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 2yxg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKGVYPAII TPFKNKEVDF DGLEENINFL IENGVSGIVA VGTTGESPTL DATA SEQUENCE SHEEHKKVIE KVVDVVNGRV QVIAGAGSNC TEEAIELSVF AEDVGADAVL DATA SEQUENCE SITPYYNKPT QEGLRKHFGK VAESINLPIV LYNVPSRTAV NLEPKTVKLL DATA SEQUENCE AEEYSNISAV KEANPNLSQV SELIHDAKIT VLSGNDELTL PIIALGGKGV DATA SEQUENCE ISVVANIVPK EFVEMVNYAL EGDFEKAREI HYKLFPLMKA MFIETNPIPV DATA SEQUENCE KTALNMMGRP AGELRLPLCE MSEEHKKILE NVLKDLGLI 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 0.000 176.086 176.300 -0.357 0.000 1.140 1 M CA 0.000 55.163 55.300 -0.228 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 F N 1.915 121.886 119.950 0.036 0.000 2.420 2 F HA 0.786 5.311 4.527 -0.002 0.000 0.342 2 F C 0.370 176.262 175.800 0.153 0.000 1.113 2 F CA -0.331 57.714 58.000 0.075 0.000 1.059 2 F CB 1.509 40.451 39.000 -0.097 0.000 1.128 2 F HN 0.699 nan 8.300 nan 0.000 0.475 3 K N 2.198 122.859 120.400 0.435 0.000 2.525 3 K HA 0.615 4.934 4.320 -0.002 0.000 0.254 3 K C -0.087 176.625 176.600 0.188 0.000 0.934 3 K CA -0.178 56.265 56.287 0.261 0.000 0.802 3 K CB 1.937 34.504 32.500 0.112 0.000 1.295 3 K HN 0.851 nan 8.250 nan 0.000 0.433 4 G N 0.828 109.699 108.800 0.119 0.000 2.508 4 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.220 4 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.220 4 G C -1.387 173.486 174.900 -0.045 0.000 1.287 4 G CA -0.437 44.642 45.100 -0.036 0.000 0.916 4 G HN 0.494 nan 8.290 nan 0.000 0.574 5 V N 0.953 120.749 119.914 -0.197 0.000 2.394 5 V HA 0.608 4.727 4.120 -0.002 0.000 0.282 5 V C -0.736 175.199 176.094 -0.265 0.000 1.031 5 V CA -0.231 62.024 62.300 -0.075 0.000 0.881 5 V CB 1.040 32.870 31.823 0.012 0.000 0.982 5 V HN 0.612 nan 8.190 nan 0.000 0.451 6 Y N 6.386 126.720 120.300 0.057 0.000 2.555 6 Y HA 0.417 4.966 4.550 -0.001 0.000 0.326 6 Y C -2.313 173.592 175.900 0.008 0.000 0.984 6 Y CA -2.812 55.305 58.100 0.028 0.000 1.298 6 Y CB 1.604 40.075 38.460 0.018 0.000 1.094 6 Y HN 0.480 nan 8.280 nan 0.000 0.500 7 P HA 0.147 nan 4.420 nan 0.000 0.275 7 P C -0.505 176.818 177.300 0.040 0.000 1.227 7 P CA -0.238 62.892 63.100 0.051 0.000 0.781 7 P CB 1.146 32.855 31.700 0.014 0.000 0.906 8 A N 4.847 127.667 122.820 0.000 0.000 2.415 8 A HA 0.432 4.750 4.320 -0.002 0.000 0.309 8 A C 0.738 178.306 177.584 -0.027 0.000 1.356 8 A CA -0.742 51.281 52.037 -0.022 0.000 0.998 8 A CB -1.137 17.832 19.000 -0.051 0.000 1.145 8 A HN 0.598 nan 8.150 nan 0.000 0.545 9 I N 1.665 122.221 120.570 -0.022 0.000 2.634 9 I HA 0.485 4.654 4.170 -0.002 0.000 0.284 9 I C 0.460 176.536 176.117 -0.068 0.000 1.124 9 I CA -0.720 60.559 61.300 -0.034 0.000 1.417 9 I CB 0.491 38.477 38.000 -0.022 0.000 1.396 9 I HN 0.640 nan 8.210 nan 0.000 0.571 10 I N 2.049 122.566 120.570 -0.088 0.000 2.882 10 I HA 0.290 4.459 4.170 -0.002 0.000 0.286 10 I C 0.089 176.082 176.117 -0.206 0.000 1.139 10 I CA -0.007 61.208 61.300 -0.142 0.000 1.379 10 I CB 0.608 38.517 38.000 -0.152 0.000 1.410 10 I HN 0.586 nan 8.210 nan 0.000 0.594 11 T N 5.566 119.928 114.554 -0.319 0.000 2.762 11 T HA 0.394 4.743 4.350 -0.002 0.000 0.303 11 T C -2.412 171.796 174.700 -0.820 0.000 0.977 11 T CA -1.029 60.781 62.100 -0.485 0.000 0.961 11 T CB 0.531 69.132 68.868 -0.444 0.000 0.944 11 T HN 0.525 nan 8.240 nan 0.000 0.481 12 P HA 0.443 nan 4.420 nan 0.000 0.279 12 P C -1.006 175.956 177.300 -0.564 0.000 1.239 12 P CA -0.596 62.193 63.100 -0.519 0.000 0.789 12 P CB 0.508 32.050 31.700 -0.264 0.000 0.933 13 F N 1.950 121.843 119.950 -0.096 0.000 2.508 13 F HA 0.602 5.127 4.527 -0.003 0.000 0.325 13 F C 0.611 176.369 175.800 -0.070 0.000 1.090 13 F CA -0.734 57.209 58.000 -0.094 0.000 0.945 13 F CB 1.721 40.678 39.000 -0.073 0.000 1.156 13 F HN 0.015 nan 8.300 nan 0.000 0.463 14 K N 1.141 121.621 120.400 0.134 0.000 2.507 14 K HA 0.366 4.685 4.320 -0.002 0.000 0.251 14 K C -0.684 175.951 176.600 0.059 0.000 0.943 14 K CA -1.119 55.210 56.287 0.070 0.000 0.794 14 K CB 1.052 33.575 32.500 0.038 0.000 1.188 14 K HN 0.584 nan 8.250 nan 0.000 0.428 15 N N 2.841 121.565 118.700 0.040 0.000 2.725 15 N HA -0.259 4.480 4.740 -0.002 0.000 0.251 15 N C -0.732 174.779 175.510 0.001 0.000 1.031 15 N CA 0.707 53.768 53.050 0.019 0.000 0.720 15 N CB -0.521 37.978 38.487 0.021 0.000 0.930 15 N HN 0.609 nan 8.380 nan 0.000 0.543 16 K N -2.792 117.595 120.400 -0.022 0.000 3.500 16 K HA -0.180 4.139 4.320 -0.002 0.000 0.313 16 K C -0.663 175.875 176.600 -0.103 0.000 1.338 16 K CA 1.466 57.694 56.287 -0.098 0.000 0.963 16 K CB -0.940 31.512 32.500 -0.080 0.000 1.267 16 K HN 0.562 nan 8.250 nan 0.000 0.448 17 E N -0.508 119.690 120.200 -0.005 0.000 2.312 17 E HA 0.387 4.736 4.350 -0.002 0.000 0.267 17 E C -0.234 176.447 176.600 0.135 0.000 0.894 17 E CA -1.066 55.359 56.400 0.041 0.000 0.773 17 E CB 1.716 31.453 29.700 0.062 0.000 1.241 17 E HN -0.103 nan 8.360 nan 0.000 0.432 18 V N 2.124 122.095 119.914 0.094 0.000 2.644 18 V HA -0.134 3.985 4.120 -0.002 0.000 0.305 18 V C 0.419 176.298 176.094 -0.358 0.000 1.053 18 V CA 0.610 62.835 62.300 -0.126 0.000 1.186 18 V CB 0.134 31.645 31.823 -0.519 0.000 0.895 18 V HN 0.540 nan 8.190 nan 0.000 0.490 19 D N 4.246 124.465 120.400 -0.301 0.000 2.479 19 D HA 0.248 4.886 4.640 -0.002 0.000 0.218 19 D C 0.509 176.680 176.300 -0.215 0.000 1.131 19 D CA -0.293 53.596 54.000 -0.185 0.000 0.916 19 D CB 0.395 41.140 40.800 -0.092 0.000 1.022 19 D HN 0.323 nan 8.370 nan 0.000 0.515 20 F N 1.190 121.154 119.950 0.022 0.000 2.206 20 F HA -0.065 4.461 4.527 -0.003 0.000 0.298 20 F C 2.010 177.815 175.800 0.008 0.000 1.090 20 F CA 0.658 58.668 58.000 0.016 0.000 1.323 20 F CB -0.005 39.011 39.000 0.026 0.000 1.028 20 F HN 0.301 nan 8.300 nan 0.000 0.492 21 D N -0.146 120.357 120.400 0.172 0.000 2.117 21 D HA -0.116 4.523 4.640 -0.002 0.000 0.197 21 D C 2.530 178.858 176.300 0.045 0.000 0.987 21 D CA 1.488 55.545 54.000 0.095 0.000 0.829 21 D CB -0.955 39.889 40.800 0.073 0.000 0.961 21 D HN 0.340 nan 8.370 nan 0.000 0.460 22 G N 1.020 109.826 108.800 0.010 0.000 2.402 22 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.216 22 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.216 22 G C 1.645 176.527 174.900 -0.029 0.000 1.162 22 G CA 0.441 45.525 45.100 -0.027 0.000 0.777 22 G HN 0.209 nan 8.290 nan 0.000 0.539 23 L N 0.765 121.967 121.223 -0.034 0.000 2.012 23 L HA -0.066 4.273 4.340 -0.002 0.000 0.210 23 L C 2.664 179.552 176.870 0.030 0.000 1.073 23 L CA 2.735 57.561 54.840 -0.022 0.000 0.748 23 L CB -0.660 41.381 42.059 -0.029 0.000 0.891 23 L HN 0.454 nan 8.230 nan 0.000 0.431 24 E N -0.571 119.665 120.200 0.060 0.000 2.038 24 E HA -0.337 4.011 4.350 -0.002 0.000 0.195 24 E C 2.122 178.754 176.600 0.054 0.000 1.000 24 E CA 1.664 58.102 56.400 0.064 0.000 0.803 24 E CB -0.280 29.462 29.700 0.070 0.000 0.750 24 E HN 0.711 nan 8.360 nan 0.000 0.448 25 E N 0.015 120.240 120.200 0.042 0.000 2.085 25 E HA -0.256 4.092 4.350 -0.002 0.000 0.194 25 E C 1.828 178.468 176.600 0.066 0.000 0.994 25 E CA 1.542 57.967 56.400 0.040 0.000 0.801 25 E CB -0.103 29.602 29.700 0.009 0.000 0.743 25 E HN 0.214 nan 8.360 nan 0.000 0.453 26 N N 0.804 119.532 118.700 0.047 0.000 2.084 26 N HA -0.130 4.609 4.740 -0.002 0.000 0.190 26 N C 2.028 177.619 175.510 0.135 0.000 1.030 26 N CA 1.417 54.521 53.050 0.091 0.000 0.849 26 N CB -0.300 38.206 38.487 0.032 0.000 1.012 26 N HN 0.314 nan 8.380 nan 0.000 0.423 27 I N 1.272 121.890 120.570 0.080 0.000 2.127 27 I HA -0.313 3.856 4.170 -0.002 0.000 0.241 27 I C 1.605 177.762 176.117 0.067 0.000 1.075 27 I CA 1.341 62.680 61.300 0.065 0.000 1.334 27 I CB -0.412 37.618 38.000 0.051 0.000 1.040 27 I HN 0.193 nan 8.210 nan 0.000 0.405 28 N N 0.277 119.024 118.700 0.078 0.000 2.166 28 N HA -0.219 4.519 4.740 -0.002 0.000 0.186 28 N C 1.847 177.416 175.510 0.100 0.000 1.019 28 N CA 1.004 54.096 53.050 0.070 0.000 0.856 28 N CB -0.238 38.290 38.487 0.069 0.000 0.993 28 N HN 0.212 nan 8.380 nan 0.000 0.426 29 F N 1.817 121.761 119.950 -0.011 0.000 2.091 29 F HA -0.160 4.365 4.527 -0.003 0.000 0.299 29 F C 1.667 177.457 175.800 -0.016 0.000 1.103 29 F CA 1.392 59.384 58.000 -0.015 0.000 1.228 29 F CB -0.311 38.678 39.000 -0.018 0.000 0.984 29 F HN -0.028 nan 8.300 nan 0.000 0.477 30 L N -0.334 120.813 121.223 -0.127 0.000 2.072 30 L HA -0.171 4.167 4.340 -0.002 0.000 0.205 30 L C 2.508 179.259 176.870 -0.198 0.000 1.079 30 L CA 1.122 55.813 54.840 -0.247 0.000 0.752 30 L CB -0.697 41.318 42.059 -0.073 0.000 0.906 30 L HN 0.145 nan 8.230 nan 0.000 0.436 31 I N 0.072 120.580 120.570 -0.104 0.000 2.179 31 I HA -0.281 3.888 4.170 -0.002 0.000 0.242 31 I C 2.406 178.459 176.117 -0.106 0.000 1.088 31 I CA 1.413 62.662 61.300 -0.085 0.000 1.357 31 I CB -0.410 37.568 38.000 -0.038 0.000 1.051 31 I HN 0.287 nan 8.210 nan 0.000 0.409 32 E N 0.939 121.074 120.200 -0.108 0.000 2.130 32 E HA -0.248 4.100 4.350 -0.002 0.000 0.196 32 E C 1.286 177.795 176.600 -0.152 0.000 0.998 32 E CA 1.608 57.947 56.400 -0.101 0.000 0.806 32 E CB -0.299 29.362 29.700 -0.066 0.000 0.738 32 E HN 0.548 nan 8.360 nan 0.000 0.459 33 N N -1.101 117.449 118.700 -0.250 0.000 2.314 33 N HA 0.110 4.849 4.740 -0.002 0.000 0.200 33 N C 0.375 175.771 175.510 -0.190 0.000 1.135 33 N CA 0.484 53.377 53.050 -0.262 0.000 0.835 33 N CB 1.286 39.504 38.487 -0.448 0.000 0.989 33 N HN 0.234 nan 8.380 nan 0.000 0.478 34 G N 0.153 108.858 108.800 -0.158 0.000 2.141 34 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.231 34 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.231 34 G C 0.238 175.049 174.900 -0.147 0.000 0.984 34 G CA 0.217 45.235 45.100 -0.136 0.000 0.660 34 G HN 0.362 nan 8.290 nan 0.000 0.525 35 V N -1.088 118.733 119.914 -0.156 0.000 3.032 35 V HA 0.581 4.700 4.120 -0.002 0.000 0.307 35 V C 1.405 177.365 176.094 -0.223 0.000 1.097 35 V CA 1.335 63.529 62.300 -0.177 0.000 1.191 35 V CB 1.176 32.913 31.823 -0.143 0.000 0.964 35 V HN 0.417 nan 8.190 nan 0.000 0.494 36 S N 2.709 118.180 115.700 -0.382 0.000 2.461 36 S HA 0.413 4.882 4.470 -0.002 0.000 0.228 36 S C 0.750 175.150 174.600 -0.332 0.000 1.005 36 S CA 0.768 58.703 58.200 -0.442 0.000 0.942 36 S CB -0.042 62.715 63.200 -0.739 0.000 0.776 36 S HN 1.610 nan 8.310 nan 0.000 0.514 37 G N -0.002 108.610 108.800 -0.313 0.000 2.441 37 G HA2 0.550 4.508 3.960 -0.002 0.000 0.294 37 G HA3 0.550 4.508 3.960 -0.002 0.000 0.294 37 G C -2.005 173.004 174.900 0.182 0.000 1.393 37 G CA -0.850 44.316 45.100 0.111 0.000 0.796 37 G HN 0.129 nan 8.290 nan 0.000 0.494 38 I N 0.405 121.107 120.570 0.219 0.000 2.498 38 I HA 0.395 4.563 4.170 -0.002 0.000 0.290 38 I C -0.491 175.705 176.117 0.132 0.000 1.032 38 I CA -1.089 60.296 61.300 0.142 0.000 1.073 38 I CB 2.347 40.394 38.000 0.078 0.000 1.251 38 I HN 0.195 nan 8.210 nan 0.000 0.426 39 V N 5.550 125.516 119.914 0.088 0.000 2.348 39 V HA 0.498 4.616 4.120 -0.002 0.000 0.270 39 V C 0.514 176.615 176.094 0.012 0.000 1.037 39 V CA -0.450 61.869 62.300 0.031 0.000 0.872 39 V CB 1.053 32.866 31.823 -0.017 0.000 1.002 39 V HN 0.805 nan 8.190 nan 0.000 0.464 40 A N 4.237 127.066 122.820 0.016 0.000 2.306 40 A HA 0.704 5.022 4.320 -0.002 0.000 0.314 40 A C 0.703 178.260 177.584 -0.045 0.000 1.164 40 A CA 0.062 52.095 52.037 -0.007 0.000 0.822 40 A CB 1.164 20.176 19.000 0.019 0.000 1.130 40 A HN 2.185 nan 8.150 nan 0.000 0.496 41 V N -0.370 119.484 119.914 -0.100 0.000 5.616 41 V HA -0.191 3.928 4.120 -0.002 0.000 0.301 41 V C 0.524 176.563 176.094 -0.090 0.000 0.564 41 V CA 1.110 63.297 62.300 -0.188 0.000 0.653 41 V CB -2.443 29.068 31.823 -0.520 0.000 0.372 41 V HN 1.974 nan 8.190 nan 0.000 1.029 42 G N 0.336 109.121 108.800 -0.025 0.000 2.606 42 G HA2 0.526 4.484 3.960 -0.002 0.000 0.262 42 G HA3 0.526 4.484 3.960 -0.002 0.000 0.262 42 G C 0.699 175.620 174.900 0.036 0.000 1.394 42 G CA 0.234 45.356 45.100 0.037 0.000 1.044 42 G HN 0.647 nan 8.290 nan 0.000 0.553 43 T N 0.361 114.962 114.554 0.077 0.000 2.684 43 T HA -0.165 4.184 4.350 -0.002 0.000 0.267 43 T C 2.573 177.287 174.700 0.022 0.000 1.036 43 T CA 2.180 64.315 62.100 0.057 0.000 1.148 43 T CB -0.608 68.323 68.868 0.104 0.000 0.863 43 T HN 0.438 nan 8.240 nan 0.000 0.436 44 T N 1.205 115.765 114.554 0.010 0.000 2.803 44 T HA -0.028 4.321 4.350 -0.002 0.000 0.269 44 T C 2.085 176.760 174.700 -0.041 0.000 1.052 44 T CA 1.207 63.298 62.100 -0.015 0.000 1.136 44 T CB -0.629 68.223 68.868 -0.026 0.000 0.864 44 T HN 0.543 nan 8.240 nan 0.000 0.467 45 G N 0.364 109.135 108.800 -0.048 0.000 2.956 45 G HA2 0.124 4.082 3.960 -0.002 0.000 0.207 45 G HA3 0.124 4.082 3.960 -0.002 0.000 0.207 45 G C 0.171 175.042 174.900 -0.049 0.000 1.162 45 G CA -0.123 44.927 45.100 -0.082 0.000 0.796 45 G HN 0.589 nan 8.290 nan 0.000 0.527 46 E N -0.327 119.872 120.200 -0.001 0.000 2.513 46 E HA -0.280 4.068 4.350 -0.002 0.000 0.257 46 E C 1.888 178.530 176.600 0.069 0.000 1.098 46 E CA 0.255 56.690 56.400 0.058 0.000 0.752 46 E CB -1.481 28.308 29.700 0.149 0.000 1.324 46 E HN 0.631 nan 8.360 nan 0.000 0.403 47 S N -0.942 114.780 115.700 0.035 0.000 2.392 47 S HA -0.173 4.295 4.470 -0.002 0.000 0.232 47 S C -0.581 174.080 174.600 0.102 0.000 1.041 47 S CA 1.388 59.628 58.200 0.067 0.000 1.026 47 S CB -0.793 62.462 63.200 0.093 0.000 0.845 47 S HN 0.199 nan 8.310 nan 0.000 0.465 48 P HA -0.028 nan 4.420 nan 0.000 0.219 48 P C 1.440 178.770 177.300 0.049 0.000 1.146 48 P CA 1.811 64.931 63.100 0.033 0.000 0.808 48 P CB -0.421 31.260 31.700 -0.031 0.000 0.779 49 T N -4.996 109.593 114.554 0.059 0.000 3.092 49 T HA 0.261 4.609 4.350 -0.002 0.000 0.258 49 T C 0.447 175.177 174.700 0.050 0.000 1.031 49 T CA -0.195 61.928 62.100 0.038 0.000 0.925 49 T CB -0.582 68.296 68.868 0.017 0.000 1.036 49 T HN -0.094 nan 8.240 nan 0.000 0.544 50 L N 2.995 124.280 121.223 0.103 0.000 2.334 50 L HA 0.503 4.841 4.340 -0.002 0.000 0.277 50 L C 0.843 177.783 176.870 0.117 0.000 1.075 50 L CA -1.001 53.909 54.840 0.117 0.000 0.804 50 L CB 1.194 43.339 42.059 0.145 0.000 1.174 50 L HN 0.276 nan 8.230 nan 0.000 0.438 51 S N 0.193 115.951 115.700 0.097 0.000 2.579 51 S HA -0.014 4.455 4.470 -0.002 0.000 0.275 51 S C 1.231 175.929 174.600 0.162 0.000 1.345 51 S CA -0.338 57.928 58.200 0.110 0.000 1.031 51 S CB 0.534 63.783 63.200 0.081 0.000 0.892 51 S HN 0.749 nan 8.310 nan 0.000 0.529 52 H N 1.235 120.320 119.070 0.025 0.000 2.278 52 H HA -0.253 4.302 4.556 -0.003 0.000 0.287 52 H C 2.048 177.358 175.328 -0.030 0.000 1.107 52 H CA 2.780 58.808 56.048 -0.033 0.000 1.192 52 H CB -0.144 29.583 29.762 -0.057 0.000 1.346 52 H HN 0.973 nan 8.280 nan 0.000 0.478 53 E N 0.354 120.611 120.200 0.096 0.000 2.072 53 E HA -0.163 4.185 4.350 -0.002 0.000 0.191 53 E C 2.065 178.701 176.600 0.060 0.000 0.985 53 E CA 1.100 57.519 56.400 0.032 0.000 0.801 53 E CB 0.026 29.769 29.700 0.072 0.000 0.750 53 E HN 0.633 nan 8.360 nan 0.000 0.452 54 E N -0.157 120.109 120.200 0.110 0.000 2.051 54 E HA -0.233 4.115 4.350 -0.002 0.000 0.192 54 E C 2.227 178.915 176.600 0.147 0.000 0.991 54 E CA 1.087 57.576 56.400 0.148 0.000 0.799 54 E CB -0.298 29.485 29.700 0.137 0.000 0.748 54 E HN 0.356 nan 8.360 nan 0.000 0.449 55 H N 1.694 120.770 119.070 0.011 0.000 2.289 55 H HA -0.132 4.422 4.556 -0.002 0.000 0.296 55 H C 1.875 177.162 175.328 -0.068 0.000 1.091 55 H CA 1.726 57.761 56.048 -0.021 0.000 1.274 55 H CB 0.218 29.942 29.762 -0.063 0.000 1.364 55 H HN 0.046 nan 8.280 nan 0.000 0.490 56 K N 0.165 120.540 120.400 -0.042 0.000 2.025 56 K HA -0.095 4.223 4.320 -0.002 0.000 0.207 56 K C 2.311 178.985 176.600 0.123 0.000 1.049 56 K CA 0.802 56.922 56.287 -0.278 0.000 0.933 56 K CB 0.134 32.174 32.500 -0.766 0.000 0.714 56 K HN 0.143 nan 8.250 nan 0.000 0.438 57 K N 0.972 121.454 120.400 0.136 0.000 2.097 57 K HA -0.050 4.269 4.320 -0.002 0.000 0.205 57 K C 2.243 179.025 176.600 0.304 0.000 1.050 57 K CA 0.724 57.139 56.287 0.214 0.000 0.938 57 K CB -0.398 32.252 32.500 0.250 0.000 0.718 57 K HN -0.027 nan 8.250 nan 0.000 0.442 58 V N 1.886 121.962 119.914 0.271 0.000 2.295 58 V HA -0.234 3.885 4.120 -0.002 0.000 0.246 58 V C 2.378 178.579 176.094 0.179 0.000 1.049 58 V CA 1.516 63.945 62.300 0.215 0.000 1.024 58 V CB -0.400 31.456 31.823 0.056 0.000 0.648 58 V HN 0.180 nan 8.190 nan 0.000 0.447 59 I N -0.280 120.406 120.570 0.193 0.000 2.163 59 I HA -0.284 3.885 4.170 -0.002 0.000 0.243 59 I C 2.653 178.887 176.117 0.195 0.000 1.085 59 I CA 1.867 63.295 61.300 0.214 0.000 1.347 59 I CB -0.423 37.785 38.000 0.347 0.000 1.044 59 I HN 0.402 nan 8.210 nan 0.000 0.408 60 E N 1.024 121.370 120.200 0.243 0.000 2.070 60 E HA -0.335 4.013 4.350 -0.002 0.000 0.197 60 E C 2.139 178.808 176.600 0.114 0.000 1.004 60 E CA 1.816 58.315 56.400 0.165 0.000 0.805 60 E CB 0.018 29.833 29.700 0.191 0.000 0.744 60 E HN 0.213 nan 8.360 nan 0.000 0.451 61 K N 0.215 120.703 120.400 0.147 0.000 2.057 61 K HA -0.118 4.201 4.320 -0.002 0.000 0.207 61 K C 1.945 178.612 176.600 0.112 0.000 1.049 61 K CA 1.194 57.563 56.287 0.137 0.000 0.931 61 K CB -0.256 32.409 32.500 0.275 0.000 0.714 61 K HN -0.005 nan 8.250 nan 0.000 0.440 62 V N -0.030 119.951 119.914 0.113 0.000 2.295 62 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 62 V C 2.262 178.394 176.094 0.065 0.000 1.049 62 V CA 1.705 64.054 62.300 0.082 0.000 1.024 62 V CB -0.390 31.478 31.823 0.075 0.000 0.648 62 V HN 0.154 nan 8.190 nan 0.000 0.447 63 V N 0.514 120.465 119.914 0.062 0.000 2.252 63 V HA -0.324 3.794 4.120 -0.002 0.000 0.249 63 V C 2.308 178.420 176.094 0.031 0.000 1.056 63 V CA 2.477 64.801 62.300 0.040 0.000 1.022 63 V CB -0.768 31.068 31.823 0.022 0.000 0.641 63 V HN 0.569 nan 8.190 nan 0.000 0.445 64 D N -0.305 120.115 120.400 0.034 0.000 2.097 64 D HA -0.119 4.520 4.640 -0.002 0.000 0.195 64 D C 2.136 178.452 176.300 0.027 0.000 0.989 64 D CA 1.300 55.314 54.000 0.024 0.000 0.827 64 D CB -0.447 40.365 40.800 0.020 0.000 0.966 64 D HN 0.316 nan 8.370 nan 0.000 0.456 65 V N 0.503 120.440 119.914 0.039 0.000 2.307 65 V HA -0.176 3.943 4.120 -0.002 0.000 0.245 65 V C 2.622 178.735 176.094 0.032 0.000 1.045 65 V CA 0.935 63.258 62.300 0.038 0.000 1.024 65 V CB -0.405 31.449 31.823 0.052 0.000 0.651 65 V HN 0.051 nan 8.190 nan 0.000 0.449 66 V N -0.358 119.577 119.914 0.034 0.000 2.287 66 V HA -0.260 3.859 4.120 -0.002 0.000 0.248 66 V C 1.438 177.544 176.094 0.020 0.000 1.053 66 V CA 1.906 64.223 62.300 0.028 0.000 1.027 66 V CB -1.116 30.728 31.823 0.035 0.000 0.646 66 V HN 0.913 nan 8.190 nan 0.000 0.447 67 N N -0.323 118.389 118.700 0.019 0.000 2.725 67 N HA -0.256 4.482 4.740 -0.002 0.000 0.251 67 N C 0.868 176.382 175.510 0.008 0.000 1.031 67 N CA 0.312 53.369 53.050 0.011 0.000 0.720 67 N CB -1.115 37.378 38.487 0.009 0.000 0.930 67 N HN 0.828 nan 8.380 nan 0.000 0.543 68 G N -0.379 108.428 108.800 0.011 0.000 2.196 68 G HA2 -0.382 3.576 3.960 -0.002 0.000 0.268 68 G HA3 -0.382 3.576 3.960 -0.002 0.000 0.268 68 G C 0.903 175.806 174.900 0.005 0.000 0.975 68 G CA 0.870 45.974 45.100 0.008 0.000 0.648 68 G HN 0.632 nan 8.290 nan 0.000 0.538 69 R N -0.444 120.059 120.500 0.005 0.000 2.092 69 R HA 0.265 4.604 4.340 -0.002 0.000 0.231 69 R C 1.563 177.860 176.300 -0.005 0.000 1.119 69 R CA 1.774 57.871 56.100 -0.003 0.000 0.970 69 R CB -0.068 30.229 30.300 -0.005 0.000 0.864 69 R HN 0.916 nan 8.270 nan 0.000 0.440 70 V N -2.697 117.221 119.914 0.007 0.000 3.141 70 V HA 0.340 4.458 4.120 -0.002 0.000 0.312 70 V C -1.028 175.100 176.094 0.057 0.000 1.157 70 V CA -1.385 60.924 62.300 0.015 0.000 1.041 70 V CB 1.979 33.797 31.823 -0.007 0.000 1.071 70 V HN 0.007 nan 8.190 nan 0.000 0.441 71 Q N 0.631 120.497 119.800 0.109 0.000 2.352 71 Q HA 0.572 4.911 4.340 -0.002 0.000 0.260 71 Q C -0.834 175.269 176.000 0.171 0.000 0.976 71 Q CA -0.235 55.664 55.803 0.161 0.000 0.881 71 Q CB 1.582 30.482 28.738 0.271 0.000 1.235 71 Q HN 0.650 nan 8.270 nan 0.000 0.419 72 V N 4.399 124.392 119.914 0.131 0.000 2.357 72 V HA 0.387 4.505 4.120 -0.002 0.000 0.284 72 V C -0.357 175.804 176.094 0.112 0.000 1.018 72 V CA -0.490 61.878 62.300 0.113 0.000 0.841 72 V CB 0.961 32.830 31.823 0.076 0.000 0.991 72 V HN 0.612 nan 8.190 nan 0.000 0.437 73 I N 4.302 124.934 120.570 0.103 0.000 2.362 73 I HA 0.682 4.851 4.170 -0.002 0.000 0.289 73 I C 0.414 176.565 176.117 0.057 0.000 0.994 73 I CA -0.508 60.830 61.300 0.064 0.000 1.158 73 I CB 1.764 39.754 38.000 -0.016 0.000 1.315 73 I HN 0.635 nan 8.210 nan 0.000 0.451 74 A N 4.922 127.788 122.820 0.076 0.000 2.276 74 A HA 0.693 5.012 4.320 -0.002 0.000 0.316 74 A C 0.421 178.081 177.584 0.127 0.000 1.229 74 A CA -0.504 51.600 52.037 0.112 0.000 0.851 74 A CB 0.682 19.774 19.000 0.154 0.000 1.165 74 A HN 0.842 nan 8.150 nan 0.000 0.513 75 G N 0.692 109.568 108.800 0.126 0.000 2.365 75 G HA2 0.530 4.489 3.960 -0.002 0.000 0.249 75 G HA3 0.530 4.489 3.960 -0.002 0.000 0.249 75 G C 0.444 175.520 174.900 0.294 0.000 1.288 75 G CA 0.468 45.668 45.100 0.167 0.000 0.887 75 G HN 1.769 nan 8.290 nan 0.000 0.524 76 A N 2.201 125.172 122.820 0.252 0.000 2.504 76 A HA 0.631 4.949 4.320 -0.002 0.000 0.263 76 A C 0.830 178.531 177.584 0.195 0.000 0.885 76 A CA 0.371 52.537 52.037 0.215 0.000 1.086 76 A CB -0.004 19.100 19.000 0.173 0.000 1.203 76 A HN 1.237 nan 8.150 nan 0.000 0.496 77 G N -0.326 108.623 108.800 0.248 0.000 2.476 77 G HA2 0.543 4.501 3.960 -0.002 0.000 0.286 77 G HA3 0.543 4.501 3.960 -0.002 0.000 0.286 77 G C -0.179 174.879 174.900 0.262 0.000 1.177 77 G CA 0.316 45.581 45.100 0.275 0.000 0.870 77 G HN 0.871 nan 8.290 nan 0.000 0.528 78 S N -0.973 114.862 115.700 0.225 0.000 2.567 78 S HA 0.273 4.742 4.470 -0.002 0.000 0.270 78 S C 0.284 174.819 174.600 -0.107 0.000 1.152 78 S CA -0.511 57.775 58.200 0.143 0.000 0.835 78 S CB 1.340 64.610 63.200 0.117 0.000 1.115 78 S HN 0.784 nan 8.310 nan 0.000 0.459 79 N N 0.960 119.412 118.700 -0.414 0.000 2.383 79 N HA 0.086 4.825 4.740 -0.002 0.000 0.192 79 N C 0.134 175.479 175.510 -0.275 0.000 1.141 79 N CA -0.029 52.674 53.050 -0.578 0.000 0.851 79 N CB -0.485 37.440 38.487 -0.937 0.000 0.976 79 N HN 0.390 nan 8.380 nan 0.000 0.465 80 C N 0.807 120.045 119.300 -0.103 0.000 2.319 80 C HA 0.461 4.920 4.460 -0.002 0.000 0.323 80 C C 1.695 176.718 174.990 0.055 0.000 1.277 80 C CA -0.378 58.622 59.018 -0.031 0.000 1.517 80 C CB -0.102 27.631 27.740 -0.013 0.000 2.206 80 C HN 0.467 nan 8.230 nan 0.000 0.486 81 T N 2.192 116.798 114.554 0.086 0.000 2.720 81 T HA -0.181 4.167 4.350 -0.002 0.000 0.268 81 T C 1.651 176.330 174.700 -0.035 0.000 1.037 81 T CA 2.083 64.216 62.100 0.056 0.000 1.144 81 T CB -0.182 68.708 68.868 0.037 0.000 0.864 81 T HN 0.916 nan 8.240 nan 0.000 0.444 82 E N 0.906 121.098 120.200 -0.013 0.000 2.077 82 E HA -0.215 4.133 4.350 -0.002 0.000 0.193 82 E C 2.244 178.844 176.600 0.000 0.000 0.989 82 E CA 1.240 57.632 56.400 -0.013 0.000 0.800 82 E CB -0.052 29.643 29.700 -0.008 0.000 0.746 82 E HN 0.642 nan 8.360 nan 0.000 0.452 83 E N -0.277 119.931 120.200 0.014 0.000 2.152 83 E HA -0.145 4.203 4.350 -0.002 0.000 0.192 83 E C 1.885 178.506 176.600 0.034 0.000 0.983 83 E CA 0.788 57.207 56.400 0.032 0.000 0.818 83 E CB -0.082 29.642 29.700 0.040 0.000 0.758 83 E HN 0.316 nan 8.360 nan 0.000 0.467 84 A N 1.141 123.979 122.820 0.030 0.000 1.902 84 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 84 A C 2.114 179.692 177.584 -0.010 0.000 1.181 84 A CA 1.161 53.212 52.037 0.024 0.000 0.623 84 A CB -0.564 18.430 19.000 -0.010 0.000 0.818 84 A HN 0.318 nan 8.150 nan 0.000 0.443 85 I N -0.681 119.864 120.570 -0.042 0.000 2.099 85 I HA -0.298 3.871 4.170 -0.002 0.000 0.239 85 I C 2.607 178.736 176.117 0.020 0.000 1.066 85 I CA 1.925 63.209 61.300 -0.026 0.000 1.324 85 I CB -0.400 37.578 38.000 -0.037 0.000 1.037 85 I HN 0.489 nan 8.210 nan 0.000 0.401 86 E N 1.020 121.239 120.200 0.033 0.000 2.049 86 E HA -0.259 4.090 4.350 -0.002 0.000 0.198 86 E C 2.348 178.996 176.600 0.081 0.000 1.007 86 E CA 1.571 58.009 56.400 0.063 0.000 0.809 86 E CB -0.116 29.628 29.700 0.074 0.000 0.749 86 E HN 0.431 nan 8.360 nan 0.000 0.450 87 L N 0.300 121.551 121.223 0.047 0.000 2.083 87 L HA -0.174 4.164 4.340 -0.002 0.000 0.209 87 L C 2.636 179.590 176.870 0.140 0.000 1.083 87 L CA 0.966 55.831 54.840 0.042 0.000 0.752 87 L CB -0.222 41.819 42.059 -0.030 0.000 0.899 87 L HN 0.081 nan 8.230 nan 0.000 0.433 88 S N -0.654 115.105 115.700 0.099 0.000 2.357 88 S HA -0.126 4.343 4.470 -0.002 0.000 0.221 88 S C 2.052 176.701 174.600 0.081 0.000 1.031 88 S CA 1.044 59.298 58.200 0.089 0.000 0.982 88 S CB -0.206 63.023 63.200 0.049 0.000 0.853 88 S HN 0.140 nan 8.310 nan 0.000 0.458 89 V N 1.541 121.502 119.914 0.078 0.000 2.332 89 V HA -0.183 3.935 4.120 -0.002 0.000 0.248 89 V C 1.907 178.046 176.094 0.075 0.000 1.055 89 V CA 1.887 64.225 62.300 0.063 0.000 1.038 89 V CB -0.724 31.138 31.823 0.064 0.000 0.651 89 V HN 0.508 nan 8.190 nan 0.000 0.450 90 F N 1.497 121.448 119.950 0.002 0.000 2.134 90 F HA -0.165 4.361 4.527 -0.003 0.000 0.299 90 F C 2.274 178.085 175.800 0.018 0.000 1.097 90 F CA 1.511 59.511 58.000 0.001 0.000 1.264 90 F CB -0.521 38.462 39.000 -0.029 0.000 1.001 90 F HN 0.077 nan 8.300 nan 0.000 0.479 91 A N -0.251 122.600 122.820 0.052 0.000 1.940 91 A HA -0.245 4.073 4.320 -0.002 0.000 0.219 91 A C 2.227 179.735 177.584 -0.128 0.000 1.176 91 A CA 1.895 53.916 52.037 -0.026 0.000 0.631 91 A CB -0.967 18.100 19.000 0.113 0.000 0.814 91 A HN 0.607 nan 8.150 nan 0.000 0.446 92 E N -0.348 119.801 120.200 -0.085 0.000 2.046 92 E HA -0.198 4.150 4.350 -0.002 0.000 0.190 92 E C 1.312 177.835 176.600 -0.127 0.000 0.982 92 E CA 1.145 57.502 56.400 -0.073 0.000 0.800 92 E CB -0.099 29.584 29.700 -0.029 0.000 0.756 92 E HN 0.495 nan 8.360 nan 0.000 0.449 93 D N 0.156 120.452 120.400 -0.173 0.000 2.149 93 D HA -0.151 4.487 4.640 -0.002 0.000 0.198 93 D C 1.808 177.946 176.300 -0.271 0.000 0.990 93 D CA 0.762 54.650 54.000 -0.188 0.000 0.839 93 D CB -0.158 40.538 40.800 -0.174 0.000 0.948 93 D HN 0.106 nan 8.370 nan 0.000 0.460 94 V N -0.764 118.865 119.914 -0.476 0.000 3.306 94 V HA 0.167 4.286 4.120 -0.002 0.000 0.264 94 V C 1.367 177.336 176.094 -0.209 0.000 1.149 94 V CA 1.484 63.522 62.300 -0.437 0.000 1.143 94 V CB 0.089 31.447 31.823 -0.774 0.000 0.767 94 V HN 0.440 nan 8.190 nan 0.000 0.476 95 G N -0.770 107.937 108.800 -0.155 0.000 2.175 95 G HA2 -0.061 3.897 3.960 -0.002 0.000 0.182 95 G HA3 -0.061 3.897 3.960 -0.002 0.000 0.182 95 G C 0.284 175.160 174.900 -0.039 0.000 1.003 95 G CA 0.113 45.167 45.100 -0.075 0.000 0.666 95 G HN 1.226 nan 8.290 nan 0.000 0.506 96 A N 0.111 122.908 122.820 -0.038 0.000 2.406 96 A HA 0.540 4.859 4.320 -0.002 0.000 0.243 96 A C 1.155 178.752 177.584 0.022 0.000 1.082 96 A CA 0.838 52.881 52.037 0.011 0.000 0.786 96 A CB 0.318 19.338 19.000 0.033 0.000 1.029 96 A HN 0.193 nan 8.150 nan 0.000 0.495 97 D N -0.104 120.326 120.400 0.050 0.000 2.305 97 D HA 0.341 4.979 4.640 -0.002 0.000 0.206 97 D C 0.547 176.898 176.300 0.085 0.000 0.974 97 D CA 1.589 55.622 54.000 0.055 0.000 0.871 97 D CB 0.342 41.181 40.800 0.065 0.000 0.947 97 D HN 0.725 nan 8.370 nan 0.000 0.516 98 A N -0.106 122.780 122.820 0.110 0.000 2.601 98 A HA 0.511 4.829 4.320 -0.002 0.000 0.291 98 A C -1.625 176.015 177.584 0.092 0.000 1.075 98 A CA -0.516 51.611 52.037 0.149 0.000 0.671 98 A CB 1.568 20.766 19.000 0.330 0.000 1.277 98 A HN -0.089 nan 8.150 nan 0.000 0.417 99 V N 0.919 120.875 119.914 0.070 0.000 2.604 99 V HA 0.581 4.700 4.120 -0.002 0.000 0.305 99 V C -0.754 175.344 176.094 0.006 0.000 1.043 99 V CA -0.519 61.815 62.300 0.056 0.000 0.888 99 V CB 1.538 33.406 31.823 0.074 0.000 0.995 99 V HN 0.888 nan 8.190 nan 0.000 0.429 100 L N 4.713 125.945 121.223 0.015 0.000 2.289 100 L HA 0.684 5.023 4.340 -0.002 0.000 0.285 100 L C 0.046 176.989 176.870 0.121 0.000 1.049 100 L CA 0.700 55.542 54.840 0.004 0.000 0.804 100 L CB 1.744 43.781 42.059 -0.037 0.000 1.195 100 L HN 0.645 nan 8.230 nan 0.000 0.428 101 S N 5.931 121.729 115.700 0.164 0.000 2.774 101 S HA 0.447 4.915 4.470 -0.002 0.000 0.297 101 S C -0.548 174.313 174.600 0.434 0.000 1.143 101 S CA -0.658 57.724 58.200 0.305 0.000 1.090 101 S CB 0.425 63.823 63.200 0.330 0.000 1.019 101 S HN 0.642 nan 8.310 nan 0.000 0.482 102 I N 5.116 125.934 120.570 0.414 0.000 2.638 102 I HA 0.281 4.449 4.170 -0.002 0.000 0.286 102 I C 0.897 177.231 176.117 0.363 0.000 1.088 102 I CA -0.193 61.313 61.300 0.344 0.000 1.397 102 I CB 1.166 39.316 38.000 0.251 0.000 1.414 102 I HN 0.738 nan 8.210 nan 0.000 0.566 103 T N 5.097 119.842 114.554 0.318 0.000 2.908 103 T HA 0.172 4.520 4.350 -0.002 0.000 0.301 103 T C -2.320 172.336 174.700 -0.074 0.000 1.019 103 T CA -1.073 61.120 62.100 0.155 0.000 1.152 103 T CB 0.207 69.151 68.868 0.127 0.000 0.966 103 T HN 0.354 nan 8.240 nan 0.000 0.540 104 P HA 0.075 nan 4.420 nan 0.000 0.263 104 P C -0.741 176.355 177.300 -0.340 0.000 1.168 104 P CA 0.189 62.969 63.100 -0.533 0.000 0.759 104 P CB -0.064 31.245 31.700 -0.651 0.000 0.782 105 Y N 2.167 122.432 120.300 -0.059 0.000 2.534 105 Y HA 0.455 5.006 4.550 0.001 0.000 0.329 105 Y C 1.448 177.400 175.900 0.088 0.000 1.154 105 Y CA -1.202 56.900 58.100 0.003 0.000 1.192 105 Y CB 0.109 38.584 38.460 0.025 0.000 1.275 105 Y HN 0.539 nan 8.280 nan 0.000 0.491 106 Y N 1.282 121.642 120.300 0.101 0.000 2.769 106 Y HA -0.481 4.070 4.550 0.003 0.000 0.487 106 Y C 1.306 177.189 175.900 -0.028 0.000 1.131 106 Y CA 2.454 60.586 58.100 0.055 0.000 2.888 106 Y CB -1.794 36.745 38.460 0.131 0.000 0.920 106 Y HN 0.822 nan 8.280 nan 0.000 0.553 107 N N 1.917 120.345 118.700 -0.453 0.000 2.515 107 N HA -0.060 4.679 4.740 -0.002 0.000 0.185 107 N C 0.136 175.470 175.510 -0.293 0.000 1.109 107 N CA 1.243 53.986 53.050 -0.511 0.000 0.903 107 N CB -0.450 37.760 38.487 -0.462 0.000 0.969 107 N HN 0.678 nan 8.380 nan 0.000 0.450 108 K N 0.630 120.909 120.400 -0.202 0.000 3.689 108 K HA -0.118 4.201 4.320 -0.002 0.000 0.276 108 K C -2.093 174.428 176.600 -0.131 0.000 0.932 108 K CA 0.344 56.553 56.287 -0.131 0.000 0.758 108 K CB -1.221 31.225 32.500 -0.090 0.000 1.500 108 K HN 0.484 nan 8.250 nan 0.000 0.448 109 P HA -0.027 nan 4.420 nan 0.000 0.272 109 P C 0.351 177.600 177.300 -0.086 0.000 1.230 109 P CA -0.103 62.917 63.100 -0.132 0.000 0.788 109 P CB 0.541 32.135 31.700 -0.176 0.000 0.949 110 T N -1.116 113.400 114.554 -0.062 0.000 2.766 110 T HA 0.022 4.371 4.350 -0.002 0.000 0.295 110 T C 1.488 176.177 174.700 -0.017 0.000 1.024 110 T CA -0.450 61.630 62.100 -0.033 0.000 1.018 110 T CB 0.258 69.112 68.868 -0.025 0.000 1.002 110 T HN 0.295 nan 8.240 nan 0.000 0.532 111 Q N 0.271 120.074 119.800 0.004 0.000 2.133 111 Q HA -0.191 4.148 4.340 -0.002 0.000 0.208 111 Q C 2.094 178.118 176.000 0.040 0.000 0.991 111 Q CA 2.179 58.000 55.803 0.030 0.000 0.867 111 Q CB -0.559 28.201 28.738 0.035 0.000 0.911 111 Q HN 0.909 nan 8.270 nan 0.000 0.417 112 E N -0.027 120.188 120.200 0.026 0.000 2.107 112 E HA -0.076 4.272 4.350 -0.002 0.000 0.191 112 E C 1.969 178.583 176.600 0.023 0.000 0.982 112 E CA 1.350 57.769 56.400 0.032 0.000 0.809 112 E CB -0.684 29.028 29.700 0.021 0.000 0.756 112 E HN 0.363 nan 8.360 nan 0.000 0.459 113 G N 0.885 109.682 108.800 -0.005 0.000 2.418 113 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.217 113 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.217 113 G C 1.618 176.492 174.900 -0.043 0.000 1.158 113 G CA 0.985 46.066 45.100 -0.032 0.000 0.771 113 G HN 0.309 nan 8.290 nan 0.000 0.545 114 L N -0.260 120.937 121.223 -0.044 0.000 2.012 114 L HA -0.095 4.243 4.340 -0.002 0.000 0.210 114 L C 2.957 179.881 176.870 0.091 0.000 1.073 114 L CA 1.502 56.316 54.840 -0.043 0.000 0.748 114 L CB -0.445 41.653 42.059 0.065 0.000 0.891 114 L HN 0.180 nan 8.230 nan 0.000 0.431 115 R N 0.551 121.134 120.500 0.140 0.000 2.083 115 R HA -0.197 4.141 4.340 -0.002 0.000 0.237 115 R C 2.362 178.751 176.300 0.148 0.000 1.137 115 R CA 1.694 57.907 56.100 0.189 0.000 0.951 115 R CB -0.036 30.353 30.300 0.149 0.000 0.851 115 R HN 0.302 nan 8.270 nan 0.000 0.434 116 K N -0.845 119.606 120.400 0.086 0.000 2.025 116 K HA -0.194 4.125 4.320 -0.002 0.000 0.207 116 K C 2.206 178.812 176.600 0.010 0.000 1.049 116 K CA 1.398 57.718 56.287 0.056 0.000 0.933 116 K CB -0.493 32.027 32.500 0.034 0.000 0.714 116 K HN 0.369 nan 8.250 nan 0.000 0.438 117 H N 0.168 119.158 119.070 -0.135 0.000 2.265 117 H HA -0.199 4.354 4.556 -0.005 0.000 0.293 117 H C 1.871 177.052 175.328 -0.245 0.000 1.089 117 H CA 2.170 58.067 56.048 -0.253 0.000 1.244 117 H CB -0.120 29.382 29.762 -0.433 0.000 1.355 117 H HN 0.104 nan 8.280 nan 0.000 0.485 118 F N 0.406 120.359 119.950 0.005 0.000 2.325 118 F HA 0.036 4.562 4.527 -0.002 0.000 0.299 118 F C 2.889 178.522 175.800 -0.278 0.000 1.090 118 F CA 0.852 58.785 58.000 -0.111 0.000 1.392 118 F CB -0.875 38.124 39.000 -0.002 0.000 1.053 118 F HN 0.248 nan 8.300 nan 0.000 0.521 119 G N 0.288 109.035 108.800 -0.088 0.000 2.446 119 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.217 119 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.217 119 G C 1.921 176.635 174.900 -0.310 0.000 1.168 119 G CA 0.631 45.536 45.100 -0.325 0.000 0.771 119 G HN 0.135 nan 8.290 nan 0.000 0.551 120 K N 0.346 120.640 120.400 -0.176 0.000 2.097 120 K HA 0.004 4.322 4.320 -0.002 0.000 0.206 120 K C 2.633 179.129 176.600 -0.175 0.000 1.049 120 K CA 0.757 56.955 56.287 -0.148 0.000 0.933 120 K CB -0.842 31.574 32.500 -0.139 0.000 0.717 120 K HN 0.293 nan 8.250 nan 0.000 0.442 121 V N 1.807 121.588 119.914 -0.221 0.000 2.261 121 V HA -0.254 3.864 4.120 -0.002 0.000 0.246 121 V C 2.546 178.559 176.094 -0.135 0.000 1.047 121 V CA 2.082 64.292 62.300 -0.150 0.000 1.015 121 V CB -0.867 30.900 31.823 -0.094 0.000 0.642 121 V HN 0.306 nan 8.190 nan 0.000 0.446 122 A N -0.495 122.177 122.820 -0.246 0.000 1.902 122 A HA -0.264 4.055 4.320 -0.002 0.000 0.217 122 A C 2.138 179.620 177.584 -0.169 0.000 1.181 122 A CA 1.983 53.846 52.037 -0.289 0.000 0.623 122 A CB -0.532 18.066 19.000 -0.670 0.000 0.818 122 A HN 0.629 nan 8.150 nan 0.000 0.443 123 E N 0.083 120.182 120.200 -0.168 0.000 2.268 123 E HA -0.121 4.228 4.350 -0.002 0.000 0.195 123 E C 2.170 178.770 176.600 0.001 0.000 0.995 123 E CA 1.132 57.534 56.400 0.002 0.000 0.836 123 E CB -0.094 29.631 29.700 0.042 0.000 0.763 123 E HN 0.813 nan 8.360 nan 0.000 0.491 124 S N 0.271 115.954 115.700 -0.028 0.000 2.489 124 S HA 0.005 4.474 4.470 -0.002 0.000 0.228 124 S C 0.924 175.526 174.600 0.003 0.000 0.995 124 S CA 0.047 58.240 58.200 -0.011 0.000 0.934 124 S CB -0.386 62.801 63.200 -0.022 0.000 0.771 124 S HN 0.324 nan 8.310 nan 0.000 0.522 125 I N -3.146 117.427 120.570 0.004 0.000 3.195 125 I HA 0.576 4.744 4.170 -0.002 0.000 0.313 125 I C -0.370 175.759 176.117 0.021 0.000 1.237 125 I CA -1.221 60.087 61.300 0.013 0.000 0.963 125 I CB 1.635 39.643 38.000 0.014 0.000 1.278 125 I HN -0.220 nan 8.210 nan 0.000 0.460 126 N N 1.239 119.952 118.700 0.022 0.000 2.282 126 N HA 0.368 5.106 4.740 -0.002 0.000 0.185 126 N C -0.106 175.422 175.510 0.030 0.000 1.099 126 N CA -0.387 52.680 53.050 0.028 0.000 0.878 126 N CB 0.274 38.775 38.487 0.022 0.000 0.993 126 N HN 0.376 nan 8.380 nan 0.000 0.481 127 L N 2.109 123.350 121.223 0.030 0.000 2.529 127 L HA 0.089 4.427 4.340 -0.002 0.000 0.287 127 L C -2.010 174.899 176.870 0.064 0.000 1.241 127 L CA -1.294 53.572 54.840 0.043 0.000 0.857 127 L CB -0.217 41.870 42.059 0.046 0.000 1.113 127 L HN -0.134 nan 8.230 nan 0.000 0.504 128 P HA 0.162 nan 4.420 nan 0.000 0.269 128 P C -0.737 176.657 177.300 0.156 0.000 1.209 128 P CA 0.218 63.408 63.100 0.150 0.000 0.776 128 P CB 0.559 32.391 31.700 0.219 0.000 0.876 129 I N 1.802 122.437 120.570 0.108 0.000 2.436 129 I HA 0.221 4.390 4.170 -0.002 0.000 0.289 129 I C -0.485 175.588 176.117 -0.074 0.000 1.010 129 I CA -1.001 60.309 61.300 0.017 0.000 1.098 129 I CB 1.961 39.955 38.000 -0.010 0.000 1.266 129 I HN -0.048 nan 8.210 nan 0.000 0.434 130 V N 7.218 127.021 119.914 -0.185 0.000 2.364 130 V HA 0.297 4.415 4.120 -0.002 0.000 0.272 130 V C 0.308 176.290 176.094 -0.186 0.000 1.036 130 V CA -0.574 61.548 62.300 -0.296 0.000 0.880 130 V CB 0.931 32.443 31.823 -0.519 0.000 0.991 130 V HN 0.473 nan 8.190 nan 0.000 0.460 131 L N 5.386 126.477 121.223 -0.220 0.000 2.367 131 L HA 0.302 4.640 4.340 -0.002 0.000 0.275 131 L C -0.498 176.353 176.870 -0.032 0.000 1.129 131 L CA -0.192 54.487 54.840 -0.270 0.000 0.839 131 L CB 0.235 42.021 42.059 -0.455 0.000 1.133 131 L HN 0.595 nan 8.230 nan 0.000 0.453 132 Y N 4.155 124.411 120.300 -0.073 0.000 2.328 132 Y HA 0.365 4.915 4.550 -0.001 0.000 0.333 132 Y C -0.535 175.395 175.900 0.050 0.000 0.958 132 Y CA -1.770 56.325 58.100 -0.008 0.000 1.167 132 Y CB 1.297 39.773 38.460 0.025 0.000 1.151 132 Y HN 0.557 nan 8.280 nan 0.000 0.470 133 N N 4.279 123.062 118.700 0.139 0.000 2.392 133 N HA 0.510 5.249 4.740 -0.002 0.000 0.283 133 N C -1.930 173.511 175.510 -0.115 0.000 1.003 133 N CA -0.344 52.690 53.050 -0.027 0.000 0.892 133 N CB 1.604 40.115 38.487 0.040 0.000 1.193 133 N HN 0.430 nan 8.380 nan 0.000 0.487 134 V N 6.779 126.550 119.914 -0.238 0.000 2.811 134 V HA 0.385 4.504 4.120 -0.002 0.000 0.266 134 V C -2.000 174.033 176.094 -0.103 0.000 0.872 134 V CA -1.406 60.793 62.300 -0.169 0.000 0.992 134 V CB 1.394 33.039 31.823 -0.295 0.000 1.016 134 V HN 0.653 nan 8.190 nan 0.000 0.496 135 P HA -0.148 nan 4.420 nan 0.000 0.218 135 P C 1.756 179.044 177.300 -0.020 0.000 1.146 135 P CA 2.091 65.176 63.100 -0.025 0.000 0.813 135 P CB 0.106 31.801 31.700 -0.009 0.000 0.778 136 S N -0.895 114.790 115.700 -0.025 0.000 2.447 136 S HA -0.055 4.413 4.470 -0.002 0.000 0.233 136 S C 1.915 176.504 174.600 -0.019 0.000 1.006 136 S CA 0.616 58.803 58.200 -0.021 0.000 0.957 136 S CB -0.661 62.520 63.200 -0.032 0.000 0.773 136 S HN 0.166 nan 8.310 nan 0.000 0.507 137 R N 0.641 121.122 120.500 -0.030 0.000 2.175 137 R HA 0.122 4.460 4.340 -0.002 0.000 0.202 137 R C 2.324 178.628 176.300 0.007 0.000 1.018 137 R CA 1.257 57.341 56.100 -0.027 0.000 1.029 137 R CB -0.228 30.037 30.300 -0.058 0.000 0.959 137 R HN 0.694 nan 8.270 nan 0.000 0.480 138 T N -3.086 111.476 114.554 0.013 0.000 3.037 138 T HA 0.335 4.684 4.350 -0.002 0.000 0.252 138 T C 1.283 176.026 174.700 0.072 0.000 1.073 138 T CA 0.448 62.596 62.100 0.080 0.000 1.091 138 T CB 0.781 69.681 68.868 0.052 0.000 0.935 138 T HN 0.176 nan 8.240 nan 0.000 0.488 139 A N -0.506 122.335 122.820 0.036 0.000 3.383 139 A HA -0.070 4.249 4.320 -0.002 0.000 0.264 139 A C 0.437 178.026 177.584 0.008 0.000 1.154 139 A CA 0.784 52.837 52.037 0.027 0.000 1.179 139 A CB -2.197 16.830 19.000 0.045 0.000 1.133 139 A HN 1.052 nan 8.150 nan 0.000 0.933 140 V N -0.187 119.728 119.914 0.002 0.000 2.876 140 V HA 0.729 4.848 4.120 -0.002 0.000 0.312 140 V C -0.710 175.385 176.094 0.001 0.000 1.085 140 V CA -0.253 62.044 62.300 -0.006 0.000 0.945 140 V CB 2.058 33.867 31.823 -0.024 0.000 1.017 140 V HN 0.716 nan 8.190 nan 0.000 0.428 141 N N 3.895 122.600 118.700 0.008 0.000 2.443 141 N HA 0.415 5.154 4.740 -0.002 0.000 0.269 141 N C -1.074 174.456 175.510 0.034 0.000 0.985 141 N CA -0.457 52.604 53.050 0.017 0.000 0.921 141 N CB 1.554 40.050 38.487 0.015 0.000 1.195 141 N HN 0.632 nan 8.380 nan 0.000 0.492 142 L N 2.922 124.176 121.223 0.051 0.000 2.385 142 L HA 0.303 4.641 4.340 -0.002 0.000 0.281 142 L C 0.002 176.905 176.870 0.054 0.000 1.106 142 L CA 0.227 55.112 54.840 0.076 0.000 0.856 142 L CB -0.113 42.010 42.059 0.106 0.000 1.186 142 L HN 0.560 nan 8.230 nan 0.000 0.453 143 E N 6.594 126.826 120.200 0.053 0.000 2.343 143 E HA 0.152 4.501 4.350 -0.002 0.000 0.269 143 E C -1.719 174.907 176.600 0.043 0.000 1.047 143 E CA -1.465 54.960 56.400 0.042 0.000 0.874 143 E CB 0.667 30.390 29.700 0.038 0.000 1.033 143 E HN 0.517 nan 8.360 nan 0.000 0.409 144 P HA -0.255 nan 4.420 nan 0.000 0.218 144 P C 1.011 178.336 177.300 0.042 0.000 1.148 144 P CA 1.588 64.712 63.100 0.039 0.000 0.822 144 P CB 0.093 31.819 31.700 0.043 0.000 0.784 145 K N -1.163 119.262 120.400 0.042 0.000 2.097 145 K HA -0.078 4.241 4.320 -0.002 0.000 0.206 145 K C 1.561 178.190 176.600 0.049 0.000 1.049 145 K CA 1.766 58.078 56.287 0.042 0.000 0.933 145 K CB -1.460 31.063 32.500 0.038 0.000 0.717 145 K HN 0.015 nan 8.250 nan 0.000 0.442 146 T N 1.346 115.934 114.554 0.057 0.000 2.770 146 T HA -0.051 4.298 4.350 -0.002 0.000 0.263 146 T C 2.087 176.834 174.700 0.079 0.000 1.039 146 T CA 1.239 63.385 62.100 0.077 0.000 1.142 146 T CB -0.259 68.664 68.868 0.092 0.000 0.868 146 T HN 0.037 nan 8.240 nan 0.000 0.435 147 V N 2.030 121.977 119.914 0.055 0.000 2.324 147 V HA -0.242 3.876 4.120 -0.002 0.000 0.250 147 V C 2.523 178.642 176.094 0.041 0.000 1.060 147 V CA 1.839 64.158 62.300 0.031 0.000 1.042 147 V CB -0.625 31.203 31.823 0.009 0.000 0.650 147 V HN 0.469 nan 8.190 nan 0.000 0.450 148 K N -0.024 120.400 120.400 0.041 0.000 2.026 148 K HA -0.160 4.159 4.320 -0.002 0.000 0.208 148 K C 2.162 178.787 176.600 0.042 0.000 1.048 148 K CA 1.554 57.862 56.287 0.035 0.000 0.929 148 K CB -0.230 32.287 32.500 0.028 0.000 0.713 148 K HN 0.418 nan 8.250 nan 0.000 0.439 149 L N 1.090 122.344 121.223 0.053 0.000 2.012 149 L HA -0.243 4.096 4.340 -0.002 0.000 0.210 149 L C 2.534 179.460 176.870 0.093 0.000 1.073 149 L CA 1.234 56.109 54.840 0.059 0.000 0.748 149 L CB -0.603 41.497 42.059 0.068 0.000 0.891 149 L HN 0.225 nan 8.230 nan 0.000 0.431 150 L N -0.216 121.091 121.223 0.140 0.000 1.997 150 L HA -0.290 4.049 4.340 -0.002 0.000 0.216 150 L C 2.880 179.882 176.870 0.220 0.000 1.074 150 L CA 1.619 56.600 54.840 0.236 0.000 0.763 150 L CB -0.765 41.395 42.059 0.168 0.000 0.890 150 L HN 0.299 nan 8.230 nan 0.000 0.434 151 A N -0.530 122.358 122.820 0.114 0.000 1.898 151 A HA -0.205 4.114 4.320 -0.002 0.000 0.216 151 A C 2.129 179.743 177.584 0.051 0.000 1.181 151 A CA 1.582 53.670 52.037 0.085 0.000 0.620 151 A CB -0.468 18.561 19.000 0.049 0.000 0.819 151 A HN 0.476 nan 8.150 nan 0.000 0.442 152 E N -0.754 119.461 120.200 0.025 0.000 2.160 152 E HA -0.229 4.119 4.350 -0.002 0.000 0.195 152 E C 1.980 178.539 176.600 -0.068 0.000 0.991 152 E CA 1.423 57.814 56.400 -0.014 0.000 0.810 152 E CB -0.052 29.640 29.700 -0.014 0.000 0.742 152 E HN 0.844 nan 8.360 nan 0.000 0.466 153 E N -0.487 119.641 120.200 -0.120 0.000 2.140 153 E HA -0.049 4.300 4.350 -0.002 0.000 0.191 153 E C -0.395 175.894 176.600 -0.518 0.000 0.973 153 E CA 0.331 56.498 56.400 -0.388 0.000 0.829 153 E CB 0.376 29.686 29.700 -0.650 0.000 0.781 153 E HN 0.125 nan 8.360 nan 0.000 0.466 154 Y N 0.568 120.881 120.300 0.022 0.000 2.345 154 Y HA 0.171 4.717 4.550 -0.006 0.000 0.331 154 Y C 1.036 176.947 175.900 0.019 0.000 0.959 154 Y CA -0.532 57.582 58.100 0.023 0.000 1.204 154 Y CB 1.876 40.355 38.460 0.031 0.000 1.135 154 Y HN 0.003 nan 8.280 nan 0.000 0.477 155 S N 0.361 116.142 115.700 0.134 0.000 2.442 155 S HA -0.198 4.271 4.470 -0.002 0.000 0.236 155 S C 1.223 175.881 174.600 0.098 0.000 1.007 155 S CA 1.436 59.689 58.200 0.088 0.000 0.965 155 S CB -0.236 62.997 63.200 0.054 0.000 0.773 155 S HN 0.803 nan 8.310 nan 0.000 0.504 156 N N 1.314 120.089 118.700 0.126 0.000 2.398 156 N HA 0.070 4.808 4.740 -0.002 0.000 0.188 156 N C 0.087 175.651 175.510 0.090 0.000 1.122 156 N CA -0.074 53.033 53.050 0.096 0.000 0.866 156 N CB -0.387 38.147 38.487 0.079 0.000 0.970 156 N HN 0.378 nan 8.380 nan 0.000 0.462 157 I N 1.589 122.220 120.570 0.101 0.000 2.329 157 I HA 0.022 4.191 4.170 -0.002 0.000 0.295 157 I C 0.988 177.143 176.117 0.064 0.000 1.109 157 I CA 0.177 61.512 61.300 0.059 0.000 1.297 157 I CB 0.715 38.756 38.000 0.068 0.000 1.433 157 I HN 0.173 nan 8.210 nan 0.000 0.509 158 S N 4.930 120.678 115.700 0.079 0.000 2.641 158 S HA 0.409 4.877 4.470 -0.002 0.000 0.239 158 S C 0.615 175.296 174.600 0.134 0.000 1.081 158 S CA 0.454 58.745 58.200 0.152 0.000 0.904 158 S CB 0.577 63.959 63.200 0.303 0.000 0.803 158 S HN 0.700 nan 8.310 nan 0.000 0.510 159 A N 0.530 123.363 122.820 0.020 0.000 2.566 159 A HA 0.747 5.066 4.320 -0.002 0.000 0.292 159 A C -1.466 176.041 177.584 -0.128 0.000 1.112 159 A CA -0.582 51.417 52.037 -0.063 0.000 0.707 159 A CB 1.755 20.636 19.000 -0.199 0.000 1.302 159 A HN 0.386 nan 8.150 nan 0.000 0.409 160 V N 1.086 120.942 119.914 -0.096 0.000 2.448 160 V HA 0.429 4.547 4.120 -0.002 0.000 0.295 160 V C 0.120 176.170 176.094 -0.074 0.000 1.025 160 V CA -0.793 61.456 62.300 -0.086 0.000 0.859 160 V CB 1.464 33.263 31.823 -0.039 0.000 0.988 160 V HN 0.879 nan 8.190 nan 0.000 0.431 161 K N 3.253 123.609 120.400 -0.074 0.000 2.262 161 K HA 0.213 4.532 4.320 -0.002 0.000 0.288 161 K C -0.240 176.423 176.600 0.106 0.000 1.090 161 K CA -0.242 56.017 56.287 -0.047 0.000 0.918 161 K CB 0.451 32.826 32.500 -0.208 0.000 1.139 161 K HN 0.725 nan 8.250 nan 0.000 0.462 162 E N 3.887 124.133 120.200 0.076 0.000 2.014 162 E HA 0.202 4.551 4.350 -0.002 0.000 0.275 162 E C -0.244 176.428 176.600 0.121 0.000 0.997 162 E CA -0.137 56.322 56.400 0.099 0.000 0.804 162 E CB 1.166 30.902 29.700 0.061 0.000 1.090 162 E HN 0.609 nan 8.360 nan 0.000 0.401 163 A N 4.690 127.613 122.820 0.171 0.000 2.308 163 A HA 0.074 4.392 4.320 -0.002 0.000 0.217 163 A C 0.859 178.487 177.584 0.073 0.000 1.216 163 A CA -0.325 51.799 52.037 0.146 0.000 0.864 163 A CB -0.254 18.887 19.000 0.236 0.000 0.902 163 A HN 0.500 nan 8.150 nan 0.000 0.499 164 N N 1.666 120.400 118.700 0.056 0.000 2.452 164 N HA 0.080 4.818 4.740 -0.002 0.000 0.266 164 N C -1.725 173.804 175.510 0.031 0.000 1.209 164 N CA -1.446 51.623 53.050 0.031 0.000 0.929 164 N CB 1.249 39.753 38.487 0.028 0.000 1.063 164 N HN 0.123 nan 8.380 nan 0.000 0.472 165 P HA -0.032 nan 4.420 nan 0.000 0.245 165 P C -0.152 177.161 177.300 0.021 0.000 1.212 165 P CA 0.156 63.268 63.100 0.020 0.000 0.774 165 P CB 0.129 31.831 31.700 0.002 0.000 0.999 166 N N 1.357 120.068 118.700 0.018 0.000 2.415 166 N HA 0.052 4.791 4.740 -0.002 0.000 0.250 166 N C 0.932 176.453 175.510 0.019 0.000 1.127 166 N CA -0.021 53.039 53.050 0.016 0.000 0.945 166 N CB -0.225 38.270 38.487 0.013 0.000 1.196 166 N HN -0.002 nan 8.380 nan 0.000 0.499 167 L N 1.888 123.122 121.223 0.018 0.000 2.552 167 L HA -0.061 4.277 4.340 -0.002 0.000 0.227 167 L C 1.936 178.813 176.870 0.012 0.000 1.146 167 L CA 0.485 55.336 54.840 0.019 0.000 0.858 167 L CB -0.377 41.692 42.059 0.017 0.000 0.969 167 L HN 0.560 nan 8.230 nan 0.000 0.451 168 S N -1.140 114.564 115.700 0.007 0.000 2.489 168 S HA -0.212 4.257 4.470 -0.002 0.000 0.228 168 S C 1.828 176.435 174.600 0.011 0.000 0.995 168 S CA 0.605 58.807 58.200 0.002 0.000 0.934 168 S CB -0.075 63.121 63.200 -0.007 0.000 0.771 168 S HN 0.490 nan 8.310 nan 0.000 0.522 169 Q N 0.965 120.776 119.800 0.017 0.000 2.124 169 Q HA -0.071 4.268 4.340 -0.002 0.000 0.202 169 Q C 1.896 177.914 176.000 0.031 0.000 0.977 169 Q CA 1.721 57.539 55.803 0.024 0.000 0.850 169 Q CB -0.313 28.441 28.738 0.026 0.000 0.901 169 Q HN 0.497 nan 8.270 nan 0.000 0.429 170 V N 0.736 120.668 119.914 0.030 0.000 2.407 170 V HA -0.239 3.880 4.120 -0.002 0.000 0.248 170 V C 2.280 178.397 176.094 0.038 0.000 1.055 170 V CA 1.939 64.260 62.300 0.035 0.000 1.049 170 V CB -0.441 31.403 31.823 0.036 0.000 0.662 170 V HN 0.554 nan 8.190 nan 0.000 0.455 171 S N -0.384 115.333 115.700 0.029 0.000 2.461 171 S HA -0.119 4.350 4.470 -0.002 0.000 0.228 171 S C 1.677 176.314 174.600 0.061 0.000 1.005 171 S CA 0.928 59.149 58.200 0.035 0.000 0.942 171 S CB -0.291 62.914 63.200 0.009 0.000 0.776 171 S HN 0.710 nan 8.310 nan 0.000 0.514 172 E N 1.818 122.048 120.200 0.050 0.000 2.077 172 E HA -0.039 4.310 4.350 -0.002 0.000 0.193 172 E C 1.920 178.578 176.600 0.098 0.000 0.989 172 E CA 1.214 57.661 56.400 0.079 0.000 0.800 172 E CB -0.494 29.236 29.700 0.050 0.000 0.746 172 E HN 0.460 nan 8.360 nan 0.000 0.452 173 L N 0.760 122.023 121.223 0.067 0.000 2.046 173 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 173 L C 2.390 179.297 176.870 0.062 0.000 1.077 173 L CA 0.650 55.523 54.840 0.056 0.000 0.747 173 L CB -0.343 41.741 42.059 0.041 0.000 0.896 173 L HN 0.204 nan 8.230 nan 0.000 0.432 174 I N -0.638 119.976 120.570 0.073 0.000 2.252 174 I HA -0.285 3.883 4.170 -0.002 0.000 0.245 174 I C 2.541 178.709 176.117 0.085 0.000 1.102 174 I CA 1.648 62.990 61.300 0.070 0.000 1.385 174 I CB -1.218 36.823 38.000 0.067 0.000 1.064 174 I HN 0.356 nan 8.210 nan 0.000 0.414 175 H N 1.150 120.228 119.070 0.013 0.000 2.321 175 H HA -0.145 4.409 4.556 -0.003 0.000 0.300 175 H C 1.571 176.906 175.328 0.012 0.000 1.087 175 H CA 2.268 58.323 56.048 0.011 0.000 1.319 175 H CB 0.239 30.006 29.762 0.009 0.000 1.379 175 H HN 0.236 nan 8.280 nan 0.000 0.501 176 D N -0.774 119.630 120.400 0.006 0.000 2.615 176 D HA 0.178 4.816 4.640 -0.002 0.000 0.259 176 D C 2.222 178.509 176.300 -0.022 0.000 0.999 176 D CA 1.003 54.980 54.000 -0.038 0.000 0.938 176 D CB -0.733 40.098 40.800 0.051 0.000 1.121 176 D HN 0.403 nan 8.370 nan 0.000 0.487 177 A N 1.592 124.417 122.820 0.010 0.000 1.884 177 A HA -0.259 4.060 4.320 -0.002 0.000 0.219 177 A C 0.660 178.248 177.584 0.007 0.000 1.197 177 A CA 1.945 53.991 52.037 0.014 0.000 0.637 177 A CB -0.805 18.209 19.000 0.022 0.000 0.827 177 A HN 0.324 nan 8.150 nan 0.000 0.450 178 K N -1.269 119.132 120.400 0.002 0.000 3.730 178 K HA -0.173 4.145 4.320 -0.002 0.000 0.276 178 K C -0.767 175.846 176.600 0.022 0.000 0.904 178 K CA 0.904 57.197 56.287 0.009 0.000 0.741 178 K CB -1.959 30.541 32.500 0.001 0.000 1.542 178 K HN 0.704 nan 8.250 nan 0.000 0.446 179 I N -3.900 116.687 120.570 0.027 0.000 2.934 179 I HA 0.367 4.535 4.170 -0.002 0.000 0.306 179 I C 0.215 176.359 176.117 0.045 0.000 1.110 179 I CA -0.994 60.328 61.300 0.036 0.000 1.019 179 I CB 1.832 39.844 38.000 0.021 0.000 1.227 179 I HN -0.026 nan 8.210 nan 0.000 0.434 180 T N 2.835 117.429 114.554 0.068 0.000 2.870 180 T HA 0.387 4.736 4.350 -0.002 0.000 0.300 180 T C 0.035 174.763 174.700 0.046 0.000 0.989 180 T CA -0.245 61.902 62.100 0.078 0.000 1.139 180 T CB 0.521 69.473 68.868 0.141 0.000 0.920 180 T HN 0.422 nan 8.240 nan 0.000 0.537 181 V N 5.751 125.693 119.914 0.046 0.000 2.406 181 V HA 0.339 4.458 4.120 -0.002 0.000 0.272 181 V C 0.190 176.306 176.094 0.036 0.000 1.043 181 V CA -0.608 61.711 62.300 0.032 0.000 0.915 181 V CB 0.670 32.517 31.823 0.040 0.000 0.988 181 V HN 0.674 nan 8.190 nan 0.000 0.466 182 L N 3.677 124.902 121.223 0.004 0.000 2.317 182 L HA 0.489 4.828 4.340 -0.002 0.000 0.281 182 L C 0.612 177.498 176.870 0.026 0.000 1.024 182 L CA -0.247 54.600 54.840 0.011 0.000 0.810 182 L CB 1.816 43.840 42.059 -0.060 0.000 1.240 182 L HN 0.629 nan 8.230 nan 0.000 0.427 183 S N 1.128 116.865 115.700 0.061 0.000 2.533 183 S HA 0.192 4.660 4.470 -0.002 0.000 0.282 183 S C 1.032 175.670 174.600 0.062 0.000 1.304 183 S CA -0.059 58.188 58.200 0.078 0.000 1.063 183 S CB 0.836 64.104 63.200 0.113 0.000 0.881 183 S HN 0.810 nan 8.310 nan 0.000 0.493 184 G N 3.994 112.835 108.800 0.068 0.000 3.088 184 G HA2 0.168 4.127 3.960 -0.002 0.000 0.217 184 G HA3 0.168 4.127 3.960 -0.002 0.000 0.217 184 G C 0.064 175.018 174.900 0.090 0.000 1.159 184 G CA -0.346 44.790 45.100 0.060 0.000 0.760 184 G HN 0.663 nan 8.290 nan 0.000 0.550 185 N N 0.770 119.535 118.700 0.109 0.000 2.504 185 N HA 0.134 4.873 4.740 -0.002 0.000 0.280 185 N C -0.350 175.271 175.510 0.186 0.000 1.052 185 N CA -0.517 52.607 53.050 0.124 0.000 0.887 185 N CB 2.137 40.685 38.487 0.103 0.000 1.323 185 N HN -0.154 nan 8.380 nan 0.000 0.509 186 D N 1.081 121.598 120.400 0.194 0.000 2.133 186 D HA -0.212 4.426 4.640 -0.002 0.000 0.192 186 D C 1.548 178.084 176.300 0.393 0.000 1.001 186 D CA 1.619 55.797 54.000 0.295 0.000 0.844 186 D CB 0.328 41.168 40.800 0.067 0.000 0.944 186 D HN 0.664 nan 8.370 nan 0.000 0.447 187 E N 0.608 121.004 120.200 0.327 0.000 2.482 187 E HA -0.094 4.255 4.350 -0.002 0.000 0.196 187 E C 1.857 178.681 176.600 0.375 0.000 1.047 187 E CA 0.268 56.907 56.400 0.399 0.000 0.869 187 E CB -0.321 29.642 29.700 0.439 0.000 0.836 187 E HN 0.362 nan 8.360 nan 0.000 0.520 188 L N 0.799 122.177 121.223 0.259 0.000 2.693 188 L HA 0.156 4.495 4.340 -0.002 0.000 0.235 188 L C 1.643 178.601 176.870 0.146 0.000 1.127 188 L CA 0.126 55.071 54.840 0.174 0.000 0.914 188 L CB 0.086 42.220 42.059 0.126 0.000 1.193 188 L HN -0.017 nan 8.230 nan 0.000 0.502 189 T N 0.980 115.649 114.554 0.192 0.000 2.652 189 T HA -0.256 4.092 4.350 -0.002 0.000 0.267 189 T C 1.903 176.652 174.700 0.082 0.000 1.039 189 T CA 1.629 63.811 62.100 0.138 0.000 1.153 189 T CB -0.149 68.809 68.868 0.150 0.000 0.863 189 T HN 0.287 nan 8.240 nan 0.000 0.428 190 L N 2.086 123.345 121.223 0.061 0.000 1.989 190 L HA -0.084 4.254 4.340 -0.002 0.000 0.211 190 L C -0.489 176.449 176.870 0.114 0.000 1.071 190 L CA 1.654 56.532 54.840 0.063 0.000 0.749 190 L CB -1.130 40.874 42.059 -0.092 0.000 0.890 190 L HN 0.207 nan 8.230 nan 0.000 0.431 191 P HA -0.169 nan 4.420 nan 0.000 0.218 191 P C 1.931 179.245 177.300 0.024 0.000 1.149 191 P CA 1.585 64.679 63.100 -0.010 0.000 0.817 191 P CB -0.117 31.566 31.700 -0.027 0.000 0.785 192 I N -0.470 120.133 120.570 0.055 0.000 2.208 192 I HA -0.228 3.940 4.170 -0.002 0.000 0.245 192 I C 2.560 178.724 176.117 0.079 0.000 1.097 192 I CA 1.401 62.738 61.300 0.062 0.000 1.363 192 I CB -0.548 37.495 38.000 0.070 0.000 1.051 192 I HN -0.161 nan 8.210 nan 0.000 0.413 193 I N 0.695 121.336 120.570 0.117 0.000 2.315 193 I HA -0.256 3.913 4.170 -0.002 0.000 0.248 193 I C 2.803 179.051 176.117 0.219 0.000 1.117 193 I CA 1.161 62.557 61.300 0.161 0.000 1.404 193 I CB -0.494 37.600 38.000 0.157 0.000 1.071 193 I HN 0.167 nan 8.210 nan 0.000 0.419 194 A N 0.849 123.790 122.820 0.201 0.000 1.940 194 A HA -0.178 4.141 4.320 -0.002 0.000 0.219 194 A C 2.254 179.813 177.584 -0.041 0.000 1.176 194 A CA 1.511 53.507 52.037 -0.067 0.000 0.631 194 A CB -0.830 17.911 19.000 -0.431 0.000 0.814 194 A HN 0.430 nan 8.150 nan 0.000 0.446 195 L N -1.799 119.422 121.223 -0.004 0.000 2.478 195 L HA 0.125 4.464 4.340 -0.002 0.000 0.223 195 L C 1.655 178.544 176.870 0.032 0.000 1.140 195 L CA 0.689 55.531 54.840 0.003 0.000 0.842 195 L CB -0.004 42.061 42.059 0.009 0.000 0.953 195 L HN 0.639 nan 8.230 nan 0.000 0.452 196 G N -0.955 107.879 108.800 0.057 0.000 2.175 196 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.182 196 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.182 196 G C 0.516 175.458 174.900 0.069 0.000 1.003 196 G CA -0.393 44.746 45.100 0.065 0.000 0.666 196 G HN 0.463 nan 8.290 nan 0.000 0.506 197 G N -0.389 108.455 108.800 0.073 0.000 2.636 197 G HA2 0.467 4.425 3.960 -0.002 0.000 0.246 197 G HA3 0.467 4.425 3.960 -0.002 0.000 0.246 197 G C 0.662 175.610 174.900 0.079 0.000 1.216 197 G CA 0.033 45.176 45.100 0.072 0.000 0.854 197 G HN 0.150 nan 8.290 nan 0.000 0.572 198 K N 0.163 120.615 120.400 0.086 0.000 2.402 198 K HA 0.311 4.630 4.320 -0.002 0.000 0.204 198 K C 0.880 177.548 176.600 0.113 0.000 1.056 198 K CA 0.528 56.872 56.287 0.094 0.000 1.069 198 K CB 1.107 33.673 32.500 0.111 0.000 0.888 198 K HN 0.807 nan 8.250 nan 0.000 0.546 199 G N -0.206 108.662 108.800 0.114 0.000 2.399 199 G HA2 0.262 4.220 3.960 -0.002 0.000 0.256 199 G HA3 0.262 4.220 3.960 -0.002 0.000 0.256 199 G C -1.854 173.130 174.900 0.141 0.000 1.236 199 G CA -0.080 45.099 45.100 0.132 0.000 0.914 199 G HN -0.027 nan 8.290 nan 0.000 0.482 200 V N -0.342 119.693 119.914 0.202 0.000 3.048 200 V HA 0.733 4.852 4.120 -0.002 0.000 0.303 200 V C -1.388 174.841 176.094 0.224 0.000 1.214 200 V CA -0.883 61.531 62.300 0.190 0.000 0.984 200 V CB 1.887 33.859 31.823 0.248 0.000 1.054 200 V HN 0.821 nan 8.190 nan 0.000 0.430 201 I N 4.774 125.405 120.570 0.102 0.000 2.330 201 I HA 0.570 4.739 4.170 -0.002 0.000 0.289 201 I C -0.008 176.131 176.117 0.038 0.000 1.001 201 I CA -0.008 61.322 61.300 0.050 0.000 1.193 201 I CB 1.714 39.642 38.000 -0.119 0.000 1.345 201 I HN 0.656 nan 8.210 nan 0.000 0.461 202 S N 4.541 120.274 115.700 0.055 0.000 2.513 202 S HA 0.477 4.945 4.470 -0.002 0.000 0.299 202 S C 0.590 175.154 174.600 -0.060 0.000 1.087 202 S CA -0.669 57.536 58.200 0.008 0.000 1.012 202 S CB 1.891 65.108 63.200 0.028 0.000 1.044 202 S HN 0.344 nan 8.310 nan 0.000 0.485 203 V N 4.655 124.515 119.914 -0.090 0.000 2.331 203 V HA 0.002 4.120 4.120 -0.002 0.000 0.242 203 V C 2.335 178.335 176.094 -0.156 0.000 1.034 203 V CA 1.515 63.760 62.300 -0.092 0.000 1.027 203 V CB -0.517 31.275 31.823 -0.053 0.000 0.667 203 V HN 0.756 nan 8.190 nan 0.000 0.457 204 V N 0.626 120.376 119.914 -0.273 0.000 2.720 204 V HA -0.156 3.963 4.120 -0.002 0.000 0.256 204 V C 2.493 178.376 176.094 -0.353 0.000 1.082 204 V CA 1.781 63.877 62.300 -0.340 0.000 1.101 204 V CB -0.314 31.233 31.823 -0.458 0.000 0.693 204 V HN 0.517 nan 8.190 nan 0.000 0.479 205 A N -0.117 122.471 122.820 -0.385 0.000 2.178 205 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 205 A C 1.752 179.300 177.584 -0.061 0.000 1.157 205 A CA 1.793 53.724 52.037 -0.176 0.000 0.689 205 A CB -0.885 18.096 19.000 -0.031 0.000 0.787 205 A HN 0.737 nan 8.150 nan 0.000 0.465 206 N N -0.396 118.272 118.700 -0.052 0.000 2.381 206 N HA -0.075 4.664 4.740 -0.002 0.000 0.182 206 N C 1.178 176.750 175.510 0.103 0.000 1.025 206 N CA 1.252 54.319 53.050 0.028 0.000 0.888 206 N CB 0.021 38.505 38.487 -0.006 0.000 0.965 206 N HN 0.405 nan 8.380 nan 0.000 0.438 207 I N -0.727 119.869 120.570 0.044 0.000 2.947 207 I HA 0.058 4.226 4.170 -0.002 0.000 0.263 207 I C 0.761 176.947 176.117 0.116 0.000 1.130 207 I CA 0.760 62.096 61.300 0.059 0.000 1.448 207 I CB -0.358 37.627 38.000 -0.026 0.000 1.222 207 I HN -0.090 nan 8.210 nan 0.000 0.453 208 V N -0.686 119.256 119.914 0.045 0.000 2.454 208 V HA 0.376 4.495 4.120 -0.002 0.000 0.255 208 V C -1.803 174.314 176.094 0.038 0.000 1.009 208 V CA -1.183 61.152 62.300 0.059 0.000 1.149 208 V CB 0.349 32.202 31.823 0.050 0.000 1.418 208 V HN -0.014 nan 8.190 nan 0.000 0.567 209 P HA -0.188 nan 4.420 nan 0.000 0.215 209 P C 1.538 178.807 177.300 -0.053 0.000 1.153 209 P CA 1.635 64.689 63.100 -0.076 0.000 0.853 209 P CB 0.504 32.040 31.700 -0.273 0.000 0.788 210 K N 0.058 120.408 120.400 -0.083 0.000 2.097 210 K HA -0.156 4.163 4.320 -0.002 0.000 0.205 210 K C 1.968 178.560 176.600 -0.013 0.000 1.050 210 K CA 1.359 57.605 56.287 -0.069 0.000 0.938 210 K CB -0.095 32.362 32.500 -0.072 0.000 0.718 210 K HN -0.067 nan 8.250 nan 0.000 0.442 211 E N 0.052 120.278 120.200 0.044 0.000 2.047 211 E HA -0.142 4.207 4.350 -0.002 0.000 0.191 211 E C 1.671 178.346 176.600 0.126 0.000 0.987 211 E CA 1.178 57.629 56.400 0.085 0.000 0.799 211 E CB -0.272 29.497 29.700 0.116 0.000 0.752 211 E HN 0.196 nan 8.360 nan 0.000 0.449 212 F N 0.577 120.511 119.950 -0.027 0.000 2.102 212 F HA -0.203 4.322 4.527 -0.003 0.000 0.298 212 F C 2.177 177.944 175.800 -0.056 0.000 1.105 212 F CA 0.810 58.796 58.000 -0.024 0.000 1.239 212 F CB -0.541 38.448 39.000 -0.018 0.000 0.991 212 F HN -0.142 nan 8.300 nan 0.000 0.474 213 V N 0.835 120.757 119.914 0.015 0.000 2.324 213 V HA -0.356 3.763 4.120 -0.002 0.000 0.250 213 V C 2.349 178.330 176.094 -0.188 0.000 1.060 213 V CA 2.392 64.629 62.300 -0.105 0.000 1.042 213 V CB -0.940 30.819 31.823 -0.108 0.000 0.650 213 V HN 0.535 nan 8.190 nan 0.000 0.450 214 E N -0.181 119.912 120.200 -0.179 0.000 2.152 214 E HA -0.234 4.115 4.350 -0.002 0.000 0.192 214 E C 2.254 178.655 176.600 -0.332 0.000 0.983 214 E CA 1.395 57.611 56.400 -0.308 0.000 0.818 214 E CB -0.367 29.177 29.700 -0.260 0.000 0.758 214 E HN 0.592 nan 8.360 nan 0.000 0.467 215 M N 1.128 120.628 119.600 -0.168 0.000 2.117 215 M HA -0.135 4.343 4.480 -0.002 0.000 0.262 215 M C 2.054 178.228 176.300 -0.210 0.000 1.065 215 M CA 1.386 56.624 55.300 -0.103 0.000 1.114 215 M CB 0.051 32.543 32.600 -0.179 0.000 1.361 215 M HN 0.146 nan 8.290 nan 0.000 0.408 216 V N 1.592 121.317 119.914 -0.316 0.000 2.295 216 V HA -0.297 3.821 4.120 -0.002 0.000 0.246 216 V C 2.064 178.026 176.094 -0.219 0.000 1.049 216 V CA 1.984 64.120 62.300 -0.274 0.000 1.024 216 V CB -1.164 30.498 31.823 -0.270 0.000 0.648 216 V HN 0.532 nan 8.190 nan 0.000 0.447 217 N N -0.634 117.915 118.700 -0.251 0.000 2.149 217 N HA -0.183 4.555 4.740 -0.002 0.000 0.188 217 N C 1.727 177.096 175.510 -0.236 0.000 1.019 217 N CA 1.587 54.487 53.050 -0.251 0.000 0.857 217 N CB -0.468 37.831 38.487 -0.313 0.000 0.997 217 N HN 0.515 nan 8.380 nan 0.000 0.426 218 Y N 1.184 121.365 120.300 -0.199 0.000 2.145 218 Y HA -0.043 4.506 4.550 -0.003 0.000 0.286 218 Y C 2.456 178.110 175.900 -0.411 0.000 1.145 218 Y CA 0.788 58.742 58.100 -0.244 0.000 1.148 218 Y CB -0.958 37.368 38.460 -0.223 0.000 0.981 218 Y HN 0.031 nan 8.280 nan 0.000 0.507 219 A N -0.089 122.519 122.820 -0.353 0.000 1.902 219 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 219 A C 2.329 179.673 177.584 -0.400 0.000 1.181 219 A CA 1.477 53.052 52.037 -0.771 0.000 0.623 219 A CB -1.132 17.565 19.000 -0.505 0.000 0.818 219 A HN 0.462 nan 8.150 nan 0.000 0.443 220 L N -0.100 121.011 121.223 -0.187 0.000 2.042 220 L HA -0.236 4.102 4.340 -0.002 0.000 0.210 220 L C 2.700 179.541 176.870 -0.049 0.000 1.076 220 L CA 1.928 56.722 54.840 -0.076 0.000 0.749 220 L CB -0.570 41.450 42.059 -0.066 0.000 0.893 220 L HN 0.739 nan 8.230 nan 0.000 0.432 221 E N -0.083 120.077 120.200 -0.068 0.000 2.427 221 E HA -0.020 4.328 4.350 -0.002 0.000 0.196 221 E C 1.288 177.890 176.600 0.003 0.000 1.028 221 E CA 0.697 57.085 56.400 -0.020 0.000 0.864 221 E CB 0.139 29.836 29.700 -0.004 0.000 0.813 221 E HN 0.393 nan 8.360 nan 0.000 0.514 222 G N 1.735 110.507 108.800 -0.047 0.000 2.134 222 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.209 222 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.209 222 G C -0.387 174.553 174.900 0.066 0.000 0.993 222 G CA 0.056 45.211 45.100 0.092 0.000 0.669 222 G HN 0.337 nan 8.290 nan 0.000 0.519 223 D N -0.060 120.273 120.400 -0.112 0.000 2.557 223 D HA 0.521 5.160 4.640 -0.002 0.000 0.236 223 D C 1.161 177.336 176.300 -0.210 0.000 1.154 223 D CA -0.923 53.024 54.000 -0.088 0.000 0.985 223 D CB -0.446 40.312 40.800 -0.070 0.000 1.010 223 D HN 0.129 nan 8.370 nan 0.000 0.516 224 F N 0.791 120.722 119.950 -0.032 0.000 2.367 224 F HA -0.013 4.512 4.527 -0.003 0.000 0.298 224 F C 2.252 178.021 175.800 -0.052 0.000 1.094 224 F CA 0.374 58.351 58.000 -0.037 0.000 1.409 224 F CB 0.127 39.108 39.000 -0.032 0.000 1.064 224 F HN 0.280 nan 8.300 nan 0.000 0.528 225 E N 1.189 121.429 120.200 0.066 0.000 2.049 225 E HA -0.236 4.113 4.350 -0.002 0.000 0.198 225 E C 1.879 178.424 176.600 -0.091 0.000 1.007 225 E CA 1.853 58.251 56.400 -0.003 0.000 0.809 225 E CB -0.113 29.569 29.700 -0.030 0.000 0.749 225 E HN 0.282 nan 8.360 nan 0.000 0.450 226 K N -0.445 119.799 120.400 -0.260 0.000 2.167 226 K HA 0.096 4.414 4.320 -0.002 0.000 0.203 226 K C 2.140 178.579 176.600 -0.269 0.000 1.052 226 K CA 0.711 56.723 56.287 -0.459 0.000 0.956 226 K CB -0.028 31.797 32.500 -1.126 0.000 0.735 226 K HN 0.166 nan 8.250 nan 0.000 0.451 227 A N 1.896 124.617 122.820 -0.166 0.000 1.908 227 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 227 A C 2.096 179.696 177.584 0.027 0.000 1.181 227 A CA 1.334 53.345 52.037 -0.042 0.000 0.627 227 A CB -0.378 18.489 19.000 -0.222 0.000 0.818 227 A HN 0.175 nan 8.150 nan 0.000 0.445 228 R N -0.845 119.687 120.500 0.053 0.000 2.081 228 R HA -0.128 4.211 4.340 -0.002 0.000 0.235 228 R C 2.323 178.760 176.300 0.227 0.000 1.131 228 R CA 1.342 57.526 56.100 0.140 0.000 0.960 228 R CB -0.258 30.165 30.300 0.205 0.000 0.856 228 R HN 0.736 nan 8.270 nan 0.000 0.436 229 E N 0.777 121.064 120.200 0.145 0.000 2.058 229 E HA -0.217 4.131 4.350 -0.002 0.000 0.194 229 E C 1.891 178.587 176.600 0.160 0.000 0.997 229 E CA 1.330 57.818 56.400 0.146 0.000 0.801 229 E CB 0.002 29.734 29.700 0.053 0.000 0.746 229 E HN 0.334 nan 8.360 nan 0.000 0.450 230 I N 0.332 120.983 120.570 0.135 0.000 2.353 230 I HA -0.222 3.946 4.170 -0.002 0.000 0.248 230 I C 2.748 178.954 176.117 0.147 0.000 1.119 230 I CA 0.816 62.200 61.300 0.140 0.000 1.417 230 I CB -0.636 37.447 38.000 0.137 0.000 1.078 230 I HN 0.281 nan 8.210 nan 0.000 0.421 231 H N 1.129 120.203 119.070 0.007 0.000 2.289 231 H HA -0.255 4.299 4.556 -0.003 0.000 0.296 231 H C 2.153 177.420 175.328 -0.102 0.000 1.091 231 H CA 2.299 58.299 56.048 -0.079 0.000 1.274 231 H CB -0.193 29.410 29.762 -0.265 0.000 1.364 231 H HN 0.265 nan 8.280 nan 0.000 0.490 232 Y N 1.065 121.472 120.300 0.178 0.000 2.314 232 Y HA -0.080 4.468 4.550 -0.002 0.000 0.293 232 Y C 2.882 178.857 175.900 0.124 0.000 1.129 232 Y CA 1.257 59.427 58.100 0.118 0.000 1.201 232 Y CB -0.212 38.308 38.460 0.101 0.000 0.999 232 Y HN 0.191 nan 8.280 nan 0.000 0.541 233 K N 0.639 121.175 120.400 0.227 0.000 2.097 233 K HA -0.125 4.194 4.320 -0.002 0.000 0.206 233 K C 1.383 178.058 176.600 0.125 0.000 1.049 233 K CA 1.333 57.717 56.287 0.160 0.000 0.933 233 K CB -0.296 32.280 32.500 0.127 0.000 0.717 233 K HN 0.340 nan 8.250 nan 0.000 0.442 234 L N 0.460 121.749 121.223 0.109 0.000 2.591 234 L HA 0.036 4.374 4.340 -0.002 0.000 0.228 234 L C 1.864 178.753 176.870 0.032 0.000 1.133 234 L CA -0.303 54.579 54.840 0.070 0.000 0.880 234 L CB -0.253 41.875 42.059 0.115 0.000 1.033 234 L HN 0.124 nan 8.230 nan 0.000 0.450 235 F N 2.744 122.624 119.950 -0.117 0.000 2.095 235 F HA -0.098 4.427 4.527 -0.003 0.000 0.298 235 F C -0.467 175.283 175.800 -0.084 0.000 1.104 235 F CA 1.365 59.276 58.000 -0.148 0.000 1.232 235 F CB -1.285 37.658 39.000 -0.095 0.000 0.987 235 F HN 0.065 nan 8.300 nan 0.000 0.475 236 P HA -0.171 nan 4.420 nan 0.000 0.217 236 P C 1.987 179.109 177.300 -0.295 0.000 1.150 236 P CA 1.232 64.166 63.100 -0.278 0.000 0.832 236 P CB -0.139 31.501 31.700 -0.100 0.000 0.787 237 L N -1.303 119.803 121.223 -0.194 0.000 2.046 237 L HA -0.115 4.223 4.340 -0.002 0.000 0.208 237 L C 2.315 179.033 176.870 -0.252 0.000 1.077 237 L CA 1.934 56.662 54.840 -0.186 0.000 0.747 237 L CB -1.169 40.823 42.059 -0.111 0.000 0.896 237 L HN -0.120 nan 8.230 nan 0.000 0.432 238 M N -0.880 118.570 119.600 -0.249 0.000 2.108 238 M HA -0.256 4.223 4.480 -0.002 0.000 0.261 238 M C 2.184 178.226 176.300 -0.431 0.000 1.066 238 M CA 1.875 57.038 55.300 -0.228 0.000 1.107 238 M CB -0.374 32.175 32.600 -0.086 0.000 1.356 238 M HN 0.175 nan 8.290 nan 0.000 0.406 239 K N 0.248 120.233 120.400 -0.691 0.000 2.057 239 K HA -0.067 4.252 4.320 -0.002 0.000 0.207 239 K C 2.101 178.046 176.600 -1.093 0.000 1.049 239 K CA 1.405 56.997 56.287 -1.157 0.000 0.931 239 K CB -0.326 31.647 32.500 -0.878 0.000 0.714 239 K HN 0.300 nan 8.250 nan 0.000 0.440 240 A N 1.325 123.779 122.820 -0.609 0.000 2.024 240 A HA -0.146 4.172 4.320 -0.002 0.000 0.220 240 A C 2.020 179.378 177.584 -0.377 0.000 1.164 240 A CA 1.293 53.070 52.037 -0.434 0.000 0.643 240 A CB -0.361 18.476 19.000 -0.272 0.000 0.806 240 A HN 0.147 nan 8.150 nan 0.000 0.451 241 M N -0.624 118.767 119.600 -0.349 0.000 2.460 241 M HA -0.019 4.460 4.480 -0.002 0.000 0.263 241 M C 1.106 177.368 176.300 -0.063 0.000 1.071 241 M CA 0.834 56.032 55.300 -0.170 0.000 1.096 241 M CB -1.151 31.385 32.600 -0.107 0.000 1.408 241 M HN 0.688 nan 8.290 nan 0.000 0.463 242 F N -2.967 116.920 119.950 -0.104 0.000 2.735 242 F HA 0.392 4.918 4.527 -0.001 0.000 0.304 242 F C 1.352 177.079 175.800 -0.121 0.000 1.119 242 F CA -0.699 57.248 58.000 -0.089 0.000 1.280 242 F CB -1.262 37.701 39.000 -0.061 0.000 0.994 242 F HN -0.092 nan 8.300 nan 0.000 0.520 243 I N 0.666 121.098 120.570 -0.230 0.000 2.264 243 I HA -0.141 4.027 4.170 -0.002 0.000 0.248 243 I C 0.601 176.562 176.117 -0.261 0.000 1.111 243 I CA 1.583 62.697 61.300 -0.309 0.000 1.382 243 I CB 0.169 37.918 38.000 -0.418 0.000 1.060 243 I HN 0.288 nan 8.210 nan 0.000 0.418 244 E N -0.525 119.607 120.200 -0.113 0.000 2.393 244 E HA 0.252 4.600 4.350 -0.002 0.000 0.265 244 E C -0.497 176.124 176.600 0.035 0.000 0.941 244 E CA -0.812 55.584 56.400 -0.007 0.000 0.801 244 E CB 1.238 30.964 29.700 0.044 0.000 1.313 244 E HN -0.080 nan 8.360 nan 0.000 0.435 245 T N 2.181 116.761 114.554 0.044 0.000 2.778 245 T HA -0.066 4.282 4.350 -0.002 0.000 0.282 245 T C 0.264 174.986 174.700 0.036 0.000 0.983 245 T CA 0.292 62.417 62.100 0.042 0.000 1.193 245 T CB -0.473 68.411 68.868 0.027 0.000 0.938 245 T HN 0.380 nan 8.240 nan 0.000 0.523 246 N N 4.854 123.582 118.700 0.047 0.000 2.225 246 N HA -0.034 4.705 4.740 -0.002 0.000 0.257 246 N C -1.390 174.133 175.510 0.021 0.000 1.252 246 N CA -1.201 51.868 53.050 0.033 0.000 0.833 246 N CB 0.600 39.115 38.487 0.046 0.000 1.068 246 N HN 0.282 nan 8.380 nan 0.000 0.468 247 P HA 0.130 nan 4.420 nan 0.000 0.249 247 P C 0.845 178.142 177.300 -0.005 0.000 1.583 247 P CA 0.106 63.204 63.100 -0.003 0.000 0.988 247 P CB -0.026 31.663 31.700 -0.017 0.000 1.530 248 I N 1.214 121.788 120.570 0.006 0.000 2.127 248 I HA -0.169 3.999 4.170 -0.002 0.000 0.241 248 I C -0.538 175.574 176.117 -0.008 0.000 1.075 248 I CA 1.802 63.106 61.300 0.007 0.000 1.334 248 I CB -1.916 36.096 38.000 0.019 0.000 1.040 248 I HN 0.076 nan 8.210 nan 0.000 0.405 249 P HA -0.152 nan 4.420 nan 0.000 0.215 249 P C 2.021 179.291 177.300 -0.050 0.000 1.157 249 P CA 1.126 64.200 63.100 -0.043 0.000 0.863 249 P CB 0.007 31.666 31.700 -0.069 0.000 0.787 250 V N 0.044 119.929 119.914 -0.048 0.000 2.343 250 V HA -0.258 3.861 4.120 -0.002 0.000 0.247 250 V C 2.301 178.362 176.094 -0.054 0.000 1.051 250 V CA 1.975 64.242 62.300 -0.056 0.000 1.036 250 V CB -0.804 30.985 31.823 -0.056 0.000 0.654 250 V HN 0.017 nan 8.190 nan 0.000 0.451 251 K N -1.042 119.330 120.400 -0.047 0.000 2.097 251 K HA -0.131 4.188 4.320 -0.002 0.000 0.205 251 K C 2.077 178.652 176.600 -0.042 0.000 1.050 251 K CA 1.816 58.072 56.287 -0.051 0.000 0.938 251 K CB -0.220 32.254 32.500 -0.043 0.000 0.718 251 K HN 0.564 nan 8.250 nan 0.000 0.442 252 T N 0.653 115.188 114.554 -0.032 0.000 2.737 252 T HA -0.127 4.222 4.350 -0.002 0.000 0.265 252 T C 1.845 176.522 174.700 -0.038 0.000 1.038 252 T CA 1.275 63.359 62.100 -0.028 0.000 1.144 252 T CB -0.234 68.622 68.868 -0.020 0.000 0.866 252 T HN 0.321 nan 8.240 nan 0.000 0.434 253 A N 1.452 124.244 122.820 -0.047 0.000 1.883 253 A HA -0.035 4.284 4.320 -0.002 0.000 0.217 253 A C 2.319 179.869 177.584 -0.057 0.000 1.186 253 A CA 1.352 53.358 52.037 -0.053 0.000 0.624 253 A CB -0.977 17.987 19.000 -0.060 0.000 0.822 253 A HN 0.471 nan 8.150 nan 0.000 0.444 254 L N -0.610 120.576 121.223 -0.063 0.000 2.042 254 L HA -0.259 4.079 4.340 -0.002 0.000 0.210 254 L C 2.361 179.186 176.870 -0.075 0.000 1.076 254 L CA 1.894 56.688 54.840 -0.077 0.000 0.749 254 L CB -0.763 41.246 42.059 -0.083 0.000 0.893 254 L HN 0.492 nan 8.230 nan 0.000 0.432 255 N N -0.373 118.291 118.700 -0.060 0.000 2.120 255 N HA -0.189 4.550 4.740 -0.002 0.000 0.188 255 N C 1.931 177.413 175.510 -0.047 0.000 1.024 255 N CA 1.268 54.288 53.050 -0.050 0.000 0.852 255 N CB -0.155 38.311 38.487 -0.035 0.000 1.003 255 N HN 0.263 nan 8.380 nan 0.000 0.424 256 M N -0.115 119.458 119.600 -0.044 0.000 2.213 256 M HA -0.110 4.368 4.480 -0.002 0.000 0.263 256 M C 1.399 177.671 176.300 -0.047 0.000 1.062 256 M CA 1.409 56.685 55.300 -0.040 0.000 1.105 256 M CB -0.128 32.449 32.600 -0.037 0.000 1.385 256 M HN 0.205 nan 8.290 nan 0.000 0.417 257 M N -0.652 118.911 119.600 -0.061 0.000 2.563 257 M HA 0.180 4.658 4.480 -0.002 0.000 0.231 257 M C 0.978 177.227 176.300 -0.086 0.000 1.136 257 M CA 0.249 55.505 55.300 -0.073 0.000 1.026 257 M CB -0.010 32.537 32.600 -0.088 0.000 1.597 257 M HN 0.473 nan 8.290 nan 0.000 0.495 258 G N 2.188 110.943 108.800 -0.075 0.000 2.283 258 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.280 258 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.280 258 G C -0.089 174.750 174.900 -0.101 0.000 1.029 258 G CA 0.118 45.173 45.100 -0.075 0.000 0.840 258 G HN 0.480 nan 8.290 nan 0.000 0.505 259 R N -0.301 120.127 120.500 -0.122 0.000 2.643 259 R HA 0.454 4.793 4.340 -0.002 0.000 0.272 259 R C -2.553 173.679 176.300 -0.114 0.000 0.995 259 R CA -2.025 53.983 56.100 -0.153 0.000 1.032 259 R CB 0.906 31.075 30.300 -0.218 0.000 1.126 259 R HN 0.027 nan 8.270 nan 0.000 0.505 260 P HA 0.033 nan 4.420 nan 0.000 0.267 260 P C -0.669 176.568 177.300 -0.106 0.000 1.205 260 P CA 0.441 63.486 63.100 -0.092 0.000 0.765 260 P CB 1.123 32.773 31.700 -0.083 0.000 0.828 261 A N 2.787 125.546 122.820 -0.101 0.000 1.485 261 A HA 0.556 4.874 4.320 -0.002 0.000 0.211 261 A C 1.100 178.626 177.584 -0.097 0.000 1.759 261 A CA 0.957 52.921 52.037 -0.122 0.000 1.385 261 A CB -0.576 18.367 19.000 -0.094 0.000 1.293 261 A HN 0.726 nan 8.150 nan 0.000 0.400 262 G N 0.275 109.052 108.800 -0.038 0.000 2.564 262 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.273 262 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.273 262 G C -0.355 174.580 174.900 0.059 0.000 1.242 262 G CA 0.280 45.392 45.100 0.020 0.000 0.951 262 G HN 0.745 nan 8.290 nan 0.000 0.564 263 E N -0.199 120.081 120.200 0.134 0.000 2.345 263 E HA 0.582 4.931 4.350 -0.002 0.000 0.259 263 E C 0.476 177.212 176.600 0.227 0.000 1.117 263 E CA -0.515 55.964 56.400 0.131 0.000 0.913 263 E CB 0.832 30.586 29.700 0.091 0.000 1.057 263 E HN 0.493 nan 8.360 nan 0.000 0.432 264 L N 1.102 122.410 121.223 0.141 0.000 2.379 264 L HA 0.375 4.713 4.340 -0.002 0.000 0.269 264 L C 0.867 177.793 176.870 0.094 0.000 1.084 264 L CA -0.416 54.519 54.840 0.158 0.000 0.802 264 L CB 0.734 42.843 42.059 0.083 0.000 1.175 264 L HN 0.116 nan 8.230 nan 0.000 0.448 265 R N 1.793 122.345 120.500 0.087 0.000 2.349 265 R HA 0.476 4.815 4.340 -0.002 0.000 0.299 265 R C -0.817 175.471 176.300 -0.019 0.000 1.027 265 R CA -0.830 55.244 56.100 -0.043 0.000 0.958 265 R CB 0.965 31.188 30.300 -0.129 0.000 1.047 265 R HN 0.469 nan 8.270 nan 0.000 0.468 266 L N 4.819 126.018 121.223 -0.039 0.000 2.514 266 L HA 0.041 4.380 4.340 -0.002 0.000 0.280 266 L C -0.930 175.925 176.870 -0.026 0.000 1.223 266 L CA -0.856 53.968 54.840 -0.027 0.000 0.864 266 L CB 0.338 42.378 42.059 -0.032 0.000 1.118 266 L HN 0.509 nan 8.230 nan 0.000 0.494 267 P HA 0.094 nan 4.420 nan 0.000 0.249 267 P C 0.063 177.359 177.300 -0.007 0.000 1.229 267 P CA 0.251 63.341 63.100 -0.017 0.000 0.788 267 P CB 0.266 31.953 31.700 -0.023 0.000 1.072 268 L N 0.823 122.048 121.223 0.002 0.000 2.439 268 L HA 0.272 4.611 4.340 -0.002 0.000 0.269 268 L C 0.998 177.877 176.870 0.015 0.000 1.179 268 L CA -0.259 54.589 54.840 0.014 0.000 0.828 268 L CB 0.364 42.440 42.059 0.029 0.000 1.106 268 L HN 0.176 nan 8.230 nan 0.000 0.467 269 C N -0.504 118.807 119.300 0.018 0.000 3.320 269 C HA 0.373 4.832 4.460 -0.002 0.000 0.335 269 C C -0.336 174.665 174.990 0.019 0.000 1.430 269 C CA -1.186 57.841 59.018 0.015 0.000 1.271 269 C CB 1.424 29.168 27.740 0.006 0.000 1.609 269 C HN 0.837 nan 8.230 nan 0.000 0.457 270 E N 0.825 121.034 120.200 0.015 0.000 2.534 270 E HA -0.003 4.345 4.350 -0.002 0.000 0.264 270 E C 0.070 176.683 176.600 0.022 0.000 0.981 270 E CA 0.526 56.935 56.400 0.015 0.000 0.948 270 E CB 0.426 30.131 29.700 0.008 0.000 0.934 270 E HN 0.707 nan 8.360 nan 0.000 0.459 271 M N 2.579 122.197 119.600 0.030 0.000 2.250 271 M HA -0.063 4.416 4.480 -0.002 0.000 0.337 271 M C 0.415 176.732 176.300 0.029 0.000 1.161 271 M CA 0.211 55.544 55.300 0.054 0.000 1.088 271 M CB 0.487 33.122 32.600 0.058 0.000 1.639 271 M HN 0.547 nan 8.290 nan 0.000 0.447 272 S N 3.435 119.143 115.700 0.013 0.000 2.560 272 S HA -0.006 4.463 4.470 -0.002 0.000 0.276 272 S C 0.841 175.406 174.600 -0.058 0.000 1.350 272 S CA -0.312 57.843 58.200 -0.075 0.000 1.024 272 S CB 0.682 63.743 63.200 -0.231 0.000 0.864 272 S HN 0.827 nan 8.310 nan 0.000 0.536 273 E N 1.204 121.366 120.200 -0.064 0.000 2.110 273 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 273 E C 1.880 178.456 176.600 -0.039 0.000 0.988 273 E CA 1.484 57.860 56.400 -0.040 0.000 0.804 273 E CB -0.380 29.298 29.700 -0.037 0.000 0.745 273 E HN 0.941 nan 8.360 nan 0.000 0.458 274 E N -0.126 120.023 120.200 -0.086 0.000 2.072 274 E HA -0.178 4.171 4.350 -0.002 0.000 0.191 274 E C 1.825 178.446 176.600 0.035 0.000 0.985 274 E CA 0.855 57.217 56.400 -0.063 0.000 0.801 274 E CB -0.025 29.596 29.700 -0.132 0.000 0.750 274 E HN 0.495 nan 8.360 nan 0.000 0.452 275 H N -0.286 118.770 119.070 -0.023 0.000 2.395 275 H HA 0.004 4.558 4.556 -0.002 0.000 0.299 275 H C 2.175 177.480 175.328 -0.038 0.000 1.070 275 H CA 0.716 56.745 56.048 -0.033 0.000 1.356 275 H CB 0.274 30.019 29.762 -0.028 0.000 1.401 275 H HN 0.014 nan 8.280 nan 0.000 0.524 276 K N 1.162 121.613 120.400 0.084 0.000 2.032 276 K HA -0.159 4.159 4.320 -0.002 0.000 0.209 276 K C 2.026 178.632 176.600 0.011 0.000 1.048 276 K CA 1.263 57.568 56.287 0.029 0.000 0.927 276 K CB -0.036 32.471 32.500 0.011 0.000 0.712 276 K HN 0.307 nan 8.250 nan 0.000 0.441 277 K N 0.592 121.000 120.400 0.012 0.000 2.057 277 K HA -0.116 4.203 4.320 -0.002 0.000 0.207 277 K C 2.213 178.812 176.600 -0.002 0.000 1.049 277 K CA 1.231 57.519 56.287 0.002 0.000 0.931 277 K CB -0.222 32.279 32.500 0.002 0.000 0.714 277 K HN 0.097 nan 8.250 nan 0.000 0.440 278 I N 0.994 121.569 120.570 0.008 0.000 2.179 278 I HA -0.294 3.875 4.170 -0.002 0.000 0.242 278 I C 2.342 178.434 176.117 -0.042 0.000 1.088 278 I CA 0.759 62.051 61.300 -0.014 0.000 1.357 278 I CB -0.223 37.772 38.000 -0.008 0.000 1.051 278 I HN 0.098 nan 8.210 nan 0.000 0.409 279 L N 0.850 122.047 121.223 -0.043 0.000 2.012 279 L HA -0.238 4.101 4.340 -0.002 0.000 0.210 279 L C 2.344 179.185 176.870 -0.047 0.000 1.073 279 L CA 1.938 56.741 54.840 -0.062 0.000 0.748 279 L CB -0.724 41.301 42.059 -0.056 0.000 0.891 279 L HN 0.219 nan 8.230 nan 0.000 0.431 280 E N -0.591 119.591 120.200 -0.031 0.000 2.085 280 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 280 E C 1.889 178.474 176.600 -0.025 0.000 0.994 280 E CA 1.385 57.769 56.400 -0.026 0.000 0.801 280 E CB -0.149 29.540 29.700 -0.018 0.000 0.743 280 E HN 0.558 nan 8.360 nan 0.000 0.453 281 N N 0.377 119.063 118.700 -0.024 0.000 2.142 281 N HA -0.141 4.598 4.740 -0.002 0.000 0.186 281 N C 2.042 177.537 175.510 -0.026 0.000 1.023 281 N CA 1.304 54.342 53.050 -0.021 0.000 0.852 281 N CB -0.560 37.917 38.487 -0.017 0.000 0.998 281 N HN 0.184 nan 8.380 nan 0.000 0.424 282 V N 0.571 120.461 119.914 -0.040 0.000 2.343 282 V HA -0.116 4.002 4.120 -0.002 0.000 0.247 282 V C 2.010 178.082 176.094 -0.036 0.000 1.051 282 V CA 1.241 63.514 62.300 -0.046 0.000 1.036 282 V CB -0.634 31.142 31.823 -0.078 0.000 0.654 282 V HN 0.169 nan 8.190 nan 0.000 0.451 283 L N 0.074 121.274 121.223 -0.038 0.000 2.012 283 L HA -0.184 4.154 4.340 -0.002 0.000 0.210 283 L C 2.759 179.619 176.870 -0.018 0.000 1.073 283 L CA 2.457 57.279 54.840 -0.030 0.000 0.748 283 L CB -0.747 41.292 42.059 -0.034 0.000 0.891 283 L HN 0.395 nan 8.230 nan 0.000 0.431 284 K N 0.461 120.851 120.400 -0.017 0.000 2.009 284 K HA -0.216 4.103 4.320 -0.002 0.000 0.210 284 K C 1.696 178.293 176.600 -0.004 0.000 1.049 284 K CA 1.904 58.185 56.287 -0.010 0.000 0.929 284 K CB -0.167 32.327 32.500 -0.010 0.000 0.714 284 K HN 0.177 nan 8.250 nan 0.000 0.440 285 D N 0.232 120.630 120.400 -0.005 0.000 2.182 285 D HA -0.158 4.481 4.640 -0.002 0.000 0.201 285 D C 1.643 177.948 176.300 0.009 0.000 0.986 285 D CA 1.133 55.135 54.000 0.003 0.000 0.847 285 D CB 0.013 40.816 40.800 0.004 0.000 0.942 285 D HN 0.287 nan 8.370 nan 0.000 0.467 286 L N -0.895 120.332 121.223 0.006 0.000 2.567 286 L HA 0.186 4.524 4.340 -0.002 0.000 0.225 286 L C 1.344 178.223 176.870 0.015 0.000 1.119 286 L CA 0.341 55.190 54.840 0.015 0.000 0.871 286 L CB 0.129 42.195 42.059 0.012 0.000 1.036 286 L HN 0.110 nan 8.230 nan 0.000 0.459 287 G N 0.230 109.035 108.800 0.008 0.000 2.137 287 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.237 287 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.237 287 G C 0.616 175.519 174.900 0.005 0.000 1.002 287 G CA 0.246 45.350 45.100 0.007 0.000 0.702 287 G HN 0.321 nan 8.290 nan 0.000 0.515 288 L N 0.008 121.230 121.223 -0.000 0.000 2.529 288 L HA 0.256 4.595 4.340 -0.002 0.000 0.223 288 L C 1.734 178.594 176.870 -0.018 0.000 1.113 288 L CA -0.476 54.361 54.840 -0.005 0.000 0.861 288 L CB -0.341 41.715 42.059 -0.005 0.000 1.012 288 L HN 0.314 nan 8.230 nan 0.000 0.461 289 I N 0.000 120.560 120.570 -0.016 0.000 2.984 289 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 289 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 289 I CB 0.000 37.991 38.000 -0.016 0.000 1.214 289 I HN 0.000 nan 8.210 nan 0.000 0.494