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 2g7k_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFVNKQFNYK DPVNGVDIAY IKIPNAGQMQ PVKAFKIHNK IWVIPERDTF DATA SEQUENCE TNPEEGDLNX XXXXXXXXXS YYDSTYLSTD NEKDNYLKGV TKLFERIYST DATA SEQUENCE DLGRMLLTSI VRGIPFWGGS TIDTELKVID TNCINVIQPD GSYRSEELNL DATA SEQUENCE VIIGPSADII QFECKSFGHD VLNLTRNGYG STQYIRFSPD FTFGFEESLE DATA SEQUENCE VDTNPLLGAG KFATDPAVTL AHELIHAEHR LYGIAINPNR VFKVNTXXXX DATA SEQUENCE XXXGLEVSFE ELRTFGGHDA KFIDSLQENE FRLYYYNKFK DVASTLNKAK DATA SEQUENCE SIIGTTASLQ YMKNVFKEKY LLSEDTSGKF SVDKLKFDKL YKMLTEIYTE DATA SEQUENCE DNFVNFFKVI NRKTYLNFDK AVFRINIVPD ENYTIKDGFN LKGANLSTNF DATA SEQUENCE NGQNTEINSR NFTRLK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.244 176.300 -0.093 0.000 1.140 1 M CA 0.000 55.325 55.300 0.043 0.000 0.988 1 M CB 0.000 32.733 32.600 0.222 0.000 1.302 2 F N 3.012 122.709 119.950 -0.421 0.000 2.065 2 F HA -0.045 4.481 4.527 -0.002 0.000 0.298 2 F C 0.951 176.652 175.800 -0.166 0.000 1.112 2 F CA 1.608 59.212 58.000 -0.660 0.000 1.212 2 F CB 0.086 38.486 39.000 -1.000 0.000 0.975 2 F HN -0.022 nan 8.300 nan 0.000 0.476 3 V N 2.070 121.909 119.914 -0.126 0.000 2.333 3 V HA 0.114 4.233 4.120 -0.001 0.000 0.274 3 V C 0.775 176.736 176.094 -0.221 0.000 1.028 3 V CA -0.449 61.742 62.300 -0.181 0.000 0.851 3 V CB 0.831 32.590 31.823 -0.106 0.000 1.000 3 V HN 0.273 nan 8.190 nan 0.000 0.456 4 N N 4.318 122.864 118.700 -0.257 0.000 2.109 4 N HA -0.042 4.697 4.740 -0.001 0.000 0.188 4 N C 0.850 176.175 175.510 -0.309 0.000 1.034 4 N CA 1.160 54.070 53.050 -0.232 0.000 0.846 4 N CB 0.165 38.533 38.487 -0.199 0.000 1.010 4 N HN 0.598 nan 8.380 nan 0.000 0.425 5 K N 1.040 121.150 120.400 -0.484 0.000 2.237 5 K HA 0.081 4.401 4.320 -0.001 0.000 0.270 5 K C -0.207 175.804 176.600 -0.981 0.000 1.015 5 K CA -0.043 55.809 56.287 -0.726 0.000 0.949 5 K CB 0.750 32.712 32.500 -0.897 0.000 0.976 5 K HN 0.182 nan 8.250 nan 0.000 0.472 6 Q N 3.107 122.552 119.800 -0.593 0.000 2.465 6 Q HA 0.208 4.547 4.340 -0.001 0.000 0.237 6 Q C -1.313 174.495 176.000 -0.319 0.000 1.051 6 Q CA -0.345 55.213 55.803 -0.407 0.000 0.874 6 Q CB 0.287 28.907 28.738 -0.196 0.000 1.207 6 Q HN 0.340 nan 8.270 nan 0.000 0.508 7 F N 1.705 121.628 119.950 -0.045 0.000 2.385 7 F HA 0.429 4.956 4.527 -0.000 0.000 0.336 7 F C 0.649 176.407 175.800 -0.070 0.000 1.100 7 F CA -0.932 57.051 58.000 -0.029 0.000 1.116 7 F CB 0.927 39.912 39.000 -0.026 0.000 1.166 7 F HN 0.335 nan 8.300 nan 0.000 0.511 8 N N 1.489 120.314 118.700 0.207 0.000 2.284 8 N HA 0.069 4.809 4.740 -0.001 0.000 0.300 8 N C 0.205 175.840 175.510 0.207 0.000 1.047 8 N CA -0.665 52.465 53.050 0.134 0.000 0.821 8 N CB 1.668 40.229 38.487 0.123 0.000 1.337 8 N HN 0.668 nan 8.380 nan 0.000 0.482 9 Y N 2.458 122.771 120.300 0.022 0.000 2.193 9 Y HA -0.212 4.338 4.550 -0.001 0.000 0.285 9 Y C 1.840 177.903 175.900 0.271 0.000 1.166 9 Y CA 1.868 60.077 58.100 0.182 0.000 1.181 9 Y CB 0.170 38.688 38.460 0.097 0.000 0.976 9 Y HN 0.373 nan 8.280 nan 0.000 0.520 10 K N 0.638 121.158 120.400 0.200 0.000 2.103 10 K HA -0.127 4.192 4.320 -0.001 0.000 0.207 10 K C 0.114 176.752 176.600 0.063 0.000 1.048 10 K CA 1.072 57.418 56.287 0.098 0.000 0.930 10 K CB -1.168 31.399 32.500 0.113 0.000 0.716 10 K HN 0.381 nan 8.250 nan 0.000 0.444 11 D N 2.423 122.894 120.400 0.119 0.000 2.601 11 D HA -0.055 4.585 4.640 -0.001 0.000 0.229 11 D C -2.113 174.210 176.300 0.038 0.000 1.140 11 D CA -0.491 53.572 54.000 0.105 0.000 0.862 11 D CB 0.013 40.923 40.800 0.182 0.000 1.192 11 D HN 0.142 nan 8.370 nan 0.000 0.480 12 P HA 0.025 nan 4.420 nan 0.000 0.275 12 P C -0.135 177.147 177.300 -0.029 0.000 1.228 12 P CA -0.575 62.523 63.100 -0.004 0.000 0.786 12 P CB 0.778 32.481 31.700 0.006 0.000 0.927 13 V N 0.467 120.366 119.914 -0.026 0.000 2.763 13 V HA 0.091 4.210 4.120 -0.001 0.000 0.306 13 V C 0.867 176.946 176.094 -0.025 0.000 1.059 13 V CA 0.317 62.595 62.300 -0.037 0.000 1.138 13 V CB -0.573 31.280 31.823 0.050 0.000 0.940 13 V HN 0.754 nan 8.190 nan 0.000 0.489 14 N N 1.592 120.271 118.700 -0.035 0.000 2.160 14 N HA 0.348 5.087 4.740 -0.001 0.000 0.226 14 N C 1.156 176.664 175.510 -0.003 0.000 1.256 14 N CA 0.311 53.352 53.050 -0.017 0.000 0.890 14 N CB 0.940 39.416 38.487 -0.018 0.000 1.116 14 N HN 1.546 nan 8.380 nan 0.000 0.517 15 G N -0.551 108.255 108.800 0.010 0.000 2.189 15 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.267 15 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.267 15 G C 0.606 175.544 174.900 0.064 0.000 0.975 15 G CA 0.930 46.053 45.100 0.038 0.000 0.644 15 G HN 0.273 nan 8.290 nan 0.000 0.537 16 V N 0.796 120.732 119.914 0.036 0.000 2.868 16 V HA 0.215 4.334 4.120 -0.001 0.000 0.227 16 V C 1.874 177.963 176.094 -0.008 0.000 1.136 16 V CA 2.286 64.608 62.300 0.037 0.000 1.206 16 V CB 0.332 32.155 31.823 0.000 0.000 0.997 16 V HN 0.523 nan 8.190 nan 0.000 0.505 17 D N -0.948 119.366 120.400 -0.143 0.000 2.431 17 D HA 0.278 4.918 4.640 -0.001 0.000 0.213 17 D C -0.061 175.900 176.300 -0.565 0.000 1.130 17 D CA 0.217 53.977 54.000 -0.400 0.000 0.834 17 D CB 0.257 40.880 40.800 -0.296 0.000 0.985 17 D HN 0.406 nan 8.370 nan 0.000 0.504 18 I N 0.450 120.818 120.570 -0.337 0.000 2.611 18 I HA 0.660 4.830 4.170 -0.001 0.000 0.287 18 I C -1.154 174.835 176.117 -0.213 0.000 1.184 18 I CA -0.858 60.171 61.300 -0.451 0.000 1.054 18 I CB 1.936 39.679 38.000 -0.428 0.000 1.257 18 I HN 0.120 nan 8.210 nan 0.000 0.435 19 A N 4.131 126.844 122.820 -0.178 0.000 2.566 19 A HA 0.680 5.000 4.320 -0.001 0.000 0.290 19 A C -2.175 175.362 177.584 -0.078 0.000 1.071 19 A CA -0.510 51.512 52.037 -0.026 0.000 0.658 19 A CB 0.972 20.016 19.000 0.075 0.000 1.285 19 A HN 0.494 nan 8.150 nan 0.000 0.427 20 Y N 1.766 122.006 120.300 -0.099 0.000 2.802 20 Y HA 0.391 4.940 4.550 -0.001 0.000 0.330 20 Y C 1.019 176.855 175.900 -0.107 0.000 1.193 20 Y CA -0.177 57.863 58.100 -0.100 0.000 1.427 20 Y CB 0.056 38.462 38.460 -0.090 0.000 1.357 20 Y HN 0.634 nan 8.280 nan 0.000 0.501 21 I N -0.382 120.142 120.570 -0.076 0.000 3.211 21 I HA 0.392 4.561 4.170 -0.001 0.000 0.297 21 I C -0.260 175.781 176.117 -0.128 0.000 1.095 21 I CA -0.806 60.409 61.300 -0.141 0.000 1.239 21 I CB 0.905 38.714 38.000 -0.318 0.000 1.455 21 I HN 0.071 nan 8.210 nan 0.000 0.630 22 K N 3.268 123.588 120.400 -0.133 0.000 2.318 22 K HA 0.589 4.908 4.320 -0.001 0.000 0.249 22 K C -1.057 175.486 176.600 -0.096 0.000 0.942 22 K CA -0.692 55.519 56.287 -0.126 0.000 0.808 22 K CB 2.573 34.994 32.500 -0.131 0.000 1.189 22 K HN 0.615 nan 8.250 nan 0.000 0.428 23 I N 3.401 123.933 120.570 -0.064 0.000 2.437 23 I HA 0.241 4.410 4.170 -0.001 0.000 0.298 23 I C -2.093 173.992 176.117 -0.052 0.000 0.984 23 I CA -2.395 58.927 61.300 0.037 0.000 1.214 23 I CB 1.926 40.035 38.000 0.182 0.000 1.365 23 I HN 0.195 nan 8.210 nan 0.000 0.469 24 P HA 0.082 nan 4.420 nan 0.000 0.268 24 P C -0.088 176.882 177.300 -0.549 0.000 1.205 24 P CA 0.281 63.158 63.100 -0.372 0.000 0.771 24 P CB 0.288 31.693 31.700 -0.492 0.000 0.858 25 N N 0.805 119.292 118.700 -0.355 0.000 2.653 25 N HA -0.285 4.454 4.740 -0.001 0.000 0.248 25 N C 1.021 176.491 175.510 -0.067 0.000 1.154 25 N CA 1.318 54.227 53.050 -0.235 0.000 0.780 25 N CB -1.260 37.039 38.487 -0.313 0.000 1.155 25 N HN 0.490 nan 8.380 nan 0.000 0.570 26 A N -0.978 121.830 122.820 -0.019 0.000 1.929 26 A HA 0.447 4.766 4.320 -0.001 0.000 0.216 26 A C 1.582 179.208 177.584 0.070 0.000 1.176 26 A CA 2.128 54.233 52.037 0.114 0.000 0.628 26 A CB -0.375 18.715 19.000 0.150 0.000 0.816 26 A HN 1.241 nan 8.150 nan 0.000 0.444 27 G N -1.017 107.788 108.800 0.008 0.000 2.416 27 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.203 27 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.203 27 G C -0.132 174.760 174.900 -0.012 0.000 1.227 27 G CA -0.068 45.032 45.100 -0.001 0.000 1.041 27 G HN 0.890 nan 8.290 nan 0.000 0.546 28 Q N 0.599 120.395 119.800 -0.005 0.000 2.383 28 Q HA 0.110 4.449 4.340 -0.001 0.000 0.210 28 Q C 1.075 177.078 176.000 0.004 0.000 0.891 28 Q CA 0.861 56.655 55.803 -0.015 0.000 0.985 28 Q CB -1.067 27.666 28.738 -0.008 0.000 1.409 28 Q HN 0.905 nan 8.270 nan 0.000 0.391 29 M N -0.731 118.872 119.600 0.005 0.000 2.217 29 M HA 0.259 4.739 4.480 -0.001 0.000 0.354 29 M C -0.284 175.994 176.300 -0.036 0.000 1.225 29 M CA -0.382 54.929 55.300 0.019 0.000 1.137 29 M CB 0.882 33.482 32.600 -0.001 0.000 1.576 29 M HN -0.158 nan 8.290 nan 0.000 0.461 30 Q N 2.406 122.200 119.800 -0.010 0.000 2.392 30 Q HA 0.362 4.701 4.340 -0.001 0.000 0.262 30 Q C -2.328 173.644 176.000 -0.046 0.000 1.003 30 Q CA -1.457 54.337 55.803 -0.014 0.000 0.888 30 Q CB 0.025 28.782 28.738 0.031 0.000 1.260 30 Q HN 0.509 nan 8.270 nan 0.000 0.435 31 P HA -0.026 nan 4.420 nan 0.000 0.266 31 P C -0.717 176.647 177.300 0.107 0.000 1.195 31 P CA -0.004 63.110 63.100 0.023 0.000 0.768 31 P CB 0.527 32.278 31.700 0.086 0.000 0.838 32 V N 0.285 120.156 119.914 -0.073 0.000 2.628 32 V HA 0.501 4.620 4.120 -0.001 0.000 0.306 32 V C -0.137 175.711 176.094 -0.410 0.000 1.045 32 V CA -1.211 60.982 62.300 -0.178 0.000 0.905 32 V CB 1.831 33.505 31.823 -0.249 0.000 0.997 32 V HN 0.311 nan 8.190 nan 0.000 0.436 33 K N 2.946 122.877 120.400 -0.780 0.000 2.349 33 K HA 0.693 5.012 4.320 -0.001 0.000 0.288 33 K C -0.104 176.296 176.600 -0.334 0.000 1.058 33 K CA 0.320 56.047 56.287 -0.933 0.000 0.953 33 K CB 0.725 32.513 32.500 -1.187 0.000 0.997 33 K HN 1.183 nan 8.250 nan 0.000 0.477 34 A N 3.880 126.529 122.820 -0.285 0.000 2.435 34 A HA 0.789 5.109 4.320 -0.001 0.000 0.296 34 A C -1.587 175.877 177.584 -0.201 0.000 1.147 34 A CA -0.792 51.291 52.037 0.077 0.000 0.775 34 A CB 0.762 19.963 19.000 0.334 0.000 1.340 34 A HN 0.579 nan 8.150 nan 0.000 0.427 35 F N 0.042 119.983 119.950 -0.015 0.000 2.547 35 F HA 0.484 5.011 4.527 -0.001 0.000 0.316 35 F C 0.303 175.603 175.800 -0.834 0.000 1.121 35 F CA -0.643 57.054 58.000 -0.505 0.000 0.911 35 F CB 2.375 41.064 39.000 -0.518 0.000 1.179 35 F HN 0.530 nan 8.300 nan 0.000 0.443 36 K N 4.734 124.327 120.400 -1.344 0.000 2.206 36 K HA 0.300 4.620 4.320 -0.001 0.000 0.268 36 K C 1.140 177.374 176.600 -0.610 0.000 1.111 36 K CA -0.105 55.282 56.287 -1.500 0.000 0.955 36 K CB 0.072 31.425 32.500 -1.913 0.000 1.406 36 K HN 0.859 nan 8.250 nan 0.000 0.427 37 I N -0.510 119.894 120.570 -0.276 0.000 2.493 37 I HA -0.004 4.166 4.170 -0.001 0.000 0.254 37 I C 0.491 176.549 176.117 -0.098 0.000 1.160 37 I CA 0.634 61.973 61.300 0.064 0.000 1.445 37 I CB -0.178 37.815 38.000 -0.010 0.000 1.086 37 I HN 0.470 nan 8.210 nan 0.000 0.433 38 H N -0.319 118.553 119.070 -0.331 0.000 2.960 38 H HA 0.316 4.871 4.556 -0.001 0.000 0.338 38 H C 0.839 176.007 175.328 -0.266 0.000 1.261 38 H CA -0.610 55.179 56.048 -0.431 0.000 1.136 38 H CB 0.968 30.336 29.762 -0.657 0.000 1.875 38 H HN -0.195 nan 8.280 nan 0.000 0.550 39 N N 0.308 118.738 118.700 -0.450 0.000 2.060 39 N HA -0.164 4.575 4.740 -0.001 0.000 0.195 39 N C 0.493 176.015 175.510 0.020 0.000 1.028 39 N CA 1.568 54.505 53.050 -0.188 0.000 0.861 39 N CB 0.198 38.580 38.487 -0.175 0.000 1.029 39 N HN 0.442 nan 8.380 nan 0.000 0.428 40 K N -0.191 120.286 120.400 0.129 0.000 2.402 40 K HA 0.288 4.607 4.320 -0.001 0.000 0.204 40 K C -0.199 176.551 176.600 0.250 0.000 1.056 40 K CA -0.137 56.267 56.287 0.194 0.000 1.069 40 K CB 1.149 33.757 32.500 0.180 0.000 0.888 40 K HN 0.223 nan 8.250 nan 0.000 0.546 41 I N 0.490 121.174 120.570 0.190 0.000 2.354 41 I HA 0.287 4.456 4.170 -0.001 0.000 0.292 41 I C -0.810 175.349 176.117 0.070 0.000 0.989 41 I CA -0.875 60.532 61.300 0.178 0.000 1.188 41 I CB 0.967 39.048 38.000 0.135 0.000 1.342 41 I HN -0.163 nan 8.210 nan 0.000 0.457 42 W N 5.056 126.366 121.300 0.016 0.000 2.666 42 W HA 0.669 5.329 4.660 -0.000 0.000 0.334 42 W C -0.879 175.682 176.519 0.070 0.000 1.051 42 W CA -0.649 56.709 57.345 0.021 0.000 1.224 42 W CB 1.741 31.199 29.460 -0.004 0.000 1.405 42 W HN 0.011 nan 8.180 nan 0.000 0.513 43 V N 4.974 125.067 119.914 0.298 0.000 2.448 43 V HA 0.456 4.576 4.120 -0.001 0.000 0.295 43 V C -0.316 176.027 176.094 0.414 0.000 1.025 43 V CA -0.947 61.549 62.300 0.326 0.000 0.859 43 V CB 1.478 33.447 31.823 0.244 0.000 0.988 43 V HN 0.345 nan 8.190 nan 0.000 0.431 44 I N 6.189 126.986 120.570 0.379 0.000 2.464 44 I HA 0.308 4.478 4.170 -0.001 0.000 0.277 44 I C -2.171 174.056 176.117 0.184 0.000 1.040 44 I CA -1.789 59.700 61.300 0.314 0.000 1.153 44 I CB 2.064 40.222 38.000 0.263 0.000 1.274 44 I HN 0.433 nan 8.210 nan 0.000 0.469 45 P HA -0.026 nan 4.420 nan 0.000 0.297 45 P C -0.531 176.541 177.300 -0.379 0.000 1.544 45 P CA 0.980 63.920 63.100 -0.266 0.000 0.798 45 P CB -0.181 31.456 31.700 -0.104 0.000 1.757 46 E N -0.213 119.849 120.200 -0.231 0.000 2.408 46 E HA 0.349 4.698 4.350 -0.001 0.000 0.275 46 E C -0.206 176.352 176.600 -0.070 0.000 0.935 46 E CA -1.193 55.136 56.400 -0.119 0.000 0.775 46 E CB 1.562 31.331 29.700 0.114 0.000 1.277 46 E HN -0.083 nan 8.360 nan 0.000 0.455 47 R N 1.622 122.070 120.500 -0.086 0.000 2.585 47 R HA 0.017 4.357 4.340 -0.001 0.000 0.275 47 R C -0.184 176.035 176.300 -0.135 0.000 1.018 47 R CA 0.094 56.152 56.100 -0.071 0.000 1.072 47 R CB -0.015 30.243 30.300 -0.070 0.000 0.953 47 R HN 0.497 nan 8.270 nan 0.000 0.419 48 D N 2.182 122.508 120.400 -0.122 0.000 2.402 48 D HA 0.018 4.658 4.640 -0.001 0.000 0.235 48 D C -0.123 175.883 176.300 -0.490 0.000 1.226 48 D CA 0.087 53.930 54.000 -0.261 0.000 0.918 48 D CB 0.403 41.196 40.800 -0.012 0.000 1.043 48 D HN 0.499 nan 8.370 nan 0.000 0.506 49 T N 0.999 114.864 114.554 -1.147 0.000 3.415 49 T HA 0.254 4.603 4.350 -0.001 0.000 0.282 49 T C 0.526 174.777 174.700 -0.748 0.000 1.007 49 T CA -0.516 61.126 62.100 -0.763 0.000 0.958 49 T CB -0.547 68.014 68.868 -0.512 0.000 1.171 49 T HN 0.159 nan 8.240 nan 0.000 0.500 50 F N 0.493 120.477 119.950 0.056 0.000 2.102 50 F HA 0.197 4.724 4.527 -0.001 0.000 0.254 50 F C 2.532 178.370 175.800 0.063 0.000 0.975 50 F CA 0.272 58.310 58.000 0.065 0.000 1.176 50 F CB -1.017 38.035 39.000 0.087 0.000 1.358 50 F HN 0.196 nan 8.300 nan 0.000 0.728 51 T N -0.878 113.810 114.554 0.223 0.000 2.987 51 T HA -0.197 4.152 4.350 -0.001 0.000 0.269 51 T C 0.484 175.173 174.700 -0.018 0.000 1.158 51 T CA 1.437 63.538 62.100 0.002 0.000 1.094 51 T CB -0.648 68.058 68.868 -0.270 0.000 0.818 51 T HN 0.229 nan 8.240 nan 0.000 0.574 52 N N 0.534 119.249 118.700 0.024 0.000 2.519 52 N HA 0.279 5.018 4.740 -0.001 0.000 0.291 52 N C -2.793 172.734 175.510 0.028 0.000 1.107 52 N CA -1.689 51.371 53.050 0.016 0.000 0.904 52 N CB 2.436 40.913 38.487 -0.017 0.000 1.500 52 N HN -0.158 nan 8.380 nan 0.000 0.510 53 P HA -0.083 nan 4.420 nan 0.000 0.213 53 P C 0.671 177.984 177.300 0.021 0.000 1.170 53 P CA 1.396 64.521 63.100 0.042 0.000 0.898 53 P CB 0.531 32.258 31.700 0.045 0.000 0.787 54 E N -0.030 120.181 120.200 0.018 0.000 2.147 54 E HA -0.185 4.164 4.350 -0.001 0.000 0.199 54 E C 0.477 177.080 176.600 0.004 0.000 1.005 54 E CA 1.178 57.585 56.400 0.011 0.000 0.810 54 E CB -0.862 28.846 29.700 0.012 0.000 0.736 54 E HN 0.485 nan 8.360 nan 0.000 0.460 55 E N -0.462 119.736 120.200 -0.003 0.000 2.069 55 E HA 0.285 4.634 4.350 -0.001 0.000 0.254 55 E C 0.661 177.234 176.600 -0.044 0.000 1.088 55 E CA -0.075 56.315 56.400 -0.016 0.000 1.017 55 E CB 0.768 30.457 29.700 -0.017 0.000 1.226 55 E HN 0.274 nan 8.360 nan 0.000 0.458 56 G N 2.299 111.080 108.800 -0.031 0.000 2.673 56 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.208 56 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.208 56 G C 0.281 175.153 174.900 -0.047 0.000 1.128 56 G CA -0.059 45.016 45.100 -0.042 0.000 0.805 56 G HN 0.470 nan 8.290 nan 0.000 0.526 57 D N -0.647 119.738 120.400 -0.026 0.000 2.269 57 D HA 0.431 5.071 4.640 -0.001 0.000 0.244 57 D C 0.158 176.454 176.300 -0.007 0.000 0.992 57 D CA -0.840 53.150 54.000 -0.016 0.000 0.894 57 D CB 1.460 42.257 40.800 -0.005 0.000 1.248 57 D HN -0.016 nan 8.370 nan 0.000 0.468 58 L N 1.278 122.502 121.223 0.002 0.000 2.990 58 L HA 0.351 4.691 4.340 -0.001 0.000 0.231 58 L C 0.067 176.960 176.870 0.039 0.000 1.341 58 L CA -0.434 54.423 54.840 0.029 0.000 1.208 58 L CB -1.243 40.832 42.059 0.028 0.000 1.571 58 L HN 0.320 nan 8.230 nan 0.000 0.453 71 Y N 1.572 121.619 120.300 -0.421 0.000 2.492 71 Y HA 0.763 5.313 4.550 -0.001 0.000 0.346 71 Y C -2.259 173.289 175.900 -0.587 0.000 0.997 71 Y CA -0.933 56.963 58.100 -0.340 0.000 1.025 71 Y CB 1.434 39.673 38.460 -0.369 0.000 1.263 71 Y HN 0.845 nan 8.280 nan 0.000 0.454 72 Y N 3.250 122.977 120.300 -0.955 0.000 2.499 72 Y HA 0.569 5.118 4.550 -0.001 0.000 0.347 72 Y C -0.987 174.426 175.900 -0.811 0.000 0.987 72 Y CA -1.248 56.435 58.100 -0.696 0.000 1.044 72 Y CB 2.211 40.471 38.460 -0.333 0.000 1.245 72 Y HN 0.592 nan 8.280 nan 0.000 0.461 73 D N -0.283 119.954 120.400 -0.273 0.000 2.127 73 D HA 0.074 4.713 4.640 -0.001 0.000 0.167 73 D C 0.008 176.342 176.300 0.056 0.000 1.210 73 D CA -0.006 53.934 54.000 -0.101 0.000 0.976 73 D CB 0.510 41.274 40.800 -0.059 0.000 1.975 73 D HN 0.416 nan 8.370 nan 0.000 0.527 74 S N 1.001 116.732 115.700 0.051 0.000 2.423 74 S HA -0.161 4.308 4.470 -0.001 0.000 0.231 74 S C 1.948 176.595 174.600 0.078 0.000 1.014 74 S CA 1.517 59.754 58.200 0.062 0.000 0.965 74 S CB -0.561 62.660 63.200 0.035 0.000 0.785 74 S HN 0.604 nan 8.310 nan 0.000 0.495 75 T N -1.450 113.160 114.554 0.094 0.000 2.962 75 T HA -0.082 4.267 4.350 -0.001 0.000 0.270 75 T C 0.658 175.435 174.700 0.129 0.000 1.088 75 T CA 0.236 62.392 62.100 0.094 0.000 1.127 75 T CB -0.994 67.933 68.868 0.099 0.000 0.883 75 T HN 0.450 nan 8.240 nan 0.000 0.493 76 Y N 2.537 122.885 120.300 0.081 0.000 2.712 76 Y HA 0.303 4.852 4.550 -0.001 0.000 0.333 76 Y C 0.756 176.702 175.900 0.076 0.000 1.225 76 Y CA -1.609 56.565 58.100 0.123 0.000 1.499 76 Y CB 0.050 38.628 38.460 0.196 0.000 1.288 76 Y HN 0.202 nan 8.280 nan 0.000 0.575 77 L N 4.387 125.078 121.223 -0.887 0.000 3.717 77 L HA -0.330 4.010 4.340 -0.001 0.000 0.414 77 L C 0.778 177.422 176.870 -0.376 0.000 1.228 77 L CA 1.581 55.924 54.840 -0.829 0.000 0.918 77 L CB -1.889 39.465 42.059 -1.176 0.000 1.865 77 L HN 0.806 nan 8.230 nan 0.000 0.922 78 S N -3.700 111.878 115.700 -0.203 0.000 2.517 78 S HA 0.184 4.654 4.470 -0.001 0.000 0.228 78 S C 0.944 175.499 174.600 -0.074 0.000 1.060 78 S CA 0.397 58.538 58.200 -0.099 0.000 0.937 78 S CB -0.269 62.911 63.200 -0.032 0.000 0.840 78 S HN 0.830 nan 8.310 nan 0.000 0.546 79 T N 1.196 115.716 114.554 -0.056 0.000 2.855 79 T HA 0.195 4.544 4.350 -0.001 0.000 0.322 79 T C 0.239 174.901 174.700 -0.064 0.000 1.088 79 T CA 0.181 62.265 62.100 -0.026 0.000 1.104 79 T CB 0.170 69.034 68.868 -0.006 0.000 0.996 79 T HN 0.081 nan 8.240 nan 0.000 0.549 80 D N 0.816 121.221 120.400 0.008 0.000 2.178 80 D HA -0.062 4.577 4.640 -0.001 0.000 0.202 80 D C 1.951 178.233 176.300 -0.030 0.000 0.974 80 D CA 0.940 54.960 54.000 0.033 0.000 0.841 80 D CB -0.141 40.794 40.800 0.225 0.000 0.953 80 D HN 0.525 nan 8.370 nan 0.000 0.478 81 N N 0.576 119.276 118.700 -0.000 0.000 2.188 81 N HA -0.112 4.627 4.740 -0.001 0.000 0.184 81 N C 1.532 177.019 175.510 -0.039 0.000 1.018 81 N CA 0.640 53.690 53.050 -0.001 0.000 0.858 81 N CB -0.140 38.356 38.487 0.014 0.000 0.989 81 N HN 0.395 nan 8.380 nan 0.000 0.426 82 E N 0.885 121.044 120.200 -0.068 0.000 2.072 82 E HA -0.068 4.281 4.350 -0.001 0.000 0.191 82 E C 1.649 178.173 176.600 -0.127 0.000 0.985 82 E CA 0.858 57.213 56.400 -0.075 0.000 0.801 82 E CB 0.063 29.700 29.700 -0.105 0.000 0.750 82 E HN 0.368 nan 8.360 nan 0.000 0.452 83 K N 0.591 120.819 120.400 -0.287 0.000 2.148 83 K HA -0.162 4.158 4.320 -0.001 0.000 0.204 83 K C 1.794 178.202 176.600 -0.318 0.000 1.050 83 K CA 1.402 57.405 56.287 -0.474 0.000 0.942 83 K CB -0.053 31.803 32.500 -1.074 0.000 0.724 83 K HN 0.054 nan 8.250 nan 0.000 0.446 84 D N 0.986 121.266 120.400 -0.200 0.000 2.123 84 D HA -0.150 4.489 4.640 -0.001 0.000 0.200 84 D C 1.751 178.041 176.300 -0.016 0.000 0.976 84 D CA 1.092 55.069 54.000 -0.038 0.000 0.831 84 D CB -0.052 40.776 40.800 0.046 0.000 0.974 84 D HN 0.029 nan 8.370 nan 0.000 0.469 85 N N -1.344 117.350 118.700 -0.010 0.000 2.120 85 N HA -0.232 4.507 4.740 -0.001 0.000 0.188 85 N C 1.682 177.203 175.510 0.019 0.000 1.024 85 N CA 1.194 54.242 53.050 -0.002 0.000 0.852 85 N CB -0.379 38.106 38.487 -0.002 0.000 1.003 85 N HN 0.289 nan 8.380 nan 0.000 0.424 86 Y N 0.507 120.756 120.300 -0.085 0.000 2.097 86 Y HA -0.171 4.378 4.550 -0.001 0.000 0.282 86 Y C 2.087 177.964 175.900 -0.039 0.000 1.152 86 Y CA 1.548 59.615 58.100 -0.055 0.000 1.136 86 Y CB -0.749 37.669 38.460 -0.070 0.000 0.975 86 Y HN 0.184 nan 8.280 nan 0.000 0.498 87 L N 1.142 122.475 121.223 0.183 0.000 2.042 87 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 87 L C 2.070 178.916 176.870 -0.041 0.000 1.076 87 L CA 1.991 56.860 54.840 0.049 0.000 0.749 87 L CB -0.804 41.178 42.059 -0.128 0.000 0.893 87 L HN 0.191 nan 8.230 nan 0.000 0.432 88 K N -0.744 119.628 120.400 -0.046 0.000 2.148 88 K HA -0.019 4.300 4.320 -0.001 0.000 0.204 88 K C 1.998 178.558 176.600 -0.065 0.000 1.050 88 K CA 0.947 57.205 56.287 -0.048 0.000 0.942 88 K CB -0.529 31.947 32.500 -0.040 0.000 0.724 88 K HN 0.558 nan 8.250 nan 0.000 0.446 89 G N 1.055 109.789 108.800 -0.110 0.000 2.404 89 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.215 89 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.215 89 G C 1.587 176.417 174.900 -0.117 0.000 1.174 89 G CA 0.464 45.472 45.100 -0.154 0.000 0.780 89 G HN 0.057 nan 8.290 nan 0.000 0.537 90 V N 1.096 120.928 119.914 -0.136 0.000 2.295 90 V HA -0.205 3.915 4.120 -0.001 0.000 0.246 90 V C 3.183 179.394 176.094 0.194 0.000 1.049 90 V CA 2.426 64.751 62.300 0.042 0.000 1.024 90 V CB -1.023 30.820 31.823 0.032 0.000 0.648 90 V HN 0.392 nan 8.190 nan 0.000 0.447 91 T N -0.541 114.073 114.554 0.101 0.000 2.665 91 T HA -0.318 4.031 4.350 -0.001 0.000 0.268 91 T C 1.960 176.736 174.700 0.128 0.000 1.035 91 T CA 2.115 64.277 62.100 0.104 0.000 1.151 91 T CB -0.268 68.611 68.868 0.017 0.000 0.862 91 T HN 0.435 nan 8.240 nan 0.000 0.438 92 K N 0.499 120.935 120.400 0.059 0.000 2.063 92 K HA -0.037 4.282 4.320 -0.001 0.000 0.208 92 K C 2.256 178.899 176.600 0.072 0.000 1.048 92 K CA 1.068 57.386 56.287 0.051 0.000 0.928 92 K CB -0.296 32.206 32.500 0.004 0.000 0.713 92 K HN 0.290 nan 8.250 nan 0.000 0.442 93 L N -0.198 121.049 121.223 0.040 0.000 1.989 93 L HA -0.202 4.138 4.340 -0.001 0.000 0.211 93 L C 2.318 179.157 176.870 -0.053 0.000 1.071 93 L CA 1.433 56.249 54.840 -0.041 0.000 0.749 93 L CB -0.572 41.416 42.059 -0.119 0.000 0.890 93 L HN 0.160 nan 8.230 nan 0.000 0.431 94 F N 0.345 120.228 119.950 -0.112 0.000 2.154 94 F HA -0.241 4.285 4.527 -0.002 0.000 0.301 94 F C 2.700 178.446 175.800 -0.090 0.000 1.087 94 F CA 1.288 59.181 58.000 -0.178 0.000 1.274 94 F CB -0.321 38.583 39.000 -0.159 0.000 1.009 94 F HN 0.092 nan 8.300 nan 0.000 0.485 95 E N -0.007 120.312 120.200 0.199 0.000 2.051 95 E HA -0.215 4.135 4.350 -0.001 0.000 0.192 95 E C 2.305 179.010 176.600 0.176 0.000 0.991 95 E CA 1.006 57.524 56.400 0.197 0.000 0.799 95 E CB -0.572 29.217 29.700 0.147 0.000 0.748 95 E HN 0.364 nan 8.360 nan 0.000 0.449 96 R N 0.551 121.113 120.500 0.103 0.000 2.091 96 R HA -0.090 4.249 4.340 -0.001 0.000 0.238 96 R C 2.488 178.906 176.300 0.198 0.000 1.136 96 R CA 1.176 57.324 56.100 0.080 0.000 0.959 96 R CB -0.272 29.996 30.300 -0.054 0.000 0.856 96 R HN 0.130 nan 8.270 nan 0.000 0.437 97 I N -0.399 120.242 120.570 0.120 0.000 2.142 97 I HA -0.295 3.875 4.170 -0.001 0.000 0.240 97 I C 2.065 178.236 176.117 0.091 0.000 1.078 97 I CA 1.260 62.643 61.300 0.139 0.000 1.343 97 I CB -0.393 37.486 38.000 -0.202 0.000 1.046 97 I HN 0.249 nan 8.210 nan 0.000 0.405 98 Y N 1.823 122.073 120.300 -0.082 0.000 2.403 98 Y HA -0.268 4.281 4.550 -0.002 0.000 0.291 98 Y C 2.796 178.715 175.900 0.033 0.000 1.143 98 Y CA 1.398 59.452 58.100 -0.076 0.000 1.257 98 Y CB -0.262 38.153 38.460 -0.075 0.000 0.984 98 Y HN 0.262 nan 8.280 nan 0.000 0.550 99 S N -1.279 114.489 115.700 0.115 0.000 2.474 99 S HA -0.065 4.404 4.470 -0.001 0.000 0.235 99 S C 0.918 175.542 174.600 0.040 0.000 0.997 99 S CA 0.518 58.766 58.200 0.079 0.000 0.949 99 S CB -1.232 62.052 63.200 0.140 0.000 0.766 99 S HN 0.431 nan 8.310 nan 0.000 0.517 100 T N -0.022 114.558 114.554 0.044 0.000 2.867 100 T HA 0.461 4.810 4.350 -0.001 0.000 0.282 100 T C 0.021 174.662 174.700 -0.098 0.000 1.000 100 T CA -0.514 61.625 62.100 0.065 0.000 1.042 100 T CB 1.431 70.351 68.868 0.086 0.000 0.973 100 T HN 0.044 nan 8.240 nan 0.000 0.465 101 D N 1.302 121.705 120.400 0.006 0.000 2.133 101 D HA -0.143 4.496 4.640 -0.001 0.000 0.195 101 D C 1.789 177.925 176.300 -0.273 0.000 0.997 101 D CA 0.713 54.672 54.000 -0.068 0.000 0.840 101 D CB -0.308 40.558 40.800 0.111 0.000 0.947 101 D HN 0.357 nan 8.370 nan 0.000 0.452 102 L N 0.930 121.749 121.223 -0.674 0.000 1.976 102 L HA 0.041 4.380 4.340 -0.001 0.000 0.209 102 L C 2.323 178.884 176.870 -0.515 0.000 1.071 102 L CA 2.264 56.562 54.840 -0.903 0.000 0.746 102 L CB -1.133 39.778 42.059 -1.914 0.000 0.890 102 L HN 0.135 nan 8.230 nan 0.000 0.432 103 G N -1.115 107.512 108.800 -0.289 0.000 2.432 103 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.219 103 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.219 103 G C 1.819 176.590 174.900 -0.215 0.000 1.135 103 G CA 0.768 45.814 45.100 -0.090 0.000 0.767 103 G HN 0.385 nan 8.290 nan 0.000 0.550 104 R N -0.426 119.902 120.500 -0.288 0.000 2.073 104 R HA -0.010 4.329 4.340 -0.001 0.000 0.234 104 R C 2.653 178.865 176.300 -0.147 0.000 1.134 104 R CA 1.591 57.482 56.100 -0.348 0.000 0.952 104 R CB -0.259 29.803 30.300 -0.397 0.000 0.850 104 R HN 0.391 nan 8.270 nan 0.000 0.433 105 M N 0.158 119.668 119.600 -0.151 0.000 2.099 105 M HA -0.172 4.308 4.480 -0.001 0.000 0.262 105 M C 2.279 178.499 176.300 -0.132 0.000 1.067 105 M CA 1.185 56.454 55.300 -0.051 0.000 1.124 105 M CB -0.400 32.228 32.600 0.047 0.000 1.353 105 M HN 0.193 nan 8.290 nan 0.000 0.410 106 L N 0.880 121.790 121.223 -0.521 0.000 2.042 106 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 106 L C 2.061 178.764 176.870 -0.278 0.000 1.076 106 L CA 1.885 56.245 54.840 -0.799 0.000 0.749 106 L CB -0.691 40.840 42.059 -0.879 0.000 0.893 106 L HN 0.257 nan 8.230 nan 0.000 0.432 107 L N -1.135 119.982 121.223 -0.176 0.000 2.017 107 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 107 L C 2.411 179.348 176.870 0.112 0.000 1.073 107 L CA 1.862 56.666 54.840 -0.060 0.000 0.745 107 L CB -1.083 40.896 42.059 -0.133 0.000 0.894 107 L HN 0.285 nan 8.230 nan 0.000 0.432 108 T N -0.700 113.943 114.554 0.149 0.000 2.635 108 T HA -0.215 4.134 4.350 -0.001 0.000 0.267 108 T C 2.100 176.910 174.700 0.182 0.000 1.040 108 T CA 1.851 64.068 62.100 0.195 0.000 1.156 108 T CB -0.239 68.728 68.868 0.165 0.000 0.863 108 T HN 0.307 nan 8.240 nan 0.000 0.430 109 S N 1.169 116.967 115.700 0.163 0.000 2.374 109 S HA -0.073 4.396 4.470 -0.001 0.000 0.227 109 S C 2.048 176.825 174.600 0.294 0.000 1.037 109 S CA 1.133 59.471 58.200 0.229 0.000 1.024 109 S CB -0.506 62.835 63.200 0.235 0.000 0.861 109 S HN 0.447 nan 8.310 nan 0.000 0.456 110 I N 1.186 121.884 120.570 0.212 0.000 2.252 110 I HA -0.131 4.039 4.170 -0.001 0.000 0.245 110 I C 2.159 178.407 176.117 0.218 0.000 1.102 110 I CA 0.840 62.276 61.300 0.226 0.000 1.385 110 I CB -0.578 37.511 38.000 0.149 0.000 1.064 110 I HN 0.157 nan 8.210 nan 0.000 0.414 111 V N 1.151 121.196 119.914 0.218 0.000 2.332 111 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 111 V C 2.483 178.663 176.094 0.143 0.000 1.055 111 V CA 1.881 64.306 62.300 0.210 0.000 1.038 111 V CB -0.881 31.092 31.823 0.250 0.000 0.651 111 V HN 0.413 nan 8.190 nan 0.000 0.450 112 R N 0.768 121.352 120.500 0.140 0.000 2.148 112 R HA 0.007 4.346 4.340 -0.001 0.000 0.227 112 R C 1.806 178.095 176.300 -0.019 0.000 1.103 112 R CA 0.902 57.042 56.100 0.068 0.000 0.983 112 R CB -0.570 29.796 30.300 0.110 0.000 0.874 112 R HN 0.537 nan 8.270 nan 0.000 0.451 113 G N 2.334 111.151 108.800 0.029 0.000 3.084 113 G HA2 0.066 4.026 3.960 -0.001 0.000 0.254 113 G HA3 0.066 4.026 3.960 -0.001 0.000 0.254 113 G C 0.110 174.945 174.900 -0.108 0.000 0.834 113 G CA -0.256 44.716 45.100 -0.214 0.000 1.999 113 G HN 0.168 nan 8.290 nan 0.000 0.611 114 I N 1.472 121.990 120.570 -0.086 0.000 2.494 114 I HA 0.077 4.247 4.170 -0.001 0.000 0.289 114 I C -1.822 174.421 176.117 0.211 0.000 1.106 114 I CA -1.700 59.625 61.300 0.041 0.000 1.369 114 I CB 0.848 38.808 38.000 -0.067 0.000 1.410 114 I HN 0.064 nan 8.210 nan 0.000 0.523 115 P HA -0.167 nan 4.420 nan 0.000 0.257 115 P C -0.172 177.406 177.300 0.463 0.000 1.162 115 P CA 0.188 63.471 63.100 0.306 0.000 0.762 115 P CB 0.122 31.977 31.700 0.259 0.000 0.753 116 F N 3.883 123.963 119.950 0.217 0.000 2.628 116 F HA 0.019 4.545 4.527 -0.001 0.000 0.362 116 F C 0.151 175.969 175.800 0.030 0.000 1.148 116 F CA 0.078 57.997 58.000 -0.135 0.000 1.352 116 F CB 0.228 38.947 39.000 -0.467 0.000 1.081 116 F HN 0.364 nan 8.300 nan 0.000 0.605 117 W N 5.651 126.194 121.300 -1.263 0.000 1.664 117 W HA 0.420 5.079 4.660 -0.001 0.000 0.428 117 W C 0.459 176.419 176.519 -0.932 0.000 0.726 117 W CA -0.832 56.080 57.345 -0.722 0.000 1.774 117 W CB 0.628 29.906 29.460 -0.304 0.000 1.801 117 W HN 0.631 nan 8.180 nan 0.000 0.243 118 G N 0.428 108.915 108.800 -0.521 0.000 4.943 118 G HA2 0.385 4.344 3.960 -0.001 0.000 0.315 118 G HA3 0.385 4.344 3.960 -0.001 0.000 0.315 118 G C 0.739 175.575 174.900 -0.106 0.000 1.437 118 G CA -0.151 44.773 45.100 -0.294 0.000 1.027 118 G HN 0.441 nan 8.290 nan 0.000 0.567 119 G N -0.087 108.636 108.800 -0.127 0.000 2.939 119 G HA2 0.219 4.179 3.960 -0.001 0.000 0.216 119 G HA3 0.219 4.179 3.960 -0.001 0.000 0.216 119 G C 0.862 175.757 174.900 -0.009 0.000 1.125 119 G CA 0.487 45.555 45.100 -0.053 0.000 0.766 119 G HN 0.628 nan 8.290 nan 0.000 0.541 120 S N 0.589 116.275 115.700 -0.023 0.000 2.572 120 S HA 0.252 4.721 4.470 -0.001 0.000 0.279 120 S C 1.751 176.377 174.600 0.043 0.000 1.341 120 S CA 0.676 58.881 58.200 0.009 0.000 1.043 120 S CB 1.013 64.224 63.200 0.018 0.000 0.887 120 S HN 0.366 nan 8.310 nan 0.000 0.516 121 T N 2.622 117.202 114.554 0.043 0.000 3.144 121 T HA 0.345 4.694 4.350 -0.001 0.000 0.249 121 T C 0.258 174.988 174.700 0.049 0.000 1.089 121 T CA -0.063 62.069 62.100 0.053 0.000 0.989 121 T CB -0.682 68.213 68.868 0.045 0.000 0.992 121 T HN 0.520 nan 8.240 nan 0.000 0.540 122 I N 1.382 121.980 120.570 0.047 0.000 2.468 122 I HA 0.298 4.467 4.170 -0.001 0.000 0.285 122 I C 0.415 176.565 176.117 0.054 0.000 1.039 122 I CA -0.843 60.485 61.300 0.046 0.000 1.074 122 I CB 1.980 40.003 38.000 0.039 0.000 1.228 122 I HN -0.080 nan 8.210 nan 0.000 0.436 123 D N 2.806 123.241 120.400 0.058 0.000 2.354 123 D HA -0.179 4.461 4.640 -0.001 0.000 0.216 123 D C 1.691 178.030 176.300 0.065 0.000 0.970 123 D CA 1.517 55.557 54.000 0.067 0.000 0.905 123 D CB 0.420 41.257 40.800 0.062 0.000 0.903 123 D HN 0.577 nan 8.370 nan 0.000 0.508 124 T N -1.046 113.541 114.554 0.055 0.000 3.057 124 T HA 0.026 4.375 4.350 -0.001 0.000 0.254 124 T C 0.317 175.053 174.700 0.061 0.000 1.094 124 T CA 0.042 62.175 62.100 0.053 0.000 1.088 124 T CB 0.158 69.051 68.868 0.042 0.000 0.934 124 T HN 0.077 nan 8.240 nan 0.000 0.497 125 E N 1.435 121.672 120.200 0.061 0.000 2.134 125 E HA 0.297 4.646 4.350 -0.001 0.000 0.278 125 E C -1.271 175.376 176.600 0.079 0.000 0.959 125 E CA -0.534 55.907 56.400 0.067 0.000 0.783 125 E CB 1.700 31.432 29.700 0.053 0.000 1.095 125 E HN 0.118 nan 8.360 nan 0.000 0.399 126 L N 4.719 126.011 121.223 0.114 0.000 2.328 126 L HA 0.194 4.533 4.340 -0.001 0.000 0.280 126 L C -0.361 176.670 176.870 0.269 0.000 1.111 126 L CA 0.282 55.215 54.840 0.155 0.000 0.909 126 L CB -0.078 42.083 42.059 0.170 0.000 1.277 126 L HN 0.307 nan 8.230 nan 0.000 0.433 127 K N 3.336 123.792 120.400 0.094 0.000 2.267 127 K HA 0.491 4.811 4.320 -0.001 0.000 0.246 127 K C -1.168 175.122 176.600 -0.518 0.000 0.954 127 K CA -0.761 55.448 56.287 -0.131 0.000 0.824 127 K CB 2.315 34.729 32.500 -0.144 0.000 1.167 127 K HN 0.305 nan 8.250 nan 0.000 0.431 128 V N 4.382 123.471 119.914 -1.373 0.000 2.953 128 V HA 0.321 4.441 4.120 -0.001 0.000 0.304 128 V C 0.022 175.733 176.094 -0.639 0.000 1.073 128 V CA -0.499 60.868 62.300 -1.555 0.000 1.064 128 V CB 0.951 31.494 31.823 -2.135 0.000 1.047 128 V HN 0.663 nan 8.190 nan 0.000 0.478 129 I N 4.031 124.374 120.570 -0.379 0.000 2.385 129 I HA 0.290 4.459 4.170 -0.001 0.000 0.294 129 I C 0.798 176.855 176.117 -0.100 0.000 0.988 129 I CA -0.680 60.536 61.300 -0.140 0.000 1.265 129 I CB 1.597 39.598 38.000 0.002 0.000 1.388 129 I HN 0.744 nan 8.210 nan 0.000 0.480 130 D N 2.249 122.613 120.400 -0.061 0.000 2.212 130 D HA -0.258 4.381 4.640 -0.001 0.000 0.197 130 D C 2.044 178.324 176.300 -0.034 0.000 1.004 130 D CA 2.317 56.280 54.000 -0.061 0.000 0.864 130 D CB -1.102 39.661 40.800 -0.061 0.000 1.027 130 D HN 0.766 nan 8.370 nan 0.000 0.455 131 T N 0.091 114.631 114.554 -0.022 0.000 2.731 131 T HA -0.302 4.048 4.350 -0.001 0.000 0.263 131 T C 1.231 176.017 174.700 0.144 0.000 1.033 131 T CA 1.836 63.929 62.100 -0.012 0.000 1.160 131 T CB -0.782 68.166 68.868 0.134 0.000 0.849 131 T HN 0.014 nan 8.240 nan 0.000 0.469 132 N N 1.391 120.181 118.700 0.149 0.000 2.523 132 N HA 0.185 4.924 4.740 -0.001 0.000 0.208 132 N C -0.260 175.322 175.510 0.121 0.000 1.313 132 N CA 0.157 53.315 53.050 0.180 0.000 0.853 132 N CB -0.854 37.730 38.487 0.162 0.000 1.090 132 N HN 0.569 nan 8.380 nan 0.000 0.463 133 C N 0.095 119.443 119.300 0.080 0.000 3.044 133 C HA 0.737 5.196 4.460 -0.001 0.000 0.315 133 C C 0.073 175.063 174.990 0.000 0.000 1.320 133 C CA -1.143 57.891 59.018 0.026 0.000 1.582 133 C CB 1.592 29.328 27.740 -0.008 0.000 2.039 133 C HN 0.351 nan 8.230 nan 0.000 0.466 134 I N -0.911 119.614 120.570 -0.075 0.000 2.686 134 I HA 0.529 4.698 4.170 -0.001 0.000 0.295 134 I C -1.107 174.927 176.117 -0.139 0.000 1.114 134 I CA -0.528 60.690 61.300 -0.137 0.000 1.038 134 I CB 1.723 39.533 38.000 -0.318 0.000 1.238 134 I HN 0.606 nan 8.210 nan 0.000 0.420 135 N N 3.994 122.632 118.700 -0.105 0.000 2.602 135 N HA 0.336 5.075 4.740 -0.001 0.000 0.238 135 N C -0.814 174.661 175.510 -0.057 0.000 1.084 135 N CA -0.510 52.523 53.050 -0.028 0.000 0.952 135 N CB 1.392 39.906 38.487 0.044 0.000 1.244 135 N HN 0.383 nan 8.380 nan 0.000 0.512 136 V N 4.018 123.880 119.914 -0.087 0.000 2.421 136 V HA 0.051 4.170 4.120 -0.001 0.000 0.271 136 V C 0.659 176.764 176.094 0.020 0.000 1.031 136 V CA -0.038 62.213 62.300 -0.081 0.000 1.032 136 V CB -0.223 31.563 31.823 -0.062 0.000 1.009 136 V HN 0.558 nan 8.190 nan 0.000 0.477 137 I N 5.873 126.466 120.570 0.038 0.000 2.396 137 I HA 0.194 4.363 4.170 -0.001 0.000 0.289 137 I C 0.569 176.717 176.117 0.052 0.000 1.056 137 I CA -0.368 60.977 61.300 0.075 0.000 1.365 137 I CB 0.818 38.862 38.000 0.072 0.000 1.407 137 I HN 0.587 nan 8.210 nan 0.000 0.509 138 Q N 7.471 127.294 119.800 0.039 0.000 2.396 138 Q HA 0.216 4.555 4.340 -0.001 0.000 0.221 138 Q C -1.506 174.501 176.000 0.012 0.000 1.025 138 Q CA -1.724 54.092 55.803 0.021 0.000 0.946 138 Q CB 0.057 28.798 28.738 0.005 0.000 1.224 138 Q HN 0.332 nan 8.270 nan 0.000 0.539 139 P HA -0.239 nan 4.420 nan 0.000 0.216 139 P C 0.440 177.732 177.300 -0.012 0.000 1.157 139 P CA 2.050 65.147 63.100 -0.006 0.000 0.880 139 P CB 0.149 31.845 31.700 -0.007 0.000 0.791 140 D N -2.364 118.030 120.400 -0.010 0.000 2.084 140 D HA -0.013 4.626 4.640 -0.001 0.000 0.196 140 D C 1.726 178.021 176.300 -0.007 0.000 0.985 140 D CA 1.991 55.984 54.000 -0.011 0.000 0.826 140 D CB -0.996 39.796 40.800 -0.012 0.000 0.978 140 D HN 0.314 nan 8.370 nan 0.000 0.456 141 G N -0.751 108.052 108.800 0.005 0.000 3.758 141 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.206 141 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.206 141 G C 0.089 175.030 174.900 0.068 0.000 0.946 141 G CA 0.097 45.212 45.100 0.025 0.000 0.885 141 G HN 0.629 nan 8.290 nan 0.000 0.392 142 S N 1.059 116.775 115.700 0.027 0.000 2.563 142 S HA 0.329 4.799 4.470 -0.001 0.000 0.294 142 S C 0.188 174.796 174.600 0.014 0.000 1.279 142 S CA 0.233 58.420 58.200 -0.021 0.000 1.069 142 S CB -0.104 63.042 63.200 -0.089 0.000 0.828 142 S HN 1.220 nan 8.310 nan 0.000 0.497 143 Y N 1.525 121.806 120.300 -0.031 0.000 2.751 143 Y HA 0.482 5.032 4.550 -0.001 0.000 0.333 143 Y C 0.483 176.360 175.900 -0.039 0.000 1.122 143 Y CA -1.276 56.801 58.100 -0.038 0.000 1.367 143 Y CB 0.166 38.599 38.460 -0.044 0.000 1.242 143 Y HN 0.758 nan 8.280 nan 0.000 0.505 144 R N 2.018 122.483 120.500 -0.058 0.000 2.679 144 R HA 0.154 4.493 4.340 -0.001 0.000 0.268 144 R C -0.333 175.953 176.300 -0.023 0.000 1.044 144 R CA 0.050 56.105 56.100 -0.074 0.000 1.105 144 R CB 0.679 30.955 30.300 -0.040 0.000 0.989 144 R HN 0.685 nan 8.270 nan 0.000 0.447 145 S N 1.864 117.546 115.700 -0.030 0.000 2.457 145 S HA 0.134 4.603 4.470 -0.001 0.000 0.289 145 S C -0.875 173.722 174.600 -0.005 0.000 1.163 145 S CA -0.565 57.630 58.200 -0.009 0.000 1.078 145 S CB 0.801 63.996 63.200 -0.008 0.000 0.987 145 S HN 0.631 nan 8.310 nan 0.000 0.482 146 E N 3.840 124.026 120.200 -0.023 0.000 2.244 146 E HA 0.221 4.571 4.350 -0.001 0.000 0.260 146 E C -0.771 175.828 176.600 -0.002 0.000 0.884 146 E CA -0.641 55.758 56.400 -0.002 0.000 0.777 146 E CB 0.898 30.591 29.700 -0.011 0.000 1.197 146 E HN 0.802 nan 8.360 nan 0.000 0.416 147 E N 5.446 125.684 120.200 0.063 0.000 2.366 147 E HA 0.422 4.771 4.350 -0.001 0.000 0.266 147 E C 0.090 176.751 176.600 0.102 0.000 1.051 147 E CA -0.496 55.957 56.400 0.089 0.000 0.884 147 E CB 1.092 30.890 29.700 0.163 0.000 1.006 147 E HN 0.444 nan 8.360 nan 0.000 0.417 148 L N -0.712 120.570 121.223 0.099 0.000 2.510 148 L HA 0.562 4.901 4.340 -0.001 0.000 0.252 148 L C -0.635 176.316 176.870 0.134 0.000 1.091 148 L CA -1.198 53.718 54.840 0.127 0.000 0.888 148 L CB 1.649 43.773 42.059 0.110 0.000 1.507 148 L HN 0.305 nan 8.230 nan 0.000 0.407 149 N N -0.101 118.687 118.700 0.147 0.000 2.684 149 N HA 0.315 5.055 4.740 -0.001 0.000 0.220 149 N C -0.326 175.257 175.510 0.121 0.000 1.037 149 N CA 0.436 53.573 53.050 0.145 0.000 0.975 149 N CB 0.159 38.739 38.487 0.155 0.000 1.426 149 N HN 0.465 nan 8.380 nan 0.000 0.450 150 L N 0.854 122.157 121.223 0.132 0.000 2.330 150 L HA 0.667 5.006 4.340 -0.001 0.000 0.271 150 L C -1.215 175.698 176.870 0.072 0.000 1.013 150 L CA -0.808 54.099 54.840 0.112 0.000 0.816 150 L CB 1.987 44.153 42.059 0.178 0.000 1.287 150 L HN -0.145 nan 8.230 nan 0.000 0.435 151 V N 5.348 125.265 119.914 0.005 0.000 2.655 151 V HA 0.412 4.531 4.120 -0.001 0.000 0.301 151 V C -0.851 175.327 176.094 0.140 0.000 1.082 151 V CA -0.585 61.717 62.300 0.004 0.000 0.899 151 V CB 1.805 33.399 31.823 -0.381 0.000 1.014 151 V HN 0.472 nan 8.190 nan 0.000 0.429 152 I N 6.025 126.744 120.570 0.248 0.000 2.312 152 I HA 0.534 4.703 4.170 -0.001 0.000 0.290 152 I C -0.105 176.246 176.117 0.390 0.000 1.008 152 I CA -0.149 61.348 61.300 0.328 0.000 1.226 152 I CB 1.231 39.458 38.000 0.379 0.000 1.371 152 I HN 0.561 nan 8.210 nan 0.000 0.468 153 I N 3.736 124.543 120.570 0.395 0.000 2.892 153 I HA 0.707 4.876 4.170 -0.001 0.000 0.306 153 I C 0.504 176.837 176.117 0.360 0.000 1.078 153 I CA -0.619 60.899 61.300 0.363 0.000 1.032 153 I CB 2.358 40.571 38.000 0.353 0.000 1.229 153 I HN 0.606 nan 8.210 nan 0.000 0.435 154 G N 4.910 113.819 108.800 0.181 0.000 2.544 154 G HA2 0.333 4.292 3.960 -0.001 0.000 0.242 154 G HA3 0.333 4.292 3.960 -0.001 0.000 0.242 154 G C -2.603 172.424 174.900 0.210 0.000 1.247 154 G CA -0.849 44.352 45.100 0.169 0.000 0.840 154 G HN 0.474 nan 8.290 nan 0.000 0.578 155 P HA 0.010 nan 4.420 nan 0.000 0.270 155 P C 0.591 177.966 177.300 0.125 0.000 1.227 155 P CA -0.134 63.106 63.100 0.233 0.000 0.788 155 P CB 1.241 33.110 31.700 0.281 0.000 0.926 156 S N 0.704 116.449 115.700 0.076 0.000 2.282 156 S HA 0.224 4.694 4.470 -0.001 0.000 0.184 156 S C 1.894 176.502 174.600 0.014 0.000 1.310 156 S CA 0.609 58.814 58.200 0.009 0.000 1.682 156 S CB -0.866 62.334 63.200 -0.001 0.000 0.641 156 S HN 0.482 nan 8.310 nan 0.000 0.404 157 A N 0.496 123.326 122.820 0.016 0.000 1.873 157 A HA 0.045 4.364 4.320 -0.001 0.000 0.215 157 A C 1.081 178.610 177.584 -0.091 0.000 1.186 157 A CA 1.679 53.747 52.037 0.052 0.000 0.616 157 A CB -1.000 18.086 19.000 0.143 0.000 0.823 157 A HN 0.734 nan 8.150 nan 0.000 0.442 158 D N -0.008 120.279 120.400 -0.189 0.000 2.508 158 D HA 0.302 4.942 4.640 -0.001 0.000 0.224 158 D C 1.015 177.137 176.300 -0.296 0.000 1.171 158 D CA -0.187 53.502 54.000 -0.517 0.000 1.006 158 D CB -0.552 40.040 40.800 -0.345 0.000 1.073 158 D HN 0.372 nan 8.370 nan 0.000 0.513 159 I N 2.591 122.975 120.570 -0.311 0.000 2.231 159 I HA -0.334 3.835 4.170 -0.001 0.000 0.251 159 I C 1.834 177.863 176.117 -0.147 0.000 1.076 159 I CA 1.172 62.358 61.300 -0.190 0.000 1.347 159 I CB -0.461 37.321 38.000 -0.364 0.000 1.038 159 I HN 0.603 nan 8.210 nan 0.000 0.429 160 I N -1.492 118.923 120.570 -0.258 0.000 3.891 160 I HA 0.122 4.291 4.170 -0.001 0.000 0.331 160 I C 1.032 176.968 176.117 -0.303 0.000 1.406 160 I CA -0.167 60.916 61.300 -0.362 0.000 1.139 160 I CB -0.164 37.672 38.000 -0.273 0.000 1.056 160 I HN 0.044 nan 8.210 nan 0.000 0.399 161 Q N 2.124 121.882 119.800 -0.070 0.000 3.150 161 Q HA 0.258 4.597 4.340 -0.001 0.000 0.297 161 Q C -0.743 175.418 176.000 0.269 0.000 1.382 161 Q CA -0.487 55.336 55.803 0.033 0.000 1.059 161 Q CB -0.299 28.457 28.738 0.030 0.000 1.559 161 Q HN 0.277 nan 8.270 nan 0.000 0.548 162 F N 1.897 121.971 119.950 0.206 0.000 2.563 162 F HA 0.267 4.793 4.527 -0.001 0.000 0.363 162 F C 0.789 176.721 175.800 0.218 0.000 1.123 162 F CA -0.381 57.782 58.000 0.272 0.000 1.307 162 F CB 0.127 39.365 39.000 0.396 0.000 1.115 162 F HN 0.503 nan 8.300 nan 0.000 0.592 163 E N 0.349 120.793 120.200 0.406 0.000 2.392 163 E HA 0.378 4.727 4.350 -0.001 0.000 0.281 163 E C -2.129 174.599 176.600 0.213 0.000 1.088 163 E CA -1.078 55.480 56.400 0.264 0.000 0.850 163 E CB 1.244 31.052 29.700 0.179 0.000 1.267 163 E HN 0.532 nan 8.360 nan 0.000 0.438 164 C N 2.715 122.108 119.300 0.156 0.000 2.251 164 C HA 0.618 5.077 4.460 -0.001 0.000 0.323 164 C C -0.740 174.314 174.990 0.106 0.000 1.241 164 C CA -0.175 58.929 59.018 0.143 0.000 1.601 164 C CB -0.882 26.944 27.740 0.143 0.000 2.251 164 C HN 0.644 nan 8.230 nan 0.000 0.488 165 K N 4.159 124.630 120.400 0.119 0.000 2.385 165 K HA 0.856 5.176 4.320 -0.001 0.000 0.248 165 K C -0.923 175.712 176.600 0.059 0.000 0.955 165 K CA -0.245 56.074 56.287 0.053 0.000 0.816 165 K CB 1.868 34.361 32.500 -0.013 0.000 1.250 165 K HN 0.649 nan 8.250 nan 0.000 0.434 166 S N 0.582 116.278 115.700 -0.006 0.000 2.618 166 S HA 0.568 5.038 4.470 -0.001 0.000 0.277 166 S C -0.798 173.734 174.600 -0.114 0.000 1.138 166 S CA -0.932 57.278 58.200 0.016 0.000 0.844 166 S CB 0.460 63.770 63.200 0.183 0.000 1.127 166 S HN 0.406 nan 8.310 nan 0.000 0.474 167 F N 1.742 121.749 119.950 0.094 0.000 2.495 167 F HA 0.482 5.008 4.527 -0.001 0.000 0.365 167 F C 1.512 177.373 175.800 0.101 0.000 1.090 167 F CA 0.592 58.627 58.000 0.057 0.000 1.235 167 F CB 0.356 39.387 39.000 0.052 0.000 1.119 167 F HN 0.887 nan 8.300 nan 0.000 0.562 168 G N 2.268 111.242 108.800 0.290 0.000 2.380 168 G HA2 0.197 4.156 3.960 -0.001 0.000 0.262 168 G HA3 0.197 4.156 3.960 -0.001 0.000 0.262 168 G C -0.698 174.330 174.900 0.214 0.000 1.243 168 G CA -0.273 44.955 45.100 0.213 0.000 0.865 168 G HN 0.754 nan 8.290 nan 0.000 0.513 169 H N 1.102 120.253 119.070 0.135 0.000 2.581 169 H HA 0.125 4.681 4.556 -0.001 0.000 0.369 169 H C 1.407 176.785 175.328 0.083 0.000 1.351 169 H CA -0.091 56.024 56.048 0.112 0.000 1.434 169 H CB 1.188 31.024 29.762 0.123 0.000 1.558 169 H HN 0.436 nan 8.280 nan 0.000 0.608 170 D N 0.611 120.414 120.400 -0.996 0.000 2.123 170 D HA -0.126 4.513 4.640 -0.001 0.000 0.196 170 D C 1.027 177.243 176.300 -0.140 0.000 0.992 170 D CA 1.924 55.621 54.000 -0.505 0.000 0.833 170 D CB 0.257 40.718 40.800 -0.566 0.000 0.954 170 D HN 0.287 nan 8.370 nan 0.000 0.455 171 V N -0.835 119.139 119.914 0.101 0.000 4.060 171 V HA 0.104 4.223 4.120 -0.001 0.000 0.170 171 V C 0.248 176.495 176.094 0.254 0.000 1.358 171 V CA 0.016 62.426 62.300 0.185 0.000 1.213 171 V CB -0.295 31.613 31.823 0.142 0.000 1.269 171 V HN 0.143 nan 8.190 nan 0.000 0.591 172 L N 1.970 123.390 121.223 0.329 0.000 2.525 172 L HA 0.305 4.644 4.340 -0.001 0.000 0.278 172 L C -0.126 176.814 176.870 0.116 0.000 1.218 172 L CA 0.369 55.281 54.840 0.118 0.000 0.878 172 L CB -0.245 41.788 42.059 -0.043 0.000 1.127 172 L HN 0.296 nan 8.230 nan 0.000 0.492 173 N N 4.543 123.283 118.700 0.067 0.000 2.602 173 N HA 0.204 4.943 4.740 -0.001 0.000 0.238 173 N C 0.929 176.481 175.510 0.070 0.000 1.084 173 N CA -0.195 52.912 53.050 0.095 0.000 0.952 173 N CB 1.403 39.951 38.487 0.102 0.000 1.244 173 N HN 0.718 nan 8.380 nan 0.000 0.512 174 L N 0.526 121.812 121.223 0.105 0.000 2.127 174 L HA -0.175 4.164 4.340 -0.001 0.000 0.211 174 L C 2.364 179.340 176.870 0.177 0.000 1.089 174 L CA 1.211 56.137 54.840 0.143 0.000 0.757 174 L CB -0.932 41.260 42.059 0.222 0.000 0.899 174 L HN 0.450 nan 8.230 nan 0.000 0.434 175 T N -2.321 112.334 114.554 0.169 0.000 2.915 175 T HA -0.105 4.245 4.350 -0.001 0.000 0.269 175 T C 1.725 176.524 174.700 0.166 0.000 1.071 175 T CA 0.806 63.008 62.100 0.171 0.000 1.132 175 T CB -0.133 68.824 68.868 0.149 0.000 0.878 175 T HN 0.423 nan 8.240 nan 0.000 0.479 176 R N 0.916 121.524 120.500 0.181 0.000 2.509 176 R HA 0.237 4.577 4.340 -0.001 0.000 0.297 176 R C 0.839 177.371 176.300 0.388 0.000 0.951 176 R CA 0.230 56.495 56.100 0.275 0.000 1.103 176 R CB 0.099 30.560 30.300 0.269 0.000 1.283 176 R HN 0.467 nan 8.270 nan 0.000 0.534 177 N N -0.017 118.800 118.700 0.195 0.000 2.214 177 N HA 0.098 4.837 4.740 -0.001 0.000 0.214 177 N C 1.046 176.577 175.510 0.034 0.000 1.132 177 N CA 0.586 53.677 53.050 0.068 0.000 0.856 177 N CB 1.030 39.378 38.487 -0.231 0.000 1.020 177 N HN 0.183 nan 8.380 nan 0.000 0.509 178 G N -0.167 108.760 108.800 0.212 0.000 2.268 178 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.240 178 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.240 178 G C 0.664 175.747 174.900 0.304 0.000 1.010 178 G CA 0.466 45.732 45.100 0.276 0.000 0.618 178 G HN 0.248 nan 8.290 nan 0.000 0.516 179 Y N 1.074 121.415 120.300 0.069 0.000 2.089 179 Y HA 0.327 4.876 4.550 -0.001 0.000 0.282 179 Y C 2.271 178.320 175.900 0.248 0.000 1.139 179 Y CA 1.809 59.999 58.100 0.150 0.000 1.123 179 Y CB -0.979 37.580 38.460 0.166 0.000 0.980 179 Y HN 1.565 nan 8.280 nan 0.000 0.493 180 G N -0.786 108.249 108.800 0.391 0.000 2.663 180 G HA2 0.189 4.148 3.960 -0.001 0.000 0.686 180 G HA3 0.189 4.148 3.960 -0.001 0.000 0.686 180 G C -0.539 174.534 174.900 0.288 0.000 1.288 180 G CA -0.372 44.905 45.100 0.296 0.000 0.836 180 G HN 0.826 nan 8.290 nan 0.000 0.584 181 S N -1.843 114.010 115.700 0.254 0.000 2.656 181 S HA 0.817 5.286 4.470 -0.001 0.000 0.273 181 S C -0.305 174.448 174.600 0.255 0.000 1.168 181 S CA 0.108 58.464 58.200 0.260 0.000 0.817 181 S CB 1.641 65.002 63.200 0.269 0.000 1.146 181 S HN 1.555 nan 8.310 nan 0.000 0.475 182 T N 2.801 117.528 114.554 0.288 0.000 2.834 182 T HA 0.325 4.674 4.350 -0.001 0.000 0.298 182 T C -0.584 174.308 174.700 0.321 0.000 0.966 182 T CA -0.109 62.157 62.100 0.277 0.000 1.141 182 T CB 0.272 69.325 68.868 0.308 0.000 0.905 182 T HN 0.433 nan 8.240 nan 0.000 0.535 183 Q N 2.648 122.577 119.800 0.215 0.000 2.278 183 Q HA 0.306 4.646 4.340 -0.001 0.000 0.257 183 Q C -1.116 174.984 176.000 0.166 0.000 0.928 183 Q CA -0.294 55.646 55.803 0.228 0.000 0.932 183 Q CB 1.098 29.942 28.738 0.177 0.000 1.221 183 Q HN 0.620 nan 8.270 nan 0.000 0.434 184 Y N 2.315 122.670 120.300 0.091 0.000 2.356 184 Y HA 0.414 4.963 4.550 -0.001 0.000 0.334 184 Y C 0.265 176.234 175.900 0.115 0.000 0.958 184 Y CA -0.554 57.609 58.100 0.105 0.000 1.196 184 Y CB 0.882 39.368 38.460 0.043 0.000 1.137 184 Y HN 0.424 nan 8.280 nan 0.000 0.485 185 I N 4.874 125.598 120.570 0.257 0.000 2.304 185 I HA 0.360 4.529 4.170 -0.001 0.000 0.291 185 I C 0.093 176.379 176.117 0.282 0.000 1.018 185 I CA -0.639 60.797 61.300 0.227 0.000 1.260 185 I CB 0.786 38.872 38.000 0.144 0.000 1.390 185 I HN 0.439 nan 8.210 nan 0.000 0.475 186 R N 5.905 126.580 120.500 0.290 0.000 2.340 186 R HA 0.570 4.909 4.340 -0.001 0.000 0.300 186 R C -1.033 175.490 176.300 0.372 0.000 1.069 186 R CA -0.124 56.169 56.100 0.321 0.000 0.984 186 R CB 0.949 31.419 30.300 0.283 0.000 1.003 186 R HN 0.475 nan 8.270 nan 0.000 0.459 187 F N 0.410 120.419 119.950 0.098 0.000 2.744 187 F HA 0.335 4.861 4.527 -0.002 0.000 0.311 187 F C -1.563 174.205 175.800 -0.054 0.000 1.144 187 F CA -0.578 57.250 58.000 -0.287 0.000 0.938 187 F CB 1.940 40.770 39.000 -0.284 0.000 1.292 187 F HN 0.395 nan 8.300 nan 0.000 0.444 188 S N 4.044 118.845 115.700 -1.498 0.000 2.575 188 S HA 0.614 5.083 4.470 -0.001 0.000 0.278 188 S C -2.772 171.099 174.600 -1.215 0.000 1.139 188 S CA -1.229 56.552 58.200 -0.698 0.000 0.954 188 S CB 2.346 65.657 63.200 0.184 0.000 1.054 188 S HN 0.498 nan 8.310 nan 0.000 0.483 189 P HA 0.343 nan 4.420 nan 0.000 0.266 189 P C -0.352 176.775 177.300 -0.289 0.000 1.381 189 P CA -0.008 62.802 63.100 -0.483 0.000 0.940 189 P CB 0.205 31.706 31.700 -0.331 0.000 1.435 190 D N -0.672 119.583 120.400 -0.242 0.000 2.398 190 D HA 0.185 4.825 4.640 -0.001 0.000 0.210 190 D C 0.110 175.937 176.300 -0.787 0.000 1.094 190 D CA 0.405 54.150 54.000 -0.426 0.000 0.839 190 D CB 0.248 40.808 40.800 -0.400 0.000 0.963 190 D HN 0.190 nan 8.370 nan 0.000 0.506 191 F N -0.480 119.382 119.950 -0.146 0.000 2.613 191 F HA 0.506 5.033 4.527 -0.001 0.000 0.314 191 F C 0.368 176.062 175.800 -0.177 0.000 1.075 191 F CA -0.765 57.124 58.000 -0.186 0.000 0.945 191 F CB 2.471 41.297 39.000 -0.290 0.000 1.310 191 F HN -0.445 nan 8.300 nan 0.000 0.467 192 T N 0.588 115.092 114.554 -0.083 0.000 2.769 192 T HA 0.646 4.996 4.350 -0.001 0.000 0.306 192 T C -1.886 172.587 174.700 -0.378 0.000 1.400 192 T CA -0.650 61.324 62.100 -0.210 0.000 1.007 192 T CB 0.746 69.687 68.868 0.123 0.000 1.392 192 T HN 0.265 nan 8.240 nan 0.000 0.500 193 F N 0.837 120.907 119.950 0.201 0.000 2.450 193 F HA 0.670 5.197 4.527 -0.001 0.000 0.332 193 F C 1.117 177.039 175.800 0.203 0.000 1.093 193 F CA -0.736 57.375 58.000 0.185 0.000 1.003 193 F CB 1.461 40.518 39.000 0.095 0.000 1.151 193 F HN 0.638 nan 8.300 nan 0.000 0.474 194 G N 1.782 110.837 108.800 0.426 0.000 2.389 194 G HA2 0.594 4.553 3.960 -0.001 0.000 0.317 194 G HA3 0.594 4.553 3.960 -0.001 0.000 0.317 194 G C -1.563 173.506 174.900 0.281 0.000 1.137 194 G CA -0.474 44.763 45.100 0.228 0.000 0.870 194 G HN 0.601 nan 8.290 nan 0.000 0.496 195 F N -0.617 119.393 119.950 0.100 0.000 2.613 195 F HA 0.769 5.295 4.527 -0.001 0.000 0.310 195 F C -0.635 175.229 175.800 0.108 0.000 1.085 195 F CA -1.734 56.321 58.000 0.092 0.000 0.945 195 F CB 1.830 40.862 39.000 0.054 0.000 1.298 195 F HN 0.386 nan 8.300 nan 0.000 0.455 196 E N 1.543 121.869 120.200 0.210 0.000 2.313 196 E HA 0.229 4.578 4.350 -0.001 0.000 0.276 196 E C -0.839 175.863 176.600 0.171 0.000 1.031 196 E CA -0.330 56.144 56.400 0.123 0.000 0.857 196 E CB 0.884 30.667 29.700 0.139 0.000 1.040 196 E HN 0.609 nan 8.360 nan 0.000 0.408 197 E N 2.597 122.811 120.200 0.024 0.000 2.366 197 E HA -0.014 4.335 4.350 -0.001 0.000 0.266 197 E C 0.851 177.481 176.600 0.049 0.000 1.015 197 E CA 0.568 56.946 56.400 -0.037 0.000 0.906 197 E CB 0.650 30.190 29.700 -0.267 0.000 0.979 197 E HN 0.477 nan 8.360 nan 0.000 0.443 198 S N 5.138 120.884 115.700 0.077 0.000 2.406 198 S HA -0.261 4.208 4.470 -0.001 0.000 0.242 198 S C 0.632 175.258 174.600 0.043 0.000 1.079 198 S CA 1.480 59.721 58.200 0.068 0.000 1.133 198 S CB -0.563 62.669 63.200 0.054 0.000 1.005 198 S HN 0.707 nan 8.310 nan 0.000 0.443 199 L N 0.805 122.043 121.223 0.024 0.000 3.086 199 L HA -0.216 4.123 4.340 -0.001 0.000 0.560 199 L C 0.204 177.089 176.870 0.026 0.000 1.001 199 L CA 0.556 55.411 54.840 0.024 0.000 1.293 199 L CB -0.588 41.489 42.059 0.029 0.000 1.368 199 L HN 0.623 nan 8.230 nan 0.000 0.663 200 E N 2.038 122.253 120.200 0.025 0.000 2.892 200 E HA 0.352 4.702 4.350 -0.001 0.000 0.160 200 E C 0.557 177.170 176.600 0.021 0.000 0.783 200 E CA -0.556 55.858 56.400 0.022 0.000 0.983 200 E CB 0.485 30.199 29.700 0.024 0.000 1.958 200 E HN 0.239 nan 8.360 nan 0.000 0.371 201 V N 1.630 121.556 119.914 0.019 0.000 2.331 201 V HA -0.131 3.989 4.120 -0.001 0.000 0.242 201 V C 1.572 177.678 176.094 0.020 0.000 1.034 201 V CA 2.018 64.328 62.300 0.017 0.000 1.027 201 V CB -0.547 31.285 31.823 0.014 0.000 0.667 201 V HN 0.655 nan 8.190 nan 0.000 0.457 202 D N -0.535 119.878 120.400 0.023 0.000 2.328 202 D HA -0.028 4.612 4.640 -0.001 0.000 0.226 202 D C 0.722 177.041 176.300 0.032 0.000 1.066 202 D CA 0.181 54.196 54.000 0.026 0.000 0.861 202 D CB -0.435 40.380 40.800 0.025 0.000 0.912 202 D HN 0.318 nan 8.370 nan 0.000 0.521 203 T N 1.449 116.023 114.554 0.033 0.000 2.916 203 T HA -0.033 4.317 4.350 -0.001 0.000 0.303 203 T C 0.381 175.109 174.700 0.046 0.000 1.025 203 T CA -0.383 61.740 62.100 0.039 0.000 1.142 203 T CB 0.230 69.116 68.868 0.030 0.000 0.947 203 T HN 0.228 nan 8.240 nan 0.000 0.544 204 N N 4.618 123.356 118.700 0.063 0.000 2.256 204 N HA -0.066 4.673 4.740 -0.001 0.000 0.277 204 N C -0.953 174.593 175.510 0.060 0.000 1.362 204 N CA -1.229 51.861 53.050 0.067 0.000 0.861 204 N CB 0.702 39.250 38.487 0.101 0.000 1.136 204 N HN 0.383 nan 8.380 nan 0.000 0.492 205 P HA -0.161 nan 4.420 nan 0.000 0.222 205 P C 1.182 178.512 177.300 0.051 0.000 1.147 205 P CA 1.049 64.175 63.100 0.043 0.000 0.790 205 P CB 0.245 31.964 31.700 0.031 0.000 0.780 206 L N -1.437 119.817 121.223 0.052 0.000 2.109 206 L HA -0.061 4.278 4.340 -0.001 0.000 0.207 206 L C 1.121 178.044 176.870 0.089 0.000 1.086 206 L CA 0.053 54.925 54.840 0.053 0.000 0.760 206 L CB -0.976 41.101 42.059 0.031 0.000 0.910 206 L HN -0.036 nan 8.230 nan 0.000 0.437 207 L N 0.609 121.910 121.223 0.130 0.000 2.613 207 L HA -0.085 4.254 4.340 -0.001 0.000 0.304 207 L C 1.134 178.144 176.870 0.233 0.000 1.266 207 L CA 0.913 55.892 54.840 0.231 0.000 0.868 207 L CB -0.482 41.706 42.059 0.215 0.000 1.111 207 L HN -0.001 nan 8.230 nan 0.000 0.515 208 G N 1.384 110.364 108.800 0.300 0.000 2.580 208 G HA2 0.583 4.542 3.960 -0.001 0.000 0.278 208 G HA3 0.583 4.542 3.960 -0.001 0.000 0.278 208 G C -0.382 174.635 174.900 0.195 0.000 1.212 208 G CA -0.054 45.134 45.100 0.147 0.000 0.939 208 G HN 0.972 nan 8.290 nan 0.000 0.513 209 A N -1.367 121.499 122.820 0.076 0.000 2.239 209 A HA 0.920 5.240 4.320 -0.001 0.000 0.303 209 A C 0.957 178.552 177.584 0.018 0.000 1.114 209 A CA 0.600 52.691 52.037 0.090 0.000 0.871 209 A CB 0.110 19.140 19.000 0.049 0.000 1.201 209 A HN 2.675 nan 8.150 nan 0.000 0.506 210 G N -0.359 108.469 108.800 0.045 0.000 2.795 210 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.664 210 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.664 210 G C -0.295 174.606 174.900 0.002 0.000 1.381 210 G CA -0.144 44.951 45.100 -0.007 0.000 0.853 210 G HN 1.377 nan 8.290 nan 0.000 0.545 211 K N -0.344 120.029 120.400 -0.045 0.000 2.350 211 K HA 0.529 4.848 4.320 -0.001 0.000 0.279 211 K C -0.311 176.071 176.600 -0.363 0.000 1.027 211 K CA -0.195 56.032 56.287 -0.100 0.000 0.969 211 K CB 0.750 33.243 32.500 -0.011 0.000 0.954 211 K HN 0.295 nan 8.250 nan 0.000 0.474 212 F N 0.579 120.042 119.950 -0.812 0.000 2.411 212 F HA 0.447 4.973 4.527 -0.001 0.000 0.324 212 F C 0.643 175.829 175.800 -1.024 0.000 1.086 212 F CA -1.013 56.426 58.000 -0.934 0.000 1.028 212 F CB 1.507 39.940 39.000 -0.945 0.000 1.284 212 F HN 0.647 nan 8.300 nan 0.000 0.501 213 A N 0.528 122.919 122.820 -0.714 0.000 2.325 213 A HA 0.600 4.919 4.320 -0.001 0.000 0.333 213 A C -0.657 176.983 177.584 0.094 0.000 1.155 213 A CA -0.607 51.103 52.037 -0.544 0.000 0.814 213 A CB 0.458 18.728 19.000 -1.216 0.000 1.206 213 A HN 0.666 nan 8.150 nan 0.000 0.482 214 T N 1.817 116.556 114.554 0.309 0.000 2.851 214 T HA 0.166 4.515 4.350 -0.001 0.000 0.298 214 T C -0.025 174.915 174.700 0.399 0.000 0.977 214 T CA -0.110 62.230 62.100 0.401 0.000 1.126 214 T CB 0.514 69.615 68.868 0.388 0.000 0.916 214 T HN 0.643 nan 8.240 nan 0.000 0.529 215 D N 4.888 125.524 120.400 0.393 0.000 2.389 215 D HA 0.013 4.652 4.640 -0.001 0.000 0.263 215 D C -0.922 175.541 176.300 0.272 0.000 1.255 215 D CA -1.979 52.271 54.000 0.417 0.000 0.914 215 D CB 1.179 42.126 40.800 0.245 0.000 1.116 215 D HN 0.204 nan 8.370 nan 0.000 0.502 216 P HA -0.190 nan 4.420 nan 0.000 0.222 216 P C 1.000 178.366 177.300 0.111 0.000 1.142 216 P CA 0.869 64.104 63.100 0.225 0.000 0.788 216 P CB 0.189 31.977 31.700 0.147 0.000 0.767 217 A N -0.011 122.794 122.820 -0.026 0.000 1.933 217 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 217 A C 2.450 179.962 177.584 -0.120 0.000 1.175 217 A CA 1.546 53.474 52.037 -0.182 0.000 0.628 217 A CB -1.495 17.244 19.000 -0.435 0.000 0.814 217 A HN 0.099 nan 8.150 nan 0.000 0.444 218 V N -0.191 119.734 119.914 0.017 0.000 2.358 218 V HA -0.210 3.909 4.120 -0.001 0.000 0.246 218 V C 2.741 178.865 176.094 0.049 0.000 1.047 218 V CA 2.425 64.780 62.300 0.092 0.000 1.035 218 V CB -1.231 30.689 31.823 0.161 0.000 0.658 218 V HN 0.615 nan 8.190 nan 0.000 0.452 219 T N 0.615 115.253 114.554 0.139 0.000 2.746 219 T HA -0.199 4.151 4.350 -0.001 0.000 0.267 219 T C 1.879 176.624 174.700 0.076 0.000 1.039 219 T CA 1.885 64.130 62.100 0.243 0.000 1.142 219 T CB -0.332 68.865 68.868 0.548 0.000 0.866 219 T HN 0.314 nan 8.240 nan 0.000 0.444 220 L N 1.510 122.605 121.223 -0.214 0.000 2.027 220 L HA 0.164 4.503 4.340 -0.001 0.000 0.206 220 L C 2.676 179.250 176.870 -0.493 0.000 1.074 220 L CA 1.877 56.314 54.840 -0.672 0.000 0.745 220 L CB -1.147 40.305 42.059 -1.012 0.000 0.898 220 L HN 0.213 nan 8.230 nan 0.000 0.433 221 A N -1.001 121.531 122.820 -0.479 0.000 1.903 221 A HA -0.378 3.941 4.320 -0.001 0.000 0.219 221 A C 2.286 179.634 177.584 -0.393 0.000 1.191 221 A CA 2.181 53.834 52.037 -0.640 0.000 0.638 221 A CB -1.292 17.110 19.000 -0.996 0.000 0.823 221 A HN 0.777 nan 8.150 nan 0.000 0.451 222 H N -0.101 118.802 119.070 -0.278 0.000 2.289 222 H HA -0.141 4.414 4.556 -0.001 0.000 0.296 222 H C 1.920 177.137 175.328 -0.185 0.000 1.091 222 H CA 2.124 58.066 56.048 -0.177 0.000 1.274 222 H CB 0.037 29.782 29.762 -0.028 0.000 1.364 222 H HN 0.445 nan 8.280 nan 0.000 0.490 223 E N 0.331 120.516 120.200 -0.024 0.000 2.204 223 E HA -0.114 4.235 4.350 -0.001 0.000 0.194 223 E C 2.542 179.068 176.600 -0.123 0.000 0.989 223 E CA 0.697 57.103 56.400 0.010 0.000 0.824 223 E CB -0.100 29.614 29.700 0.024 0.000 0.756 223 E HN 0.577 nan 8.360 nan 0.000 0.477 224 L N 0.327 121.397 121.223 -0.254 0.000 2.056 224 L HA -0.100 4.239 4.340 -0.001 0.000 0.207 224 L C 2.502 179.227 176.870 -0.241 0.000 1.078 224 L CA 0.770 55.463 54.840 -0.246 0.000 0.749 224 L CB -0.397 41.445 42.059 -0.362 0.000 0.901 224 L HN 0.083 nan 8.230 nan 0.000 0.433 225 I N -0.852 119.511 120.570 -0.345 0.000 2.179 225 I HA -0.315 3.855 4.170 -0.001 0.000 0.242 225 I C 2.576 178.288 176.117 -0.675 0.000 1.088 225 I CA 1.143 62.159 61.300 -0.474 0.000 1.357 225 I CB -0.591 37.111 38.000 -0.496 0.000 1.051 225 I HN 0.326 nan 8.210 nan 0.000 0.409 226 H N 0.684 119.492 119.070 -0.438 0.000 2.489 226 H HA -0.034 4.522 4.556 -0.001 0.000 0.293 226 H C 2.250 177.497 175.328 -0.134 0.000 1.066 226 H CA 1.322 57.199 56.048 -0.285 0.000 1.305 226 H CB -0.138 29.552 29.762 -0.121 0.000 1.386 226 H HN 0.382 nan 8.280 nan 0.000 0.551 227 A N 1.457 124.276 122.820 -0.001 0.000 1.840 227 A HA -0.184 4.135 4.320 -0.001 0.000 0.214 227 A C 2.422 180.073 177.584 0.112 0.000 1.198 227 A CA 1.484 53.563 52.037 0.070 0.000 0.608 227 A CB -0.378 18.651 19.000 0.047 0.000 0.839 227 A HN 0.619 nan 8.150 nan 0.000 0.443 228 E N -0.085 120.148 120.200 0.056 0.000 2.048 228 E HA -0.324 4.025 4.350 -0.001 0.000 0.202 228 E C 1.749 178.535 176.600 0.311 0.000 1.021 228 E CA 1.725 58.238 56.400 0.189 0.000 0.825 228 E CB -1.042 28.703 29.700 0.075 0.000 0.756 228 E HN 0.819 nan 8.360 nan 0.000 0.454 229 H N 0.863 120.000 119.070 0.112 0.000 2.265 229 H HA -0.096 4.460 4.556 -0.001 0.000 0.293 229 H C 2.454 177.878 175.328 0.161 0.000 1.089 229 H CA 1.525 57.624 56.048 0.085 0.000 1.244 229 H CB -0.142 29.639 29.762 0.032 0.000 1.355 229 H HN 0.093 nan 8.280 nan 0.000 0.485 230 R N 0.407 121.082 120.500 0.291 0.000 2.193 230 R HA -0.085 4.255 4.340 -0.001 0.000 0.229 230 R C 2.221 178.674 176.300 0.256 0.000 1.110 230 R CA 0.782 57.025 56.100 0.237 0.000 0.988 230 R CB -0.026 30.390 30.300 0.194 0.000 0.871 230 R HN 0.341 nan 8.270 nan 0.000 0.458 231 L N -1.374 120.026 121.223 0.295 0.000 2.270 231 L HA -0.048 4.291 4.340 -0.001 0.000 0.210 231 L C 0.944 177.950 176.870 0.227 0.000 1.104 231 L CA 0.689 55.684 54.840 0.258 0.000 0.804 231 L CB 0.091 42.301 42.059 0.250 0.000 0.937 231 L HN 0.155 nan 8.230 nan 0.000 0.450 232 Y N 0.180 120.617 120.300 0.228 0.000 2.495 232 Y HA 0.228 4.778 4.550 -0.001 0.000 0.293 232 Y C 1.700 177.797 175.900 0.328 0.000 1.186 232 Y CA -0.037 58.242 58.100 0.299 0.000 1.266 232 Y CB -0.344 38.308 38.460 0.320 0.000 1.101 232 Y HN 0.201 nan 8.280 nan 0.000 0.517 233 G N 1.774 110.780 108.800 0.343 0.000 2.337 233 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.290 233 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.290 233 G C 0.835 175.800 174.900 0.109 0.000 1.003 233 G CA 1.070 46.322 45.100 0.253 0.000 0.825 233 G HN 0.708 nan 8.290 nan 0.000 0.509 234 I N -2.811 117.737 120.570 -0.037 0.000 3.914 234 I HA 0.712 4.881 4.170 -0.001 0.000 0.333 234 I C 1.081 176.897 176.117 -0.502 0.000 1.449 234 I CA -0.210 60.669 61.300 -0.703 0.000 1.135 234 I CB 0.260 37.986 38.000 -0.457 0.000 1.073 234 I HN 0.248 nan 8.210 nan 0.000 0.401 235 A N 2.168 124.922 122.820 -0.110 0.000 2.524 235 A HA 0.365 4.685 4.320 -0.001 0.000 0.250 235 A C 0.299 177.890 177.584 0.012 0.000 1.078 235 A CA -0.132 51.908 52.037 0.006 0.000 0.761 235 A CB -0.178 18.885 19.000 0.105 0.000 1.012 235 A HN 0.504 nan 8.150 nan 0.000 0.500 236 I N 3.287 123.821 120.570 -0.060 0.000 2.668 236 I HA -0.081 4.088 4.170 -0.001 0.000 0.285 236 I C 1.146 177.221 176.117 -0.070 0.000 1.168 236 I CA -0.126 61.078 61.300 -0.159 0.000 1.424 236 I CB 0.080 37.856 38.000 -0.375 0.000 1.377 236 I HN 0.745 nan 8.210 nan 0.000 0.560 237 N N 9.989 128.659 118.700 -0.050 0.000 2.151 237 N HA -0.090 4.649 4.740 -0.001 0.000 0.265 237 N C -1.433 174.053 175.510 -0.040 0.000 1.254 237 N CA -0.606 52.431 53.050 -0.022 0.000 0.823 237 N CB 0.930 39.398 38.487 -0.032 0.000 1.061 237 N HN 0.378 nan 8.380 nan 0.000 0.472 238 P HA -0.093 nan 4.420 nan 0.000 0.226 238 P C 0.242 177.519 177.300 -0.039 0.000 1.153 238 P CA 1.023 64.112 63.100 -0.018 0.000 0.777 238 P CB 0.050 31.750 31.700 -0.001 0.000 0.794 239 N N -0.859 117.810 118.700 -0.051 0.000 2.398 239 N HA -0.035 4.704 4.740 -0.001 0.000 0.188 239 N C 0.578 176.011 175.510 -0.129 0.000 1.122 239 N CA 0.111 53.121 53.050 -0.067 0.000 0.866 239 N CB -0.417 38.042 38.487 -0.047 0.000 0.970 239 N HN -0.155 nan 8.380 nan 0.000 0.462 240 R N 1.634 122.018 120.500 -0.194 0.000 2.565 240 R HA 0.236 4.575 4.340 -0.001 0.000 0.286 240 R C 0.037 175.995 176.300 -0.569 0.000 1.256 240 R CA -0.421 55.416 56.100 -0.439 0.000 1.238 240 R CB -0.013 30.023 30.300 -0.441 0.000 1.153 240 R HN 0.237 nan 8.270 nan 0.000 0.553 241 V N -0.742 118.968 119.914 -0.341 0.000 3.369 241 V HA 0.703 4.822 4.120 -0.001 0.000 0.301 241 V C -0.460 175.762 176.094 0.213 0.000 1.184 241 V CA -0.920 61.359 62.300 -0.035 0.000 1.013 241 V CB 1.712 33.541 31.823 0.009 0.000 1.230 241 V HN 0.393 nan 8.190 nan 0.000 0.464 242 F N 0.733 120.783 119.950 0.166 0.000 2.915 242 F HA 0.556 5.082 4.527 -0.001 0.000 0.350 242 F C -0.315 175.492 175.800 0.011 0.000 1.248 242 F CA -0.986 57.117 58.000 0.172 0.000 1.084 242 F CB 1.387 40.524 39.000 0.228 0.000 1.391 242 F HN 0.642 nan 8.300 nan 0.000 0.548 243 K N 5.571 125.798 120.400 -0.288 0.000 2.237 243 K HA 0.395 4.715 4.320 -0.001 0.000 0.283 243 K C -0.893 175.557 176.600 -0.249 0.000 1.080 243 K CA -0.055 56.113 56.287 -0.199 0.000 0.965 243 K CB 0.046 32.426 32.500 -0.200 0.000 1.098 243 K HN 0.470 nan 8.250 nan 0.000 0.434 244 V N 4.131 124.064 119.914 0.032 0.000 2.811 244 V HA -0.016 4.104 4.120 -0.001 0.000 0.302 244 V C 0.802 176.913 176.094 0.029 0.000 1.063 244 V CA -0.357 62.004 62.300 0.102 0.000 1.088 244 V CB 1.135 33.024 31.823 0.110 0.000 0.982 244 V HN 0.804 nan 8.190 nan 0.000 0.485 245 N N 2.502 121.224 118.700 0.037 0.000 2.918 245 N HA 0.132 4.872 4.740 -0.001 0.000 0.247 245 N C 0.267 175.801 175.510 0.040 0.000 1.117 245 N CA -0.374 52.688 53.050 0.020 0.000 1.005 245 N CB 0.384 38.878 38.487 0.013 0.000 1.297 245 N HN 0.932 nan 8.380 nan 0.000 0.513 255 L N -2.466 118.780 121.223 0.038 0.000 2.401 255 L HA 0.836 5.175 4.340 -0.001 0.000 0.266 255 L C -0.220 176.682 176.870 0.054 0.000 0.991 255 L CA -1.274 53.594 54.840 0.046 0.000 0.818 255 L CB 1.615 43.715 42.059 0.068 0.000 1.321 255 L HN 0.623 nan 8.230 nan 0.000 0.413 256 E N 1.400 121.628 120.200 0.045 0.000 2.390 256 E HA 0.592 4.941 4.350 -0.001 0.000 0.261 256 E C -1.038 175.616 176.600 0.089 0.000 1.076 256 E CA -0.666 55.770 56.400 0.061 0.000 0.905 256 E CB 1.811 31.531 29.700 0.034 0.000 0.984 256 E HN 0.476 nan 8.360 nan 0.000 0.427 257 V N 2.061 122.047 119.914 0.121 0.000 2.610 257 V HA 0.067 4.187 4.120 -0.001 0.000 0.298 257 V C -0.172 175.999 176.094 0.128 0.000 1.067 257 V CA -0.884 61.462 62.300 0.077 0.000 0.894 257 V CB 1.791 33.639 31.823 0.041 0.000 1.015 257 V HN 0.835 nan 8.190 nan 0.000 0.432 258 S N 4.406 120.148 115.700 0.070 0.000 2.563 258 S HA 0.212 4.681 4.470 -0.001 0.000 0.284 258 S C 0.897 175.652 174.600 0.258 0.000 1.331 258 S CA 0.034 58.307 58.200 0.121 0.000 1.047 258 S CB 0.258 63.486 63.200 0.048 0.000 0.859 258 S HN 0.444 nan 8.310 nan 0.000 0.514 259 F N 1.337 121.302 119.950 0.025 0.000 2.269 259 F HA 0.037 4.564 4.527 -0.001 0.000 0.301 259 F C 2.357 178.152 175.800 -0.010 0.000 1.082 259 F CA 1.221 59.239 58.000 0.030 0.000 1.360 259 F CB -1.207 37.817 39.000 0.040 0.000 1.041 259 F HN 0.751 nan 8.300 nan 0.000 0.512 260 E N 0.569 120.877 120.200 0.179 0.000 2.031 260 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 260 E C 2.134 178.874 176.600 0.235 0.000 0.994 260 E CA 1.507 58.001 56.400 0.156 0.000 0.800 260 E CB -0.196 29.576 29.700 0.119 0.000 0.752 260 E HN 0.103 nan 8.360 nan 0.000 0.447 261 E N 0.384 120.676 120.200 0.154 0.000 2.023 261 E HA -0.169 4.180 4.350 -0.001 0.000 0.196 261 E C 2.349 178.961 176.600 0.020 0.000 1.003 261 E CA 1.131 57.577 56.400 0.077 0.000 0.809 261 E CB -0.570 28.928 29.700 -0.337 0.000 0.755 261 E HN 0.334 nan 8.360 nan 0.000 0.449 262 L N 0.474 121.675 121.223 -0.038 0.000 1.990 262 L HA -0.229 4.110 4.340 -0.001 0.000 0.213 262 L C 2.889 179.816 176.870 0.095 0.000 1.072 262 L CA 1.710 56.559 54.840 0.015 0.000 0.755 262 L CB -0.550 41.501 42.059 -0.014 0.000 0.889 262 L HN 0.128 nan 8.230 nan 0.000 0.432 263 R N -0.147 120.392 120.500 0.064 0.000 2.083 263 R HA -0.179 4.160 4.340 -0.001 0.000 0.237 263 R C 2.185 178.534 176.300 0.081 0.000 1.137 263 R CA 2.246 58.373 56.100 0.044 0.000 0.951 263 R CB -0.449 29.851 30.300 0.001 0.000 0.851 263 R HN 0.288 nan 8.270 nan 0.000 0.434 264 T N 0.631 115.248 114.554 0.105 0.000 2.833 264 T HA -0.156 4.193 4.350 -0.001 0.000 0.269 264 T C 1.303 176.023 174.700 0.033 0.000 1.054 264 T CA 1.433 63.501 62.100 -0.054 0.000 1.135 264 T CB -0.325 68.233 68.868 -0.516 0.000 0.869 264 T HN 0.268 nan 8.240 nan 0.000 0.466 265 F N 1.510 121.521 119.950 0.102 0.000 2.206 265 F HA 0.237 4.763 4.527 -0.001 0.000 0.298 265 F C 1.682 177.522 175.800 0.068 0.000 1.090 265 F CA 0.948 59.055 58.000 0.178 0.000 1.323 265 F CB -0.644 38.497 39.000 0.234 0.000 1.028 265 F HN 0.370 nan 8.300 nan 0.000 0.492 266 G N -0.084 108.845 108.800 0.214 0.000 2.569 266 G HA2 0.109 4.069 3.960 -0.001 0.000 0.259 266 G HA3 0.109 4.069 3.960 -0.001 0.000 0.259 266 G C 0.761 175.743 174.900 0.138 0.000 1.263 266 G CA 0.031 45.179 45.100 0.079 0.000 0.928 266 G HN 1.501 nan 8.290 nan 0.000 0.572 267 G N -1.810 106.988 108.800 -0.003 0.000 2.582 267 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.288 267 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.288 267 G C 0.895 175.748 174.900 -0.079 0.000 1.247 267 G CA 1.362 46.422 45.100 -0.067 0.000 0.972 267 G HN 1.744 nan 8.290 nan 0.000 0.557 268 H N 0.565 119.629 119.070 -0.010 0.000 2.270 268 H HA -0.043 4.512 4.556 -0.001 0.000 0.299 268 H C 2.553 177.703 175.328 -0.297 0.000 1.077 268 H CA 1.919 57.880 56.048 -0.145 0.000 1.294 268 H CB -0.676 29.011 29.762 -0.125 0.000 1.371 268 H HN 0.524 nan 8.280 nan 0.000 0.491 269 D N 0.547 120.911 120.400 -0.060 0.000 2.203 269 D HA -0.141 4.499 4.640 -0.001 0.000 0.199 269 D C 2.132 178.329 176.300 -0.172 0.000 0.997 269 D CA 1.197 55.094 54.000 -0.173 0.000 0.863 269 D CB -0.349 40.431 40.800 -0.034 0.000 0.928 269 D HN 0.393 nan 8.370 nan 0.000 0.458 270 A N 0.517 123.298 122.820 -0.065 0.000 1.972 270 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 270 A C 1.828 179.308 177.584 -0.172 0.000 1.169 270 A CA 1.082 53.079 52.037 -0.067 0.000 0.635 270 A CB -0.321 18.666 19.000 -0.021 0.000 0.810 270 A HN 0.159 nan 8.150 nan 0.000 0.446 271 K N -0.871 119.370 120.400 -0.266 0.000 2.611 271 K HA 0.023 4.343 4.320 -0.001 0.000 0.193 271 K C 0.016 176.411 176.600 -0.341 0.000 1.026 271 K CA 0.143 56.268 56.287 -0.270 0.000 1.063 271 K CB -0.264 32.097 32.500 -0.231 0.000 0.839 271 K HN 0.475 nan 8.250 nan 0.000 0.505 272 F N 0.672 120.442 119.950 -0.301 0.000 2.811 272 F HA 0.143 4.669 4.527 -0.001 0.000 0.301 272 F C 0.645 176.163 175.800 -0.469 0.000 1.151 272 F CA 0.040 57.734 58.000 -0.509 0.000 1.412 272 F CB 0.006 38.447 39.000 -0.933 0.000 1.113 272 F HN -0.103 nan 8.300 nan 0.000 0.579 273 I N 1.040 121.472 120.570 -0.230 0.000 2.355 273 I HA 0.149 4.318 4.170 -0.001 0.000 0.288 273 I C -0.266 175.809 176.117 -0.070 0.000 0.999 273 I CA -1.136 60.005 61.300 -0.264 0.000 1.163 273 I CB 0.804 38.641 38.000 -0.272 0.000 1.316 273 I HN -0.043 nan 8.210 nan 0.000 0.454 274 D N 3.902 124.306 120.400 0.006 0.000 2.371 274 D HA 0.058 4.697 4.640 -0.001 0.000 0.242 274 D C 0.970 177.276 176.300 0.011 0.000 1.218 274 D CA -0.389 53.625 54.000 0.024 0.000 0.945 274 D CB 0.765 41.599 40.800 0.058 0.000 1.137 274 D HN 0.361 nan 8.370 nan 0.000 0.464 275 S N -0.346 115.357 115.700 0.005 0.000 2.402 275 S HA -0.149 4.321 4.470 -0.001 0.000 0.233 275 S C 1.678 176.269 174.600 -0.015 0.000 1.030 275 S CA 0.666 58.865 58.200 -0.002 0.000 1.003 275 S CB -0.330 62.867 63.200 -0.005 0.000 0.813 275 S HN 0.401 nan 8.310 nan 0.000 0.477 276 L N 1.662 122.873 121.223 -0.020 0.000 1.973 276 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 276 L C 2.526 179.331 176.870 -0.108 0.000 1.073 276 L CA 1.755 56.567 54.840 -0.048 0.000 0.746 276 L CB -1.112 40.928 42.059 -0.032 0.000 0.891 276 L HN 0.295 nan 8.230 nan 0.000 0.433 277 Q N -0.950 118.783 119.800 -0.111 0.000 2.234 277 Q HA -0.218 4.122 4.340 -0.001 0.000 0.206 277 Q C 2.037 177.816 176.000 -0.369 0.000 0.980 277 Q CA 1.011 56.633 55.803 -0.302 0.000 0.869 277 Q CB -0.184 28.546 28.738 -0.014 0.000 0.912 277 Q HN 0.467 nan 8.270 nan 0.000 0.436 278 E N 0.968 121.134 120.200 -0.056 0.000 2.023 278 E HA -0.172 4.177 4.350 -0.001 0.000 0.196 278 E C 1.757 178.385 176.600 0.047 0.000 1.003 278 E CA 0.941 57.399 56.400 0.097 0.000 0.809 278 E CB -0.114 29.630 29.700 0.074 0.000 0.755 278 E HN 0.418 nan 8.360 nan 0.000 0.449 279 N N 0.913 119.588 118.700 -0.041 0.000 2.069 279 N HA -0.162 4.578 4.740 -0.001 0.000 0.191 279 N C 1.773 177.226 175.510 -0.094 0.000 1.031 279 N CA 0.895 53.912 53.050 -0.056 0.000 0.852 279 N CB -0.286 38.162 38.487 -0.065 0.000 1.018 279 N HN 0.306 nan 8.380 nan 0.000 0.423 280 E N 0.231 120.298 120.200 -0.221 0.000 2.045 280 E HA -0.219 4.130 4.350 -0.001 0.000 0.212 280 E C 1.905 178.431 176.600 -0.122 0.000 1.039 280 E CA 1.610 57.852 56.400 -0.264 0.000 0.860 280 E CB -0.298 29.058 29.700 -0.572 0.000 0.776 280 E HN 0.253 nan 8.360 nan 0.000 0.467 281 F N 0.539 120.497 119.950 0.014 0.000 2.043 281 F HA -0.197 4.329 4.527 -0.001 0.000 0.297 281 F C 2.563 178.397 175.800 0.057 0.000 1.121 281 F CA 1.441 59.451 58.000 0.016 0.000 1.199 281 F CB -1.083 38.071 39.000 0.256 0.000 0.968 281 F HN -0.019 nan 8.300 nan 0.000 0.478 282 R N 0.210 120.832 120.500 0.203 0.000 2.094 282 R HA -0.210 4.129 4.340 -0.001 0.000 0.239 282 R C 2.242 178.528 176.300 -0.024 0.000 1.137 282 R CA 1.681 57.659 56.100 -0.204 0.000 0.943 282 R CB -0.770 29.414 30.300 -0.193 0.000 0.850 282 R HN 0.269 nan 8.270 nan 0.000 0.433 283 L N -0.009 121.209 121.223 -0.008 0.000 2.093 283 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 283 L C 1.994 178.879 176.870 0.025 0.000 1.085 283 L CA 1.547 56.379 54.840 -0.012 0.000 0.755 283 L CB -0.685 41.347 42.059 -0.046 0.000 0.904 283 L HN 0.234 nan 8.230 nan 0.000 0.435 284 Y N -1.008 119.215 120.300 -0.128 0.000 2.070 284 Y HA -0.366 4.184 4.550 -0.001 0.000 0.280 284 Y C 2.256 178.038 175.900 -0.196 0.000 1.148 284 Y CA 2.213 60.180 58.100 -0.222 0.000 1.125 284 Y CB -0.516 37.697 38.460 -0.412 0.000 0.975 284 Y HN 0.238 nan 8.280 nan 0.000 0.492 285 Y N -1.637 118.827 120.300 0.273 0.000 2.352 285 Y HA -0.206 4.344 4.550 -0.001 0.000 0.292 285 Y C 2.292 178.102 175.900 -0.150 0.000 1.136 285 Y CA 1.000 59.205 58.100 0.174 0.000 1.227 285 Y CB -1.431 37.246 38.460 0.361 0.000 0.991 285 Y HN 0.347 nan 8.280 nan 0.000 0.545 286 Y N 1.252 121.331 120.300 -0.368 0.000 2.193 286 Y HA -0.304 4.246 4.550 -0.001 0.000 0.285 286 Y C 1.738 177.284 175.900 -0.591 0.000 1.166 286 Y CA 1.854 59.266 58.100 -1.148 0.000 1.181 286 Y CB -0.771 37.191 38.460 -0.829 0.000 0.976 286 Y HN 0.214 nan 8.280 nan 0.000 0.520 287 N N -0.646 117.829 118.700 -0.375 0.000 2.135 287 N HA -0.151 4.588 4.740 -0.001 0.000 0.186 287 N C 1.686 177.024 175.510 -0.287 0.000 1.027 287 N CA 0.797 53.634 53.050 -0.355 0.000 0.849 287 N CB -0.067 38.245 38.487 -0.291 0.000 1.002 287 N HN 0.118 nan 8.380 nan 0.000 0.425 288 K N 0.827 121.109 120.400 -0.197 0.000 2.113 288 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 288 K C 1.648 178.250 176.600 0.002 0.000 1.047 288 K CA 1.113 57.367 56.287 -0.056 0.000 0.928 288 K CB -0.531 32.072 32.500 0.172 0.000 0.716 288 K HN 0.179 nan 8.250 nan 0.000 0.446 289 F N 1.652 121.427 119.950 -0.293 0.000 2.113 289 F HA -0.081 4.445 4.527 -0.001 0.000 0.297 289 F C 2.208 177.749 175.800 -0.432 0.000 1.103 289 F CA 1.064 58.834 58.000 -0.384 0.000 1.248 289 F CB -0.465 38.375 39.000 -0.267 0.000 0.999 289 F HN -0.016 nan 8.300 nan 0.000 0.475 290 K N -0.125 120.111 120.400 -0.274 0.000 2.103 290 K HA -0.183 4.136 4.320 -0.001 0.000 0.207 290 K C 1.509 177.982 176.600 -0.211 0.000 1.048 290 K CA 1.551 57.664 56.287 -0.289 0.000 0.930 290 K CB -0.343 31.924 32.500 -0.388 0.000 0.716 290 K HN 0.230 nan 8.250 nan 0.000 0.444 291 D N 0.414 120.689 120.400 -0.208 0.000 2.312 291 D HA -0.080 4.559 4.640 -0.001 0.000 0.211 291 D C 1.831 178.017 176.300 -0.191 0.000 0.964 291 D CA 0.657 54.558 54.000 -0.164 0.000 0.877 291 D CB 0.213 40.923 40.800 -0.150 0.000 0.924 291 D HN -0.025 nan 8.370 nan 0.000 0.515 292 V N 1.376 121.097 119.914 -0.322 0.000 2.300 292 V HA -0.112 4.007 4.120 -0.001 0.000 0.241 292 V C 2.566 178.462 176.094 -0.329 0.000 1.034 292 V CA 1.485 63.464 62.300 -0.535 0.000 1.021 292 V CB -0.742 30.472 31.823 -1.015 0.000 0.662 292 V HN 0.130 nan 8.190 nan 0.000 0.458 293 A N -0.286 122.382 122.820 -0.253 0.000 2.084 293 A HA -0.273 4.047 4.320 -0.001 0.000 0.221 293 A C 2.518 180.131 177.584 0.049 0.000 1.161 293 A CA 2.298 54.308 52.037 -0.044 0.000 0.653 293 A CB -0.687 18.307 19.000 -0.009 0.000 0.802 293 A HN 0.532 nan 8.150 nan 0.000 0.457 294 S N -1.183 114.498 115.700 -0.032 0.000 2.371 294 S HA -0.112 4.358 4.470 -0.001 0.000 0.224 294 S C 1.961 176.580 174.600 0.032 0.000 1.029 294 S CA 1.999 60.197 58.200 -0.002 0.000 0.978 294 S CB -0.529 62.648 63.200 -0.038 0.000 0.833 294 S HN 0.575 nan 8.310 nan 0.000 0.466 295 T N 2.607 117.175 114.554 0.024 0.000 2.951 295 T HA 0.168 4.518 4.350 -0.001 0.000 0.268 295 T C 1.667 176.457 174.700 0.150 0.000 1.073 295 T CA 0.955 63.107 62.100 0.087 0.000 1.134 295 T CB -0.218 68.718 68.868 0.112 0.000 0.884 295 T HN 0.308 nan 8.240 nan 0.000 0.479 296 L N 1.094 122.431 121.223 0.189 0.000 2.072 296 L HA -0.043 4.297 4.340 -0.001 0.000 0.205 296 L C 2.514 179.523 176.870 0.233 0.000 1.079 296 L CA 0.851 55.868 54.840 0.296 0.000 0.752 296 L CB -0.577 41.760 42.059 0.464 0.000 0.906 296 L HN 0.193 nan 8.230 nan 0.000 0.436 297 N N 0.347 119.154 118.700 0.178 0.000 2.205 297 N HA -0.117 4.623 4.740 -0.001 0.000 0.186 297 N C 1.126 176.658 175.510 0.037 0.000 1.015 297 N CA 1.060 54.144 53.050 0.058 0.000 0.862 297 N CB 0.014 38.526 38.487 0.042 0.000 0.986 297 N HN 0.457 nan 8.380 nan 0.000 0.429 298 K N 0.581 121.018 120.400 0.061 0.000 2.958 298 K HA 0.485 4.804 4.320 -0.001 0.000 0.304 298 K C 0.083 176.722 176.600 0.065 0.000 0.995 298 K CA -0.132 56.185 56.287 0.050 0.000 1.492 298 K CB -0.105 32.426 32.500 0.052 0.000 1.842 298 K HN 0.008 nan 8.250 nan 0.000 0.725 299 A N 1.306 124.167 122.820 0.069 0.000 1.417 299 A HA -0.187 4.132 4.320 -0.001 0.000 0.175 299 A C 0.383 178.007 177.584 0.066 0.000 1.209 299 A CA 0.822 52.905 52.037 0.077 0.000 0.621 299 A CB -0.497 18.565 19.000 0.105 0.000 1.088 299 A HN 0.577 nan 8.150 nan 0.000 0.157 300 K N 1.015 121.448 120.400 0.054 0.000 2.367 300 K HA 0.160 4.479 4.320 -0.001 0.000 0.198 300 K C 0.449 177.079 176.600 0.050 0.000 1.132 300 K CA 0.935 57.248 56.287 0.044 0.000 0.941 300 K CB 0.255 32.774 32.500 0.031 0.000 1.052 300 K HN 0.613 nan 8.250 nan 0.000 0.507 301 S N 2.452 118.184 115.700 0.054 0.000 2.464 301 S HA 0.299 4.768 4.470 -0.001 0.000 0.313 301 S C 0.077 174.725 174.600 0.080 0.000 1.078 301 S CA -0.483 57.751 58.200 0.058 0.000 1.096 301 S CB 0.103 63.332 63.200 0.048 0.000 1.032 301 S HN 0.225 nan 8.310 nan 0.000 0.498 302 I N 5.178 125.804 120.570 0.094 0.000 2.311 302 I HA 0.166 4.336 4.170 -0.001 0.000 0.297 302 I C -0.460 175.760 176.117 0.172 0.000 1.131 302 I CA -0.630 60.756 61.300 0.142 0.000 1.289 302 I CB -0.060 38.012 38.000 0.120 0.000 1.446 302 I HN 0.405 nan 8.210 nan 0.000 0.524 303 I N 8.150 128.820 120.570 0.166 0.000 2.624 303 I HA 0.191 4.361 4.170 -0.001 0.000 0.307 303 I C 0.976 177.214 176.117 0.201 0.000 1.191 303 I CA 0.216 61.595 61.300 0.133 0.000 1.708 303 I CB -1.205 36.834 38.000 0.065 0.000 1.521 303 I HN 0.794 nan 8.210 nan 0.000 0.805 304 G N 3.344 112.290 108.800 0.243 0.000 3.714 304 G HA2 0.072 4.032 3.960 -0.001 0.000 0.259 304 G HA3 0.072 4.032 3.960 -0.001 0.000 0.259 304 G C 0.815 175.853 174.900 0.230 0.000 3.894 304 G CA 0.024 45.324 45.100 0.334 0.000 0.498 304 G HN 0.492 nan 8.290 nan 0.000 0.258 305 T N -1.423 113.207 114.554 0.127 0.000 2.883 305 T HA -0.313 4.036 4.350 -0.001 0.000 0.266 305 T C 2.537 177.271 174.700 0.055 0.000 1.103 305 T CA 2.661 64.804 62.100 0.071 0.000 1.125 305 T CB -0.796 68.096 68.868 0.041 0.000 0.819 305 T HN 1.019 nan 8.240 nan 0.000 0.536 306 T N -0.717 113.894 114.554 0.094 0.000 2.918 306 T HA 0.323 4.673 4.350 -0.001 0.000 0.271 306 T C 0.959 175.644 174.700 -0.026 0.000 1.104 306 T CA 0.844 62.976 62.100 0.054 0.000 1.114 306 T CB -0.542 68.404 68.868 0.130 0.000 0.855 306 T HN 1.097 nan 8.240 nan 0.000 0.518 307 A N 0.607 123.416 122.820 -0.018 0.000 4.056 307 A HA 0.672 4.991 4.320 -0.001 0.000 0.277 307 A C -0.374 177.204 177.584 -0.010 0.000 1.037 307 A CA -0.301 51.690 52.037 -0.077 0.000 0.572 307 A CB 0.124 19.048 19.000 -0.126 0.000 1.685 307 A HN 0.706 nan 8.150 nan 0.000 0.799 308 S N -1.165 114.548 115.700 0.021 0.000 2.747 308 S HA 0.595 5.064 4.470 -0.001 0.000 0.300 308 S C 0.731 175.367 174.600 0.059 0.000 1.121 308 S CA 0.150 58.377 58.200 0.044 0.000 0.995 308 S CB 1.144 64.369 63.200 0.042 0.000 1.113 308 S HN 1.722 nan 8.310 nan 0.000 0.547 309 L N 0.773 122.027 121.223 0.051 0.000 2.109 309 L HA 0.024 4.363 4.340 -0.001 0.000 0.207 309 L C 2.733 179.637 176.870 0.058 0.000 1.086 309 L CA 1.735 56.605 54.840 0.050 0.000 0.760 309 L CB -0.843 41.249 42.059 0.055 0.000 0.910 309 L HN 0.942 nan 8.230 nan 0.000 0.437 310 Q N -1.319 118.521 119.800 0.067 0.000 2.170 310 Q HA -0.278 4.062 4.340 -0.001 0.000 0.203 310 Q C 2.165 178.212 176.000 0.079 0.000 0.976 310 Q CA 1.906 57.755 55.803 0.076 0.000 0.858 310 Q CB -0.464 28.314 28.738 0.066 0.000 0.907 310 Q HN 0.646 nan 8.270 nan 0.000 0.433 311 Y N 0.902 121.174 120.300 -0.047 0.000 2.070 311 Y HA -0.213 4.336 4.550 -0.001 0.000 0.279 311 Y C 2.257 178.063 175.900 -0.157 0.000 1.134 311 Y CA 1.957 60.000 58.100 -0.095 0.000 1.113 311 Y CB -0.449 37.937 38.460 -0.124 0.000 0.981 311 Y HN 0.044 nan 8.280 nan 0.000 0.487 312 M N 0.675 120.038 119.600 -0.395 0.000 2.149 312 M HA -0.245 4.234 4.480 -0.001 0.000 0.261 312 M C 1.976 178.073 176.300 -0.339 0.000 1.064 312 M CA 1.752 56.691 55.300 -0.602 0.000 1.102 312 M CB -1.054 31.238 32.600 -0.514 0.000 1.369 312 M HN 0.321 nan 8.290 nan 0.000 0.408 313 K N -0.291 120.080 120.400 -0.049 0.000 2.097 313 K HA -0.180 4.139 4.320 -0.001 0.000 0.206 313 K C 1.745 178.382 176.600 0.061 0.000 1.049 313 K CA 1.481 57.880 56.287 0.185 0.000 0.933 313 K CB -0.314 32.404 32.500 0.364 0.000 0.717 313 K HN 0.262 nan 8.250 nan 0.000 0.442 314 N N 0.723 119.387 118.700 -0.059 0.000 2.331 314 N HA -0.126 4.613 4.740 -0.001 0.000 0.180 314 N C 1.633 176.987 175.510 -0.261 0.000 1.019 314 N CA 0.887 53.879 53.050 -0.098 0.000 0.881 314 N CB 0.185 38.626 38.487 -0.077 0.000 0.972 314 N HN 0.121 nan 8.380 nan 0.000 0.435 315 V N -1.547 118.067 119.914 -0.500 0.000 2.255 315 V HA -0.058 4.061 4.120 -0.001 0.000 0.243 315 V C 1.695 177.533 176.094 -0.426 0.000 1.038 315 V CA 1.378 63.328 62.300 -0.583 0.000 1.008 315 V CB -1.213 30.054 31.823 -0.927 0.000 0.645 315 V HN 0.008 nan 8.190 nan 0.000 0.449 316 F N 1.603 121.416 119.950 -0.228 0.000 2.250 316 F HA -0.015 4.511 4.527 -0.001 0.000 0.301 316 F C 2.556 178.255 175.800 -0.167 0.000 1.077 316 F CA 1.938 59.854 58.000 -0.140 0.000 1.348 316 F CB -0.823 38.239 39.000 0.104 0.000 1.040 316 F HN 0.230 nan 8.300 nan 0.000 0.509 317 K N 0.689 121.021 120.400 -0.114 0.000 2.281 317 K HA -0.196 4.124 4.320 -0.001 0.000 0.203 317 K C 1.531 178.070 176.600 -0.102 0.000 1.046 317 K CA 1.724 57.851 56.287 -0.266 0.000 0.938 317 K CB -0.073 32.251 32.500 -0.294 0.000 0.737 317 K HN 0.354 nan 8.250 nan 0.000 0.458 318 E N -0.062 120.085 120.200 -0.088 0.000 2.201 318 E HA -0.066 4.283 4.350 -0.001 0.000 0.193 318 E C 1.779 178.359 176.600 -0.034 0.000 0.957 318 E CA 0.222 56.596 56.400 -0.043 0.000 0.858 318 E CB 0.162 29.825 29.700 -0.061 0.000 0.816 318 E HN 0.226 nan 8.360 nan 0.000 0.475 319 K N 0.798 121.120 120.400 -0.130 0.000 1.978 319 K HA -0.171 4.148 4.320 -0.001 0.000 0.214 319 K C 1.228 177.718 176.600 -0.183 0.000 1.049 319 K CA 1.486 57.621 56.287 -0.254 0.000 0.939 319 K CB -0.175 31.988 32.500 -0.562 0.000 0.721 319 K HN 0.095 nan 8.250 nan 0.000 0.441 320 Y N 1.081 121.376 120.300 -0.008 0.000 2.519 320 Y HA 0.190 4.740 4.550 -0.001 0.000 0.311 320 Y C 0.220 176.196 175.900 0.127 0.000 1.207 320 Y CA 0.142 58.215 58.100 -0.045 0.000 1.289 320 Y CB -0.387 37.852 38.460 -0.368 0.000 1.059 320 Y HN 0.127 nan 8.280 nan 0.000 0.507 321 L N 0.287 121.629 121.223 0.198 0.000 3.941 321 L HA -0.309 4.030 4.340 -0.001 0.000 0.455 321 L C -0.033 176.943 176.870 0.176 0.000 1.179 321 L CA 0.042 54.988 54.840 0.176 0.000 0.782 321 L CB -1.354 40.834 42.059 0.214 0.000 1.679 321 L HN 0.280 nan 8.230 nan 0.000 0.871 322 L N -0.917 120.365 121.223 0.099 0.000 2.468 322 L HA 0.232 4.572 4.340 -0.001 0.000 0.253 322 L C 0.934 177.865 176.870 0.102 0.000 1.237 322 L CA 0.133 55.012 54.840 0.065 0.000 0.823 322 L CB 0.633 42.611 42.059 -0.136 0.000 1.124 322 L HN 0.158 nan 8.230 nan 0.000 0.504 323 S N -0.275 115.516 115.700 0.153 0.000 2.502 323 S HA 0.342 4.811 4.470 -0.001 0.000 0.304 323 S C -0.805 173.964 174.600 0.282 0.000 1.097 323 S CA -0.654 57.656 58.200 0.184 0.000 1.045 323 S CB 1.704 64.993 63.200 0.149 0.000 1.019 323 S HN 0.509 nan 8.310 nan 0.000 0.481 324 E N 2.565 122.928 120.200 0.272 0.000 2.191 324 E HA 0.311 4.661 4.350 -0.001 0.000 0.263 324 E C -1.094 175.572 176.600 0.109 0.000 0.881 324 E CA -0.803 55.748 56.400 0.252 0.000 0.757 324 E CB 0.756 30.650 29.700 0.322 0.000 1.147 324 E HN 0.679 nan 8.360 nan 0.000 0.414 325 D N 2.122 122.556 120.400 0.056 0.000 2.360 325 D HA -0.056 4.583 4.640 -0.001 0.000 0.242 325 D C 1.225 177.531 176.300 0.009 0.000 1.184 325 D CA 0.002 54.021 54.000 0.031 0.000 0.930 325 D CB 0.686 41.496 40.800 0.016 0.000 1.161 325 D HN 0.454 nan 8.370 nan 0.000 0.447 326 T N -2.437 112.124 114.554 0.011 0.000 2.918 326 T HA -0.171 4.178 4.350 -0.001 0.000 0.271 326 T C 1.324 176.014 174.700 -0.015 0.000 1.104 326 T CA 0.946 63.048 62.100 0.004 0.000 1.114 326 T CB -0.491 68.382 68.868 0.008 0.000 0.855 326 T HN 0.280 nan 8.240 nan 0.000 0.518 327 S N 0.491 116.174 115.700 -0.028 0.000 2.679 327 S HA 0.477 4.946 4.470 -0.001 0.000 0.233 327 S C 1.726 176.271 174.600 -0.092 0.000 0.951 327 S CA 0.001 58.173 58.200 -0.047 0.000 0.973 327 S CB -0.388 62.789 63.200 -0.039 0.000 0.778 327 S HN 0.919 nan 8.310 nan 0.000 0.477 328 G N 2.266 110.998 108.800 -0.114 0.000 2.186 328 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.266 328 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.266 328 G C 0.134 174.778 174.900 -0.426 0.000 0.982 328 G CA 0.673 45.634 45.100 -0.231 0.000 0.670 328 G HN 0.534 nan 8.290 nan 0.000 0.533 329 K N -0.061 120.179 120.400 -0.266 0.000 2.249 329 K HA 0.536 4.855 4.320 -0.001 0.000 0.280 329 K C -0.358 176.130 176.600 -0.187 0.000 1.033 329 K CA -0.687 55.451 56.287 -0.248 0.000 0.946 329 K CB 0.128 32.573 32.500 -0.093 0.000 1.005 329 K HN -0.068 nan 8.250 nan 0.000 0.469 330 F N 1.321 121.285 119.950 0.023 0.000 2.397 330 F HA 0.325 4.851 4.527 -0.001 0.000 0.331 330 F C 0.366 176.171 175.800 0.009 0.000 1.090 330 F CA -0.517 57.499 58.000 0.026 0.000 1.065 330 F CB 1.762 40.781 39.000 0.032 0.000 1.184 330 F HN 0.555 nan 8.300 nan 0.000 0.499 331 S N 0.122 115.972 115.700 0.250 0.000 2.537 331 S HA 0.655 5.124 4.470 -0.001 0.000 0.270 331 S C -1.505 173.149 174.600 0.089 0.000 1.142 331 S CA -1.021 57.248 58.200 0.115 0.000 0.870 331 S CB 1.204 64.459 63.200 0.092 0.000 1.112 331 S HN 0.282 nan 8.310 nan 0.000 0.466 332 V N 2.281 122.203 119.914 0.013 0.000 2.408 332 V HA 0.324 4.443 4.120 -0.001 0.000 0.267 332 V C 0.036 176.187 176.094 0.096 0.000 1.047 332 V CA -0.182 62.129 62.300 0.018 0.000 0.937 332 V CB 0.659 32.356 31.823 -0.209 0.000 0.999 332 V HN 0.986 nan 8.190 nan 0.000 0.472 333 D N 5.011 125.524 120.400 0.188 0.000 2.295 333 D HA 0.170 4.809 4.640 -0.001 0.000 0.248 333 D C 1.085 177.570 176.300 0.309 0.000 1.154 333 D CA -0.361 53.766 54.000 0.212 0.000 0.857 333 D CB 1.069 41.976 40.800 0.177 0.000 1.117 333 D HN 0.252 nan 8.370 nan 0.000 0.468 334 K N 3.256 123.835 120.400 0.299 0.000 2.000 334 K HA -0.182 4.137 4.320 -0.001 0.000 0.218 334 K C 1.789 178.527 176.600 0.230 0.000 1.053 334 K CA 1.094 57.538 56.287 0.262 0.000 0.946 334 K CB -0.635 31.895 32.500 0.050 0.000 0.723 334 K HN 0.567 nan 8.250 nan 0.000 0.446 335 L N 2.007 123.320 121.223 0.150 0.000 1.978 335 L HA -0.238 4.101 4.340 -0.001 0.000 0.218 335 L C 2.174 179.134 176.870 0.150 0.000 1.075 335 L CA 2.016 56.927 54.840 0.117 0.000 0.767 335 L CB -0.374 41.737 42.059 0.087 0.000 0.890 335 L HN 0.161 nan 8.230 nan 0.000 0.434 336 K N -1.534 118.977 120.400 0.185 0.000 2.360 336 K HA -0.195 4.125 4.320 -0.001 0.000 0.201 336 K C 2.003 178.766 176.600 0.272 0.000 1.046 336 K CA 1.347 57.752 56.287 0.198 0.000 0.945 336 K CB -0.300 32.322 32.500 0.203 0.000 0.750 336 K HN 0.325 nan 8.250 nan 0.000 0.464 337 F N 2.355 122.409 119.950 0.174 0.000 2.219 337 F HA -0.077 4.449 4.527 -0.001 0.000 0.294 337 F C 1.629 177.502 175.800 0.122 0.000 1.086 337 F CA 1.106 59.217 58.000 0.185 0.000 1.330 337 F CB 0.024 39.172 39.000 0.246 0.000 1.047 337 F HN -0.063 nan 8.300 nan 0.000 0.495 338 D N 0.921 121.366 120.400 0.074 0.000 2.087 338 D HA -0.191 4.448 4.640 -0.001 0.000 0.192 338 D C 2.100 178.357 176.300 -0.071 0.000 0.993 338 D CA 1.652 55.623 54.000 -0.048 0.000 0.828 338 D CB -0.487 40.328 40.800 0.025 0.000 0.968 338 D HN 0.329 nan 8.370 nan 0.000 0.448 339 K N 0.131 120.516 120.400 -0.024 0.000 2.152 339 K HA -0.149 4.170 4.320 -0.001 0.000 0.206 339 K C 2.089 178.634 176.600 -0.092 0.000 1.048 339 K CA 0.528 56.787 56.287 -0.045 0.000 0.933 339 K CB -0.122 32.375 32.500 -0.006 0.000 0.721 339 K HN 0.070 nan 8.250 nan 0.000 0.447 340 L N -0.139 121.039 121.223 -0.076 0.000 2.034 340 L HA -0.132 4.208 4.340 -0.001 0.000 0.203 340 L C 2.232 178.972 176.870 -0.217 0.000 1.074 340 L CA 1.473 56.256 54.840 -0.095 0.000 0.748 340 L CB -0.783 41.311 42.059 0.058 0.000 0.905 340 L HN 0.099 nan 8.230 nan 0.000 0.439 341 Y N 0.767 120.793 120.300 -0.455 0.000 2.151 341 Y HA -0.344 4.205 4.550 -0.001 0.000 0.284 341 Y C 2.735 178.422 175.900 -0.355 0.000 1.166 341 Y CA 2.609 60.401 58.100 -0.513 0.000 1.163 341 Y CB -0.204 37.759 38.460 -0.830 0.000 0.974 341 Y HN 0.337 nan 8.280 nan 0.000 0.511 342 K N -0.160 120.125 120.400 -0.192 0.000 2.002 342 K HA -0.254 4.066 4.320 -0.001 0.000 0.209 342 K C 2.353 178.735 176.600 -0.364 0.000 1.048 342 K CA 1.785 57.940 56.287 -0.219 0.000 0.930 342 K CB -0.382 32.041 32.500 -0.128 0.000 0.714 342 K HN 0.415 nan 8.250 nan 0.000 0.438 343 M N 0.852 120.211 119.600 -0.402 0.000 2.073 343 M HA -0.217 4.263 4.480 -0.001 0.000 0.258 343 M C 1.955 177.693 176.300 -0.936 0.000 1.070 343 M CA 1.715 56.626 55.300 -0.649 0.000 1.103 343 M CB -0.104 32.165 32.600 -0.552 0.000 1.321 343 M HN 0.227 nan 8.290 nan 0.000 0.405 344 L N -0.988 119.833 121.223 -0.669 0.000 2.275 344 L HA -0.152 4.187 4.340 -0.001 0.000 0.215 344 L C 2.235 178.933 176.870 -0.287 0.000 1.119 344 L CA 1.601 56.160 54.840 -0.469 0.000 0.790 344 L CB -0.664 41.156 42.059 -0.397 0.000 0.919 344 L HN 0.544 nan 8.230 nan 0.000 0.443 345 T N -6.213 108.068 114.554 -0.455 0.000 2.954 345 T HA 0.114 4.463 4.350 -0.001 0.000 0.252 345 T C 1.392 175.945 174.700 -0.244 0.000 0.983 345 T CA -0.172 61.702 62.100 -0.376 0.000 0.941 345 T CB 0.367 68.823 68.868 -0.686 0.000 1.141 345 T HN 0.183 nan 8.240 nan 0.000 0.500 346 E N 0.249 120.290 120.200 -0.265 0.000 2.465 346 E HA 0.421 4.770 4.350 -0.001 0.000 0.209 346 E C 1.456 177.940 176.600 -0.192 0.000 0.951 346 E CA 0.050 56.339 56.400 -0.186 0.000 0.997 346 E CB 0.489 30.098 29.700 -0.152 0.000 1.025 346 E HN 0.488 nan 8.360 nan 0.000 0.500 347 I N -0.112 120.295 120.570 -0.272 0.000 3.039 347 I HA -0.015 4.154 4.170 -0.001 0.000 0.270 347 I C 0.117 176.129 176.117 -0.174 0.000 1.150 347 I CA 0.155 61.299 61.300 -0.260 0.000 1.448 347 I CB 0.326 38.117 38.000 -0.348 0.000 1.197 347 I HN -0.005 nan 8.210 nan 0.000 0.450 348 Y N 3.805 123.944 120.300 -0.270 0.000 2.568 348 Y HA 0.255 4.804 4.550 -0.001 0.000 0.338 348 Y C 0.725 176.508 175.900 -0.196 0.000 1.245 348 Y CA -1.084 56.852 58.100 -0.275 0.000 1.667 348 Y CB -1.137 37.215 38.460 -0.179 0.000 1.568 348 Y HN 0.085 nan 8.280 nan 0.000 0.471 349 T N -2.719 111.780 114.554 -0.093 0.000 2.903 349 T HA 0.307 4.656 4.350 -0.001 0.000 0.299 349 T C 0.909 175.581 174.700 -0.047 0.000 1.093 349 T CA -0.936 61.120 62.100 -0.074 0.000 1.002 349 T CB 2.355 71.165 68.868 -0.097 0.000 1.127 349 T HN 0.449 nan 8.240 nan 0.000 0.488 350 E N 0.695 120.858 120.200 -0.061 0.000 2.049 350 E HA -0.292 4.057 4.350 -0.001 0.000 0.198 350 E C 1.407 177.893 176.600 -0.189 0.000 1.007 350 E CA 2.171 58.521 56.400 -0.084 0.000 0.809 350 E CB -0.191 29.341 29.700 -0.280 0.000 0.749 350 E HN 0.875 nan 8.360 nan 0.000 0.450 351 D N 0.023 120.214 120.400 -0.349 0.000 2.149 351 D HA -0.218 4.421 4.640 -0.001 0.000 0.194 351 D C 1.795 178.003 176.300 -0.153 0.000 1.001 351 D CA 1.585 55.431 54.000 -0.258 0.000 0.849 351 D CB -0.210 40.476 40.800 -0.190 0.000 0.939 351 D HN 0.115 nan 8.370 nan 0.000 0.449 352 N N -0.986 117.605 118.700 -0.181 0.000 2.166 352 N HA -0.129 4.611 4.740 -0.001 0.000 0.186 352 N C 1.661 177.013 175.510 -0.263 0.000 1.019 352 N CA 0.676 53.590 53.050 -0.227 0.000 0.856 352 N CB -0.374 37.903 38.487 -0.351 0.000 0.993 352 N HN 0.273 nan 8.380 nan 0.000 0.426 353 F N 0.945 120.761 119.950 -0.223 0.000 2.146 353 F HA -0.076 4.450 4.527 -0.002 0.000 0.298 353 F C 2.405 178.073 175.800 -0.219 0.000 1.096 353 F CA 0.478 58.252 58.000 -0.376 0.000 1.275 353 F CB -0.808 37.973 39.000 -0.366 0.000 1.008 353 F HN -0.197 nan 8.300 nan 0.000 0.480 354 V N 0.459 120.444 119.914 0.119 0.000 2.370 354 V HA -0.358 3.761 4.120 -0.001 0.000 0.252 354 V C 2.201 178.354 176.094 0.098 0.000 1.068 354 V CA 2.022 64.398 62.300 0.128 0.000 1.061 354 V CB -0.713 31.115 31.823 0.008 0.000 0.656 354 V HN 0.393 nan 8.190 nan 0.000 0.455 355 N N -0.423 118.301 118.700 0.041 0.000 2.080 355 N HA -0.106 4.633 4.740 -0.001 0.000 0.189 355 N C 1.791 177.323 175.510 0.037 0.000 1.036 355 N CA 1.524 54.591 53.050 0.029 0.000 0.846 355 N CB -0.390 38.099 38.487 0.004 0.000 1.015 355 N HN 0.422 nan 8.380 nan 0.000 0.423 356 F N 0.945 120.782 119.950 -0.187 0.000 2.075 356 F HA -0.110 4.417 4.527 -0.001 0.000 0.297 356 F C 2.082 177.839 175.800 -0.072 0.000 1.113 356 F CA 1.086 58.961 58.000 -0.208 0.000 1.218 356 F CB -0.646 38.119 39.000 -0.391 0.000 0.984 356 F HN -0.055 nan 8.300 nan 0.000 0.472 357 F N 0.023 120.126 119.950 0.254 0.000 2.269 357 F HA -0.102 4.425 4.527 -0.001 0.000 0.301 357 F C 1.552 177.432 175.800 0.133 0.000 1.082 357 F CA 1.102 59.201 58.000 0.164 0.000 1.360 357 F CB -1.005 38.084 39.000 0.148 0.000 1.041 357 F HN -0.077 nan 8.300 nan 0.000 0.512 358 K N 0.606 121.184 120.400 0.297 0.000 3.181 358 K HA -0.141 4.178 4.320 -0.001 0.000 0.269 358 K C -0.864 175.959 176.600 0.373 0.000 1.097 358 K CA 0.377 56.820 56.287 0.260 0.000 0.783 358 K CB -1.337 31.286 32.500 0.205 0.000 1.267 358 K HN 0.158 nan 8.250 nan 0.000 0.484 359 V N -1.547 118.525 119.914 0.263 0.000 2.994 359 V HA 0.652 4.771 4.120 -0.001 0.000 0.318 359 V C 0.770 176.723 176.094 -0.236 0.000 1.085 359 V CA -1.069 61.321 62.300 0.149 0.000 0.998 359 V CB 2.026 33.977 31.823 0.213 0.000 1.063 359 V HN 0.315 nan 8.190 nan 0.000 0.447 360 I N 2.355 122.582 120.570 -0.571 0.000 2.581 360 I HA 0.550 4.719 4.170 -0.001 0.000 0.288 360 I C -0.163 175.895 176.117 -0.099 0.000 1.047 360 I CA 0.319 61.261 61.300 -0.597 0.000 1.374 360 I CB 1.172 38.736 38.000 -0.728 0.000 1.423 360 I HN 1.070 nan 8.210 nan 0.000 0.549 361 N N 4.349 122.938 118.700 -0.186 0.000 3.046 361 N HA 0.333 5.072 4.740 -0.001 0.000 0.243 361 N C -1.305 173.785 175.510 -0.701 0.000 1.452 361 N CA -0.703 52.068 53.050 -0.466 0.000 0.882 361 N CB 1.425 39.778 38.487 -0.222 0.000 1.425 361 N HN 0.460 nan 8.380 nan 0.000 0.517 362 R N 0.813 120.741 120.500 -0.953 0.000 2.758 362 R HA 0.080 4.419 4.340 -0.001 0.000 0.263 362 R C 0.548 176.797 176.300 -0.086 0.000 1.010 362 R CA 0.297 56.093 56.100 -0.506 0.000 1.114 362 R CB 0.415 30.533 30.300 -0.303 0.000 0.985 362 R HN 0.544 nan 8.270 nan 0.000 0.439 363 K N 0.374 120.780 120.400 0.010 0.000 2.352 363 K HA 0.068 4.388 4.320 -0.001 0.000 0.194 363 K C 0.402 177.097 176.600 0.157 0.000 1.038 363 K CA 0.603 56.960 56.287 0.117 0.000 1.023 363 K CB 0.792 33.353 32.500 0.100 0.000 0.840 363 K HN 0.428 nan 8.250 nan 0.000 0.519 364 T N -0.111 114.443 114.554 0.000 0.000 2.893 364 T HA 0.157 4.506 4.350 -0.001 0.000 0.293 364 T C 0.059 174.379 174.700 -0.635 0.000 1.027 364 T CA -0.629 61.316 62.100 -0.259 0.000 0.988 364 T CB 1.322 70.177 68.868 -0.020 0.000 1.043 364 T HN 0.100 nan 8.240 nan 0.000 0.461 365 Y N 4.326 123.818 120.300 -1.348 0.000 2.069 365 Y HA -0.009 4.541 4.550 -0.001 0.000 0.278 365 Y C 0.794 176.390 175.900 -0.506 0.000 1.175 365 Y CA 1.554 59.016 58.100 -1.063 0.000 1.134 365 Y CB -0.283 37.739 38.460 -0.731 0.000 0.965 365 Y HN 0.527 nan 8.280 nan 0.000 0.498 366 L N 3.073 124.031 121.223 -0.442 0.000 2.678 366 L HA -0.052 4.287 4.340 -0.001 0.000 0.276 366 L C -0.001 176.178 176.870 -1.152 0.000 1.142 366 L CA 0.091 54.534 54.840 -0.662 0.000 0.961 366 L CB -0.689 41.132 42.059 -0.397 0.000 1.291 366 L HN 0.334 nan 8.230 nan 0.000 0.476 367 N N 2.819 120.971 118.700 -0.914 0.000 2.530 367 N HA 0.141 4.880 4.740 -0.001 0.000 0.273 367 N C -0.368 174.698 175.510 -0.741 0.000 1.173 367 N CA 0.076 52.715 53.050 -0.686 0.000 0.967 367 N CB 0.585 38.815 38.487 -0.428 0.000 1.109 367 N HN 0.236 nan 8.380 nan 0.000 0.453 368 F N 0.489 120.428 119.950 -0.019 0.000 2.850 368 F HA 0.336 4.862 4.527 -0.001 0.000 0.329 368 F C 0.188 176.008 175.800 0.033 0.000 1.182 368 F CA -0.660 57.343 58.000 0.004 0.000 1.270 368 F CB 0.236 39.243 39.000 0.013 0.000 0.979 368 F HN 0.337 nan 8.300 nan 0.000 0.506 369 D N 0.913 121.396 120.400 0.138 0.000 2.787 369 D HA 0.211 4.850 4.640 -0.001 0.000 0.246 369 D C -0.433 175.931 176.300 0.106 0.000 1.150 369 D CA -0.444 53.640 54.000 0.141 0.000 0.864 369 D CB 1.725 42.633 40.800 0.181 0.000 1.481 369 D HN 0.162 nan 8.370 nan 0.000 0.509 370 K N 1.720 122.173 120.400 0.088 0.000 3.165 370 K HA 0.448 4.767 4.320 -0.001 0.000 0.259 370 K C -0.170 176.460 176.600 0.049 0.000 1.282 370 K CA -0.403 55.922 56.287 0.064 0.000 1.259 370 K CB 0.779 33.304 32.500 0.042 0.000 1.546 370 K HN 0.252 nan 8.250 nan 0.000 0.384 371 A N 0.972 123.855 122.820 0.105 0.000 2.287 371 A HA 0.514 4.833 4.320 -0.001 0.000 0.317 371 A C -0.568 177.078 177.584 0.103 0.000 1.220 371 A CA -0.614 51.459 52.037 0.060 0.000 0.835 371 A CB 0.963 20.122 19.000 0.265 0.000 1.180 371 A HN 0.147 nan 8.150 nan 0.000 0.500 372 V N 3.202 123.010 119.914 -0.176 0.000 2.483 372 V HA 0.560 4.680 4.120 -0.001 0.000 0.297 372 V C -1.274 174.641 176.094 -0.300 0.000 1.027 372 V CA -0.290 61.929 62.300 -0.135 0.000 0.855 372 V CB 1.070 32.768 31.823 -0.209 0.000 0.995 372 V HN 0.720 nan 8.190 nan 0.000 0.424 373 F N 3.223 123.112 119.950 -0.101 0.000 2.520 373 F HA 0.740 5.267 4.527 -0.001 0.000 0.322 373 F C 0.200 175.969 175.800 -0.052 0.000 1.103 373 F CA -0.943 57.032 58.000 -0.042 0.000 0.926 373 F CB 1.667 40.689 39.000 0.038 0.000 1.154 373 F HN 0.387 nan 8.300 nan 0.000 0.453 374 R N 3.930 124.454 120.500 0.040 0.000 2.539 374 R HA 0.758 5.098 4.340 -0.001 0.000 0.275 374 R C -0.934 175.271 176.300 -0.157 0.000 1.077 374 R CA -0.250 55.690 56.100 -0.266 0.000 1.097 374 R CB 0.292 30.431 30.300 -0.269 0.000 1.018 374 R HN 0.772 nan 8.270 nan 0.000 0.483 375 I N -0.880 119.524 120.570 -0.276 0.000 3.263 375 I HA 0.596 4.765 4.170 -0.001 0.000 0.314 375 I C -1.393 174.610 176.117 -0.191 0.000 1.269 375 I CA -1.238 59.968 61.300 -0.157 0.000 0.942 375 I CB 2.588 40.587 38.000 -0.001 0.000 1.305 375 I HN 0.562 nan 8.210 nan 0.000 0.474 376 N N 1.729 120.346 118.700 -0.138 0.000 2.653 376 N HA 0.417 5.156 4.740 -0.001 0.000 0.261 376 N C -0.065 175.361 175.510 -0.140 0.000 1.216 376 N CA -0.710 52.256 53.050 -0.140 0.000 0.784 376 N CB 0.944 39.366 38.487 -0.109 0.000 1.327 376 N HN 0.805 nan 8.380 nan 0.000 0.539 377 I N -0.407 120.016 120.570 -0.245 0.000 3.291 377 I HA 0.070 4.239 4.170 -0.001 0.000 0.279 377 I C 0.748 176.738 176.117 -0.210 0.000 1.294 377 I CA 0.084 61.149 61.300 -0.391 0.000 1.428 377 I CB 0.049 37.472 38.000 -0.960 0.000 1.070 377 I HN 0.093 nan 8.210 nan 0.000 0.478 378 V N 1.595 121.423 119.914 -0.143 0.000 2.295 378 V HA -0.055 4.065 4.120 -0.001 0.000 0.246 378 V C -1.128 174.944 176.094 -0.037 0.000 1.049 378 V CA 1.273 63.525 62.300 -0.080 0.000 1.024 378 V CB -1.794 29.988 31.823 -0.069 0.000 0.648 378 V HN 0.402 nan 8.190 nan 0.000 0.447 379 P HA 0.047 nan 4.420 nan 0.000 0.267 379 P C 0.349 177.653 177.300 0.005 0.000 1.205 379 P CA 0.325 63.417 63.100 -0.014 0.000 0.765 379 P CB 0.308 31.997 31.700 -0.019 0.000 0.828 380 D N 2.346 122.748 120.400 0.004 0.000 2.218 380 D HA -0.144 4.496 4.640 -0.001 0.000 0.204 380 D C 0.888 177.192 176.300 0.006 0.000 0.976 380 D CA 1.365 55.369 54.000 0.007 0.000 0.853 380 D CB 0.083 40.882 40.800 -0.002 0.000 0.939 380 D HN 0.553 nan 8.370 nan 0.000 0.481 381 E N -0.015 120.188 120.200 0.005 0.000 2.403 381 E HA 0.076 4.425 4.350 -0.001 0.000 0.188 381 E C 0.716 177.326 176.600 0.018 0.000 1.056 381 E CA 0.105 56.508 56.400 0.005 0.000 0.892 381 E CB 0.005 29.704 29.700 -0.001 0.000 1.049 381 E HN 0.039 nan 8.360 nan 0.000 0.465 382 N N -0.554 118.168 118.700 0.036 0.000 2.474 382 N HA 0.143 4.882 4.740 -0.001 0.000 0.224 382 N C -1.176 174.430 175.510 0.159 0.000 1.092 382 N CA 0.276 53.370 53.050 0.074 0.000 0.844 382 N CB 0.666 39.175 38.487 0.037 0.000 1.381 382 N HN 0.215 nan 8.380 nan 0.000 0.458 383 Y N 0.032 120.268 120.300 -0.106 0.000 2.465 383 Y HA 0.379 4.928 4.550 -0.001 0.000 0.323 383 Y C -1.249 174.550 175.900 -0.168 0.000 1.191 383 Y CA -0.946 57.021 58.100 -0.220 0.000 1.082 383 Y CB 0.730 38.916 38.460 -0.455 0.000 1.334 383 Y HN -0.007 nan 8.280 nan 0.000 0.449 384 T N 2.188 116.515 114.554 -0.379 0.000 2.907 384 T HA 0.486 4.835 4.350 -0.001 0.000 0.290 384 T C 0.844 175.354 174.700 -0.317 0.000 1.066 384 T CA -0.730 61.244 62.100 -0.209 0.000 1.012 384 T CB 1.365 70.153 68.868 -0.133 0.000 1.184 384 T HN 0.607 nan 8.240 nan 0.000 0.522 385 I N -0.067 120.435 120.570 -0.114 0.000 2.361 385 I HA -0.066 4.103 4.170 -0.001 0.000 0.251 385 I C 2.177 178.241 176.117 -0.090 0.000 1.133 385 I CA 1.200 62.459 61.300 -0.068 0.000 1.413 385 I CB -0.237 37.773 38.000 0.016 0.000 1.073 385 I HN 0.534 nan 8.210 nan 0.000 0.424 386 K N -0.135 120.212 120.400 -0.088 0.000 2.352 386 K HA 0.017 4.336 4.320 -0.001 0.000 0.194 386 K C 0.595 177.149 176.600 -0.077 0.000 1.038 386 K CA 0.584 56.845 56.287 -0.043 0.000 1.023 386 K CB 0.299 32.793 32.500 -0.010 0.000 0.840 386 K HN 0.122 nan 8.250 nan 0.000 0.519 387 D N -1.227 119.065 120.400 -0.179 0.000 2.514 387 D HA 0.197 4.837 4.640 -0.001 0.000 0.225 387 D C 0.885 176.994 176.300 -0.319 0.000 1.159 387 D CA 0.636 54.538 54.000 -0.163 0.000 0.823 387 D CB 0.788 41.525 40.800 -0.104 0.000 1.097 387 D HN 0.127 nan 8.370 nan 0.000 0.519 388 G N 1.507 109.873 108.800 -0.725 0.000 2.611 388 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.301 388 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.301 388 G C 0.763 175.108 174.900 -0.926 0.000 1.233 388 G CA 0.373 44.609 45.100 -1.439 0.000 0.993 388 G HN 0.217 nan 8.290 nan 0.000 0.553 389 F N 1.993 121.825 119.950 -0.196 0.000 2.558 389 F HA 0.184 4.710 4.527 -0.002 0.000 0.298 389 F C 2.005 177.822 175.800 0.029 0.000 1.119 389 F CA 0.990 59.022 58.000 0.054 0.000 1.451 389 F CB 0.018 39.172 39.000 0.258 0.000 1.091 389 F HN 0.165 nan 8.300 nan 0.000 0.563 390 N N 2.104 120.913 118.700 0.182 0.000 3.091 390 N HA 0.122 4.861 4.740 -0.001 0.000 0.301 390 N C -0.224 175.311 175.510 0.041 0.000 1.325 390 N CA 0.066 53.194 53.050 0.130 0.000 1.143 390 N CB -0.221 38.360 38.487 0.158 0.000 1.450 390 N HN 0.226 nan 8.380 nan 0.000 0.542 391 L N 0.536 121.773 121.223 0.023 0.000 2.628 391 L HA -0.144 4.195 4.340 -0.001 0.000 0.292 391 L C 1.707 178.573 176.870 -0.006 0.000 1.250 391 L CA 0.456 55.290 54.840 -0.010 0.000 0.892 391 L CB 0.297 42.355 42.059 -0.001 0.000 1.138 391 L HN 0.149 nan 8.230 nan 0.000 0.502 392 K N 3.015 123.406 120.400 -0.016 0.000 2.223 392 K HA -0.173 4.147 4.320 -0.001 0.000 0.223 392 K C 1.808 178.402 176.600 -0.011 0.000 0.844 392 K CA 1.202 57.480 56.287 -0.014 0.000 1.014 392 K CB -0.798 31.693 32.500 -0.016 0.000 0.655 392 K HN 0.906 nan 8.250 nan 0.000 0.737 393 G N 1.448 110.241 108.800 -0.011 0.000 2.817 393 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.226 393 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.226 393 G C 0.711 175.607 174.900 -0.007 0.000 1.115 393 G CA 1.521 46.616 45.100 -0.009 0.000 0.750 393 G HN 0.698 nan 8.290 nan 0.000 0.637 394 A N 0.471 123.288 122.820 -0.004 0.000 2.552 394 A HA 0.264 4.583 4.320 -0.001 0.000 0.241 394 A C 1.289 178.872 177.584 -0.001 0.000 1.103 394 A CA 1.031 53.068 52.037 0.000 0.000 0.789 394 A CB -0.037 18.968 19.000 0.008 0.000 1.050 394 A HN 0.753 nan 8.150 nan 0.000 0.515 395 N N -1.050 117.650 118.700 0.001 0.000 2.322 395 N HA 0.131 4.870 4.740 -0.001 0.000 0.194 395 N C 0.235 175.747 175.510 0.003 0.000 1.126 395 N CA 0.298 53.347 53.050 -0.002 0.000 0.845 395 N CB -0.143 38.343 38.487 -0.003 0.000 0.976 395 N HN 0.494 nan 8.380 nan 0.000 0.475 396 L N 0.208 121.440 121.223 0.015 0.000 2.685 396 L HA 0.246 4.585 4.340 -0.001 0.000 0.233 396 L C 1.322 178.213 176.870 0.034 0.000 1.173 396 L CA -0.082 54.780 54.840 0.036 0.000 0.961 396 L CB -0.172 41.923 42.059 0.061 0.000 1.217 396 L HN 0.338 nan 8.230 nan 0.000 0.478 397 S N -1.782 113.920 115.700 0.003 0.000 2.558 397 S HA 0.016 4.485 4.470 -0.001 0.000 0.217 397 S C 0.948 175.510 174.600 -0.062 0.000 0.975 397 S CA 0.100 58.291 58.200 -0.015 0.000 0.912 397 S CB -0.354 62.834 63.200 -0.021 0.000 0.776 397 S HN 0.457 nan 8.310 nan 0.000 0.526 398 T N -0.768 113.743 114.554 -0.072 0.000 2.907 398 T HA 0.545 4.894 4.350 -0.001 0.000 0.292 398 T C -0.365 174.237 174.700 -0.163 0.000 1.043 398 T CA -0.843 61.172 62.100 -0.142 0.000 1.003 398 T CB 1.101 69.912 68.868 -0.096 0.000 1.084 398 T HN 0.041 nan 8.240 nan 0.000 0.483 399 N N 0.284 118.797 118.700 -0.312 0.000 2.708 399 N HA -0.200 4.539 4.740 -0.001 0.000 0.249 399 N C -0.393 175.101 175.510 -0.027 0.000 1.097 399 N CA 1.017 53.934 53.050 -0.222 0.000 0.710 399 N CB -1.806 36.670 38.487 -0.020 0.000 1.032 399 N HN 0.896 nan 8.380 nan 0.000 0.551 400 F N -1.674 118.365 119.950 0.148 0.000 3.048 400 F HA -0.287 4.240 4.527 -0.001 0.000 0.269 400 F C 1.371 177.291 175.800 0.200 0.000 0.960 400 F CA 0.320 58.442 58.000 0.203 0.000 0.909 400 F CB -2.107 37.056 39.000 0.272 0.000 0.837 400 F HN 0.226 nan 8.300 nan 0.000 0.768 401 N N 0.878 119.687 118.700 0.182 0.000 2.120 401 N HA -0.136 4.604 4.740 -0.001 0.000 0.188 401 N C 2.259 177.817 175.510 0.080 0.000 1.024 401 N CA 1.414 54.518 53.050 0.090 0.000 0.852 401 N CB -0.512 38.000 38.487 0.040 0.000 1.003 401 N HN 0.607 nan 8.380 nan 0.000 0.424 402 G N 0.942 109.830 108.800 0.148 0.000 2.507 402 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.221 402 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.221 402 G C 1.304 176.328 174.900 0.206 0.000 1.119 402 G CA 0.707 45.926 45.100 0.199 0.000 0.751 402 G HN 0.440 nan 8.290 nan 0.000 0.574 403 Q N -0.175 119.728 119.800 0.171 0.000 2.360 403 Q HA 0.093 4.432 4.340 -0.001 0.000 0.202 403 Q C 0.469 176.183 176.000 -0.477 0.000 0.915 403 Q CA -0.416 55.370 55.803 -0.029 0.000 0.943 403 Q CB 0.254 29.135 28.738 0.239 0.000 1.064 403 Q HN 0.345 nan 8.270 nan 0.000 0.511 404 N N 1.476 119.871 118.700 -0.508 0.000 2.439 404 N HA -0.021 4.718 4.740 -0.001 0.000 0.243 404 N C 0.808 175.956 175.510 -0.605 0.000 1.088 404 N CA 0.198 52.684 53.050 -0.940 0.000 0.940 404 N CB 1.119 39.171 38.487 -0.725 0.000 1.180 404 N HN 0.138 nan 8.380 nan 0.000 0.505 405 T N 0.425 114.486 114.554 -0.822 0.000 3.052 405 T HA -0.080 4.270 4.350 -0.001 0.000 0.270 405 T C 0.992 175.587 174.700 -0.174 0.000 1.147 405 T CA 1.010 62.771 62.100 -0.566 0.000 1.089 405 T CB 0.181 68.546 68.868 -0.838 0.000 0.875 405 T HN 0.409 nan 8.240 nan 0.000 0.541 406 E N 0.734 120.804 120.200 -0.218 0.000 2.094 406 E HA 0.277 4.626 4.350 -0.001 0.000 0.193 406 E C 2.285 178.838 176.600 -0.078 0.000 0.950 406 E CA 0.380 56.716 56.400 -0.107 0.000 0.842 406 E CB -0.254 29.377 29.700 -0.116 0.000 0.816 406 E HN 0.499 nan 8.360 nan 0.000 0.465 407 I N 1.896 122.396 120.570 -0.116 0.000 2.163 407 I HA -0.240 3.929 4.170 -0.001 0.000 0.243 407 I C 1.512 177.607 176.117 -0.037 0.000 1.085 407 I CA 1.057 62.314 61.300 -0.071 0.000 1.347 407 I CB -0.117 37.833 38.000 -0.083 0.000 1.044 407 I HN -0.028 nan 8.210 nan 0.000 0.408 408 N N 0.462 119.148 118.700 -0.022 0.000 2.714 408 N HA 0.000 4.740 4.740 -0.001 0.000 0.298 408 N C 1.359 176.890 175.510 0.035 0.000 1.298 408 N CA 0.342 53.399 53.050 0.012 0.000 1.007 408 N CB -0.054 38.467 38.487 0.056 0.000 1.318 408 N HN 0.220 nan 8.380 nan 0.000 0.516 409 S N 0.570 116.287 115.700 0.028 0.000 2.387 409 S HA -0.254 4.215 4.470 -0.001 0.000 0.230 409 S C 1.527 176.124 174.600 -0.004 0.000 1.035 409 S CA 0.838 59.070 58.200 0.053 0.000 1.014 409 S CB -0.426 62.792 63.200 0.030 0.000 0.836 409 S HN 0.660 nan 8.310 nan 0.000 0.466 410 R N 1.211 121.680 120.500 -0.052 0.000 2.366 410 R HA 0.232 4.572 4.340 -0.001 0.000 0.201 410 R C 1.037 177.234 176.300 -0.171 0.000 1.057 410 R CA 0.768 56.819 56.100 -0.081 0.000 1.086 410 R CB -0.602 29.662 30.300 -0.060 0.000 0.914 410 R HN 0.351 nan 8.270 nan 0.000 0.476 411 N N -0.274 118.224 118.700 -0.337 0.000 2.145 411 N HA 0.140 4.879 4.740 -0.001 0.000 0.219 411 N C -1.190 173.738 175.510 -0.969 0.000 1.266 411 N CA 0.156 52.808 53.050 -0.664 0.000 0.902 411 N CB 0.791 38.726 38.487 -0.919 0.000 1.078 411 N HN 0.029 nan 8.380 nan 0.000 0.513 412 F N 0.349 120.246 119.950 -0.089 0.000 2.557 412 F HA 0.372 4.899 4.527 -0.001 0.000 0.316 412 F C -0.149 175.748 175.800 0.161 0.000 1.141 412 F CA -0.645 57.352 58.000 -0.005 0.000 0.922 412 F CB 1.950 40.807 39.000 -0.238 0.000 1.194 412 F HN -0.389 nan 8.300 nan 0.000 0.443 413 T N 3.345 118.092 114.554 0.320 0.000 2.809 413 T HA 0.328 4.678 4.350 -0.001 0.000 0.296 413 T C -0.044 174.654 174.700 -0.003 0.000 1.015 413 T CA -0.658 61.524 62.100 0.137 0.000 0.954 413 T CB 0.901 69.784 68.868 0.026 0.000 0.950 413 T HN 0.507 nan 8.240 nan 0.000 0.450 414 R N 2.782 123.169 120.500 -0.188 0.000 2.679 414 R HA 0.218 4.557 4.340 -0.001 0.000 0.268 414 R C 0.003 176.099 176.300 -0.341 0.000 1.044 414 R CA -0.141 55.596 56.100 -0.606 0.000 1.105 414 R CB 0.322 30.289 30.300 -0.554 0.000 0.989 414 R HN 0.432 nan 8.270 nan 0.000 0.447 415 L N 2.204 123.198 121.223 -0.382 0.000 2.614 415 L HA 0.361 4.700 4.340 -0.001 0.000 0.185 415 L C 0.366 177.147 176.870 -0.149 0.000 1.098 415 L CA 1.226 55.922 54.840 -0.240 0.000 0.852 415 L CB -0.264 41.563 42.059 -0.387 0.000 1.213 415 L HN 0.589 nan 8.230 nan 0.000 0.491 416 K N 0.000 120.294 120.400 -0.177 0.000 2.780 416 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 416 K CA 0.000 56.240 56.287 -0.079 0.000 0.838 416 K CB 0.000 32.508 32.500 0.013 0.000 1.064 416 K HN 0.000 nan 8.250 nan 0.000 0.543