.000 0.481 227 V N 4.033 123.994 119.914 0.079 0.000 2.531 227 V HA 0.536 4.658 4.120 0.003 0.000 0.301 227 V C -0.720 175.430 176.094 0.094 0.000 1.034 227 V CA -0.831 61.507 62.300 0.063 0.000 0.865 227 V CB 1.842 33.682 31.823 0.028 0.000 0.995 227 V HN 0.797 nan 8.190 nan 0.000 0.424 228 N N 2.845 121.574 118.700 0.049 0.000 2.346 228 N HA 0.535 5.277 4.740 0.003 0.000 0.289 228 N C -1.143 174.291 175.510 -0.126 0.000 1.027 228 N CA -0.323 52.744 53.050 0.028 0.000 0.864 228 N CB 2.668 41.153 38.487 -0.004 0.000 1.370 228 N HN 0.389 nan 8.380 nan 0.000 0.481 229 V N 3.716 123.489 119.914 -0.234 0.000 2.284 229 V HA 0.316 4.438 4.120 0.003 0.000 0.274 229 V C -2.160 173.669 176.094 -0.441 0.000 1.023 229 V CA -1.613 60.517 62.300 -0.283 0.000 0.808 229 V CB 1.140 32.829 31.823 -0.224 0.000 1.035 229 V HN 0.468 nan 8.190 nan 0.000 0.445 230 P HA 0.429 nan 4.420 nan 0.000 0.276 230 P C -0.630 176.624 177.300 -0.077 0.000 1.243 230 P CA 0.143 63.110 63.100 -0.222 0.000 0.768 230 P CB 1.325 32.872 31.700 -0.254 0.000 0.856 231 I N 2.569 123.170 120.570 0.051 0.000 2.689 231 I HA 0.295 4.467 4.170 0.003 0.000 0.299 231 I C 0.378 176.584 176.117 0.149 0.000 1.059 231 I CA -1.104 60.222 61.300 0.044 0.000 1.055 231 I CB 2.328 40.313 38.000 -0.025 0.000 1.243 231 I HN 0.160 nan 8.210 nan 0.000 0.425 232 Q N 2.232 122.064 119.800 0.054 0.000 2.199 232 Q HA 0.309 4.651 4.340 0.003 0.000 0.232 232 Q C -1.028 175.030 176.000 0.096 0.000 0.969 232 Q CA -0.767 55.077 55.803 0.068 0.000 0.925 232 Q CB 0.841 29.589 28.738 0.017 0.000 1.198 232 Q HN 0.382 nan 8.270 nan 0.000 0.494 233 D N -0.095 120.357 120.400 0.087 0.000 2.506 233 D HA 0.244 4.886 4.640 0.003 0.000 0.234 233 D C 0.944 177.275 176.300 0.051 0.000 1.143 233 D CA 1.811 55.878 54.000 0.112 0.000 0.871 233 D CB 0.363 41.190 40.800 0.045 0.000 1.190 233 D HN 0.730 nan 8.370 nan 0.000 0.459 234 G N 1.721 110.562 108.800 0.068 0.000 2.163 234 G HA2 -0.258 3.704 3.960 0.003 0.000 0.213 234 G HA3 -0.258 3.704 3.960 0.003 0.000 0.213 234 G C 0.523 175.393 174.900 -0.050 0.000 0.991 234 G CA -0.196 44.912 45.100 0.013 0.000 0.653 234 G HN 0.570 nan 8.290 nan 0.000 0.518 235 I N 1.121 121.599 120.570 -0.153 0.000 2.692 235 I HA 0.358 4.530 4.170 0.003 0.000 0.284 235 I C 0.659 176.706 176.117 -0.118 0.000 1.159 235 I CA 0.099 61.283 61.300 -0.193 0.000 1.423 235 I CB 0.521 38.300 38.000 -0.369 0.000 1.380 235 I HN 0.339 nan 8.210 nan 0.000 0.580 236 Q N 4.504 124.266 119.800 -0.062 0.000 2.486 236 Q HA 0.202 4.544 4.340 0.003 0.000 0.274 236 Q C 0.246 176.244 176.000 -0.004 0.000 1.076 236 Q CA -0.901 54.879 55.803 -0.038 0.000 0.872 236 Q CB 1.140 29.860 28.738 -0.029 0.000 1.383 236 Q HN 0.581 nan 8.270 nan 0.000 0.478 237 D N 0.866 121.257 120.400 -0.014 0.000 2.116 237 D HA -0.207 4.435 4.640 0.003 0.000 0.193 237 D C 1.366 177.716 176.300 0.083 0.000 0.998 237 D CA 1.575 55.583 54.000 0.013 0.000 0.836 237 D CB 0.216 40.998 40.800 -0.031 0.000 0.951 237 D HN 0.476 nan 8.370 nan 0.000 0.449 238 E N 0.313 120.545 120.200 0.053 0.000 2.031 238 E HA -0.168 4.184 4.350 0.003 0.000 0.193 238 E C 2.082 178.739 176.600 0.094 0.000 0.994 238 E CA 0.789 57.232 56.400 0.072 0.000 0.800 238 E CB -0.012 29.708 29.700 0.033 0.000 0.752 238 E HN 0.196 nan 8.360 nan 0.000 0.447 239 K N -0.039 120.392 120.400 0.052 0.000 2.103 239 K HA -0.164 4.158 4.320 0.003 0.000 0.204 239 K C 2.152 178.760 176.600 0.014 0.000 1.052 239 K CA 0.781 57.075 56.287 0.011 0.000 0.945 239 K CB -0.145 32.339 32.500 -0.027 0.000 0.722 239 K HN 0.060 nan 8.250 nan 0.000 0.443 240 Y N 0.247 120.509 120.300 -0.063 0.000 2.145 240 Y HA -0.307 4.245 4.550 0.003 0.000 0.286 240 Y C 2.079 177.963 175.900 -0.026 0.000 1.145 240 Y CA 2.006 60.061 58.100 -0.074 0.000 1.148 240 Y CB -0.492 37.930 38.460 -0.063 0.000 0.981 240 Y HN 0.171 nan 8.280 nan 0.000 0.507 241 Y N 0.800 121.190 120.300 0.149 0.000 2.165 241 Y HA -0.340 4.212 4.550 0.003 0.000 0.286 241 Y C 2.465 178.318 175.900 -0.078 0.000 1.155 241 Y CA 2.154 60.280 58.100 0.043 0.000 1.164 241 Y CB -0.303 38.176 38.460 0.032 0.000 0.978 241 Y HN 0.246 nan 8.280 nan 0.000 0.513 242 Q N 0.099 119.817 119.800 -0.137 0.000 2.096 242 Q HA -0.213 4.129 4.340 0.003 0.000 0.204 242 Q C 2.252 178.074 176.000 -0.297 0.000 0.982 242 Q CA 2.287 57.953 55.803 -0.228 0.000 0.850 242 Q CB -0.222 28.459 28.738 -0.095 0.000 0.901 242 Q HN 0.579 nan 8.270 nan 0.000 0.422 243 I N -0.228 120.180 120.570 -0.269 0.000 2.142 243 I HA -0.338 3.834 4.170 0.003 0.000 0.240 243 I C 2.651 178.561 176.117 -0.345 0.000 1.078 243 I CA 0.753 61.877 61.300 -0.293 0.000 1.343 243 I CB -0.398 37.404 38.000 -0.330 0.000 1.046 243 I HN 0.384 nan 8.210 nan 0.000 0.405 244 C N 0.927 119.978 119.300 -0.414 0.000 2.413 244 C HA -0.208 4.254 4.460 0.003 0.000 0.276 244 C C 2.862 177.586 174.990 -0.442 0.000 1.236 244 C CA 1.643 60.441 59.018 -0.367 0.000 1.735 244 C CB -0.964 26.625 27.740 -0.251 0.000 2.031 244 C HN 0.529 nan 8.230 nan 0.000 0.474 245 E N -0.206 119.559 120.200 -0.725 0.000 2.085 245 E HA -0.212 4.141 4.350 0.003 0.000 0.194 245 E C 2.274 178.564 176.600 -0.517 0.000 0.994 245 E CA 1.494 57.340 56.400 -0.923 0.000 0.801 245 E CB -0.260 28.757 29.700 -1.138 0.000 0.743 245 E HN 0.690 nan 8.360 nan 0.000 0.453 246 S N -0.485 115.000 115.700 -0.359 0.000 2.356 246 S HA -0.130 4.342 4.470 0.003 0.000 0.223 246 S C 2.054 176.577 174.600 -0.128 0.000 1.032 246 S CA 1.417 59.496 58.200 -0.202 0.000 1.005 246 S CB -0.243 62.853 63.200 -0.172 0.000 0.867 246 S HN 0.207 nan 8.310 nan 0.000 0.449 247 V N 2.055 121.886 119.914 -0.139 0.000 2.307 247 V HA -0.087 4.035 4.120 0.003 0.000 0.245 247 V C 2.479 178.579 176.094 0.011 0.000 1.045 247 V CA 1.784 64.042 62.300 -0.070 0.000 1.024 247 V CB -0.688 31.083 31.823 -0.086 0.000 0.651 247 V HN 0.486 nan 8.190 nan 0.000 0.449 248 L N -0.233 121.003 121.223 0.022 0.000 2.141 248 L HA -0.146 4.196 4.340 0.003 0.000 0.209 248 L C 2.604 179.725 176.870 0.418 0.000 1.094 248 L CA 1.442 56.439 54.840 0.261 0.000 0.763 248 L CB -0.605 41.639 42.059 0.308 0.000 0.908 248 L HN 0.340 nan 8.230 nan 0.000 0.437 249 K N 0.363 120.912 120.400 0.249 0.000 2.002 249 K HA -0.197 4.125 4.320 0.003 0.000 0.209 249 K C 1.939 178.683 176.600 0.240 0.000 1.048 249 K CA 1.376 57.855 56.287 0.320 0.000 0.930 249 K CB 0.079 32.674 32.500 0.158 0.000 0.714 249 K HN 0.236 nan 8.250 nan 0.000 0.438 250 E N 0.483 120.757 120.200 0.123 0.000 2.110 250 E HA -0.136 4.216 4.350 0.003 0.000 0.193 250 E C 2.159 178.803 176.600 0.074 0.000 0.988 250 E CA 0.883 57.323 56.400 0.066 0.000 0.804 250 E CB -0.142 29.561 29.700 0.006 0.000 0.745 250 E HN 0.141 nan 8.360 nan 0.000 0.458 251 V N 0.811 120.791 119.914 0.110 0.000 2.307 251 V HA -0.254 3.868 4.120 0.003 0.000 0.245 251 V C 2.210 178.374 176.094 0.117 0.000 1.045 251 V CA 1.726 64.082 62.300 0.094 0.000 1.024 251 V CB -0.647 31.238 31.823 0.105 0.000 0.651 251 V HN 0.224 nan 8.190 nan 0.000 0.449 252 Y N 0.979 121.264 120.300 -0.026 0.000 2.114 252 Y HA -0.319 4.233 4.550 0.003 0.000 0.282 252 Y C 2.659 178.466 175.900 -0.154 0.000 1.165 252 Y CA 2.146 60.093 58.100 -0.255 0.000 1.148 252 Y CB -0.273 37.946 38.460 -0.402 0.000 0.972 252 Y HN 0.319 nan 8.280 nan 0.000 0.504 253 Q N -0.631 119.164 119.800 -0.007 0.000 2.046 253 Q HA -0.174 4.168 4.340 0.003 0.000 0.200 253 Q C 2.553 178.489 176.000 -0.107 0.000 0.975 253 Q CA 1.436 57.194 55.803 -0.074 0.000 0.836 253 Q CB -0.417 28.339 28.738 0.030 0.000 0.896 253 Q HN 0.600 nan 8.270 nan 0.000 0.428 254 A N 0.081 122.877 122.820 -0.041 0.000 1.898 254 A HA -0.145 4.177 4.320 0.003 0.000 0.216 254 A C 1.693 179.295 177.584 0.030 0.000 1.181 254 A CA 1.120 53.145 52.037 -0.020 0.000 0.620 254 A CB -0.398 18.589 19.000 -0.023 0.000 0.819 254 A HN 0.427 nan 8.150 nan 0.000 0.442 255 F N -0.054 119.811 119.950 -0.141 0.000 2.678 255 F HA 0.232 4.761 4.527 0.004 0.000 0.291 255 F C 0.668 176.371 175.800 -0.162 0.000 1.123 255 F CA 0.287 58.235 58.000 -0.087 0.000 1.395 255 F CB -0.029 38.947 39.000 -0.040 0.000 1.121 255 F HN 0.408 nan 8.300 nan 0.000 0.592 256 N N 2.211 120.676 118.700 -0.390 0.000 2.650 256 N HA -0.143 4.599 4.740 0.003 0.000 0.272 256 N C -2.561 172.616 175.510 -0.556 0.000 1.058 256 N CA -0.046 52.657 53.050 -0.578 0.000 0.765 256 N CB -0.433 37.788 38.487 -0.444 0.000 0.902 256 N HN 0.085 nan 8.380 nan 0.000 0.551 257 P HA 0.022 nan 4.420 nan 0.000 0.269 257 P C 0.159 177.357 177.300 -0.170 0.000 1.209 257 P CA -0.046 62.925 63.100 -0.214 0.000 0.776 257 P CB 0.732 32.467 31.700 0.059 0.000 0.876 258 K N 0.252 120.593 120.400 -0.099 0.000 2.354 258 K HA 0.398 4.721 4.320 0.003 0.000 0.194 258 K C 0.653 177.150 176.600 -0.173 0.000 1.038 258 K CA 0.187 56.458 56.287 -0.028 0.000 1.052 258 K CB 0.608 33.177 32.500 0.115 0.000 0.861 258 K HN 0.603 nan 8.250 nan 0.000 0.535 259 A N 0.253 122.959 122.820 -0.190 0.000 2.612 259 A HA 0.597 4.919 4.320 0.003 0.000 0.293 259 A C -1.359 176.186 177.584 -0.065 0.000 1.075 259 A CA -0.618 51.218 52.037 -0.335 0.000 0.680 259 A CB 1.546 20.084 19.000 -0.771 0.000 1.279 259 A HN -0.137 nan 8.150 nan 0.000 0.411 260 V N 0.707 120.603 119.914 -0.030 0.000 2.604 260 V HA 0.651 4.773 4.120 0.003 0.000 0.305 260 V C -0.608 175.509 176.094 0.039 0.000 1.043 260 V CA -0.599 61.752 62.300 0.085 0.000 0.888 260 V CB 1.753 33.689 31.823 0.187 0.000 0.995 260 V HN 0.769 nan 8.190 nan 0.000 0.429 261 V N 5.399 125.365 119.914 0.087 0.000 2.487 261 V HA 0.535 4.657 4.120 0.003 0.000 0.298 261 V C -0.811 175.298 176.094 0.025 0.000 1.028 261 V CA -0.562 61.795 62.300 0.095 0.000 0.860 261 V CB 1.717 33.670 31.823 0.216 0.000 0.991 261 V HN 0.626 nan 8.190 nan 0.000 0.427 262 L N 4.680 125.878 121.223 -0.043 0.000 2.372 262 L HA 0.516 4.858 4.340 0.003 0.000 0.273 262 L C -0.370 176.428 176.870 -0.120 0.000 0.989 262 L CA 0.048 54.822 54.840 -0.109 0.000 0.841 262 L CB 1.578 43.596 42.059 -0.068 0.000 1.225 262 L HN 0.682 nan 8.230 nan 0.000 0.414 263 Q N 5.108 124.803 119.800 -0.175 0.000 2.274 263 Q HA 0.377 4.719 4.340 0.003 0.000 0.256 263 Q C -0.997 174.970 176.000 -0.053 0.000 0.927 263 Q CA -0.210 55.520 55.803 -0.123 0.000 0.939 263 Q CB 1.310 29.980 28.738 -0.113 0.000 1.201 263 Q HN 0.820 nan 8.270 nan 0.000 0.426 264 L N 3.588 124.807 121.223 -0.007 0.000 3.096 264 L HA 0.345 4.687 4.340 0.003 0.000 0.272 264 L C 0.797 177.841 176.870 0.290 0.000 1.311 264 L CA -0.660 54.266 54.840 0.144 0.000 0.943 264 L CB 0.914 43.106 42.059 0.222 0.000 1.348 264 L HN 0.643 nan 8.230 nan 0.000 0.562 265 G N 0.134 109.040 108.800 0.177 0.000 2.265 265 G HA2 0.197 4.159 3.960 0.003 0.000 0.240 265 G HA3 0.197 4.159 3.960 0.003 0.000 0.240 265 G C 0.851 175.889 174.900 0.230 0.000 1.270 265 G CA 0.344 45.583 45.100 0.233 0.000 0.901 265 G HN 0.501 nan 8.290 nan 0.000 0.507 266 A N 2.117 125.022 122.820 0.141 0.000 2.337 266 A HA 0.178 4.500 4.320 0.003 0.000 0.227 266 A C 1.664 179.183 177.584 -0.108 0.000 1.259 266 A CA 0.811 52.798 52.037 -0.083 0.000 0.870 266 A CB 0.025 18.734 19.000 -0.486 0.000 0.927 266 A HN 0.648 nan 8.150 nan 0.000 0.497 267 D N -0.207 120.177 120.400 -0.027 0.000 2.378 267 D HA -0.131 4.511 4.640 0.003 0.000 0.227 267 D C 1.398 177.734 176.300 0.060 0.000 1.012 267 D CA 1.395 55.433 54.000 0.063 0.000 0.905 267 D CB -1.066 39.911 40.800 0.295 0.000 0.895 267 D HN 0.410 nan 8.370 nan 0.000 0.532 268 T N -2.189 112.389 114.554 0.039 0.000 3.067 268 T HA 0.076 4.428 4.350 0.003 0.000 0.261 268 T C 1.016 175.764 174.700 0.081 0.000 1.110 268 T CA -0.312 61.837 62.100 0.082 0.000 1.113 268 T CB -0.098 68.867 68.868 0.162 0.000 0.917 268 T HN -0.009 nan 8.240 nan 0.000 0.499 269 I N 2.784 123.356 120.570 0.003 0.000 2.496 269 I HA 0.410 4.582 4.170 0.003 0.000 0.285 269 I C 1.143 177.247 176.117 -0.023 0.000 1.080 269 I CA -1.381 59.895 61.300 -0.039 0.000 1.404 269 I CB -0.253 37.684 38.000 -0.104 0.000 1.403 269 I HN 0.294 nan 8.210 nan 0.000 0.539 270 A N 4.869 127.675 122.820 -0.023 0.000 2.598 270 A HA 0.317 4.639 4.320 0.003 0.000 0.239 270 A C 1.364 178.927 177.584 -0.035 0.000 1.032 270 A CA 0.931 52.956 52.037 -0.019 0.000 0.760 270 A CB -0.479 18.501 19.000 -0.032 0.000 0.946 270 A HN 1.436 nan 8.150 nan 0.000 0.512 271 G N 1.256 110.043 108.800 -0.020 0.000 2.213 271 G HA2 -0.206 3.756 3.960 0.003 0.000 0.226 271 G HA3 -0.206 3.756 3.960 0.003 0.000 0.226 271 G C 0.162 175.054 174.900 -0.014 0.000 0.992 271 G CA 0.334 45.415 45.100 -0.031 0.000 0.632 271 G HN 1.057 nan 8.290 nan 0.000 0.511 272 D N 1.777 122.182 120.400 0.009 0.000 2.424 272 D HA 0.234 4.876 4.640 0.003 0.000 0.244 272 D C -0.149 176.204 176.300 0.088 0.000 1.134 272 D CA -0.683 53.351 54.000 0.058 0.000 0.881 272 D CB 1.580 42.436 40.800 0.094 0.000 1.191 272 D HN 0.164 nan 8.370 nan 0.000 0.445 273 P HA -0.146 nan 4.420 nan 0.000 0.219 273 P C 1.618 178.984 177.300 0.109 0.000 1.146 273 P CA 0.962 64.117 63.100 0.092 0.000 0.808 273 P CB 0.157 31.910 31.700 0.088 0.000 0.779 274 M N -1.260 118.437 119.600 0.162 0.000 2.358 274 M HA -0.060 4.422 4.480 0.003 0.000 0.264 274 M C 1.038 177.419 176.300 0.135 0.000 1.064 274 M CA 0.711 56.119 55.300 0.180 0.000 1.093 274 M CB -0.992 31.773 32.600 0.274 0.000 1.401 274 M HN -0.062 nan 8.290 nan 0.000 0.440 275 C N 1.292 120.654 119.300 0.103 0.000 3.727 275 C HA -0.201 4.262 4.460 0.003 0.000 0.293 275 C C 1.295 176.325 174.990 0.066 0.000 1.339 275 C CA 0.538 59.600 59.018 0.074 0.000 2.150 275 C CB -1.890 25.886 27.740 0.061 0.000 1.383 275 C HN 0.705 nan 8.230 nan 0.000 0.614 276 S N -0.689 115.049 115.700 0.064 0.000 3.226 276 S HA 0.427 4.900 4.470 0.003 0.000 0.195 276 S C 0.482 175.220 174.600 0.231 0.000 0.793 276 S CA 0.079 58.307 58.200 0.046 0.000 0.816 276 S CB -0.075 63.033 63.200 -0.153 0.000 0.847 276 S HN 0.618 nan 8.310 nan 0.000 0.630 277 F N 2.168 122.105 119.950 -0.022 0.000 2.399 277 F HA 0.322 4.850 4.527 0.002 0.000 0.313 277 F C 1.041 176.831 175.800 -0.017 0.000 1.202 277 F CA -0.375 57.620 58.000 -0.009 0.000 1.192 277 F CB 0.351 39.355 39.000 0.007 0.000 1.256 277 F HN 0.197 nan 8.300 nan 0.000 0.558 278 N N 1.307 120.096 118.700 0.148 0.000 2.588 278 N HA 0.135 4.877 4.740 0.003 0.000 0.298 278 N C -0.922 174.587 175.510 -0.003 0.000 1.718 278 N CA -0.135 52.944 53.050 0.048 0.000 0.888 278 N CB 0.147 38.646 38.487 0.021 0.000 1.389 278 N HN 0.311 nan 8.380 nan 0.000 0.491 279 M N 0.395 119.992 119.600 -0.006 0.000 2.247 279 M HA 0.282 4.764 4.480 0.003 0.000 0.326 279 M C 0.933 177.180 176.300 -0.088 0.000 1.134 279 M CA -0.114 55.139 55.300 -0.078 0.000 1.136 279 M CB 0.700 33.221 32.600 -0.131 0.000 1.454 279 M HN 0.301 nan 8.290 nan 0.000 0.467 280 T N -1.743 112.741 114.554 -0.117 0.000 2.950 280 T HA 0.520 4.872 4.350 0.003 0.000 0.288 280 T C -2.266 172.330 174.700 -0.172 0.000 1.035 280 T CA -1.832 60.180 62.100 -0.147 0.000 1.028 280 T CB 1.696 70.467 68.868 -0.162 0.000 1.109 280 T HN 0.314 nan 8.240 nan 0.000 0.514 281 P HA -0.065 nan 4.420 nan 0.000 0.220 281 P C 1.617 178.770 177.300 -0.244 0.000 1.144 281 P CA 0.452 63.426 63.100 -0.210 0.000 0.800 281 P CB -0.152 31.365 31.700 -0.305 0.000 0.772 282 V N -0.228 119.458 119.914 -0.379 0.000 2.358 282 V HA -0.165 3.957 4.120 0.003 0.000 0.246 282 V C 2.609 178.666 176.094 -0.062 0.000 1.047 282 V CA 2.452 64.617 62.300 -0.226 0.000 1.035 282 V CB -1.871 29.811 31.823 -0.235 0.000 0.658 282 V HN 0.170 nan 8.190 nan 0.000 0.452 283 G N 0.357 109.105 108.800 -0.088 0.000 2.421 283 G HA2 -0.191 3.771 3.960 0.003 0.000 0.216 283 G HA3 -0.191 3.771 3.960 0.003 0.000 0.216 283 G C 1.462 176.363 174.900 0.002 0.000 1.171 283 G CA 0.866 45.936 45.100 -0.050 0.000 0.775 283 G HN 0.382 nan 8.290 nan 0.000 0.543 284 I N 1.939 122.495 120.570 -0.024 0.000 2.394 284 I HA -0.067 4.106 4.170 0.003 0.000 0.251 284 I C 2.991 179.178 176.117 0.117 0.000 1.136 284 I CA 1.233 62.557 61.300 0.040 0.000 1.425 284 I CB -1.539 36.482 38.000 0.035 0.000 1.079 284 I HN 0.234 nan 8.210 nan 0.000 0.425 285 G N 0.829 109.719 108.800 0.149 0.000 2.432 285 G HA2 -0.228 3.734 3.960 0.003 0.000 0.219 285 G HA3 -0.228 3.734 3.960 0.003 0.000 0.219 285 G C 1.842 176.785 174.900 0.072 0.000 1.135 285 G CA 0.322 45.530 45.100 0.180 0.000 0.767 285 G HN 0.333 nan 8.290 nan 0.000 0.550 286 K N -0.378 120.023 120.400 0.000 0.000 2.057 286 K HA -0.077 4.245 4.320 0.003 0.000 0.207 286 K C 2.645 179.299 176.600 0.090 0.000 1.049 286 K CA 1.227 57.422 56.287 -0.153 0.000 0.931 286 K CB -0.329 31.803 32.500 -0.612 0.000 0.714 286 K HN 0.350 nan 8.250 nan 0.000 0.440 287 C N 0.685 120.133 119.300 0.246 0.000 2.429 287 C HA -0.102 4.360 4.460 0.003 0.000 0.277 287 C C 2.528 177.608 174.990 0.150 0.000 1.262 287 C CA 0.213 59.412 59.018 0.301 0.000 1.733 287 C CB -0.776 27.134 27.740 0.283 0.000 2.010 287 C HN 0.465 nan 8.230 nan 0.000 0.483 288 L N 1.599 122.880 121.223 0.095 0.000 2.046 288 L HA -0.108 4.234 4.340 0.003 0.000 0.208 288 L C 2.387 179.233 176.870 -0.039 0.000 1.077 288 L CA 1.886 56.740 54.840 0.023 0.000 0.747 288 L CB -0.756 41.334 42.059 0.051 0.000 0.896 288 L HN 0.261 nan 8.230 nan 0.000 0.432 289 K N -1.608 118.783 120.400 -0.014 0.000 2.097 289 K HA -0.240 4.082 4.320 0.003 0.000 0.206 289 K C 2.147 178.681 176.600 -0.111 0.000 1.049 289 K CA 1.879 58.130 56.287 -0.060 0.000 0.933 289 K CB -0.495 31.981 32.500 -0.041 0.000 0.717 289 K HN 0.373 nan 8.250 nan 0.000 0.442 290 Y N 1.463 121.664 120.300 -0.164 0.000 2.181 290 Y HA -0.195 4.357 4.550 0.004 0.000 0.288 290 Y C 1.851 177.321 175.900 -0.717 0.000 1.146 290 Y CA 1.387 59.323 58.100 -0.274 0.000 1.164 290 Y CB -0.027 38.372 38.460 -0.102 0.000 0.982 290 Y HN -0.057 nan 8.280 nan 0.000 0.515 291 I N -0.605 119.584 120.570 -0.635 0.000 2.286 291 I HA -0.293 3.879 4.170 0.003 0.000 0.245 291 I C 2.147 177.838 176.117 -0.710 0.000 1.104 291 I CA 0.974 61.620 61.300 -1.090 0.000 1.397 291 I CB -0.335 37.337 38.000 -0.547 0.000 1.072 291 I HN 0.198 nan 8.210 nan 0.000 0.417 292 L N 0.584 121.578 121.223 -0.381 0.000 2.191 292 L HA -0.230 4.112 4.340 0.003 0.000 0.212 292 L C 2.690 179.429 176.870 -0.218 0.000 1.103 292 L CA 1.150 55.859 54.840 -0.218 0.000 0.769 292 L CB -0.720 41.253 42.059 -0.143 0.000 0.908 292 L HN 0.434 nan 8.230 nan 0.000 0.438 293 Q N 0.069 119.660 119.800 -0.347 0.000 2.234 293 Q HA -0.239 4.103 4.340 0.003 0.000 0.206 293 Q C 1.826 177.731 176.000 -0.158 0.000 0.980 293 Q CA 1.579 57.211 55.803 -0.284 0.000 0.869 293 Q CB -0.181 28.328 28.738 -0.383 0.000 0.912 293 Q HN 0.534 nan 8.270 nan 0.000 0.436 294 W N 0.974 122.113 121.300 -0.269 0.000 2.421 294 W HA -0.037 4.625 4.660 0.003 0.000 0.270 294 W C 0.646 177.120 176.519 -0.076 0.000 1.233 294 W CA 0.968 58.180 57.345 -0.222 0.000 1.226 294 W CB -0.512 28.826 29.460 -0.204 0.000 1.121 294 W HN 0.400 nan 8.180 nan 0.000 0.579 295 Q N -0.779 119.097 119.800 0.127 0.000 2.468 295 Q HA -0.209 4.133 4.340 0.003 0.000 0.289 295 Q C -0.345 175.712 176.000 0.096 0.000 1.299 295 Q CA 0.334 56.184 55.803 0.077 0.000 0.838 295 Q CB -2.275 26.497 28.738 0.058 0.000 1.195 295 Q HN 0.236 nan 8.270 nan 0.000 0.456 296 L N -0.289 121.007 121.223 0.121 0.000 2.352 296 L HA 0.724 5.066 4.340 0.003 0.000 0.269 296 L C 0.784 177.640 176.870 -0.022 0.000 1.034 296 L CA -0.746 54.131 54.840 0.061 0.000 0.806 296 L CB 1.067 43.195 42.059 0.114 0.000 1.244 296 L HN 0.233 nan 8.230 nan 0.000 0.447 297 A N 1.339 124.078 122.820 -0.136 0.000 2.573 297 A HA 0.301 4.623 4.320 0.003 0.000 0.250 297 A C -0.018 177.469 177.584 -0.161 0.000 1.049 297 A CA 0.492 52.416 52.037 -0.189 0.000 0.767 297 A CB -0.539 18.194 19.000 -0.445 0.000 0.965 297 A HN 0.658 nan 8.150 nan 0.000 0.514 298 T N 3.895 118.396 114.554 -0.090 0.000 2.881 298 T HA 0.440 4.792 4.350 0.003 0.000 0.291 298 T C -0.877 173.774 174.700 -0.081 0.000 0.990 298 T CA -0.388 61.672 62.100 -0.067 0.000 0.976 298 T CB 1.091 69.932 68.868 -0.045 0.000 0.970 298 T HN 0.576 nan 8.240 nan 0.000 0.438 299 L N 5.504 126.681 121.223 -0.077 0.000 2.262 299 L HA 0.556 4.898 4.340 0.003 0.000 0.288 299 L C -0.971 175.820 176.870 -0.132 0.000 1.035 299 L CA -1.043 53.741 54.840 -0.093 0.000 0.820 299 L CB 0.123 42.152 42.059 -0.050 0.000 1.204 299 L HN 0.519 nan 8.230 nan 0.000 0.424 300 I N 6.674 127.104 120.570 -0.234 0.000 2.331 300 I HA 0.363 4.535 4.170 0.003 0.000 0.292 300 I C 0.034 175.882 176.117 -0.448 0.000 0.998 300 I CA -0.324 60.763 61.300 -0.356 0.000 1.267 300 I CB 1.195 38.876 38.000 -0.532 0.000 1.386 300 I HN 0.545 nan 8.210 nan 0.000 0.476 301 L N 4.550 125.567 121.223 -0.344 0.000 2.301 301 L HA 0.728 5.070 4.340 0.003 0.000 0.264 301 L C 0.939 177.607 176.870 -0.336 0.000 1.016 301 L CA -0.620 54.026 54.840 -0.322 0.000 0.821 301 L CB 1.971 43.920 42.059 -0.184 0.000 1.346 301 L HN 0.649 nan 8.230 nan 0.000 0.429 302 G N -0.845 107.701 108.800 -0.424 0.000 2.975 302 G HA2 0.708 4.670 3.960 0.003 0.000 0.159 302 G HA3 0.708 4.670 3.960 0.003 0.000 0.159 302 G C 0.062 174.733 174.900 -0.382 0.000 1.525 302 G CA 0.208 44.898 45.100 -0.683 0.000 1.075 302 G HN 0.965 nan 8.290 nan 0.000 0.574 303 G N -1.964 106.658 108.800 -0.297 0.000 2.451 303 G HA2 0.505 4.467 3.960 0.003 0.000 0.083 303 G HA3 0.505 4.467 3.960 0.003 0.000 0.083 303 G C 0.438 175.201 174.900 -0.227 0.000 1.107 303 G CA 0.352 45.138 45.100 -0.524 0.000 1.117 303 G HN 1.391 nan 8.290 nan 0.000 0.454 304 G N -0.840 107.929 108.800 -0.051 0.000 2.683 304 G HA2 0.658 4.620 3.960 0.003 0.000 0.260 304 G HA3 0.658 4.620 3.960 0.003 0.000 0.260 304 G C 0.623 175.282 174.900 -0.403 0.000 1.238 304 G CA 0.689 45.731 45.100 -0.097 0.000 0.934 304 G HN 2.224 nan 8.290 nan 0.000 0.534 305 G N -1.893 106.226 108.800 -1.135 0.000 2.486 305 G HA2 0.204 4.166 3.960 0.003 0.000 0.220 305 G HA3 0.204 4.166 3.960 0.003 0.000 0.220 305 G C -0.363 173.957 174.900 -0.966 0.000 1.313 305 G CA -0.562 44.041 45.100 -0.829 0.000 1.187 305 G HN 0.567 nan 8.290 nan 0.000 0.599 306 F N 0.806 120.754 119.950 -0.003 0.000 2.682 306 F HA 0.370 4.899 4.527 0.004 0.000 0.308 306 F C 1.117 176.884 175.800 -0.054 0.000 1.093 306 F CA -0.718 57.279 58.000 -0.006 0.000 1.244 306 F CB 0.896 39.929 39.000 0.054 0.000 1.052 306 F HN 0.402 nan 8.300 nan 0.000 0.573 307 N N 2.223 120.905 118.700 -0.030 0.000 2.500 307 N HA 0.206 4.948 4.740 0.003 0.000 0.236 307 N C 0.874 176.267 175.510 -0.195 0.000 1.022 307 N CA 0.082 53.075 53.050 -0.095 0.000 0.935 307 N CB 0.830 39.258 38.487 -0.098 0.000 1.147 307 N HN 0.260 nan 8.380 nan 0.000 0.512 308 L N 2.491 123.602 121.223 -0.187 0.000 2.027 308 L HA -0.108 4.234 4.340 0.003 0.000 0.206 308 L C 2.346 179.040 176.870 -0.292 0.000 1.074 308 L CA 1.316 56.013 54.840 -0.239 0.000 0.745 308 L CB -0.586 41.357 42.059 -0.193 0.000 0.898 308 L HN 0.495 nan 8.230 nan 0.000 0.433 309 A N 0.529 123.146 122.820 -0.339 0.000 1.877 309 A HA -0.217 4.105 4.320 0.003 0.000 0.216 309 A C 2.048 179.480 177.584 -0.254 0.000 1.186 309 A CA 2.042 53.796 52.037 -0.471 0.000 0.620 309 A CB -0.638 17.899 19.000 -0.772 0.000 0.822 309 A HN 0.413 nan 8.150 nan 0.000 0.443 310 N N -0.387 118.167 118.700 -0.244 0.000 2.289 310 N HA -0.085 4.657 4.740 0.003 0.000 0.184 310 N C 1.639 176.962 175.510 -0.311 0.000 1.016 310 N CA 1.763 54.688 53.050 -0.209 0.000 0.872 310 N CB -0.625 37.750 38.487 -0.188 0.000 0.973 310 N HN 0.509 nan 8.380 nan 0.000 0.433 311 T N 0.184 114.478 114.554 -0.433 0.000 2.812 311 T HA 0.036 4.388 4.350 0.003 0.000 0.264 311 T C 1.916 176.146 174.700 -0.782 0.000 1.042 311 T CA 1.133 62.764 62.100 -0.782 0.000 1.140 311 T CB -0.251 68.084 68.868 -0.889 0.000 0.870 311 T HN 0.303 nan 8.240 nan 0.000 0.445 312 A N 1.879 124.448 122.820 -0.417 0.000 1.902 312 A HA -0.109 4.213 4.320 0.003 0.000 0.217 312 A C 2.355 179.865 177.584 -0.123 0.000 1.181 312 A CA 1.348 53.266 52.037 -0.199 0.000 0.623 312 A CB -0.476 18.526 19.000 0.002 0.000 0.818 312 A HN 0.391 nan 8.150 nan 0.000 0.443 313 R N -1.170 119.296 120.500 -0.056 0.000 2.091 313 R HA -0.182 4.161 4.340 0.003 0.000 0.238 313 R C 2.414 178.655 176.300 -0.099 0.000 1.136 313 R CA 1.563 57.647 56.100 -0.027 0.000 0.959 313 R CB -0.932 29.366 30.300 -0.002 0.000 0.856 313 R HN 0.685 nan 8.270 nan 0.000 0.437 314 C N -0.171 119.007 119.300 -0.203 0.000 2.462 314 C HA -0.081 4.381 4.460 0.003 0.000 0.278 314 C C 2.259 177.212 174.990 -0.062 0.000 1.253 314 C CA 0.282 59.205 59.018 -0.158 0.000 1.713 314 C CB -0.981 26.596 27.740 -0.272 0.000 2.049 314 C HN 0.615 nan 8.230 nan 0.000 0.477 315 W N 0.983 122.028 121.300 -0.425 0.000 2.467 315 W HA 0.075 4.737 4.660 0.004 0.000 0.275 315 W C 2.565 178.722 176.519 -0.603 0.000 1.239 315 W CA 1.286 58.094 57.345 -0.895 0.000 1.266 315 W CB -1.770 26.782 29.460 -1.513 0.000 1.112 315 W HN 0.343 nan 8.180 nan 0.000 0.576 316 T N -0.118 114.350 114.554 -0.143 0.000 2.701 316 T HA -0.269 4.083 4.350 0.003 0.000 0.263 316 T C 1.531 176.167 174.700 -0.106 0.000 1.040 316 T CA 1.690 63.721 62.100 -0.114 0.000 1.147 316 T CB -0.881 67.903 68.868 -0.140 0.000 0.865 316 T HN 0.142 nan 8.240 nan 0.000 0.426 317 Y N 1.829 122.015 120.300 -0.191 0.000 2.165 317 Y HA -0.127 4.425 4.550 0.004 0.000 0.286 317 Y C 1.980 177.842 175.900 -0.062 0.000 1.155 317 Y CA 1.233 59.238 58.100 -0.158 0.000 1.164 317 Y CB -0.527 37.853 38.460 -0.132 0.000 0.978 317 Y HN 0.127 nan 8.280 nan 0.000 0.513 318 L N -0.899 120.339 121.223 0.025 0.000 2.141 318 L HA -0.208 4.134 4.340 0.003 0.000 0.209 318 L C 2.312 179.241 176.870 0.098 0.000 1.094 318 L CA 1.656 56.529 54.840 0.055 0.000 0.763 318 L CB -0.847 41.371 42.059 0.265 0.000 0.908 318 L HN 0.225 nan 8.230 nan 0.000 0.437 319 T N -0.307 114.355 114.554 0.181 0.000 2.746 319 T HA -0.130 4.222 4.350 0.003 0.000 0.267 319 T C 1.855 176.547 174.700 -0.013 0.000 1.039 319 T CA 1.352 63.570 62.100 0.196 0.000 1.142 319 T CB -0.479 68.535 68.868 0.244 0.000 0.866 319 T HN 0.562 nan 8.240 nan 0.000 0.444 320 G N 1.322 110.040 108.800 -0.137 0.000 2.418 320 G HA2 -0.184 3.778 3.960 0.003 0.000 0.217 320 G HA3 -0.184 3.778 3.960 0.003 0.000 0.217 320 G C 1.828 176.584 174.900 -0.241 0.000 1.158 320 G CA 1.115 46.087 45.100 -0.213 0.000 0.771 320 G HN 0.525 nan 8.290 nan 0.000 0.545 321 V N 0.109 119.823 119.914 -0.333 0.000 2.427 321 V HA -0.068 4.054 4.120 0.003 0.000 0.248 321 V C 2.589 178.602 176.094 -0.136 0.000 1.051 321 V CA 1.681 63.821 62.300 -0.267 0.000 1.048 321 V CB -0.398 31.248 31.823 -0.296 0.000 0.666 321 V HN 0.383 nan 8.190 nan 0.000 0.456 322 I N 0.012 120.532 120.570 -0.084 0.000 2.264 322 I HA -0.222 3.950 4.170 0.003 0.000 0.248 322 I C 2.367 178.449 176.117 -0.058 0.000 1.111 322 I CA 1.978 63.247 61.300 -0.052 0.000 1.382 322 I CB -0.212 37.778 38.000 -0.018 0.000 1.060 322 I HN 0.307 nan 8.210 nan 0.000 0.418 323 L N 0.048 121.232 121.223 -0.065 0.000 2.554 323 L HA 0.147 4.489 4.340 0.003 0.000 0.226 323 L C 1.601 178.431 176.870 -0.067 0.000 1.137 323 L CA 0.594 55.398 54.840 -0.060 0.000 0.863 323 L CB -0.326 41.698 42.059 -0.059 0.000 0.985 323 L HN 0.481 nan 8.230 nan 0.000 0.451 324 G N -0.057 108.692 108.800 -0.085 0.000 2.148 324 G HA2 -0.238 3.724 3.960 0.003 0.000 0.254 324 G HA3 -0.238 3.724 3.960 0.003 0.000 0.254 324 G C 0.214 175.067 174.900 -0.079 0.000 0.981 324 G CA -0.018 45.035 45.100 -0.080 0.000 0.670 324 G HN 0.175 nan 8.290 nan 0.000 0.528 325 K N 0.872 121.216 120.400 -0.094 0.000 2.110 325 K HA 0.615 4.937 4.320 0.003 0.000 0.263 325 K C 0.520 177.060 176.600 -0.101 0.000 0.975 325 K CA 0.162 56.401 56.287 -0.080 0.000 0.895 325 K CB 1.573 34.033 32.500 -0.068 0.000 1.060 325 K HN 0.456 nan 8.250 nan 0.000 0.448 326 T N 0.401 114.920 114.554 -0.058 0.000 2.767 326 T HA 0.526 4.878 4.350 0.003 0.000 0.284 326 T C 0.249 174.940 174.700 -0.015 0.000 0.973 326 T CA -0.817 61.260 62.100 -0.039 0.000 0.996 326 T CB 0.310 69.176 68.868 -0.003 0.000 0.927 326 T HN 0.319 nan 8.240 nan 0.000 0.456 327 L N 2.921 124.131 121.223 -0.021 0.000 2.399 327 L HA 0.518 4.860 4.340 0.003 0.000 0.265 327 L C 1.109 178.044 176.870 0.110 0.000 1.089 327 L CA -1.161 53.684 54.840 0.008 0.000 0.802 327 L CB 1.481 43.391 42.059 -0.248 0.000 1.180 327 L HN 0.816 nan 8.230 nan 0.000 0.454 328 S N 0.154 115.992 115.700 0.230 0.000 2.562 328 S HA -0.032 4.440 4.470 0.003 0.000 0.281 328 S C 1.249 175.981 174.600 0.221 0.000 1.333 328 S CA 0.055 58.372 58.200 0.195 0.000 1.052 328 S CB 1.128 64.425 63.200 0.162 0.000 0.884 328 S HN 0.692 nan 8.310 nan 0.000 0.506 329 S N 2.668 118.450 115.700 0.137 0.000 2.399 329 S HA -0.044 4.428 4.470 0.003 0.000 0.231 329 S C 0.493 175.179 174.600 0.144 0.000 1.022 329 S CA 0.820 59.091 58.200 0.119 0.000 0.983 329 S CB -0.480 62.765 63.200 0.075 0.000 0.803 329 S HN 0.813 nan 8.310 nan 0.000 0.480 330 E N 2.028 122.308 120.200 0.134 0.000 2.290 330 E HA 0.149 4.501 4.350 0.003 0.000 0.277 330 E C -0.070 176.605 176.600 0.125 0.000 1.035 330 E CA -0.304 56.175 56.400 0.131 0.000 0.873 330 E CB 0.486 30.245 29.700 0.098 0.000 1.029 330 E HN 0.336 nan 8.360 nan 0.000 0.419 331 I N 5.451 126.111 120.570 0.149 0.000 2.598 331 I HA 0.032 4.204 4.170 0.003 0.000 0.284 331 I C -1.858 174.303 176.117 0.074 0.000 1.140 331 I CA -1.665 59.676 61.300 0.069 0.000 1.420 331 I CB -0.343 37.682 38.000 0.043 0.000 1.387 331 I HN 0.104 nan 8.210 nan 0.000 0.553 332 P HA 0.100 nan 4.420 nan 0.000 0.274 332 P C -0.437 176.933 177.300 0.117 0.000 1.237 332 P CA -0.442 62.589 63.100 -0.115 0.000 0.793 332 P CB 0.550 32.053 31.700 -0.329 0.000 0.977 333 D N 1.220 121.570 120.400 -0.082 0.000 2.455 333 D HA 0.103 4.745 4.640 0.003 0.000 0.241 333 D C 0.038 176.387 176.300 0.083 0.000 1.138 333 D CA 1.001 54.886 54.000 -0.193 0.000 0.877 333 D CB 0.166 40.729 40.800 -0.394 0.000 1.187 333 D HN 0.521 nan 8.370 nan 0.000 0.451 334 H N 0.400 119.466 119.070 -0.007 0.000 2.876 334 H HA 0.133 4.691 4.556 0.003 0.000 0.284 334 H C 0.437 175.788 175.328 0.038 0.000 1.445 334 H CA -0.619 55.439 56.048 0.017 0.000 1.141 334 H CB 0.347 30.135 29.762 0.043 0.000 1.816 334 H HN 0.431 nan 8.280 nan 0.000 0.511 335 E N 0.093 120.263 120.200 -0.050 0.000 2.147 335 E HA -0.150 4.202 4.350 0.003 0.000 0.199 335 E C 0.067 176.342 176.600 -0.541 0.000 1.005 335 E CA 1.896 58.088 56.400 -0.346 0.000 0.810 335 E CB -0.046 29.352 29.700 -0.503 0.000 0.736 335 E HN 0.373 nan 8.360 nan 0.000 0.460 336 F N -0.904 118.938 119.950 -0.181 0.000 2.708 336 F HA 0.181 4.711 4.527 0.004 0.000 0.300 336 F C 0.933 176.706 175.800 -0.045 0.000 1.118 336 F CA -0.565 57.414 58.000 -0.036 0.000 1.307 336 F CB -0.075 39.066 39.000 0.235 0.000 0.986 336 F HN 0.003 nan 8.300 nan 0.000 0.522 337 F N 1.673 121.425 119.950 -0.330 0.000 2.154 337 F HA -0.298 4.231 4.527 0.004 0.000 0.301 337 F C 2.587 178.588 175.800 0.334 0.000 1.087 337 F CA 2.234 60.202 58.000 -0.053 0.000 1.274 337 F CB -0.299 38.614 39.000 -0.144 0.000 1.009 337 F HN 0.114 nan 8.300 nan 0.000 0.485 338 T N -1.663 113.051 114.554 0.267 0.000 2.915 338 T HA -0.057 4.295 4.350 0.003 0.000 0.269 338 T C 2.037 176.792 174.700 0.091 0.000 1.071 338 T CA 0.744 62.981 62.100 0.228 0.000 1.132 338 T CB -0.965 68.014 68.868 0.184 0.000 0.878 338 T HN 0.295 nan 8.240 nan 0.000 0.479 339 A N 0.219 123.074 122.820 0.058 0.000 2.178 339 A HA 0.086 4.408 4.320 0.003 0.000 0.218 339 A C 1.588 178.900 177.584 -0.452 0.000 1.157 339 A CA 0.632 52.562 52.037 -0.178 0.000 0.689 339 A CB -0.949 17.923 19.000 -0.212 0.000 0.787 339 A HN 0.680 nan 8.150 nan 0.000 0.465 340 Y N -0.284 119.893 120.300 -0.205 0.000 2.457 340 Y HA 0.296 4.849 4.550 0.004 0.000 0.263 340 Y C 1.757 177.213 175.900 -0.740 0.000 1.164 340 Y CA -0.408 57.498 58.100 -0.322 0.000 1.274 340 Y CB -0.151 38.200 38.460 -0.182 0.000 1.097 340 Y HN 0.284 nan 8.280 nan 0.000 0.523 341 G N 1.295 109.576 108.800 -0.865 0.000 2.606 341 G HA2 0.184 4.147 3.960 0.003 0.000 0.252 341 G HA3 0.184 4.147 3.960 0.003 0.000 0.252 341 G C -1.327 173.266 174.900 -0.511 0.000 1.206 341 G CA -0.833 43.612 45.100 -1.092 0.000 0.861 341 G HN 0.080 nan 8.290 nan 0.000 0.561 342 P HA 0.077 nan 4.420 nan 0.000 0.255 342 P C 0.440 177.527 177.300 -0.356 0.000 1.248 342 P CA 0.529 63.416 63.100 -0.356 0.000 0.807 342 P CB 0.475 32.099 31.700 -0.127 0.000 1.150 343 D N -1.273 118.893 120.400 -0.390 0.000 2.379 343 D HA -0.127 4.515 4.640 0.003 0.000 0.218 343 D C 0.143 176.447 176.300 0.005 0.000 1.006 343 D CA 0.015 53.943 54.000 -0.120 0.000 0.893 343 D CB -0.727 40.025 40.800 -0.081 0.000 1.019 343 D HN 0.035 nan 8.370 nan 0.000 0.503 344 Y N 0.092 120.377 120.300 -0.025 0.000 3.589 344 Y HA -0.191 4.362 4.550 0.004 0.000 0.218 344 Y C -0.269 175.648 175.900 0.028 0.000 1.234 344 Y CA -0.004 58.065 58.100 -0.051 0.000 1.576 344 Y CB -2.172 36.230 38.460 -0.097 0.000 1.487 344 Y HN -0.042 nan 8.280 nan 0.000 0.616 345 V N 0.134 120.117 119.914 0.116 0.000 2.960 345 V HA 0.346 4.468 4.120 0.003 0.000 0.315 345 V C 0.795 176.943 176.094 0.089 0.000 1.087 345 V CA -0.702 61.660 62.300 0.103 0.000 0.982 345 V CB 1.926 33.789 31.823 0.067 0.000 1.039 345 V HN 0.100 nan 8.190 nan 0.000 0.437 346 L N 1.745 123.020 121.223 0.087 0.000 2.209 346 L HA 0.251 4.593 4.340 0.003 0.000 0.207 346 L C 0.997 177.857 176.870 -0.017 0.000 1.094 346 L CA 1.410 56.288 54.840 0.063 0.000 0.790 346 L CB -0.185 41.919 42.059 0.075 0.000 0.932 346 L HN 0.734 nan 8.230 nan 0.000 0.447 347 E N 0.011 120.190 120.200 -0.036 0.000 2.390 347 E HA 0.359 4.711 4.350 0.003 0.000 0.261 347 E C -0.631 175.921 176.600 -0.080 0.000 1.076 347 E CA 0.343 56.688 56.400 -0.092 0.000 0.905 347 E CB 0.863 30.517 29.700 -0.077 0.000 0.984 347 E HN 0.183 nan 8.360 nan 0.000 0.427 348 I N 1.506 122.009 120.570 -0.111 0.000 2.465 348 I HA 0.228 4.400 4.170 0.003 0.000 0.291 348 I C -0.413 175.651 176.117 -0.088 0.000 1.014 348 I CA -0.735 60.508 61.300 -0.096 0.000 1.093 348 I CB 2.118 40.051 38.000 -0.112 0.000 1.267 348 I HN 0.327 nan 8.210 nan 0.000 0.431 349 T N 6.482 120.995 114.554 -0.068 0.000 2.806 349 T HA 0.341 4.693 4.350 0.003 0.000 0.290 349 T C -2.326 172.343 174.700 -0.051 0.000 0.966 349 T CA -1.092 60.974 62.100 -0.056 0.000 1.060 349 T CB 0.878 69.719 68.868 -0.044 0.000 0.927 349 T HN 0.284 nan 8.240 nan 0.000 0.485 350 P HA 0.232 nan 4.420 nan 0.000 0.269 350 P C -0.343 176.941 177.300 -0.026 0.000 1.209 350 P CA -0.346 62.732 63.100 -0.037 0.000 0.776 350 P CB 0.438 32.117 31.700 -0.035 0.000 0.876 351 S N 0.825 116.514 115.700 -0.018 0.000 2.576 351 S HA 0.088 4.561 4.470 0.003 0.000 0.276 351 S C 0.083 174.678 174.600 -0.009 0.000 1.339 351 S CA -0.356 57.837 58.200 -0.012 0.000 1.039 351 S CB -0.007 63.191 63.200 -0.003 0.000 0.902 351 S HN 0.435 nan 8.310 nan 0.000 0.516 352 C N 3.922 123.217 119.300 -0.008 0.000 2.262 352 C HA 0.510 4.972 4.460 0.003 0.000 0.413 352 C C 0.760 175.748 174.990 -0.003 0.000 1.019 352 C CA -0.398 58.615 59.018 -0.007 0.000 1.320 352 C CB -1.980 25.755 27.740 -0.008 0.000 1.657 352 C HN 0.748 nan 8.230 nan 0.000 0.510 353 R N 3.109 123.608 120.500 -0.002 0.000 2.584 353 R HA 0.490 4.832 4.340 0.003 0.000 0.276 353 R C -2.818 173.482 176.300 0.001 0.000 1.046 353 R CA -0.831 55.270 56.100 0.002 0.000 0.906 353 R CB 1.460 31.765 30.300 0.008 0.000 1.215 353 R HN 0.253 nan 8.270 nan 0.000 0.449 354 P HA 0.048 nan 4.420 nan 0.000 0.268 354 P C -1.097 176.201 177.300 -0.004 0.000 1.204 354 P CA -0.077 63.022 63.100 -0.002 0.000 0.768 354 P CB 0.725 32.425 31.700 -0.000 0.000 0.842 355 D N 2.722 123.115 120.400 -0.012 0.000 2.325 355 D HA 0.030 4.672 4.640 0.003 0.000 0.251 355 D C 0.809 177.098 176.300 -0.019 0.000 1.196 355 D CA -0.244 53.743 54.000 -0.022 0.000 0.866 355 D CB 0.556 41.337 40.800 -0.031 0.000 1.101 355 D HN 0.073 nan 8.370 nan 0.000 0.476 356 R N 3.064 123.554 120.500 -0.016 0.000 2.320 356 R HA 0.116 4.458 4.340 0.003 0.000 0.211 356 R C -0.200 176.090 176.300 -0.017 0.000 0.931 356 R CA -0.118 55.976 56.100 -0.010 0.000 1.071 356 R CB -0.335 29.965 30.300 -0.001 0.000 1.025 356 R HN 0.412 nan 8.270 nan 0.000 0.495 357 N N 2.424 121.103 118.700 -0.034 0.000 2.420 357 N HA 0.057 4.799 4.740 0.003 0.000 0.249 357 N C -0.301 175.190 175.510 -0.031 0.000 1.033 357 N CA 0.021 53.045 53.050 -0.043 0.000 0.944 357 N CB 1.437 39.877 38.487 -0.078 0.000 1.113 357 N HN -0.004 nan 8.380 nan 0.000 0.502 358 E N 2.499 122.689 120.200 -0.017 0.000 2.316 358 E HA 0.091 4.443 4.350 0.003 0.000 0.275 358 E C -1.386 175.215 176.600 0.001 0.000 1.029 358 E CA -1.501 54.901 56.400 0.003 0.000 0.871 358 E CB 1.264 30.980 29.700 0.027 0.000 1.022 358 E HN 0.294 nan 8.360 nan 0.000 0.418 359 P HA -0.221 nan 4.420 nan 0.000 0.216 359 P C 1.227 178.546 177.300 0.032 0.000 1.154 359 P CA 1.477 64.584 63.100 0.011 0.000 0.865 359 P CB 0.120 31.833 31.700 0.022 0.000 0.789 360 H N -0.526 118.528 119.070 -0.027 0.000 2.353 360 H HA -0.102 4.456 4.556 0.003 0.000 0.300 360 H C 2.166 177.477 175.328 -0.028 0.000 1.090 360 H CA 1.790 57.824 56.048 -0.024 0.000 1.327 360 H CB -0.343 29.409 29.762 -0.017 0.000 1.383 360 H HN -0.240 nan 8.280 nan 0.000 0.508 361 R N 0.456 120.874 120.500 -0.137 0.000 2.081 361 R HA -0.058 4.284 4.340 0.003 0.000 0.235 361 R C 2.111 178.303 176.300 -0.180 0.000 1.131 361 R CA 1.392 57.375 56.100 -0.194 0.000 0.960 361 R CB -0.803 29.447 30.300 -0.083 0.000 0.856 361 R HN 0.391 nan 8.270 nan 0.000 0.436 362 I N 0.824 121.317 120.570 -0.128 0.000 2.226 362 I HA -0.218 3.954 4.170 0.003 0.000 0.245 362 I C 2.123 178.164 176.117 -0.127 0.000 1.100 362 I CA 1.415 62.641 61.300 -0.124 0.000 1.374 362 I CB -1.149 36.789 38.000 -0.103 0.000 1.057 362 I HN 0.294 nan 8.210 nan 0.000 0.413 363 Q N 0.881 120.607 119.800 -0.123 0.000 2.119 363 Q HA -0.183 4.159 4.340 0.003 0.000 0.201 363 Q C 2.203 178.129 176.000 -0.123 0.000 0.972 363 Q CA 1.549 57.291 55.803 -0.101 0.000 0.847 363 Q CB -0.138 28.570 28.738 -0.051 0.000 0.903 363 Q HN 0.498 nan 8.270 nan 0.000 0.433 364 Q N -0.470 119.202 119.800 -0.215 0.000 2.084 364 Q HA -0.136 4.206 4.340 0.003 0.000 0.202 364 Q C 2.070 178.020 176.000 -0.083 0.000 0.978 364 Q CA 1.562 57.262 55.803 -0.172 0.000 0.844 364 Q CB -0.130 28.448 28.738 -0.267 0.000 0.898 364 Q HN 0.453 nan 8.270 nan 0.000 0.426 365 I N 0.438 120.933 120.570 -0.124 0.000 2.179 365 I HA -0.295 3.877 4.170 0.003 0.000 0.242 365 I C 2.142 178.234 176.117 -0.041 0.000 1.088 365 I CA 1.090 62.323 61.300 -0.111 0.000 1.357 365 I CB -0.212 37.694 38.000 -0.157 0.000 1.051 365 I HN 0.196 nan 8.210 nan 0.000 0.409 366 L N 0.461 121.644 121.223 -0.066 0.000 2.083 366 L HA -0.204 4.138 4.340 0.003 0.000 0.209 366 L C 2.246 179.099 176.870 -0.028 0.000 1.083 366 L CA 1.148 55.953 54.840 -0.058 0.000 0.752 366 L CB -0.666 41.344 42.059 -0.082 0.000 0.899 366 L HN 0.343 nan 8.230 nan 0.000 0.433 367 N N -0.772 117.920 118.700 -0.013 0.000 2.171 367 N HA -0.195 4.547 4.740 0.003 0.000 0.184 367 N C 1.734 177.254 175.510 0.016 0.000 1.021 367 N CA 1.019 54.063 53.050 -0.010 0.000 0.854 367 N CB -0.481 38.000 38.487 -0.010 0.000 0.994 367 N HN 0.255 nan 8.380 nan 0.000 0.426 368 Y N 1.717 121.971 120.300 -0.076 0.000 2.069 368 Y HA -0.188 4.365 4.550 0.005 0.000 0.278 368 Y C 2.242 178.104 175.900 -0.063 0.000 1.175 368 Y CA 1.592 59.655 58.100 -0.062 0.000 1.134 368 Y CB -0.307 38.115 38.460 -0.063 0.000 0.965 368 Y HN -0.017 nan 8.280 nan 0.000 0.498 369 I N -0.007 120.645 120.570 0.136 0.000 2.226 369 I HA -0.321 3.851 4.170 0.003 0.000 0.245 369 I C 2.521 178.606 176.117 -0.054 0.000 1.100 369 I CA 1.747 63.075 61.300 0.046 0.000 1.374 369 I CB -0.406 37.605 38.000 0.017 0.000 1.057 369 I HN 0.167 nan 8.210 nan 0.000 0.413 370 K N 1.143 121.502 120.400 -0.068 0.000 2.063 370 K HA -0.174 4.148 4.320 0.003 0.000 0.208 370 K C 2.122 178.613 176.600 -0.181 0.000 1.048 370 K CA 1.767 57.990 56.287 -0.106 0.000 0.928 370 K CB -0.486 31.963 32.500 -0.085 0.000 0.713 370 K HN 0.348 nan 8.250 nan 0.000 0.442 371 G N 0.596 109.274 108.800 -0.204 0.000 2.446 371 G HA2 -0.306 3.656 3.960 0.003 0.000 0.217 371 G HA3 -0.306 3.656 3.960 0.003 0.000 0.217 371 G C 1.085 175.719 174.900 -0.444 0.000 1.168 371 G CA 1.309 46.225 45.100 -0.307 0.000 0.771 371 G HN 0.484 nan 8.290 nan 0.000 0.551 372 N N 0.123 118.628 118.700 -0.325 0.000 2.104 372 N HA -0.034 4.708 4.740 0.003 0.000 0.190 372 N C 2.051 177.315 175.510 -0.411 0.000 1.024 372 N CA 0.716 53.581 53.050 -0.309 0.000 0.853 372 N CB -0.199 38.290 38.487 0.004 0.000 1.008 372 N HN 0.243 nan 8.380 nan 0.000 0.424 373 L N 0.720 121.769 121.223 -0.290 0.000 2.465 373 L HA -0.033 4.309 4.340 0.003 0.000 0.224 373 L C 1.806 178.500 176.870 -0.294 0.000 1.145 373 L CA 0.690 55.383 54.840 -0.245 0.000 0.834 373 L CB -0.110 41.859 42.059 -0.150 0.000 0.944 373 L HN 0.139 nan 8.230 nan 0.000 0.451 374 K N -0.644 119.492 120.400 -0.441 0.000 2.288 374 K HA -0.112 4.210 4.320 0.003 0.000 0.201 374 K C 1.693 178.048 176.600 -0.408 0.000 1.048 374 K CA 0.986 57.021 56.287 -0.420 0.000 0.956 374 K CB -0.063 32.145 32.500 -0.487 0.000 0.746 374 K HN 0.474 nan 8.250 nan 0.000 0.461 375 H N -0.644 118.231 119.070 -0.326 0.000 2.529 375 H HA 0.030 4.588 4.556 0.003 0.000 0.277 375 H C 0.777 176.034 175.328 -0.118 0.000 0.999 375 H CA -0.298 55.584 56.048 -0.277 0.000 1.256 375 H CB 0.309 29.695 29.762 -0.626 0.000 1.402 375 H HN -0.129 nan 8.280 nan 0.000 0.566 376 V N 0.000 119.857 119.914 -0.095 0.000 2.409 376 V HA 0.000 4.122 4.120 0.003 0.000 0.244 376 V CA 0.000 62.243 62.300 -0.095 0.000 1.235 376 V CB 0.000 31.657 31.823 -0.276 0.000 1.184 376 V HN 0.000 nan 8.190 nan 0.000 0.556