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 1dr1_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRSLNSIVAV CQNMGIGKDG NLPWPPLRNE YKYFQRMTST SHVEGKQNAV DATA SEQUENCE IMGKKTWFSI PEKNRPLKDR INIVLSRELK EAPKGAHYLS KSLDDALALL DATA SEQUENCE DSPELKSKVD MVWIVGGTAV YKAAMEKPIN HRLFVTRILH EFESDTFFPE DATA SEQUENCE IDYKDFKLLT EYPGVPADIQ EEDGIQYKFE VYQKSV 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.072 176.094 -0.036 0.000 1.182 1 V CA 0.000 62.276 62.300 -0.039 0.000 1.235 1 V CB 0.000 31.792 31.823 -0.052 0.000 1.184 2 R N 0.964 121.443 120.500 -0.034 0.000 2.073 2 R HA 0.615 4.748 4.340 -0.345 0.000 0.229 2 R C 1.161 177.441 176.300 -0.032 0.000 1.120 2 R CA 2.093 58.177 56.100 -0.027 0.000 0.967 2 R CB -0.948 29.341 30.300 -0.019 0.000 0.862 2 R HN 2.516 nan 8.270 nan 0.000 0.436 3 S N -2.151 113.517 115.700 -0.053 0.000 2.552 3 S HA 0.661 4.924 4.470 -0.345 0.000 0.272 3 S C -1.035 173.484 174.600 -0.135 0.000 1.150 3 S CA -0.891 57.269 58.200 -0.067 0.000 0.849 3 S CB 1.072 64.253 63.200 -0.032 0.000 1.113 3 S HN 0.266 nan 8.310 nan 0.000 0.458 4 L N 1.939 123.036 121.223 -0.210 0.000 2.322 4 L HA 0.678 4.811 4.340 -0.345 0.000 0.269 4 L C -0.300 176.397 176.870 -0.290 0.000 1.012 4 L CA -0.965 53.661 54.840 -0.357 0.000 0.815 4 L CB 1.586 43.256 42.059 -0.648 0.000 1.295 4 L HN 0.709 nan 8.230 nan 0.000 0.438 5 N N 0.295 118.805 118.700 -0.318 0.000 2.225 5 N HA 0.498 5.030 4.740 -0.345 0.000 0.298 5 N C -1.522 174.054 175.510 0.110 0.000 1.076 5 N CA -0.488 52.424 53.050 -0.230 0.000 0.792 5 N CB 2.438 40.181 38.487 -1.241 0.000 1.498 5 N HN 0.441 nan 8.380 nan 0.000 0.474 6 S N 0.887 116.886 115.700 0.498 0.000 2.548 6 S HA 0.639 4.901 4.470 -0.345 0.000 0.286 6 S C -0.763 174.290 174.600 0.755 0.000 1.098 6 S CA -0.603 58.002 58.200 0.675 0.000 0.930 6 S CB 1.895 65.527 63.200 0.720 0.000 1.070 6 S HN 0.531 nan 8.310 nan 0.000 0.480 7 I N 2.468 123.493 120.570 0.759 0.000 2.686 7 I HA 0.845 4.808 4.170 -0.345 0.000 0.295 7 I C -1.397 175.025 176.117 0.507 0.000 1.114 7 I CA -0.585 61.094 61.300 0.631 0.000 1.038 7 I CB 1.614 39.941 38.000 0.545 0.000 1.238 7 I HN 0.498 nan 8.210 nan 0.000 0.420 8 V N 6.080 126.172 119.914 0.296 0.000 3.204 8 V HA 0.882 4.795 4.120 -0.345 0.000 0.298 8 V C -1.499 174.659 176.094 0.107 0.000 1.328 8 V CA -0.130 62.265 62.300 0.159 0.000 1.035 8 V CB 2.206 33.866 31.823 -0.272 0.000 1.095 8 V HN 0.921 nan 8.190 nan 0.000 0.442 9 A N 3.760 126.667 122.820 0.144 0.000 2.342 9 A HA 0.937 5.050 4.320 -0.345 0.000 0.323 9 A C -0.746 176.943 177.584 0.175 0.000 1.125 9 A CA -0.029 52.079 52.037 0.118 0.000 0.785 9 A CB 1.581 20.717 19.000 0.227 0.000 1.221 9 A HN 2.023 nan 8.150 nan 0.000 0.463 10 V N -0.063 119.872 119.914 0.035 0.000 2.876 10 V HA 0.769 4.681 4.120 -0.345 0.000 0.312 10 V C 0.218 176.351 176.094 0.064 0.000 1.085 10 V CA -0.780 61.593 62.300 0.121 0.000 0.945 10 V CB 0.520 32.343 31.823 0.000 0.000 1.017 10 V HN 1.540 nan 8.190 nan 0.000 0.428 11 C N 2.298 121.734 119.300 0.226 0.000 2.464 11 C HA 0.525 4.778 4.460 -0.345 0.000 0.398 11 C C 1.597 176.701 174.990 0.189 0.000 1.451 11 C CA -0.311 58.841 59.018 0.223 0.000 1.986 11 C CB 0.894 28.921 27.740 0.478 0.000 2.004 11 C HN 1.017 nan 8.230 nan 0.000 0.530 12 Q N 0.685 120.584 119.800 0.164 0.000 2.226 12 Q HA -0.168 3.965 4.340 -0.345 0.000 0.204 12 Q C 1.720 177.802 176.000 0.138 0.000 0.975 12 Q CA 2.278 58.148 55.803 0.112 0.000 0.866 12 Q CB -0.352 28.418 28.738 0.054 0.000 0.915 12 Q HN 0.933 nan 8.270 nan 0.000 0.440 13 N N -1.140 117.678 118.700 0.197 0.000 2.336 13 N HA 0.048 4.580 4.740 -0.345 0.000 0.189 13 N C 0.116 175.822 175.510 0.326 0.000 1.113 13 N CA 0.063 53.251 53.050 0.230 0.000 0.858 13 N CB 0.493 39.143 38.487 0.271 0.000 0.970 13 N HN -0.021 nan 8.380 nan 0.000 0.471 14 M N -1.415 118.372 119.600 0.311 0.000 3.008 14 M HA -0.107 4.166 4.480 -0.345 0.000 0.213 14 M C 0.383 176.938 176.300 0.425 0.000 0.575 14 M CA 0.448 55.958 55.300 0.350 0.000 0.809 14 M CB -2.286 30.514 32.600 0.333 0.000 2.887 14 M HN 0.348 nan 8.290 nan 0.000 0.325 15 G N 1.299 110.294 108.800 0.325 0.000 2.442 15 G HA2 0.505 4.258 3.960 -0.345 0.000 0.249 15 G HA3 0.505 4.258 3.960 -0.345 0.000 0.249 15 G C 1.009 175.948 174.900 0.066 0.000 1.263 15 G CA 0.047 45.117 45.100 -0.050 0.000 0.846 15 G HN 0.739 nan 8.290 nan 0.000 0.555 16 I N -0.474 120.051 120.570 -0.075 0.000 4.403 16 I HA 0.551 4.513 4.170 -0.345 0.000 0.331 16 I C 0.658 176.647 176.117 -0.213 0.000 1.327 16 I CA -0.158 61.139 61.300 -0.005 0.000 1.175 16 I CB 0.885 38.977 38.000 0.153 0.000 1.165 16 I HN 0.588 nan 8.210 nan 0.000 0.413 17 G N 1.305 109.936 108.800 -0.282 0.000 2.677 17 G HA2 0.618 4.370 3.960 -0.345 0.000 0.291 17 G HA3 0.618 4.370 3.960 -0.345 0.000 0.291 17 G C -2.057 172.677 174.900 -0.276 0.000 1.435 17 G CA -0.699 44.223 45.100 -0.297 0.000 0.826 17 G HN 0.151 nan 8.290 nan 0.000 0.491 18 K N 0.574 120.831 120.400 -0.239 0.000 2.589 18 K HA 0.492 4.604 4.320 -0.345 0.000 0.253 18 K C -0.599 175.923 176.600 -0.131 0.000 0.974 18 K CA -0.289 55.898 56.287 -0.167 0.000 0.835 18 K CB 1.109 33.513 32.500 -0.161 0.000 1.272 18 K HN 0.409 nan 8.250 nan 0.000 0.444 19 D N 3.780 124.128 120.400 -0.087 0.000 2.837 19 D HA -0.192 4.241 4.640 -0.345 0.000 0.230 19 D C 0.679 176.933 176.300 -0.076 0.000 1.152 19 D CA 2.248 56.207 54.000 -0.069 0.000 0.736 19 D CB -1.175 39.587 40.800 -0.063 0.000 1.084 19 D HN 1.205 nan 8.370 nan 0.000 0.429 20 G N -0.923 107.829 108.800 -0.079 0.000 2.176 20 G HA2 -0.363 3.390 3.960 -0.345 0.000 0.253 20 G HA3 -0.363 3.390 3.960 -0.345 0.000 0.253 20 G C 0.306 175.143 174.900 -0.105 0.000 0.979 20 G CA 0.666 45.724 45.100 -0.069 0.000 0.641 20 G HN 0.683 nan 8.290 nan 0.000 0.530 21 N N -1.299 117.308 118.700 -0.155 0.000 3.379 21 N HA 0.737 5.270 4.740 -0.345 0.000 0.350 21 N C 0.070 175.386 175.510 -0.323 0.000 1.553 21 N CA -0.808 52.114 53.050 -0.214 0.000 0.712 21 N CB 0.588 38.955 38.487 -0.199 0.000 1.880 21 N HN 0.094 nan 8.380 nan 0.000 0.648 22 L N 1.182 122.129 121.223 -0.460 0.000 2.439 22 L HA 0.389 4.522 4.340 -0.345 0.000 0.261 22 L C -1.414 174.946 176.870 -0.851 0.000 1.153 22 L CA -1.434 52.910 54.840 -0.827 0.000 0.808 22 L CB 0.961 42.397 42.059 -1.038 0.000 1.126 22 L HN 0.583 nan 8.230 nan 0.000 0.460 23 P HA -0.017 nan 4.420 nan 0.000 0.231 23 P C -0.972 175.967 177.300 -0.602 0.000 1.168 23 P CA 0.538 63.283 63.100 -0.592 0.000 0.779 23 P CB 0.123 31.647 31.700 -0.294 0.000 0.844 24 W N -0.828 120.113 121.300 -0.598 0.000 2.719 24 W HA 0.703 5.156 4.660 -0.346 0.000 0.352 24 W C -2.725 173.568 176.519 -0.378 0.000 1.085 24 W CA -2.946 53.912 57.345 -0.812 0.000 1.187 24 W CB -1.153 27.628 29.460 -1.132 0.000 1.417 24 W HN -0.344 nan 8.180 nan 0.000 0.557 25 P HA 0.229 nan 4.420 nan 0.000 0.274 25 P C -2.329 175.006 177.300 0.058 0.000 1.260 25 P CA -1.032 62.059 63.100 -0.015 0.000 0.793 25 P CB -0.350 31.362 31.700 0.020 0.000 1.048 26 P HA 0.123 nan 4.420 nan 0.000 0.264 26 P C -0.810 176.530 177.300 0.066 0.000 1.193 26 P CA 0.658 63.770 63.100 0.020 0.000 0.763 26 P CB 0.166 31.844 31.700 -0.036 0.000 0.810 27 L N 3.853 125.132 121.223 0.092 0.000 2.324 27 L HA 0.384 4.517 4.340 -0.345 0.000 0.274 27 L C 1.822 178.766 176.870 0.123 0.000 1.012 27 L CA -0.556 54.331 54.840 0.077 0.000 0.859 27 L CB 1.299 43.339 42.059 -0.031 0.000 1.224 27 L HN 0.413 nan 8.230 nan 0.000 0.429 28 R N 2.096 122.669 120.500 0.122 0.000 2.080 28 R HA -0.161 3.972 4.340 -0.345 0.000 0.236 28 R C 1.438 177.863 176.300 0.209 0.000 1.137 28 R CA 1.834 58.022 56.100 0.147 0.000 0.943 28 R CB 0.191 30.555 30.300 0.106 0.000 0.846 28 R HN 0.630 nan 8.270 nan 0.000 0.431 29 N N 0.701 119.528 118.700 0.212 0.000 2.188 29 N HA -0.166 4.367 4.740 -0.345 0.000 0.184 29 N C 1.620 177.323 175.510 0.320 0.000 1.018 29 N CA 0.954 54.159 53.050 0.259 0.000 0.858 29 N CB -0.287 38.364 38.487 0.273 0.000 0.989 29 N HN 0.317 nan 8.380 nan 0.000 0.426 30 E N 0.210 120.563 120.200 0.256 0.000 2.072 30 E HA -0.159 3.983 4.350 -0.345 0.000 0.191 30 E C 1.714 178.503 176.600 0.315 0.000 0.985 30 E CA 0.721 57.228 56.400 0.178 0.000 0.801 30 E CB -0.208 29.329 29.700 -0.272 0.000 0.750 30 E HN 0.380 nan 8.360 nan 0.000 0.452 31 Y N 1.503 121.905 120.300 0.170 0.000 2.145 31 Y HA -0.144 4.203 4.550 -0.339 0.000 0.286 31 Y C 2.317 178.363 175.900 0.243 0.000 1.145 31 Y CA 1.824 60.047 58.100 0.205 0.000 1.148 31 Y CB 0.018 38.560 38.460 0.136 0.000 0.981 31 Y HN -0.068 nan 8.280 nan 0.000 0.507 32 K N -1.123 119.448 120.400 0.284 0.000 2.211 32 K HA -0.264 3.849 4.320 -0.345 0.000 0.204 32 K C 1.950 178.578 176.600 0.048 0.000 1.047 32 K CA 1.644 58.010 56.287 0.132 0.000 0.935 32 K CB -0.493 32.096 32.500 0.147 0.000 0.728 32 K HN 0.464 nan 8.250 nan 0.000 0.452 33 Y N 0.508 120.805 120.300 -0.006 0.000 2.163 33 Y HA -0.276 4.064 4.550 -0.351 0.000 0.288 33 Y C 2.016 177.784 175.900 -0.220 0.000 1.136 33 Y CA 1.534 59.568 58.100 -0.110 0.000 1.147 33 Y CB -0.413 37.997 38.460 -0.083 0.000 0.987 33 Y HN 0.065 nan 8.280 nan 0.000 0.509 34 F N 1.129 120.950 119.950 -0.215 0.000 2.095 34 F HA -0.256 4.067 4.527 -0.340 0.000 0.298 34 F C 2.225 177.684 175.800 -0.568 0.000 1.104 34 F CA 2.062 59.804 58.000 -0.430 0.000 1.232 34 F CB -0.619 38.149 39.000 -0.386 0.000 0.987 34 F HN 0.089 nan 8.300 nan 0.000 0.475 35 Q N 0.583 119.912 119.800 -0.785 0.000 2.050 35 Q HA -0.247 3.886 4.340 -0.345 0.000 0.202 35 Q C 2.477 178.110 176.000 -0.612 0.000 0.980 35 Q CA 2.015 57.399 55.803 -0.699 0.000 0.840 35 Q CB -0.672 27.886 28.738 -0.301 0.000 0.898 35 Q HN 0.541 nan 8.270 nan 0.000 0.424 36 R N -0.075 120.132 120.500 -0.488 0.000 2.066 36 R HA -0.101 4.032 4.340 -0.345 0.000 0.232 36 R C 2.258 178.219 176.300 -0.566 0.000 1.131 36 R CA 1.253 57.101 56.100 -0.419 0.000 0.955 36 R CB -0.002 30.122 30.300 -0.294 0.000 0.851 36 R HN 0.138 nan 8.270 nan 0.000 0.432 37 M N 0.688 119.804 119.600 -0.805 0.000 2.067 37 M HA -0.117 4.155 4.480 -0.345 0.000 0.260 37 M C 2.475 178.023 176.300 -1.254 0.000 1.069 37 M CA 2.402 57.112 55.300 -0.982 0.000 1.117 37 M CB -1.354 30.488 32.600 -1.263 0.000 1.334 37 M HN 0.348 nan 8.290 nan 0.000 0.407 38 T N -2.277 111.377 114.554 -1.500 0.000 2.904 38 T HA -0.009 4.134 4.350 -0.345 0.000 0.267 38 T C 1.964 176.192 174.700 -0.787 0.000 1.059 38 T CA 1.642 62.802 62.100 -1.567 0.000 1.137 38 T CB -0.420 67.619 68.868 -1.381 0.000 0.879 38 T HN 0.240 nan 8.240 nan 0.000 0.467 39 S N 1.132 116.473 115.700 -0.598 0.000 2.414 39 S HA 0.066 4.328 4.470 -0.345 0.000 0.227 39 S C 0.971 175.414 174.600 -0.263 0.000 1.022 39 S CA 0.413 58.405 58.200 -0.347 0.000 0.958 39 S CB -0.289 62.733 63.200 -0.296 0.000 0.797 39 S HN 0.613 nan 8.310 nan 0.000 0.493 40 T N 2.727 117.102 114.554 -0.298 0.000 2.738 40 T HA 0.288 4.431 4.350 -0.345 0.000 0.293 40 T C -0.057 174.442 174.700 -0.334 0.000 0.913 40 T CA -0.033 61.903 62.100 -0.273 0.000 1.103 40 T CB 0.865 69.580 68.868 -0.254 0.000 0.880 40 T HN 0.113 nan 8.240 nan 0.000 0.526 41 S N 1.909 117.420 115.700 -0.314 0.000 2.617 41 S HA 0.292 4.555 4.470 -0.345 0.000 0.283 41 S C 0.208 174.526 174.600 -0.470 0.000 1.189 41 S CA -0.749 57.263 58.200 -0.314 0.000 1.036 41 S CB 0.443 63.565 63.200 -0.131 0.000 1.014 41 S HN 0.801 nan 8.310 nan 0.000 0.522 42 H N 1.304 120.387 119.070 0.022 0.000 2.488 42 H HA 0.494 4.870 4.556 -0.300 0.000 0.294 42 H C -0.866 174.466 175.328 0.008 0.000 1.088 42 H CA -0.141 55.915 56.048 0.014 0.000 1.086 42 H CB 0.408 30.182 29.762 0.021 0.000 1.569 42 H HN 0.141 nan 8.280 nan 0.000 0.548 43 V N 1.613 121.553 119.914 0.043 0.000 2.655 43 V HA 0.047 3.960 4.120 -0.345 0.000 0.301 43 V C -0.253 175.845 176.094 0.006 0.000 1.082 43 V CA -1.256 61.064 62.300 0.034 0.000 0.899 43 V CB 2.201 34.048 31.823 0.040 0.000 1.014 43 V HN 0.478 nan 8.190 nan 0.000 0.429 44 E N 3.760 123.964 120.200 0.007 0.000 2.414 44 E HA 0.428 4.571 4.350 -0.345 0.000 0.263 44 E C 1.045 177.642 176.600 -0.005 0.000 1.000 44 E CA 0.632 57.031 56.400 -0.003 0.000 0.914 44 E CB 0.879 30.579 29.700 -0.001 0.000 0.948 44 E HN 1.274 nan 8.360 nan 0.000 0.444 45 G N 3.251 112.045 108.800 -0.010 0.000 2.217 45 G HA2 -0.278 3.474 3.960 -0.345 0.000 0.246 45 G HA3 -0.278 3.474 3.960 -0.345 0.000 0.246 45 G C -0.035 174.857 174.900 -0.012 0.000 0.990 45 G CA 0.460 45.554 45.100 -0.010 0.000 0.627 45 G HN 0.557 nan 8.290 nan 0.000 0.522 46 K N -0.091 120.301 120.400 -0.013 0.000 2.221 46 K HA 0.736 4.849 4.320 -0.345 0.000 0.243 46 K C -0.090 176.497 176.600 -0.022 0.000 0.968 46 K CA -0.671 55.608 56.287 -0.014 0.000 0.846 46 K CB 1.732 34.229 32.500 -0.005 0.000 1.141 46 K HN 0.237 nan 8.250 nan 0.000 0.434 47 Q N 0.530 120.319 119.800 -0.019 0.000 2.458 47 Q HA 0.341 4.474 4.340 -0.345 0.000 0.282 47 Q C -0.991 175.011 176.000 0.004 0.000 1.106 47 Q CA -1.079 54.710 55.803 -0.022 0.000 0.814 47 Q CB 1.915 30.637 28.738 -0.028 0.000 1.425 47 Q HN 0.419 nan 8.270 nan 0.000 0.437 48 N N -0.118 118.593 118.700 0.018 0.000 2.463 48 N HA 0.576 5.109 4.740 -0.345 0.000 0.270 48 N C -1.225 174.344 175.510 0.098 0.000 1.205 48 N CA -0.150 52.956 53.050 0.094 0.000 0.974 48 N CB 1.352 39.938 38.487 0.166 0.000 1.197 48 N HN 0.595 nan 8.380 nan 0.000 0.504 49 A N 0.065 122.966 122.820 0.134 0.000 2.337 49 A HA 0.624 4.736 4.320 -0.345 0.000 0.329 49 A C -0.455 177.246 177.584 0.195 0.000 1.146 49 A CA -0.699 51.415 52.037 0.129 0.000 0.800 49 A CB 0.713 19.763 19.000 0.082 0.000 1.220 49 A HN 0.447 nan 8.150 nan 0.000 0.472 50 V N 0.565 120.590 119.914 0.185 0.000 2.448 50 V HA 0.785 4.698 4.120 -0.345 0.000 0.295 50 V C -0.548 175.650 176.094 0.173 0.000 1.025 50 V CA -0.545 61.882 62.300 0.212 0.000 0.859 50 V CB 0.774 32.714 31.823 0.195 0.000 0.988 50 V HN 0.668 nan 8.190 nan 0.000 0.431 51 I N 6.673 127.339 120.570 0.160 0.000 2.493 51 I HA 0.732 4.695 4.170 -0.345 0.000 0.298 51 I C 0.040 176.208 176.117 0.086 0.000 0.998 51 I CA -0.618 60.742 61.300 0.099 0.000 1.137 51 I CB 1.987 40.028 38.000 0.068 0.000 1.310 51 I HN 0.920 nan 8.210 nan 0.000 0.445 52 M N 3.566 123.202 119.600 0.060 0.000 2.644 52 M HA 0.717 4.989 4.480 -0.345 0.000 0.273 52 M C -0.697 175.617 176.300 0.024 0.000 1.253 52 M CA -0.710 54.615 55.300 0.042 0.000 0.852 52 M CB 1.873 34.538 32.600 0.108 0.000 1.708 52 M HN 0.484 nan 8.290 nan 0.000 0.471 53 G N 0.711 109.520 108.800 0.015 0.000 2.562 53 G HA2 0.295 4.048 3.960 -0.345 0.000 0.275 53 G HA3 0.295 4.048 3.960 -0.345 0.000 0.275 53 G C 0.075 175.026 174.900 0.084 0.000 1.196 53 G CA -0.515 44.603 45.100 0.031 0.000 0.908 53 G HN 1.003 nan 8.290 nan 0.000 0.524 54 K N -0.217 120.248 120.400 0.108 0.000 2.026 54 K HA -0.093 4.020 4.320 -0.345 0.000 0.208 54 K C 2.345 179.148 176.600 0.338 0.000 1.048 54 K CA 1.377 57.792 56.287 0.214 0.000 0.929 54 K CB -0.140 32.493 32.500 0.220 0.000 0.713 54 K HN 0.445 nan 8.250 nan 0.000 0.439 55 K N -0.375 120.164 120.400 0.231 0.000 2.097 55 K HA -0.079 4.033 4.320 -0.345 0.000 0.205 55 K C 2.113 178.811 176.600 0.162 0.000 1.050 55 K CA 1.668 58.080 56.287 0.209 0.000 0.938 55 K CB -0.145 32.420 32.500 0.109 0.000 0.718 55 K HN 0.185 nan 8.250 nan 0.000 0.442 56 T N 1.147 115.770 114.554 0.115 0.000 2.746 56 T HA -0.193 3.950 4.350 -0.345 0.000 0.267 56 T C 1.258 176.008 174.700 0.084 0.000 1.039 56 T CA 1.057 63.200 62.100 0.072 0.000 1.142 56 T CB -0.300 68.598 68.868 0.049 0.000 0.866 56 T HN 0.461 nan 8.240 nan 0.000 0.444 57 W N 1.321 122.562 121.300 -0.098 0.000 2.315 57 W HA -0.217 4.234 4.660 -0.348 0.000 0.323 57 W C 1.426 177.774 176.519 -0.284 0.000 1.233 57 W CA 1.103 58.300 57.345 -0.248 0.000 1.267 57 W CB -0.608 28.589 29.460 -0.439 0.000 1.160 57 W HN 0.249 nan 8.180 nan 0.000 0.474 58 F N 1.778 121.759 119.950 0.051 0.000 2.546 58 F HA -0.162 4.159 4.527 -0.344 0.000 0.298 58 F C 2.826 178.548 175.800 -0.131 0.000 1.120 58 F CA 1.616 59.568 58.000 -0.080 0.000 1.456 58 F CB -0.960 38.067 39.000 0.045 0.000 1.088 58 F HN -0.107 nan 8.300 nan 0.000 0.572 59 S N -0.374 115.326 115.700 0.001 0.000 2.522 59 S HA 0.058 4.320 4.470 -0.345 0.000 0.227 59 S C 0.646 175.171 174.600 -0.126 0.000 0.986 59 S CA 0.032 58.202 58.200 -0.051 0.000 0.929 59 S CB -0.763 62.405 63.200 -0.054 0.000 0.769 59 S HN 0.212 nan 8.310 nan 0.000 0.529 60 I N 2.844 123.288 120.570 -0.210 0.000 2.342 60 I HA 0.355 4.318 4.170 -0.345 0.000 0.291 60 I C -2.495 173.471 176.117 -0.251 0.000 1.010 60 I CA -2.767 58.387 61.300 -0.243 0.000 1.308 60 I CB 0.981 38.790 38.000 -0.317 0.000 1.400 60 I HN -0.050 nan 8.210 nan 0.000 0.488 61 P HA -0.081 nan 4.420 nan 0.000 0.264 61 P C 0.701 177.897 177.300 -0.174 0.000 1.183 61 P CA 0.176 63.189 63.100 -0.145 0.000 0.763 61 P CB 0.574 32.202 31.700 -0.120 0.000 0.807 62 E N 3.102 123.218 120.200 -0.139 0.000 2.130 62 E HA -0.292 3.851 4.350 -0.345 0.000 0.196 62 E C 1.033 177.560 176.600 -0.122 0.000 0.998 62 E CA 1.362 57.679 56.400 -0.139 0.000 0.806 62 E CB 0.051 29.713 29.700 -0.062 0.000 0.738 62 E HN 0.209 nan 8.360 nan 0.000 0.459 63 K N 0.524 120.871 120.400 -0.088 0.000 2.288 63 K HA -0.041 4.071 4.320 -0.345 0.000 0.201 63 K C 1.154 177.711 176.600 -0.071 0.000 1.048 63 K CA 0.543 56.791 56.287 -0.064 0.000 0.956 63 K CB -0.179 32.294 32.500 -0.045 0.000 0.746 63 K HN 0.140 nan 8.250 nan 0.000 0.461 64 N N 0.820 119.461 118.700 -0.099 0.000 2.322 64 N HA 0.014 4.547 4.740 -0.345 0.000 0.194 64 N C -0.229 175.206 175.510 -0.126 0.000 1.126 64 N CA 0.169 53.167 53.050 -0.087 0.000 0.845 64 N CB 0.366 38.804 38.487 -0.081 0.000 0.976 64 N HN 0.087 nan 8.380 nan 0.000 0.475 65 R N 0.960 121.349 120.500 -0.185 0.000 2.532 65 R HA 0.413 4.546 4.340 -0.345 0.000 0.295 65 R C -2.181 174.074 176.300 -0.076 0.000 0.968 65 R CA -1.424 54.517 56.100 -0.266 0.000 0.916 65 R CB 1.267 31.218 30.300 -0.582 0.000 1.124 65 R HN 0.052 nan 8.270 nan 0.000 0.463 66 P HA 0.128 nan 4.420 nan 0.000 0.279 66 P C -0.483 176.855 177.300 0.063 0.000 1.252 66 P CA -0.528 62.628 63.100 0.093 0.000 0.811 66 P CB 0.847 32.607 31.700 0.101 0.000 1.035 67 L N 1.136 122.416 121.223 0.095 0.000 2.628 67 L HA 0.001 4.134 4.340 -0.345 0.000 0.274 67 L C 1.372 178.292 176.870 0.083 0.000 1.209 67 L CA 0.205 55.097 54.840 0.086 0.000 0.930 67 L CB -0.448 41.684 42.059 0.122 0.000 1.183 67 L HN 0.488 nan 8.230 nan 0.000 0.492 68 K N 4.032 124.462 120.400 0.050 0.000 2.485 68 K HA -0.075 4.038 4.320 -0.345 0.000 0.277 68 K C 0.347 176.957 176.600 0.016 0.000 0.990 68 K CA 0.127 56.438 56.287 0.039 0.000 0.994 68 K CB 0.330 32.841 32.500 0.017 0.000 0.906 68 K HN 0.658 nan 8.250 nan 0.000 0.488 69 D N 1.010 121.423 120.400 0.022 0.000 3.076 69 D HA -0.182 4.251 4.640 -0.345 0.000 0.218 69 D C -0.662 175.630 176.300 -0.013 0.000 1.156 69 D CA 1.137 55.131 54.000 -0.009 0.000 0.921 69 D CB -0.695 40.079 40.800 -0.044 0.000 1.113 69 D HN 0.589 nan 8.370 nan 0.000 0.418 70 R N -0.691 119.829 120.500 0.033 0.000 2.808 70 R HA 0.679 4.812 4.340 -0.345 0.000 0.272 70 R C -0.244 176.118 176.300 0.104 0.000 0.995 70 R CA -0.807 55.318 56.100 0.040 0.000 0.917 70 R CB 1.609 31.926 30.300 0.028 0.000 1.217 70 R HN -0.102 nan 8.270 nan 0.000 0.471 71 I N 1.858 122.477 120.570 0.083 0.000 2.352 71 I HA 0.135 4.097 4.170 -0.345 0.000 0.290 71 I C -0.148 176.167 176.117 0.330 0.000 1.036 71 I CA 0.034 61.405 61.300 0.118 0.000 1.336 71 I CB 0.716 38.756 38.000 0.067 0.000 1.407 71 I HN 0.323 nan 8.210 nan 0.000 0.497 72 N N 8.185 127.233 118.700 0.581 0.000 2.419 72 N HA 0.454 4.987 4.740 -0.345 0.000 0.264 72 N C -0.816 174.786 175.510 0.154 0.000 1.031 72 N CA -0.360 52.860 53.050 0.283 0.000 0.951 72 N CB 1.557 40.171 38.487 0.212 0.000 1.101 72 N HN 0.391 nan 8.380 nan 0.000 0.488 73 I N 2.354 122.990 120.570 0.110 0.000 2.406 73 I HA 0.309 4.272 4.170 -0.345 0.000 0.290 73 I C -0.141 175.947 176.117 -0.048 0.000 0.999 73 I CA -0.959 60.370 61.300 0.049 0.000 1.124 73 I CB 1.951 40.005 38.000 0.089 0.000 1.289 73 I HN 0.050 nan 8.210 nan 0.000 0.441 74 V N 6.854 126.668 119.914 -0.166 0.000 2.532 74 V HA 0.449 4.362 4.120 -0.345 0.000 0.295 74 V C 0.059 176.096 176.094 -0.096 0.000 1.041 74 V CA -0.648 61.539 62.300 -0.189 0.000 0.926 74 V CB 1.982 33.527 31.823 -0.464 0.000 0.992 74 V HN 0.461 nan 8.190 nan 0.000 0.457 75 L N 3.398 124.592 121.223 -0.049 0.000 2.307 75 L HA 0.762 4.895 4.340 -0.345 0.000 0.284 75 L C -0.050 176.814 176.870 -0.010 0.000 1.023 75 L CA 0.008 54.835 54.840 -0.022 0.000 0.810 75 L CB 1.714 43.769 42.059 -0.007 0.000 1.231 75 L HN 0.718 nan 8.230 nan 0.000 0.423 76 S N 1.514 117.211 115.700 -0.006 0.000 2.548 76 S HA 0.390 4.653 4.470 -0.345 0.000 0.278 76 S C 0.059 174.664 174.600 0.008 0.000 1.150 76 S CA -0.662 57.545 58.200 0.011 0.000 0.907 76 S CB 1.659 64.871 63.200 0.019 0.000 1.108 76 S HN 0.722 nan 8.310 nan 0.000 0.459 77 R N 1.776 122.284 120.500 0.014 0.000 2.223 77 R HA 0.209 4.341 4.340 -0.345 0.000 0.198 77 R C 1.233 177.540 176.300 0.011 0.000 0.984 77 R CA 0.732 56.838 56.100 0.011 0.000 1.018 77 R CB 0.176 30.483 30.300 0.011 0.000 0.945 77 R HN 0.657 nan 8.270 nan 0.000 0.479 78 E N 0.129 120.338 120.200 0.016 0.000 2.307 78 E HA 0.087 4.230 4.350 -0.345 0.000 0.195 78 E C 0.039 176.648 176.600 0.016 0.000 0.975 78 E CA 0.089 56.498 56.400 0.015 0.000 0.878 78 E CB 0.401 30.111 29.700 0.017 0.000 0.845 78 E HN 0.131 nan 8.360 nan 0.000 0.488 79 L N 1.155 122.391 121.223 0.021 0.000 2.418 79 L HA 0.155 4.288 4.340 -0.345 0.000 0.265 79 L C 1.111 177.985 176.870 0.007 0.000 1.143 79 L CA -0.354 54.498 54.840 0.020 0.000 0.809 79 L CB 0.686 42.762 42.059 0.030 0.000 1.124 79 L HN -0.169 nan 8.230 nan 0.000 0.456 80 K N 0.186 120.590 120.400 0.007 0.000 2.244 80 K HA 0.221 4.334 4.320 -0.345 0.000 0.200 80 K C 0.066 176.665 176.600 -0.003 0.000 1.052 80 K CA 0.814 57.103 56.287 0.003 0.000 0.980 80 K CB 0.444 32.947 32.500 0.005 0.000 0.838 80 K HN 0.480 nan 8.250 nan 0.000 0.481 81 E N -1.031 119.164 120.200 -0.008 0.000 2.393 81 E HA 0.549 4.691 4.350 -0.345 0.000 0.273 81 E C -1.468 175.103 176.600 -0.049 0.000 0.918 81 E CA -0.972 55.416 56.400 -0.021 0.000 0.773 81 E CB 2.124 31.817 29.700 -0.013 0.000 1.275 81 E HN 0.107 nan 8.360 nan 0.000 0.451 82 A N 2.883 125.652 122.820 -0.084 0.000 2.520 82 A HA 0.301 4.414 4.320 -0.345 0.000 0.245 82 A C -2.226 175.263 177.584 -0.158 0.000 1.072 82 A CA -0.795 51.140 52.037 -0.170 0.000 0.761 82 A CB -0.488 18.385 19.000 -0.211 0.000 1.004 82 A HN 0.220 nan 8.150 nan 0.000 0.499 83 P HA 0.124 nan 4.420 nan 0.000 0.268 83 P C -0.282 176.993 177.300 -0.041 0.000 1.208 83 P CA -0.271 62.786 63.100 -0.072 0.000 0.777 83 P CB 0.361 31.960 31.700 -0.167 0.000 0.875 84 K N 1.627 122.088 120.400 0.102 0.000 2.453 84 K HA 0.244 4.356 4.320 -0.345 0.000 0.280 84 K C 1.139 177.851 176.600 0.186 0.000 1.045 84 K CA 1.090 57.437 56.287 0.100 0.000 1.059 84 K CB -0.985 31.581 32.500 0.110 0.000 0.901 84 K HN 0.710 nan 8.250 nan 0.000 0.475 85 G N 2.021 110.872 108.800 0.085 0.000 2.258 85 G HA2 -0.259 3.494 3.960 -0.345 0.000 0.233 85 G HA3 -0.259 3.494 3.960 -0.345 0.000 0.233 85 G C 0.223 175.093 174.900 -0.049 0.000 1.006 85 G CA -0.067 45.094 45.100 0.102 0.000 0.620 85 G HN 1.004 nan 8.290 nan 0.000 0.511 86 A N -0.392 122.264 122.820 -0.274 0.000 2.322 86 A HA 0.719 4.832 4.320 -0.345 0.000 0.269 86 A C 0.795 178.040 177.584 -0.566 0.000 1.094 86 A CA 0.881 52.519 52.037 -0.664 0.000 0.807 86 A CB 0.314 18.662 19.000 -1.088 0.000 1.047 86 A HN 0.546 nan 8.150 nan 0.000 0.487 87 H N -0.540 118.370 119.070 -0.267 0.000 2.384 87 H HA 0.180 4.529 4.556 -0.346 0.000 0.300 87 H C -0.745 174.122 175.328 -0.769 0.000 1.057 87 H CA 1.666 57.431 56.048 -0.471 0.000 1.370 87 H CB 0.106 29.672 29.762 -0.327 0.000 1.417 87 H HN 0.651 nan 8.280 nan 0.000 0.527 88 Y N -0.569 119.706 120.300 -0.041 0.000 2.571 88 Y HA 0.348 4.690 4.550 -0.346 0.000 0.341 88 Y C -1.223 174.600 175.900 -0.128 0.000 1.076 88 Y CA -1.311 56.752 58.100 -0.061 0.000 1.029 88 Y CB 1.881 40.331 38.460 -0.018 0.000 1.308 88 Y HN -0.117 nan 8.280 nan 0.000 0.461 89 L N 1.694 122.952 121.223 0.057 0.000 2.341 89 L HA 0.889 5.021 4.340 -0.345 0.000 0.278 89 L C -0.899 175.980 176.870 0.015 0.000 1.005 89 L CA -0.033 54.792 54.840 -0.025 0.000 0.818 89 L CB 1.682 43.710 42.059 -0.053 0.000 1.259 89 L HN 0.610 nan 8.230 nan 0.000 0.418 90 S N 3.130 118.826 115.700 -0.006 0.000 2.570 90 S HA 0.486 4.748 4.470 -0.345 0.000 0.286 90 S C 0.226 174.821 174.600 -0.008 0.000 1.099 90 S CA -0.793 57.404 58.200 -0.004 0.000 0.913 90 S CB 2.031 65.226 63.200 -0.009 0.000 1.085 90 S HN 0.623 nan 8.310 nan 0.000 0.480 91 K N 0.889 121.286 120.400 -0.005 0.000 2.379 91 K HA 0.243 4.356 4.320 -0.345 0.000 0.194 91 K C 0.301 176.901 176.600 -0.000 0.000 1.031 91 K CA 0.233 56.519 56.287 -0.002 0.000 1.037 91 K CB 0.349 32.849 32.500 -0.000 0.000 0.824 91 K HN 0.694 nan 8.250 nan 0.000 0.516 92 S N -1.615 114.084 115.700 -0.002 0.000 2.611 92 S HA 0.178 4.441 4.470 -0.345 0.000 0.268 92 S C 0.183 174.782 174.600 -0.001 0.000 1.156 92 S CA -0.945 57.255 58.200 0.001 0.000 0.817 92 S CB 0.673 63.875 63.200 0.002 0.000 1.122 92 S HN -0.049 nan 8.310 nan 0.000 0.466 93 L N 1.353 122.578 121.223 0.004 0.000 2.046 93 L HA -0.000 4.132 4.340 -0.345 0.000 0.208 93 L C 1.902 178.770 176.870 -0.003 0.000 1.077 93 L CA 2.220 57.062 54.840 0.004 0.000 0.747 93 L CB -1.026 41.042 42.059 0.016 0.000 0.896 93 L HN 0.820 nan 8.230 nan 0.000 0.432 94 D N -0.149 120.251 120.400 -0.001 0.000 2.133 94 D HA -0.240 4.193 4.640 -0.345 0.000 0.192 94 D C 1.630 177.921 176.300 -0.015 0.000 1.001 94 D CA 1.842 55.838 54.000 -0.006 0.000 0.844 94 D CB -0.230 40.569 40.800 -0.002 0.000 0.944 94 D HN 0.477 nan 8.370 nan 0.000 0.447 95 D N 0.447 120.838 120.400 -0.015 0.000 2.144 95 D HA -0.048 4.385 4.640 -0.345 0.000 0.200 95 D C 2.093 178.372 176.300 -0.036 0.000 0.978 95 D CA 0.933 54.919 54.000 -0.023 0.000 0.833 95 D CB -0.205 40.585 40.800 -0.017 0.000 0.961 95 D HN 0.140 nan 8.370 nan 0.000 0.470 96 A N 0.692 123.494 122.820 -0.030 0.000 1.930 96 A HA -0.092 4.021 4.320 -0.345 0.000 0.217 96 A C 2.378 179.930 177.584 -0.053 0.000 1.175 96 A CA 0.786 52.798 52.037 -0.041 0.000 0.627 96 A CB -0.666 18.322 19.000 -0.021 0.000 0.815 96 A HN 0.188 nan 8.150 nan 0.000 0.443 97 L N -0.661 120.538 121.223 -0.039 0.000 2.017 97 L HA -0.175 3.957 4.340 -0.345 0.000 0.208 97 L C 3.083 179.923 176.870 -0.050 0.000 1.073 97 L CA 1.184 55.999 54.840 -0.042 0.000 0.745 97 L CB -0.767 41.273 42.059 -0.032 0.000 0.894 97 L HN 0.387 nan 8.230 nan 0.000 0.432 98 A N 0.344 123.136 122.820 -0.046 0.000 1.908 98 A HA -0.241 3.872 4.320 -0.345 0.000 0.218 98 A C 2.264 179.806 177.584 -0.070 0.000 1.181 98 A CA 1.955 53.963 52.037 -0.048 0.000 0.627 98 A CB -0.796 18.182 19.000 -0.037 0.000 0.818 98 A HN 0.357 nan 8.150 nan 0.000 0.445 99 L N -0.147 121.021 121.223 -0.093 0.000 2.012 99 L HA -0.164 3.969 4.340 -0.345 0.000 0.210 99 L C 2.265 179.035 176.870 -0.167 0.000 1.073 99 L CA 1.836 56.585 54.840 -0.151 0.000 0.748 99 L CB -0.569 41.369 42.059 -0.202 0.000 0.891 99 L HN 0.414 nan 8.230 nan 0.000 0.431 100 L N -0.497 120.644 121.223 -0.137 0.000 2.042 100 L HA -0.236 3.897 4.340 -0.345 0.000 0.210 100 L C 2.064 178.882 176.870 -0.087 0.000 1.076 100 L CA 1.625 56.395 54.840 -0.115 0.000 0.749 100 L CB -0.820 41.191 42.059 -0.081 0.000 0.893 100 L HN 0.370 nan 8.230 nan 0.000 0.432 101 D N -0.279 120.078 120.400 -0.071 0.000 2.348 101 D HA -0.042 4.391 4.640 -0.345 0.000 0.216 101 D C 1.326 177.594 176.300 -0.053 0.000 0.970 101 D CA 0.467 54.436 54.000 -0.053 0.000 0.889 101 D CB -0.029 40.746 40.800 -0.042 0.000 0.912 101 D HN 0.318 nan 8.370 nan 0.000 0.524 102 S N 1.485 117.144 115.700 -0.069 0.000 2.580 102 S HA 0.036 4.298 4.470 -0.345 0.000 0.266 102 S C -1.200 173.370 174.600 -0.049 0.000 1.354 102 S CA -0.920 57.243 58.200 -0.060 0.000 1.008 102 S CB 1.754 64.910 63.200 -0.074 0.000 0.898 102 S HN -0.126 nan 8.310 nan 0.000 0.555 103 P HA -0.054 nan 4.420 nan 0.000 0.214 103 P C 1.627 178.913 177.300 -0.023 0.000 1.163 103 P CA 2.252 65.338 63.100 -0.024 0.000 0.883 103 P CB -0.664 31.026 31.700 -0.017 0.000 0.788 104 E N 0.429 120.616 120.200 -0.021 0.000 2.209 104 E HA -0.131 4.011 4.350 -0.345 0.000 0.196 104 E C 2.230 178.819 176.600 -0.017 0.000 0.993 104 E CA 1.196 57.589 56.400 -0.010 0.000 0.819 104 E CB -1.152 nan 29.700 nan 0.000 0.745 104 E HN 0.235 nan 8.360 nan 0.000 0.477 105 L N -1.610 119.585 121.223 -0.047 0.000 2.262 105 L HA 0.070 4.203 4.340 -0.345 0.000 0.197 105 L C 2.713 179.556 176.870 -0.045 0.000 1.073 105 L CA 1.044 55.847 54.840 -0.062 0.000 0.800 105 L CB -0.056 41.919 42.059 -0.139 0.000 0.987 105 L HN 0.226 nan 8.230 nan 0.000 0.470 106 K N 0.973 121.346 120.400 -0.046 0.000 2.071 106 K HA -0.283 3.830 4.320 -0.345 0.000 0.217 106 K C 2.109 178.695 176.600 -0.022 0.000 1.054 106 K CA 2.374 58.641 56.287 -0.034 0.000 0.937 106 K CB -0.440 32.041 32.500 -0.031 0.000 0.719 106 K HN 0.321 nan 8.250 nan 0.000 0.454 107 S N -0.971 114.718 115.700 -0.018 0.000 2.515 107 S HA -0.044 4.219 4.470 -0.345 0.000 0.231 107 S C 1.823 176.417 174.600 -0.010 0.000 0.987 107 S CA 1.063 59.256 58.200 -0.011 0.000 0.936 107 S CB -0.048 63.147 63.200 -0.009 0.000 0.766 107 S HN 0.395 nan 8.310 nan 0.000 0.528 108 K N 0.076 120.468 120.400 -0.012 0.000 2.354 108 K HA 0.326 4.439 4.320 -0.345 0.000 0.194 108 K C -0.535 176.058 176.600 -0.011 0.000 1.045 108 K CA 0.099 56.379 56.287 -0.011 0.000 1.026 108 K CB 0.706 33.201 32.500 -0.009 0.000 0.866 108 K HN 0.248 nan 8.250 nan 0.000 0.530 109 V N 1.606 121.514 119.914 -0.011 0.000 2.459 109 V HA 0.091 4.003 4.120 -0.345 0.000 0.295 109 V C 0.152 176.247 176.094 0.001 0.000 1.029 109 V CA -0.551 61.746 62.300 -0.005 0.000 0.874 109 V CB 1.579 33.395 31.823 -0.011 0.000 0.985 109 V HN 0.146 nan 8.190 nan 0.000 0.438 110 D N 3.484 123.891 120.400 0.012 0.000 2.589 110 D HA 0.222 4.655 4.640 -0.345 0.000 0.262 110 D C 0.585 176.899 176.300 0.024 0.000 1.410 110 D CA 0.797 54.811 54.000 0.022 0.000 1.044 110 D CB 0.264 41.077 40.800 0.023 0.000 1.016 110 D HN 0.462 nan 8.370 nan 0.000 0.349 111 M N 0.551 120.179 119.600 0.047 0.000 2.409 111 M HA 0.418 4.691 4.480 -0.345 0.000 0.329 111 M C -0.677 175.622 176.300 -0.002 0.000 1.180 111 M CA -0.972 54.325 55.300 -0.006 0.000 1.053 111 M CB 2.732 35.339 32.600 0.012 0.000 1.586 111 M HN -0.222 nan 8.290 nan 0.000 0.461 112 V N 1.466 121.297 119.914 -0.138 0.000 2.370 112 V HA 0.343 4.256 4.120 -0.345 0.000 0.283 112 V C -1.364 174.594 176.094 -0.228 0.000 1.023 112 V CA -0.388 61.859 62.300 -0.087 0.000 0.857 112 V CB 0.777 32.550 31.823 -0.083 0.000 0.985 112 V HN 0.753 nan 8.190 nan 0.000 0.443 113 W N 4.893 126.207 121.300 0.023 0.000 2.632 113 W HA 0.657 5.089 4.660 -0.379 0.000 0.328 113 W C -0.511 176.069 176.519 0.101 0.000 1.044 113 W CA -0.710 56.671 57.345 0.060 0.000 1.225 113 W CB 1.640 31.106 29.460 0.011 0.000 1.396 113 W HN 0.265 nan 8.180 nan 0.000 0.499 114 I N 4.865 125.654 120.570 0.365 0.000 2.304 114 I HA 0.093 4.055 4.170 -0.345 0.000 0.291 114 I C 0.743 177.088 176.117 0.380 0.000 1.018 114 I CA -0.631 60.846 61.300 0.296 0.000 1.260 114 I CB 0.747 38.922 38.000 0.293 0.000 1.390 114 I HN 0.470 nan 8.210 nan 0.000 0.475 115 V N 3.587 123.636 119.914 0.224 0.000 3.319 115 V HA 0.712 4.625 4.120 -0.345 0.000 0.317 115 V C 0.605 176.675 176.094 -0.040 0.000 1.411 115 V CA 0.368 62.815 62.300 0.245 0.000 1.112 115 V CB -0.274 31.760 31.823 0.351 0.000 1.031 115 V HN 1.054 nan 8.190 nan 0.000 0.448 116 G N -0.392 108.091 108.800 -0.528 0.000 2.685 116 G HA2 0.267 4.019 3.960 -0.345 0.000 0.387 116 G HA3 0.267 4.019 3.960 -0.345 0.000 0.387 116 G C 0.185 174.903 174.900 -0.304 0.000 1.324 116 G CA -0.182 44.393 45.100 -0.874 0.000 0.878 116 G HN 1.336 nan 8.290 nan 0.000 0.527 117 G N -1.884 106.805 108.800 -0.183 0.000 2.582 117 G HA2 0.566 4.319 3.960 -0.345 0.000 0.232 117 G HA3 0.566 4.319 3.960 -0.345 0.000 0.232 117 G C 1.516 176.384 174.900 -0.052 0.000 1.458 117 G CA 1.368 46.413 45.100 -0.091 0.000 1.062 117 G HN 1.424 nan 8.290 nan 0.000 0.566 118 T N 1.191 115.824 114.554 0.131 0.000 2.565 118 T HA -0.253 3.890 4.350 -0.345 0.000 0.265 118 T C 2.721 177.467 174.700 0.076 0.000 1.082 118 T CA 2.662 64.858 62.100 0.161 0.000 1.173 118 T CB -0.738 68.198 68.868 0.114 0.000 0.864 118 T HN 0.624 nan 8.240 nan 0.000 0.425 119 A N 0.707 123.548 122.820 0.035 0.000 1.933 119 A HA -0.048 4.065 4.320 -0.345 0.000 0.218 119 A C 2.621 180.212 177.584 0.011 0.000 1.175 119 A CA 1.566 53.615 52.037 0.019 0.000 0.628 119 A CB -0.963 18.047 19.000 0.017 0.000 0.814 119 A HN 0.390 nan 8.150 nan 0.000 0.444 120 V N -1.460 118.437 119.914 -0.027 0.000 2.295 120 V HA -0.275 3.638 4.120 -0.345 0.000 0.246 120 V C 2.360 178.464 176.094 0.017 0.000 1.049 120 V CA 1.919 64.190 62.300 -0.047 0.000 1.024 120 V CB -1.205 30.538 31.823 -0.133 0.000 0.648 120 V HN 0.608 nan 8.190 nan 0.000 0.447 121 Y N 0.839 121.170 120.300 0.053 0.000 2.128 121 Y HA -0.243 4.099 4.550 -0.348 0.000 0.284 121 Y C 2.557 178.434 175.900 -0.038 0.000 1.154 121 Y CA 1.873 59.993 58.100 0.034 0.000 1.149 121 Y CB -0.676 37.733 38.460 -0.085 0.000 0.976 121 Y HN 0.207 nan 8.280 nan 0.000 0.505 122 K N 0.048 120.494 120.400 0.078 0.000 2.002 122 K HA -0.175 3.938 4.320 -0.345 0.000 0.209 122 K C 2.346 178.977 176.600 0.051 0.000 1.048 122 K CA 1.371 57.656 56.287 -0.003 0.000 0.930 122 K CB -0.397 32.089 32.500 -0.023 0.000 0.714 122 K HN 0.195 nan 8.250 nan 0.000 0.438 123 A N 0.940 123.797 122.820 0.061 0.000 1.892 123 A HA -0.181 3.932 4.320 -0.345 0.000 0.218 123 A C 2.368 180.019 177.584 0.111 0.000 1.188 123 A CA 2.237 54.315 52.037 0.068 0.000 0.631 123 A CB -1.086 17.943 19.000 0.048 0.000 0.822 123 A HN 0.526 nan 8.150 nan 0.000 0.447 124 A N -0.911 122.006 122.820 0.161 0.000 1.930 124 A HA -0.060 4.053 4.320 -0.345 0.000 0.217 124 A C 2.248 180.064 177.584 0.388 0.000 1.175 124 A CA 1.684 53.867 52.037 0.242 0.000 0.627 124 A CB -0.514 18.656 19.000 0.283 0.000 0.815 124 A HN 0.534 nan 8.150 nan 0.000 0.443 125 M N -0.752 119.046 119.600 0.329 0.000 2.213 125 M HA -0.162 4.111 4.480 -0.345 0.000 0.263 125 M C 1.789 178.256 176.300 0.278 0.000 1.062 125 M CA 1.498 56.975 55.300 0.295 0.000 1.105 125 M CB -0.392 32.232 32.600 0.040 0.000 1.385 125 M HN 0.479 nan 8.290 nan 0.000 0.417 126 E N -0.107 120.199 120.200 0.177 0.000 2.358 126 E HA -0.025 4.117 4.350 -0.345 0.000 0.195 126 E C 0.196 176.866 176.600 0.118 0.000 1.010 126 E CA 0.314 56.790 56.400 0.126 0.000 0.856 126 E CB 0.231 29.977 29.700 0.077 0.000 0.795 126 E HN 0.235 nan 8.360 nan 0.000 0.504 127 K N 2.079 122.560 120.400 0.135 0.000 2.401 127 K HA 0.056 4.168 4.320 -0.345 0.000 0.278 127 K C -2.187 174.468 176.600 0.092 0.000 1.018 127 K CA -1.551 54.792 56.287 0.094 0.000 0.981 127 K CB 0.295 32.844 32.500 0.081 0.000 0.933 127 K HN -0.035 nan 8.250 nan 0.000 0.477 128 P HA 0.193 nan 4.420 nan 0.000 0.231 128 P C -0.464 176.851 177.300 0.026 0.000 1.811 128 P CA -0.076 63.044 63.100 0.035 0.000 1.051 128 P CB -0.348 31.365 31.700 0.021 0.000 1.951 129 I N -0.571 120.022 120.570 0.039 0.000 2.894 129 I HA 0.493 4.456 4.170 -0.345 0.000 0.302 129 I C -1.005 175.133 176.117 0.036 0.000 1.188 129 I CA -1.290 60.022 61.300 0.021 0.000 1.014 129 I CB 2.204 40.206 38.000 0.002 0.000 1.242 129 I HN -0.274 nan 8.210 nan 0.000 0.430 130 N N 3.810 122.520 118.700 0.017 0.000 2.412 130 N HA 0.218 4.751 4.740 -0.345 0.000 0.254 130 N C -1.271 174.296 175.510 0.094 0.000 1.232 130 N CA 0.631 53.698 53.050 0.028 0.000 0.880 130 N CB -0.038 38.456 38.487 0.011 0.000 1.076 130 N HN 0.689 nan 8.380 nan 0.000 0.458 131 H N 0.418 119.484 119.070 -0.007 0.000 3.085 131 H HA 0.375 4.721 4.556 -0.350 0.000 0.356 131 H C -1.027 174.381 175.328 0.134 0.000 1.178 131 H CA -0.843 55.258 56.048 0.089 0.000 1.214 131 H CB 1.177 31.045 29.762 0.177 0.000 1.881 131 H HN 0.375 nan 8.280 nan 0.000 0.538 132 R N 3.286 124.052 120.500 0.445 0.000 2.494 132 R HA 0.315 4.448 4.340 -0.345 0.000 0.305 132 R C -1.529 174.987 176.300 0.360 0.000 0.959 132 R CA -1.174 55.074 56.100 0.246 0.000 0.864 132 R CB 2.038 32.393 30.300 0.093 0.000 1.159 132 R HN 0.298 nan 8.270 nan 0.000 0.446 133 L N 3.855 125.196 121.223 0.198 0.000 2.325 133 L HA 0.488 4.621 4.340 -0.345 0.000 0.281 133 L C -1.505 175.428 176.870 0.106 0.000 1.004 133 L CA -0.341 54.641 54.840 0.237 0.000 0.823 133 L CB 0.998 43.087 42.059 0.050 0.000 1.236 133 L HN 0.421 nan 8.230 nan 0.000 0.415 134 F N 5.319 125.426 119.950 0.262 0.000 2.334 134 F HA 0.511 4.797 4.527 -0.401 0.000 0.367 134 F C 0.021 175.966 175.800 0.242 0.000 1.115 134 F CA -0.474 57.695 58.000 0.281 0.000 1.116 134 F CB 1.447 40.678 39.000 0.385 0.000 1.230 134 F HN 0.144 nan 8.300 nan 0.000 0.484 135 V N 2.915 123.013 119.914 0.308 0.000 2.417 135 V HA 0.346 4.259 4.120 -0.345 0.000 0.291 135 V C -0.015 176.202 176.094 0.204 0.000 1.024 135 V CA -0.727 61.667 62.300 0.158 0.000 0.861 135 V CB 1.759 33.623 31.823 0.068 0.000 0.985 135 V HN 0.661 nan 8.190 nan 0.000 0.436 136 T N 5.975 120.620 114.554 0.151 0.000 2.728 136 T HA 0.354 4.496 4.350 -0.345 0.000 0.296 136 T C 0.160 174.823 174.700 -0.061 0.000 0.940 136 T CA -0.530 61.604 62.100 0.056 0.000 1.013 136 T CB 0.200 69.054 68.868 -0.022 0.000 0.912 136 T HN 0.409 nan 8.240 nan 0.000 0.484 137 R N 3.719 124.186 120.500 -0.054 0.000 2.196 137 R HA 0.351 4.483 4.340 -0.345 0.000 0.340 137 R C -0.209 176.056 176.300 -0.058 0.000 1.043 137 R CA -0.319 55.753 56.100 -0.047 0.000 0.883 137 R CB 0.670 30.968 30.300 -0.003 0.000 1.078 137 R HN 0.633 nan 8.270 nan 0.000 0.462 138 I N 4.960 125.470 120.570 -0.100 0.000 2.312 138 I HA 0.087 4.050 4.170 -0.345 0.000 0.291 138 I C 1.037 177.216 176.117 0.102 0.000 1.031 138 I CA -0.358 60.907 61.300 -0.059 0.000 1.293 138 I CB 0.907 38.682 38.000 -0.374 0.000 1.403 138 I HN 0.375 nan 8.210 nan 0.000 0.484 139 L N 7.675 129.012 121.223 0.191 0.000 2.821 139 L HA 0.221 4.354 4.340 -0.345 0.000 0.239 139 L C 0.061 176.798 176.870 -0.222 0.000 1.391 139 L CA 0.214 55.061 54.840 0.011 0.000 1.231 139 L CB -1.376 40.644 42.059 -0.065 0.000 1.598 139 L HN 0.633 nan 8.230 nan 0.000 0.428 140 H N -1.116 117.949 119.070 -0.008 0.000 3.014 140 H HA 0.333 4.681 4.556 -0.347 0.000 0.337 140 H C -1.085 174.190 175.328 -0.089 0.000 1.320 140 H CA -0.848 55.139 56.048 -0.102 0.000 1.128 140 H CB 1.883 31.520 29.762 -0.209 0.000 1.862 140 H HN 0.089 nan 8.280 nan 0.000 0.536 141 E N 1.102 121.244 120.200 -0.096 0.000 2.175 141 E HA 0.411 4.554 4.350 -0.345 0.000 0.278 141 E C -1.300 175.172 176.600 -0.213 0.000 0.969 141 E CA -0.426 55.954 56.400 -0.032 0.000 0.796 141 E CB 1.354 31.047 29.700 -0.013 0.000 1.104 141 E HN 0.174 nan 8.360 nan 0.000 0.395 142 F N 1.292 121.353 119.950 0.185 0.000 2.576 142 F HA 0.185 4.504 4.527 -0.346 0.000 0.313 142 F C 0.159 176.033 175.800 0.124 0.000 1.078 142 F CA -1.171 56.928 58.000 0.166 0.000 0.921 142 F CB 1.449 40.589 39.000 0.234 0.000 1.232 142 F HN 0.349 nan 8.300 nan 0.000 0.459 143 E N 1.101 121.459 120.200 0.263 0.000 2.384 143 E HA 0.474 4.617 4.350 -0.345 0.000 0.266 143 E C -1.029 175.636 176.600 0.108 0.000 1.012 143 E CA -0.118 56.381 56.400 0.165 0.000 0.901 143 E CB 0.887 30.657 29.700 0.116 0.000 0.967 143 E HN 0.469 nan 8.360 nan 0.000 0.435 144 S N 1.815 117.552 115.700 0.062 0.000 2.595 144 S HA 0.219 4.481 4.470 -0.345 0.000 0.281 144 S C -0.695 173.826 174.600 -0.132 0.000 1.117 144 S CA -0.580 57.542 58.200 -0.130 0.000 0.873 144 S CB 1.550 64.557 63.200 -0.321 0.000 1.108 144 S HN 0.800 nan 8.310 nan 0.000 0.477 145 D N -0.750 119.504 120.400 -0.242 0.000 2.514 145 D HA 0.152 4.584 4.640 -0.345 0.000 0.225 145 D C -0.164 176.034 176.300 -0.169 0.000 1.159 145 D CA 0.145 54.095 54.000 -0.084 0.000 0.823 145 D CB 0.265 41.054 40.800 -0.019 0.000 1.097 145 D HN 0.370 nan 8.370 nan 0.000 0.519 146 T N 0.229 114.497 114.554 -0.478 0.000 2.861 146 T HA 0.600 4.743 4.350 -0.345 0.000 0.287 146 T C -1.110 173.208 174.700 -0.636 0.000 1.003 146 T CA -0.459 61.459 62.100 -0.303 0.000 0.977 146 T CB 1.400 70.187 68.868 -0.135 0.000 0.996 146 T HN -0.087 nan 8.240 nan 0.000 0.448 147 F N 1.042 121.052 119.950 0.100 0.000 2.603 147 F HA 0.645 4.965 4.527 -0.346 0.000 0.317 147 F C -0.299 175.598 175.800 0.162 0.000 1.066 147 F CA -1.415 56.665 58.000 0.132 0.000 0.941 147 F CB 1.293 40.347 39.000 0.089 0.000 1.291 147 F HN 0.499 nan 8.300 nan 0.000 0.472 148 F N 4.878 124.953 119.950 0.208 0.000 2.429 148 F HA 0.469 4.789 4.527 -0.344 0.000 0.348 148 F C -1.952 173.891 175.800 0.073 0.000 1.109 148 F CA -2.312 55.736 58.000 0.080 0.000 1.232 148 F CB 0.433 39.413 39.000 -0.034 0.000 1.157 148 F HN 0.173 nan 8.300 nan 0.000 0.564 149 P HA 0.039 nan 4.420 nan 0.000 0.272 149 P C -1.118 175.987 177.300 -0.325 0.000 1.240 149 P CA -0.255 62.629 63.100 -0.360 0.000 0.791 149 P CB 0.487 31.946 31.700 -0.402 0.000 0.978 150 E N 0.364 120.446 120.200 -0.197 0.000 2.376 150 E HA 0.129 4.271 4.350 -0.345 0.000 0.266 150 E C 0.138 176.588 176.600 -0.249 0.000 1.009 150 E CA -0.265 56.025 56.400 -0.183 0.000 0.902 150 E CB 0.325 29.930 29.700 -0.159 0.000 0.972 150 E HN 0.373 nan 8.360 nan 0.000 0.439 151 I N 1.590 121.979 120.570 -0.301 0.000 2.385 151 I HA 0.132 4.094 4.170 -0.345 0.000 0.294 151 I C -0.043 175.860 176.117 -0.357 0.000 0.988 151 I CA -0.386 60.699 61.300 -0.358 0.000 1.265 151 I CB 1.176 38.931 38.000 -0.408 0.000 1.388 151 I HN 0.210 nan 8.210 nan 0.000 0.480 152 D N 6.006 126.348 120.400 -0.097 0.000 2.359 152 D HA 0.022 4.455 4.640 -0.345 0.000 0.250 152 D C 0.348 176.762 176.300 0.189 0.000 1.264 152 D CA 0.118 54.128 54.000 0.017 0.000 0.911 152 D CB 0.312 41.180 40.800 0.114 0.000 1.056 152 D HN 0.577 nan 8.370 nan 0.000 0.499 153 Y N 2.629 123.000 120.300 0.118 0.000 2.574 153 Y HA -0.059 4.284 4.550 -0.346 0.000 0.294 153 Y C 2.080 178.058 175.900 0.131 0.000 1.142 153 Y CA 0.525 58.713 58.100 0.146 0.000 1.314 153 Y CB -0.136 38.395 38.460 0.119 0.000 0.991 153 Y HN 0.372 nan 8.280 nan 0.000 0.555 154 K N -0.507 120.033 120.400 0.233 0.000 2.243 154 K HA -0.076 4.037 4.320 -0.345 0.000 0.201 154 K C 1.021 177.689 176.600 0.113 0.000 1.051 154 K CA 1.186 57.561 56.287 0.146 0.000 0.970 154 K CB 0.123 32.679 32.500 0.093 0.000 0.755 154 K HN 0.188 nan 8.250 nan 0.000 0.465 155 D N -0.009 120.466 120.400 0.125 0.000 2.269 155 D HA 0.023 4.456 4.640 -0.345 0.000 0.220 155 D C -0.081 176.155 176.300 -0.106 0.000 0.962 155 D CA 0.715 54.715 54.000 -0.001 0.000 0.884 155 D CB 0.124 40.915 40.800 -0.016 0.000 1.023 155 D HN -0.051 nan 8.370 nan 0.000 0.484 156 F N 2.027 122.054 119.950 0.129 0.000 2.390 156 F HA 0.235 4.551 4.527 -0.352 0.000 0.361 156 F C 0.590 176.552 175.800 0.271 0.000 1.124 156 F CA -0.562 57.548 58.000 0.184 0.000 1.149 156 F CB 0.731 39.831 39.000 0.167 0.000 1.160 156 F HN -0.516 nan 8.300 nan 0.000 0.501 157 K N 4.167 124.724 120.400 0.261 0.000 2.201 157 K HA 0.334 4.446 4.320 -0.345 0.000 0.278 157 K C -0.647 175.987 176.600 0.056 0.000 1.027 157 K CA -0.993 55.388 56.287 0.155 0.000 0.909 157 K CB 1.637 34.165 32.500 0.047 0.000 1.062 157 K HN 0.461 nan 8.250 nan 0.000 0.465 158 L N 3.946 125.101 121.223 -0.113 0.000 2.410 158 L HA 0.176 4.309 4.340 -0.345 0.000 0.273 158 L C -0.565 176.148 176.870 -0.261 0.000 1.152 158 L CA 0.151 54.692 54.840 -0.498 0.000 0.855 158 L CB 0.040 41.797 42.059 -0.503 0.000 1.129 158 L HN 0.482 nan 8.230 nan 0.000 0.463 159 L N 4.400 125.473 121.223 -0.250 0.000 2.375 159 L HA 0.315 4.447 4.340 -0.345 0.000 0.271 159 L C 1.467 178.277 176.870 -0.099 0.000 1.107 159 L CA -0.047 54.725 54.840 -0.113 0.000 0.806 159 L CB 1.101 43.127 42.059 -0.054 0.000 1.146 159 L HN 0.823 nan 8.230 nan 0.000 0.447 160 T N -2.339 112.188 114.554 -0.046 0.000 3.067 160 T HA 0.053 4.196 4.350 -0.345 0.000 0.257 160 T C 0.332 175.035 174.700 0.005 0.000 1.105 160 T CA 0.152 62.232 62.100 -0.033 0.000 1.104 160 T CB 0.107 68.960 68.868 -0.025 0.000 0.925 160 T HN 0.723 nan 8.240 nan 0.000 0.498 161 E N -0.949 119.273 120.200 0.038 0.000 2.407 161 E HA 0.489 4.632 4.350 -0.345 0.000 0.279 161 E C -2.255 174.447 176.600 0.170 0.000 1.012 161 E CA -1.096 55.355 56.400 0.084 0.000 0.800 161 E CB 1.894 31.625 29.700 0.053 0.000 1.276 161 E HN 0.218 nan 8.360 nan 0.000 0.452 162 Y N 1.602 121.925 120.300 0.039 0.000 2.521 162 Y HA 0.377 4.950 4.550 0.038 0.000 0.332 162 Y C -2.682 173.272 175.900 0.089 0.000 1.121 162 Y CA -1.785 56.350 58.100 0.059 0.000 1.037 162 Y CB 2.118 40.618 38.460 0.067 0.000 1.330 162 Y HN 0.427 nan 8.280 nan 0.000 0.452 163 P HA 0.205 nan 4.420 nan 0.000 0.257 163 P C 0.417 177.725 177.300 0.013 0.000 1.189 163 P CA 2.296 65.284 63.100 -0.187 0.000 0.780 163 P CB 0.118 31.616 31.700 -0.336 0.000 0.772 164 G N 1.710 110.561 108.800 0.086 0.000 2.157 164 G HA2 -0.181 3.572 3.960 -0.345 0.000 0.239 164 G HA3 -0.181 3.572 3.960 -0.345 0.000 0.239 164 G C -0.053 174.969 174.900 0.202 0.000 0.982 164 G CA -0.324 44.852 45.100 0.127 0.000 0.650 164 G HN 0.517 nan 8.290 nan 0.000 0.527 165 V N 2.046 122.116 119.914 0.261 0.000 2.357 165 V HA 0.493 4.406 4.120 -0.345 0.000 0.284 165 V C -1.521 174.709 176.094 0.225 0.000 1.018 165 V CA -1.638 60.832 62.300 0.284 0.000 0.841 165 V CB 1.585 33.648 31.823 0.401 0.000 0.991 165 V HN 0.158 nan 8.190 nan 0.000 0.437 166 P HA 0.161 nan 4.420 nan 0.000 0.266 166 P C 0.445 177.873 177.300 0.213 0.000 1.193 166 P CA 0.067 63.297 63.100 0.215 0.000 0.770 166 P CB 0.911 32.776 31.700 0.273 0.000 0.836 167 A N 2.092 124.989 122.820 0.129 0.000 1.973 167 A HA 0.049 4.162 4.320 -0.345 0.000 0.210 167 A C 0.568 178.178 177.584 0.043 0.000 1.200 167 A CA 0.486 52.575 52.037 0.086 0.000 0.707 167 A CB -0.376 18.659 19.000 0.058 0.000 0.862 167 A HN 0.509 nan 8.150 nan 0.000 0.461 168 D N -0.167 120.248 120.400 0.026 0.000 2.360 168 D HA 0.270 4.703 4.640 -0.345 0.000 0.242 168 D C 0.129 176.386 176.300 -0.072 0.000 1.184 168 D CA -0.122 53.866 54.000 -0.020 0.000 0.930 168 D CB 0.499 41.285 40.800 -0.024 0.000 1.161 168 D HN 0.242 nan 8.370 nan 0.000 0.447 169 I N 1.466 121.973 120.570 -0.104 0.000 2.618 169 I HA -0.091 3.872 4.170 -0.345 0.000 0.284 169 I C 0.929 176.894 176.117 -0.255 0.000 1.146 169 I CA 0.085 61.278 61.300 -0.179 0.000 1.425 169 I CB 0.236 38.156 38.000 -0.134 0.000 1.383 169 I HN -0.020 nan 8.210 nan 0.000 0.562 170 Q N 6.009 125.529 119.800 -0.467 0.000 2.205 170 Q HA 0.508 4.640 4.340 -0.345 0.000 0.249 170 Q C -0.675 174.926 176.000 -0.664 0.000 0.948 170 Q CA -0.520 54.909 55.803 -0.622 0.000 0.895 170 Q CB 2.510 30.633 28.738 -1.025 0.000 1.249 170 Q HN 0.576 nan 8.270 nan 0.000 0.458 171 E N 0.422 120.341 120.200 -0.467 0.000 2.356 171 E HA 0.465 4.608 4.350 -0.345 0.000 0.275 171 E C -1.700 174.799 176.600 -0.168 0.000 0.904 171 E CA -0.289 55.932 56.400 -0.298 0.000 0.757 171 E CB 2.078 31.691 29.700 -0.146 0.000 1.232 171 E HN 0.582 nan 8.360 nan 0.000 0.442 172 E N 2.912 123.082 120.200 -0.049 0.000 2.422 172 E HA 0.112 4.254 4.350 -0.345 0.000 0.289 172 E C -1.300 175.329 176.600 0.047 0.000 0.985 172 E CA -0.376 56.050 56.400 0.043 0.000 0.812 172 E CB 0.873 30.679 29.700 0.176 0.000 1.226 172 E HN 0.651 nan 8.360 nan 0.000 0.419 173 D N 3.041 123.462 120.400 0.035 0.000 2.751 173 D HA -0.237 4.196 4.640 -0.345 0.000 0.233 173 D C 0.686 176.992 176.300 0.011 0.000 1.149 173 D CA 1.620 55.637 54.000 0.029 0.000 0.682 173 D CB -1.138 39.687 40.800 0.041 0.000 1.068 173 D HN 1.042 nan 8.370 nan 0.000 0.429 174 G N -1.034 107.765 108.800 -0.001 0.000 2.179 174 G HA2 -0.301 3.452 3.960 -0.345 0.000 0.260 174 G HA3 -0.301 3.452 3.960 -0.345 0.000 0.260 174 G C 0.260 175.132 174.900 -0.047 0.000 0.977 174 G CA 0.417 45.511 45.100 -0.010 0.000 0.641 174 G HN 0.459 nan 8.290 nan 0.000 0.533 175 I N 0.725 121.250 120.570 -0.076 0.000 2.493 175 I HA 0.464 4.426 4.170 -0.345 0.000 0.298 175 I C 0.421 176.522 176.117 -0.027 0.000 0.998 175 I CA -0.798 60.383 61.300 -0.199 0.000 1.137 175 I CB 1.517 39.431 38.000 -0.145 0.000 1.310 175 I HN 0.214 nan 8.210 nan 0.000 0.445 176 Q N 5.050 124.937 119.800 0.146 0.000 2.266 176 Q HA 0.645 4.778 4.340 -0.345 0.000 0.261 176 Q C -1.553 174.496 176.000 0.081 0.000 0.985 176 Q CA -0.666 55.153 55.803 0.026 0.000 0.873 176 Q CB 2.738 31.495 28.738 0.032 0.000 1.306 176 Q HN 0.561 nan 8.270 nan 0.000 0.447 177 Y N -1.696 118.512 120.300 -0.154 0.000 2.638 177 Y HA 0.667 5.007 4.550 -0.350 0.000 0.335 177 Y C -1.474 174.213 175.900 -0.355 0.000 1.155 177 Y CA -1.490 56.454 58.100 -0.260 0.000 1.046 177 Y CB 1.238 39.480 38.460 -0.362 0.000 1.303 177 Y HN 0.556 nan 8.280 nan 0.000 0.460 178 K N 0.726 121.026 120.400 -0.167 0.000 2.469 178 K HA 0.723 4.835 4.320 -0.345 0.000 0.254 178 K C -2.137 174.309 176.600 -0.258 0.000 0.939 178 K CA -0.687 55.444 56.287 -0.261 0.000 0.812 178 K CB 2.055 34.476 32.500 -0.131 0.000 1.301 178 K HN 0.474 nan 8.250 nan 0.000 0.433 179 F N 1.355 121.313 119.950 0.013 0.000 2.408 179 F HA 0.387 4.717 4.527 -0.327 0.000 0.344 179 F C 0.067 175.879 175.800 0.020 0.000 1.112 179 F CA -0.339 57.660 58.000 -0.002 0.000 1.096 179 F CB 1.466 40.421 39.000 -0.075 0.000 1.129 179 F HN 0.519 nan 8.300 nan 0.000 0.486 180 E N 1.506 121.839 120.200 0.221 0.000 2.317 180 E HA 0.703 4.845 4.350 -0.345 0.000 0.270 180 E C -1.538 175.062 176.600 -0.001 0.000 0.885 180 E CA -1.055 55.374 56.400 0.049 0.000 0.760 180 E CB 3.100 32.807 29.700 0.011 0.000 1.227 180 E HN 0.265 nan 8.360 nan 0.000 0.434 181 V N 2.496 122.271 119.914 -0.233 0.000 2.531 181 V HA 0.367 4.280 4.120 -0.345 0.000 0.301 181 V C -1.377 174.481 176.094 -0.394 0.000 1.034 181 V CA -0.861 61.189 62.300 -0.415 0.000 0.865 181 V CB 0.623 32.023 31.823 -0.706 0.000 0.995 181 V HN 0.566 nan 8.190 nan 0.000 0.424 182 Y N 2.483 122.690 120.300 -0.155 0.000 2.446 182 Y HA 0.702 5.046 4.550 -0.343 0.000 0.338 182 Y C 0.177 176.123 175.900 0.077 0.000 1.055 182 Y CA -0.718 57.404 58.100 0.038 0.000 1.101 182 Y CB 1.902 40.476 38.460 0.190 0.000 1.221 182 Y HN 0.608 nan 8.280 nan 0.000 0.460 183 Q N 2.788 122.715 119.800 0.211 0.000 2.304 183 Q HA 0.390 4.523 4.340 -0.345 0.000 0.270 183 Q C -1.514 174.436 176.000 -0.083 0.000 1.035 183 Q CA -1.028 54.817 55.803 0.071 0.000 0.781 183 Q CB 1.632 30.378 28.738 0.013 0.000 1.261 183 Q HN 0.680 nan 8.270 nan 0.000 0.444 184 K N 2.092 122.328 120.400 -0.273 0.000 2.244 184 K HA 0.546 4.659 4.320 -0.345 0.000 0.260 184 K C -1.403 175.078 176.600 -0.198 0.000 0.951 184 K CA -0.444 55.550 56.287 -0.488 0.000 0.826 184 K CB 1.560 33.430 32.500 -1.049 0.000 1.108 184 K HN 0.537 nan 8.250 nan 0.000 0.433 185 S N 2.798 118.415 115.700 -0.138 0.000 2.498 185 S HA 0.426 4.689 4.470 -0.345 0.000 0.317 185 S C -0.568 173.997 174.600 -0.059 0.000 1.090 185 S CA -0.801 57.359 58.200 -0.066 0.000 1.089 185 S CB 1.460 64.637 63.200 -0.038 0.000 0.997 185 S HN 0.421 nan 8.310 nan 0.000 0.470 186 V N 0.000 119.891 119.914 -0.039 0.000 2.409 186 V HA 0.000 3.913 4.120 -0.345 0.000 0.244 186 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 186 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556