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 3m83_1_F DATA FIRST_RESID 0 DATA SEQUENCE HMAFFDLPLE ELKKYRPERY EEKDFDEFWE ETLAESEKFP LDPVFERMES DATA SEQUENCE HLKTVEAYDV TFSGYRGQRI KGWLLVPKLE EEKLPCVVQY IGYNGGRGFP DATA SEQUENCE HDWLFWPSMG YICFVMDTRG QGSGWLKGDT PDYPEGPVDP QYPGFMTRGI DATA SEQUENCE LDPRTYYYRR VFTDAVRAVE AAASFPQVDQ ERIVIAGGXQ GGGIALAVSA DATA SEQUENCE LSKKAKALLC DVPFLCHFRR AVQLVDTHPY AEITNFLKTH RDKEEIVFRT DATA SEQUENCE LSYFDGVNFA ARAKIPALFS VGLMDNICPP STVFAAYNYY AGPKEIRIYP DATA SEQUENCE YNNHEGGGSF QAVEQVKFLK KLFEK 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.368 175.328 0.066 0.000 0.993 0 H CA 0.000 56.082 56.048 0.057 0.000 1.023 0 H CB 0.000 29.801 29.762 0.064 0.000 1.292 1 M N 2.330 122.151 119.600 0.368 0.000 2.216 1 M HA 0.552 5.030 4.480 -0.003 0.000 0.356 1 M C -0.128 176.395 176.300 0.373 0.000 1.205 1 M CA 0.118 55.598 55.300 0.300 0.000 1.122 1 M CB 0.807 33.547 32.600 0.234 0.000 1.571 1 M HN 0.661 nan 8.290 nan 0.000 0.464 2 A N 4.623 127.639 122.820 0.327 0.000 2.425 2 A HA 0.285 4.603 4.320 -0.003 0.000 0.249 2 A C -0.370 177.409 177.584 0.326 0.000 1.084 2 A CA -0.483 51.734 52.037 0.300 0.000 0.781 2 A CB -0.247 18.897 19.000 0.240 0.000 1.019 2 A HN 0.858 nan 8.150 nan 0.000 0.490 3 F N 3.151 123.190 119.950 0.149 0.000 2.607 3 F HA 0.404 4.929 4.527 -0.002 0.000 0.374 3 F C -0.299 175.632 175.800 0.220 0.000 1.104 3 F CA 0.471 58.537 58.000 0.109 0.000 1.296 3 F CB 0.052 39.065 39.000 0.022 0.000 1.085 3 F HN 0.535 nan 8.300 nan 0.000 0.584 4 F N 4.490 123.835 119.950 -1.008 0.000 2.628 4 F HA 0.475 5.000 4.527 -0.002 0.000 0.309 4 F C -1.553 173.665 175.800 -0.970 0.000 1.108 4 F CA -1.211 56.319 58.000 -0.784 0.000 0.971 4 F CB 0.724 39.526 39.000 -0.329 0.000 1.279 4 F HN 0.410 nan 8.300 nan 0.000 0.441 5 D N 1.870 121.871 120.400 -0.666 0.000 2.627 5 D HA 0.508 5.146 4.640 -0.003 0.000 0.259 5 D C -0.250 175.935 176.300 -0.193 0.000 1.164 5 D CA -0.586 53.132 54.000 -0.471 0.000 1.087 5 D CB 1.740 42.421 40.800 -0.197 0.000 1.217 5 D HN 0.744 nan 8.370 nan 0.000 0.630 6 L N 1.319 122.426 121.223 -0.194 0.000 2.529 6 L HA 0.101 4.439 4.340 -0.003 0.000 0.287 6 L C -1.733 175.065 176.870 -0.120 0.000 1.241 6 L CA -1.036 53.708 54.840 -0.159 0.000 0.857 6 L CB -0.168 41.732 42.059 -0.264 0.000 1.113 6 L HN 0.280 nan 8.230 nan 0.000 0.504 7 P HA -0.060 nan 4.420 nan 0.000 0.268 7 P C 0.483 177.693 177.300 -0.150 0.000 1.208 7 P CA -0.412 62.631 63.100 -0.094 0.000 0.777 7 P CB 0.552 32.207 31.700 -0.075 0.000 0.875 8 L N 3.397 124.531 121.223 -0.148 0.000 2.043 8 L HA -0.267 4.071 4.340 -0.003 0.000 0.212 8 L C 2.530 179.267 176.870 -0.222 0.000 1.075 8 L CA 2.828 57.542 54.840 -0.209 0.000 0.752 8 L CB -1.801 40.173 42.059 -0.142 0.000 0.891 8 L HN 0.534 nan 8.230 nan 0.000 0.432 9 E N -0.605 119.510 120.200 -0.141 0.000 2.118 9 E HA -0.271 4.077 4.350 -0.003 0.000 0.195 9 E C 2.002 178.531 176.600 -0.119 0.000 0.992 9 E CA 1.665 57.998 56.400 -0.111 0.000 0.804 9 E CB -0.793 28.864 29.700 -0.072 0.000 0.741 9 E HN 0.780 nan 8.360 nan 0.000 0.458 10 E N -0.246 119.877 120.200 -0.129 0.000 2.072 10 E HA 0.034 4.382 4.350 -0.003 0.000 0.190 10 E C 2.349 178.859 176.600 -0.150 0.000 0.982 10 E CA 0.713 57.047 56.400 -0.111 0.000 0.803 10 E CB -0.134 29.502 29.700 -0.106 0.000 0.755 10 E HN 0.479 nan 8.360 nan 0.000 0.453 11 L N 1.104 122.147 121.223 -0.300 0.000 2.043 11 L HA -0.247 4.091 4.340 -0.003 0.000 0.212 11 L C 2.272 178.833 176.870 -0.514 0.000 1.075 11 L CA 1.416 55.948 54.840 -0.513 0.000 0.752 11 L CB -0.356 41.139 42.059 -0.940 0.000 0.891 11 L HN 0.057 nan 8.230 nan 0.000 0.432 12 K N -0.085 120.056 120.400 -0.432 0.000 2.362 12 K HA -0.124 4.194 4.320 -0.003 0.000 0.200 12 K C 1.455 178.048 176.600 -0.011 0.000 1.046 12 K CA 0.902 57.098 56.287 -0.152 0.000 0.952 12 K CB 0.083 32.529 32.500 -0.091 0.000 0.753 12 K HN 0.317 nan 8.250 nan 0.000 0.466 13 K N -0.384 120.001 120.400 -0.024 0.000 2.374 13 K HA 0.039 4.357 4.320 -0.003 0.000 0.202 13 K C -0.524 176.099 176.600 0.038 0.000 1.040 13 K CA -0.311 55.975 56.287 -0.002 0.000 1.085 13 K CB 0.462 32.955 32.500 -0.011 0.000 0.873 13 K HN -0.011 nan 8.250 nan 0.000 0.539 14 Y N 2.640 122.898 120.300 -0.071 0.000 2.531 14 Y HA 0.064 4.612 4.550 -0.003 0.000 0.347 14 Y C -0.410 175.456 175.900 -0.057 0.000 1.024 14 Y CA -0.217 57.860 58.100 -0.038 0.000 1.306 14 Y CB 0.215 38.673 38.460 -0.003 0.000 1.149 14 Y HN -0.147 nan 8.280 nan 0.000 0.527 15 R N 7.605 127.864 120.500 -0.401 0.000 2.585 15 R HA 0.255 4.593 4.340 -0.003 0.000 0.278 15 R C -2.560 173.537 176.300 -0.339 0.000 1.663 15 R CA -1.675 54.138 56.100 -0.480 0.000 1.592 15 R CB 0.617 30.634 30.300 -0.472 0.000 1.200 15 R HN 0.533 nan 8.270 nan 0.000 0.611 16 P HA -0.030 nan 4.420 nan 0.000 0.272 16 P C -0.435 176.814 177.300 -0.085 0.000 1.223 16 P CA -0.236 62.675 63.100 -0.315 0.000 0.784 16 P CB 0.881 32.332 31.700 -0.415 0.000 0.923 17 E N 1.950 122.122 120.200 -0.047 0.000 2.480 17 E HA -0.040 4.308 4.350 -0.003 0.000 0.258 17 E C -0.119 176.426 176.600 -0.091 0.000 0.984 17 E CA -0.044 56.335 56.400 -0.036 0.000 0.930 17 E CB 0.356 30.044 29.700 -0.019 0.000 0.936 17 E HN 0.242 nan 8.360 nan 0.000 0.466 18 R N 3.034 123.431 120.500 -0.171 0.000 2.441 18 R HA 0.150 4.488 4.340 -0.003 0.000 0.284 18 R C -0.802 175.440 176.300 -0.098 0.000 1.070 18 R CA -0.464 55.481 56.100 -0.259 0.000 1.047 18 R CB 0.727 30.724 30.300 -0.505 0.000 1.016 18 R HN 0.469 nan 8.270 nan 0.000 0.477 19 Y N 2.797 122.978 120.300 -0.198 0.000 2.326 19 Y HA 0.269 4.817 4.550 -0.003 0.000 0.331 19 Y C -1.062 174.725 175.900 -0.189 0.000 0.962 19 Y CA -1.004 57.005 58.100 -0.152 0.000 1.167 19 Y CB 0.984 39.393 38.460 -0.085 0.000 1.148 19 Y HN 0.698 nan 8.280 nan 0.000 0.463 20 E N 3.577 123.349 120.200 -0.714 0.000 2.413 20 E HA 0.419 4.767 4.350 -0.003 0.000 0.277 20 E C -1.280 174.975 176.600 -0.575 0.000 0.958 20 E CA -1.188 54.698 56.400 -0.857 0.000 0.779 20 E CB 1.789 31.088 29.700 -0.668 0.000 1.278 20 E HN 0.384 nan 8.360 nan 0.000 0.456 21 E N 0.940 120.806 120.200 -0.556 0.000 2.371 21 E HA 0.099 4.447 4.350 -0.003 0.000 0.257 21 E C 0.244 176.782 176.600 -0.103 0.000 1.134 21 E CA -0.204 56.050 56.400 -0.244 0.000 0.919 21 E CB 0.969 30.536 29.700 -0.222 0.000 1.025 21 E HN 0.489 nan 8.360 nan 0.000 0.438 22 K N 0.650 121.045 120.400 -0.008 0.000 2.283 22 K HA -0.130 4.188 4.320 -0.003 0.000 0.202 22 K C 0.829 177.477 176.600 0.080 0.000 1.048 22 K CA 1.301 57.604 56.287 0.027 0.000 0.948 22 K CB 0.141 32.661 32.500 0.035 0.000 0.742 22 K HN 0.390 nan 8.250 nan 0.000 0.458 23 D N -0.211 120.263 120.400 0.123 0.000 2.358 23 D HA -0.082 4.556 4.640 -0.003 0.000 0.224 23 D C 1.193 177.678 176.300 0.307 0.000 1.123 23 D CA -0.276 53.840 54.000 0.194 0.000 0.833 23 D CB -0.341 40.574 40.800 0.191 0.000 0.946 23 D HN 0.057 nan 8.370 nan 0.000 0.505 24 F N 2.095 122.096 119.950 0.085 0.000 2.065 24 F HA -0.237 4.288 4.527 -0.003 0.000 0.298 24 F C 1.608 177.610 175.800 0.336 0.000 1.112 24 F CA 1.858 59.936 58.000 0.130 0.000 1.212 24 F CB 0.034 38.962 39.000 -0.121 0.000 0.975 24 F HN -0.127 nan 8.300 nan 0.000 0.476 25 D N -0.051 120.649 120.400 0.500 0.000 2.117 25 D HA -0.155 4.483 4.640 -0.003 0.000 0.198 25 D C 2.026 178.490 176.300 0.273 0.000 0.982 25 D CA 1.651 55.894 54.000 0.405 0.000 0.828 25 D CB -0.291 40.686 40.800 0.295 0.000 0.967 25 D HN 0.420 nan 8.370 nan 0.000 0.464 26 E N 0.472 120.798 120.200 0.211 0.000 2.077 26 E HA -0.144 4.204 4.350 -0.003 0.000 0.193 26 E C 1.785 178.441 176.600 0.093 0.000 0.989 26 E CA 0.382 56.864 56.400 0.137 0.000 0.800 26 E CB -0.411 29.359 29.700 0.117 0.000 0.746 26 E HN 0.236 nan 8.360 nan 0.000 0.452 27 F N -0.353 119.561 119.950 -0.060 0.000 2.065 27 F HA -0.242 4.283 4.527 -0.003 0.000 0.298 27 F C 1.606 177.197 175.800 -0.348 0.000 1.112 27 F CA 1.732 59.564 58.000 -0.280 0.000 1.212 27 F CB -0.419 38.302 39.000 -0.465 0.000 0.975 27 F HN 0.059 nan 8.300 nan 0.000 0.476 28 W N 0.745 121.999 121.300 -0.078 0.000 2.418 28 W HA -0.049 4.609 4.660 -0.004 0.000 0.292 28 W C 2.446 178.915 176.519 -0.085 0.000 1.213 28 W CA 1.190 58.462 57.345 -0.121 0.000 1.283 28 W CB -0.470 29.009 29.460 0.033 0.000 1.119 28 W HN 0.034 nan 8.180 nan 0.000 0.542 29 E N 0.441 120.743 120.200 0.169 0.000 2.051 29 E HA -0.233 4.115 4.350 -0.003 0.000 0.192 29 E C 1.814 178.426 176.600 0.019 0.000 0.991 29 E CA 1.676 58.136 56.400 0.101 0.000 0.799 29 E CB -0.287 29.470 29.700 0.095 0.000 0.748 29 E HN 0.389 nan 8.360 nan 0.000 0.449 30 E N 0.055 120.222 120.200 -0.054 0.000 2.077 30 E HA -0.150 4.198 4.350 -0.003 0.000 0.193 30 E C 2.195 178.711 176.600 -0.139 0.000 0.989 30 E CA 1.492 57.834 56.400 -0.096 0.000 0.800 30 E CB -0.074 29.548 29.700 -0.130 0.000 0.746 30 E HN 0.187 nan 8.360 nan 0.000 0.452 31 T N 1.691 116.088 114.554 -0.261 0.000 2.684 31 T HA -0.157 4.191 4.350 -0.003 0.000 0.267 31 T C 1.969 176.651 174.700 -0.031 0.000 1.036 31 T CA 0.958 62.920 62.100 -0.231 0.000 1.148 31 T CB -0.222 68.392 68.868 -0.424 0.000 0.863 31 T HN 0.083 nan 8.240 nan 0.000 0.436 32 L N 0.555 121.812 121.223 0.057 0.000 2.056 32 L HA -0.038 4.300 4.340 -0.003 0.000 0.207 32 L C 3.095 179.994 176.870 0.048 0.000 1.078 32 L CA 1.119 56.015 54.840 0.094 0.000 0.749 32 L CB -0.723 41.415 42.059 0.131 0.000 0.901 32 L HN 0.250 nan 8.230 nan 0.000 0.433 33 A N 0.032 122.868 122.820 0.026 0.000 1.908 33 A HA -0.262 4.056 4.320 -0.003 0.000 0.218 33 A C 2.147 179.738 177.584 0.010 0.000 1.181 33 A CA 1.929 53.975 52.037 0.015 0.000 0.627 33 A CB -0.511 18.492 19.000 0.004 0.000 0.818 33 A HN 0.440 nan 8.150 nan 0.000 0.445 34 E N -0.470 119.725 120.200 -0.010 0.000 2.110 34 E HA -0.109 4.239 4.350 -0.003 0.000 0.193 34 E C 2.230 178.882 176.600 0.087 0.000 0.988 34 E CA 1.299 57.702 56.400 0.004 0.000 0.804 34 E CB -0.090 29.581 29.700 -0.049 0.000 0.745 34 E HN 0.569 nan 8.360 nan 0.000 0.458 35 S N 0.393 116.104 115.700 0.018 0.000 2.436 35 S HA -0.084 4.384 4.470 -0.003 0.000 0.228 35 S C 1.535 176.229 174.600 0.157 0.000 1.014 35 S CA 0.567 58.781 58.200 0.023 0.000 0.950 35 S CB -0.016 63.138 63.200 -0.077 0.000 0.784 35 S HN 0.238 nan 8.310 nan 0.000 0.504 36 E N 1.029 121.294 120.200 0.108 0.000 2.338 36 E HA -0.032 4.316 4.350 -0.003 0.000 0.197 36 E C 1.629 178.279 176.600 0.084 0.000 1.007 36 E CA 0.555 57.010 56.400 0.092 0.000 0.849 36 E CB 0.058 29.790 29.700 0.053 0.000 0.774 36 E HN 0.379 nan 8.360 nan 0.000 0.506 37 K N 0.122 120.566 120.400 0.073 0.000 2.442 37 K HA -0.033 4.285 4.320 -0.003 0.000 0.198 37 K C -0.123 176.354 176.600 -0.206 0.000 1.042 37 K CA 0.444 56.675 56.287 -0.094 0.000 0.958 37 K CB 0.099 32.472 32.500 -0.212 0.000 0.766 37 K HN 0.016 nan 8.250 nan 0.000 0.474 38 F N 1.763 121.677 119.950 -0.059 0.000 2.422 38 F HA 0.260 4.785 4.527 -0.003 0.000 0.333 38 F C -1.883 173.897 175.800 -0.032 0.000 1.095 38 F CA -3.439 54.528 58.000 -0.056 0.000 1.038 38 F CB 0.304 39.256 39.000 -0.081 0.000 1.156 38 F HN -0.139 nan 8.300 nan 0.000 0.483 39 P HA 0.042 nan 4.420 nan 0.000 0.271 39 P C 0.712 178.072 177.300 0.100 0.000 1.216 39 P CA -0.258 62.894 63.100 0.087 0.000 0.776 39 P CB 1.228 32.960 31.700 0.053 0.000 0.881 40 L N 2.757 124.035 121.223 0.092 0.000 2.042 40 L HA -0.144 4.194 4.340 -0.003 0.000 0.210 40 L C 0.667 177.600 176.870 0.104 0.000 1.076 40 L CA 1.799 56.707 54.840 0.112 0.000 0.749 40 L CB -1.256 40.864 42.059 0.102 0.000 0.893 40 L HN 0.544 nan 8.230 nan 0.000 0.432 41 D N -0.394 120.052 120.400 0.077 0.000 2.740 41 D HA -0.144 4.494 4.640 -0.003 0.000 0.231 41 D C -2.155 174.176 176.300 0.051 0.000 1.194 41 D CA 0.487 54.522 54.000 0.057 0.000 0.673 41 D CB -0.570 40.255 40.800 0.041 0.000 0.995 41 D HN 0.321 nan 8.370 nan 0.000 0.411 42 P HA 0.172 nan 4.420 nan 0.000 0.276 42 P C -0.474 176.747 177.300 -0.131 0.000 1.235 42 P CA -0.384 62.691 63.100 -0.040 0.000 0.772 42 P CB 1.396 33.102 31.700 0.010 0.000 0.871 43 V N 4.966 124.715 119.914 -0.275 0.000 2.444 43 V HA 0.380 4.498 4.120 -0.003 0.000 0.294 43 V C -0.412 175.483 176.094 -0.332 0.000 1.022 43 V CA -0.359 61.844 62.300 -0.162 0.000 0.850 43 V CB 1.040 32.837 31.823 -0.044 0.000 0.992 43 V HN 0.332 nan 8.190 nan 0.000 0.426 44 F N 2.783 122.836 119.950 0.171 0.000 2.427 44 F HA 0.592 5.117 4.527 -0.004 0.000 0.348 44 F C 0.241 176.232 175.800 0.318 0.000 1.125 44 F CA -0.569 57.558 58.000 0.210 0.000 0.989 44 F CB 1.687 40.772 39.000 0.142 0.000 1.165 44 F HN 0.411 nan 8.300 nan 0.000 0.442 45 E N 2.853 123.336 120.200 0.472 0.000 2.155 45 E HA 0.305 4.653 4.350 -0.003 0.000 0.264 45 E C -0.414 176.381 176.600 0.324 0.000 0.886 45 E CA -0.820 55.796 56.400 0.359 0.000 0.752 45 E CB 1.147 30.970 29.700 0.205 0.000 1.133 45 E HN 0.449 nan 8.360 nan 0.000 0.414 46 R N 4.322 124.945 120.500 0.206 0.000 2.570 46 R HA 0.162 4.500 4.340 -0.003 0.000 0.277 46 R C -0.394 175.863 176.300 -0.071 0.000 1.039 46 R CA 0.375 56.367 56.100 -0.181 0.000 1.065 46 R CB 0.458 30.643 30.300 -0.191 0.000 0.964 46 R HN 0.589 nan 8.270 nan 0.000 0.428 47 M N 2.680 122.207 119.600 -0.121 0.000 2.404 47 M HA 0.246 4.724 4.480 -0.003 0.000 0.338 47 M C -0.146 176.108 176.300 -0.076 0.000 1.150 47 M CA -0.814 54.460 55.300 -0.043 0.000 1.016 47 M CB 1.824 34.416 32.600 -0.014 0.000 1.672 47 M HN 0.336 nan 8.290 nan 0.000 0.448 48 E N 1.954 122.125 120.200 -0.049 0.000 2.366 48 E HA 0.230 4.578 4.350 -0.003 0.000 0.266 48 E C -0.909 175.639 176.600 -0.086 0.000 1.015 48 E CA 0.254 56.609 56.400 -0.075 0.000 0.906 48 E CB 1.181 30.842 29.700 -0.066 0.000 0.979 48 E HN 0.611 nan 8.360 nan 0.000 0.443 49 S N 1.786 117.413 115.700 -0.122 0.000 2.579 49 S HA 0.285 4.753 4.470 -0.003 0.000 0.272 49 S C -0.046 174.465 174.600 -0.149 0.000 1.141 49 S CA -0.611 57.533 58.200 -0.093 0.000 0.843 49 S CB 0.702 63.862 63.200 -0.067 0.000 1.122 49 S HN 0.569 nan 8.310 nan 0.000 0.468 50 H N 1.366 120.411 119.070 -0.042 0.000 2.551 50 H HA 0.376 4.930 4.556 -0.003 0.000 0.266 50 H C 0.123 175.423 175.328 -0.046 0.000 0.977 50 H CA 0.265 56.285 56.048 -0.047 0.000 1.163 50 H CB 0.032 29.755 29.762 -0.065 0.000 1.381 50 H HN 0.259 nan 8.280 nan 0.000 0.581 51 L N 1.170 122.424 121.223 0.051 0.000 2.490 51 L HA -0.039 4.299 4.340 -0.003 0.000 0.274 51 L C 1.094 177.968 176.870 0.007 0.000 1.201 51 L CA 0.235 55.089 54.840 0.023 0.000 0.869 51 L CB 0.713 42.780 42.059 0.014 0.000 1.123 51 L HN 0.205 nan 8.230 nan 0.000 0.484 52 K N 0.564 120.970 120.400 0.010 0.000 2.399 52 K HA 0.071 4.389 4.320 -0.003 0.000 0.196 52 K C 1.609 178.214 176.600 0.009 0.000 1.117 52 K CA 0.881 57.171 56.287 0.005 0.000 0.965 52 K CB 0.457 32.960 32.500 0.005 0.000 0.983 52 K HN 0.773 nan 8.250 nan 0.000 0.531 53 T N -1.465 113.097 114.554 0.014 0.000 3.086 53 T HA 0.226 4.574 4.350 -0.003 0.000 0.250 53 T C 0.637 175.357 174.700 0.032 0.000 1.074 53 T CA -0.175 61.937 62.100 0.020 0.000 0.988 53 T CB 0.175 69.053 68.868 0.016 0.000 0.988 53 T HN -0.222 nan 8.240 nan 0.000 0.530 54 V N 1.031 120.965 119.914 0.033 0.000 2.888 54 V HA 0.422 4.540 4.120 -0.003 0.000 0.309 54 V C -1.137 174.975 176.094 0.029 0.000 1.114 54 V CA -1.202 61.127 62.300 0.048 0.000 0.940 54 V CB 2.549 34.408 31.823 0.060 0.000 1.021 54 V HN 0.326 nan 8.190 nan 0.000 0.426 55 E N 2.351 122.580 120.200 0.048 0.000 2.197 55 E HA 0.705 5.053 4.350 -0.003 0.000 0.281 55 E C -0.375 176.214 176.600 -0.017 0.000 0.995 55 E CA -0.434 55.960 56.400 -0.010 0.000 0.808 55 E CB 1.919 31.651 29.700 0.053 0.000 1.093 55 E HN 0.834 nan 8.360 nan 0.000 0.394 56 A N 3.527 126.264 122.820 -0.139 0.000 2.304 56 A HA 0.558 4.876 4.320 -0.003 0.000 0.323 56 A C -1.462 176.018 177.584 -0.173 0.000 1.195 56 A CA -0.504 51.484 52.037 -0.081 0.000 0.826 56 A CB 0.343 19.265 19.000 -0.130 0.000 1.184 56 A HN 0.560 nan 8.150 nan 0.000 0.496 57 Y N 0.837 121.204 120.300 0.112 0.000 2.376 57 Y HA 0.294 4.842 4.550 -0.003 0.000 0.340 57 Y C 0.202 176.299 175.900 0.329 0.000 0.965 57 Y CA -0.836 57.383 58.100 0.197 0.000 1.078 57 Y CB 1.641 40.220 38.460 0.198 0.000 1.193 57 Y HN 0.678 nan 8.280 nan 0.000 0.452 58 D N 2.653 123.331 120.400 0.463 0.000 2.383 58 D HA 0.218 4.856 4.640 -0.003 0.000 0.252 58 D C -0.877 175.512 176.300 0.148 0.000 1.166 58 D CA 0.386 54.591 54.000 0.342 0.000 0.879 58 D CB 1.082 42.035 40.800 0.255 0.000 1.164 58 D HN 0.269 nan 8.370 nan 0.000 0.462 59 V N 3.542 123.424 119.914 -0.052 0.000 2.483 59 V HA 0.450 4.568 4.120 -0.003 0.000 0.295 59 V C 0.303 176.307 176.094 -0.151 0.000 1.035 59 V CA -0.514 61.688 62.300 -0.163 0.000 0.896 59 V CB 2.084 33.727 31.823 -0.299 0.000 0.986 59 V HN 0.577 nan 8.190 nan 0.000 0.447 60 T N 5.326 119.809 114.554 -0.118 0.000 2.881 60 T HA 0.777 5.125 4.350 -0.003 0.000 0.290 60 T C -0.834 173.883 174.700 0.027 0.000 1.000 60 T CA -0.345 61.706 62.100 -0.082 0.000 0.978 60 T CB 1.345 70.150 68.868 -0.105 0.000 0.997 60 T HN 0.611 nan 8.240 nan 0.000 0.443 61 F N -0.920 118.975 119.950 -0.092 0.000 2.662 61 F HA 0.830 5.355 4.527 -0.004 0.000 0.312 61 F C -0.719 175.057 175.800 -0.040 0.000 1.113 61 F CA -1.252 56.714 58.000 -0.057 0.000 0.951 61 F CB 1.010 40.007 39.000 -0.004 0.000 1.344 61 F HN 0.341 nan 8.300 nan 0.000 0.462 62 S N 0.991 116.705 115.700 0.023 0.000 2.452 62 S HA 0.611 5.079 4.470 -0.003 0.000 0.284 62 S C 0.381 174.972 174.600 -0.016 0.000 1.171 62 S CA -0.093 58.047 58.200 -0.101 0.000 1.064 62 S CB 0.900 64.081 63.200 -0.031 0.000 0.967 62 S HN 1.085 nan 8.310 nan 0.000 0.484 63 G N 1.308 110.004 108.800 -0.172 0.000 3.434 63 G HA2 0.255 4.213 3.960 -0.003 0.000 0.192 63 G HA3 0.255 4.213 3.960 -0.003 0.000 0.192 63 G C -0.500 174.391 174.900 -0.016 0.000 1.704 63 G CA -0.447 44.651 45.100 -0.003 0.000 0.936 63 G HN 0.627 nan 8.290 nan 0.000 0.623 64 Y N 2.022 122.249 120.300 -0.121 0.000 2.650 64 Y HA 0.220 4.768 4.550 -0.003 0.000 0.331 64 Y C 1.290 176.992 175.900 -0.330 0.000 1.165 64 Y CA 0.331 58.339 58.100 -0.154 0.000 1.473 64 Y CB 0.101 38.497 38.460 -0.107 0.000 1.224 64 Y HN 0.500 nan 8.280 nan 0.000 0.533 65 R N 4.225 124.203 120.500 -0.871 0.000 3.301 65 R HA -0.243 4.095 4.340 -0.003 0.000 0.249 65 R C 1.044 176.436 176.300 -1.512 0.000 0.964 65 R CA 0.817 56.171 56.100 -1.243 0.000 0.653 65 R CB -2.106 27.596 30.300 -0.996 0.000 1.043 65 R HN 1.312 nan 8.270 nan 0.000 0.454 66 G N -0.526 107.580 108.800 -1.156 0.000 2.162 66 G HA2 -0.374 3.584 3.960 -0.003 0.000 0.260 66 G HA3 -0.374 3.584 3.960 -0.003 0.000 0.260 66 G C 0.107 174.716 174.900 -0.485 0.000 0.976 66 G CA 0.635 45.289 45.100 -0.744 0.000 0.655 66 G HN 0.518 nan 8.290 nan 0.000 0.533 67 Q N 0.239 119.729 119.800 -0.515 0.000 2.314 67 Q HA 0.468 4.806 4.340 -0.003 0.000 0.258 67 Q C 0.403 176.178 176.000 -0.374 0.000 0.954 67 Q CA -0.302 55.162 55.803 -0.566 0.000 0.890 67 Q CB 0.618 28.946 28.738 -0.685 0.000 1.210 67 Q HN 0.173 nan 8.270 nan 0.000 0.410 68 R N 2.543 122.864 120.500 -0.298 0.000 2.216 68 R HA 0.323 4.661 4.340 -0.003 0.000 0.332 68 R C -0.455 175.692 176.300 -0.254 0.000 1.056 68 R CA -0.314 55.637 56.100 -0.249 0.000 0.901 68 R CB 0.250 30.458 30.300 -0.154 0.000 1.039 68 R HN 0.516 nan 8.270 nan 0.000 0.456 69 I N 3.270 123.527 120.570 -0.522 0.000 2.412 69 I HA 0.302 4.470 4.170 -0.003 0.000 0.296 69 I C 0.703 176.548 176.117 -0.452 0.000 0.987 69 I CA -0.981 59.994 61.300 -0.542 0.000 1.180 69 I CB 1.189 38.655 38.000 -0.890 0.000 1.340 69 I HN 0.133 nan 8.210 nan 0.000 0.455 70 K N 3.360 123.589 120.400 -0.285 0.000 2.090 70 K HA 0.804 5.122 4.320 -0.003 0.000 0.250 70 K C 0.272 176.712 176.600 -0.266 0.000 1.004 70 K CA -0.457 55.658 56.287 -0.287 0.000 0.919 70 K CB 1.701 33.985 32.500 -0.361 0.000 1.045 70 K HN 0.931 nan 8.250 nan 0.000 0.471 71 G N -0.224 108.312 108.800 -0.440 0.000 2.550 71 G HA2 0.527 4.485 3.960 -0.003 0.000 0.293 71 G HA3 0.527 4.485 3.960 -0.003 0.000 0.293 71 G C -2.001 172.467 174.900 -0.719 0.000 1.402 71 G CA -0.924 43.836 45.100 -0.567 0.000 0.784 71 G HN 0.459 nan 8.290 nan 0.000 0.482 72 W N -0.678 120.381 121.300 -0.401 0.000 2.761 72 W HA 0.690 5.348 4.660 -0.004 0.000 0.340 72 W C -0.662 175.638 176.519 -0.366 0.000 1.072 72 W CA -0.939 56.241 57.345 -0.276 0.000 1.215 72 W CB 2.538 31.898 29.460 -0.166 0.000 1.420 72 W HN 0.441 nan 8.180 nan 0.000 0.519 73 L N 4.063 125.352 121.223 0.110 0.000 2.349 73 L HA 0.558 4.896 4.340 -0.003 0.000 0.278 73 L C -1.401 175.540 176.870 0.117 0.000 0.996 73 L CA -0.579 54.260 54.840 -0.001 0.000 0.825 73 L CB 0.711 42.698 42.059 -0.119 0.000 1.243 73 L HN 0.235 nan 8.230 nan 0.000 0.412 74 L N 6.547 127.822 121.223 0.086 0.000 2.305 74 L HA 0.552 4.890 4.340 -0.003 0.000 0.284 74 L C -0.680 176.252 176.870 0.105 0.000 1.013 74 L CA -0.513 54.400 54.840 0.121 0.000 0.819 74 L CB 1.704 43.854 42.059 0.151 0.000 1.227 74 L HN 0.305 nan 8.230 nan 0.000 0.417 75 V N 5.909 125.900 119.914 0.128 0.000 2.378 75 V HA 0.406 4.524 4.120 -0.003 0.000 0.288 75 V C -2.056 174.113 176.094 0.125 0.000 1.016 75 V CA -1.567 60.809 62.300 0.126 0.000 0.840 75 V CB 1.859 33.792 31.823 0.184 0.000 0.994 75 V HN 0.578 nan 8.190 nan 0.000 0.431 76 P HA 0.194 nan 4.420 nan 0.000 0.275 76 P C -0.697 176.649 177.300 0.076 0.000 1.227 76 P CA -0.453 62.700 63.100 0.089 0.000 0.781 76 P CB 0.863 32.617 31.700 0.089 0.000 0.906 77 K N 3.418 123.854 120.400 0.060 0.000 2.171 77 K HA 0.326 4.644 4.320 -0.003 0.000 0.274 77 K C -0.068 176.554 176.600 0.037 0.000 1.110 77 K CA -0.035 56.283 56.287 0.051 0.000 0.952 77 K CB -0.288 32.236 32.500 0.039 0.000 1.309 77 K HN 0.450 nan 8.250 nan 0.000 0.414 78 L N 0.643 121.888 121.223 0.037 0.000 2.333 78 L HA 0.180 4.518 4.340 -0.003 0.000 0.263 78 L C 1.401 178.281 176.870 0.017 0.000 1.014 78 L CA -0.734 54.120 54.840 0.022 0.000 0.820 78 L CB 2.045 44.115 42.059 0.018 0.000 1.352 78 L HN 0.288 nan 8.230 nan 0.000 0.421 79 E N -0.729 119.475 120.200 0.008 0.000 2.152 79 E HA -0.115 4.233 4.350 -0.003 0.000 0.192 79 E C 0.470 177.068 176.600 -0.003 0.000 0.983 79 E CA 0.436 56.838 56.400 0.003 0.000 0.818 79 E CB 0.010 29.710 29.700 0.000 0.000 0.758 79 E HN 0.597 nan 8.360 nan 0.000 0.467 80 E N 0.384 120.579 120.200 -0.008 0.000 2.502 80 E HA -0.092 4.256 4.350 -0.003 0.000 0.261 80 E C 0.835 177.424 176.600 -0.018 0.000 0.974 80 E CA 0.268 56.656 56.400 -0.019 0.000 0.936 80 E CB 0.689 30.370 29.700 -0.031 0.000 0.926 80 E HN 0.103 nan 8.360 nan 0.000 0.459 81 E N 3.216 123.400 120.200 -0.027 0.000 2.170 81 E HA -0.000 4.348 4.350 -0.003 0.000 0.191 81 E C -0.254 176.322 176.600 -0.041 0.000 0.981 81 E CA 0.784 57.166 56.400 -0.031 0.000 0.830 81 E CB 0.331 30.009 29.700 -0.036 0.000 0.775 81 E HN 0.307 nan 8.360 nan 0.000 0.470 82 K N 0.291 120.662 120.400 -0.049 0.000 2.376 82 K HA 0.519 4.837 4.320 -0.003 0.000 0.257 82 K C -0.690 175.867 176.600 -0.071 0.000 0.939 82 K CA -0.282 55.970 56.287 -0.060 0.000 0.809 82 K CB 1.993 34.449 32.500 -0.073 0.000 1.121 82 K HN 0.086 nan 8.250 nan 0.000 0.425 83 L N 4.036 125.221 121.223 -0.064 0.000 2.333 83 L HA 0.542 4.880 4.340 -0.003 0.000 0.269 83 L C -2.133 174.659 176.870 -0.131 0.000 1.010 83 L CA -2.161 52.623 54.840 -0.094 0.000 0.818 83 L CB 2.260 44.295 42.059 -0.039 0.000 1.306 83 L HN 0.366 nan 8.230 nan 0.000 0.430 84 P HA 0.106 nan 4.420 nan 0.000 0.276 84 P C -1.255 176.027 177.300 -0.030 0.000 1.252 84 P CA -0.486 62.468 63.100 -0.242 0.000 0.802 84 P CB 1.570 32.982 31.700 -0.479 0.000 1.035 85 C N 1.776 121.129 119.300 0.089 0.000 2.535 85 C HA 0.511 4.969 4.460 -0.003 0.000 0.319 85 C C -0.788 174.247 174.990 0.075 0.000 1.171 85 C CA -0.354 58.733 59.018 0.113 0.000 1.394 85 C CB 0.733 28.487 27.740 0.024 0.000 1.990 85 C HN 0.340 nan 8.230 nan 0.000 0.466 86 V N 6.557 126.457 119.914 -0.023 0.000 2.370 86 V HA 0.380 4.498 4.120 -0.003 0.000 0.283 86 V C 0.005 175.998 176.094 -0.168 0.000 1.023 86 V CA -0.392 61.750 62.300 -0.263 0.000 0.857 86 V CB 1.534 32.894 31.823 -0.773 0.000 0.985 86 V HN 0.717 nan 8.190 nan 0.000 0.443 87 V N 5.056 124.844 119.914 -0.210 0.000 2.368 87 V HA 0.289 4.407 4.120 -0.003 0.000 0.266 87 V C 0.099 175.905 176.094 -0.480 0.000 1.045 87 V CA -0.349 61.776 62.300 -0.293 0.000 0.899 87 V CB 1.146 32.747 31.823 -0.369 0.000 1.006 87 V HN 0.941 nan 8.190 nan 0.000 0.470 88 Q N 4.831 124.386 119.800 -0.407 0.000 2.340 88 Q HA 0.451 4.789 4.340 -0.003 0.000 0.259 88 Q C -1.410 174.325 176.000 -0.442 0.000 0.964 88 Q CA -0.212 55.394 55.803 -0.329 0.000 0.900 88 Q CB 0.897 29.554 28.738 -0.134 0.000 1.228 88 Q HN 0.629 nan 8.270 nan 0.000 0.449 89 Y N 2.969 123.299 120.300 0.051 0.000 2.376 89 Y HA 0.546 5.094 4.550 -0.003 0.000 0.325 89 Y C 0.044 176.041 175.900 0.161 0.000 1.199 89 Y CA -0.900 57.249 58.100 0.082 0.000 1.206 89 Y CB 1.032 39.545 38.460 0.088 0.000 1.229 89 Y HN 0.474 nan 8.280 nan 0.000 0.480 90 I N 1.053 121.836 120.570 0.354 0.000 2.562 90 I HA 0.526 4.694 4.170 -0.003 0.000 0.301 90 I C 0.752 177.133 176.117 0.441 0.000 1.003 90 I CA -0.923 60.617 61.300 0.401 0.000 1.127 90 I CB 1.698 39.879 38.000 0.301 0.000 1.304 90 I HN 0.775 nan 8.210 nan 0.000 0.446 91 G N 2.500 111.650 108.800 0.583 0.000 2.634 91 G HA2 0.093 4.051 3.960 -0.003 0.000 0.255 91 G HA3 0.093 4.051 3.960 -0.003 0.000 0.255 91 G C -0.835 174.427 174.900 0.602 0.000 1.205 91 G CA -0.150 45.289 45.100 0.565 0.000 0.884 91 G HN 0.505 nan 8.290 nan 0.000 0.549 92 Y N 0.816 121.337 120.300 0.369 0.000 2.810 92 Y HA -0.069 4.479 4.550 -0.003 0.000 0.332 92 Y C 1.390 177.523 175.900 0.389 0.000 1.243 92 Y CA 1.374 59.650 58.100 0.294 0.000 1.537 92 Y CB 0.312 38.852 38.460 0.135 0.000 1.265 92 Y HN 0.705 nan 8.280 nan 0.000 0.572 93 N N 1.663 120.266 118.700 -0.163 0.000 2.878 93 N HA -0.168 4.570 4.740 -0.003 0.000 0.247 93 N C -0.250 175.103 175.510 -0.263 0.000 1.021 93 N CA 1.134 54.115 53.050 -0.115 0.000 0.873 93 N CB -1.254 37.334 38.487 0.167 0.000 1.128 93 N HN 0.845 nan 8.380 nan 0.000 0.571 94 G N -1.837 106.763 108.800 -0.334 0.000 2.509 94 G HA2 0.801 4.759 3.960 -0.003 0.000 0.328 94 G HA3 0.801 4.759 3.960 -0.003 0.000 0.328 94 G C 0.297 174.959 174.900 -0.396 0.000 1.194 94 G CA 0.117 44.725 45.100 -0.821 0.000 0.967 94 G HN 0.370 nan 8.290 nan 0.000 0.488 95 G N -1.430 107.151 108.800 -0.364 0.000 2.870 95 G HA2 0.461 4.419 3.960 -0.003 0.000 0.299 95 G HA3 0.461 4.419 3.960 -0.003 0.000 0.299 95 G C 0.727 175.606 174.900 -0.035 0.000 1.324 95 G CA -0.120 44.873 45.100 -0.179 0.000 0.808 95 G HN 0.751 nan 8.290 nan 0.000 0.535 96 R N -0.596 119.871 120.500 -0.056 0.000 2.237 96 R HA 0.297 4.635 4.340 -0.003 0.000 0.219 96 R C 1.486 178.069 176.300 0.472 0.000 1.080 96 R CA 1.165 57.299 56.100 0.056 0.000 0.995 96 R CB -0.665 29.410 30.300 -0.375 0.000 0.875 96 R HN 1.644 nan 8.270 nan 0.000 0.462 97 G N 0.835 109.758 108.800 0.204 0.000 2.596 97 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.295 97 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.295 97 G C -0.333 174.656 174.900 0.148 0.000 1.240 97 G CA 0.457 45.621 45.100 0.107 0.000 0.985 97 G HN 0.257 nan 8.290 nan 0.000 0.555 98 F N 1.454 121.496 119.950 0.154 0.000 2.432 98 F HA 0.548 5.073 4.527 -0.004 0.000 0.329 98 F C -0.902 174.641 175.800 -0.429 0.000 1.076 98 F CA -1.562 56.337 58.000 -0.170 0.000 1.018 98 F CB 1.606 40.297 39.000 -0.516 0.000 1.201 98 F HN 0.143 nan 8.300 nan 0.000 0.489 99 P HA -0.214 nan 4.420 nan 0.000 0.216 99 P C 1.277 178.529 177.300 -0.081 0.000 1.150 99 P CA 1.789 64.532 63.100 -0.594 0.000 0.843 99 P CB -0.340 30.967 31.700 -0.655 0.000 0.787 100 H N -1.909 117.149 119.070 -0.021 0.000 2.563 100 H HA 0.057 4.611 4.556 -0.003 0.000 0.272 100 H C 0.485 175.794 175.328 -0.033 0.000 1.005 100 H CA 0.545 56.586 56.048 -0.013 0.000 1.171 100 H CB -0.682 29.046 29.762 -0.057 0.000 1.351 100 H HN 0.135 nan 8.280 nan 0.000 0.602 101 D N 0.317 120.546 120.400 -0.285 0.000 2.355 101 D HA -0.048 4.589 4.640 -0.003 0.000 0.218 101 D C -0.112 175.734 176.300 -0.756 0.000 1.004 101 D CA 0.413 54.105 54.000 -0.513 0.000 0.880 101 D CB -0.102 40.294 40.800 -0.674 0.000 0.911 101 D HN 0.597 nan 8.370 nan 0.000 0.528 102 W N 0.576 121.934 121.300 0.097 0.000 1.433 102 W HA 0.340 4.998 4.660 -0.004 0.000 0.307 102 W C 0.990 177.607 176.519 0.162 0.000 0.846 102 W CA -0.356 57.081 57.345 0.154 0.000 2.535 102 W CB -0.321 29.241 29.460 0.170 0.000 1.570 102 W HN -0.205 nan 8.180 nan 0.000 0.544 103 L N 0.159 121.522 121.223 0.233 0.000 2.554 103 L HA 0.015 4.353 4.340 -0.003 0.000 0.226 103 L C 2.221 179.182 176.870 0.153 0.000 1.137 103 L CA 0.514 55.461 54.840 0.178 0.000 0.863 103 L CB -0.381 41.741 42.059 0.104 0.000 0.985 103 L HN 0.175 nan 8.230 nan 0.000 0.451 104 F N 0.476 120.441 119.950 0.024 0.000 2.031 104 F HA -0.234 4.291 4.527 -0.003 0.000 0.295 104 F C 2.042 177.758 175.800 -0.140 0.000 1.133 104 F CA 1.784 59.698 58.000 -0.144 0.000 1.188 104 F CB -0.366 38.436 39.000 -0.330 0.000 0.974 104 F HN -0.041 nan 8.300 nan 0.000 0.473 105 W N 0.632 122.068 121.300 0.226 0.000 2.355 105 W HA -0.101 4.557 4.660 -0.004 0.000 0.309 105 W C -0.410 176.171 176.519 0.104 0.000 1.206 105 W CA 1.091 58.493 57.345 0.096 0.000 1.284 105 W CB -2.082 27.476 29.460 0.163 0.000 1.145 105 W HN 0.075 nan 8.180 nan 0.000 0.502 106 P HA -0.190 nan 4.420 nan 0.000 0.216 106 P C 1.510 178.881 177.300 0.119 0.000 1.150 106 P CA 2.358 65.594 63.100 0.226 0.000 0.843 106 P CB -0.181 31.630 31.700 0.186 0.000 0.787 107 S N -1.429 114.281 115.700 0.017 0.000 2.423 107 S HA -0.035 4.433 4.470 -0.003 0.000 0.231 107 S C 1.533 176.080 174.600 -0.088 0.000 1.014 107 S CA 0.999 59.162 58.200 -0.061 0.000 0.965 107 S CB -0.609 62.513 63.200 -0.130 0.000 0.785 107 S HN 0.114 nan 8.310 nan 0.000 0.495 108 M N 0.293 119.830 119.600 -0.104 0.000 2.563 108 M HA 0.226 4.704 4.480 -0.003 0.000 0.231 108 M C 1.467 177.929 176.300 0.269 0.000 1.136 108 M CA 0.370 55.679 55.300 0.014 0.000 1.026 108 M CB -0.858 31.676 32.600 -0.109 0.000 1.597 108 M HN 0.438 nan 8.290 nan 0.000 0.495 109 G N 0.456 109.383 108.800 0.212 0.000 2.132 109 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.234 109 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.234 109 G C -0.509 174.453 174.900 0.102 0.000 0.989 109 G CA -0.325 44.851 45.100 0.126 0.000 0.676 109 G HN 0.439 nan 8.290 nan 0.000 0.522 110 Y N -0.078 120.323 120.300 0.169 0.000 2.360 110 Y HA 0.653 5.201 4.550 -0.003 0.000 0.337 110 Y C 1.278 177.261 175.900 0.139 0.000 1.039 110 Y CA -1.336 56.863 58.100 0.165 0.000 1.109 110 Y CB 0.979 39.584 38.460 0.242 0.000 1.201 110 Y HN 0.151 nan 8.280 nan 0.000 0.458 111 I N 2.723 123.420 120.570 0.212 0.000 2.710 111 I HA -0.050 4.118 4.170 -0.003 0.000 0.286 111 I C -0.055 176.170 176.117 0.179 0.000 1.181 111 I CA 0.368 61.755 61.300 0.145 0.000 1.430 111 I CB 0.248 38.282 38.000 0.057 0.000 1.367 111 I HN 0.535 nan 8.210 nan 0.000 0.577 112 C N 7.786 127.182 119.300 0.160 0.000 2.322 112 C HA 0.434 4.892 4.460 -0.003 0.000 0.324 112 C C -0.392 174.658 174.990 0.100 0.000 1.249 112 C CA -0.698 58.415 59.018 0.158 0.000 1.453 112 C CB 0.018 27.916 27.740 0.262 0.000 2.145 112 C HN 0.623 nan 8.230 nan 0.000 0.466 113 F N 6.657 126.557 119.950 -0.084 0.000 2.334 113 F HA 0.577 5.102 4.527 -0.004 0.000 0.367 113 F C -0.169 175.497 175.800 -0.222 0.000 1.115 113 F CA -0.388 57.538 58.000 -0.123 0.000 1.116 113 F CB 1.051 39.961 39.000 -0.149 0.000 1.230 113 F HN 0.392 nan 8.300 nan 0.000 0.484 114 V N 8.035 127.753 119.914 -0.327 0.000 2.364 114 V HA 0.207 4.325 4.120 -0.003 0.000 0.272 114 V C 0.321 176.192 176.094 -0.371 0.000 1.036 114 V CA -0.584 61.435 62.300 -0.468 0.000 0.880 114 V CB 1.165 32.489 31.823 -0.832 0.000 0.991 114 V HN 0.785 nan 8.190 nan 0.000 0.460 115 M N 4.156 123.677 119.600 -0.133 0.000 2.120 115 M HA 0.306 4.784 4.480 -0.003 0.000 0.354 115 M C -0.054 176.235 176.300 -0.019 0.000 1.287 115 M CA -0.440 54.910 55.300 0.084 0.000 1.103 115 M CB 0.633 33.441 32.600 0.347 0.000 1.623 115 M HN 0.652 nan 8.290 nan 0.000 0.471 116 D N 3.247 123.592 120.400 -0.091 0.000 2.443 116 D HA 0.079 4.717 4.640 -0.003 0.000 0.239 116 D C -0.717 175.560 176.300 -0.038 0.000 1.136 116 D CA 0.619 54.543 54.000 -0.127 0.000 0.879 116 D CB 0.956 41.623 40.800 -0.223 0.000 1.195 116 D HN 0.529 nan 8.370 nan 0.000 0.443 117 T N 3.708 118.227 114.554 -0.059 0.000 2.743 117 T HA 0.246 4.594 4.350 -0.003 0.000 0.292 117 T C -0.099 174.533 174.700 -0.113 0.000 0.972 117 T CA -0.771 61.300 62.100 -0.048 0.000 0.967 117 T CB 0.376 69.225 68.868 -0.032 0.000 0.926 117 T HN 0.312 nan 8.240 nan 0.000 0.459 118 R N 2.240 122.683 120.500 -0.095 0.000 2.485 118 R HA 0.303 4.641 4.340 -0.003 0.000 0.304 118 R C 1.203 177.464 176.300 -0.066 0.000 0.934 118 R CA 0.593 56.639 56.100 -0.091 0.000 1.102 118 R CB -0.694 29.558 30.300 -0.080 0.000 0.906 118 R HN 0.862 nan 8.270 nan 0.000 0.407 119 G N 1.483 110.217 108.800 -0.109 0.000 2.179 119 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.260 119 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.260 119 G C 0.337 175.173 174.900 -0.107 0.000 0.977 119 G CA 0.653 45.718 45.100 -0.058 0.000 0.641 119 G HN 0.698 nan 8.290 nan 0.000 0.533 120 Q N -1.003 118.602 119.800 -0.325 0.000 3.050 120 Q HA 0.475 4.813 4.340 -0.003 0.000 0.256 120 Q C 1.793 177.662 176.000 -0.219 0.000 1.161 120 Q CA -0.102 55.448 55.803 -0.421 0.000 0.329 120 Q CB -0.287 28.048 28.738 -0.672 0.000 5.721 120 Q HN 1.344 nan 8.270 nan 0.000 0.326 121 G N 0.540 109.188 108.800 -0.254 0.000 2.283 121 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.280 121 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.280 121 G C 0.232 175.026 174.900 -0.177 0.000 1.029 121 G CA 0.733 45.696 45.100 -0.228 0.000 0.840 121 G HN 0.305 nan 8.290 nan 0.000 0.505 122 S N -1.930 113.684 115.700 -0.143 0.000 2.817 122 S HA 0.401 4.869 4.470 -0.003 0.000 0.262 122 S C 1.836 176.418 174.600 -0.029 0.000 1.051 122 S CA 0.742 58.898 58.200 -0.073 0.000 1.185 122 S CB 0.841 64.020 63.200 -0.035 0.000 1.152 122 S HN 0.989 nan 8.310 nan 0.000 0.653 123 G N 1.267 110.044 108.800 -0.038 0.000 2.692 123 G HA2 0.114 4.072 3.960 -0.003 0.000 0.209 123 G HA3 0.114 4.072 3.960 -0.003 0.000 0.209 123 G C 1.009 176.021 174.900 0.187 0.000 1.166 123 G CA 0.464 45.624 45.100 0.101 0.000 0.844 123 G HN 0.596 nan 8.290 nan 0.000 0.596 124 W N -1.713 119.613 121.300 0.044 0.000 2.413 124 W HA 0.612 5.270 4.660 -0.003 0.000 0.288 124 W C -1.092 175.459 176.519 0.054 0.000 0.958 124 W CA -0.235 57.139 57.345 0.048 0.000 1.333 124 W CB 0.476 29.966 29.460 0.050 0.000 1.002 124 W HN 0.037 nan 8.180 nan 0.000 0.562 125 L N 3.224 124.104 121.223 -0.571 0.000 2.493 125 L HA 0.363 4.701 4.340 -0.003 0.000 0.265 125 L C -0.026 176.642 176.870 -0.337 0.000 0.954 125 L CA -1.291 53.298 54.840 -0.419 0.000 0.844 125 L CB 1.867 43.528 42.059 -0.662 0.000 1.302 125 L HN 0.094 nan 8.230 nan 0.000 0.405 126 K N 2.475 122.765 120.400 -0.183 0.000 2.414 126 K HA 0.627 4.945 4.320 -0.003 0.000 0.272 126 K C 0.044 176.528 176.600 -0.194 0.000 0.993 126 K CA 0.162 56.344 56.287 -0.175 0.000 0.964 126 K CB 0.561 32.968 32.500 -0.154 0.000 0.925 126 K HN 0.677 nan 8.250 nan 0.000 0.487 127 G N 0.702 109.391 108.800 -0.185 0.000 2.630 127 G HA2 0.333 4.291 3.960 -0.003 0.000 0.296 127 G HA3 0.333 4.291 3.960 -0.003 0.000 0.296 127 G C -0.903 173.891 174.900 -0.177 0.000 1.285 127 G CA -0.762 44.225 45.100 -0.188 0.000 0.958 127 G HN 0.722 nan 8.290 nan 0.000 0.479 128 D N -0.361 119.921 120.400 -0.197 0.000 2.539 128 D HA 0.130 4.768 4.640 -0.003 0.000 0.232 128 D C 0.029 176.221 176.300 -0.178 0.000 1.256 128 D CA 0.324 54.214 54.000 -0.184 0.000 0.810 128 D CB 1.260 41.932 40.800 -0.214 0.000 1.090 128 D HN 0.242 nan 8.370 nan 0.000 0.519 129 T N 3.357 117.802 114.554 -0.181 0.000 2.779 129 T HA 0.386 4.734 4.350 -0.003 0.000 0.280 129 T C -2.476 172.111 174.700 -0.188 0.000 0.987 129 T CA -1.278 60.720 62.100 -0.170 0.000 0.966 129 T CB 2.742 71.513 68.868 -0.161 0.000 0.933 129 T HN -0.080 nan 8.240 nan 0.000 0.442 130 P HA 0.354 nan 4.420 nan 0.000 0.278 130 P C -0.668 176.367 177.300 -0.441 0.000 1.258 130 P CA -0.477 62.391 63.100 -0.387 0.000 0.811 130 P CB 0.892 32.243 31.700 -0.582 0.000 1.063 131 D N -0.228 119.968 120.400 -0.340 0.000 2.294 131 D HA 0.291 4.929 4.640 -0.003 0.000 0.250 131 D C -1.219 174.852 176.300 -0.382 0.000 1.058 131 D CA -0.144 53.734 54.000 -0.204 0.000 0.950 131 D CB 0.297 41.102 40.800 0.009 0.000 1.158 131 D HN 0.207 nan 8.370 nan 0.000 0.453 132 Y N 1.247 121.527 120.300 -0.033 0.000 2.445 132 Y HA 0.321 4.869 4.550 -0.003 0.000 0.332 132 Y C -1.998 173.893 175.900 -0.015 0.000 1.037 132 Y CA -2.114 55.972 58.100 -0.023 0.000 1.296 132 Y CB 1.239 39.686 38.460 -0.023 0.000 1.099 132 Y HN 0.166 nan 8.280 nan 0.000 0.496 133 P HA 0.038 nan 4.420 nan 0.000 0.272 133 P C -0.202 177.142 177.300 0.073 0.000 1.223 133 P CA -0.216 62.916 63.100 0.055 0.000 0.784 133 P CB 1.255 32.968 31.700 0.022 0.000 0.923 134 E N 1.683 121.919 120.200 0.059 0.000 1.858 134 E HA 0.162 4.510 4.350 -0.003 0.000 0.278 134 E C 1.427 178.054 176.600 0.046 0.000 1.172 134 E CA 0.546 56.987 56.400 0.068 0.000 1.127 134 E CB -0.963 28.780 29.700 0.072 0.000 1.084 134 E HN 0.751 nan 8.360 nan 0.000 0.455 135 G N 4.829 113.655 108.800 0.044 0.000 2.574 135 G HA2 -0.294 3.663 3.960 -0.003 0.000 0.301 135 G HA3 -0.294 3.663 3.960 -0.003 0.000 0.301 135 G C -1.848 173.065 174.900 0.022 0.000 1.166 135 G CA -0.210 44.909 45.100 0.031 0.000 0.971 135 G HN 0.502 nan 8.290 nan 0.000 0.542 136 P HA 0.510 nan 4.420 nan 0.000 0.276 136 P C -0.368 176.938 177.300 0.009 0.000 1.230 136 P CA -0.210 62.897 63.100 0.012 0.000 0.776 136 P CB 1.368 33.076 31.700 0.013 0.000 0.888 137 V N 3.878 123.793 119.914 0.002 0.000 2.304 137 V HA 0.077 4.195 4.120 -0.003 0.000 0.262 137 V C 0.505 176.601 176.094 0.004 0.000 1.061 137 V CA -0.423 61.874 62.300 -0.005 0.000 0.872 137 V CB -0.074 31.737 31.823 -0.021 0.000 1.077 137 V HN 0.502 nan 8.190 nan 0.000 0.480 138 D N 5.883 126.292 120.400 0.014 0.000 2.390 138 D HA 0.156 4.793 4.640 -0.003 0.000 0.236 138 D C -2.069 174.265 176.300 0.056 0.000 1.189 138 D CA -0.936 53.083 54.000 0.032 0.000 0.887 138 D CB 0.346 41.168 40.800 0.036 0.000 1.198 138 D HN 0.306 nan 8.370 nan 0.000 0.444 139 P HA 0.002 nan 4.420 nan 0.000 0.261 139 P C -0.640 176.809 177.300 0.248 0.000 1.173 139 P CA 0.486 63.664 63.100 0.131 0.000 0.760 139 P CB 0.213 31.998 31.700 0.142 0.000 0.783 140 Q N 1.597 121.545 119.800 0.247 0.000 2.511 140 Q HA 0.445 4.783 4.340 -0.003 0.000 0.289 140 Q C -1.519 174.674 176.000 0.322 0.000 1.021 140 Q CA -1.110 54.899 55.803 0.343 0.000 0.785 140 Q CB 0.886 29.691 28.738 0.112 0.000 1.472 140 Q HN 0.271 nan 8.270 nan 0.000 0.411 141 Y N 1.516 122.001 120.300 0.308 0.000 2.304 141 Y HA 0.349 4.897 4.550 -0.003 0.000 0.327 141 Y C -2.179 173.765 175.900 0.073 0.000 1.209 141 Y CA -1.710 56.509 58.100 0.199 0.000 1.299 141 Y CB 1.062 39.681 38.460 0.265 0.000 1.249 141 Y HN 0.524 nan 8.280 nan 0.000 0.519 142 P HA 0.142 nan 4.420 nan 0.000 0.259 142 P C -0.171 177.065 177.300 -0.106 0.000 1.163 142 P CA 1.837 64.736 63.100 -0.335 0.000 0.760 142 P CB 0.020 31.450 31.700 -0.450 0.000 0.762 143 G N 2.036 110.679 108.800 -0.263 0.000 2.318 143 G HA2 -0.109 3.849 3.960 -0.003 0.000 0.367 143 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.367 143 G C -0.269 174.219 174.900 -0.687 0.000 1.260 143 G CA -0.715 44.202 45.100 -0.305 0.000 1.055 143 G HN 0.275 nan 8.290 nan 0.000 0.484 144 F N 0.047 120.000 119.950 0.005 0.000 2.717 144 F HA 0.322 4.847 4.527 -0.004 0.000 0.297 144 F C 2.770 178.515 175.800 -0.091 0.000 1.113 144 F CA 0.279 58.077 58.000 -0.338 0.000 1.319 144 F CB 0.090 38.645 39.000 -0.743 0.000 1.097 144 F HN 0.185 nan 8.300 nan 0.000 0.595 145 M N 0.054 119.864 119.600 0.351 0.000 2.296 145 M HA -0.058 4.420 4.480 -0.003 0.000 0.265 145 M C 1.841 178.301 176.300 0.268 0.000 1.064 145 M CA 1.638 57.183 55.300 0.408 0.000 1.109 145 M CB -1.705 31.120 32.600 0.374 0.000 1.396 145 M HN 0.236 nan 8.290 nan 0.000 0.430 146 T N -3.431 111.175 114.554 0.087 0.000 3.085 146 T HA 0.202 4.550 4.350 -0.003 0.000 0.264 146 T C 0.747 175.389 174.700 -0.095 0.000 1.019 146 T CA -0.451 61.569 62.100 -0.132 0.000 0.910 146 T CB 0.120 68.779 68.868 -0.349 0.000 1.059 146 T HN 0.232 nan 8.240 nan 0.000 0.542 147 R N 1.541 122.009 120.500 -0.053 0.000 2.402 147 R HA 0.394 4.732 4.340 -0.003 0.000 0.331 147 R C 1.254 177.554 176.300 -0.000 0.000 1.040 147 R CA 1.147 57.192 56.100 -0.091 0.000 0.980 147 R CB -0.848 29.322 30.300 -0.217 0.000 0.967 147 R HN 0.533 nan 8.270 nan 0.000 0.440 148 G N 4.358 113.166 108.800 0.015 0.000 2.143 148 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.248 148 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.248 148 G C 0.505 175.456 174.900 0.086 0.000 0.991 148 G CA 0.216 45.346 45.100 0.050 0.000 0.689 148 G HN 0.727 nan 8.290 nan 0.000 0.522 149 I N -0.024 120.535 120.570 -0.018 0.000 2.916 149 I HA 0.048 4.216 4.170 -0.003 0.000 0.267 149 I C 2.211 178.170 176.117 -0.263 0.000 1.263 149 I CA 0.818 61.951 61.300 -0.279 0.000 1.471 149 I CB 0.023 37.707 38.000 -0.527 0.000 1.089 149 I HN 0.370 nan 8.210 nan 0.000 0.468 150 L N -0.128 121.017 121.223 -0.130 0.000 2.599 150 L HA 0.086 4.424 4.340 -0.003 0.000 0.230 150 L C -0.062 176.776 176.870 -0.054 0.000 1.141 150 L CA 0.270 55.067 54.840 -0.071 0.000 0.877 150 L CB -0.326 41.724 42.059 -0.014 0.000 1.009 150 L HN 0.203 nan 8.230 nan 0.000 0.447 151 D N -1.185 119.180 120.400 -0.058 0.000 2.931 151 D HA 0.160 4.798 4.640 -0.003 0.000 0.215 151 D C -2.179 174.098 176.300 -0.039 0.000 1.297 151 D CA -1.499 52.474 54.000 -0.046 0.000 0.892 151 D CB 2.248 43.039 40.800 -0.014 0.000 1.642 151 D HN -0.343 nan 8.370 nan 0.000 0.560 152 P HA -0.110 nan 4.420 nan 0.000 0.218 152 P C 1.291 178.691 177.300 0.166 0.000 1.148 152 P CA 0.745 63.803 63.100 -0.071 0.000 0.822 152 P CB 0.580 31.736 31.700 -0.905 0.000 0.784 153 R N 0.041 120.608 120.500 0.113 0.000 2.105 153 R HA -0.089 4.249 4.340 -0.003 0.000 0.239 153 R C 2.178 178.552 176.300 0.123 0.000 1.135 153 R CA 2.260 58.467 56.100 0.177 0.000 0.967 153 R CB -1.449 28.910 30.300 0.098 0.000 0.861 153 R HN 0.331 nan 8.270 nan 0.000 0.442 154 T N -3.671 110.933 114.554 0.082 0.000 3.086 154 T HA 0.073 4.421 4.350 -0.003 0.000 0.250 154 T C 0.295 175.016 174.700 0.035 0.000 1.074 154 T CA -0.369 61.758 62.100 0.045 0.000 0.988 154 T CB -0.199 68.690 68.868 0.034 0.000 0.988 154 T HN 0.038 nan 8.240 nan 0.000 0.530 155 Y N 2.195 122.423 120.300 -0.120 0.000 2.511 155 Y HA 0.216 4.764 4.550 -0.003 0.000 0.332 155 Y C 1.341 177.072 175.900 -0.282 0.000 1.177 155 Y CA -2.095 55.857 58.100 -0.246 0.000 1.422 155 Y CB 0.301 38.477 38.460 -0.473 0.000 1.271 155 Y HN 0.187 nan 8.280 nan 0.000 0.550 156 Y N 4.711 124.482 120.300 -0.882 0.000 2.102 156 Y HA -0.362 4.186 4.550 -0.004 0.000 0.280 156 Y C 1.322 176.692 175.900 -0.884 0.000 1.178 156 Y CA 2.258 59.858 58.100 -0.834 0.000 1.146 156 Y CB -0.638 37.317 38.460 -0.841 0.000 0.968 156 Y HN 0.745 nan 8.280 nan 0.000 0.504 157 Y N 0.148 119.753 120.300 -1.157 0.000 2.571 157 Y HA -0.050 4.498 4.550 -0.003 0.000 0.294 157 Y C 2.647 178.136 175.900 -0.684 0.000 1.141 157 Y CA 1.119 58.593 58.100 -1.044 0.000 1.308 157 Y CB -0.476 37.361 38.460 -1.038 0.000 1.002 157 Y HN 0.113 nan 8.280 nan 0.000 0.551 158 R N 0.598 120.988 120.500 -0.184 0.000 2.081 158 R HA -0.164 4.174 4.340 -0.003 0.000 0.235 158 R C 2.066 178.337 176.300 -0.047 0.000 1.131 158 R CA 1.502 57.767 56.100 0.274 0.000 0.960 158 R CB 0.014 30.442 30.300 0.212 0.000 0.856 158 R HN 0.312 nan 8.270 nan 0.000 0.436 159 R N -0.378 119.816 120.500 -0.509 0.000 2.062 159 R HA -0.042 4.296 4.340 -0.003 0.000 0.229 159 R C 2.348 178.485 176.300 -0.272 0.000 1.128 159 R CA 1.336 57.048 56.100 -0.647 0.000 0.960 159 R CB -0.360 29.453 30.300 -0.813 0.000 0.855 159 R HN 0.077 nan 8.270 nan 0.000 0.432 160 V N 1.115 120.785 119.914 -0.407 0.000 2.255 160 V HA -0.249 3.869 4.120 -0.003 0.000 0.247 160 V C 2.190 178.392 176.094 0.180 0.000 1.051 160 V CA 1.761 63.953 62.300 -0.180 0.000 1.018 160 V CB -0.578 31.088 31.823 -0.262 0.000 0.641 160 V HN 0.133 nan 8.190 nan 0.000 0.445 161 F N 0.940 120.933 119.950 0.071 0.000 2.216 161 F HA -0.128 4.397 4.527 -0.004 0.000 0.300 161 F C 2.613 178.445 175.800 0.054 0.000 1.085 161 F CA 1.561 59.579 58.000 0.029 0.000 1.326 161 F CB -1.925 37.111 39.000 0.060 0.000 1.027 161 F HN 0.179 nan 8.300 nan 0.000 0.497 162 T N -0.511 114.268 114.554 0.374 0.000 2.812 162 T HA -0.132 4.216 4.350 -0.003 0.000 0.264 162 T C 1.475 176.318 174.700 0.238 0.000 1.042 162 T CA 1.397 63.687 62.100 0.315 0.000 1.140 162 T CB -0.293 68.825 68.868 0.417 0.000 0.870 162 T HN 0.091 nan 8.240 nan 0.000 0.445 163 D N 1.767 122.300 120.400 0.222 0.000 2.133 163 D HA -0.079 4.559 4.640 -0.003 0.000 0.195 163 D C 2.305 178.808 176.300 0.339 0.000 0.997 163 D CA 1.385 55.544 54.000 0.266 0.000 0.840 163 D CB -0.472 40.437 40.800 0.181 0.000 0.947 163 D HN 0.432 nan 8.370 nan 0.000 0.452 164 A N 0.426 123.372 122.820 0.211 0.000 1.930 164 A HA -0.082 4.236 4.320 -0.003 0.000 0.217 164 A C 2.512 180.145 177.584 0.083 0.000 1.175 164 A CA 0.912 53.033 52.037 0.141 0.000 0.627 164 A CB -0.546 18.280 19.000 -0.289 0.000 0.815 164 A HN 0.150 nan 8.150 nan 0.000 0.443 165 V N 0.336 120.271 119.914 0.035 0.000 2.427 165 V HA -0.196 3.922 4.120 -0.003 0.000 0.248 165 V C 2.607 178.705 176.094 0.007 0.000 1.051 165 V CA 1.828 64.129 62.300 0.002 0.000 1.048 165 V CB -0.739 31.085 31.823 0.002 0.000 0.666 165 V HN 0.469 nan 8.190 nan 0.000 0.456 166 R N 0.303 120.847 120.500 0.074 0.000 2.148 166 R HA 0.032 4.370 4.340 -0.003 0.000 0.223 166 R C 2.360 178.527 176.300 -0.221 0.000 1.088 166 R CA 1.253 57.387 56.100 0.057 0.000 0.985 166 R CB -0.848 29.606 30.300 0.257 0.000 0.880 166 R HN 0.526 nan 8.270 nan 0.000 0.451 167 A N 1.013 123.641 122.820 -0.322 0.000 1.940 167 A HA -0.121 4.197 4.320 -0.003 0.000 0.219 167 A C 2.400 179.444 177.584 -0.901 0.000 1.176 167 A CA 1.585 53.090 52.037 -0.887 0.000 0.631 167 A CB -0.471 18.333 19.000 -0.326 0.000 0.814 167 A HN 0.101 nan 8.150 nan 0.000 0.446 168 V N 0.210 119.860 119.914 -0.441 0.000 2.427 168 V HA -0.185 3.933 4.120 -0.003 0.000 0.248 168 V C 2.437 178.349 176.094 -0.303 0.000 1.051 168 V CA 1.884 63.974 62.300 -0.351 0.000 1.048 168 V CB -0.779 30.951 31.823 -0.155 0.000 0.666 168 V HN 0.501 nan 8.190 nan 0.000 0.456 169 E N 0.819 120.878 120.200 -0.235 0.000 2.077 169 E HA -0.181 4.167 4.350 -0.003 0.000 0.193 169 E C 2.397 178.896 176.600 -0.169 0.000 0.989 169 E CA 1.554 57.865 56.400 -0.148 0.000 0.800 169 E CB -0.531 29.124 29.700 -0.075 0.000 0.746 169 E HN 0.580 nan 8.360 nan 0.000 0.452 170 A N 1.698 124.319 122.820 -0.332 0.000 1.877 170 A HA -0.088 4.230 4.320 -0.003 0.000 0.216 170 A C 2.467 180.023 177.584 -0.046 0.000 1.186 170 A CA 2.167 54.062 52.037 -0.237 0.000 0.620 170 A CB -0.678 17.994 19.000 -0.546 0.000 0.822 170 A HN 0.273 nan 8.150 nan 0.000 0.443 171 A N -0.007 122.529 122.820 -0.473 0.000 1.883 171 A HA 0.096 4.414 4.320 -0.003 0.000 0.217 171 A C 2.531 180.102 177.584 -0.022 0.000 1.186 171 A CA 2.379 54.291 52.037 -0.208 0.000 0.624 171 A CB -1.201 17.525 19.000 -0.458 0.000 0.822 171 A HN 1.206 nan 8.150 nan 0.000 0.444 172 A N 0.207 122.976 122.820 -0.086 0.000 1.986 172 A HA -0.135 4.183 4.320 -0.003 0.000 0.220 172 A C 2.419 180.009 177.584 0.010 0.000 1.171 172 A CA 2.414 54.427 52.037 -0.039 0.000 0.640 172 A CB -0.938 18.026 19.000 -0.060 0.000 0.811 172 A HN 1.143 nan 8.150 nan 0.000 0.451 173 S N -1.827 113.914 115.700 0.069 0.000 2.522 173 S HA 0.079 4.547 4.470 -0.003 0.000 0.227 173 S C 0.439 175.092 174.600 0.088 0.000 0.986 173 S CA -0.205 58.059 58.200 0.106 0.000 0.929 173 S CB -0.520 62.792 63.200 0.187 0.000 0.769 173 S HN 0.328 nan 8.310 nan 0.000 0.529 174 F N 3.635 123.498 119.950 -0.145 0.000 2.495 174 F HA 0.390 4.915 4.527 -0.003 0.000 0.365 174 F C -1.761 173.888 175.800 -0.252 0.000 1.090 174 F CA -2.360 55.391 58.000 -0.415 0.000 1.235 174 F CB 1.053 39.645 39.000 -0.680 0.000 1.119 174 F HN -0.025 nan 8.300 nan 0.000 0.562 175 P HA -0.190 nan 4.420 nan 0.000 0.218 175 P C 0.643 177.746 177.300 -0.328 0.000 1.148 175 P CA 1.664 64.475 63.100 -0.482 0.000 0.822 175 P CB 0.073 31.451 31.700 -0.536 0.000 0.784 176 Q N -1.074 118.519 119.800 -0.345 0.000 2.444 176 Q HA 0.065 4.403 4.340 -0.003 0.000 0.206 176 Q C 0.108 176.117 176.000 0.015 0.000 0.948 176 Q CA 0.112 55.868 55.803 -0.077 0.000 0.946 176 Q CB -0.004 28.768 28.738 0.057 0.000 1.027 176 Q HN 0.110 nan 8.270 nan 0.000 0.513 177 V N 2.594 122.533 119.914 0.041 0.000 2.508 177 V HA -0.008 4.110 4.120 -0.003 0.000 0.281 177 V C 0.039 176.106 176.094 -0.045 0.000 1.041 177 V CA -0.365 61.948 62.300 0.021 0.000 1.016 177 V CB 0.951 32.800 31.823 0.043 0.000 0.984 177 V HN 0.125 nan 8.190 nan 0.000 0.478 178 D N 4.279 124.633 120.400 -0.077 0.000 2.338 178 D HA 0.100 4.738 4.640 -0.003 0.000 0.255 178 D C 1.011 177.238 176.300 -0.121 0.000 1.237 178 D CA 0.170 54.103 54.000 -0.112 0.000 0.883 178 D CB 1.213 41.918 40.800 -0.158 0.000 1.087 178 D HN 0.587 nan 8.370 nan 0.000 0.485 179 Q N 2.190 121.932 119.800 -0.097 0.000 2.436 179 Q HA -0.067 4.271 4.340 -0.003 0.000 0.209 179 Q C 0.664 176.606 176.000 -0.096 0.000 0.965 179 Q CA 0.597 56.350 55.803 -0.084 0.000 0.910 179 Q CB 0.498 29.199 28.738 -0.060 0.000 0.980 179 Q HN 0.508 nan 8.270 nan 0.000 0.491 180 E N 0.353 120.474 120.200 -0.132 0.000 2.478 180 E HA 0.009 4.357 4.350 -0.003 0.000 0.194 180 E C 0.341 176.763 176.600 -0.296 0.000 1.045 180 E CA 0.440 56.751 56.400 -0.148 0.000 0.868 180 E CB 0.368 29.988 29.700 -0.133 0.000 0.885 180 E HN 0.216 nan 8.360 nan 0.000 0.505 181 R N 0.487 120.750 120.500 -0.395 0.000 2.795 181 R HA 0.385 4.723 4.340 -0.003 0.000 0.320 181 R C -0.246 175.896 176.300 -0.263 0.000 1.223 181 R CA -0.138 55.513 56.100 -0.748 0.000 1.305 181 R CB 0.614 30.297 30.300 -1.029 0.000 1.318 181 R HN -0.040 nan 8.270 nan 0.000 0.636 182 I N 1.596 122.117 120.570 -0.082 0.000 2.315 182 I HA 0.235 4.402 4.170 -0.003 0.000 0.291 182 I C -0.045 176.123 176.117 0.085 0.000 1.006 182 I CA -0.784 60.513 61.300 -0.005 0.000 1.265 182 I CB 1.647 39.625 38.000 -0.038 0.000 1.387 182 I HN -0.140 nan 8.210 nan 0.000 0.475 183 V N 7.316 127.269 119.914 0.064 0.000 2.513 183 V HA 0.457 4.574 4.120 -0.003 0.000 0.299 183 V C 0.050 176.107 176.094 -0.062 0.000 1.035 183 V CA -0.719 61.605 62.300 0.040 0.000 0.889 183 V CB 1.900 33.712 31.823 -0.018 0.000 0.988 183 V HN 0.532 nan 8.190 nan 0.000 0.440 184 I N 1.829 122.384 120.570 -0.026 0.000 2.377 184 I HA 0.975 5.143 4.170 -0.003 0.000 0.293 184 I C -0.108 175.997 176.117 -0.020 0.000 0.987 184 I CA -0.498 60.796 61.300 -0.010 0.000 1.185 184 I CB 1.674 39.745 38.000 0.118 0.000 1.341 184 I HN 0.629 nan 8.210 nan 0.000 0.455 185 A N 4.137 126.940 122.820 -0.029 0.000 2.486 185 A HA 0.991 5.309 4.320 -0.003 0.000 0.300 185 A C -0.385 177.264 177.584 0.109 0.000 1.048 185 A CA -0.283 51.748 52.037 -0.011 0.000 0.696 185 A CB 1.709 20.660 19.000 -0.082 0.000 1.278 185 A HN 1.250 nan 8.150 nan 0.000 0.405 186 G N -0.420 108.446 108.800 0.109 0.000 2.579 186 G HA2 0.691 4.649 3.960 -0.003 0.000 0.292 186 G HA3 0.691 4.649 3.960 -0.003 0.000 0.292 186 G C -0.432 174.527 174.900 0.099 0.000 1.484 186 G CA 0.283 45.484 45.100 0.168 0.000 0.813 186 G HN 1.468 nan 8.290 nan 0.000 0.515 190 G N 0.649 109.652 108.800 0.338 0.000 2.450 190 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.220 190 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.220 190 G C 1.102 176.123 174.900 0.201 0.000 1.130 190 G CA 1.170 46.453 45.100 0.306 0.000 0.760 190 G HN 0.467 nan 8.290 nan 0.000 0.557 191 G N 0.567 109.461 108.800 0.157 0.000 2.403 191 G HA2 0.127 4.085 3.960 -0.003 0.000 0.216 191 G HA3 0.127 4.085 3.960 -0.003 0.000 0.216 191 G C 1.730 176.642 174.900 0.020 0.000 1.154 191 G CA 1.245 46.378 45.100 0.056 0.000 0.784 191 G HN 0.550 nan 8.290 nan 0.000 0.538 192 G N 0.999 109.853 108.800 0.091 0.000 2.408 192 G HA2 -0.107 3.851 3.960 -0.003 0.000 0.217 192 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.217 192 G C 1.754 176.545 174.900 -0.181 0.000 1.150 192 G CA 0.680 45.799 45.100 0.032 0.000 0.776 192 G HN 0.424 nan 8.290 nan 0.000 0.542 193 I N 1.458 121.945 120.570 -0.138 0.000 2.179 193 I HA -0.200 3.968 4.170 -0.003 0.000 0.242 193 I C 3.298 179.031 176.117 -0.640 0.000 1.088 193 I CA 1.113 62.152 61.300 -0.435 0.000 1.357 193 I CB -0.218 37.631 38.000 -0.253 0.000 1.051 193 I HN 0.235 nan 8.210 nan 0.000 0.409 194 A N 0.448 123.051 122.820 -0.362 0.000 1.933 194 A HA -0.213 4.105 4.320 -0.003 0.000 0.218 194 A C 2.231 179.671 177.584 -0.241 0.000 1.175 194 A CA 1.473 53.385 52.037 -0.208 0.000 0.628 194 A CB -0.755 18.270 19.000 0.041 0.000 0.814 194 A HN 0.368 nan 8.150 nan 0.000 0.444 195 L N -0.294 120.786 121.223 -0.238 0.000 2.046 195 L HA -0.059 4.279 4.340 -0.003 0.000 0.208 195 L C 2.731 179.401 176.870 -0.334 0.000 1.077 195 L CA 2.004 56.758 54.840 -0.143 0.000 0.747 195 L CB -1.020 41.035 42.059 -0.008 0.000 0.896 195 L HN 0.369 nan 8.230 nan 0.000 0.432 196 A N -1.254 121.082 122.820 -0.806 0.000 1.877 196 A HA -0.162 4.156 4.320 -0.003 0.000 0.216 196 A C 2.238 179.246 177.584 -0.959 0.000 1.186 196 A CA 2.048 53.140 52.037 -1.575 0.000 0.620 196 A CB -1.040 16.570 19.000 -2.318 0.000 0.822 196 A HN 0.281 nan 8.150 nan 0.000 0.443 197 V N 1.149 120.669 119.914 -0.657 0.000 2.626 197 V HA -0.212 3.906 4.120 -0.003 0.000 0.252 197 V C 2.865 178.834 176.094 -0.208 0.000 1.067 197 V CA 2.119 64.190 62.300 -0.382 0.000 1.081 197 V CB -0.951 30.701 31.823 -0.286 0.000 0.686 197 V HN 0.813 nan 8.190 nan 0.000 0.468 198 S N 0.997 116.605 115.700 -0.154 0.000 2.447 198 S HA -0.065 4.403 4.470 -0.003 0.000 0.233 198 S C 1.904 176.497 174.600 -0.011 0.000 1.006 198 S CA 1.227 59.419 58.200 -0.014 0.000 0.957 198 S CB -0.254 63.015 63.200 0.116 0.000 0.773 198 S HN 0.574 nan 8.310 nan 0.000 0.507 199 A N 0.945 123.727 122.820 -0.064 0.000 1.997 199 A HA 0.505 4.823 4.320 -0.003 0.000 0.212 199 A C 2.086 179.661 177.584 -0.015 0.000 1.178 199 A CA 0.334 52.377 52.037 0.010 0.000 0.698 199 A CB -0.284 18.819 19.000 0.172 0.000 0.842 199 A HN 0.502 nan 8.150 nan 0.000 0.458 200 L N -1.109 120.042 121.223 -0.120 0.000 2.408 200 L HA 0.160 4.498 4.340 -0.003 0.000 0.215 200 L C 1.248 178.089 176.870 -0.049 0.000 1.081 200 L CA 0.177 54.960 54.840 -0.095 0.000 0.840 200 L CB 0.136 42.060 42.059 -0.226 0.000 1.002 200 L HN 0.289 nan 8.230 nan 0.000 0.468 201 S N -0.277 115.386 115.700 -0.062 0.000 2.586 201 S HA 0.211 4.679 4.470 -0.003 0.000 0.274 201 S C 0.915 175.509 174.600 -0.010 0.000 1.281 201 S CA -0.547 57.633 58.200 -0.033 0.000 1.035 201 S CB 0.931 64.105 63.200 -0.042 0.000 0.962 201 S HN 0.041 nan 8.310 nan 0.000 0.512 202 K N 2.617 123.015 120.400 -0.003 0.000 2.354 202 K HA 0.222 4.540 4.320 -0.003 0.000 0.194 202 K C 1.076 177.677 176.600 0.002 0.000 1.038 202 K CA 0.275 56.565 56.287 0.005 0.000 1.052 202 K CB 0.159 32.664 32.500 0.009 0.000 0.861 202 K HN 0.501 nan 8.250 nan 0.000 0.535 203 K N 0.654 121.049 120.400 -0.009 0.000 2.334 203 K HA 0.184 4.502 4.320 -0.003 0.000 0.195 203 K C 0.701 177.298 176.600 -0.006 0.000 1.045 203 K CA 0.017 56.294 56.287 -0.015 0.000 1.004 203 K CB 0.580 33.058 32.500 -0.037 0.000 0.837 203 K HN -0.034 nan 8.250 nan 0.000 0.510 204 A N 1.990 124.812 122.820 0.005 0.000 2.477 204 A HA 0.095 4.413 4.320 -0.003 0.000 0.246 204 A C 0.832 178.456 177.584 0.067 0.000 1.078 204 A CA 0.178 52.232 52.037 0.029 0.000 0.770 204 A CB 0.417 19.435 19.000 0.031 0.000 1.011 204 A HN 0.001 nan 8.150 nan 0.000 0.494 205 K N 0.418 120.884 120.400 0.110 0.000 2.370 205 K HA 0.397 4.715 4.320 -0.003 0.000 0.194 205 K C 0.299 177.029 176.600 0.216 0.000 1.070 205 K CA 1.131 57.523 56.287 0.175 0.000 0.998 205 K CB 0.675 33.310 32.500 0.225 0.000 0.911 205 K HN 0.847 nan 8.250 nan 0.000 0.533 206 A N 1.038 123.978 122.820 0.200 0.000 2.594 206 A HA 0.613 4.931 4.320 -0.003 0.000 0.295 206 A C -1.917 175.738 177.584 0.118 0.000 1.071 206 A CA -0.732 51.411 52.037 0.177 0.000 0.685 206 A CB 1.387 20.476 19.000 0.148 0.000 1.285 206 A HN 0.070 nan 8.150 nan 0.000 0.405 207 L N 1.599 122.876 121.223 0.090 0.000 2.333 207 L HA 0.746 5.084 4.340 -0.003 0.000 0.280 207 L C -1.413 175.375 176.870 -0.136 0.000 1.004 207 L CA -0.371 54.451 54.840 -0.030 0.000 0.820 207 L CB 1.160 43.183 42.059 -0.060 0.000 1.247 207 L HN 0.578 nan 8.230 nan 0.000 0.416 208 L N 5.570 126.705 121.223 -0.148 0.000 2.280 208 L HA 0.488 4.826 4.340 -0.003 0.000 0.287 208 L C -0.698 176.023 176.870 -0.249 0.000 1.023 208 L CA -0.440 54.283 54.840 -0.195 0.000 0.819 208 L CB 1.513 43.528 42.059 -0.073 0.000 1.212 208 L HN 0.689 nan 8.230 nan 0.000 0.420 209 C N 3.231 122.270 119.300 -0.435 0.000 2.534 209 C HA 0.407 4.865 4.460 -0.003 0.000 0.309 209 C C -0.577 174.209 174.990 -0.340 0.000 1.072 209 C CA -0.655 58.061 59.018 -0.503 0.000 1.441 209 C CB -0.038 27.054 27.740 -1.080 0.000 1.906 209 C HN 0.690 nan 8.230 nan 0.000 0.429 210 D N 3.539 123.854 120.400 -0.142 0.000 2.198 210 D HA 0.294 4.932 4.640 -0.003 0.000 0.245 210 D C 0.822 177.116 176.300 -0.011 0.000 1.079 210 D CA 0.317 54.278 54.000 -0.065 0.000 0.854 210 D CB 1.958 42.721 40.800 -0.061 0.000 1.148 210 D HN 1.067 nan 8.370 nan 0.000 0.456 211 V N 0.126 120.056 119.914 0.026 0.000 5.637 211 V HA -0.166 3.952 4.120 -0.003 0.000 0.246 211 V C -2.398 173.807 176.094 0.184 0.000 0.678 211 V CA -0.715 61.639 62.300 0.090 0.000 0.578 211 V CB -2.050 29.766 31.823 -0.012 0.000 0.235 211 V HN 0.482 nan 8.190 nan 0.000 0.609 212 P HA 0.323 nan 4.420 nan 0.000 0.267 212 P C -0.324 177.173 177.300 0.329 0.000 1.205 212 P CA 0.039 63.272 63.100 0.222 0.000 0.765 212 P CB 1.038 32.846 31.700 0.180 0.000 0.828 213 F N 4.828 124.864 119.950 0.142 0.000 2.380 213 F HA 0.361 4.886 4.527 -0.004 0.000 0.319 213 F C 1.082 176.936 175.800 0.091 0.000 1.113 213 F CA -0.829 57.232 58.000 0.102 0.000 1.056 213 F CB 0.370 39.387 39.000 0.028 0.000 1.289 213 F HN 0.268 nan 8.300 nan 0.000 0.515 214 L N 1.533 122.380 121.223 -0.626 0.000 3.938 214 L HA -0.266 4.072 4.340 -0.003 0.000 0.405 214 L C -1.164 175.392 176.870 -0.523 0.000 1.202 214 L CA -0.227 54.256 54.840 -0.595 0.000 0.920 214 L CB -2.440 39.528 42.059 -0.152 0.000 2.054 214 L HN 0.541 nan 8.230 nan 0.000 0.815 215 C N -0.333 118.714 119.300 -0.422 0.000 2.441 215 C HA 0.603 5.060 4.460 -0.003 0.000 0.318 215 C C 1.032 175.936 174.990 -0.143 0.000 1.222 215 C CA -0.437 58.489 59.018 -0.154 0.000 1.474 215 C CB 1.076 28.877 27.740 0.101 0.000 2.125 215 C HN 0.550 nan 8.230 nan 0.000 0.479 216 H N 1.631 120.606 119.070 -0.158 0.000 2.672 216 H HA -0.167 4.387 4.556 -0.004 0.000 0.325 216 H C 0.275 175.581 175.328 -0.038 0.000 1.158 216 H CA 0.204 56.235 56.048 -0.029 0.000 1.134 216 H CB -1.462 28.327 29.762 0.045 0.000 1.553 216 H HN 0.740 nan 8.280 nan 0.000 0.419 217 F N 0.528 120.590 119.950 0.187 0.000 2.161 217 F HA -0.192 4.333 4.527 -0.004 0.000 0.300 217 F C 2.698 178.540 175.800 0.071 0.000 1.089 217 F CA 1.968 60.043 58.000 0.124 0.000 1.282 217 F CB -0.292 38.902 39.000 0.323 0.000 1.010 217 F HN 0.299 nan 8.300 nan 0.000 0.485 218 R N 0.594 121.212 120.500 0.197 0.000 2.092 218 R HA -0.149 4.189 4.340 -0.003 0.000 0.231 218 R C 2.268 178.441 176.300 -0.212 0.000 1.119 218 R CA 1.385 57.383 56.100 -0.171 0.000 0.970 218 R CB -0.311 29.770 30.300 -0.365 0.000 0.864 218 R HN 0.083 nan 8.270 nan 0.000 0.440 219 R N 0.192 120.450 120.500 -0.402 0.000 2.075 219 R HA 0.088 4.425 4.340 -0.003 0.000 0.232 219 R C 1.982 178.093 176.300 -0.316 0.000 1.126 219 R CA 1.796 57.620 56.100 -0.460 0.000 0.963 219 R CB -0.834 28.899 30.300 -0.945 0.000 0.858 219 R HN 0.280 nan 8.270 nan 0.000 0.435 220 A N -0.042 122.544 122.820 -0.390 0.000 1.892 220 A HA -0.139 4.179 4.320 -0.003 0.000 0.218 220 A C 2.357 179.769 177.584 -0.286 0.000 1.188 220 A CA 1.928 53.654 52.037 -0.519 0.000 0.631 220 A CB -0.897 17.294 19.000 -1.347 0.000 0.822 220 A HN 0.220 nan 8.150 nan 0.000 0.447 221 V N 1.018 120.850 119.914 -0.137 0.000 2.515 221 V HA -0.251 3.867 4.120 -0.003 0.000 0.250 221 V C 2.732 178.832 176.094 0.011 0.000 1.058 221 V CA 2.153 64.473 62.300 0.032 0.000 1.064 221 V CB -0.667 31.279 31.823 0.205 0.000 0.675 221 V HN 0.922 nan 8.190 nan 0.000 0.461 222 Q N -1.159 118.619 119.800 -0.037 0.000 2.398 222 Q HA 0.011 4.349 4.340 -0.003 0.000 0.204 222 Q C 2.080 178.050 176.000 -0.050 0.000 0.932 222 Q CA 1.039 56.819 55.803 -0.039 0.000 0.916 222 Q CB 0.083 28.786 28.738 -0.057 0.000 1.024 222 Q HN 0.531 nan 8.270 nan 0.000 0.504 223 L N 1.216 122.403 121.223 -0.061 0.000 2.221 223 L HA 0.152 4.490 4.340 -0.003 0.000 0.202 223 L C 0.808 177.694 176.870 0.027 0.000 1.074 223 L CA 0.446 55.263 54.840 -0.039 0.000 0.795 223 L CB 0.970 43.010 42.059 -0.032 0.000 0.960 223 L HN 0.208 nan 8.230 nan 0.000 0.458 224 V N -3.159 116.772 119.914 0.029 0.000 2.864 224 V HA 0.397 4.515 4.120 -0.003 0.000 0.314 224 V C -0.442 175.672 176.094 0.033 0.000 1.073 224 V CA -0.675 61.653 62.300 0.047 0.000 0.956 224 V CB 1.706 33.549 31.823 0.034 0.000 1.023 224 V HN 0.296 nan 8.190 nan 0.000 0.435 225 D N 0.424 120.837 120.400 0.022 0.000 2.462 225 D HA 0.121 4.759 4.640 -0.003 0.000 0.221 225 D C 0.683 176.985 176.300 0.003 0.000 1.173 225 D CA 0.414 54.419 54.000 0.009 0.000 0.831 225 D CB -0.041 40.767 40.800 0.015 0.000 1.001 225 D HN 0.830 nan 8.370 nan 0.000 0.499 226 T N -2.421 112.137 114.554 0.007 0.000 2.913 226 T HA 0.205 4.553 4.350 -0.003 0.000 0.287 226 T C 0.389 175.074 174.700 -0.025 0.000 1.008 226 T CA -0.592 61.518 62.100 0.016 0.000 1.067 226 T CB 1.198 70.046 68.868 -0.034 0.000 0.996 226 T HN 0.078 nan 8.240 nan 0.000 0.513 227 H N 2.004 121.066 119.070 -0.013 0.000 2.615 227 H HA 0.188 4.742 4.556 -0.003 0.000 0.363 227 H C -1.511 173.695 175.328 -0.204 0.000 1.148 227 H CA -1.500 54.525 56.048 -0.039 0.000 1.401 227 H CB 1.312 31.082 29.762 0.014 0.000 1.461 227 H HN 0.541 nan 8.280 nan 0.000 0.588 228 P HA 0.001 nan 4.420 nan 0.000 0.251 228 P C 0.731 178.022 177.300 -0.015 0.000 1.223 228 P CA 0.442 63.428 63.100 -0.190 0.000 0.796 228 P CB 0.109 31.394 31.700 -0.691 0.000 1.068 229 Y N 1.092 121.481 120.300 0.147 0.000 2.315 229 Y HA -0.113 4.435 4.550 -0.003 0.000 0.288 229 Y C 2.560 178.465 175.900 0.008 0.000 1.154 229 Y CA 1.086 59.291 58.100 0.175 0.000 1.229 229 Y CB -1.514 37.059 38.460 0.188 0.000 0.980 229 Y HN -0.026 nan 8.280 nan 0.000 0.540 230 A N -0.021 122.774 122.820 -0.042 0.000 2.125 230 A HA -0.185 4.133 4.320 -0.003 0.000 0.219 230 A C 2.044 179.455 177.584 -0.289 0.000 1.156 230 A CA 1.414 53.312 52.037 -0.233 0.000 0.671 230 A CB -0.538 18.174 19.000 -0.479 0.000 0.794 230 A HN 0.546 nan 8.150 nan 0.000 0.459 231 E N -0.127 119.966 120.200 -0.178 0.000 2.085 231 E HA -0.186 4.162 4.350 -0.003 0.000 0.194 231 E C 1.743 178.327 176.600 -0.026 0.000 0.994 231 E CA 1.379 57.763 56.400 -0.027 0.000 0.801 231 E CB -0.320 29.537 29.700 0.262 0.000 0.743 231 E HN 0.744 nan 8.360 nan 0.000 0.453 232 I N 1.059 121.656 120.570 0.045 0.000 2.179 232 I HA -0.248 3.920 4.170 -0.003 0.000 0.242 232 I C 2.425 178.568 176.117 0.044 0.000 1.088 232 I CA 1.236 62.553 61.300 0.028 0.000 1.357 232 I CB -0.503 37.526 38.000 0.048 0.000 1.051 232 I HN 0.097 nan 8.210 nan 0.000 0.409 233 T N 0.809 115.379 114.554 0.026 0.000 2.684 233 T HA -0.164 4.184 4.350 -0.003 0.000 0.267 233 T C 1.703 176.380 174.700 -0.038 0.000 1.036 233 T CA 1.653 63.763 62.100 0.017 0.000 1.148 233 T CB -0.418 68.449 68.868 -0.002 0.000 0.863 233 T HN 0.283 nan 8.240 nan 0.000 0.436 234 N N 0.736 119.325 118.700 -0.185 0.000 2.166 234 N HA -0.009 4.729 4.740 -0.003 0.000 0.186 234 N C 1.482 176.910 175.510 -0.137 0.000 1.019 234 N CA 0.731 53.589 53.050 -0.319 0.000 0.856 234 N CB -0.644 37.285 38.487 -0.930 0.000 0.993 234 N HN 0.396 nan 8.380 nan 0.000 0.426 235 F N 1.485 121.334 119.950 -0.169 0.000 2.102 235 F HA -0.033 4.492 4.527 -0.004 0.000 0.298 235 F C 1.962 177.814 175.800 0.086 0.000 1.105 235 F CA 1.079 59.119 58.000 0.067 0.000 1.239 235 F CB -0.196 38.856 39.000 0.086 0.000 0.991 235 F HN -0.063 nan 8.300 nan 0.000 0.474 236 L N 0.045 121.413 121.223 0.241 0.000 2.201 236 L HA -0.192 4.146 4.340 -0.003 0.000 0.212 236 L C 2.319 179.209 176.870 0.032 0.000 1.105 236 L CA 1.200 56.123 54.840 0.140 0.000 0.775 236 L CB -0.625 41.517 42.059 0.138 0.000 0.913 236 L HN 0.068 nan 8.230 nan 0.000 0.440 237 K N -0.664 119.734 120.400 -0.004 0.000 2.097 237 K HA -0.127 4.191 4.320 -0.003 0.000 0.206 237 K C 1.998 178.547 176.600 -0.084 0.000 1.049 237 K CA 1.753 58.019 56.287 -0.034 0.000 0.933 237 K CB -0.131 32.345 32.500 -0.040 0.000 0.717 237 K HN 0.302 nan 8.250 nan 0.000 0.442 238 T N -0.429 114.027 114.554 -0.162 0.000 2.925 238 T HA -0.004 4.344 4.350 -0.003 0.000 0.245 238 T C 0.619 175.073 174.700 -0.410 0.000 1.025 238 T CA 0.586 62.504 62.100 -0.304 0.000 1.149 238 T CB -0.002 68.615 68.868 -0.419 0.000 0.866 238 T HN 0.185 nan 8.240 nan 0.000 0.437 239 H N 2.327 121.225 119.070 -0.288 0.000 2.799 239 H HA 0.313 4.867 4.556 -0.003 0.000 0.225 239 H C 1.038 176.292 175.328 -0.123 0.000 1.904 239 H CA -0.065 55.818 56.048 -0.275 0.000 1.344 239 H CB 0.042 29.482 29.762 -0.536 0.000 1.744 239 H HN 0.250 nan 8.280 nan 0.000 0.542 240 R N 0.532 121.021 120.500 -0.020 0.000 2.237 240 R HA -0.086 4.252 4.340 -0.003 0.000 0.219 240 R C 1.017 177.338 176.300 0.035 0.000 1.080 240 R CA 1.144 57.249 56.100 0.009 0.000 0.995 240 R CB 0.234 30.527 30.300 -0.012 0.000 0.875 240 R HN 0.492 nan 8.270 nan 0.000 0.462 241 D N -0.147 120.278 120.400 0.041 0.000 2.340 241 D HA -0.067 4.570 4.640 -0.003 0.000 0.220 241 D C 0.787 177.125 176.300 0.063 0.000 1.039 241 D CA 0.461 54.489 54.000 0.046 0.000 0.866 241 D CB 0.202 41.025 40.800 0.038 0.000 0.913 241 D HN -0.042 nan 8.370 nan 0.000 0.523 242 K N 0.593 121.044 120.400 0.085 0.000 2.414 242 K HA 0.089 4.407 4.320 -0.003 0.000 0.204 242 K C 1.401 178.062 176.600 0.101 0.000 1.026 242 K CA -0.135 56.209 56.287 0.095 0.000 1.108 242 K CB 0.918 33.493 32.500 0.126 0.000 0.855 242 K HN 0.335 nan 8.250 nan 0.000 0.517 243 E N 1.951 122.217 120.200 0.110 0.000 2.058 243 E HA -0.243 4.105 4.350 -0.003 0.000 0.194 243 E C 1.669 178.385 176.600 0.192 0.000 0.997 243 E CA 1.409 57.901 56.400 0.154 0.000 0.801 243 E CB 0.220 30.031 29.700 0.186 0.000 0.746 243 E HN 0.384 nan 8.360 nan 0.000 0.450 244 E N 0.222 120.507 120.200 0.142 0.000 2.072 244 E HA -0.179 4.168 4.350 -0.003 0.000 0.191 244 E C 2.208 178.882 176.600 0.122 0.000 0.985 244 E CA 1.179 57.657 56.400 0.130 0.000 0.801 244 E CB -0.105 29.639 29.700 0.072 0.000 0.750 244 E HN 0.359 nan 8.360 nan 0.000 0.452 245 I N 0.393 121.010 120.570 0.079 0.000 2.226 245 I HA -0.254 3.914 4.170 -0.003 0.000 0.245 245 I C 2.377 178.491 176.117 -0.004 0.000 1.100 245 I CA 0.629 61.958 61.300 0.049 0.000 1.374 245 I CB -0.127 37.892 38.000 0.032 0.000 1.057 245 I HN 0.073 nan 8.210 nan 0.000 0.413 246 V N 0.438 120.310 119.914 -0.069 0.000 2.295 246 V HA -0.285 3.833 4.120 -0.003 0.000 0.246 246 V C 2.174 178.075 176.094 -0.322 0.000 1.049 246 V CA 2.033 64.166 62.300 -0.279 0.000 1.024 246 V CB -0.597 30.992 31.823 -0.390 0.000 0.648 246 V HN 0.251 nan 8.190 nan 0.000 0.447 247 F N -0.089 119.871 119.950 0.016 0.000 2.407 247 F HA 0.021 4.546 4.527 -0.003 0.000 0.299 247 F C 2.425 178.347 175.800 0.203 0.000 1.097 247 F CA 1.170 59.216 58.000 0.077 0.000 1.422 247 F CB -0.487 38.567 39.000 0.091 0.000 1.067 247 F HN -0.006 nan 8.300 nan 0.000 0.539 248 R N -0.006 120.690 120.500 0.328 0.000 2.062 248 R HA -0.130 4.208 4.340 -0.003 0.000 0.231 248 R C 2.058 178.486 176.300 0.214 0.000 1.136 248 R CA 2.020 58.312 56.100 0.321 0.000 0.948 248 R CB -0.588 29.861 30.300 0.248 0.000 0.845 248 R HN 0.131 nan 8.270 nan 0.000 0.430 249 T N 1.705 116.326 114.554 0.112 0.000 2.684 249 T HA -0.144 4.204 4.350 -0.003 0.000 0.267 249 T C 1.774 176.571 174.700 0.161 0.000 1.036 249 T CA 1.511 63.657 62.100 0.077 0.000 1.148 249 T CB -0.162 68.589 68.868 -0.194 0.000 0.863 249 T HN 0.191 nan 8.240 nan 0.000 0.436 250 L N 1.584 122.780 121.223 -0.045 0.000 2.201 250 L HA -0.086 4.252 4.340 -0.003 0.000 0.212 250 L C 2.853 179.882 176.870 0.266 0.000 1.105 250 L CA 1.135 55.928 54.840 -0.078 0.000 0.775 250 L CB -0.691 41.081 42.059 -0.479 0.000 0.913 250 L HN 0.391 nan 8.230 nan 0.000 0.440 251 S N -0.790 115.011 115.700 0.169 0.000 2.400 251 S HA -0.244 4.224 4.470 -0.003 0.000 0.232 251 S C 1.796 176.376 174.600 -0.033 0.000 1.025 251 S CA 1.084 59.261 58.200 -0.038 0.000 0.993 251 S CB -0.755 62.120 63.200 -0.543 0.000 0.808 251 S HN 0.453 nan 8.310 nan 0.000 0.478 252 Y N 0.322 120.587 120.300 -0.058 0.000 2.571 252 Y HA 0.248 4.796 4.550 -0.003 0.000 0.294 252 Y C 0.940 176.655 175.900 -0.307 0.000 1.141 252 Y CA 0.383 58.249 58.100 -0.389 0.000 1.308 252 Y CB -0.170 37.571 38.460 -1.197 0.000 1.002 252 Y HN 0.328 nan 8.280 nan 0.000 0.551 253 F N -1.726 118.628 119.950 0.673 0.000 2.729 253 F HA 0.176 4.701 4.527 -0.004 0.000 0.315 253 F C 0.315 176.689 175.800 0.956 0.000 1.102 253 F CA -0.818 57.773 58.000 0.985 0.000 1.204 253 F CB 0.384 39.842 39.000 0.762 0.000 1.052 253 F HN -0.223 nan 8.300 nan 0.000 0.551 254 D N 0.814 121.650 120.400 0.726 0.000 2.317 254 D HA 0.127 4.765 4.640 -0.003 0.000 0.252 254 D C 1.499 178.015 176.300 0.360 0.000 1.174 254 D CA 0.377 54.693 54.000 0.527 0.000 0.866 254 D CB 1.942 42.955 40.800 0.354 0.000 1.127 254 D HN 0.338 nan 8.370 nan 0.000 0.467 255 G N 2.860 111.870 108.800 0.350 0.000 2.475 255 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.220 255 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.220 255 G C 1.641 176.686 174.900 0.243 0.000 1.125 255 G CA 0.588 45.900 45.100 0.354 0.000 0.755 255 G HN 0.498 nan 8.290 nan 0.000 0.565 256 V N 1.445 121.424 119.914 0.109 0.000 2.407 256 V HA -0.194 3.924 4.120 -0.003 0.000 0.248 256 V C 2.534 178.522 176.094 -0.178 0.000 1.055 256 V CA 1.866 64.156 62.300 -0.016 0.000 1.049 256 V CB -0.400 31.349 31.823 -0.122 0.000 0.662 256 V HN 0.341 nan 8.190 nan 0.000 0.455 257 N N -0.285 118.255 118.700 -0.266 0.000 2.300 257 N HA -0.028 4.710 4.740 -0.003 0.000 0.179 257 N C 1.624 176.855 175.510 -0.466 0.000 1.016 257 N CA 1.132 53.852 53.050 -0.550 0.000 0.876 257 N CB -0.326 37.654 38.487 -0.846 0.000 0.979 257 N HN 0.451 nan 8.380 nan 0.000 0.432 258 F N 1.542 121.476 119.950 -0.027 0.000 2.206 258 F HA 0.078 4.603 4.527 -0.003 0.000 0.298 258 F C 2.407 178.194 175.800 -0.023 0.000 1.090 258 F CA 0.583 58.584 58.000 0.003 0.000 1.323 258 F CB -0.846 38.154 39.000 -0.001 0.000 1.028 258 F HN -0.020 nan 8.300 nan 0.000 0.492 259 A N 0.258 123.208 122.820 0.217 0.000 1.908 259 A HA -0.117 4.201 4.320 -0.003 0.000 0.218 259 A C 2.396 179.963 177.584 -0.029 0.000 1.181 259 A CA 1.806 53.967 52.037 0.207 0.000 0.627 259 A CB -1.311 17.888 19.000 0.332 0.000 0.818 259 A HN 0.296 nan 8.150 nan 0.000 0.445 260 A N -0.733 122.052 122.820 -0.060 0.000 2.125 260 A HA -0.096 4.222 4.320 -0.003 0.000 0.219 260 A C 2.130 179.637 177.584 -0.127 0.000 1.156 260 A CA 1.434 53.406 52.037 -0.109 0.000 0.671 260 A CB -0.315 18.554 19.000 -0.219 0.000 0.794 260 A HN 0.583 nan 8.150 nan 0.000 0.459 261 R N -1.014 119.424 120.500 -0.103 0.000 2.308 261 R HA 0.340 4.678 4.340 -0.003 0.000 0.202 261 R C 0.647 176.896 176.300 -0.086 0.000 0.898 261 R CA 0.414 56.475 56.100 -0.065 0.000 1.046 261 R CB 0.179 30.489 30.300 0.017 0.000 1.026 261 R HN 0.370 nan 8.270 nan 0.000 0.512 262 A N 1.321 124.036 122.820 -0.175 0.000 2.401 262 A HA 0.220 4.538 4.320 -0.003 0.000 0.259 262 A C 0.457 177.846 177.584 -0.326 0.000 1.103 262 A CA -0.082 51.822 52.037 -0.222 0.000 0.789 262 A CB 0.503 19.359 19.000 -0.239 0.000 1.035 262 A HN -0.009 nan 8.150 nan 0.000 0.491 263 K N 1.585 121.909 120.400 -0.127 0.000 2.412 263 K HA 0.177 4.495 4.320 -0.003 0.000 0.202 263 K C 0.649 177.276 176.600 0.046 0.000 1.102 263 K CA 0.220 56.468 56.287 -0.065 0.000 1.027 263 K CB -0.034 32.451 32.500 -0.026 0.000 0.931 263 K HN 0.869 nan 8.250 nan 0.000 0.557 264 I N 0.903 121.545 120.570 0.120 0.000 2.720 264 I HA 0.273 4.441 4.170 -0.003 0.000 0.287 264 I C -2.326 173.972 176.117 0.301 0.000 1.090 264 I CA -2.222 59.190 61.300 0.186 0.000 1.384 264 I CB 0.183 38.286 38.000 0.171 0.000 1.420 264 I HN -0.245 nan 8.210 nan 0.000 0.575 265 P HA 0.205 nan 4.420 nan 0.000 0.268 265 P C -0.960 176.545 177.300 0.341 0.000 1.205 265 P CA -0.031 63.258 63.100 0.316 0.000 0.771 265 P CB 0.822 32.663 31.700 0.235 0.000 0.858 266 A N 2.983 125.983 122.820 0.300 0.000 2.486 266 A HA 0.624 4.942 4.320 -0.003 0.000 0.300 266 A C -1.646 175.835 177.584 -0.172 0.000 1.048 266 A CA -0.639 51.404 52.037 0.009 0.000 0.696 266 A CB 1.160 19.996 19.000 -0.274 0.000 1.278 266 A HN 0.481 nan 8.150 nan 0.000 0.405 267 L N 2.373 123.263 121.223 -0.556 0.000 2.298 267 L HA 0.797 5.135 4.340 -0.003 0.000 0.284 267 L C -1.557 175.126 176.870 -0.311 0.000 1.013 267 L CA -0.300 54.169 54.840 -0.619 0.000 0.824 267 L CB 0.288 41.647 42.059 -1.167 0.000 1.221 267 L HN 0.566 nan 8.230 nan 0.000 0.418 268 F N 2.337 122.106 119.950 -0.302 0.000 2.450 268 F HA 0.762 5.288 4.527 -0.003 0.000 0.328 268 F C 0.665 176.322 175.800 -0.238 0.000 1.068 268 F CA -0.132 57.718 58.000 -0.251 0.000 1.007 268 F CB 2.058 40.890 39.000 -0.280 0.000 1.251 268 F HN 0.575 nan 8.300 nan 0.000 0.492 269 S N 0.509 116.222 115.700 0.021 0.000 2.595 269 S HA 0.858 5.326 4.470 -0.003 0.000 0.281 269 S C -1.481 173.137 174.600 0.031 0.000 1.117 269 S CA -0.803 57.421 58.200 0.039 0.000 0.873 269 S CB 1.770 65.064 63.200 0.155 0.000 1.108 269 S HN 0.735 nan 8.310 nan 0.000 0.477 270 V N 0.626 120.574 119.914 0.056 0.000 2.932 270 V HA 0.808 4.926 4.120 -0.003 0.000 0.307 270 V C -0.146 176.046 176.094 0.165 0.000 1.147 270 V CA 0.064 62.397 62.300 0.056 0.000 0.951 270 V CB 1.880 33.647 31.823 -0.093 0.000 1.031 270 V HN 1.452 nan 8.190 nan 0.000 0.426 271 G N 4.927 113.821 108.800 0.158 0.000 2.335 271 G HA2 0.505 4.463 3.960 -0.003 0.000 0.314 271 G HA3 0.505 4.463 3.960 -0.003 0.000 0.314 271 G C 0.409 175.410 174.900 0.169 0.000 1.129 271 G CA -0.527 44.670 45.100 0.161 0.000 0.912 271 G HN 0.854 nan 8.290 nan 0.000 0.443 272 L N 1.982 123.292 121.223 0.144 0.000 2.465 272 L HA 0.062 4.400 4.340 -0.003 0.000 0.224 272 L C 2.112 179.124 176.870 0.237 0.000 1.145 272 L CA 0.827 55.763 54.840 0.158 0.000 0.834 272 L CB -0.072 42.016 42.059 0.049 0.000 0.944 272 L HN 0.554 nan 8.230 nan 0.000 0.451 273 M N -1.199 118.531 119.600 0.217 0.000 2.475 273 M HA 0.110 4.588 4.480 -0.003 0.000 0.283 273 M C -0.112 176.273 176.300 0.142 0.000 1.165 273 M CA -0.113 55.366 55.300 0.299 0.000 0.976 273 M CB 0.258 32.994 32.600 0.227 0.000 1.428 273 M HN -0.061 nan 8.290 nan 0.000 0.495 274 D N 2.248 122.696 120.400 0.080 0.000 2.338 274 D HA 0.011 4.649 4.640 -0.003 0.000 0.255 274 D C 0.380 176.398 176.300 -0.471 0.000 1.237 274 D CA 0.304 54.265 54.000 -0.065 0.000 0.883 274 D CB 0.632 41.492 40.800 0.101 0.000 1.087 274 D HN 0.307 nan 8.370 nan 0.000 0.485 275 N N 4.571 122.871 118.700 -0.666 0.000 2.230 275 N HA -0.038 4.700 4.740 -0.003 0.000 0.202 275 N C 0.864 176.120 175.510 -0.424 0.000 1.119 275 N CA -0.099 52.361 53.050 -0.984 0.000 0.851 275 N CB 0.317 38.248 38.487 -0.926 0.000 0.990 275 N HN 0.326 nan 8.380 nan 0.000 0.497 276 I N 0.161 120.547 120.570 -0.308 0.000 2.729 276 I HA 0.112 4.280 4.170 -0.003 0.000 0.256 276 I C 0.132 176.205 176.117 -0.073 0.000 1.115 276 I CA 0.276 61.400 61.300 -0.294 0.000 1.446 276 I CB -0.602 36.984 38.000 -0.690 0.000 1.176 276 I HN 0.046 nan 8.210 nan 0.000 0.446 277 C N 4.114 123.402 119.300 -0.021 0.000 2.357 277 C HA 0.415 4.873 4.460 -0.003 0.000 0.300 277 C C -2.264 172.845 174.990 0.198 0.000 1.074 277 C CA -1.344 57.824 59.018 0.250 0.000 1.566 277 C CB -0.117 27.818 27.740 0.325 0.000 1.791 277 C HN 0.140 nan 8.230 nan 0.000 0.415 278 P HA 0.117 nan 4.420 nan 0.000 0.268 278 P C -1.732 175.724 177.300 0.261 0.000 1.205 278 P CA -0.851 62.373 63.100 0.206 0.000 0.771 278 P CB 0.322 32.158 31.700 0.226 0.000 0.858 279 P HA -0.209 nan 4.420 nan 0.000 0.217 279 P C 1.340 178.877 177.300 0.397 0.000 1.148 279 P CA 1.780 65.090 63.100 0.350 0.000 0.828 279 P CB -0.450 31.454 31.700 0.341 0.000 0.783 280 S N -0.683 115.169 115.700 0.252 0.000 2.402 280 S HA -0.143 4.325 4.470 -0.003 0.000 0.229 280 S C 2.006 176.877 174.600 0.451 0.000 1.021 280 S CA 1.897 60.233 58.200 0.228 0.000 0.974 280 S CB -2.052 61.098 63.200 -0.083 0.000 0.800 280 S HN 0.361 nan 8.310 nan 0.000 0.484 281 T N 0.274 115.035 114.554 0.345 0.000 2.857 281 T HA 0.057 4.405 4.350 -0.003 0.000 0.266 281 T C 1.802 176.700 174.700 0.329 0.000 1.048 281 T CA 1.005 63.318 62.100 0.355 0.000 1.139 281 T CB -0.935 68.045 68.868 0.188 0.000 0.874 281 T HN 0.223 nan 8.240 nan 0.000 0.455 282 V N 0.470 120.562 119.914 0.297 0.000 2.307 282 V HA -0.013 4.105 4.120 -0.003 0.000 0.245 282 V C 2.404 178.602 176.094 0.175 0.000 1.045 282 V CA 1.589 64.026 62.300 0.228 0.000 1.024 282 V CB -0.950 30.965 31.823 0.153 0.000 0.651 282 V HN 0.371 nan 8.190 nan 0.000 0.449 283 F N 0.665 120.742 119.950 0.212 0.000 2.234 283 F HA -0.072 4.453 4.527 -0.003 0.000 0.299 283 F C 2.394 178.318 175.800 0.206 0.000 1.087 283 F CA 1.201 59.324 58.000 0.204 0.000 1.340 283 F CB -0.752 38.364 39.000 0.193 0.000 1.031 283 F HN 0.072 nan 8.300 nan 0.000 0.500 284 A N 0.103 123.181 122.820 0.430 0.000 1.865 284 A HA -0.183 4.135 4.320 -0.003 0.000 0.217 284 A C 2.439 180.148 177.584 0.208 0.000 1.191 284 A CA 2.089 54.260 52.037 0.222 0.000 0.623 284 A CB -1.389 17.681 19.000 0.116 0.000 0.826 284 A HN 0.320 nan 8.150 nan 0.000 0.444 285 A N -1.662 121.286 122.820 0.213 0.000 1.877 285 A HA -0.109 4.209 4.320 -0.003 0.000 0.216 285 A C 2.181 179.821 177.584 0.094 0.000 1.186 285 A CA 1.753 53.921 52.037 0.218 0.000 0.620 285 A CB -0.887 18.294 19.000 0.302 0.000 0.822 285 A HN 0.776 nan 8.150 nan 0.000 0.443 286 Y N 1.579 121.721 120.300 -0.263 0.000 2.145 286 Y HA -0.229 4.319 4.550 -0.004 0.000 0.286 286 Y C 2.110 177.834 175.900 -0.293 0.000 1.145 286 Y CA 2.163 59.832 58.100 -0.719 0.000 1.148 286 Y CB -0.287 37.638 38.460 -0.891 0.000 0.981 286 Y HN 0.332 nan 8.280 nan 0.000 0.507 287 N N -0.848 117.728 118.700 -0.206 0.000 2.244 287 N HA -0.187 4.551 4.740 -0.003 0.000 0.183 287 N C 1.378 176.670 175.510 -0.362 0.000 1.016 287 N CA 1.463 54.339 53.050 -0.289 0.000 0.866 287 N CB -0.670 37.719 38.487 -0.163 0.000 0.980 287 N HN 0.453 nan 8.380 nan 0.000 0.430 288 Y N -0.386 119.827 120.300 -0.146 0.000 2.544 288 Y HA 0.052 4.600 4.550 -0.003 0.000 0.286 288 Y C 0.267 176.099 175.900 -0.114 0.000 1.141 288 Y CA -0.444 57.578 58.100 -0.130 0.000 1.299 288 Y CB -0.517 37.871 38.460 -0.121 0.000 1.030 288 Y HN 0.010 nan 8.280 nan 0.000 0.543 289 Y N 0.797 121.029 120.300 -0.114 0.000 2.729 289 Y HA 0.149 4.697 4.550 -0.004 0.000 0.331 289 Y C 1.210 177.056 175.900 -0.089 0.000 1.208 289 Y CA -0.324 57.726 58.100 -0.083 0.000 1.521 289 Y CB 0.774 39.138 38.460 -0.159 0.000 1.233 289 Y HN 0.091 nan 8.280 nan 0.000 0.539 290 A N 4.614 127.135 122.820 -0.500 0.000 2.238 290 A HA 0.300 4.618 4.320 -0.003 0.000 0.210 290 A C 1.211 178.659 177.584 -0.227 0.000 1.179 290 A CA 0.553 52.423 52.037 -0.278 0.000 0.827 290 A CB -0.594 18.278 19.000 -0.214 0.000 0.856 290 A HN 0.850 nan 8.150 nan 0.000 0.488 291 G N -0.004 108.604 108.800 -0.321 0.000 2.522 291 G HA2 0.504 4.462 3.960 -0.003 0.000 0.304 291 G HA3 0.504 4.462 3.960 -0.003 0.000 0.304 291 G C -2.923 172.108 174.900 0.218 0.000 1.210 291 G CA -1.624 43.495 45.100 0.032 0.000 0.960 291 G HN 0.069 nan 8.290 nan 0.000 0.497 292 P HA 0.203 nan 4.420 nan 0.000 0.265 292 P C -0.614 176.860 177.300 0.289 0.000 1.193 292 P CA 0.253 63.473 63.100 0.201 0.000 0.765 292 P CB 0.558 32.357 31.700 0.165 0.000 0.823 293 K N 0.934 121.479 120.400 0.242 0.000 2.551 293 K HA 0.669 4.986 4.320 -0.003 0.000 0.269 293 K C -1.145 175.626 176.600 0.284 0.000 0.949 293 K CA -0.971 55.472 56.287 0.261 0.000 0.849 293 K CB 2.351 34.950 32.500 0.165 0.000 1.411 293 K HN 0.287 nan 8.250 nan 0.000 0.432 294 E N 1.329 121.697 120.200 0.279 0.000 2.393 294 E HA 0.521 4.869 4.350 -0.003 0.000 0.273 294 E C -1.500 175.109 176.600 0.016 0.000 0.918 294 E CA -1.027 55.483 56.400 0.184 0.000 0.773 294 E CB 3.004 32.772 29.700 0.113 0.000 1.275 294 E HN 0.521 nan 8.360 nan 0.000 0.451 295 I N 1.144 121.577 120.570 -0.228 0.000 2.533 295 I HA 0.379 4.547 4.170 -0.003 0.000 0.290 295 I C -1.229 174.719 176.117 -0.281 0.000 1.056 295 I CA -0.844 60.178 61.300 -0.464 0.000 1.057 295 I CB 1.001 38.280 38.000 -1.201 0.000 1.240 295 I HN 0.303 nan 8.210 nan 0.000 0.423 296 R N 7.823 128.186 120.500 -0.228 0.000 2.265 296 R HA 0.540 4.878 4.340 -0.003 0.000 0.319 296 R C -1.066 174.981 176.300 -0.422 0.000 1.006 296 R CA -0.548 55.379 56.100 -0.289 0.000 0.880 296 R CB 1.096 31.299 30.300 -0.162 0.000 1.077 296 R HN 0.563 nan 8.270 nan 0.000 0.454 297 I N 3.791 124.052 120.570 -0.514 0.000 2.354 297 I HA 0.243 4.411 4.170 -0.003 0.000 0.292 297 I C -0.605 175.167 176.117 -0.574 0.000 0.989 297 I CA -0.728 60.357 61.300 -0.358 0.000 1.188 297 I CB 0.964 38.883 38.000 -0.135 0.000 1.342 297 I HN 0.384 nan 8.210 nan 0.000 0.457 298 Y N 7.378 127.655 120.300 -0.039 0.000 2.712 298 Y HA 0.318 4.866 4.550 -0.004 0.000 0.328 298 Y C -1.835 174.011 175.900 -0.089 0.000 0.995 298 Y CA -2.235 55.833 58.100 -0.054 0.000 1.283 298 Y CB 0.574 39.007 38.460 -0.045 0.000 1.092 298 Y HN 0.463 nan 8.280 nan 0.000 0.519 299 P HA -0.150 nan 4.420 nan 0.000 0.220 299 P C 0.358 177.351 177.300 -0.512 0.000 1.148 299 P CA 1.656 64.518 63.100 -0.397 0.000 0.803 299 P CB 0.141 31.414 31.700 -0.712 0.000 0.782 300 Y N -1.941 118.412 120.300 0.087 0.000 2.467 300 Y HA 0.236 4.784 4.550 -0.004 0.000 0.250 300 Y C 0.507 176.449 175.900 0.070 0.000 1.155 300 Y CA -0.636 57.506 58.100 0.070 0.000 1.249 300 Y CB -0.833 37.650 38.460 0.038 0.000 1.146 300 Y HN -0.103 nan 8.280 nan 0.000 0.524 301 N N 0.327 119.120 118.700 0.155 0.000 2.509 301 N HA 0.189 4.926 4.740 -0.003 0.000 0.287 301 N C -0.346 175.219 175.510 0.092 0.000 1.121 301 N CA -0.408 52.703 53.050 0.101 0.000 0.977 301 N CB 0.792 39.305 38.487 0.042 0.000 1.167 301 N HN 0.170 nan 8.380 nan 0.000 0.476 302 N N -0.311 118.428 118.700 0.064 0.000 2.477 302 N HA 0.058 4.796 4.740 -0.003 0.000 0.284 302 N C 0.674 176.220 175.510 0.060 0.000 1.353 302 N CA -0.401 52.684 53.050 0.058 0.000 0.907 302 N CB -0.058 38.454 38.487 0.041 0.000 1.096 302 N HN 0.542 nan 8.380 nan 0.000 0.479 303 H N 0.555 119.589 119.070 -0.061 0.000 2.521 303 H HA -0.040 4.513 4.556 -0.004 0.000 0.286 303 H C 1.453 176.731 175.328 -0.083 0.000 1.034 303 H CA 1.093 57.098 56.048 -0.072 0.000 1.278 303 H CB -0.057 29.645 29.762 -0.100 0.000 1.386 303 H HN 0.527 nan 8.280 nan 0.000 0.567 304 E N 0.479 120.596 120.200 -0.139 0.000 2.267 304 E HA -0.075 4.273 4.350 -0.003 0.000 0.197 304 E C 1.486 177.949 176.600 -0.229 0.000 0.998 304 E CA 0.881 57.163 56.400 -0.196 0.000 0.830 304 E CB -0.726 28.898 29.700 -0.127 0.000 0.751 304 E HN 0.523 nan 8.360 nan 0.000 0.491 305 G N 0.597 109.286 108.800 -0.186 0.000 2.574 305 G HA2 -0.376 3.582 3.960 -0.003 0.000 0.286 305 G HA3 -0.376 3.582 3.960 -0.003 0.000 0.286 305 G C 0.982 175.595 174.900 -0.479 0.000 1.212 305 G CA 0.975 45.949 45.100 -0.209 0.000 0.979 305 G HN 0.651 nan 8.290 nan 0.000 0.557 306 G N 0.542 108.828 108.800 -0.856 0.000 2.813 306 G HA2 0.488 4.446 3.960 -0.003 0.000 0.209 306 G HA3 0.488 4.446 3.960 -0.003 0.000 0.209 306 G C 1.885 176.473 174.900 -0.520 0.000 1.150 306 G CA 1.542 45.791 45.100 -1.419 0.000 0.785 306 G HN 2.515 nan 8.290 nan 0.000 0.535 307 G N 0.589 109.194 108.800 -0.325 0.000 2.634 307 G HA2 -0.373 3.585 3.960 -0.003 0.000 0.309 307 G HA3 -0.373 3.585 3.960 -0.003 0.000 0.309 307 G C 1.476 176.291 174.900 -0.142 0.000 1.265 307 G CA 0.802 45.792 45.100 -0.184 0.000 0.998 307 G HN 0.522 nan 8.290 nan 0.000 0.551 308 S N 0.146 115.798 115.700 -0.080 0.000 2.423 308 S HA 0.073 4.541 4.470 -0.003 0.000 0.231 308 S C 2.050 176.587 174.600 -0.104 0.000 1.014 308 S CA 1.933 60.059 58.200 -0.124 0.000 0.965 308 S CB -0.280 62.843 63.200 -0.128 0.000 0.785 308 S HN 0.427 nan 8.310 nan 0.000 0.495 309 F N 1.824 121.710 119.950 -0.107 0.000 2.134 309 F HA -0.128 4.397 4.527 -0.003 0.000 0.299 309 F C 2.686 178.484 175.800 -0.003 0.000 1.097 309 F CA 1.261 59.243 58.000 -0.031 0.000 1.264 309 F CB -0.510 38.494 39.000 0.007 0.000 1.001 309 F HN 0.162 nan 8.300 nan 0.000 0.479 310 Q N 0.616 120.476 119.800 0.099 0.000 2.172 310 Q HA -0.052 4.286 4.340 -0.003 0.000 0.200 310 Q C 2.138 178.145 176.000 0.012 0.000 0.964 310 Q CA 1.517 57.370 55.803 0.083 0.000 0.855 310 Q CB -0.492 28.232 28.738 -0.022 0.000 0.918 310 Q HN 0.298 nan 8.270 nan 0.000 0.444 311 A N -0.376 122.373 122.820 -0.117 0.000 1.892 311 A HA -0.188 4.130 4.320 -0.003 0.000 0.218 311 A C 2.241 179.821 177.584 -0.006 0.000 1.188 311 A CA 1.902 53.786 52.037 -0.255 0.000 0.631 311 A CB -1.010 17.629 19.000 -0.602 0.000 0.822 311 A HN 0.279 nan 8.150 nan 0.000 0.447 312 V N 0.309 120.244 119.914 0.035 0.000 2.343 312 V HA -0.230 3.888 4.120 -0.003 0.000 0.247 312 V C 2.525 178.703 176.094 0.140 0.000 1.051 312 V CA 2.112 64.465 62.300 0.088 0.000 1.036 312 V CB -0.798 31.042 31.823 0.028 0.000 0.654 312 V HN 0.528 nan 8.190 nan 0.000 0.451 313 E N 0.070 120.361 120.200 0.151 0.000 2.110 313 E HA -0.245 4.103 4.350 -0.003 0.000 0.193 313 E C 2.260 178.993 176.600 0.221 0.000 0.988 313 E CA 1.322 57.830 56.400 0.180 0.000 0.804 313 E CB -0.257 29.546 29.700 0.173 0.000 0.745 313 E HN 0.710 nan 8.360 nan 0.000 0.458 314 Q N 0.176 120.107 119.800 0.218 0.000 2.083 314 Q HA -0.071 4.267 4.340 -0.003 0.000 0.198 314 Q C 2.420 178.697 176.000 0.462 0.000 0.969 314 Q CA 1.124 57.119 55.803 0.320 0.000 0.838 314 Q CB 0.004 28.951 28.738 0.348 0.000 0.900 314 Q HN 0.085 nan 8.270 nan 0.000 0.436 315 V N 1.509 121.669 119.914 0.411 0.000 2.295 315 V HA -0.289 3.829 4.120 -0.003 0.000 0.246 315 V C 2.058 178.340 176.094 0.314 0.000 1.049 315 V CA 1.852 64.391 62.300 0.399 0.000 1.024 315 V CB -0.454 31.515 31.823 0.244 0.000 0.648 315 V HN 0.303 nan 8.190 nan 0.000 0.447 316 K N -0.787 119.762 120.400 0.249 0.000 2.057 316 K HA -0.179 4.139 4.320 -0.003 0.000 0.207 316 K C 2.115 178.830 176.600 0.192 0.000 1.049 316 K CA 1.806 58.210 56.287 0.195 0.000 0.931 316 K CB -0.372 32.229 32.500 0.168 0.000 0.714 316 K HN 0.458 nan 8.250 nan 0.000 0.440 317 F N 1.964 121.972 119.950 0.096 0.000 2.095 317 F HA -0.191 4.334 4.527 -0.003 0.000 0.298 317 F C 1.798 177.590 175.800 -0.013 0.000 1.104 317 F CA 1.392 59.420 58.000 0.046 0.000 1.232 317 F CB -0.165 38.865 39.000 0.050 0.000 0.987 317 F HN -0.113 nan 8.300 nan 0.000 0.475 318 L N 0.163 121.431 121.223 0.075 0.000 2.093 318 L HA -0.188 4.150 4.340 -0.003 0.000 0.208 318 L C 2.549 179.357 176.870 -0.103 0.000 1.085 318 L CA 1.604 56.358 54.840 -0.143 0.000 0.755 318 L CB -0.757 41.416 42.059 0.191 0.000 0.904 318 L HN 0.130 nan 8.230 nan 0.000 0.435 319 K N 0.867 121.331 120.400 0.106 0.000 2.032 319 K HA -0.267 4.051 4.320 -0.003 0.000 0.209 319 K C 2.249 178.862 176.600 0.023 0.000 1.048 319 K CA 1.731 58.094 56.287 0.126 0.000 0.927 319 K CB -0.016 32.572 32.500 0.146 0.000 0.712 319 K HN 0.061 nan 8.250 nan 0.000 0.441 320 K N 0.337 120.703 120.400 -0.056 0.000 2.057 320 K HA -0.159 4.159 4.320 -0.003 0.000 0.207 320 K C 2.197 178.691 176.600 -0.177 0.000 1.049 320 K CA 1.237 57.468 56.287 -0.094 0.000 0.931 320 K CB -0.154 32.288 32.500 -0.097 0.000 0.714 320 K HN 0.131 nan 8.250 nan 0.000 0.440 321 L N 0.323 121.312 121.223 -0.389 0.000 2.017 321 L HA -0.116 4.222 4.340 -0.003 0.000 0.208 321 L C 1.672 178.418 176.870 -0.206 0.000 1.073 321 L CA 1.732 56.295 54.840 -0.461 0.000 0.745 321 L CB -0.378 41.156 42.059 -0.874 0.000 0.894 321 L HN 0.121 nan 8.230 nan 0.000 0.432 322 F N -0.238 119.675 119.950 -0.062 0.000 2.780 322 F HA 0.082 4.607 4.527 -0.003 0.000 0.299 322 F C 2.226 178.013 175.800 -0.023 0.000 1.146 322 F CA 0.232 58.215 58.000 -0.028 0.000 1.428 322 F CB -0.702 38.295 39.000 -0.005 0.000 1.115 322 F HN 0.242 nan 8.300 nan 0.000 0.583 323 E N -0.403 119.873 120.200 0.126 0.000 2.371 323 E HA -0.052 4.296 4.350 -0.003 0.000 0.194 323 E C 1.192 177.821 176.600 0.048 0.000 1.012 323 E CA 0.181 56.623 56.400 0.071 0.000 0.860 323 E CB 0.257 29.982 29.700 0.043 0.000 0.811 323 E HN 0.032 nan 8.360 nan 0.000 0.502 324 K N 0.000 120.424 120.400 0.039 0.000 2.780 324 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 324 K CA 0.000 56.303 56.287 0.027 0.000 0.838 324 K CB 0.000 32.505 32.500 0.009 0.000 1.064 324 K HN 0.000 nan 8.250 nan 0.000 0.543