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 2o2y_1_B DATA FIRST_RESID 15 DATA SEQUENCE DICFIAGIGD TNGYGWGIAK ELSKRNVKII FGIWPPVYNI FMKNYKNGKF DATA SEQUENCE DNDMIIDKDK KMNILDMLPF DASFDTANDI DEETKNNKRY NMLQNYTIED DATA SEQUENCE VANLIHQKYG KINMLVHSLA NAKEVQKDLL NTSRKGYLDA LSKSSYSLIS DATA SEQUENCE LCKYFVNIMK PQSSIISLTY HASQKVVPGY GGGMSSAKAA LESDTRVLAY DATA SEQUENCE HLGRNYNIRI NTISAGPLKS RAATAINXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXYT FIDYAIEYSE KYAPLRQKLL STDIGSVASF DATA SEQUENCE LLSRESRAIT GQTIYVDNGL NIMFLPDDIY R 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 15 D HA 0.000 nan 4.640 nan 0.000 0.175 15 D C 0.000 176.300 176.300 -0.000 0.000 2.045 15 D CA 0.000 54.003 54.000 0.005 0.000 0.868 15 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 16 I N 1.180 121.757 120.570 0.012 0.000 2.465 16 I HA 0.466 4.632 4.170 -0.007 0.000 0.291 16 I C -0.447 175.694 176.117 0.041 0.000 1.014 16 I CA -0.884 60.422 61.300 0.010 0.000 1.093 16 I CB 2.163 40.170 38.000 0.012 0.000 1.267 16 I HN 0.336 nan 8.210 nan 0.000 0.431 17 C N 7.014 126.338 119.300 0.040 0.000 2.408 17 C HA 0.564 5.020 4.460 -0.007 0.000 0.321 17 C C -0.556 174.509 174.990 0.124 0.000 1.245 17 C CA -0.624 58.428 59.018 0.057 0.000 1.523 17 C CB 0.635 28.381 27.740 0.010 0.000 2.178 17 C HN 0.638 nan 8.230 nan 0.000 0.488 18 F N 7.180 127.104 119.950 -0.043 0.000 2.405 18 F HA 0.690 5.213 4.527 -0.007 0.000 0.355 18 F C -0.366 175.357 175.800 -0.129 0.000 1.121 18 F CA -1.234 56.726 58.000 -0.067 0.000 1.112 18 F CB 0.585 39.526 39.000 -0.098 0.000 1.126 18 F HN 0.492 nan 8.300 nan 0.000 0.481 19 I N 6.844 127.058 120.570 -0.594 0.000 2.359 19 I HA 0.365 4.531 4.170 -0.007 0.000 0.284 19 I C -0.237 175.340 176.117 -0.900 0.000 1.018 19 I CA -0.778 60.162 61.300 -0.600 0.000 1.173 19 I CB 1.165 38.984 38.000 -0.301 0.000 1.326 19 I HN 0.768 nan 8.210 nan 0.000 0.462 20 A N 5.022 127.253 122.820 -0.981 0.000 2.343 20 A HA 0.660 4.976 4.320 -0.007 0.000 0.305 20 A C 0.831 178.185 177.584 -0.382 0.000 1.308 20 A CA 0.116 51.700 52.037 -0.755 0.000 0.949 20 A CB -0.073 18.510 19.000 -0.695 0.000 1.148 20 A HN 1.075 nan 8.150 nan 0.000 0.545 21 G N 2.096 110.744 108.800 -0.252 0.000 2.441 21 G HA2 -0.054 3.902 3.960 -0.007 0.000 0.139 21 G HA3 -0.054 3.902 3.960 -0.007 0.000 0.139 21 G C -0.516 174.249 174.900 -0.226 0.000 1.067 21 G CA -0.463 44.518 45.100 -0.198 0.000 0.766 21 G HN 0.677 nan 8.290 nan 0.000 0.484 22 I N 1.281 121.674 120.570 -0.295 0.000 2.382 22 I HA 0.539 4.705 4.170 -0.007 0.000 0.285 22 I C 1.220 177.110 176.117 -0.378 0.000 1.007 22 I CA -0.130 60.940 61.300 -0.383 0.000 1.142 22 I CB 1.796 39.349 38.000 -0.746 0.000 1.289 22 I HN 0.185 nan 8.210 nan 0.000 0.453 23 G N 4.088 112.759 108.800 -0.215 0.000 3.228 23 G HA2 0.310 4.266 3.960 -0.007 0.000 0.245 23 G HA3 0.310 4.266 3.960 -0.007 0.000 0.245 23 G C -0.332 174.615 174.900 0.078 0.000 1.051 23 G CA 0.140 45.179 45.100 -0.103 0.000 0.809 23 G HN 0.712 nan 8.290 nan 0.000 0.531 24 D N -3.020 117.398 120.400 0.029 0.000 2.893 24 D HA 0.160 4.796 4.640 -0.007 0.000 0.346 24 D C 0.533 176.597 176.300 -0.395 0.000 1.402 24 D CA 0.172 54.142 54.000 -0.051 0.000 0.815 24 D CB -0.115 40.651 40.800 -0.055 0.000 1.403 24 D HN -0.049 nan 8.370 nan 0.000 0.484 25 T N -3.183 110.887 114.554 -0.806 0.000 3.122 25 T HA 0.203 4.549 4.350 -0.007 0.000 0.250 25 T C 0.098 174.440 174.700 -0.597 0.000 1.067 25 T CA -0.127 61.203 62.100 -1.283 0.000 0.966 25 T CB -0.520 67.240 68.868 -1.846 0.000 1.002 25 T HN 0.365 nan 8.240 nan 0.000 0.542 26 N N 1.121 119.637 118.700 -0.308 0.000 2.236 26 N HA 0.220 4.956 4.740 -0.007 0.000 0.196 26 N C 0.872 176.298 175.510 -0.139 0.000 1.114 26 N CA 0.015 52.960 53.050 -0.176 0.000 0.859 26 N CB 0.897 39.301 38.487 -0.138 0.000 0.982 26 N HN 0.591 nan 8.380 nan 0.000 0.493 27 G N -0.753 107.984 108.800 -0.106 0.000 2.601 27 G HA2 0.300 4.256 3.960 -0.007 0.000 0.317 27 G HA3 0.300 4.256 3.960 -0.007 0.000 0.317 27 G C 0.056 174.917 174.900 -0.065 0.000 1.246 27 G CA -0.360 44.668 45.100 -0.120 0.000 1.012 27 G HN -0.053 nan 8.290 nan 0.000 0.494 28 Y N 0.579 120.881 120.300 0.003 0.000 2.293 28 Y HA -0.008 4.538 4.550 -0.007 0.000 0.291 28 Y C 2.856 178.739 175.900 -0.029 0.000 1.137 28 Y CA 1.232 59.331 58.100 -0.001 0.000 1.202 28 Y CB -0.491 37.961 38.460 -0.012 0.000 0.990 28 Y HN 0.532 nan 8.280 nan 0.000 0.537 29 G N -0.328 108.517 108.800 0.075 0.000 2.476 29 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.218 29 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.218 29 G C 1.696 176.550 174.900 -0.077 0.000 1.164 29 G CA 0.761 45.820 45.100 -0.068 0.000 0.768 29 G HN 0.570 nan 8.290 nan 0.000 0.560 30 W N 1.845 123.021 121.300 -0.207 0.000 2.358 30 W HA -0.104 4.552 4.660 -0.007 0.000 0.303 30 W C 2.394 178.881 176.519 -0.053 0.000 1.208 30 W CA 1.532 58.781 57.345 -0.161 0.000 1.274 30 W CB -0.419 28.958 29.460 -0.139 0.000 1.138 30 W HN 0.246 nan 8.180 nan 0.000 0.515 31 G N 0.916 109.779 108.800 0.105 0.000 2.422 31 G HA2 -0.274 3.682 3.960 -0.007 0.000 0.218 31 G HA3 -0.274 3.682 3.960 -0.007 0.000 0.218 31 G C 1.527 176.411 174.900 -0.026 0.000 1.146 31 G CA 1.262 46.394 45.100 0.053 0.000 0.769 31 G HN 0.300 nan 8.290 nan 0.000 0.547 32 I N 1.239 121.793 120.570 -0.026 0.000 2.202 32 I HA -0.119 4.047 4.170 -0.007 0.000 0.242 32 I C 3.296 179.350 176.117 -0.105 0.000 1.091 32 I CA 0.904 62.171 61.300 -0.054 0.000 1.368 32 I CB -0.240 37.727 38.000 -0.055 0.000 1.058 32 I HN 0.230 nan 8.210 nan 0.000 0.410 33 A N 0.665 123.383 122.820 -0.169 0.000 1.940 33 A HA -0.287 4.030 4.320 -0.007 0.000 0.219 33 A C 2.373 179.820 177.584 -0.228 0.000 1.176 33 A CA 2.060 53.994 52.037 -0.171 0.000 0.631 33 A CB -0.551 18.331 19.000 -0.197 0.000 0.814 33 A HN 0.357 nan 8.150 nan 0.000 0.446 34 K N -0.739 119.460 120.400 -0.335 0.000 2.025 34 K HA -0.142 4.174 4.320 -0.007 0.000 0.207 34 K C 1.920 178.443 176.600 -0.129 0.000 1.049 34 K CA 1.415 57.535 56.287 -0.280 0.000 0.933 34 K CB -0.097 32.229 32.500 -0.289 0.000 0.714 34 K HN 0.377 nan 8.250 nan 0.000 0.438 35 E N 0.780 120.927 120.200 -0.088 0.000 2.106 35 E HA -0.146 4.200 4.350 -0.007 0.000 0.192 35 E C 2.121 178.701 176.600 -0.033 0.000 0.984 35 E CA 0.818 57.194 56.400 -0.040 0.000 0.806 35 E CB -0.070 29.621 29.700 -0.015 0.000 0.750 35 E HN 0.346 nan 8.360 nan 0.000 0.458 36 L N 0.376 121.572 121.223 -0.045 0.000 2.027 36 L HA -0.135 4.201 4.340 -0.007 0.000 0.206 36 L C 2.651 179.499 176.870 -0.036 0.000 1.074 36 L CA 0.995 55.815 54.840 -0.034 0.000 0.745 36 L CB -0.453 41.585 42.059 -0.036 0.000 0.898 36 L HN 0.041 nan 8.230 nan 0.000 0.433 37 S N -0.368 115.299 115.700 -0.055 0.000 2.400 37 S HA -0.243 4.223 4.470 -0.007 0.000 0.232 37 S C 2.050 176.630 174.600 -0.033 0.000 1.025 37 S CA 1.450 59.620 58.200 -0.051 0.000 0.993 37 S CB -0.115 63.040 63.200 -0.076 0.000 0.808 37 S HN 0.260 nan 8.310 nan 0.000 0.478 38 K N 0.835 121.216 120.400 -0.031 0.000 2.152 38 K HA -0.094 4.222 4.320 -0.007 0.000 0.206 38 K C 1.653 178.249 176.600 -0.007 0.000 1.048 38 K CA 1.185 57.463 56.287 -0.015 0.000 0.933 38 K CB -0.036 32.457 32.500 -0.012 0.000 0.721 38 K HN 0.453 nan 8.250 nan 0.000 0.447 39 R N 0.136 120.631 120.500 -0.007 0.000 2.480 39 R HA 0.155 4.491 4.340 -0.007 0.000 0.277 39 R C -0.350 175.948 176.300 -0.005 0.000 1.008 39 R CA 0.020 56.119 56.100 -0.001 0.000 1.090 39 R CB -0.267 30.037 30.300 0.006 0.000 1.234 39 R HN 0.048 nan 8.270 nan 0.000 0.549 40 N N -0.268 118.426 118.700 -0.010 0.000 2.725 40 N HA -0.139 4.597 4.740 -0.007 0.000 0.249 40 N C -0.616 174.884 175.510 -0.015 0.000 1.103 40 N CA 0.960 54.003 53.050 -0.012 0.000 0.707 40 N CB -1.556 36.927 38.487 -0.006 0.000 1.043 40 N HN 0.167 nan 8.380 nan 0.000 0.553 41 V N 0.765 120.667 119.914 -0.019 0.000 2.583 41 V HA 0.098 4.214 4.120 -0.007 0.000 0.287 41 V C 1.066 177.140 176.094 -0.033 0.000 1.051 41 V CA -0.244 62.044 62.300 -0.021 0.000 1.010 41 V CB 1.357 33.169 31.823 -0.018 0.000 0.988 41 V HN 0.057 nan 8.190 nan 0.000 0.478 42 K N 4.867 125.243 120.400 -0.040 0.000 2.249 42 K HA 0.501 4.817 4.320 -0.007 0.000 0.280 42 K C -0.852 175.711 176.600 -0.063 0.000 1.033 42 K CA -0.378 55.867 56.287 -0.069 0.000 0.946 42 K CB 0.841 33.283 32.500 -0.096 0.000 1.005 42 K HN 0.392 nan 8.250 nan 0.000 0.469 43 I N 4.648 125.169 120.570 -0.082 0.000 2.436 43 I HA 0.364 4.530 4.170 -0.007 0.000 0.289 43 I C -0.222 175.856 176.117 -0.065 0.000 1.010 43 I CA -0.614 60.668 61.300 -0.029 0.000 1.098 43 I CB 1.377 39.382 38.000 0.009 0.000 1.266 43 I HN 0.515 nan 8.210 nan 0.000 0.434 44 I N 5.644 126.266 120.570 0.087 0.000 2.389 44 I HA 0.374 4.540 4.170 -0.007 0.000 0.288 44 I C -0.706 175.658 176.117 0.412 0.000 0.999 44 I CA -0.611 60.799 61.300 0.182 0.000 1.129 44 I CB 1.618 39.791 38.000 0.287 0.000 1.288 44 I HN 0.190 nan 8.210 nan 0.000 0.444 45 F N 3.192 123.204 119.950 0.104 0.000 2.394 45 F HA 0.501 5.024 4.527 -0.006 0.000 0.340 45 F C 0.968 176.844 175.800 0.127 0.000 1.105 45 F CA -1.577 56.426 58.000 0.004 0.000 1.124 45 F CB 1.502 40.495 39.000 -0.013 0.000 1.145 45 F HN 0.388 nan 8.300 nan 0.000 0.505 46 G N 4.407 113.269 108.800 0.103 0.000 2.415 46 G HA2 0.603 4.559 3.960 -0.007 0.000 0.317 46 G HA3 0.603 4.559 3.960 -0.007 0.000 0.317 46 G C -0.787 174.276 174.900 0.272 0.000 1.152 46 G CA -0.384 44.863 45.100 0.245 0.000 0.956 46 G HN 0.511 nan 8.290 nan 0.000 0.458 47 I N 1.945 122.737 120.570 0.370 0.000 2.404 47 I HA 0.245 4.411 4.170 -0.007 0.000 0.293 47 I C -0.338 175.999 176.117 0.365 0.000 0.992 47 I CA -0.998 60.467 61.300 0.274 0.000 1.149 47 I CB 1.983 40.120 38.000 0.228 0.000 1.315 47 I HN 0.448 nan 8.210 nan 0.000 0.446 48 W N 9.660 131.006 121.300 0.076 0.000 2.322 48 W HA 0.171 4.827 4.660 -0.007 0.000 0.328 48 W C -1.943 174.556 176.519 -0.033 0.000 1.395 48 W CA -1.806 55.544 57.345 0.009 0.000 1.267 48 W CB 0.361 29.815 29.460 -0.010 0.000 1.259 48 W HN 0.381 nan 8.180 nan 0.000 0.560 49 P HA -0.196 nan 4.420 nan 0.000 0.216 49 P C -1.198 175.741 177.300 -0.602 0.000 1.153 49 P CA 2.573 65.294 63.100 -0.631 0.000 0.858 49 P CB -0.710 30.166 31.700 -1.375 0.000 0.789 50 P HA -0.143 nan 4.420 nan 0.000 0.217 50 P C 1.212 178.351 177.300 -0.269 0.000 1.148 50 P CA 1.453 64.202 63.100 -0.585 0.000 0.834 50 P CB -0.432 30.675 31.700 -0.988 0.000 0.783 51 V N -6.212 113.619 119.914 -0.138 0.000 3.427 51 V HA 0.202 4.318 4.120 -0.007 0.000 0.305 51 V C 1.750 177.930 176.094 0.144 0.000 1.412 51 V CA -0.263 62.068 62.300 0.052 0.000 1.086 51 V CB -1.356 30.552 31.823 0.141 0.000 0.964 51 V HN -0.044 nan 8.190 nan 0.000 0.439 52 Y N 2.408 122.701 120.300 -0.011 0.000 2.145 52 Y HA -0.104 4.442 4.550 -0.007 0.000 0.286 52 Y C 2.368 178.355 175.900 0.146 0.000 1.145 52 Y CA 2.417 60.557 58.100 0.067 0.000 1.148 52 Y CB -0.179 38.267 38.460 -0.022 0.000 0.981 52 Y HN 0.331 nan 8.280 nan 0.000 0.507 53 N N 0.568 119.329 118.700 0.101 0.000 2.058 53 N HA -0.208 4.528 4.740 -0.007 0.000 0.191 53 N C 1.907 177.421 175.510 0.007 0.000 1.037 53 N CA 1.715 54.780 53.050 0.026 0.000 0.848 53 N CB -0.757 37.768 38.487 0.063 0.000 1.021 53 N HN 0.484 nan 8.380 nan 0.000 0.422 54 I N 0.463 121.064 120.570 0.053 0.000 2.264 54 I HA -0.192 3.974 4.170 -0.007 0.000 0.248 54 I C 1.984 178.153 176.117 0.088 0.000 1.111 54 I CA 0.914 62.247 61.300 0.055 0.000 1.382 54 I CB -0.442 37.602 38.000 0.073 0.000 1.060 54 I HN 0.027 nan 8.210 nan 0.000 0.418 55 F N 0.167 120.135 119.950 0.031 0.000 2.075 55 F HA -0.289 4.234 4.527 -0.006 0.000 0.297 55 F C 2.335 178.175 175.800 0.068 0.000 1.113 55 F CA 1.818 59.903 58.000 0.141 0.000 1.218 55 F CB -0.225 38.856 39.000 0.135 0.000 0.984 55 F HN 0.020 nan 8.300 nan 0.000 0.472 56 M N 0.447 120.081 119.600 0.057 0.000 2.117 56 M HA -0.200 4.276 4.480 -0.007 0.000 0.262 56 M C 1.993 178.255 176.300 -0.062 0.000 1.065 56 M CA 1.589 56.878 55.300 -0.018 0.000 1.114 56 M CB -1.319 31.183 32.600 -0.162 0.000 1.361 56 M HN 0.127 nan 8.290 nan 0.000 0.408 57 K N -0.053 120.292 120.400 -0.092 0.000 1.991 57 K HA -0.149 4.167 4.320 -0.007 0.000 0.212 57 K C 1.889 178.344 176.600 -0.243 0.000 1.049 57 K CA 1.316 57.527 56.287 -0.126 0.000 0.932 57 K CB -0.301 32.145 32.500 -0.090 0.000 0.717 57 K HN 0.295 nan 8.250 nan 0.000 0.441 58 N N 0.471 118.963 118.700 -0.346 0.000 2.069 58 N HA -0.213 4.523 4.740 -0.007 0.000 0.191 58 N C 1.770 176.724 175.510 -0.926 0.000 1.031 58 N CA 1.317 53.969 53.050 -0.663 0.000 0.852 58 N CB -0.503 37.484 38.487 -0.833 0.000 1.018 58 N HN 0.231 nan 8.380 nan 0.000 0.423 59 Y N 1.964 121.658 120.300 -1.009 0.000 2.145 59 Y HA -0.219 4.327 4.550 -0.007 0.000 0.286 59 Y C 2.525 178.229 175.900 -0.327 0.000 1.145 59 Y CA 2.627 60.337 58.100 -0.651 0.000 1.148 59 Y CB -0.689 37.587 38.460 -0.306 0.000 0.981 59 Y HN 0.103 nan 8.280 nan 0.000 0.507 60 K N 0.353 120.533 120.400 -0.367 0.000 2.209 60 K HA -0.105 4.211 4.320 -0.007 0.000 0.204 60 K C 1.573 177.991 176.600 -0.304 0.000 1.048 60 K CA 1.767 57.851 56.287 -0.338 0.000 0.940 60 K CB -0.863 31.523 32.500 -0.189 0.000 0.729 60 K HN 0.557 nan 8.250 nan 0.000 0.451 61 N N -0.958 117.561 118.700 -0.301 0.000 2.353 61 N HA 0.094 4.830 4.740 -0.007 0.000 0.185 61 N C 1.177 176.544 175.510 -0.239 0.000 1.098 61 N CA 0.973 53.880 53.050 -0.237 0.000 0.872 61 N CB 0.970 39.331 38.487 -0.209 0.000 0.970 61 N HN 0.630 nan 8.380 nan 0.000 0.467 62 G N 1.003 109.620 108.800 -0.306 0.000 2.157 62 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.239 62 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.239 62 G C 1.091 175.873 174.900 -0.196 0.000 0.982 62 G CA 0.069 45.035 45.100 -0.223 0.000 0.650 62 G HN 0.174 nan 8.290 nan 0.000 0.527 63 K N -0.176 120.024 120.400 -0.333 0.000 2.280 63 K HA 0.121 4.437 4.320 -0.007 0.000 0.202 63 K C 1.602 178.164 176.600 -0.064 0.000 1.047 63 K CA 0.993 57.115 56.287 -0.275 0.000 0.942 63 K CB -0.279 31.970 32.500 -0.418 0.000 0.739 63 K HN 0.637 nan 8.250 nan 0.000 0.457 64 F N 0.283 120.191 119.950 -0.071 0.000 2.664 64 F HA 0.066 4.589 4.527 -0.007 0.000 0.303 64 F C 1.213 177.068 175.800 0.092 0.000 1.092 64 F CA -0.747 57.228 58.000 -0.041 0.000 1.305 64 F CB 0.317 39.291 39.000 -0.043 0.000 1.054 64 F HN -0.128 nan 8.300 nan 0.000 0.565 65 D N 0.937 121.454 120.400 0.195 0.000 2.104 65 D HA -0.217 4.419 4.640 -0.007 0.000 0.194 65 D C 1.898 178.302 176.300 0.173 0.000 0.994 65 D CA 1.344 55.441 54.000 0.163 0.000 0.830 65 D CB -0.413 40.425 40.800 0.063 0.000 0.959 65 D HN 0.175 nan 8.370 nan 0.000 0.452 66 N N 0.596 119.378 118.700 0.136 0.000 2.166 66 N HA -0.136 4.600 4.740 -0.007 0.000 0.186 66 N C 0.903 176.516 175.510 0.173 0.000 1.019 66 N CA 1.228 54.351 53.050 0.122 0.000 0.856 66 N CB -0.016 38.520 38.487 0.082 0.000 0.993 66 N HN -0.007 nan 8.380 nan 0.000 0.426 67 D N -0.467 120.065 120.400 0.219 0.000 2.269 67 D HA -0.051 4.585 4.640 -0.007 0.000 0.208 67 D C 1.484 178.134 176.300 0.584 0.000 0.963 67 D CA 0.620 54.818 54.000 0.329 0.000 0.864 67 D CB -0.125 40.733 40.800 0.098 0.000 0.936 67 D HN 0.465 nan 8.370 nan 0.000 0.505 68 M N 0.103 120.006 119.600 0.505 0.000 2.562 68 M HA 0.075 4.551 4.480 -0.007 0.000 0.257 68 M C 0.499 176.922 176.300 0.205 0.000 1.099 68 M CA 0.269 55.805 55.300 0.393 0.000 1.099 68 M CB 0.441 33.271 32.600 0.383 0.000 1.427 68 M HN -0.144 nan 8.290 nan 0.000 0.489 69 I N 0.957 121.636 120.570 0.181 0.000 2.533 69 I HA -0.045 4.121 4.170 -0.007 0.000 0.284 69 I C 0.985 177.159 176.117 0.095 0.000 1.109 69 I CA 0.047 61.415 61.300 0.114 0.000 1.412 69 I CB 0.842 38.900 38.000 0.097 0.000 1.396 69 I HN 0.216 nan 8.210 nan 0.000 0.543 70 I N 4.560 125.167 120.570 0.061 0.000 2.499 70 I HA -0.031 4.135 4.170 -0.007 0.000 0.243 70 I C 0.443 176.583 176.117 0.038 0.000 1.085 70 I CA 0.844 62.168 61.300 0.041 0.000 1.422 70 I CB 0.161 38.173 38.000 0.019 0.000 1.165 70 I HN 0.747 nan 8.210 nan 0.000 0.440 71 D N -1.804 118.616 120.400 0.034 0.000 2.921 71 D HA 0.091 4.727 4.640 -0.007 0.000 0.329 71 D C 0.631 176.949 176.300 0.029 0.000 1.293 71 D CA -0.743 53.275 54.000 0.030 0.000 0.964 71 D CB 0.483 41.297 40.800 0.023 0.000 1.435 71 D HN -0.176 nan 8.370 nan 0.000 0.548 72 K N -0.396 120.018 120.400 0.024 0.000 2.148 72 K HA -0.326 3.990 4.320 -0.007 0.000 0.213 72 K C 0.225 176.838 176.600 0.021 0.000 1.050 72 K CA 2.868 59.168 56.287 0.021 0.000 0.932 72 K CB -0.425 32.086 32.500 0.017 0.000 0.717 72 K HN 0.670 nan 8.250 nan 0.000 0.462 73 D N -2.106 118.307 120.400 0.020 0.000 2.486 73 D HA 0.108 4.744 4.640 -0.007 0.000 0.243 73 D C 0.013 176.325 176.300 0.020 0.000 1.146 73 D CA -0.337 53.674 54.000 0.019 0.000 0.821 73 D CB 0.253 41.062 40.800 0.015 0.000 1.201 73 D HN -0.025 nan 8.370 nan 0.000 0.525 74 K N 0.622 121.035 120.400 0.022 0.000 2.182 74 K HA 0.406 4.722 4.320 -0.007 0.000 0.262 74 K C -1.039 175.579 176.600 0.029 0.000 0.957 74 K CA -0.827 55.472 56.287 0.021 0.000 0.842 74 K CB 1.443 33.952 32.500 0.015 0.000 1.099 74 K HN -0.081 nan 8.250 nan 0.000 0.438 75 K N 4.734 125.154 120.400 0.032 0.000 2.426 75 K HA 0.296 4.612 4.320 -0.007 0.000 0.251 75 K C -0.679 175.943 176.600 0.036 0.000 0.941 75 K CA -0.713 55.603 56.287 0.048 0.000 0.808 75 K CB 1.347 33.885 32.500 0.064 0.000 1.265 75 K HN 0.616 nan 8.250 nan 0.000 0.432 76 M N 2.485 122.106 119.600 0.034 0.000 2.251 76 M HA -0.016 4.460 4.480 -0.007 0.000 0.343 76 M C -0.497 175.815 176.300 0.021 0.000 1.245 76 M CA 0.887 56.183 55.300 -0.007 0.000 1.061 76 M CB -0.082 32.479 32.600 -0.065 0.000 1.723 76 M HN 0.451 nan 8.290 nan 0.000 0.449 77 N N 3.398 122.089 118.700 -0.015 0.000 2.399 77 N HA 0.528 5.264 4.740 -0.007 0.000 0.280 77 N C -1.379 174.089 175.510 -0.070 0.000 1.008 77 N CA -0.401 52.643 53.050 -0.011 0.000 0.894 77 N CB 1.576 40.058 38.487 -0.007 0.000 1.273 77 N HN 0.475 nan 8.380 nan 0.000 0.486 78 I N 2.524 123.038 120.570 -0.094 0.000 2.354 78 I HA 0.168 4.334 4.170 -0.007 0.000 0.292 78 I C 0.626 176.640 176.117 -0.171 0.000 0.989 78 I CA -0.602 60.553 61.300 -0.242 0.000 1.188 78 I CB 1.611 39.339 38.000 -0.454 0.000 1.342 78 I HN 0.477 nan 8.210 nan 0.000 0.457 79 L N 4.716 125.821 121.223 -0.197 0.000 2.068 79 L HA 0.232 4.568 4.340 -0.007 0.000 0.204 79 L C 0.373 177.169 176.870 -0.124 0.000 1.076 79 L CA 1.983 56.714 54.840 -0.183 0.000 0.753 79 L CB -0.045 41.829 42.059 -0.309 0.000 0.910 79 L HN 0.625 nan 8.230 nan 0.000 0.439 80 D N -1.794 118.533 120.400 -0.121 0.000 2.615 80 D HA 0.459 5.095 4.640 -0.007 0.000 0.267 80 D C -1.375 174.927 176.300 0.003 0.000 1.236 80 D CA -0.355 53.665 54.000 0.033 0.000 0.839 80 D CB 1.771 42.699 40.800 0.213 0.000 1.380 80 D HN -0.021 nan 8.370 nan 0.000 0.433 81 M N 1.982 121.666 119.600 0.140 0.000 2.149 81 M HA 0.402 4.878 4.480 -0.007 0.000 0.273 81 M C -1.207 175.342 176.300 0.416 0.000 0.972 81 M CA -0.438 55.006 55.300 0.240 0.000 0.984 81 M CB 2.083 34.796 32.600 0.189 0.000 1.699 81 M HN 0.106 nan 8.290 nan 0.000 0.462 82 L N 4.396 125.883 121.223 0.441 0.000 2.362 82 L HA 0.733 5.069 4.340 -0.007 0.000 0.271 82 L C -2.296 174.752 176.870 0.296 0.000 1.002 82 L CA -2.053 52.997 54.840 0.351 0.000 0.818 82 L CB 2.281 44.515 42.059 0.293 0.000 1.298 82 L HN 0.336 nan 8.230 nan 0.000 0.420 83 P HA 0.204 nan 4.420 nan 0.000 0.275 83 P C -1.190 176.288 177.300 0.298 0.000 1.228 83 P CA 0.016 63.019 63.100 -0.161 0.000 0.786 83 P CB 0.886 32.257 31.700 -0.547 0.000 0.927 84 F N 1.785 121.849 119.950 0.190 0.000 2.670 84 F HA 0.345 4.868 4.527 -0.006 0.000 0.332 84 F C -2.185 173.843 175.800 0.380 0.000 1.179 84 F CA -0.747 57.452 58.000 0.331 0.000 1.076 84 F CB 1.607 40.829 39.000 0.371 0.000 1.322 84 F HN 0.105 nan 8.300 nan 0.000 0.515 85 D N 4.753 124.977 120.400 -0.294 0.000 2.469 85 D HA 0.500 5.136 4.640 -0.007 0.000 0.251 85 D C 0.287 176.282 176.300 -0.509 0.000 1.173 85 D CA 0.034 53.933 54.000 -0.168 0.000 0.882 85 D CB 1.999 43.083 40.800 0.473 0.000 1.129 85 D HN 0.727 nan 8.370 nan 0.000 0.549 86 A N 2.607 124.986 122.820 -0.736 0.000 2.255 86 A HA 0.004 4.320 4.320 -0.007 0.000 0.206 86 A C 1.861 179.325 177.584 -0.199 0.000 1.193 86 A CA 0.484 52.296 52.037 -0.374 0.000 0.794 86 A CB -0.118 18.787 19.000 -0.159 0.000 0.794 86 A HN 0.466 nan 8.150 nan 0.000 0.481 87 S N -0.541 114.951 115.700 -0.346 0.000 2.402 87 S HA 0.071 4.537 4.470 -0.007 0.000 0.229 87 S C 0.129 174.414 174.600 -0.525 0.000 1.021 87 S CA 0.643 58.509 58.200 -0.557 0.000 0.974 87 S CB -0.238 62.318 63.200 -1.074 0.000 0.800 87 S HN 0.570 nan 8.310 nan 0.000 0.484 88 F N 1.351 121.349 119.950 0.080 0.000 2.467 88 F HA 0.405 4.928 4.527 -0.006 0.000 0.336 88 F C 0.785 176.626 175.800 0.068 0.000 1.123 88 F CA -1.061 56.983 58.000 0.073 0.000 0.964 88 F CB 1.295 40.335 39.000 0.067 0.000 1.136 88 F HN -0.124 nan 8.300 nan 0.000 0.447 89 D N 0.382 120.936 120.400 0.256 0.000 2.149 89 D HA -0.019 4.617 4.640 -0.007 0.000 0.206 89 D C 1.127 177.402 176.300 -0.041 0.000 0.967 89 D CA 1.377 55.488 54.000 0.185 0.000 0.848 89 D CB 0.198 41.204 40.800 0.343 0.000 0.998 89 D HN 0.586 nan 8.370 nan 0.000 0.474 90 T N -3.297 111.267 114.554 0.016 0.000 2.888 90 T HA 0.634 4.980 4.350 -0.007 0.000 0.288 90 T C 0.999 175.661 174.700 -0.064 0.000 1.063 90 T CA -0.234 61.822 62.100 -0.073 0.000 1.010 90 T CB 2.053 70.904 68.868 -0.029 0.000 1.214 90 T HN -0.098 nan 8.240 nan 0.000 0.533 91 A N 0.717 123.465 122.820 -0.120 0.000 2.019 91 A HA -0.031 4.285 4.320 -0.007 0.000 0.219 91 A C 2.125 179.629 177.584 -0.133 0.000 1.164 91 A CA 1.180 53.115 52.037 -0.170 0.000 0.644 91 A CB -1.107 17.793 19.000 -0.166 0.000 0.805 91 A HN 0.856 nan 8.150 nan 0.000 0.449 92 N N 0.289 118.946 118.700 -0.072 0.000 2.453 92 N HA -0.107 4.629 4.740 -0.007 0.000 0.183 92 N C 0.326 175.818 175.510 -0.029 0.000 1.041 92 N CA 1.154 54.177 53.050 -0.045 0.000 0.900 92 N CB -0.140 38.339 38.487 -0.014 0.000 0.961 92 N HN 0.484 nan 8.380 nan 0.000 0.443 93 D N 0.624 121.020 120.400 -0.006 0.000 2.323 93 D HA 0.071 4.707 4.640 -0.007 0.000 0.209 93 D C 0.696 176.996 176.300 0.001 0.000 0.973 93 D CA 0.139 54.185 54.000 0.075 0.000 0.874 93 D CB 0.653 41.582 40.800 0.215 0.000 0.930 93 D HN 0.254 nan 8.370 nan 0.000 0.521 94 I N 3.444 123.841 120.570 -0.289 0.000 2.556 94 I HA -0.045 4.121 4.170 -0.007 0.000 0.284 94 I C 0.894 176.826 176.117 -0.309 0.000 1.114 94 I CA -0.245 60.641 61.300 -0.689 0.000 1.418 94 I CB 0.574 38.146 38.000 -0.714 0.000 1.394 94 I HN -0.088 nan 8.210 nan 0.000 0.552 95 D N 4.866 125.128 120.400 -0.229 0.000 2.348 95 D HA 0.042 4.678 4.640 -0.007 0.000 0.249 95 D C 0.546 176.782 176.300 -0.107 0.000 1.110 95 D CA -0.456 53.496 54.000 -0.080 0.000 0.967 95 D CB 1.533 42.347 40.800 0.022 0.000 1.139 95 D HN 0.452 nan 8.370 nan 0.000 0.466 96 E N -0.068 120.094 120.200 -0.064 0.000 2.150 96 E HA -0.199 4.147 4.350 -0.007 0.000 0.193 96 E C 1.621 178.184 176.600 -0.061 0.000 0.985 96 E CA 1.162 57.527 56.400 -0.059 0.000 0.814 96 E CB -0.053 29.626 29.700 -0.036 0.000 0.752 96 E HN 0.596 nan 8.360 nan 0.000 0.466 97 E N -0.464 119.705 120.200 -0.053 0.000 2.031 97 E HA -0.161 4.185 4.350 -0.007 0.000 0.193 97 E C 1.869 178.408 176.600 -0.102 0.000 0.994 97 E CA 2.259 58.627 56.400 -0.054 0.000 0.800 97 E CB -0.703 28.978 29.700 -0.032 0.000 0.752 97 E HN 0.200 nan 8.360 nan 0.000 0.447 98 T N 0.755 115.214 114.554 -0.158 0.000 2.684 98 T HA -0.165 4.181 4.350 -0.007 0.000 0.267 98 T C 1.752 176.277 174.700 -0.291 0.000 1.036 98 T CA 1.750 63.639 62.100 -0.352 0.000 1.148 98 T CB -0.284 68.344 68.868 -0.401 0.000 0.863 98 T HN 0.190 nan 8.240 nan 0.000 0.436 99 K N 0.798 121.096 120.400 -0.170 0.000 2.160 99 K HA -0.088 4.228 4.320 -0.007 0.000 0.206 99 K C 1.999 178.588 176.600 -0.018 0.000 1.047 99 K CA 1.178 57.428 56.287 -0.061 0.000 0.930 99 K CB -0.074 32.390 32.500 -0.061 0.000 0.720 99 K HN 0.227 nan 8.250 nan 0.000 0.450 100 N N 0.764 119.442 118.700 -0.036 0.000 2.424 100 N HA -0.079 4.657 4.740 -0.007 0.000 0.178 100 N C 0.270 175.781 175.510 0.000 0.000 1.060 100 N CA 0.163 53.206 53.050 -0.011 0.000 0.901 100 N CB -0.189 38.288 38.487 -0.016 0.000 0.979 100 N HN 0.140 nan 8.380 nan 0.000 0.451 101 N N 2.220 120.912 118.700 -0.015 0.000 2.412 101 N HA -0.086 4.650 4.740 -0.007 0.000 0.258 101 N C 1.083 176.641 175.510 0.079 0.000 1.236 101 N CA 0.327 53.391 53.050 0.023 0.000 0.882 101 N CB 0.855 39.341 38.487 -0.002 0.000 1.066 101 N HN 0.046 nan 8.380 nan 0.000 0.465 102 K N 3.282 123.713 120.400 0.052 0.000 2.113 102 K HA -0.137 4.179 4.320 -0.007 0.000 0.208 102 K C 1.223 177.844 176.600 0.036 0.000 1.047 102 K CA 1.448 57.758 56.287 0.038 0.000 0.928 102 K CB 0.133 32.646 32.500 0.021 0.000 0.716 102 K HN 0.515 nan 8.250 nan 0.000 0.446 103 R N -1.381 119.145 120.500 0.043 0.000 2.276 103 R HA -0.026 4.310 4.340 -0.007 0.000 0.203 103 R C 1.136 177.317 176.300 -0.198 0.000 1.017 103 R CA 0.793 56.855 56.100 -0.063 0.000 1.010 103 R CB 0.090 30.319 30.300 -0.118 0.000 0.900 103 R HN 0.275 nan 8.270 nan 0.000 0.469 104 Y N -0.175 120.028 120.300 -0.162 0.000 2.558 104 Y HA 0.038 4.584 4.550 -0.007 0.000 0.273 104 Y C 1.726 177.564 175.900 -0.104 0.000 1.100 104 Y CA 0.173 58.131 58.100 -0.237 0.000 1.276 104 Y CB 0.035 38.352 38.460 -0.239 0.000 1.196 104 Y HN 0.115 nan 8.280 nan 0.000 0.527 105 N N -0.515 118.247 118.700 0.104 0.000 2.550 105 N HA -0.095 4.641 4.740 -0.007 0.000 0.186 105 N C 0.950 176.497 175.510 0.062 0.000 1.110 105 N CA 1.118 54.218 53.050 0.083 0.000 0.912 105 N CB -0.179 38.342 38.487 0.056 0.000 0.968 105 N HN 0.178 nan 8.380 nan 0.000 0.448 106 M N -0.174 119.450 119.600 0.041 0.000 2.313 106 M HA 0.339 4.815 4.480 -0.007 0.000 0.273 106 M C 0.044 176.366 176.300 0.036 0.000 1.049 106 M CA -0.139 55.184 55.300 0.038 0.000 1.004 106 M CB 0.115 32.735 32.600 0.033 0.000 1.461 106 M HN 0.042 nan 8.290 nan 0.000 0.514 107 L N 0.431 121.664 121.223 0.017 0.000 2.379 107 L HA 0.372 4.708 4.340 -0.007 0.000 0.269 107 L C -0.030 176.970 176.870 0.216 0.000 1.084 107 L CA -0.312 54.532 54.840 0.007 0.000 0.802 107 L CB 1.037 42.959 42.059 -0.227 0.000 1.175 107 L HN 0.166 nan 8.230 nan 0.000 0.448 108 Q N 0.512 120.451 119.800 0.231 0.000 2.553 108 Q HA 0.339 4.675 4.340 -0.007 0.000 0.293 108 Q C -0.610 175.477 176.000 0.145 0.000 1.038 108 Q CA -0.984 54.936 55.803 0.196 0.000 0.777 108 Q CB 1.900 30.680 28.738 0.070 0.000 1.487 108 Q HN 0.549 nan 8.270 nan 0.000 0.426 109 N N 0.164 118.838 118.700 -0.043 0.000 2.725 109 N HA -0.220 4.516 4.740 -0.007 0.000 0.249 109 N C -0.208 175.324 175.510 0.037 0.000 1.103 109 N CA 1.425 54.444 53.050 -0.052 0.000 0.707 109 N CB -1.144 37.340 38.487 -0.005 0.000 1.043 109 N HN 0.650 nan 8.380 nan 0.000 0.553 110 Y N -1.412 118.937 120.300 0.082 0.000 2.457 110 Y HA 0.242 4.788 4.550 -0.007 0.000 0.263 110 Y C 1.381 177.412 175.900 0.218 0.000 1.164 110 Y CA 0.015 58.210 58.100 0.159 0.000 1.274 110 Y CB -0.272 38.245 38.460 0.096 0.000 1.097 110 Y HN 0.077 nan 8.280 nan 0.000 0.523 111 T N -1.900 112.624 114.554 -0.050 0.000 2.828 111 T HA 0.231 4.577 4.350 -0.007 0.000 0.290 111 T C 1.260 176.062 174.700 0.171 0.000 1.019 111 T CA -0.449 61.689 62.100 0.063 0.000 1.031 111 T CB 1.157 69.978 68.868 -0.078 0.000 1.001 111 T HN 0.325 nan 8.240 nan 0.000 0.531 112 I N 0.577 121.268 120.570 0.202 0.000 2.118 112 I HA -0.178 3.988 4.170 -0.007 0.000 0.241 112 I C 2.895 179.018 176.117 0.009 0.000 1.070 112 I CA 2.059 63.555 61.300 0.327 0.000 1.327 112 I CB -0.419 37.781 38.000 0.333 0.000 1.034 112 I HN 0.917 nan 8.210 nan 0.000 0.405 113 E N 0.958 120.890 120.200 -0.446 0.000 2.051 113 E HA -0.270 4.076 4.350 -0.007 0.000 0.192 113 E C 1.689 178.137 176.600 -0.254 0.000 0.991 113 E CA 1.741 57.775 56.400 -0.610 0.000 0.799 113 E CB 0.051 29.253 29.700 -0.830 0.000 0.748 113 E HN 0.417 nan 8.360 nan 0.000 0.449 114 D N 0.242 120.540 120.400 -0.170 0.000 2.117 114 D HA -0.145 4.491 4.640 -0.007 0.000 0.197 114 D C 1.980 178.237 176.300 -0.072 0.000 0.987 114 D CA 0.881 54.813 54.000 -0.113 0.000 0.829 114 D CB -0.390 40.338 40.800 -0.119 0.000 0.961 114 D HN 0.129 nan 8.370 nan 0.000 0.460 115 V N 0.887 120.799 119.914 -0.003 0.000 2.427 115 V HA -0.182 3.934 4.120 -0.007 0.000 0.248 115 V C 2.196 178.185 176.094 -0.175 0.000 1.051 115 V CA 2.012 64.304 62.300 -0.013 0.000 1.048 115 V CB -0.422 31.474 31.823 0.121 0.000 0.666 115 V HN 0.174 nan 8.190 nan 0.000 0.456 116 A N -0.298 122.355 122.820 -0.278 0.000 1.877 116 A HA -0.286 4.030 4.320 -0.007 0.000 0.216 116 A C 2.194 179.541 177.584 -0.395 0.000 1.186 116 A CA 2.231 53.849 52.037 -0.699 0.000 0.620 116 A CB -0.982 17.469 19.000 -0.915 0.000 0.822 116 A HN 0.698 nan 8.150 nan 0.000 0.443 117 N N -0.779 117.784 118.700 -0.228 0.000 2.244 117 N HA -0.125 4.611 4.740 -0.007 0.000 0.183 117 N C 1.743 177.213 175.510 -0.066 0.000 1.016 117 N CA 1.217 54.207 53.050 -0.101 0.000 0.866 117 N CB -0.090 38.349 38.487 -0.079 0.000 0.980 117 N HN 0.363 nan 8.380 nan 0.000 0.430 118 L N 1.524 122.692 121.223 -0.093 0.000 2.005 118 L HA -0.013 4.323 4.340 -0.007 0.000 0.207 118 L C 2.026 178.838 176.870 -0.097 0.000 1.072 118 L CA 1.241 56.031 54.840 -0.084 0.000 0.744 118 L CB -0.589 41.437 42.059 -0.055 0.000 0.895 118 L HN 0.136 nan 8.230 nan 0.000 0.433 119 I N -0.760 119.767 120.570 -0.072 0.000 2.145 119 I HA -0.407 3.759 4.170 -0.007 0.000 0.244 119 I C 2.571 178.713 176.117 0.041 0.000 1.075 119 I CA 1.808 63.127 61.300 0.031 0.000 1.332 119 I CB -0.525 37.469 38.000 -0.011 0.000 1.033 119 I HN 0.471 nan 8.210 nan 0.000 0.410 120 H N 1.380 120.381 119.070 -0.115 0.000 2.267 120 H HA -0.236 4.317 4.556 -0.007 0.000 0.297 120 H C 2.286 177.559 175.328 -0.092 0.000 1.080 120 H CA 2.352 58.343 56.048 -0.095 0.000 1.278 120 H CB -0.272 29.407 29.762 -0.138 0.000 1.365 120 H HN 0.471 nan 8.280 nan 0.000 0.489 121 Q N -0.074 119.578 119.800 -0.247 0.000 2.224 121 Q HA -0.135 4.201 4.340 -0.007 0.000 0.203 121 Q C 2.211 178.043 176.000 -0.280 0.000 0.970 121 Q CA 1.493 57.121 55.803 -0.291 0.000 0.865 121 Q CB -0.119 28.509 28.738 -0.183 0.000 0.922 121 Q HN 0.383 nan 8.270 nan 0.000 0.445 122 K N -0.528 119.667 120.400 -0.342 0.000 2.116 122 K HA -0.066 4.250 4.320 -0.007 0.000 0.203 122 K C 0.321 176.489 176.600 -0.720 0.000 1.052 122 K CA 1.016 56.938 56.287 -0.608 0.000 0.952 122 K CB 0.332 32.319 32.500 -0.856 0.000 0.729 122 K HN 0.260 nan 8.250 nan 0.000 0.446 123 Y N -1.032 119.240 120.300 -0.047 0.000 2.610 123 Y HA 0.289 4.835 4.550 -0.007 0.000 0.254 123 Y C 0.628 176.514 175.900 -0.022 0.000 1.110 123 Y CA -0.087 58.001 58.100 -0.021 0.000 1.238 123 Y CB 0.956 39.422 38.460 0.009 0.000 1.322 123 Y HN 0.187 nan 8.280 nan 0.000 0.547 124 G N 1.456 110.270 108.800 0.023 0.000 2.697 124 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.240 124 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.240 124 G C -0.250 174.761 174.900 0.185 0.000 1.346 124 G CA -0.619 44.495 45.100 0.023 0.000 0.887 124 G HN 0.171 nan 8.290 nan 0.000 0.569 125 K N -0.008 120.512 120.400 0.199 0.000 2.258 125 K HA 0.511 4.827 4.320 -0.007 0.000 0.264 125 K C 0.907 177.586 176.600 0.132 0.000 1.007 125 K CA 0.480 56.874 56.287 0.178 0.000 0.941 125 K CB 0.775 33.347 32.500 0.120 0.000 0.966 125 K HN 0.700 nan 8.250 nan 0.000 0.480 126 I N -1.622 119.026 120.570 0.130 0.000 3.023 126 I HA 0.322 4.488 4.170 -0.007 0.000 0.312 126 I C -0.201 175.973 176.117 0.095 0.000 1.056 126 I CA -0.899 60.475 61.300 0.123 0.000 1.033 126 I CB 1.963 40.068 38.000 0.175 0.000 1.233 126 I HN 0.422 nan 8.210 nan 0.000 0.462 127 N N 1.340 120.084 118.700 0.072 0.000 2.407 127 N HA 0.371 5.107 4.740 -0.007 0.000 0.182 127 N C -0.606 174.922 175.510 0.031 0.000 1.079 127 N CA 0.411 53.487 53.050 0.043 0.000 0.882 127 N CB 0.440 38.943 38.487 0.026 0.000 1.106 127 N HN 0.525 nan 8.380 nan 0.000 0.461 128 M N 0.487 120.110 119.600 0.038 0.000 2.484 128 M HA 0.432 4.908 4.480 -0.007 0.000 0.289 128 M C -1.992 174.312 176.300 0.007 0.000 1.206 128 M CA -0.823 54.481 55.300 0.007 0.000 0.892 128 M CB 3.230 35.825 32.600 -0.009 0.000 1.712 128 M HN -0.142 nan 8.290 nan 0.000 0.462 129 L N 2.326 123.523 121.223 -0.044 0.000 2.438 129 L HA 0.771 5.108 4.340 -0.007 0.000 0.270 129 L C -1.856 174.937 176.870 -0.128 0.000 0.972 129 L CA -0.495 54.279 54.840 -0.109 0.000 0.831 129 L CB 2.184 44.142 42.059 -0.168 0.000 1.273 129 L HN 0.524 nan 8.230 nan 0.000 0.405 130 V N 4.652 124.452 119.914 -0.190 0.000 2.384 130 V HA 0.375 4.491 4.120 -0.007 0.000 0.287 130 V C -0.567 175.409 176.094 -0.197 0.000 1.020 130 V CA -0.583 61.618 62.300 -0.166 0.000 0.850 130 V CB 1.309 33.028 31.823 -0.173 0.000 0.987 130 V HN 0.755 nan 8.190 nan 0.000 0.436 131 H N 3.895 122.851 119.070 -0.190 0.000 2.690 131 H HA 0.374 4.926 4.556 -0.007 0.000 0.289 131 H C -0.237 175.017 175.328 -0.123 0.000 1.089 131 H CA 0.077 56.033 56.048 -0.154 0.000 1.299 131 H CB 1.477 31.177 29.762 -0.105 0.000 1.405 131 H HN 0.596 nan 8.280 nan 0.000 0.463 132 S N 6.906 122.462 115.700 -0.241 0.000 2.422 132 S HA 0.288 4.754 4.470 -0.007 0.000 0.226 132 S C -0.859 173.628 174.600 -0.189 0.000 1.242 132 S CA -0.698 57.422 58.200 -0.133 0.000 1.231 132 S CB -0.912 62.214 63.200 -0.124 0.000 1.067 132 S HN 0.630 nan 8.310 nan 0.000 0.462 133 L N -0.420 120.629 121.223 -0.290 0.000 2.327 133 L HA 1.143 5.479 4.340 -0.007 0.000 0.258 133 L C -0.681 176.128 176.870 -0.101 0.000 1.024 133 L CA -1.040 53.649 54.840 -0.251 0.000 0.825 133 L CB 1.678 43.532 42.059 -0.342 0.000 1.386 133 L HN 0.108 nan 8.230 nan 0.000 0.417 134 A N 0.970 123.713 122.820 -0.128 0.000 2.599 134 A HA 0.776 5.092 4.320 -0.007 0.000 0.294 134 A C -1.714 175.762 177.584 -0.181 0.000 1.055 134 A CA -0.459 51.523 52.037 -0.092 0.000 0.683 134 A CB 1.465 20.452 19.000 -0.021 0.000 1.278 134 A HN 0.932 nan 8.150 nan 0.000 0.412 135 N N -0.794 117.798 118.700 -0.180 0.000 2.504 135 N HA 0.698 5.434 4.740 -0.007 0.000 0.268 135 N C -1.274 174.140 175.510 -0.160 0.000 1.184 135 N CA 0.039 52.963 53.050 -0.210 0.000 0.875 135 N CB 2.065 40.367 38.487 -0.308 0.000 1.630 135 N HN 1.505 nan 8.380 nan 0.000 0.486 136 A N 1.966 124.700 122.820 -0.143 0.000 2.513 136 A HA 0.258 4.574 4.320 -0.007 0.000 0.285 136 A C 0.084 177.615 177.584 -0.087 0.000 1.047 136 A CA -0.566 51.399 52.037 -0.120 0.000 0.864 136 A CB 1.039 19.947 19.000 -0.154 0.000 1.373 136 A HN 0.738 nan 8.150 nan 0.000 0.403 137 K N 0.761 121.129 120.400 -0.054 0.000 2.280 137 K HA -0.099 4.217 4.320 -0.007 0.000 0.202 137 K C 0.248 176.833 176.600 -0.026 0.000 1.047 137 K CA 1.465 57.737 56.287 -0.024 0.000 0.942 137 K CB 0.256 32.755 32.500 -0.002 0.000 0.739 137 K HN 0.776 nan 8.250 nan 0.000 0.457 138 E N 0.708 120.887 120.200 -0.036 0.000 2.815 138 E HA 0.007 4.353 4.350 -0.007 0.000 0.211 138 E C 0.652 177.217 176.600 -0.059 0.000 1.004 138 E CA -0.151 56.230 56.400 -0.031 0.000 1.173 138 E CB 0.872 30.567 29.700 -0.009 0.000 1.163 138 E HN -0.047 nan 8.360 nan 0.000 0.449 139 V N 0.740 120.597 119.914 -0.094 0.000 2.720 139 V HA -0.255 3.861 4.120 -0.007 0.000 0.256 139 V C 1.551 177.565 176.094 -0.134 0.000 1.082 139 V CA 1.902 64.111 62.300 -0.152 0.000 1.101 139 V CB -0.098 31.602 31.823 -0.206 0.000 0.693 139 V HN 0.388 nan 8.190 nan 0.000 0.479 140 Q N -0.312 119.438 119.800 -0.084 0.000 2.403 140 Q HA 0.126 4.462 4.340 -0.007 0.000 0.203 140 Q C 0.109 176.084 176.000 -0.041 0.000 0.932 140 Q CA 0.251 56.017 55.803 -0.062 0.000 0.945 140 Q CB 0.266 28.983 28.738 -0.035 0.000 1.045 140 Q HN 0.572 nan 8.270 nan 0.000 0.511 141 K N 2.028 122.404 120.400 -0.039 0.000 2.244 141 K HA 0.133 4.449 4.320 -0.007 0.000 0.260 141 K C -0.820 175.770 176.600 -0.017 0.000 0.951 141 K CA -0.762 55.513 56.287 -0.020 0.000 0.826 141 K CB 1.276 33.769 32.500 -0.012 0.000 1.108 141 K HN 0.023 nan 8.250 nan 0.000 0.433 142 D N 1.746 122.143 120.400 -0.004 0.000 2.368 142 D HA -0.083 4.553 4.640 -0.007 0.000 0.240 142 D C 1.028 177.335 176.300 0.012 0.000 1.169 142 D CA -0.495 53.510 54.000 0.007 0.000 0.906 142 D CB 0.668 41.477 40.800 0.015 0.000 1.187 142 D HN 0.303 nan 8.370 nan 0.000 0.435 143 L N 1.443 122.681 121.223 0.026 0.000 1.990 143 L HA -0.151 4.185 4.340 -0.007 0.000 0.213 143 L C 2.053 178.927 176.870 0.007 0.000 1.072 143 L CA 1.614 56.476 54.840 0.037 0.000 0.755 143 L CB -1.018 41.075 42.059 0.056 0.000 0.889 143 L HN 0.633 nan 8.230 nan 0.000 0.432 144 L N -0.132 121.091 121.223 -0.001 0.000 2.187 144 L HA -0.211 4.125 4.340 -0.007 0.000 0.213 144 L C 1.790 178.648 176.870 -0.021 0.000 1.100 144 L CA 1.780 56.610 54.840 -0.017 0.000 0.765 144 L CB -0.774 41.279 42.059 -0.010 0.000 0.904 144 L HN 0.463 nan 8.230 nan 0.000 0.437 145 N N -1.474 117.220 118.700 -0.010 0.000 2.230 145 N HA 0.068 4.804 4.740 -0.007 0.000 0.202 145 N C -0.024 175.482 175.510 -0.007 0.000 1.119 145 N CA 0.153 53.198 53.050 -0.009 0.000 0.851 145 N CB 0.193 38.678 38.487 -0.005 0.000 0.990 145 N HN 0.278 nan 8.380 nan 0.000 0.497 146 T N 1.307 115.860 114.554 -0.003 0.000 2.884 146 T HA 0.129 4.475 4.350 -0.007 0.000 0.298 146 T C 0.911 175.612 174.700 0.001 0.000 0.998 146 T CA -0.298 61.810 62.100 0.014 0.000 1.124 146 T CB 1.116 70.017 68.868 0.055 0.000 0.931 146 T HN 0.175 nan 8.240 nan 0.000 0.531 147 S N 3.114 118.823 115.700 0.015 0.000 2.614 147 S HA 0.241 4.707 4.470 -0.007 0.000 0.265 147 S C 1.405 176.023 174.600 0.029 0.000 1.303 147 S CA -0.831 57.374 58.200 0.009 0.000 1.000 147 S CB 0.907 64.115 63.200 0.013 0.000 0.935 147 S HN 0.775 nan 8.310 nan 0.000 0.551 148 R N 0.792 121.300 120.500 0.013 0.000 2.081 148 R HA -0.097 4.239 4.340 -0.007 0.000 0.235 148 R C 1.962 178.315 176.300 0.087 0.000 1.131 148 R CA 1.689 57.811 56.100 0.037 0.000 0.960 148 R CB -0.354 29.953 30.300 0.012 0.000 0.856 148 R HN 0.718 nan 8.270 nan 0.000 0.436 149 K N -0.658 119.775 120.400 0.054 0.000 2.062 149 K HA 0.008 4.324 4.320 -0.007 0.000 0.205 149 K C 1.888 178.518 176.600 0.050 0.000 1.051 149 K CA 1.385 57.700 56.287 0.047 0.000 0.941 149 K CB -0.475 32.042 32.500 0.028 0.000 0.719 149 K HN 0.376 nan 8.250 nan 0.000 0.440 150 G N -0.225 108.606 108.800 0.051 0.000 2.476 150 G HA2 -0.330 3.626 3.960 -0.007 0.000 0.218 150 G HA3 -0.330 3.626 3.960 -0.007 0.000 0.218 150 G C 1.481 176.422 174.900 0.069 0.000 1.164 150 G CA 1.181 46.307 45.100 0.044 0.000 0.768 150 G HN 0.342 nan 8.290 nan 0.000 0.560 151 Y N 1.144 121.428 120.300 -0.027 0.000 2.114 151 Y HA -0.054 4.496 4.550 0.000 0.000 0.284 151 Y C 2.679 178.566 175.900 -0.021 0.000 1.143 151 Y CA 1.570 59.655 58.100 -0.025 0.000 1.135 151 Y CB -0.302 38.148 38.460 -0.017 0.000 0.980 151 Y HN 0.105 nan 8.280 nan 0.000 0.499 152 L N -0.145 121.144 121.223 0.111 0.000 2.131 152 L HA -0.198 4.138 4.340 -0.007 0.000 0.210 152 L C 2.118 178.958 176.870 -0.049 0.000 1.092 152 L CA 1.752 56.597 54.840 0.009 0.000 0.759 152 L CB -0.657 41.438 42.059 0.060 0.000 0.903 152 L HN 0.271 nan 8.230 nan 0.000 0.435 153 D N 0.168 120.549 120.400 -0.032 0.000 2.097 153 D HA -0.185 4.451 4.640 -0.007 0.000 0.195 153 D C 2.205 178.454 176.300 -0.085 0.000 0.989 153 D CA 1.361 55.330 54.000 -0.050 0.000 0.827 153 D CB 0.157 40.938 40.800 -0.032 0.000 0.966 153 D HN 0.241 nan 8.370 nan 0.000 0.456 154 A N 0.421 123.174 122.820 -0.112 0.000 1.883 154 A HA -0.144 4.172 4.320 -0.007 0.000 0.217 154 A C 2.236 179.732 177.584 -0.148 0.000 1.186 154 A CA 1.082 53.031 52.037 -0.146 0.000 0.624 154 A CB -0.819 18.071 19.000 -0.184 0.000 0.822 154 A HN 0.351 nan 8.150 nan 0.000 0.444 155 L N -0.382 120.721 121.223 -0.200 0.000 2.046 155 L HA -0.124 4.212 4.340 -0.007 0.000 0.208 155 L C 2.863 179.712 176.870 -0.035 0.000 1.077 155 L CA 2.185 56.933 54.840 -0.153 0.000 0.747 155 L CB -1.420 40.507 42.059 -0.220 0.000 0.896 155 L HN 0.547 nan 8.230 nan 0.000 0.432 156 S N -0.402 115.279 115.700 -0.033 0.000 2.348 156 S HA -0.162 4.304 4.470 -0.007 0.000 0.221 156 S C 1.963 176.591 174.600 0.047 0.000 1.033 156 S CA 1.208 59.422 58.200 0.023 0.000 1.010 156 S CB 0.132 63.312 63.200 -0.032 0.000 0.891 156 S HN 0.298 nan 8.310 nan 0.000 0.442 157 K N 1.060 121.444 120.400 -0.027 0.000 2.116 157 K HA 0.207 4.523 4.320 -0.007 0.000 0.203 157 K C 2.284 178.882 176.600 -0.003 0.000 1.052 157 K CA 1.128 57.382 56.287 -0.055 0.000 0.952 157 K CB -0.861 31.556 32.500 -0.140 0.000 0.729 157 K HN 0.360 nan 8.250 nan 0.000 0.446 158 S N 0.357 116.055 115.700 -0.003 0.000 2.486 158 S HA 0.093 4.559 4.470 -0.007 0.000 0.220 158 S C 1.699 176.332 174.600 0.055 0.000 1.011 158 S CA 0.414 58.639 58.200 0.042 0.000 0.921 158 S CB 0.354 63.546 63.200 -0.014 0.000 0.785 158 S HN 0.169 nan 8.310 nan 0.000 0.517 159 S N -0.305 115.411 115.700 0.027 0.000 3.148 159 S HA 0.206 4.672 4.470 -0.007 0.000 0.246 159 S C 1.354 175.958 174.600 0.007 0.000 1.041 159 S CA -0.299 57.893 58.200 -0.014 0.000 0.813 159 S CB -0.666 62.527 63.200 -0.012 0.000 0.813 159 S HN 0.451 nan 8.310 nan 0.000 0.546 160 Y N 4.045 124.336 120.300 -0.014 0.000 2.256 160 Y HA -0.224 4.322 4.550 -0.006 0.000 0.288 160 Y C 2.532 178.466 175.900 0.057 0.000 1.155 160 Y CA 1.636 59.745 58.100 0.014 0.000 1.203 160 Y CB -0.604 37.866 38.460 0.016 0.000 0.980 160 Y HN 0.390 nan 8.280 nan 0.000 0.530 161 S N -0.163 115.578 115.700 0.069 0.000 2.387 161 S HA -0.261 4.205 4.470 -0.007 0.000 0.230 161 S C 1.959 176.605 174.600 0.077 0.000 1.035 161 S CA 1.418 59.686 58.200 0.112 0.000 1.014 161 S CB -1.164 62.176 63.200 0.233 0.000 0.836 161 S HN 0.483 nan 8.310 nan 0.000 0.466 162 L N 1.755 122.944 121.223 -0.056 0.000 2.017 162 L HA 0.093 4.429 4.340 -0.007 0.000 0.208 162 L C 2.234 179.016 176.870 -0.147 0.000 1.073 162 L CA 1.474 56.207 54.840 -0.178 0.000 0.745 162 L CB -0.702 41.069 42.059 -0.479 0.000 0.894 162 L HN 0.337 nan 8.230 nan 0.000 0.432 163 I N -1.043 119.371 120.570 -0.259 0.000 2.118 163 I HA -0.355 3.811 4.170 -0.007 0.000 0.241 163 I C 2.712 178.661 176.117 -0.280 0.000 1.070 163 I CA 1.765 62.889 61.300 -0.293 0.000 1.327 163 I CB -0.691 37.046 38.000 -0.438 0.000 1.034 163 I HN 0.364 nan 8.210 nan 0.000 0.405 164 S N 0.708 116.157 115.700 -0.418 0.000 2.368 164 S HA -0.138 4.328 4.470 -0.007 0.000 0.225 164 S C 2.089 176.809 174.600 0.200 0.000 1.030 164 S CA 1.229 59.378 58.200 -0.086 0.000 0.999 164 S CB -0.349 62.886 63.200 0.058 0.000 0.844 164 S HN 0.288 nan 8.310 nan 0.000 0.459 165 L N 0.743 122.085 121.223 0.198 0.000 2.012 165 L HA -0.203 4.133 4.340 -0.007 0.000 0.210 165 L C 2.788 179.801 176.870 0.239 0.000 1.073 165 L CA 1.586 56.599 54.840 0.287 0.000 0.748 165 L CB -0.667 41.501 42.059 0.180 0.000 0.891 165 L HN 0.462 nan 8.230 nan 0.000 0.431 166 C N -0.570 118.778 119.300 0.080 0.000 2.413 166 C HA -0.232 4.224 4.460 -0.007 0.000 0.276 166 C C 3.223 178.225 174.990 0.021 0.000 1.236 166 C CA 1.364 60.406 59.018 0.039 0.000 1.735 166 C CB -0.962 26.767 27.740 -0.019 0.000 2.031 166 C HN 0.631 nan 8.230 nan 0.000 0.474 167 K N -0.306 120.064 120.400 -0.050 0.000 2.057 167 K HA -0.146 4.170 4.320 -0.007 0.000 0.207 167 K C 1.574 178.026 176.600 -0.247 0.000 1.049 167 K CA 1.988 58.157 56.287 -0.196 0.000 0.931 167 K CB -1.518 30.798 32.500 -0.307 0.000 0.714 167 K HN 0.736 nan 8.250 nan 0.000 0.440 168 Y N -1.138 119.204 120.300 0.070 0.000 2.516 168 Y HA 0.288 4.834 4.550 -0.007 0.000 0.291 168 Y C 1.841 177.686 175.900 -0.092 0.000 1.131 168 Y CA 0.670 58.778 58.100 0.014 0.000 1.281 168 Y CB 0.003 38.504 38.460 0.069 0.000 1.013 168 Y HN 0.144 nan 8.280 nan 0.000 0.554 169 F N -1.817 118.146 119.950 0.021 0.000 2.582 169 F HA -0.046 4.476 4.527 -0.007 0.000 0.290 169 F C 2.203 177.923 175.800 -0.134 0.000 1.115 169 F CA 0.266 58.243 58.000 -0.038 0.000 1.445 169 F CB -0.417 38.586 39.000 0.004 0.000 1.126 169 F HN -0.122 nan 8.300 nan 0.000 0.574 170 V N -1.309 118.555 119.914 -0.082 0.000 2.392 170 V HA -0.270 3.846 4.120 -0.007 0.000 0.249 170 V C 1.689 177.591 176.094 -0.320 0.000 1.059 170 V CA 2.208 64.323 62.300 -0.308 0.000 1.051 170 V CB -0.853 30.541 31.823 -0.717 0.000 0.658 170 V HN 0.338 nan 8.190 nan 0.000 0.455 171 N N 1.052 119.587 118.700 -0.275 0.000 2.461 171 N HA 0.152 4.888 4.740 -0.007 0.000 0.188 171 N C 1.354 176.720 175.510 -0.241 0.000 1.134 171 N CA 1.467 54.386 53.050 -0.217 0.000 0.878 171 N CB 0.357 38.744 38.487 -0.167 0.000 0.972 171 N HN 0.869 nan 8.380 nan 0.000 0.456 172 I N -2.936 117.481 120.570 -0.255 0.000 3.927 172 I HA 0.313 4.479 4.170 -0.007 0.000 0.332 172 I C -0.159 175.919 176.117 -0.064 0.000 1.485 172 I CA -0.187 60.951 61.300 -0.270 0.000 1.131 172 I CB 0.160 37.904 38.000 -0.428 0.000 1.092 172 I HN -0.224 nan 8.210 nan 0.000 0.410 173 M N 1.408 120.985 119.600 -0.038 0.000 2.336 173 M HA 0.464 4.940 4.480 -0.007 0.000 0.342 173 M C -0.074 176.237 176.300 0.018 0.000 1.128 173 M CA -0.531 54.781 55.300 0.021 0.000 1.016 173 M CB 1.867 34.480 32.600 0.023 0.000 1.665 173 M HN 0.040 nan 8.290 nan 0.000 0.445 174 K N 2.023 122.445 120.400 0.037 0.000 2.149 174 K HA 0.283 4.599 4.320 -0.007 0.000 0.245 174 K C -2.331 174.286 176.600 0.029 0.000 1.024 174 K CA -1.159 55.149 56.287 0.034 0.000 0.899 174 K CB -0.092 32.430 32.500 0.037 0.000 1.038 174 K HN 0.290 nan 8.250 nan 0.000 0.496 175 P HA -0.092 nan 4.420 nan 0.000 0.266 175 P C -0.948 176.362 177.300 0.017 0.000 1.193 175 P CA 0.531 63.647 63.100 0.026 0.000 0.770 175 P CB 0.415 32.129 31.700 0.023 0.000 0.836 176 Q N -1.869 117.939 119.800 0.013 0.000 2.503 176 Q HA -0.141 4.195 4.340 -0.007 0.000 0.267 176 Q C -0.381 175.616 176.000 -0.005 0.000 1.030 176 Q CA 0.436 56.239 55.803 0.000 0.000 1.041 176 Q CB -2.244 26.491 28.738 -0.005 0.000 1.406 176 Q HN 0.425 nan 8.270 nan 0.000 0.524 177 S N -0.036 115.666 115.700 0.004 0.000 2.617 177 S HA 0.566 5.032 4.470 -0.007 0.000 0.269 177 S C -0.008 174.585 174.600 -0.013 0.000 1.292 177 S CA -0.281 57.919 58.200 0.001 0.000 1.010 177 S CB 1.919 65.127 63.200 0.015 0.000 0.944 177 S HN 0.332 nan 8.310 nan 0.000 0.536 178 S N 0.786 116.473 115.700 -0.022 0.000 2.546 178 S HA 0.739 5.205 4.470 -0.007 0.000 0.274 178 S C -1.475 173.101 174.600 -0.040 0.000 1.121 178 S CA -0.740 57.437 58.200 -0.040 0.000 0.887 178 S CB 0.491 63.651 63.200 -0.066 0.000 1.094 178 S HN 0.566 nan 8.310 nan 0.000 0.474 179 I N 4.366 124.909 120.570 -0.046 0.000 2.582 179 I HA 0.568 4.734 4.170 -0.007 0.000 0.292 179 I C -0.599 175.484 176.117 -0.056 0.000 1.066 179 I CA -0.877 60.392 61.300 -0.052 0.000 1.053 179 I CB 1.934 39.906 38.000 -0.046 0.000 1.241 179 I HN 0.706 nan 8.210 nan 0.000 0.421 180 I N 2.212 122.746 120.570 -0.059 0.000 2.785 180 I HA 0.850 5.016 4.170 -0.007 0.000 0.302 180 I C -0.242 175.851 176.117 -0.040 0.000 1.069 180 I CA -0.337 60.929 61.300 -0.056 0.000 1.045 180 I CB 2.285 40.250 38.000 -0.058 0.000 1.236 180 I HN 0.621 nan 8.210 nan 0.000 0.429 181 S N 4.593 120.266 115.700 -0.046 0.000 2.740 181 S HA 0.817 5.283 4.470 -0.007 0.000 0.300 181 S C -0.936 173.648 174.600 -0.027 0.000 1.147 181 S CA -0.926 57.269 58.200 -0.007 0.000 0.871 181 S CB 1.838 64.969 63.200 -0.114 0.000 1.173 181 S HN 0.697 nan 8.310 nan 0.000 0.510 182 L N 0.817 122.048 121.223 0.014 0.000 2.385 182 L HA 0.719 5.055 4.340 -0.007 0.000 0.273 182 L C -0.068 176.811 176.870 0.015 0.000 0.990 182 L CA -0.363 54.462 54.840 -0.026 0.000 0.821 182 L CB 2.156 44.195 42.059 -0.034 0.000 1.279 182 L HN 0.889 nan 8.230 nan 0.000 0.412 183 T N 0.622 115.169 114.554 -0.012 0.000 2.858 183 T HA 0.638 4.984 4.350 -0.007 0.000 0.285 183 T C -1.907 172.864 174.700 0.117 0.000 1.052 183 T CA -0.310 61.818 62.100 0.047 0.000 1.009 183 T CB 1.625 70.485 68.868 -0.013 0.000 1.241 183 T HN 0.387 nan 8.240 nan 0.000 0.542 184 Y N 0.125 120.415 120.300 -0.017 0.000 2.492 184 Y HA 0.434 4.980 4.550 -0.007 0.000 0.346 184 Y C 0.671 176.567 175.900 -0.007 0.000 0.997 184 Y CA -1.022 57.056 58.100 -0.036 0.000 1.025 184 Y CB 1.585 39.986 38.460 -0.098 0.000 1.263 184 Y HN 0.917 nan 8.280 nan 0.000 0.454 185 H N 3.644 122.285 119.070 -0.716 0.000 2.518 185 H HA 0.012 4.565 4.556 -0.005 0.000 0.289 185 H C 1.709 176.768 175.328 -0.448 0.000 1.051 185 H CA 1.666 57.459 56.048 -0.424 0.000 1.280 185 H CB 0.130 29.744 29.762 -0.247 0.000 1.380 185 H HN 0.748 nan 8.280 nan 0.000 0.566 186 A N -0.117 122.257 122.820 -0.744 0.000 2.084 186 A HA -0.233 4.083 4.320 -0.007 0.000 0.221 186 A C 2.572 180.070 177.584 -0.142 0.000 1.161 186 A CA 1.713 53.533 52.037 -0.362 0.000 0.653 186 A CB -0.910 17.914 19.000 -0.293 0.000 0.802 186 A HN 0.673 nan 8.150 nan 0.000 0.457 187 S N -1.184 114.450 115.700 -0.109 0.000 2.382 187 S HA -0.176 4.290 4.470 -0.007 0.000 0.228 187 S C 1.751 176.302 174.600 -0.082 0.000 1.027 187 S CA 1.380 59.564 58.200 -0.027 0.000 0.991 187 S CB -0.203 63.003 63.200 0.009 0.000 0.823 187 S HN 0.605 nan 8.310 nan 0.000 0.469 188 Q N 0.289 119.967 119.800 -0.204 0.000 2.402 188 Q HA 0.390 4.726 4.340 -0.007 0.000 0.231 188 Q C -0.005 175.818 176.000 -0.296 0.000 0.888 188 Q CA 0.694 56.371 55.803 -0.209 0.000 0.938 188 Q CB 0.342 28.993 28.738 -0.146 0.000 1.086 188 Q HN 0.439 nan 8.270 nan 0.000 0.543 189 K N 0.389 120.507 120.400 -0.471 0.000 2.482 189 K HA 0.432 4.748 4.320 -0.007 0.000 0.257 189 K C -0.736 175.743 176.600 -0.201 0.000 0.969 189 K CA -0.884 55.214 56.287 -0.315 0.000 0.842 189 K CB 2.667 34.952 32.500 -0.358 0.000 1.359 189 K HN -0.235 nan 8.250 nan 0.000 0.441 190 V N 1.984 121.846 119.914 -0.087 0.000 2.470 190 V HA 0.121 4.237 4.120 -0.007 0.000 0.276 190 V C -0.054 176.046 176.094 0.010 0.000 1.040 190 V CA -0.538 61.751 62.300 -0.019 0.000 1.008 190 V CB 0.970 32.799 31.823 0.010 0.000 0.990 190 V HN 0.352 nan 8.190 nan 0.000 0.477 191 V N 8.282 128.237 119.914 0.069 0.000 2.293 191 V HA 0.304 4.420 4.120 -0.007 0.000 0.275 191 V C -2.193 174.048 176.094 0.245 0.000 1.021 191 V CA -1.824 60.581 62.300 0.176 0.000 0.815 191 V CB 1.308 33.288 31.823 0.262 0.000 1.025 191 V HN 0.769 nan 8.190 nan 0.000 0.448 192 P HA 0.344 nan 4.420 nan 0.000 0.267 192 P C 1.037 178.487 177.300 0.251 0.000 1.205 192 P CA 1.058 64.261 63.100 0.172 0.000 0.765 192 P CB 0.912 32.679 31.700 0.111 0.000 0.828 193 G N 2.446 111.338 108.800 0.153 0.000 2.307 193 G HA2 -0.287 3.669 3.960 -0.007 0.000 0.210 193 G HA3 -0.287 3.669 3.960 -0.007 0.000 0.210 193 G C 0.053 174.850 174.900 -0.171 0.000 1.005 193 G CA -0.499 44.627 45.100 0.045 0.000 0.634 193 G HN 0.534 nan 8.290 nan 0.000 0.496 194 Y N 3.274 123.471 120.300 -0.172 0.000 2.603 194 Y HA 0.469 5.014 4.550 -0.007 0.000 0.341 194 Y C 1.310 177.168 175.900 -0.071 0.000 1.272 194 Y CA 0.323 58.316 58.100 -0.178 0.000 1.891 194 Y CB -0.355 38.164 38.460 0.099 0.000 1.910 194 Y HN 0.406 nan 8.280 nan 0.000 0.432 195 G N 0.395 109.094 108.800 -0.169 0.000 2.606 195 G HA2 0.428 4.384 3.960 -0.007 0.000 0.262 195 G HA3 0.428 4.384 3.960 -0.007 0.000 0.262 195 G C 0.743 175.555 174.900 -0.145 0.000 1.394 195 G CA -0.464 44.577 45.100 -0.098 0.000 1.044 195 G HN 0.870 nan 8.290 nan 0.000 0.553 196 G N -2.137 106.623 108.800 -0.065 0.000 2.166 196 G HA2 0.213 4.169 3.960 -0.007 0.000 0.260 196 G HA3 0.213 4.169 3.960 -0.007 0.000 0.260 196 G C 1.485 176.373 174.900 -0.019 0.000 0.986 196 G CA 1.237 46.308 45.100 -0.048 0.000 0.683 196 G HN 2.531 nan 8.290 nan 0.000 0.527 197 G N -1.566 107.250 108.800 0.028 0.000 2.143 197 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.249 197 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.249 197 G C 1.233 176.063 174.900 -0.117 0.000 0.981 197 G CA 1.143 46.261 45.100 0.030 0.000 0.665 197 G HN 0.646 nan 8.290 nan 0.000 0.528 198 M N 1.425 120.911 119.600 -0.190 0.000 2.159 198 M HA -0.076 4.400 4.480 -0.007 0.000 0.263 198 M C 2.894 179.210 176.300 0.027 0.000 1.063 198 M CA 2.288 57.428 55.300 -0.268 0.000 1.110 198 M CB -1.366 30.753 32.600 -0.801 0.000 1.374 198 M HN 0.734 nan 8.290 nan 0.000 0.411 199 S N 0.319 116.121 115.700 0.171 0.000 2.353 199 S HA -0.148 4.318 4.470 -0.007 0.000 0.222 199 S C 2.059 176.752 174.600 0.155 0.000 1.035 199 S CA 1.882 60.270 58.200 0.313 0.000 1.025 199 S CB -0.899 62.460 63.200 0.265 0.000 0.902 199 S HN 0.446 nan 8.310 nan 0.000 0.440 200 S N 3.189 118.948 115.700 0.098 0.000 2.359 200 S HA -0.104 4.362 4.470 -0.007 0.000 0.223 200 S C 2.370 176.952 174.600 -0.029 0.000 1.039 200 S CA 1.360 59.586 58.200 0.044 0.000 1.042 200 S CB -1.196 62.015 63.200 0.018 0.000 0.915 200 S HN 0.847 nan 8.310 nan 0.000 0.439 201 A N 1.985 124.758 122.820 -0.078 0.000 1.902 201 A HA -0.142 4.174 4.320 -0.007 0.000 0.217 201 A C 2.094 179.682 177.584 0.005 0.000 1.181 201 A CA 1.419 53.415 52.037 -0.068 0.000 0.623 201 A CB -0.383 18.566 19.000 -0.086 0.000 0.818 201 A HN 0.247 nan 8.150 nan 0.000 0.443 202 K N 0.034 120.479 120.400 0.075 0.000 2.097 202 K HA 0.050 4.366 4.320 -0.007 0.000 0.205 202 K C 2.195 178.824 176.600 0.049 0.000 1.050 202 K CA 1.274 57.618 56.287 0.094 0.000 0.938 202 K CB -0.991 31.626 32.500 0.195 0.000 0.718 202 K HN 0.453 nan 8.250 nan 0.000 0.442 203 A N 1.481 124.330 122.820 0.049 0.000 1.902 203 A HA -0.100 4.216 4.320 -0.007 0.000 0.217 203 A C 2.424 180.019 177.584 0.017 0.000 1.181 203 A CA 2.165 54.221 52.037 0.031 0.000 0.623 203 A CB -0.679 18.345 19.000 0.039 0.000 0.818 203 A HN 0.281 nan 8.150 nan 0.000 0.443 204 A N -0.560 122.266 122.820 0.010 0.000 1.877 204 A HA -0.057 4.259 4.320 -0.007 0.000 0.216 204 A C 2.146 179.726 177.584 -0.007 0.000 1.186 204 A CA 1.753 53.792 52.037 0.004 0.000 0.620 204 A CB -0.679 18.316 19.000 -0.008 0.000 0.822 204 A HN 0.655 nan 8.150 nan 0.000 0.443 205 L N 0.055 121.266 121.223 -0.021 0.000 2.042 205 L HA -0.184 4.152 4.340 -0.007 0.000 0.210 205 L C 2.236 179.079 176.870 -0.044 0.000 1.076 205 L CA 2.487 57.296 54.840 -0.052 0.000 0.749 205 L CB -0.534 41.490 42.059 -0.058 0.000 0.893 205 L HN 0.540 nan 8.230 nan 0.000 0.432 206 E N -1.584 118.602 120.200 -0.023 0.000 2.072 206 E HA -0.178 4.168 4.350 -0.007 0.000 0.190 206 E C 2.253 178.848 176.600 -0.009 0.000 0.982 206 E CA 1.115 57.504 56.400 -0.019 0.000 0.803 206 E CB -0.175 29.520 29.700 -0.008 0.000 0.755 206 E HN 0.485 nan 8.360 nan 0.000 0.453 207 S N 0.848 116.548 115.700 -0.000 0.000 2.348 207 S HA -0.184 4.282 4.470 -0.007 0.000 0.221 207 S C 1.508 176.113 174.600 0.007 0.000 1.033 207 S CA 1.576 59.779 58.200 0.006 0.000 1.010 207 S CB -0.270 62.938 63.200 0.013 0.000 0.891 207 S HN 0.161 nan 8.310 nan 0.000 0.442 208 D N 0.593 120.996 120.400 0.004 0.000 2.182 208 D HA -0.059 4.577 4.640 -0.007 0.000 0.201 208 D C 2.010 178.312 176.300 0.003 0.000 0.986 208 D CA 1.276 55.282 54.000 0.010 0.000 0.847 208 D CB -0.919 39.876 40.800 -0.008 0.000 0.942 208 D HN 0.394 nan 8.370 nan 0.000 0.467 209 T N 0.750 115.293 114.554 -0.018 0.000 2.720 209 T HA -0.137 4.209 4.350 -0.007 0.000 0.268 209 T C 1.993 176.693 174.700 0.000 0.000 1.037 209 T CA 0.994 63.081 62.100 -0.021 0.000 1.144 209 T CB 0.033 68.879 68.868 -0.037 0.000 0.864 209 T HN 0.191 nan 8.240 nan 0.000 0.444 210 R N 0.221 120.724 120.500 0.004 0.000 2.073 210 R HA -0.029 4.307 4.340 -0.007 0.000 0.234 210 R C 2.540 178.853 176.300 0.022 0.000 1.134 210 R CA 1.121 57.227 56.100 0.009 0.000 0.952 210 R CB -0.735 29.564 30.300 -0.001 0.000 0.850 210 R HN 0.243 nan 8.270 nan 0.000 0.433 211 V N 1.674 121.606 119.914 0.029 0.000 2.343 211 V HA -0.216 3.900 4.120 -0.007 0.000 0.247 211 V C 2.347 178.502 176.094 0.101 0.000 1.051 211 V CA 1.606 63.934 62.300 0.047 0.000 1.036 211 V CB -0.450 31.428 31.823 0.092 0.000 0.654 211 V HN 0.267 nan 8.190 nan 0.000 0.451 212 L N 0.184 121.475 121.223 0.114 0.000 2.017 212 L HA -0.163 4.173 4.340 -0.007 0.000 0.208 212 L C 2.783 179.704 176.870 0.085 0.000 1.073 212 L CA 1.593 56.510 54.840 0.128 0.000 0.745 212 L CB -0.877 41.218 42.059 0.060 0.000 0.894 212 L HN 0.355 nan 8.230 nan 0.000 0.432 213 A N -0.525 122.325 122.820 0.050 0.000 1.948 213 A HA -0.312 4.004 4.320 -0.007 0.000 0.220 213 A C 2.189 179.794 177.584 0.035 0.000 1.177 213 A CA 2.009 54.067 52.037 0.036 0.000 0.636 213 A CB -0.952 18.064 19.000 0.027 0.000 0.815 213 A HN 0.545 nan 8.150 nan 0.000 0.449 214 Y N -0.041 120.201 120.300 -0.097 0.000 2.109 214 Y HA -0.264 4.282 4.550 -0.006 0.000 0.285 214 Y C 2.423 178.243 175.900 -0.133 0.000 1.131 214 Y CA 2.403 60.408 58.100 -0.159 0.000 1.121 214 Y CB -0.586 37.711 38.460 -0.273 0.000 0.987 214 Y HN 0.513 nan 8.280 nan 0.000 0.495 215 H N -0.058 118.899 119.070 -0.189 0.000 2.353 215 H HA -0.155 4.397 4.556 -0.007 0.000 0.300 215 H C 2.247 177.484 175.328 -0.152 0.000 1.090 215 H CA 1.995 57.885 56.048 -0.264 0.000 1.327 215 H CB -0.286 29.468 29.762 -0.014 0.000 1.383 215 H HN 0.328 nan 8.280 nan 0.000 0.508 216 L N -0.214 121.073 121.223 0.108 0.000 2.056 216 L HA -0.103 4.233 4.340 -0.007 0.000 0.207 216 L C 2.792 179.712 176.870 0.084 0.000 1.078 216 L CA 1.029 55.981 54.840 0.186 0.000 0.749 216 L CB -0.618 41.519 42.059 0.129 0.000 0.901 216 L HN 0.425 nan 8.230 nan 0.000 0.433 217 G N -0.387 108.398 108.800 -0.024 0.000 2.433 217 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.216 217 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.216 217 G C 1.731 176.564 174.900 -0.113 0.000 1.186 217 G CA 0.237 45.306 45.100 -0.051 0.000 0.779 217 G HN 0.134 nan 8.290 nan 0.000 0.543 218 R N 0.537 120.893 120.500 -0.239 0.000 2.090 218 R HA 0.060 4.396 4.340 -0.007 0.000 0.228 218 R C 2.168 178.310 176.300 -0.263 0.000 1.110 218 R CA 0.750 56.690 56.100 -0.267 0.000 0.973 218 R CB -0.625 29.411 30.300 -0.440 0.000 0.869 218 R HN 0.388 nan 8.270 nan 0.000 0.440 219 N N -0.464 118.029 118.700 -0.345 0.000 2.336 219 N HA -0.053 4.683 4.740 -0.007 0.000 0.177 219 N C 0.696 175.788 175.510 -0.697 0.000 1.018 219 N CA 0.992 53.684 53.050 -0.597 0.000 0.878 219 N CB 0.191 38.139 38.487 -0.898 0.000 0.997 219 N HN 0.260 nan 8.380 nan 0.000 0.433 220 Y N -0.113 120.154 120.300 -0.055 0.000 2.563 220 Y HA 0.278 4.824 4.550 -0.007 0.000 0.250 220 Y C -0.155 175.725 175.900 -0.034 0.000 1.126 220 Y CA -0.775 57.303 58.100 -0.037 0.000 1.231 220 Y CB -0.361 38.083 38.460 -0.028 0.000 1.288 220 Y HN -0.103 nan 8.280 nan 0.000 0.537 221 N N 0.945 119.679 118.700 0.055 0.000 2.716 221 N HA -0.225 4.511 4.740 -0.007 0.000 0.250 221 N C -0.871 174.669 175.510 0.049 0.000 1.033 221 N CA 0.484 53.552 53.050 0.031 0.000 0.727 221 N CB -1.176 37.321 38.487 0.016 0.000 0.950 221 N HN 0.329 nan 8.380 nan 0.000 0.541 222 I N 0.529 121.145 120.570 0.076 0.000 2.460 222 I HA 0.317 4.483 4.170 -0.007 0.000 0.298 222 I C 0.572 176.703 176.117 0.023 0.000 0.989 222 I CA -0.647 60.683 61.300 0.050 0.000 1.173 222 I CB 1.241 39.277 38.000 0.060 0.000 1.338 222 I HN 0.046 nan 8.210 nan 0.000 0.456 223 R N 6.128 126.628 120.500 -0.001 0.000 2.540 223 R HA 0.743 5.079 4.340 -0.007 0.000 0.287 223 R C -0.894 175.394 176.300 -0.021 0.000 0.980 223 R CA -0.808 55.283 56.100 -0.015 0.000 0.966 223 R CB 2.263 32.542 30.300 -0.035 0.000 1.106 223 R HN 0.541 nan 8.270 nan 0.000 0.480 224 I N 1.455 122.014 120.570 -0.020 0.000 2.607 224 I HA 0.377 4.543 4.170 -0.007 0.000 0.290 224 I C -1.481 174.618 176.117 -0.031 0.000 1.129 224 I CA -0.601 60.682 61.300 -0.028 0.000 1.042 224 I CB 1.844 39.831 38.000 -0.022 0.000 1.242 224 I HN 0.660 nan 8.210 nan 0.000 0.421 225 N N 3.491 122.166 118.700 -0.042 0.000 2.571 225 N HA 0.439 5.175 4.740 -0.007 0.000 0.273 225 N C -1.489 173.989 175.510 -0.054 0.000 1.340 225 N CA -0.525 52.501 53.050 -0.040 0.000 0.789 225 N CB 2.441 40.907 38.487 -0.035 0.000 1.514 225 N HN 0.479 nan 8.380 nan 0.000 0.499 226 T N 0.400 114.917 114.554 -0.061 0.000 2.876 226 T HA 0.597 4.943 4.350 -0.007 0.000 0.289 226 T C -0.750 173.887 174.700 -0.105 0.000 1.014 226 T CA -0.534 61.517 62.100 -0.081 0.000 0.986 226 T CB 0.561 69.377 68.868 -0.086 0.000 1.021 226 T HN 0.271 nan 8.240 nan 0.000 0.458 227 I N 3.635 124.133 120.570 -0.121 0.000 2.315 227 I HA 0.281 4.447 4.170 -0.007 0.000 0.291 227 I C 0.571 176.555 176.117 -0.221 0.000 1.006 227 I CA -0.489 60.714 61.300 -0.161 0.000 1.265 227 I CB 1.669 39.578 38.000 -0.151 0.000 1.387 227 I HN 0.489 nan 8.210 nan 0.000 0.475 228 S N 6.090 121.578 115.700 -0.352 0.000 2.485 228 S HA 0.510 4.976 4.470 -0.007 0.000 0.312 228 S C 0.181 174.635 174.600 -0.242 0.000 1.102 228 S CA -0.671 57.276 58.200 -0.422 0.000 1.066 228 S CB -0.031 62.533 63.200 -1.061 0.000 1.102 228 S HN 0.648 nan 8.310 nan 0.000 0.519 229 A N 4.213 126.958 122.820 -0.124 0.000 2.340 229 A HA 0.704 5.020 4.320 -0.007 0.000 0.268 229 A C 0.970 178.643 177.584 0.149 0.000 1.100 229 A CA -0.204 51.774 52.037 -0.098 0.000 0.803 229 A CB 0.184 18.927 19.000 -0.428 0.000 1.043 229 A HN 0.866 nan 8.150 nan 0.000 0.488 230 G N 0.797 109.696 108.800 0.166 0.000 2.631 230 G HA2 0.479 4.435 3.960 -0.007 0.000 0.271 230 G HA3 0.479 4.435 3.960 -0.007 0.000 0.271 230 G C -2.438 172.629 174.900 0.279 0.000 1.302 230 G CA -0.961 44.282 45.100 0.239 0.000 1.002 230 G HN 0.616 nan 8.290 nan 0.000 0.519 231 P HA 0.329 nan 4.420 nan 0.000 0.280 231 P C -1.003 176.342 177.300 0.076 0.000 1.244 231 P CA -0.291 62.870 63.100 0.101 0.000 0.784 231 P CB 1.666 33.378 31.700 0.021 0.000 0.913 232 L N 2.742 123.960 121.223 -0.009 0.000 2.408 232 L HA 0.496 4.832 4.340 -0.007 0.000 0.268 232 L C 0.099 176.894 176.870 -0.125 0.000 0.986 232 L CA -0.956 53.791 54.840 -0.155 0.000 0.820 232 L CB 2.153 43.866 42.059 -0.577 0.000 1.303 232 L HN 0.064 nan 8.230 nan 0.000 0.411 233 K N 2.737 123.081 120.400 -0.094 0.000 2.243 233 K HA 0.309 4.625 4.320 -0.007 0.000 0.232 233 K C -0.474 176.080 176.600 -0.077 0.000 1.237 233 K CA 0.081 56.336 56.287 -0.054 0.000 1.161 233 K CB -0.603 31.879 32.500 -0.030 0.000 1.505 233 K HN 0.691 nan 8.250 nan 0.000 0.271 234 S N 0.702 116.349 115.700 -0.089 0.000 2.730 234 S HA 0.322 4.788 4.470 -0.007 0.000 0.284 234 S C 1.191 175.767 174.600 -0.040 0.000 1.153 234 S CA -0.880 57.264 58.200 -0.092 0.000 0.995 234 S CB 1.519 64.645 63.200 -0.124 0.000 1.058 234 S HN 0.593 nan 8.310 nan 0.000 0.552 235 R N 0.084 120.563 120.500 -0.033 0.000 2.081 235 R HA -0.094 4.242 4.340 -0.007 0.000 0.235 235 R C 2.235 178.540 176.300 0.008 0.000 1.131 235 R CA 1.542 57.641 56.100 -0.003 0.000 0.960 235 R CB -1.067 29.237 30.300 0.007 0.000 0.856 235 R HN 0.811 nan 8.270 nan 0.000 0.436 236 A N 0.617 123.435 122.820 -0.004 0.000 1.898 236 A HA -0.052 4.264 4.320 -0.007 0.000 0.216 236 A C 2.354 179.949 177.584 0.019 0.000 1.181 236 A CA 1.530 53.565 52.037 -0.003 0.000 0.620 236 A CB -0.738 18.249 19.000 -0.023 0.000 0.819 236 A HN 0.543 nan 8.150 nan 0.000 0.442 237 A N -0.086 122.754 122.820 0.034 0.000 1.902 237 A HA -0.105 4.211 4.320 -0.007 0.000 0.217 237 A C 2.420 180.072 177.584 0.113 0.000 1.181 237 A CA 2.500 54.593 52.037 0.092 0.000 0.623 237 A CB -1.439 17.603 19.000 0.070 0.000 0.818 237 A HN 0.730 nan 8.150 nan 0.000 0.443 238 T N -1.922 112.674 114.554 0.069 0.000 2.833 238 T HA 0.070 4.416 4.350 -0.007 0.000 0.269 238 T C 1.827 176.568 174.700 0.069 0.000 1.054 238 T CA 1.454 63.597 62.100 0.072 0.000 1.135 238 T CB -0.478 68.417 68.868 0.045 0.000 0.869 238 T HN 0.556 nan 8.240 nan 0.000 0.466 239 A N 0.826 123.676 122.820 0.049 0.000 2.119 239 A HA 0.286 4.602 4.320 -0.007 0.000 0.216 239 A C 2.236 179.833 177.584 0.022 0.000 1.152 239 A CA 0.362 52.420 52.037 0.035 0.000 0.708 239 A CB -0.778 18.238 19.000 0.028 0.000 0.805 239 A HN 0.572 nan 8.150 nan 0.000 0.460 240 I N -0.438 120.145 120.570 0.023 0.000 2.099 240 I HA -0.214 3.952 4.170 -0.007 0.000 0.239 240 I C 1.411 177.533 176.117 0.008 0.000 1.066 240 I CA 1.344 62.627 61.300 -0.028 0.000 1.324 240 I CB -0.255 37.699 38.000 -0.075 0.000 1.037 240 I HN 0.446 nan 8.210 nan 0.000 0.401 284 T N -1.152 113.565 114.554 0.270 0.000 2.881 284 T HA 0.287 4.633 4.350 -0.007 0.000 0.278 284 T C 0.713 175.597 174.700 0.307 0.000 0.982 284 T CA -0.468 61.778 62.100 0.244 0.000 0.989 284 T CB 0.918 69.900 68.868 0.189 0.000 1.058 284 T HN 0.530 nan 8.240 nan 0.000 0.529 285 F N 0.705 120.752 119.950 0.161 0.000 2.095 285 F HA -0.050 4.473 4.527 -0.006 0.000 0.298 285 F C 1.892 177.806 175.800 0.190 0.000 1.104 285 F CA 1.397 59.503 58.000 0.177 0.000 1.232 285 F CB -0.439 38.642 39.000 0.136 0.000 0.987 285 F HN 0.522 nan 8.300 nan 0.000 0.475 286 I N 0.678 121.327 120.570 0.132 0.000 2.286 286 I HA -0.196 3.970 4.170 -0.007 0.000 0.245 286 I C 1.881 178.005 176.117 0.011 0.000 1.104 286 I CA 1.521 62.817 61.300 -0.005 0.000 1.397 286 I CB -0.870 37.194 38.000 0.107 0.000 1.072 286 I HN 0.063 nan 8.210 nan 0.000 0.417 287 D N -0.610 119.860 120.400 0.117 0.000 2.117 287 D HA -0.267 4.369 4.640 -0.007 0.000 0.197 287 D C 2.041 178.485 176.300 0.240 0.000 0.987 287 D CA 1.555 55.655 54.000 0.166 0.000 0.829 287 D CB -0.501 40.420 40.800 0.202 0.000 0.961 287 D HN 0.500 nan 8.370 nan 0.000 0.460 288 Y N 1.362 121.743 120.300 0.135 0.000 2.145 288 Y HA -0.223 4.323 4.550 -0.006 0.000 0.286 288 Y C 2.348 178.223 175.900 -0.042 0.000 1.145 288 Y CA 1.894 59.990 58.100 -0.006 0.000 1.148 288 Y CB -0.093 38.270 38.460 -0.161 0.000 0.981 288 Y HN -0.041 nan 8.280 nan 0.000 0.507 289 A N 0.495 123.173 122.820 -0.237 0.000 1.908 289 A HA -0.212 4.104 4.320 -0.007 0.000 0.218 289 A C 2.193 179.696 177.584 -0.136 0.000 1.181 289 A CA 2.108 53.966 52.037 -0.299 0.000 0.627 289 A CB -1.136 17.622 19.000 -0.404 0.000 0.818 289 A HN 0.611 nan 8.150 nan 0.000 0.445 290 I N -0.855 119.670 120.570 -0.075 0.000 2.202 290 I HA -0.247 3.919 4.170 -0.007 0.000 0.242 290 I C 2.566 178.672 176.117 -0.019 0.000 1.091 290 I CA 1.714 63.002 61.300 -0.020 0.000 1.368 290 I CB -0.367 37.633 38.000 0.001 0.000 1.058 290 I HN 0.529 nan 8.210 nan 0.000 0.410 291 E N 0.494 120.688 120.200 -0.009 0.000 2.070 291 E HA -0.321 4.025 4.350 -0.007 0.000 0.197 291 E C 2.281 178.837 176.600 -0.072 0.000 1.004 291 E CA 1.830 58.226 56.400 -0.006 0.000 0.805 291 E CB -0.230 29.534 29.700 0.107 0.000 0.744 291 E HN 0.496 nan 8.360 nan 0.000 0.451 292 Y N 0.625 120.773 120.300 -0.254 0.000 2.163 292 Y HA -0.206 4.341 4.550 -0.005 0.000 0.288 292 Y C 2.752 178.637 175.900 -0.024 0.000 1.136 292 Y CA 1.917 59.924 58.100 -0.156 0.000 1.147 292 Y CB -0.514 37.718 38.460 -0.380 0.000 0.987 292 Y HN 0.058 nan 8.280 nan 0.000 0.509 293 S N -0.087 115.675 115.700 0.103 0.000 2.359 293 S HA -0.249 4.217 4.470 -0.007 0.000 0.224 293 S C 1.843 176.428 174.600 -0.024 0.000 1.035 293 S CA 1.987 60.232 58.200 0.074 0.000 1.018 293 S CB -0.388 62.858 63.200 0.076 0.000 0.876 293 S HN 0.673 nan 8.310 nan 0.000 0.448 294 E N 0.173 120.337 120.200 -0.061 0.000 2.208 294 E HA -0.069 4.277 4.350 -0.007 0.000 0.193 294 E C 2.149 178.648 176.600 -0.169 0.000 0.988 294 E CA 0.716 57.065 56.400 -0.084 0.000 0.828 294 E CB -0.051 29.614 29.700 -0.059 0.000 0.763 294 E HN 0.505 nan 8.360 nan 0.000 0.478 295 K N -0.050 120.170 120.400 -0.301 0.000 2.137 295 K HA -0.067 4.249 4.320 -0.007 0.000 0.202 295 K C 1.041 177.266 176.600 -0.626 0.000 1.052 295 K CA 0.978 56.941 56.287 -0.540 0.000 0.961 295 K CB 0.218 32.215 32.500 -0.837 0.000 0.741 295 K HN 0.143 nan 8.250 nan 0.000 0.452 296 Y N -0.212 119.891 120.300 -0.328 0.000 2.430 296 Y HA 0.362 4.908 4.550 -0.006 0.000 0.248 296 Y C 0.487 176.288 175.900 -0.165 0.000 1.108 296 Y CA -0.623 57.283 58.100 -0.323 0.000 1.264 296 Y CB 0.812 38.876 38.460 -0.661 0.000 1.172 296 Y HN -0.010 nan 8.280 nan 0.000 0.520 297 A N 1.462 124.284 122.820 0.004 0.000 2.462 297 A HA 0.126 4.442 4.320 -0.007 0.000 0.243 297 A C -1.505 176.080 177.584 0.002 0.000 1.076 297 A CA -1.048 50.998 52.037 0.015 0.000 0.773 297 A CB -0.018 18.989 19.000 0.012 0.000 1.010 297 A HN 0.108 nan 8.150 nan 0.000 0.493 298 P HA -0.127 nan 4.420 nan 0.000 0.216 298 P C -0.106 177.191 177.300 -0.006 0.000 1.154 298 P CA 1.215 64.314 63.100 -0.002 0.000 0.865 298 P CB -0.044 31.651 31.700 -0.009 0.000 0.789 299 L N -0.370 120.849 121.223 -0.007 0.000 2.265 299 L HA 0.307 4.643 4.340 -0.007 0.000 0.289 299 L C 0.580 177.442 176.870 -0.014 0.000 1.033 299 L CA -0.562 54.273 54.840 -0.009 0.000 0.814 299 L CB 1.167 43.223 42.059 -0.005 0.000 1.203 299 L HN -0.232 nan 8.230 nan 0.000 0.423 300 R N 4.762 125.248 120.500 -0.022 0.000 2.230 300 R HA 0.305 4.641 4.340 -0.007 0.000 0.337 300 R C -0.718 175.568 176.300 -0.023 0.000 1.063 300 R CA -0.269 55.811 56.100 -0.034 0.000 0.935 300 R CB 0.753 31.022 30.300 -0.052 0.000 1.121 300 R HN 0.635 nan 8.270 nan 0.000 0.486 301 Q N 1.117 120.908 119.800 -0.015 0.000 2.527 301 Q HA 0.239 4.575 4.340 -0.007 0.000 0.280 301 Q C -1.500 174.502 176.000 0.003 0.000 0.977 301 Q CA -1.205 54.594 55.803 -0.005 0.000 0.837 301 Q CB 1.516 30.255 28.738 0.000 0.000 1.454 301 Q HN 0.200 nan 8.270 nan 0.000 0.387 302 K N 1.560 121.963 120.400 0.006 0.000 2.412 302 K HA 0.198 4.514 4.320 -0.007 0.000 0.281 302 K C -0.820 175.797 176.600 0.029 0.000 1.027 302 K CA -0.462 55.833 56.287 0.013 0.000 0.989 302 K CB 0.520 33.027 32.500 0.011 0.000 0.935 302 K HN 0.609 nan 8.250 nan 0.000 0.475 303 L N 6.560 127.808 121.223 0.042 0.000 2.281 303 L HA 0.294 4.630 4.340 -0.007 0.000 0.285 303 L C -1.126 175.792 176.870 0.079 0.000 1.074 303 L CA 0.117 55.001 54.840 0.073 0.000 0.817 303 L CB 0.511 42.630 42.059 0.100 0.000 1.168 303 L HN 0.574 nan 8.230 nan 0.000 0.434 304 L N 3.688 124.968 121.223 0.094 0.000 2.334 304 L HA 0.460 4.796 4.340 -0.007 0.000 0.272 304 L C 1.449 178.417 176.870 0.163 0.000 1.020 304 L CA -0.310 54.583 54.840 0.088 0.000 0.812 304 L CB 1.788 43.889 42.059 0.070 0.000 1.264 304 L HN 0.772 nan 8.230 nan 0.000 0.439 305 S N -1.401 114.373 115.700 0.124 0.000 2.399 305 S HA -0.184 4.282 4.470 -0.007 0.000 0.231 305 S C 1.638 176.371 174.600 0.221 0.000 1.022 305 S CA 1.447 59.783 58.200 0.227 0.000 0.983 305 S CB -0.755 62.499 63.200 0.090 0.000 0.803 305 S HN 0.887 nan 8.310 nan 0.000 0.480 306 T N -0.735 113.898 114.554 0.132 0.000 3.035 306 T HA -0.023 4.323 4.350 -0.007 0.000 0.268 306 T C 1.222 175.966 174.700 0.074 0.000 1.109 306 T CA 1.030 63.181 62.100 0.085 0.000 1.119 306 T CB -0.444 68.460 68.868 0.061 0.000 0.900 306 T HN 0.281 nan 8.240 nan 0.000 0.503 307 D N 1.370 121.826 120.400 0.092 0.000 2.117 307 D HA 0.030 4.666 4.640 -0.007 0.000 0.198 307 D C 1.900 178.226 176.300 0.044 0.000 0.982 307 D CA 0.719 54.758 54.000 0.064 0.000 0.828 307 D CB -0.202 40.642 40.800 0.073 0.000 0.967 307 D HN 0.354 nan 8.370 nan 0.000 0.464 308 I N 1.242 121.846 120.570 0.057 0.000 2.252 308 I HA -0.095 4.071 4.170 -0.007 0.000 0.245 308 I C 2.549 178.659 176.117 -0.010 0.000 1.102 308 I CA 1.043 62.318 61.300 -0.042 0.000 1.385 308 I CB -0.792 37.055 38.000 -0.255 0.000 1.064 308 I HN -0.017 nan 8.210 nan 0.000 0.414 309 G N -1.066 107.758 108.800 0.040 0.000 2.440 309 G HA2 -0.306 3.650 3.960 -0.007 0.000 0.218 309 G HA3 -0.306 3.650 3.960 -0.007 0.000 0.218 309 G C 1.871 176.782 174.900 0.018 0.000 1.154 309 G CA 1.156 46.269 45.100 0.021 0.000 0.767 309 G HN 0.400 nan 8.290 nan 0.000 0.552 310 S N -0.595 115.121 115.700 0.026 0.000 2.368 310 S HA -0.099 4.367 4.470 -0.007 0.000 0.225 310 S C 2.528 177.163 174.600 0.059 0.000 1.030 310 S CA 1.445 59.664 58.200 0.033 0.000 0.999 310 S CB -0.213 62.998 63.200 0.019 0.000 0.844 310 S HN 0.159 nan 8.310 nan 0.000 0.459 311 V N 1.876 121.819 119.914 0.047 0.000 2.323 311 V HA -0.066 4.050 4.120 -0.007 0.000 0.244 311 V C 2.773 178.943 176.094 0.128 0.000 1.041 311 V CA 1.568 63.922 62.300 0.091 0.000 1.025 311 V CB -1.347 30.498 31.823 0.037 0.000 0.656 311 V HN 0.561 nan 8.190 nan 0.000 0.451 312 A N -0.219 122.627 122.820 0.044 0.000 1.908 312 A HA -0.282 4.034 4.320 -0.007 0.000 0.218 312 A C 2.578 180.174 177.584 0.019 0.000 1.181 312 A CA 2.441 54.484 52.037 0.010 0.000 0.627 312 A CB -0.898 18.086 19.000 -0.026 0.000 0.818 312 A HN 0.496 nan 8.150 nan 0.000 0.445 313 S N -1.440 114.285 115.700 0.041 0.000 2.359 313 S HA -0.207 4.259 4.470 -0.007 0.000 0.224 313 S C 1.807 176.447 174.600 0.067 0.000 1.035 313 S CA 1.741 59.965 58.200 0.039 0.000 1.018 313 S CB -0.573 62.654 63.200 0.045 0.000 0.876 313 S HN 0.640 nan 8.310 nan 0.000 0.448 314 F N 1.728 121.665 119.950 -0.022 0.000 2.069 314 F HA -0.066 4.457 4.527 -0.007 0.000 0.298 314 F C 1.918 177.707 175.800 -0.017 0.000 1.113 314 F CA 1.772 59.762 58.000 -0.017 0.000 1.214 314 F CB -0.305 38.685 39.000 -0.015 0.000 0.978 314 F HN 0.203 nan 8.300 nan 0.000 0.474 315 L N 0.044 121.151 121.223 -0.194 0.000 2.141 315 L HA -0.184 4.152 4.340 -0.007 0.000 0.209 315 L C 2.218 178.949 176.870 -0.232 0.000 1.094 315 L CA 0.822 55.484 54.840 -0.297 0.000 0.763 315 L CB -0.525 41.491 42.059 -0.072 0.000 0.908 315 L HN 0.273 nan 8.230 nan 0.000 0.437 316 L N -0.816 120.322 121.223 -0.142 0.000 2.478 316 L HA -0.018 4.318 4.340 -0.007 0.000 0.223 316 L C 1.497 178.299 176.870 -0.113 0.000 1.140 316 L CA -0.057 54.720 54.840 -0.104 0.000 0.842 316 L CB -0.224 41.798 42.059 -0.062 0.000 0.953 316 L HN 0.289 nan 8.230 nan 0.000 0.452 317 S N -1.140 114.463 115.700 -0.161 0.000 2.730 317 S HA 0.284 4.750 4.470 -0.007 0.000 0.284 317 S C 0.993 175.495 174.600 -0.163 0.000 1.153 317 S CA -0.769 57.354 58.200 -0.128 0.000 0.995 317 S CB 1.264 64.411 63.200 -0.088 0.000 1.058 317 S HN 0.091 nan 8.310 nan 0.000 0.552 318 R N 0.108 120.548 120.500 -0.099 0.000 2.236 318 R HA 0.058 4.394 4.340 -0.007 0.000 0.208 318 R C 1.269 177.514 176.300 -0.092 0.000 1.036 318 R CA 0.523 56.573 56.100 -0.084 0.000 1.001 318 R CB -0.196 30.079 30.300 -0.041 0.000 0.896 318 R HN 0.608 nan 8.270 nan 0.000 0.464 319 E N 0.486 120.630 120.200 -0.094 0.000 2.267 319 E HA -0.130 4.216 4.350 -0.007 0.000 0.197 319 E C 1.268 177.789 176.600 -0.131 0.000 0.998 319 E CA 1.415 57.797 56.400 -0.029 0.000 0.830 319 E CB -0.006 29.778 29.700 0.140 0.000 0.751 319 E HN 0.301 nan 8.360 nan 0.000 0.491 320 S N -0.441 115.029 115.700 -0.383 0.000 2.664 320 S HA 0.148 4.614 4.470 -0.007 0.000 0.245 320 S C 1.256 175.725 174.600 -0.217 0.000 1.019 320 S CA -0.570 57.348 58.200 -0.471 0.000 0.996 320 S CB 0.117 62.658 63.200 -1.098 0.000 0.878 320 S HN 0.230 nan 8.310 nan 0.000 0.493 321 R N 0.501 120.924 120.500 -0.129 0.000 2.237 321 R HA 0.237 4.573 4.340 -0.007 0.000 0.219 321 R C 1.615 177.888 176.300 -0.046 0.000 1.080 321 R CA 1.188 57.240 56.100 -0.079 0.000 0.995 321 R CB -0.581 29.688 30.300 -0.053 0.000 0.875 321 R HN 0.395 nan 8.270 nan 0.000 0.462 322 A N 1.303 124.106 122.820 -0.029 0.000 2.251 322 A HA 0.279 4.595 4.320 -0.007 0.000 0.209 322 A C 0.663 178.245 177.584 -0.003 0.000 1.187 322 A CA -0.185 51.847 52.037 -0.007 0.000 0.823 322 A CB 0.045 19.050 19.000 0.009 0.000 0.846 322 A HN 0.244 nan 8.150 nan 0.000 0.486 323 I N 0.316 120.875 120.570 -0.019 0.000 2.312 323 I HA 0.396 4.562 4.170 -0.007 0.000 0.290 323 I C 0.066 176.169 176.117 -0.023 0.000 1.008 323 I CA -0.107 61.188 61.300 -0.008 0.000 1.226 323 I CB 1.564 39.566 38.000 0.004 0.000 1.371 323 I HN 0.021 nan 8.210 nan 0.000 0.468 324 T N 3.236 117.785 114.554 -0.007 0.000 2.853 324 T HA 0.548 4.894 4.350 -0.007 0.000 0.311 324 T C 0.496 175.197 174.700 0.002 0.000 1.307 324 T CA 0.345 62.440 62.100 -0.009 0.000 1.019 324 T CB 1.623 70.486 68.868 -0.008 0.000 1.264 324 T HN 0.946 nan 8.240 nan 0.000 0.497 325 G N 2.159 110.959 108.800 -0.000 0.000 2.166 325 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.260 325 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.260 325 G C -0.021 174.880 174.900 0.002 0.000 0.986 325 G CA 0.420 45.522 45.100 0.004 0.000 0.683 325 G HN 0.692 nan 8.290 nan 0.000 0.527 326 Q N -0.009 119.791 119.800 0.000 0.000 2.226 326 Q HA 0.594 4.930 4.340 -0.007 0.000 0.256 326 Q C -0.142 175.853 176.000 -0.008 0.000 0.962 326 Q CA -0.163 55.645 55.803 0.008 0.000 0.887 326 Q CB 1.458 30.210 28.738 0.022 0.000 1.282 326 Q HN 0.171 nan 8.270 nan 0.000 0.449 327 T N 2.530 117.083 114.554 -0.000 0.000 2.801 327 T HA 0.419 4.765 4.350 -0.007 0.000 0.306 327 T C 0.089 174.771 174.700 -0.029 0.000 1.020 327 T CA -0.453 61.616 62.100 -0.050 0.000 0.948 327 T CB 0.148 68.985 68.868 -0.051 0.000 0.962 327 T HN 0.229 nan 8.240 nan 0.000 0.465 328 I N 3.701 124.230 120.570 -0.068 0.000 2.321 328 I HA 0.285 4.451 4.170 -0.007 0.000 0.291 328 I C -0.212 175.848 176.117 -0.094 0.000 0.998 328 I CA -1.159 60.139 61.300 -0.003 0.000 1.227 328 I CB 0.523 38.537 38.000 0.023 0.000 1.368 328 I HN 0.595 nan 8.210 nan 0.000 0.466 329 Y N 5.064 125.346 120.300 -0.030 0.000 2.404 329 Y HA 0.290 4.836 4.550 -0.007 0.000 0.344 329 Y C 0.442 176.316 175.900 -0.044 0.000 0.995 329 Y CA -0.219 57.852 58.100 -0.048 0.000 1.201 329 Y CB 1.191 39.605 38.460 -0.077 0.000 1.151 329 Y HN 0.237 nan 8.280 nan 0.000 0.517 330 V N 4.347 124.279 119.914 0.029 0.000 2.276 330 V HA 0.217 4.333 4.120 -0.007 0.000 0.268 330 V C -0.579 175.540 176.094 0.042 0.000 1.032 330 V CA -0.550 61.760 62.300 0.016 0.000 0.810 330 V CB 0.580 32.377 31.823 -0.042 0.000 1.060 330 V HN 0.886 nan 8.190 nan 0.000 0.446 331 D N 1.629 122.075 120.400 0.077 0.000 2.704 331 D HA 0.053 4.689 4.640 -0.007 0.000 0.291 331 D C 0.372 176.710 176.300 0.063 0.000 1.610 331 D CA -0.487 53.568 54.000 0.093 0.000 0.807 331 D CB -0.382 40.498 40.800 0.134 0.000 1.233 331 D HN 0.253 nan 8.370 nan 0.000 0.445 332 N N 0.905 119.631 118.700 0.043 0.000 2.714 332 N HA -0.153 4.583 4.740 -0.007 0.000 0.250 332 N C 1.275 176.791 175.510 0.009 0.000 1.117 332 N CA 1.678 54.742 53.050 0.024 0.000 0.719 332 N CB -1.607 36.894 38.487 0.024 0.000 1.081 332 N HN 0.834 nan 8.380 nan 0.000 0.557 333 G N -0.670 108.131 108.800 0.002 0.000 2.162 333 G HA2 -0.366 3.590 3.960 -0.007 0.000 0.260 333 G HA3 -0.366 3.590 3.960 -0.007 0.000 0.260 333 G C 0.846 175.716 174.900 -0.050 0.000 0.976 333 G CA 0.498 45.579 45.100 -0.033 0.000 0.655 333 G HN 0.471 nan 8.290 nan 0.000 0.533 334 L N 0.936 122.146 121.223 -0.022 0.000 2.042 334 L HA -0.213 4.123 4.340 -0.007 0.000 0.210 334 L C 2.890 179.708 176.870 -0.086 0.000 1.076 334 L CA 3.024 57.861 54.840 -0.005 0.000 0.749 334 L CB -0.585 41.507 42.059 0.054 0.000 0.893 334 L HN 0.707 nan 8.230 nan 0.000 0.432 335 N N 0.989 119.551 118.700 -0.231 0.000 2.247 335 N HA -0.294 4.442 4.740 -0.007 0.000 0.189 335 N C 1.755 177.059 175.510 -0.342 0.000 1.009 335 N CA 2.095 54.838 53.050 -0.512 0.000 0.872 335 N CB -0.868 37.022 38.487 -0.995 0.000 0.980 335 N HN 0.683 nan 8.380 nan 0.000 0.436 336 I N -3.567 116.871 120.570 -0.220 0.000 2.928 336 I HA 0.084 4.250 4.170 -0.007 0.000 0.266 336 I C 0.167 176.247 176.117 -0.061 0.000 1.234 336 I CA 0.129 61.341 61.300 -0.147 0.000 1.483 336 I CB -0.187 37.742 38.000 -0.118 0.000 1.097 336 I HN 0.008 nan 8.210 nan 0.000 0.455 337 M N 0.608 120.196 119.600 -0.019 0.000 2.235 337 M HA 0.153 4.629 4.480 -0.007 0.000 0.351 337 M C 0.416 176.798 176.300 0.137 0.000 1.178 337 M CA -0.178 55.149 55.300 0.045 0.000 1.143 337 M CB 0.857 33.486 32.600 0.048 0.000 1.530 337 M HN 0.130 nan 8.290 nan 0.000 0.461 338 F N 2.684 122.605 119.950 -0.049 0.000 2.204 338 F HA 0.365 4.887 4.527 -0.008 0.000 0.276 338 F C 0.216 175.992 175.800 -0.041 0.000 1.085 338 F CA 0.617 58.592 58.000 -0.042 0.000 1.160 338 F CB 0.023 38.994 39.000 -0.048 0.000 1.091 338 F HN 0.379 nan 8.300 nan 0.000 0.522 339 L N 0.609 121.710 121.223 -0.203 0.000 2.334 339 L HA 0.401 4.737 4.340 -0.007 0.000 0.270 339 L C -2.094 174.642 176.870 -0.224 0.000 1.018 339 L CA -2.102 52.536 54.840 -0.337 0.000 0.811 339 L CB 0.861 42.638 42.059 -0.470 0.000 1.271 339 L HN -0.030 nan 8.230 nan 0.000 0.443 340 P HA -0.077 nan 4.420 nan 0.000 0.267 340 P C -0.298 176.894 177.300 -0.179 0.000 1.195 340 P CA 0.179 62.987 63.100 -0.488 0.000 0.773 340 P CB 0.550 31.999 31.700 -0.418 0.000 0.837 341 D N -0.108 120.292 120.400 -0.000 0.000 2.360 341 D HA -0.070 4.566 4.640 -0.007 0.000 0.210 341 D C 0.766 177.179 176.300 0.189 0.000 1.047 341 D CA 0.344 54.435 54.000 0.151 0.000 0.854 341 D CB -0.029 40.922 40.800 0.252 0.000 0.936 341 D HN 0.203 nan 8.370 nan 0.000 0.514 342 D N 0.820 121.336 120.400 0.194 0.000 2.133 342 D HA -0.200 4.436 4.640 -0.007 0.000 0.192 342 D C 2.008 178.370 176.300 0.102 0.000 1.001 342 D CA 0.802 54.892 54.000 0.150 0.000 0.844 342 D CB 0.132 41.014 40.800 0.136 0.000 0.944 342 D HN 0.295 nan 8.370 nan 0.000 0.447 343 I N 0.244 120.872 120.570 0.096 0.000 2.202 343 I HA -0.244 3.922 4.170 -0.007 0.000 0.242 343 I C 2.446 178.623 176.117 0.099 0.000 1.091 343 I CA 0.829 62.177 61.300 0.079 0.000 1.368 343 I CB -1.246 36.795 38.000 0.069 0.000 1.058 343 I HN 0.020 nan 8.210 nan 0.000 0.410 344 Y N 2.019 122.325 120.300 0.011 0.000 2.128 344 Y HA -0.162 4.384 4.550 -0.007 0.000 0.284 344 Y C 1.928 177.833 175.900 0.008 0.000 1.154 344 Y CA 1.470 59.575 58.100 0.008 0.000 1.149 344 Y CB 0.012 38.477 38.460 0.009 0.000 0.976 344 Y HN 0.009 nan 8.280 nan 0.000 0.505 345 R N 0.000 120.509 120.500 0.015 0.000 2.786 345 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 345 R CA 0.000 56.058 56.100 -0.070 0.000 0.921 345 R CB 0.000 30.305 30.300 0.009 0.000 0.687 345 R HN 0.000 nan 8.270 nan 0.000 0.535