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 3ofl_1_M DATA FIRST_RESID 20 DATA SEQUENCE AVVNTDDYVT RTSIFYHAGS SRLLTVGDPY FRVPAGGGNK QDIPKVSAYQ DATA SEQUENCE YRVFRVQLPD PNKFGLPDTS IYNPETQRLV WACAGVEIGR GQPLGVGLSG DATA SEQUENCE HPFYNKLDDT ESSHAATSNV SEDVRDNVSV DYKQTQLCIL GCAPAIGEHW DATA SEQUENCE AKGTASKSRP LSQGDCPPLE LKNTVLEDGD MVDTGYGAMD FSTLQDTKCE DATA SEQUENCE VPLDICQSIC KYPDYLQMSA DPYGDSMFFC LRREQLFARH FWNRAGTMGD DATA SEQUENCE TVPQSLYIKG TGMRASPGSC VYSPSPSGSI VTSDSQLFNK PYWLHKAQGH DATA SEQUENCE NNGVCWHNQL FVTVVDTTRS TNLTICASTQ SPVPGQYDAT KFKQYSRHVE DATA SEQUENCE EYDLQFIFQL CTITLTADVM SYIQSMNSSI LEDWNXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXNK DPYDKLKFWN VDLKEKFSLD LDQYPLGRKF DATA SEQUENCE LVQAG 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.649 177.584 0.109 0.000 1.274 20 A CA 0.000 52.072 52.037 0.059 0.000 0.836 20 A CB 0.000 19.035 19.000 0.059 0.000 0.831 21 V N 1.720 121.657 119.914 0.039 0.000 2.775 21 V HA 0.554 4.674 4.120 -0.000 0.000 0.299 21 V C 0.288 176.341 176.094 -0.067 0.000 1.062 21 V CA -0.216 62.112 62.300 0.047 0.000 1.063 21 V CB 1.405 33.149 31.823 -0.132 0.000 0.994 21 V HN 0.841 nan 8.190 nan 0.000 0.483 22 V N 2.460 122.417 119.914 0.071 0.000 2.876 22 V HA 0.393 4.513 4.120 -0.000 0.000 0.312 22 V C 0.041 176.134 176.094 -0.001 0.000 1.085 22 V CA -1.103 61.163 62.300 -0.057 0.000 0.945 22 V CB 2.012 33.825 31.823 -0.018 0.000 1.017 22 V HN 0.847 nan 8.190 nan 0.000 0.428 23 N N 2.209 120.907 118.700 -0.004 0.000 2.434 23 N HA -0.029 4.711 4.740 -0.000 0.000 0.268 23 N C 1.587 177.074 175.510 -0.038 0.000 1.256 23 N CA 0.870 53.983 53.050 0.106 0.000 0.914 23 N CB 1.646 40.215 38.487 0.138 0.000 1.088 23 N HN 1.052 nan 8.380 nan 0.000 0.478 24 T N 0.494 114.994 114.554 -0.090 0.000 2.751 24 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 24 T C 0.853 175.274 174.700 -0.465 0.000 1.045 24 T CA 1.391 63.196 62.100 -0.493 0.000 1.142 24 T CB -0.060 68.682 68.868 -0.210 0.000 0.851 24 T HN 0.453 nan 8.240 nan 0.000 0.474 25 D N 1.352 121.637 120.400 -0.191 0.000 2.384 25 D HA -0.036 4.604 4.640 -0.000 0.000 0.222 25 D C 1.238 177.484 176.300 -0.091 0.000 0.976 25 D CA 0.782 54.712 54.000 -0.117 0.000 0.915 25 D CB -0.246 40.530 40.800 -0.040 0.000 0.896 25 D HN 0.512 nan 8.370 nan 0.000 0.523 26 D N -0.922 119.413 120.400 -0.107 0.000 2.346 26 D HA -0.034 4.606 4.640 -0.000 0.000 0.206 26 D C 1.118 177.460 176.300 0.070 0.000 1.001 26 D CA 0.393 54.392 54.000 -0.003 0.000 0.871 26 D CB 0.213 41.038 40.800 0.041 0.000 0.943 26 D HN 0.473 nan 8.370 nan 0.000 0.518 27 Y N -2.255 118.049 120.300 0.006 0.000 2.717 27 Y HA 0.488 5.038 4.550 -0.000 0.000 0.250 27 Y C -0.338 175.603 175.900 0.069 0.000 1.149 27 Y CA -0.539 57.573 58.100 0.020 0.000 1.211 27 Y CB 0.241 38.692 38.460 -0.016 0.000 1.289 27 Y HN -0.318 nan 8.280 nan 0.000 0.552 28 V N 2.198 122.073 119.914 -0.064 0.000 2.315 28 V HA 0.232 4.352 4.120 -0.000 0.000 0.265 28 V C -0.063 176.005 176.094 -0.044 0.000 1.019 28 V CA -0.613 61.668 62.300 -0.031 0.000 0.824 28 V CB 0.600 32.336 31.823 -0.144 0.000 1.072 28 V HN 0.375 nan 8.190 nan 0.000 0.448 29 T N 4.557 119.107 114.554 -0.007 0.000 2.867 29 T HA 0.263 4.613 4.350 -0.000 0.000 0.297 29 T C 0.433 175.110 174.700 -0.038 0.000 0.989 29 T CA 0.064 62.155 62.100 -0.015 0.000 1.159 29 T CB 0.349 69.218 68.868 0.000 0.000 0.928 29 T HN 0.488 nan 8.240 nan 0.000 0.538 30 R N 1.792 122.272 120.500 -0.033 0.000 2.457 30 R HA 0.501 4.841 4.340 -0.000 0.000 0.284 30 R C 1.211 177.480 176.300 -0.051 0.000 1.024 30 R CA -0.657 55.415 56.100 -0.047 0.000 1.025 30 R CB 0.863 31.150 30.300 -0.022 0.000 1.063 30 R HN 0.804 nan 8.270 nan 0.000 0.493 31 T N -2.261 112.237 114.554 -0.094 0.000 2.898 31 T HA 0.203 4.553 4.350 -0.000 0.000 0.283 31 T C 0.864 175.482 174.700 -0.136 0.000 1.059 31 T CA -0.516 61.531 62.100 -0.089 0.000 0.958 31 T CB 1.009 69.822 68.868 -0.093 0.000 1.594 31 T HN 0.521 nan 8.240 nan 0.000 0.598 32 S N -1.080 114.556 115.700 -0.106 0.000 2.754 32 S HA 0.390 4.860 4.470 -0.000 0.000 0.247 32 S C -0.125 174.410 174.600 -0.108 0.000 1.031 32 S CA -0.675 57.490 58.200 -0.059 0.000 1.014 32 S CB -0.755 62.500 63.200 0.091 0.000 0.918 32 S HN 0.564 nan 8.310 nan 0.000 0.519 33 I N 2.503 122.935 120.570 -0.231 0.000 2.304 33 I HA 0.467 4.637 4.170 -0.000 0.000 0.291 33 I C -1.003 175.030 176.117 -0.140 0.000 1.018 33 I CA -0.533 60.743 61.300 -0.040 0.000 1.260 33 I CB 0.689 38.760 38.000 0.118 0.000 1.390 33 I HN 0.153 nan 8.210 nan 0.000 0.475 34 F N 5.592 125.684 119.950 0.237 0.000 2.508 34 F HA 0.573 5.100 4.527 -0.000 0.000 0.325 34 F C -0.421 175.491 175.800 0.187 0.000 1.090 34 F CA -0.653 57.481 58.000 0.223 0.000 0.945 34 F CB 1.346 40.385 39.000 0.065 0.000 1.156 34 F HN 0.198 nan 8.300 nan 0.000 0.463 35 Y N 0.641 121.074 120.300 0.223 0.000 2.562 35 Y HA 0.422 4.972 4.550 -0.000 0.000 0.343 35 Y C -0.410 175.427 175.900 -0.104 0.000 1.025 35 Y CA -1.008 57.150 58.100 0.097 0.000 1.082 35 Y CB 1.611 40.149 38.460 0.130 0.000 1.264 35 Y HN 0.491 nan 8.280 nan 0.000 0.478 36 H N 1.239 120.216 119.070 -0.155 0.000 2.529 36 H HA 0.843 5.399 4.556 -0.000 0.000 0.348 36 H C -1.859 173.149 175.328 -0.532 0.000 1.079 36 H CA -0.778 55.050 56.048 -0.367 0.000 1.198 36 H CB 1.499 31.012 29.762 -0.416 0.000 1.521 36 H HN 0.816 nan 8.280 nan 0.000 0.514 37 A N 3.133 125.488 122.820 -0.774 0.000 2.449 37 A HA 0.723 5.043 4.320 -0.000 0.000 0.302 37 A C -0.680 176.662 177.584 -0.403 0.000 1.048 37 A CA -0.163 51.560 52.037 -0.523 0.000 0.708 37 A CB 1.766 20.284 19.000 -0.804 0.000 1.274 37 A HN 0.863 nan 8.150 nan 0.000 0.410 38 G N 0.434 109.165 108.800 -0.115 0.000 2.719 38 G HA2 0.605 4.565 3.960 -0.000 0.000 0.298 38 G HA3 0.605 4.565 3.960 -0.000 0.000 0.298 38 G C -0.177 174.738 174.900 0.025 0.000 1.411 38 G CA 0.220 45.298 45.100 -0.037 0.000 0.991 38 G HN 1.506 nan 8.290 nan 0.000 0.509 39 S N 0.471 116.170 115.700 -0.001 0.000 2.608 39 S HA 0.519 4.989 4.470 -0.000 0.000 0.261 39 S C 1.614 176.220 174.600 0.010 0.000 1.314 39 S CA 0.470 58.666 58.200 -0.006 0.000 0.992 39 S CB 1.235 64.385 63.200 -0.084 0.000 0.935 39 S HN 1.417 nan 8.310 nan 0.000 0.564 40 S N 1.054 116.771 115.700 0.029 0.000 2.288 40 S HA 0.087 4.557 4.470 -0.000 0.000 0.174 40 S C 0.626 175.237 174.600 0.018 0.000 1.328 40 S CA 0.024 58.249 58.200 0.042 0.000 2.112 40 S CB -0.492 62.744 63.200 0.060 0.000 0.609 40 S HN 0.963 nan 8.310 nan 0.000 0.358 41 R N 0.420 120.939 120.500 0.032 0.000 2.575 41 R HA 0.443 4.783 4.340 -0.000 0.000 0.292 41 R C -1.643 174.698 176.300 0.069 0.000 1.246 41 R CA -0.438 55.676 56.100 0.024 0.000 0.973 41 R CB 0.386 30.702 30.300 0.028 0.000 1.187 41 R HN 0.530 nan 8.270 nan 0.000 0.478 42 L N 4.836 126.088 121.223 0.049 0.000 2.410 42 L HA 0.361 4.701 4.340 -0.000 0.000 0.273 42 L C -0.313 176.713 176.870 0.260 0.000 1.152 42 L CA -0.320 54.621 54.840 0.168 0.000 0.855 42 L CB 0.700 42.682 42.059 -0.128 0.000 1.129 42 L HN 0.487 nan 8.230 nan 0.000 0.463 43 L N 2.856 124.314 121.223 0.393 0.000 2.469 43 L HA 0.814 5.154 4.340 -0.000 0.000 0.256 43 L C -0.707 176.358 176.870 0.325 0.000 1.006 43 L CA 0.063 55.083 54.840 0.301 0.000 0.832 43 L CB 2.668 44.821 42.059 0.156 0.000 1.421 43 L HN 0.610 nan 8.230 nan 0.000 0.410 44 T N 2.107 116.793 114.554 0.220 0.000 3.289 44 T HA 0.614 4.964 4.350 -0.000 0.000 0.370 44 T C -1.742 172.983 174.700 0.042 0.000 1.546 44 T CA 0.119 62.288 62.100 0.115 0.000 1.144 44 T CB 0.647 69.575 68.868 0.100 0.000 1.379 44 T HN 1.297 nan 8.240 nan 0.000 0.478 45 V N 1.554 121.469 119.914 0.002 0.000 3.074 45 V HA 1.133 5.253 4.120 -0.000 0.000 0.314 45 V C 0.336 176.417 176.094 -0.021 0.000 1.117 45 V CA 0.175 62.464 62.300 -0.020 0.000 1.014 45 V CB 1.324 33.137 31.823 -0.017 0.000 1.057 45 V HN 1.588 nan 8.190 nan 0.000 0.438 46 G N 0.608 109.396 108.800 -0.020 0.000 2.325 46 G HA2 0.289 4.249 3.960 -0.000 0.000 0.295 46 G HA3 0.289 4.249 3.960 -0.000 0.000 0.295 46 G C -2.012 172.857 174.900 -0.052 0.000 1.274 46 G CA -0.202 44.882 45.100 -0.028 0.000 0.857 46 G HN 0.965 nan 8.290 nan 0.000 0.499 47 D N 0.690 121.030 120.400 -0.101 0.000 2.264 47 D HA 0.352 4.992 4.640 -0.000 0.000 0.250 47 D C -1.263 174.878 176.300 -0.265 0.000 1.113 47 D CA -1.680 52.178 54.000 -0.237 0.000 0.871 47 D CB 2.404 42.997 40.800 -0.344 0.000 1.167 47 D HN 0.062 nan 8.370 nan 0.000 0.447 48 P HA -0.057 nan 4.420 nan 0.000 0.241 48 P C 0.551 177.705 177.300 -0.243 0.000 1.191 48 P CA 0.748 63.644 63.100 -0.340 0.000 0.771 48 P CB 0.104 31.501 31.700 -0.504 0.000 0.929 49 Y N -0.422 119.736 120.300 -0.237 0.000 2.581 49 Y HA 0.253 4.803 4.550 -0.000 0.000 0.271 49 Y C 0.950 176.835 175.900 -0.025 0.000 1.100 49 Y CA -0.727 57.277 58.100 -0.160 0.000 1.281 49 Y CB 0.394 38.741 38.460 -0.189 0.000 1.237 49 Y HN -0.169 nan 8.280 nan 0.000 0.514 50 F N -0.771 119.282 119.950 0.171 0.000 2.725 50 F HA 0.473 5.000 4.527 0.000 0.000 0.309 50 F C -0.996 174.848 175.800 0.074 0.000 1.132 50 F CA -2.235 55.831 58.000 0.109 0.000 0.957 50 F CB 0.643 39.700 39.000 0.095 0.000 1.286 50 F HN -0.190 nan 8.300 nan 0.000 0.440 51 R N 0.963 121.645 120.500 0.302 0.000 2.490 51 R HA 0.700 5.040 4.340 -0.000 0.000 0.280 51 R C -1.483 174.996 176.300 0.298 0.000 1.077 51 R CA -0.707 55.512 56.100 0.198 0.000 1.065 51 R CB 1.152 31.524 30.300 0.120 0.000 1.003 51 R HN 0.540 nan 8.270 nan 0.000 0.470 52 V N 4.711 124.751 119.914 0.211 0.000 2.348 52 V HA 0.232 4.352 4.120 -0.000 0.000 0.270 52 V C -1.956 174.216 176.094 0.130 0.000 1.037 52 V CA -2.205 60.227 62.300 0.221 0.000 0.872 52 V CB 0.949 32.889 31.823 0.195 0.000 1.002 52 V HN 0.803 nan 8.190 nan 0.000 0.464 53 P HA 0.021 nan 4.420 nan 0.000 0.256 53 P C 0.328 177.662 177.300 0.057 0.000 1.173 53 P CA 0.503 63.642 63.100 0.066 0.000 0.768 53 P CB 0.284 32.014 31.700 0.049 0.000 0.758 54 A N 4.540 127.386 122.820 0.043 0.000 2.615 54 A HA 0.303 4.623 4.320 -0.000 0.000 0.230 54 A C 1.890 179.493 177.584 0.031 0.000 1.062 54 A CA 0.779 52.836 52.037 0.033 0.000 0.758 54 A CB -1.063 17.950 19.000 0.021 0.000 0.995 54 A HN 0.886 nan 8.150 nan 0.000 0.511 55 G N 0.875 109.692 108.800 0.028 0.000 2.249 55 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.269 55 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.269 55 G C 1.612 176.531 174.900 0.031 0.000 0.979 55 G CA 1.578 46.693 45.100 0.025 0.000 0.644 55 G HN 2.094 nan 8.290 nan 0.000 0.546 56 G N -0.122 108.701 108.800 0.040 0.000 2.475 56 G HA2 0.204 4.164 3.960 -0.000 0.000 0.220 56 G HA3 0.204 4.164 3.960 -0.000 0.000 0.220 56 G C 1.457 176.385 174.900 0.047 0.000 1.125 56 G CA 2.053 47.178 45.100 0.042 0.000 0.755 56 G HN 1.659 nan 8.290 nan 0.000 0.565 57 G N -0.657 108.176 108.800 0.056 0.000 2.512 57 G HA2 0.228 4.188 3.960 -0.000 0.000 0.193 57 G HA3 0.228 4.188 3.960 -0.000 0.000 0.193 57 G C 0.155 175.079 174.900 0.041 0.000 1.278 57 G CA 0.497 45.633 45.100 0.059 0.000 0.722 57 G HN 0.627 nan 8.290 nan 0.000 0.925 58 N N 0.192 118.913 118.700 0.035 0.000 2.405 58 N HA 0.193 4.933 4.740 -0.000 0.000 0.274 58 N C -0.977 174.541 175.510 0.014 0.000 1.170 58 N CA -0.700 52.360 53.050 0.016 0.000 0.848 58 N CB 2.044 40.531 38.487 -0.000 0.000 1.629 58 N HN 0.075 nan 8.380 nan 0.000 0.481 59 K N 1.066 121.470 120.400 0.006 0.000 2.561 59 K HA -0.145 4.175 4.320 -0.000 0.000 0.280 59 K C -0.291 176.311 176.600 0.004 0.000 0.975 59 K CA 0.485 56.774 56.287 0.004 0.000 1.024 59 K CB 0.198 32.698 32.500 0.000 0.000 0.883 59 K HN 0.730 nan 8.250 nan 0.000 0.496 60 Q N 1.501 121.304 119.800 0.005 0.000 3.197 60 Q HA -0.178 4.162 4.340 -0.000 0.000 0.025 60 Q C -1.583 174.423 176.000 0.010 0.000 1.701 60 Q CA 1.542 57.347 55.803 0.003 0.000 0.234 60 Q CB -0.185 28.550 28.738 -0.004 0.000 1.166 60 Q HN 0.816 nan 8.270 nan 0.000 0.321 61 D N 1.953 122.358 120.400 0.008 0.000 2.313 61 D HA 0.336 4.976 4.640 -0.000 0.000 0.247 61 D C 0.199 176.506 176.300 0.012 0.000 1.094 61 D CA -0.157 53.854 54.000 0.017 0.000 0.925 61 D CB 0.499 41.307 40.800 0.015 0.000 1.188 61 D HN 0.363 nan 8.370 nan 0.000 0.430 62 I N 2.915 123.501 120.570 0.026 0.000 2.337 62 I HA 0.225 4.395 4.170 -0.000 0.000 0.285 62 I C -2.267 173.857 176.117 0.012 0.000 1.041 62 I CA -2.565 58.743 61.300 0.014 0.000 1.199 62 I CB 0.326 38.341 38.000 0.025 0.000 1.370 62 I HN -0.126 nan 8.210 nan 0.000 0.470 63 P HA 0.019 nan 4.420 nan 0.000 0.267 63 P C -0.087 177.212 177.300 -0.001 0.000 1.200 63 P CA -0.233 62.862 63.100 -0.009 0.000 0.772 63 P CB 0.692 32.368 31.700 -0.040 0.000 0.855 64 K N 2.684 123.096 120.400 0.020 0.000 2.310 64 K HA 0.270 4.590 4.320 -0.000 0.000 0.290 64 K C -1.274 175.352 176.600 0.044 0.000 1.077 64 K CA -0.285 56.019 56.287 0.029 0.000 0.922 64 K CB -0.045 32.499 32.500 0.075 0.000 1.057 64 K HN 0.172 nan 8.250 nan 0.000 0.479 65 V N 3.567 123.509 119.914 0.047 0.000 2.349 65 V HA 0.236 4.356 4.120 -0.000 0.000 0.284 65 V C -0.363 175.854 176.094 0.205 0.000 1.014 65 V CA -0.712 61.646 62.300 0.097 0.000 0.826 65 V CB 1.157 33.010 31.823 0.051 0.000 1.009 65 V HN 0.789 nan 8.190 nan 0.000 0.431 66 S N 3.167 119.014 115.700 0.245 0.000 2.638 66 S HA 0.783 5.253 4.470 -0.000 0.000 0.302 66 S C 1.070 175.859 174.600 0.315 0.000 1.096 66 S CA 0.236 58.625 58.200 0.316 0.000 0.953 66 S CB 2.167 65.539 63.200 0.286 0.000 1.107 66 S HN 0.883 nan 8.310 nan 0.000 0.503 67 A N 1.501 124.440 122.820 0.198 0.000 2.123 67 A HA 0.235 4.555 4.320 -0.000 0.000 0.214 67 A C 0.167 177.594 177.584 -0.262 0.000 1.152 67 A CA 0.625 52.660 52.037 -0.004 0.000 0.728 67 A CB -0.442 18.398 19.000 -0.266 0.000 0.814 67 A HN 0.782 nan 8.150 nan 0.000 0.464 68 Y N 1.210 121.602 120.300 0.154 0.000 2.883 68 Y HA 0.361 4.911 4.550 -0.000 0.000 0.385 68 Y C 0.339 176.270 175.900 0.051 0.000 1.067 68 Y CA -0.358 57.793 58.100 0.086 0.000 1.682 68 Y CB -0.197 38.310 38.460 0.079 0.000 1.606 68 Y HN 0.527 nan 8.280 nan 0.000 0.508 69 Q N -1.841 118.028 119.800 0.115 0.000 2.340 69 Q HA 0.401 4.741 4.340 -0.000 0.000 0.276 69 Q C -1.535 174.514 176.000 0.082 0.000 1.048 69 Q CA -1.273 54.606 55.803 0.126 0.000 0.832 69 Q CB 1.365 30.207 28.738 0.173 0.000 1.373 69 Q HN 0.197 nan 8.270 nan 0.000 0.409 70 Y N 0.877 121.222 120.300 0.075 0.000 2.578 70 Y HA 0.141 4.691 4.550 -0.000 0.000 0.339 70 Y C 0.475 176.359 175.900 -0.027 0.000 1.231 70 Y CA 0.096 58.216 58.100 0.034 0.000 1.461 70 Y CB 0.659 39.133 38.460 0.024 0.000 1.323 70 Y HN 0.303 nan 8.280 nan 0.000 0.590 71 R N 2.179 122.699 120.500 0.033 0.000 2.388 71 R HA 0.444 4.784 4.340 -0.000 0.000 0.314 71 R C -1.748 174.312 176.300 -0.401 0.000 0.959 71 R CA -0.721 55.199 56.100 -0.300 0.000 0.851 71 R CB 1.366 31.305 30.300 -0.602 0.000 1.168 71 R HN 0.416 nan 8.270 nan 0.000 0.472 72 V N 5.404 125.129 119.914 -0.315 0.000 2.334 72 V HA 0.428 4.548 4.120 -0.000 0.000 0.281 72 V C -0.360 175.577 176.094 -0.261 0.000 1.016 72 V CA -0.684 61.519 62.300 -0.162 0.000 0.832 72 V CB 0.840 32.743 31.823 0.133 0.000 0.999 72 V HN 0.459 nan 8.190 nan 0.000 0.439 73 F N 3.428 123.349 119.950 -0.048 0.000 2.404 73 F HA 0.580 5.107 4.527 -0.000 0.000 0.339 73 F C 0.697 176.343 175.800 -0.258 0.000 1.105 73 F CA -0.601 57.327 58.000 -0.119 0.000 1.087 73 F CB 1.233 40.098 39.000 -0.225 0.000 1.143 73 F HN 0.310 nan 8.300 nan 0.000 0.491 74 R N 3.271 123.690 120.500 -0.135 0.000 2.278 74 R HA 0.488 4.828 4.340 -0.000 0.000 0.322 74 R C -1.595 174.518 176.300 -0.312 0.000 1.058 74 R CA -0.406 55.352 56.100 -0.570 0.000 0.991 74 R CB 0.683 30.614 30.300 -0.616 0.000 1.140 74 R HN 0.585 nan 8.270 nan 0.000 0.518 75 V N 4.403 124.120 119.914 -0.329 0.000 2.470 75 V HA 0.057 4.177 4.120 -0.000 0.000 0.276 75 V C 0.171 176.117 176.094 -0.247 0.000 1.040 75 V CA -0.167 61.989 62.300 -0.240 0.000 1.008 75 V CB 1.208 32.845 31.823 -0.311 0.000 0.990 75 V HN 0.646 nan 8.190 nan 0.000 0.477 76 Q N 4.967 124.668 119.800 -0.166 0.000 2.368 76 Q HA 0.538 4.878 4.340 -0.000 0.000 0.256 76 Q C -0.879 175.023 176.000 -0.163 0.000 0.980 76 Q CA -0.029 55.694 55.803 -0.135 0.000 0.887 76 Q CB 1.059 29.754 28.738 -0.072 0.000 1.221 76 Q HN 0.705 nan 8.270 nan 0.000 0.458 77 L N 5.306 126.402 121.223 -0.212 0.000 2.416 77 L HA 0.679 5.019 4.340 -0.000 0.000 0.262 77 L C -1.908 174.769 176.870 -0.321 0.000 1.093 77 L CA -2.268 52.362 54.840 -0.350 0.000 0.801 77 L CB 1.082 42.853 42.059 -0.479 0.000 1.191 77 L HN 0.572 nan 8.230 nan 0.000 0.459 78 P HA 0.032 nan 4.420 nan 0.000 0.284 78 P C -1.155 175.998 177.300 -0.246 0.000 1.253 78 P CA -0.402 62.427 63.100 -0.452 0.000 0.800 78 P CB 1.024 32.207 31.700 -0.862 0.000 0.961 79 D N 4.585 124.894 120.400 -0.153 0.000 2.412 79 D HA -0.005 4.635 4.640 -0.000 0.000 0.257 79 D C -0.995 175.193 176.300 -0.186 0.000 1.217 79 D CA -1.721 52.215 54.000 -0.107 0.000 0.897 79 D CB 0.725 41.509 40.800 -0.027 0.000 1.132 79 D HN 0.232 nan 8.370 nan 0.000 0.493 80 P HA -0.147 nan 4.420 nan 0.000 0.220 80 P C 0.732 177.849 177.300 -0.305 0.000 1.148 80 P CA 0.826 63.567 63.100 -0.598 0.000 0.803 80 P CB 0.543 31.489 31.700 -1.256 0.000 0.782 81 N N 0.940 119.503 118.700 -0.230 0.000 2.173 81 N HA -0.054 4.686 4.740 -0.000 0.000 0.184 81 N C 1.303 176.811 175.510 -0.003 0.000 1.025 81 N CA 1.050 54.022 53.050 -0.130 0.000 0.852 81 N CB -0.365 38.052 38.487 -0.116 0.000 0.998 81 N HN 0.314 nan 8.380 nan 0.000 0.427 82 K N 0.149 120.564 120.400 0.025 0.000 2.551 82 K HA 0.090 4.410 4.320 -0.000 0.000 0.204 82 K C -0.421 176.258 176.600 0.131 0.000 1.033 82 K CA -0.189 56.135 56.287 0.062 0.000 1.187 82 K CB -0.121 32.411 32.500 0.053 0.000 0.900 82 K HN 0.021 nan 8.250 nan 0.000 0.499 83 F N 0.971 120.874 119.950 -0.079 0.000 2.443 83 F HA 0.429 4.956 4.527 -0.000 0.000 0.335 83 F C 0.547 176.329 175.800 -0.030 0.000 1.104 83 F CA -1.456 56.505 58.000 -0.066 0.000 1.013 83 F CB 1.100 40.030 39.000 -0.118 0.000 1.136 83 F HN -0.008 nan 8.300 nan 0.000 0.470 84 G N 6.678 115.150 108.800 -0.548 0.000 2.343 84 G HA2 0.382 4.342 3.960 -0.000 0.000 0.254 84 G HA3 0.382 4.342 3.960 -0.000 0.000 0.254 84 G C -0.727 173.820 174.900 -0.588 0.000 1.277 84 G CA -0.452 44.374 45.100 -0.457 0.000 0.909 84 G HN 0.709 nan 8.290 nan 0.000 0.502 85 L N 3.950 125.033 121.223 -0.233 0.000 2.352 85 L HA 0.356 4.696 4.340 -0.000 0.000 0.269 85 L C -0.717 176.144 176.870 -0.014 0.000 1.034 85 L CA -1.978 52.811 54.840 -0.084 0.000 0.806 85 L CB 2.193 44.250 42.059 -0.003 0.000 1.244 85 L HN 0.406 nan 8.230 nan 0.000 0.447 86 P HA -0.103 nan 4.420 nan 0.000 0.226 86 P C -0.502 176.819 177.300 0.034 0.000 1.146 86 P CA 1.113 64.245 63.100 0.054 0.000 0.773 86 P CB 0.131 31.878 31.700 0.079 0.000 0.772 87 D N -2.388 118.035 120.400 0.037 0.000 2.711 87 D HA 0.093 4.733 4.640 -0.000 0.000 0.204 87 D C -0.724 175.605 176.300 0.048 0.000 1.257 87 D CA -0.353 53.667 54.000 0.033 0.000 0.808 87 D CB 0.152 40.975 40.800 0.038 0.000 1.780 87 D HN -0.386 nan 8.370 nan 0.000 0.537 88 T N 1.660 116.241 114.554 0.045 0.000 3.284 88 T HA 0.236 4.586 4.350 -0.000 0.000 0.249 88 T C 0.829 175.577 174.700 0.080 0.000 0.944 88 T CA 0.318 62.471 62.100 0.089 0.000 0.919 88 T CB -0.187 68.717 68.868 0.060 0.000 1.089 88 T HN 0.383 nan 8.240 nan 0.000 0.576 89 S N -0.073 115.669 115.700 0.070 0.000 2.741 89 S HA 0.244 4.714 4.470 -0.000 0.000 0.247 89 S C 1.320 175.965 174.600 0.076 0.000 1.050 89 S CA -0.491 57.734 58.200 0.041 0.000 1.025 89 S CB -0.252 62.956 63.200 0.014 0.000 0.897 89 S HN 0.260 nan 8.310 nan 0.000 0.508 90 I N 1.338 121.995 120.570 0.145 0.000 2.716 90 I HA 0.201 4.371 4.170 -0.000 0.000 0.259 90 I C 0.955 177.190 176.117 0.195 0.000 1.172 90 I CA 0.606 61.980 61.300 0.123 0.000 1.478 90 I CB -1.280 36.758 38.000 0.064 0.000 1.104 90 I HN 0.705 nan 8.210 nan 0.000 0.439 91 Y N -0.567 119.695 120.300 -0.062 0.000 2.840 91 Y HA 0.551 5.101 4.550 -0.000 0.000 0.324 91 Y C -0.698 175.161 175.900 -0.069 0.000 1.378 91 Y CA -1.624 56.432 58.100 -0.073 0.000 1.077 91 Y CB 1.054 39.451 38.460 -0.105 0.000 1.361 91 Y HN -0.099 nan 8.280 nan 0.000 0.459 92 N N 2.680 121.141 118.700 -0.399 0.000 2.626 92 N HA 0.375 5.115 4.740 -0.000 0.000 0.242 92 N C -2.279 172.844 175.510 -0.644 0.000 1.005 92 N CA -2.876 49.880 53.050 -0.489 0.000 0.905 92 N CB 1.535 39.893 38.487 -0.215 0.000 1.128 92 N HN 0.408 nan 8.380 nan 0.000 0.512 93 P HA -0.156 nan 4.420 nan 0.000 0.229 93 P C 0.147 177.293 177.300 -0.257 0.000 1.147 93 P CA 1.060 63.809 63.100 -0.585 0.000 0.766 93 P CB 0.540 31.965 31.700 -0.457 0.000 0.775 94 E N -0.495 119.569 120.200 -0.227 0.000 2.127 94 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 94 E C 1.771 178.316 176.600 -0.093 0.000 0.964 94 E CA 1.612 57.935 56.400 -0.128 0.000 0.832 94 E CB -0.491 29.143 29.700 -0.110 0.000 0.790 94 E HN 0.389 nan 8.360 nan 0.000 0.465 95 T N -1.481 113.015 114.554 -0.098 0.000 3.044 95 T HA 0.161 4.511 4.350 -0.000 0.000 0.260 95 T C 0.582 175.256 174.700 -0.044 0.000 1.019 95 T CA -0.407 61.660 62.100 -0.056 0.000 0.921 95 T CB 0.254 69.097 68.868 -0.042 0.000 1.053 95 T HN 0.079 nan 8.240 nan 0.000 0.533 96 Q N -0.278 119.490 119.800 -0.054 0.000 2.534 96 Q HA 0.681 5.021 4.340 -0.000 0.000 0.290 96 Q C -1.554 174.426 176.000 -0.033 0.000 0.991 96 Q CA -1.402 54.387 55.803 -0.023 0.000 0.783 96 Q CB 1.590 30.360 28.738 0.053 0.000 1.470 96 Q HN -0.077 nan 8.270 nan 0.000 0.406 97 R N 0.482 120.834 120.500 -0.247 0.000 2.888 97 R HA 0.661 5.001 4.340 -0.000 0.000 0.266 97 R C -0.843 175.137 176.300 -0.534 0.000 1.020 97 R CA -0.886 54.878 56.100 -0.559 0.000 0.963 97 R CB 1.554 30.976 30.300 -1.463 0.000 1.197 97 R HN 0.658 nan 8.270 nan 0.000 0.481 98 L N 0.911 121.757 121.223 -0.628 0.000 2.331 98 L HA 0.700 5.040 4.340 -0.000 0.000 0.275 98 L C -0.410 176.193 176.870 -0.446 0.000 1.022 98 L CA -1.027 53.455 54.840 -0.596 0.000 0.812 98 L CB 1.928 43.513 42.059 -0.789 0.000 1.257 98 L HN 0.144 nan 8.230 nan 0.000 0.435 99 V N -0.244 119.428 119.914 -0.403 0.000 3.049 99 V HA 0.380 4.500 4.120 -0.000 0.000 0.309 99 V C -1.280 174.615 176.094 -0.331 0.000 1.148 99 V CA -0.891 61.244 62.300 -0.275 0.000 0.990 99 V CB 2.153 33.891 31.823 -0.142 0.000 1.039 99 V HN 0.648 nan 8.190 nan 0.000 0.430 100 W N 1.506 122.703 121.300 -0.171 0.000 2.365 100 W HA 0.725 5.385 4.660 -0.000 0.000 0.316 100 W C 0.159 176.619 176.519 -0.098 0.000 1.164 100 W CA -0.410 56.842 57.345 -0.156 0.000 1.204 100 W CB 1.649 30.941 29.460 -0.281 0.000 1.213 100 W HN 0.732 nan 8.180 nan 0.000 0.539 101 A N 3.369 126.374 122.820 0.308 0.000 2.330 101 A HA 0.488 4.808 4.320 -0.000 0.000 0.313 101 A C -0.922 176.798 177.584 0.227 0.000 1.124 101 A CA -0.653 51.463 52.037 0.132 0.000 0.774 101 A CB 0.736 19.742 19.000 0.011 0.000 1.198 101 A HN 0.744 nan 8.150 nan 0.000 0.465 102 C N 2.347 121.712 119.300 0.109 0.000 2.637 102 C HA 0.542 5.002 4.460 -0.000 0.000 0.418 102 C C 1.343 176.296 174.990 -0.061 0.000 1.319 102 C CA 0.800 59.811 59.018 -0.012 0.000 1.949 102 C CB -0.035 27.687 27.740 -0.031 0.000 2.639 102 C HN 1.104 nan 8.230 nan 0.000 0.594 103 A N 3.649 126.422 122.820 -0.079 0.000 2.474 103 A HA 0.639 4.959 4.320 -0.000 0.000 0.221 103 A C 0.534 178.188 177.584 0.117 0.000 1.298 103 A CA 0.617 52.689 52.037 0.059 0.000 1.008 103 A CB -0.025 19.074 19.000 0.165 0.000 1.217 103 A HN 1.418 nan 8.150 nan 0.000 0.553 104 G N -0.807 107.961 108.800 -0.055 0.000 2.732 104 G HA2 0.551 4.511 3.960 -0.000 0.000 0.296 104 G HA3 0.551 4.511 3.960 -0.000 0.000 0.296 104 G C -1.701 173.028 174.900 -0.285 0.000 1.448 104 G CA -0.259 44.825 45.100 -0.027 0.000 0.911 104 G HN 0.616 nan 8.290 nan 0.000 0.528 105 V N 0.140 119.813 119.914 -0.403 0.000 3.012 105 V HA 0.765 4.885 4.120 -0.000 0.000 0.307 105 V C -0.826 174.989 176.094 -0.465 0.000 1.166 105 V CA -0.825 61.181 62.300 -0.490 0.000 0.974 105 V CB 2.283 33.883 31.823 -0.372 0.000 1.040 105 V HN 0.954 nan 8.190 nan 0.000 0.428 106 E N 2.753 122.643 120.200 -0.516 0.000 2.542 106 E HA 0.463 4.813 4.350 -0.000 0.000 0.298 106 E C -1.783 174.633 176.600 -0.307 0.000 0.980 106 E CA -0.580 55.613 56.400 -0.344 0.000 0.792 106 E CB 1.139 30.637 29.700 -0.336 0.000 1.463 106 E HN 0.609 nan 8.360 nan 0.000 0.389 107 I N 3.409 123.895 120.570 -0.140 0.000 2.363 107 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 107 I C 0.924 176.959 176.117 -0.136 0.000 1.075 107 I CA 0.222 61.426 61.300 -0.160 0.000 1.333 107 I CB 1.258 39.201 38.000 -0.095 0.000 1.415 107 I HN 0.467 nan 8.210 nan 0.000 0.502 108 G N 6.460 115.149 108.800 -0.186 0.000 2.377 108 G HA2 0.587 4.547 3.960 -0.000 0.000 0.299 108 G HA3 0.587 4.547 3.960 -0.000 0.000 0.299 108 G C -0.219 174.537 174.900 -0.240 0.000 1.150 108 G CA -0.662 44.342 45.100 -0.160 0.000 0.847 108 G HN 0.344 nan 8.290 nan 0.000 0.501 109 R N 0.976 121.343 120.500 -0.222 0.000 2.562 109 R HA 0.472 4.812 4.340 -0.000 0.000 0.298 109 R C 0.887 177.064 176.300 -0.205 0.000 0.961 109 R CA -0.362 55.541 56.100 -0.328 0.000 0.881 109 R CB 1.815 31.936 30.300 -0.299 0.000 1.159 109 R HN 0.604 nan 8.270 nan 0.000 0.450 110 G N 1.562 110.229 108.800 -0.222 0.000 2.670 110 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.219 110 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.219 110 G C 0.001 174.847 174.900 -0.090 0.000 1.342 110 G CA 0.001 45.024 45.100 -0.128 0.000 0.902 110 G HN 0.369 nan 8.290 nan 0.000 0.553 111 Q N 1.372 121.121 119.800 -0.085 0.000 2.469 111 Q HA 0.036 4.376 4.340 -0.000 0.000 0.317 111 Q C -1.985 173.998 176.000 -0.029 0.000 1.224 111 Q CA -0.282 55.494 55.803 -0.045 0.000 1.014 111 Q CB -0.274 28.443 28.738 -0.034 0.000 1.297 111 Q HN 0.312 nan 8.270 nan 0.000 0.456 112 P HA 0.198 nan 4.420 nan 0.000 0.278 112 P C -0.534 176.775 177.300 0.015 0.000 1.258 112 P CA -0.627 62.475 63.100 0.003 0.000 0.811 112 P CB 0.651 32.355 31.700 0.007 0.000 1.063 113 L N 0.794 122.029 121.223 0.019 0.000 2.461 113 L HA 0.520 4.860 4.340 -0.000 0.000 0.272 113 L C 1.332 178.222 176.870 0.035 0.000 1.197 113 L CA 1.502 56.360 54.840 0.030 0.000 0.836 113 L CB -0.490 41.588 42.059 0.032 0.000 1.105 113 L HN 0.760 nan 8.230 nan 0.000 0.477 114 G N 0.997 109.822 108.800 0.043 0.000 2.466 114 G HA2 0.567 4.527 3.960 -0.000 0.000 0.291 114 G HA3 0.567 4.527 3.960 -0.000 0.000 0.291 114 G C -1.731 173.200 174.900 0.051 0.000 1.460 114 G CA -0.174 44.953 45.100 0.044 0.000 0.791 114 G HN 0.635 nan 8.290 nan 0.000 0.505 115 V N -1.626 118.319 119.914 0.052 0.000 2.628 115 V HA 1.024 5.144 4.120 -0.000 0.000 0.306 115 V C 0.334 176.462 176.094 0.056 0.000 1.045 115 V CA -0.153 62.188 62.300 0.068 0.000 0.905 115 V CB 1.408 33.272 31.823 0.068 0.000 0.997 115 V HN 1.751 nan 8.190 nan 0.000 0.436 116 G N 3.248 112.095 108.800 0.079 0.000 2.620 116 G HA2 0.694 4.654 3.960 -0.000 0.000 0.301 116 G HA3 0.694 4.654 3.960 -0.000 0.000 0.301 116 G C -1.229 173.709 174.900 0.062 0.000 1.347 116 G CA -1.003 44.131 45.100 0.057 0.000 0.971 116 G HN 0.847 nan 8.290 nan 0.000 0.488 117 L N 0.437 121.675 121.223 0.025 0.000 2.387 117 L HA 0.743 5.083 4.340 -0.000 0.000 0.266 117 L C 0.213 177.060 176.870 -0.038 0.000 1.059 117 L CA -0.762 54.045 54.840 -0.054 0.000 0.801 117 L CB 1.961 43.985 42.059 -0.059 0.000 1.223 117 L HN 0.462 nan 8.230 nan 0.000 0.456 118 S N -0.571 114.983 115.700 -0.244 0.000 2.548 118 S HA 0.814 5.284 4.470 -0.000 0.000 0.276 118 S C -0.212 174.169 174.600 -0.366 0.000 1.129 118 S CA -0.586 57.428 58.200 -0.309 0.000 0.931 118 S CB 2.128 65.100 63.200 -0.380 0.000 1.068 118 S HN 0.906 nan 8.310 nan 0.000 0.480 119 G N 0.850 109.407 108.800 -0.406 0.000 2.911 119 G HA2 0.694 4.654 3.960 -0.000 0.000 0.299 119 G HA3 0.694 4.654 3.960 -0.000 0.000 0.299 119 G C -1.937 172.848 174.900 -0.192 0.000 1.283 119 G CA -0.369 44.566 45.100 -0.275 0.000 0.805 119 G HN 0.662 nan 8.290 nan 0.000 0.548 120 H N -0.628 118.309 119.070 -0.222 0.000 3.087 120 H HA 0.349 4.905 4.556 -0.000 0.000 0.348 120 H C -2.317 172.885 175.328 -0.211 0.000 1.092 120 H CA -1.135 54.815 56.048 -0.163 0.000 1.285 120 H CB 2.788 32.537 29.762 -0.022 0.000 1.875 120 H HN 0.121 nan 8.280 nan 0.000 0.512 121 P HA 0.006 nan 4.420 nan 0.000 0.220 121 P C -0.093 176.896 177.300 -0.519 0.000 1.148 121 P CA 1.271 64.095 63.100 -0.460 0.000 0.803 121 P CB 0.116 31.316 31.700 -0.833 0.000 0.782 122 F N -2.881 117.297 119.950 0.379 0.000 2.597 122 F HA 0.263 4.790 4.527 -0.000 0.000 0.336 122 F C 0.248 175.925 175.800 -0.204 0.000 1.432 122 F CA -1.302 56.739 58.000 0.068 0.000 1.120 122 F CB -0.038 39.001 39.000 0.065 0.000 1.253 122 F HN -0.196 nan 8.300 nan 0.000 0.546 123 Y N 1.993 122.180 120.300 -0.189 0.000 2.497 123 Y HA 0.055 4.605 4.550 -0.000 0.000 0.334 123 Y C 0.724 176.485 175.900 -0.231 0.000 1.199 123 Y CA -0.282 57.632 58.100 -0.310 0.000 1.425 123 Y CB 0.517 38.820 38.460 -0.262 0.000 1.291 123 Y HN 0.288 nan 8.280 nan 0.000 0.562 124 N N 5.586 123.919 118.700 -0.612 0.000 2.807 124 N HA 0.064 4.804 4.740 -0.000 0.000 0.259 124 N C -1.324 173.959 175.510 -0.378 0.000 1.149 124 N CA -0.155 52.651 53.050 -0.407 0.000 1.042 124 N CB -0.202 38.064 38.487 -0.368 0.000 1.367 124 N HN 0.553 nan 8.380 nan 0.000 0.516 125 K N 3.946 124.231 120.400 -0.192 0.000 2.449 125 K HA 0.129 4.449 4.320 -0.000 0.000 0.257 125 K C 0.439 176.954 176.600 -0.142 0.000 0.989 125 K CA -0.606 55.563 56.287 -0.197 0.000 0.916 125 K CB 0.840 33.083 32.500 -0.428 0.000 1.136 125 K HN 0.276 nan 8.250 nan 0.000 0.439 126 L N 3.863 125.047 121.223 -0.065 0.000 1.961 126 L HA -0.064 4.277 4.340 -0.000 0.000 0.210 126 L C -0.361 176.514 176.870 0.007 0.000 1.072 126 L CA 2.175 57.001 54.840 -0.023 0.000 0.749 126 L CB -0.146 41.915 42.059 0.004 0.000 0.889 126 L HN 0.909 nan 8.230 nan 0.000 0.432 127 D N -3.553 116.896 120.400 0.083 0.000 2.755 127 D HA 0.175 4.815 4.640 -0.000 0.000 0.277 127 D C -1.510 174.992 176.300 0.337 0.000 1.261 127 D CA -0.651 53.438 54.000 0.149 0.000 0.759 127 D CB -0.005 40.868 40.800 0.120 0.000 1.279 127 D HN 0.001 nan 8.370 nan 0.000 0.420 128 D N -0.721 119.897 120.400 0.364 0.000 2.382 128 D HA 0.299 4.939 4.640 -0.000 0.000 0.259 128 D C 0.784 177.256 176.300 0.287 0.000 1.224 128 D CA 0.167 54.417 54.000 0.417 0.000 0.894 128 D CB 0.736 41.719 40.800 0.306 0.000 1.127 128 D HN 0.448 nan 8.370 nan 0.000 0.487 129 T N -0.043 114.699 114.554 0.312 0.000 3.092 129 T HA 0.086 4.436 4.350 -0.000 0.000 0.258 129 T C 1.268 176.090 174.700 0.203 0.000 1.031 129 T CA -0.343 61.910 62.100 0.254 0.000 0.925 129 T CB 0.096 69.168 68.868 0.340 0.000 1.036 129 T HN 0.497 nan 8.240 nan 0.000 0.544 130 E N 2.112 122.412 120.200 0.168 0.000 2.152 130 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 130 E C 0.524 177.141 176.600 0.029 0.000 0.983 130 E CA 1.196 57.644 56.400 0.081 0.000 0.818 130 E CB 0.189 29.707 29.700 -0.304 0.000 0.758 130 E HN 0.659 nan 8.360 nan 0.000 0.467 131 S N -0.295 115.421 115.700 0.026 0.000 3.595 131 S HA 0.001 4.471 4.470 -0.000 0.000 0.122 131 S C -0.387 174.217 174.600 0.008 0.000 0.849 131 S CA -0.125 58.074 58.200 -0.001 0.000 0.827 131 S CB -0.969 62.199 63.200 -0.053 0.000 1.236 131 S HN 0.210 nan 8.310 nan 0.000 0.681 132 S N 1.480 117.219 115.700 0.064 0.000 2.715 132 S HA -0.024 4.446 4.470 -0.000 0.000 0.318 132 S C 1.114 175.762 174.600 0.080 0.000 1.242 132 S CA 0.030 58.287 58.200 0.095 0.000 1.044 132 S CB -0.108 63.162 63.200 0.117 0.000 0.760 132 S HN 0.502 nan 8.310 nan 0.000 0.501 133 H N 2.794 121.892 119.070 0.046 0.000 2.437 133 H HA -0.146 4.410 4.556 0.000 0.000 0.296 133 H C 1.203 176.550 175.328 0.031 0.000 1.121 133 H CA 1.901 57.969 56.048 0.034 0.000 1.255 133 H CB -0.114 29.667 29.762 0.031 0.000 1.366 133 H HN 0.906 nan 8.280 nan 0.000 0.512 134 A N -1.190 121.728 122.820 0.164 0.000 5.534 134 A HA 0.565 4.885 4.320 -0.000 0.000 0.112 134 A C -0.559 177.077 177.584 0.087 0.000 1.126 134 A CA 0.128 52.229 52.037 0.107 0.000 1.849 134 A CB -0.591 18.472 19.000 0.104 0.000 2.644 134 A HN 0.347 nan 8.150 nan 0.000 1.204 135 A N -0.474 122.387 122.820 0.069 0.000 2.292 135 A HA 0.693 5.013 4.320 -0.000 0.000 0.265 135 A C 0.640 178.261 177.584 0.061 0.000 1.133 135 A CA 0.964 53.035 52.037 0.057 0.000 0.807 135 A CB -0.351 18.673 19.000 0.041 0.000 1.102 135 A HN 2.254 nan 8.150 nan 0.000 0.502 136 T N -2.504 112.081 114.554 0.052 0.000 2.804 136 T HA 0.619 4.969 4.350 -0.000 0.000 0.290 136 T C 0.164 174.883 174.700 0.032 0.000 1.099 136 T CA 0.009 62.139 62.100 0.050 0.000 1.011 136 T CB 0.436 69.342 68.868 0.065 0.000 1.291 136 T HN 1.595 nan 8.240 nan 0.000 0.523 137 S N 1.195 116.911 115.700 0.027 0.000 2.549 137 S HA 0.081 4.551 4.470 -0.000 0.000 0.278 137 S C 0.299 174.904 174.600 0.008 0.000 1.344 137 S CA -0.479 57.730 58.200 0.014 0.000 1.025 137 S CB -0.538 62.668 63.200 0.009 0.000 0.851 137 S HN 1.015 nan 8.310 nan 0.000 0.530 138 N N 0.208 118.909 118.700 0.002 0.000 2.492 138 N HA 0.061 4.801 4.740 -0.000 0.000 0.260 138 N C -0.096 175.409 175.510 -0.008 0.000 1.215 138 N CA -0.396 52.653 53.050 -0.002 0.000 0.923 138 N CB 0.444 38.928 38.487 -0.004 0.000 1.092 138 N HN 0.480 nan 8.380 nan 0.000 0.448 139 V N 3.159 123.066 119.914 -0.012 0.000 2.670 139 V HA -0.018 4.102 4.120 -0.000 0.000 0.344 139 V C 1.677 177.757 176.094 -0.023 0.000 1.648 139 V CA 0.434 62.722 62.300 -0.020 0.000 1.673 139 V CB -1.937 29.872 31.823 -0.023 0.000 1.382 139 V HN 0.796 nan 8.190 nan 0.000 0.503 140 S N 1.000 116.687 115.700 -0.021 0.000 2.459 140 S HA -0.143 4.327 4.470 -0.000 0.000 0.204 140 S C 1.403 175.985 174.600 -0.030 0.000 1.102 140 S CA 1.563 59.750 58.200 -0.023 0.000 1.258 140 S CB 0.102 63.290 63.200 -0.020 0.000 1.033 140 S HN 0.681 nan 8.310 nan 0.000 0.398 141 E N -0.117 120.062 120.200 -0.035 0.000 3.968 141 E HA 0.143 4.493 4.350 -0.000 0.000 0.219 141 E C -1.074 175.493 176.600 -0.055 0.000 1.310 141 E CA 0.013 56.386 56.400 -0.045 0.000 1.622 141 E CB 0.474 30.147 29.700 -0.045 0.000 1.730 141 E HN 0.398 nan 8.360 nan 0.000 0.629 142 D N 0.962 121.329 120.400 -0.056 0.000 2.464 142 D HA 0.247 4.887 4.640 -0.000 0.000 0.243 142 D C -0.411 175.862 176.300 -0.044 0.000 1.104 142 D CA -0.173 53.788 54.000 -0.066 0.000 0.883 142 D CB 1.691 42.438 40.800 -0.089 0.000 1.050 142 D HN 0.018 nan 8.370 nan 0.000 0.524 143 V N 3.775 123.664 119.914 -0.040 0.000 3.176 143 V HA 0.244 4.364 4.120 -0.000 0.000 0.332 143 V C 0.992 177.073 176.094 -0.023 0.000 1.414 143 V CA -0.375 61.910 62.300 -0.027 0.000 1.133 143 V CB -0.560 31.246 31.823 -0.028 0.000 1.088 143 V HN 0.299 nan 8.190 nan 0.000 0.473 144 R N 1.850 122.343 120.500 -0.012 0.000 2.489 144 R HA 0.258 4.598 4.340 -0.000 0.000 0.287 144 R C -0.598 175.746 176.300 0.074 0.000 1.053 144 R CA 0.236 56.349 56.100 0.021 0.000 1.036 144 R CB 0.403 30.738 30.300 0.057 0.000 0.966 144 R HN 0.337 nan 8.270 nan 0.000 0.432 145 D N 0.850 121.265 120.400 0.026 0.000 2.392 145 D HA 0.099 4.739 4.640 -0.000 0.000 0.246 145 D C -0.493 175.797 176.300 -0.018 0.000 1.013 145 D CA -0.607 53.393 54.000 -0.000 0.000 0.993 145 D CB 1.079 41.837 40.800 -0.069 0.000 1.219 145 D HN 0.327 nan 8.370 nan 0.000 0.538 146 N N 1.025 119.690 118.700 -0.059 0.000 2.414 146 N HA 0.273 5.013 4.740 -0.000 0.000 0.256 146 N C -0.945 174.480 175.510 -0.142 0.000 1.029 146 N CA -0.227 52.761 53.050 -0.104 0.000 0.948 146 N CB 0.632 39.047 38.487 -0.121 0.000 1.102 146 N HN 0.255 nan 8.380 nan 0.000 0.496 147 V N 0.772 120.570 119.914 -0.194 0.000 3.040 147 V HA 0.863 4.983 4.120 -0.000 0.000 0.312 147 V C -0.160 175.772 176.094 -0.270 0.000 1.115 147 V CA -0.860 61.275 62.300 -0.274 0.000 0.998 147 V CB 1.398 32.925 31.823 -0.493 0.000 1.042 147 V HN 0.691 nan 8.190 nan 0.000 0.433 148 S N 1.132 116.700 115.700 -0.219 0.000 2.704 148 S HA 0.964 5.434 4.470 -0.000 0.000 0.296 148 S C -0.896 173.598 174.600 -0.176 0.000 1.138 148 S CA -0.330 57.746 58.200 -0.206 0.000 0.875 148 S CB 1.786 64.892 63.200 -0.157 0.000 1.151 148 S HN 2.394 nan 8.310 nan 0.000 0.500 149 V N 1.394 121.177 119.914 -0.217 0.000 2.971 149 V HA 0.380 4.500 4.120 -0.000 0.000 0.281 149 V C -2.170 173.725 176.094 -0.330 0.000 1.470 149 V CA -0.640 61.542 62.300 -0.196 0.000 0.966 149 V CB 2.031 33.790 31.823 -0.107 0.000 1.156 149 V HN 1.234 nan 8.190 nan 0.000 0.441 150 D N 5.373 125.642 120.400 -0.219 0.000 2.308 150 D HA 0.277 4.917 4.640 -0.000 0.000 0.251 150 D C -0.162 176.034 176.300 -0.174 0.000 1.127 150 D CA 0.071 53.953 54.000 -0.197 0.000 0.876 150 D CB 0.750 41.523 40.800 -0.045 0.000 1.176 150 D HN 0.543 nan 8.370 nan 0.000 0.446 151 Y N 0.313 120.547 120.300 -0.110 0.000 2.230 151 Y HA 0.059 4.609 4.550 -0.000 0.000 0.354 151 Y C 1.661 177.567 175.900 0.009 0.000 1.343 151 Y CA -0.882 57.137 58.100 -0.136 0.000 1.693 151 Y CB 0.650 38.822 38.460 -0.480 0.000 1.553 151 Y HN 0.299 nan 8.280 nan 0.000 0.599 152 K N 1.457 122.000 120.400 0.239 0.000 2.380 152 K HA -0.029 4.291 4.320 -0.000 0.000 0.267 152 K C -0.645 176.111 176.600 0.260 0.000 0.990 152 K CA -0.370 56.021 56.287 0.174 0.000 0.946 152 K CB 0.517 33.090 32.500 0.122 0.000 0.937 152 K HN 0.690 nan 8.250 nan 0.000 0.491 153 Q N 2.664 122.584 119.800 0.201 0.000 2.340 153 Q HA 0.211 4.551 4.340 -0.000 0.000 0.259 153 Q C -1.404 174.694 176.000 0.164 0.000 0.964 153 Q CA -0.465 55.458 55.803 0.199 0.000 0.900 153 Q CB 1.394 30.225 28.738 0.156 0.000 1.228 153 Q HN 0.687 nan 8.270 nan 0.000 0.449 154 T N 3.479 118.132 114.554 0.165 0.000 2.916 154 T HA 0.504 4.854 4.350 -0.000 0.000 0.292 154 T C -1.045 173.727 174.700 0.121 0.000 1.055 154 T CA -0.742 61.443 62.100 0.141 0.000 1.009 154 T CB 1.771 70.734 68.868 0.158 0.000 1.118 154 T HN 0.579 nan 8.240 nan 0.000 0.497 155 Q N 1.509 121.374 119.800 0.108 0.000 2.296 155 Q HA 0.567 4.907 4.340 -0.000 0.000 0.254 155 Q C -1.671 174.386 176.000 0.095 0.000 0.936 155 Q CA -0.749 55.121 55.803 0.112 0.000 0.834 155 Q CB 2.259 30.993 28.738 -0.008 0.000 1.340 155 Q HN 0.649 nan 8.270 nan 0.000 0.428 156 L N -0.724 120.614 121.223 0.191 0.000 2.469 156 L HA 0.981 5.321 4.340 -0.000 0.000 0.256 156 L C -1.581 175.457 176.870 0.280 0.000 1.006 156 L CA -0.716 54.228 54.840 0.173 0.000 0.832 156 L CB 2.445 44.615 42.059 0.185 0.000 1.421 156 L HN 0.678 nan 8.230 nan 0.000 0.410 157 C N 4.198 123.629 119.300 0.217 0.000 2.599 157 C HA 0.808 5.268 4.460 -0.000 0.000 0.354 157 C C -1.281 173.836 174.990 0.212 0.000 1.092 157 C CA -0.358 58.836 59.018 0.293 0.000 1.280 157 C CB 0.390 28.381 27.740 0.418 0.000 1.829 157 C HN 0.754 nan 8.230 nan 0.000 0.454 158 I N 6.550 127.245 120.570 0.209 0.000 2.433 158 I HA 0.512 4.682 4.170 -0.000 0.000 0.292 158 I C -0.344 175.871 176.117 0.163 0.000 1.001 158 I CA -0.570 60.820 61.300 0.151 0.000 1.119 158 I CB 1.482 39.515 38.000 0.056 0.000 1.289 158 I HN 0.592 nan 8.210 nan 0.000 0.438 159 L N 4.638 125.959 121.223 0.162 0.000 2.342 159 L HA 0.955 5.295 4.340 -0.000 0.000 0.271 159 L C 0.302 176.904 176.870 -0.446 0.000 1.008 159 L CA -0.357 54.519 54.840 0.061 0.000 0.818 159 L CB 2.322 44.562 42.059 0.301 0.000 1.296 159 L HN 0.845 nan 8.230 nan 0.000 0.427 160 G N -0.371 108.117 108.800 -0.521 0.000 2.451 160 G HA2 0.285 4.245 3.960 -0.000 0.000 0.292 160 G HA3 0.285 4.245 3.960 -0.000 0.000 0.292 160 G C -0.703 174.104 174.900 -0.156 0.000 1.427 160 G CA -0.158 44.425 45.100 -0.861 0.000 0.792 160 G HN 0.747 nan 8.290 nan 0.000 0.498 161 C N -0.784 118.532 119.300 0.026 0.000 2.563 161 C HA 0.824 5.284 4.460 -0.000 0.000 0.307 161 C C 0.736 175.835 174.990 0.181 0.000 1.371 161 C CA -0.131 59.072 59.018 0.310 0.000 1.772 161 C CB -1.480 26.515 27.740 0.425 0.000 2.283 161 C HN 1.876 nan 8.230 nan 0.000 0.570 162 A N 1.308 123.990 122.820 -0.231 0.000 2.555 162 A HA 0.783 5.103 4.320 -0.000 0.000 0.297 162 A C -2.959 173.968 177.584 -1.095 0.000 1.060 162 A CA -0.818 50.809 52.037 -0.683 0.000 0.710 162 A CB 0.834 19.701 19.000 -0.223 0.000 1.282 162 A HN 0.187 nan 8.150 nan 0.000 0.399 163 P HA 0.221 nan 4.420 nan 0.000 0.268 163 P C 0.246 177.240 177.300 -0.509 0.000 1.189 163 P CA 0.603 63.064 63.100 -1.065 0.000 0.771 163 P CB 0.553 31.773 31.700 -0.800 0.000 0.822 164 A N 2.933 125.555 122.820 -0.330 0.000 2.304 164 A HA 0.517 4.837 4.320 -0.000 0.000 0.271 164 A C 0.330 177.775 177.584 -0.233 0.000 1.091 164 A CA -0.624 51.265 52.037 -0.248 0.000 0.812 164 A CB -0.124 18.751 19.000 -0.207 0.000 1.056 164 A HN 0.479 nan 8.150 nan 0.000 0.489 165 I N 0.573 121.013 120.570 -0.216 0.000 2.437 165 I HA 0.573 4.743 4.170 -0.000 0.000 0.298 165 I C 0.845 176.824 176.117 -0.230 0.000 0.984 165 I CA -0.030 61.156 61.300 -0.191 0.000 1.214 165 I CB 2.064 39.979 38.000 -0.142 0.000 1.365 165 I HN 0.699 nan 8.210 nan 0.000 0.469 166 G N 3.510 112.192 108.800 -0.196 0.000 2.630 166 G HA2 0.751 4.711 3.960 -0.000 0.000 0.296 166 G HA3 0.751 4.711 3.960 -0.000 0.000 0.296 166 G C -1.495 173.354 174.900 -0.086 0.000 1.285 166 G CA -0.451 44.539 45.100 -0.184 0.000 0.958 166 G HN 0.674 nan 8.290 nan 0.000 0.479 167 E N -0.837 119.343 120.200 -0.033 0.000 2.369 167 E HA 0.704 5.054 4.350 -0.000 0.000 0.270 167 E C -1.343 175.284 176.600 0.046 0.000 0.909 167 E CA -1.015 55.356 56.400 -0.049 0.000 0.775 167 E CB 2.520 32.141 29.700 -0.131 0.000 1.270 167 E HN 0.778 nan 8.360 nan 0.000 0.445 168 H N -0.513 118.405 119.070 -0.253 0.000 2.987 168 H HA 0.236 4.792 4.556 -0.000 0.000 0.316 168 H C -1.992 173.119 175.328 -0.362 0.000 1.380 168 H CA -1.150 54.767 56.048 -0.219 0.000 1.160 168 H CB 0.043 29.770 29.762 -0.058 0.000 1.865 168 H HN 0.659 nan 8.280 nan 0.000 0.521 169 W N 1.106 122.353 121.300 -0.088 0.000 2.376 169 W HA 0.707 5.367 4.660 -0.000 0.000 0.322 169 W C 0.000 176.431 176.519 -0.147 0.000 1.160 169 W CA 0.064 57.312 57.345 -0.162 0.000 1.218 169 W CB 1.800 31.209 29.460 -0.086 0.000 1.205 169 W HN 0.878 nan 8.180 nan 0.000 0.559 170 A N 2.259 125.130 122.820 0.086 0.000 2.593 170 A HA 0.560 4.880 4.320 -0.000 0.000 0.290 170 A C -1.185 176.444 177.584 0.074 0.000 1.126 170 A CA -1.177 50.899 52.037 0.065 0.000 0.695 170 A CB 1.367 20.375 19.000 0.012 0.000 1.290 170 A HN 0.553 nan 8.150 nan 0.000 0.414 171 K N 0.790 121.223 120.400 0.054 0.000 2.447 171 K HA 0.331 4.651 4.320 -0.000 0.000 0.281 171 K C 0.617 177.238 176.600 0.035 0.000 1.031 171 K CA 0.523 56.835 56.287 0.041 0.000 1.019 171 K CB 0.157 32.676 32.500 0.031 0.000 0.918 171 K HN 0.892 nan 8.250 nan 0.000 0.476 172 G N 2.632 111.454 108.800 0.037 0.000 2.569 172 G HA2 0.031 3.991 3.960 -0.000 0.000 0.249 172 G HA3 0.031 3.991 3.960 -0.000 0.000 0.249 172 G C -0.573 174.338 174.900 0.019 0.000 1.216 172 G CA -0.598 44.520 45.100 0.031 0.000 0.845 172 G HN 0.657 nan 8.290 nan 0.000 0.568 173 T N 1.202 115.764 114.554 0.014 0.000 2.784 173 T HA 0.363 4.713 4.350 -0.000 0.000 0.291 173 T C 0.876 175.581 174.700 0.009 0.000 0.942 173 T CA 0.346 62.452 62.100 0.010 0.000 1.161 173 T CB 0.679 69.550 68.868 0.006 0.000 0.885 173 T HN 0.816 nan 8.240 nan 0.000 0.534 174 A N 4.669 127.494 122.820 0.008 0.000 2.505 174 A HA 0.386 4.706 4.320 -0.000 0.000 0.271 174 A C 1.030 178.617 177.584 0.004 0.000 1.112 174 A CA -0.679 51.361 52.037 0.006 0.000 0.781 174 A CB -0.326 18.677 19.000 0.005 0.000 1.059 174 A HN 0.910 nan 8.150 nan 0.000 0.508 175 S N 2.576 118.278 115.700 0.004 0.000 2.562 175 S HA 0.159 4.629 4.470 -0.000 0.000 0.281 175 S C 1.009 175.611 174.600 0.002 0.000 1.333 175 S CA 0.015 58.217 58.200 0.003 0.000 1.052 175 S CB 0.925 64.127 63.200 0.003 0.000 0.884 175 S HN 0.789 nan 8.310 nan 0.000 0.506 176 K N 1.672 122.073 120.400 0.001 0.000 2.283 176 K HA -0.103 4.217 4.320 -0.000 0.000 0.202 176 K C 1.994 178.594 176.600 0.000 0.000 1.048 176 K CA 1.343 57.631 56.287 0.001 0.000 0.948 176 K CB -0.538 31.963 32.500 0.000 0.000 0.742 176 K HN 0.695 nan 8.250 nan 0.000 0.458 177 S N 0.693 116.393 115.700 0.001 0.000 2.345 177 S HA -0.076 4.394 4.470 -0.000 0.000 0.220 177 S C 1.297 175.897 174.600 0.000 0.000 1.031 177 S CA 0.260 58.461 58.200 0.000 0.000 0.996 177 S CB -0.141 63.059 63.200 0.001 0.000 0.882 177 S HN 0.173 nan 8.310 nan 0.000 0.445 178 R N 2.812 123.312 120.500 0.000 0.000 2.352 178 R HA 0.449 4.789 4.340 -0.000 0.000 0.304 178 R C -2.966 173.334 176.300 -0.000 0.000 1.104 178 R CA -2.276 53.824 56.100 -0.000 0.000 0.991 178 R CB 1.070 31.369 30.300 -0.000 0.000 1.140 178 R HN 0.389 nan 8.270 nan 0.000 0.540 179 P HA 0.018 nan 4.420 nan 0.000 0.270 179 P C -0.459 176.840 177.300 -0.001 0.000 1.223 179 P CA -0.564 62.536 63.100 -0.000 0.000 0.785 179 P CB 1.025 32.725 31.700 -0.001 0.000 0.923 180 L N 2.355 123.577 121.223 -0.001 0.000 2.288 180 L HA 0.160 4.500 4.340 -0.000 0.000 0.283 180 L C 0.493 177.362 176.870 -0.003 0.000 1.072 180 L CA -0.039 54.800 54.840 -0.002 0.000 0.862 180 L CB -0.229 41.829 42.059 -0.001 0.000 1.245 180 L HN 0.403 nan 8.230 nan 0.000 0.432 181 S N 2.509 118.207 115.700 -0.003 0.000 2.552 181 S HA 0.109 4.579 4.470 -0.000 0.000 0.289 181 S C 0.208 174.805 174.600 -0.005 0.000 1.304 181 S CA -0.580 57.617 58.200 -0.004 0.000 1.063 181 S CB 0.422 63.620 63.200 -0.005 0.000 0.848 181 S HN 0.596 nan 8.310 nan 0.000 0.499 182 Q N 1.910 121.707 119.800 -0.005 0.000 2.283 182 Q HA 0.376 4.716 4.340 -0.000 0.000 0.301 182 Q C 1.402 177.397 176.000 -0.008 0.000 1.063 182 Q CA 1.879 57.678 55.803 -0.006 0.000 0.952 182 Q CB -0.171 28.564 28.738 -0.006 0.000 1.166 182 Q HN 1.328 nan 8.270 nan 0.000 0.381 183 G N 3.174 111.969 108.800 -0.009 0.000 2.397 183 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.211 183 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.211 183 G C -0.076 174.817 174.900 -0.012 0.000 1.077 183 G CA -0.044 45.049 45.100 -0.011 0.000 0.649 183 G HN 0.667 nan 8.290 nan 0.000 0.511 184 D N 0.428 120.822 120.400 -0.010 0.000 2.362 184 D HA 0.421 5.061 4.640 -0.000 0.000 0.238 184 D C 0.960 177.253 176.300 -0.012 0.000 1.212 184 D CA 0.601 54.595 54.000 -0.011 0.000 0.902 184 D CB 0.855 41.649 40.800 -0.009 0.000 1.180 184 D HN 0.625 nan 8.370 nan 0.000 0.445 185 C N 3.295 122.586 119.300 -0.016 0.000 2.585 185 C HA 0.465 4.925 4.460 -0.000 0.000 0.406 185 C C -1.962 173.018 174.990 -0.016 0.000 1.312 185 C CA -1.340 57.667 59.018 -0.019 0.000 1.924 185 C CB -0.433 27.291 27.740 -0.026 0.000 2.578 185 C HN 0.452 nan 8.230 nan 0.000 0.580 186 P HA 0.421 nan 4.420 nan 0.000 0.276 186 P C -2.803 174.490 177.300 -0.012 0.000 1.261 186 P CA -1.048 62.047 63.100 -0.008 0.000 0.800 186 P CB 0.385 32.084 31.700 -0.001 0.000 1.066 187 P HA 0.262 nan 4.420 nan 0.000 0.286 187 P C -0.759 176.552 177.300 0.018 0.000 1.261 187 P CA -0.321 62.778 63.100 -0.002 0.000 0.821 187 P CB 0.840 32.545 31.700 0.009 0.000 1.013 188 L N 1.988 123.219 121.223 0.013 0.000 2.307 188 L HA 0.466 4.806 4.340 -0.000 0.000 0.282 188 L C 0.710 177.732 176.870 0.254 0.000 1.051 188 L CA -0.076 54.820 54.840 0.093 0.000 0.804 188 L CB 0.513 42.508 42.059 -0.107 0.000 1.197 188 L HN 0.589 nan 8.230 nan 0.000 0.431 189 E N 2.430 122.822 120.200 0.320 0.000 2.246 189 E HA 0.344 4.694 4.350 -0.000 0.000 0.266 189 E C -1.438 175.191 176.600 0.049 0.000 0.880 189 E CA -0.894 55.635 56.400 0.213 0.000 0.762 189 E CB 2.394 32.130 29.700 0.060 0.000 1.180 189 E HN 0.396 nan 8.360 nan 0.000 0.416 190 L N 4.120 125.194 121.223 -0.248 0.000 2.367 190 L HA 0.320 4.660 4.340 -0.000 0.000 0.275 190 L C -0.780 175.803 176.870 -0.478 0.000 1.129 190 L CA 0.572 54.912 54.840 -0.833 0.000 0.839 190 L CB 0.432 41.940 42.059 -0.919 0.000 1.133 190 L HN 0.473 nan 8.230 nan 0.000 0.453 191 K N 4.029 124.093 120.400 -0.559 0.000 2.426 191 K HA 0.410 4.730 4.320 -0.000 0.000 0.254 191 K C -0.973 175.477 176.600 -0.251 0.000 0.936 191 K CA -0.852 55.212 56.287 -0.372 0.000 0.801 191 K CB 1.280 33.539 32.500 -0.401 0.000 1.139 191 K HN 0.600 nan 8.250 nan 0.000 0.424 192 N N 1.130 119.744 118.700 -0.143 0.000 2.515 192 N HA 0.304 5.044 4.740 -0.000 0.000 0.279 192 N C -0.407 175.082 175.510 -0.034 0.000 1.164 192 N CA 0.140 53.138 53.050 -0.087 0.000 0.982 192 N CB 1.865 40.301 38.487 -0.085 0.000 1.170 192 N HN 0.568 nan 8.380 nan 0.000 0.474 193 T N -1.010 113.525 114.554 -0.031 0.000 2.775 193 T HA 0.253 4.603 4.350 -0.000 0.000 0.320 193 T C -1.262 173.396 174.700 -0.071 0.000 1.597 193 T CA -0.598 61.486 62.100 -0.026 0.000 1.022 193 T CB 0.569 69.446 68.868 0.016 0.000 1.485 193 T HN 0.024 nan 8.240 nan 0.000 0.494 194 V N 3.569 123.444 119.914 -0.066 0.000 2.686 194 V HA 0.373 4.493 4.120 -0.000 0.000 0.295 194 V C 0.419 176.440 176.094 -0.121 0.000 1.055 194 V CA -0.421 61.827 62.300 -0.087 0.000 1.050 194 V CB 1.030 32.831 31.823 -0.037 0.000 0.984 194 V HN 0.700 nan 8.190 nan 0.000 0.482 195 L N 5.572 126.695 121.223 -0.166 0.000 2.312 195 L HA 0.326 4.666 4.340 -0.000 0.000 0.287 195 L C 0.522 177.351 176.870 -0.069 0.000 1.091 195 L CA 0.000 54.691 54.840 -0.249 0.000 0.846 195 L CB 0.054 41.847 42.059 -0.444 0.000 1.219 195 L HN 0.721 nan 8.230 nan 0.000 0.439 196 E N 1.330 121.493 120.200 -0.061 0.000 2.314 196 E HA 0.162 4.512 4.350 -0.000 0.000 0.262 196 E C -0.767 175.861 176.600 0.048 0.000 1.093 196 E CA -0.880 55.519 56.400 -0.002 0.000 0.908 196 E CB 1.105 30.718 29.700 -0.145 0.000 1.091 196 E HN 0.373 nan 8.360 nan 0.000 0.425 197 D N -0.718 119.745 120.400 0.104 0.000 2.424 197 D HA 0.236 4.876 4.640 -0.000 0.000 0.244 197 D C 0.827 177.162 176.300 0.059 0.000 1.134 197 D CA 1.597 55.653 54.000 0.093 0.000 0.881 197 D CB 0.490 41.357 40.800 0.113 0.000 1.191 197 D HN 0.554 nan 8.370 nan 0.000 0.445 198 G N 3.312 112.168 108.800 0.093 0.000 2.284 198 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 198 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 198 G C 0.056 175.029 174.900 0.122 0.000 1.009 198 G CA 0.011 45.164 45.100 0.088 0.000 0.625 198 G HN 0.637 nan 8.290 nan 0.000 0.501 199 D N 2.044 122.522 120.400 0.130 0.000 2.423 199 D HA 0.385 5.025 4.640 -0.000 0.000 0.238 199 D C 1.172 177.657 176.300 0.308 0.000 1.142 199 D CA 0.395 54.489 54.000 0.157 0.000 0.884 199 D CB 0.426 41.258 40.800 0.052 0.000 1.199 199 D HN 0.140 nan 8.370 nan 0.000 0.438 200 M N 1.302 121.054 119.600 0.254 0.000 2.274 200 M HA 0.206 4.686 4.480 -0.000 0.000 0.344 200 M C 0.293 176.777 176.300 0.307 0.000 1.161 200 M CA -0.864 54.582 55.300 0.244 0.000 1.126 200 M CB 1.134 33.840 32.600 0.176 0.000 1.522 200 M HN 0.154 nan 8.290 nan 0.000 0.461 201 V N -0.680 119.327 119.914 0.156 0.000 3.134 201 V HA 0.445 4.565 4.120 -0.000 0.000 0.313 201 V C -0.142 176.051 176.094 0.166 0.000 1.069 201 V CA -1.049 61.319 62.300 0.113 0.000 1.048 201 V CB 1.042 32.771 31.823 -0.157 0.000 1.119 201 V HN 0.863 nan 8.190 nan 0.000 0.461 202 D N 1.238 121.773 120.400 0.226 0.000 2.450 202 D HA 0.185 4.824 4.640 -0.000 0.000 0.247 202 D C 1.135 177.484 176.300 0.082 0.000 1.162 202 D CA 0.768 54.877 54.000 0.181 0.000 0.879 202 D CB 1.206 42.099 40.800 0.154 0.000 1.163 202 D HN 0.964 nan 8.370 nan 0.000 0.472 203 T N 0.666 115.210 114.554 -0.016 0.000 3.054 203 T HA 0.390 4.740 4.350 -0.000 0.000 0.255 203 T C 1.372 176.074 174.700 0.003 0.000 1.035 203 T CA 0.105 62.075 62.100 -0.217 0.000 0.941 203 T CB 0.315 68.547 68.868 -1.059 0.000 1.026 203 T HN 0.704 nan 8.240 nan 0.000 0.533 204 G N 0.568 109.402 108.800 0.056 0.000 2.192 204 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.193 204 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.193 204 G C 0.182 175.034 174.900 -0.080 0.000 0.999 204 G CA -0.179 44.912 45.100 -0.016 0.000 0.659 204 G HN 0.511 nan 8.290 nan 0.000 0.503 205 Y N 1.333 121.709 120.300 0.127 0.000 2.555 205 Y HA 0.466 5.016 4.550 0.000 0.000 0.259 205 Y C 1.573 177.657 175.900 0.307 0.000 1.179 205 Y CA 0.771 58.999 58.100 0.213 0.000 1.230 205 Y CB 0.888 39.462 38.460 0.189 0.000 1.146 205 Y HN 1.065 nan 8.280 nan 0.000 0.526 206 G N 0.737 109.729 108.800 0.319 0.000 2.730 206 G HA2 0.078 4.038 3.960 -0.000 0.000 0.686 206 G HA3 0.078 4.038 3.960 -0.000 0.000 0.686 206 G C -0.678 174.407 174.900 0.308 0.000 1.343 206 G CA -0.674 44.581 45.100 0.257 0.000 0.826 206 G HN 0.531 nan 8.290 nan 0.000 0.582 207 A N 1.361 124.331 122.820 0.250 0.000 2.444 207 A HA 0.819 5.139 4.320 -0.000 0.000 0.332 207 A C 0.506 178.225 177.584 0.226 0.000 1.430 207 A CA 0.856 53.047 52.037 0.256 0.000 0.975 207 A CB -0.455 18.704 19.000 0.265 0.000 1.147 207 A HN 1.984 nan 8.150 nan 0.000 0.524 208 M N -0.122 119.476 119.600 -0.004 0.000 2.843 208 M HA 0.580 5.060 4.480 -0.000 0.000 0.273 208 M C -1.448 174.691 176.300 -0.268 0.000 1.286 208 M CA -0.867 54.378 55.300 -0.091 0.000 0.807 208 M CB 1.406 33.860 32.600 -0.242 0.000 1.684 208 M HN 0.192 nan 8.290 nan 0.000 0.458 209 D N 0.645 120.986 120.400 -0.099 0.000 2.500 209 D HA 0.359 4.999 4.640 -0.000 0.000 0.219 209 D C -0.035 176.205 176.300 -0.101 0.000 1.137 209 D CA -0.304 53.679 54.000 -0.028 0.000 0.946 209 D CB -0.162 40.710 40.800 0.121 0.000 1.022 209 D HN 0.552 nan 8.370 nan 0.000 0.518 210 F N 1.087 121.094 119.950 0.095 0.000 2.250 210 F HA -0.199 4.328 4.527 -0.000 0.000 0.301 210 F C 2.694 178.525 175.800 0.051 0.000 1.077 210 F CA 1.060 59.099 58.000 0.065 0.000 1.348 210 F CB -0.347 38.680 39.000 0.044 0.000 1.040 210 F HN 0.351 nan 8.300 nan 0.000 0.509 211 S N -1.044 114.776 115.700 0.200 0.000 2.453 211 S HA -0.139 4.331 4.470 -0.000 0.000 0.231 211 S C 1.765 176.418 174.600 0.088 0.000 1.005 211 S CA 1.317 59.596 58.200 0.132 0.000 0.949 211 S CB -0.946 62.318 63.200 0.107 0.000 0.774 211 S HN 0.472 nan 8.310 nan 0.000 0.510 212 T N -2.457 112.142 114.554 0.074 0.000 3.010 212 T HA 0.413 4.763 4.350 -0.000 0.000 0.257 212 T C 1.089 175.813 174.700 0.039 0.000 1.020 212 T CA -0.254 61.877 62.100 0.052 0.000 0.938 212 T CB 0.030 68.929 68.868 0.050 0.000 1.049 212 T HN 0.218 nan 8.240 nan 0.000 0.522 213 L N 0.529 121.773 121.223 0.036 0.000 2.609 213 L HA 0.484 4.824 4.340 -0.000 0.000 0.230 213 L C 0.430 177.321 176.870 0.035 0.000 1.087 213 L CA 0.638 55.489 54.840 0.019 0.000 0.874 213 L CB 0.169 42.217 42.059 -0.019 0.000 1.114 213 L HN 0.319 nan 8.230 nan 0.000 0.488 214 Q N -0.595 119.246 119.800 0.069 0.000 2.347 214 Q HA 0.188 4.528 4.340 -0.000 0.000 0.265 214 Q C -0.311 175.719 176.000 0.051 0.000 1.024 214 Q CA -0.287 55.557 55.803 0.069 0.000 0.731 214 Q CB 1.524 30.336 28.738 0.124 0.000 1.245 214 Q HN -0.012 nan 8.270 nan 0.000 0.472 215 D N 0.398 120.812 120.400 0.023 0.000 2.277 215 D HA -0.094 4.546 4.640 -0.000 0.000 0.208 215 D C 1.274 177.576 176.300 0.004 0.000 0.962 215 D CA 1.103 55.111 54.000 0.014 0.000 0.865 215 D CB 0.391 41.192 40.800 0.002 0.000 0.939 215 D HN 0.442 nan 8.370 nan 0.000 0.510 216 T N 0.504 115.052 114.554 -0.011 0.000 2.788 216 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 216 T C 0.898 175.585 174.700 -0.021 0.000 1.044 216 T CA 0.921 62.999 62.100 -0.036 0.000 1.139 216 T CB -0.137 68.686 68.868 -0.075 0.000 0.867 216 T HN 0.184 nan 8.240 nan 0.000 0.454 217 K N -0.939 119.464 120.400 0.004 0.000 3.160 217 K HA -0.159 4.161 4.320 -0.000 0.000 0.280 217 K C -0.194 176.419 176.600 0.021 0.000 1.154 217 K CA 0.483 56.799 56.287 0.049 0.000 0.822 217 K CB -2.307 30.241 32.500 0.080 0.000 1.239 217 K HN 0.472 nan 8.250 nan 0.000 0.489 218 C N -0.523 118.690 119.300 -0.145 0.000 3.613 218 C HA 0.138 4.598 4.460 -0.000 0.000 0.277 218 C C 1.262 175.966 174.990 -0.476 0.000 2.235 218 C CA -0.748 58.015 59.018 -0.424 0.000 1.657 218 C CB 0.152 27.676 27.740 -0.360 0.000 3.412 218 C HN 0.326 nan 8.230 nan 0.000 0.432 219 E N 1.412 121.416 120.200 -0.327 0.000 2.400 219 E HA 0.136 4.486 4.350 -0.000 0.000 0.195 219 E C 0.746 177.113 176.600 -0.388 0.000 1.012 219 E CA 0.840 57.021 56.400 -0.364 0.000 0.875 219 E CB 0.683 30.309 29.700 -0.123 0.000 0.859 219 E HN 0.645 nan 8.360 nan 0.000 0.498 220 V N -2.473 117.242 119.914 -0.333 0.000 3.159 220 V HA 0.561 4.681 4.120 -0.000 0.000 0.308 220 V C -2.932 173.080 176.094 -0.136 0.000 1.190 220 V CA -3.041 58.995 62.300 -0.441 0.000 1.037 220 V CB 1.760 33.044 31.823 -0.898 0.000 1.060 220 V HN -0.286 nan 8.190 nan 0.000 0.437 221 P HA 0.093 nan 4.420 nan 0.000 0.269 221 P C 0.730 178.046 177.300 0.027 0.000 1.205 221 P CA -0.004 63.105 63.100 0.016 0.000 0.780 221 P CB 0.379 32.091 31.700 0.020 0.000 0.858 222 L N 2.299 123.500 121.223 -0.037 0.000 2.043 222 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 222 L C 1.636 178.538 176.870 0.053 0.000 1.075 222 L CA 2.281 57.080 54.840 -0.069 0.000 0.752 222 L CB -1.446 40.490 42.059 -0.205 0.000 0.891 222 L HN 0.478 nan 8.230 nan 0.000 0.432 223 D N -1.167 119.289 120.400 0.092 0.000 2.348 223 D HA -0.166 4.474 4.640 -0.000 0.000 0.216 223 D C 1.574 177.945 176.300 0.118 0.000 0.970 223 D CA 1.341 55.453 54.000 0.188 0.000 0.889 223 D CB -0.373 40.608 40.800 0.301 0.000 0.912 223 D HN 0.596 nan 8.370 nan 0.000 0.524 224 I N -3.779 116.801 120.570 0.017 0.000 4.240 224 I HA 0.314 4.484 4.170 -0.000 0.000 0.331 224 I C 1.522 177.574 176.117 -0.108 0.000 1.381 224 I CA -0.730 60.532 61.300 -0.062 0.000 1.136 224 I CB -0.113 37.733 38.000 -0.258 0.000 1.137 224 I HN 0.005 nan 8.210 nan 0.000 0.411 225 C N 1.672 120.946 119.300 -0.044 0.000 2.388 225 C HA -0.150 4.310 4.460 -0.000 0.000 0.277 225 C C 2.266 177.308 174.990 0.087 0.000 1.210 225 C CA 1.577 60.596 59.018 0.001 0.000 1.743 225 C CB -0.587 27.195 27.740 0.070 0.000 2.047 225 C HN 0.632 nan 8.230 nan 0.000 0.458 226 Q N 0.380 120.243 119.800 0.105 0.000 2.175 226 Q HA 0.299 4.639 4.340 -0.000 0.000 0.225 226 Q C 0.401 176.480 176.000 0.132 0.000 0.837 226 Q CA 0.050 55.925 55.803 0.120 0.000 1.032 226 Q CB 0.879 29.669 28.738 0.087 0.000 1.137 226 Q HN 0.652 nan 8.270 nan 0.000 0.483 227 S N -0.103 115.695 115.700 0.162 0.000 2.713 227 S HA 0.666 5.136 4.470 -0.000 0.000 0.296 227 S C -0.006 174.713 174.600 0.199 0.000 1.114 227 S CA -0.519 57.773 58.200 0.153 0.000 0.997 227 S CB 1.014 64.298 63.200 0.141 0.000 1.249 227 S HN 0.116 nan 8.310 nan 0.000 0.534 228 I N 0.607 121.257 120.570 0.132 0.000 2.478 228 I HA 0.311 4.481 4.170 -0.000 0.000 0.287 228 I C -1.213 174.957 176.117 0.089 0.000 1.042 228 I CA -0.127 61.208 61.300 0.058 0.000 1.067 228 I CB 1.401 39.306 38.000 -0.159 0.000 1.233 228 I HN 0.518 nan 8.210 nan 0.000 0.431 229 C N 6.018 125.433 119.300 0.190 0.000 2.265 229 C HA 0.467 4.927 4.460 -0.000 0.000 0.332 229 C C 0.422 175.534 174.990 0.202 0.000 1.248 229 C CA -0.872 58.294 59.018 0.246 0.000 1.727 229 C CB -0.655 27.311 27.740 0.377 0.000 2.348 229 C HN 0.648 nan 8.230 nan 0.000 0.519 230 K N 2.026 122.557 120.400 0.219 0.000 2.123 230 K HA 0.552 4.872 4.320 -0.000 0.000 0.248 230 K C -1.170 175.655 176.600 0.375 0.000 0.969 230 K CA -0.560 55.844 56.287 0.194 0.000 0.882 230 K CB 1.702 34.196 32.500 -0.009 0.000 1.080 230 K HN 0.609 nan 8.250 nan 0.000 0.441 231 Y N 1.537 121.918 120.300 0.134 0.000 2.391 231 Y HA 0.307 4.857 4.550 -0.000 0.000 0.341 231 Y C -2.651 173.252 175.900 0.005 0.000 0.965 231 Y CA -2.642 55.553 58.100 0.158 0.000 1.067 231 Y CB 1.595 40.146 38.460 0.151 0.000 1.199 231 Y HN 0.415 nan 8.280 nan 0.000 0.450 232 P HA -0.071 nan 4.420 nan 0.000 0.264 232 P C -0.694 176.177 177.300 -0.715 0.000 1.179 232 P CA 0.577 63.213 63.100 -0.773 0.000 0.763 232 P CB 0.509 31.438 31.700 -1.286 0.000 0.806 233 D N 2.513 122.648 120.400 -0.442 0.000 2.639 233 D HA 0.060 4.700 4.640 -0.000 0.000 0.233 233 D C 0.594 176.790 176.300 -0.174 0.000 1.161 233 D CA -0.299 53.572 54.000 -0.214 0.000 1.003 233 D CB -0.414 40.308 40.800 -0.129 0.000 1.034 233 D HN 0.293 nan 8.370 nan 0.000 0.514 234 Y N 0.766 121.014 120.300 -0.087 0.000 2.193 234 Y HA -0.236 4.314 4.550 0.000 0.000 0.285 234 Y C 2.290 178.174 175.900 -0.027 0.000 1.166 234 Y CA 0.827 58.890 58.100 -0.062 0.000 1.181 234 Y CB -0.114 38.312 38.460 -0.056 0.000 0.976 234 Y HN 0.294 nan 8.280 nan 0.000 0.520 235 L N -0.214 121.102 121.223 0.156 0.000 1.970 235 L HA -0.309 4.031 4.340 -0.000 0.000 0.212 235 L C 2.692 179.590 176.870 0.046 0.000 1.071 235 L CA 2.089 56.983 54.840 0.091 0.000 0.751 235 L CB -0.698 41.409 42.059 0.080 0.000 0.889 235 L HN 0.268 nan 8.230 nan 0.000 0.432 236 Q N -0.165 119.646 119.800 0.018 0.000 2.170 236 Q HA -0.213 4.127 4.340 -0.000 0.000 0.203 236 Q C 2.172 178.170 176.000 -0.004 0.000 0.976 236 Q CA 1.589 57.390 55.803 -0.004 0.000 0.858 236 Q CB -0.050 28.671 28.738 -0.028 0.000 0.907 236 Q HN 0.464 nan 8.270 nan 0.000 0.433 237 M N -0.445 119.149 119.600 -0.009 0.000 2.394 237 M HA -0.042 4.438 4.480 -0.000 0.000 0.264 237 M C 1.862 178.177 176.300 0.025 0.000 1.073 237 M CA 0.899 56.195 55.300 -0.008 0.000 1.111 237 M CB 0.284 32.860 32.600 -0.040 0.000 1.401 237 M HN 0.175 nan 8.290 nan 0.000 0.448 238 S N 0.536 116.259 115.700 0.038 0.000 2.425 238 S HA 0.084 4.554 4.470 -0.000 0.000 0.225 238 S C 2.007 176.620 174.600 0.021 0.000 1.024 238 S CA 0.958 59.180 58.200 0.037 0.000 0.951 238 S CB -0.046 63.179 63.200 0.042 0.000 0.796 238 S HN 0.528 nan 8.310 nan 0.000 0.498 239 A N 1.285 124.117 122.820 0.020 0.000 2.067 239 A HA 0.075 4.395 4.320 -0.000 0.000 0.217 239 A C 0.774 178.365 177.584 0.012 0.000 1.156 239 A CA 0.193 52.238 52.037 0.012 0.000 0.683 239 A CB -0.489 18.517 19.000 0.011 0.000 0.808 239 A HN 0.427 nan 8.150 nan 0.000 0.455 240 D N 0.571 120.983 120.400 0.020 0.000 2.648 240 D HA 0.000 4.640 4.640 -0.000 0.000 0.229 240 D C -0.638 175.682 176.300 0.033 0.000 1.119 240 D CA -0.481 53.538 54.000 0.031 0.000 0.850 240 D CB 0.864 41.697 40.800 0.055 0.000 1.169 240 D HN 0.161 nan 8.370 nan 0.000 0.489 241 P HA -0.215 nan 4.420 nan 0.000 0.214 241 P C 0.975 178.245 177.300 -0.049 0.000 1.163 241 P CA 1.556 64.594 63.100 -0.103 0.000 0.883 241 P CB -0.082 31.438 31.700 -0.299 0.000 0.788 242 Y N -0.327 120.083 120.300 0.184 0.000 2.314 242 Y HA 0.199 4.749 4.550 -0.000 0.000 0.294 242 Y C 1.912 177.981 175.900 0.282 0.000 1.119 242 Y CA 0.890 59.138 58.100 0.246 0.000 1.179 242 Y CB -0.705 37.864 38.460 0.181 0.000 1.025 242 Y HN 0.082 nan 8.280 nan 0.000 0.541 243 G N 0.596 109.596 108.800 0.333 0.000 2.212 243 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.255 243 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.255 243 G C 0.162 175.239 174.900 0.295 0.000 1.062 243 G CA 0.445 45.701 45.100 0.261 0.000 0.815 243 G HN 0.363 nan 8.290 nan 0.000 0.497 244 D N 0.058 120.626 120.400 0.279 0.000 2.305 244 D HA 0.054 4.694 4.640 -0.000 0.000 0.206 244 D C 2.399 178.723 176.300 0.040 0.000 0.974 244 D CA 0.998 55.154 54.000 0.260 0.000 0.871 244 D CB 0.017 40.993 40.800 0.293 0.000 0.947 244 D HN 0.402 nan 8.370 nan 0.000 0.516 245 S N 0.524 116.225 115.700 0.003 0.000 2.382 245 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 245 S C 1.149 175.643 174.600 -0.177 0.000 1.027 245 S CA 0.875 59.010 58.200 -0.109 0.000 0.991 245 S CB -0.134 63.023 63.200 -0.072 0.000 0.823 245 S HN 0.444 nan 8.310 nan 0.000 0.469 246 M N -0.605 118.913 119.600 -0.136 0.000 2.310 246 M HA 0.423 4.903 4.480 -0.000 0.000 0.242 246 M C -1.248 175.046 176.300 -0.010 0.000 1.000 246 M CA -0.677 54.523 55.300 -0.167 0.000 0.970 246 M CB 0.693 33.258 32.600 -0.058 0.000 2.191 246 M HN 0.002 nan 8.290 nan 0.000 0.470 247 F N 1.272 121.324 119.950 0.170 0.000 2.708 247 F HA 0.761 5.288 4.527 0.000 0.000 0.300 247 F C -1.023 174.940 175.800 0.273 0.000 1.118 247 F CA -1.364 56.743 58.000 0.177 0.000 1.307 247 F CB -0.048 39.047 39.000 0.159 0.000 0.986 247 F HN 0.510 nan 8.300 nan 0.000 0.522 248 F N 1.219 121.320 119.950 0.252 0.000 2.652 248 F HA 0.519 5.046 4.527 -0.000 0.000 0.320 248 F C -1.872 173.981 175.800 0.089 0.000 1.115 248 F CA -1.628 56.486 58.000 0.191 0.000 1.053 248 F CB 0.965 40.119 39.000 0.257 0.000 1.297 248 F HN 0.129 nan 8.300 nan 0.000 0.471 249 C N 7.606 126.565 119.300 -0.568 0.000 2.811 249 C HA 0.874 5.334 4.460 -0.000 0.000 0.352 249 C C -2.300 172.372 174.990 -0.530 0.000 1.098 249 C CA -0.561 58.238 59.018 -0.365 0.000 1.295 249 C CB 0.499 28.186 27.740 -0.089 0.000 1.758 249 C HN 0.789 nan 8.230 nan 0.000 0.488 250 L N 6.347 127.341 121.223 -0.382 0.000 2.438 250 L HA 0.779 5.119 4.340 -0.000 0.000 0.270 250 L C -0.074 176.700 176.870 -0.159 0.000 0.972 250 L CA -0.090 54.540 54.840 -0.350 0.000 0.831 250 L CB 1.804 43.585 42.059 -0.464 0.000 1.273 250 L HN 0.891 nan 8.230 nan 0.000 0.405 251 R N 2.255 122.668 120.500 -0.145 0.000 2.808 251 R HA 0.963 5.303 4.340 -0.000 0.000 0.272 251 R C -0.965 175.296 176.300 -0.065 0.000 0.995 251 R CA -1.118 54.946 56.100 -0.059 0.000 0.917 251 R CB 2.260 32.524 30.300 -0.059 0.000 1.217 251 R HN 0.487 nan 8.270 nan 0.000 0.471 252 R N 1.350 121.844 120.500 -0.010 0.000 2.879 252 R HA 0.117 4.457 4.340 -0.000 0.000 0.291 252 R C -1.661 174.665 176.300 0.044 0.000 1.246 252 R CA -0.283 55.814 56.100 -0.006 0.000 1.083 252 R CB 1.185 31.460 30.300 -0.041 0.000 1.274 252 R HN 0.982 nan 8.270 nan 0.000 0.393 253 E N 3.785 124.023 120.200 0.064 0.000 2.359 253 E HA 0.509 4.859 4.350 -0.000 0.000 0.266 253 E C -1.370 175.277 176.600 0.079 0.000 0.920 253 E CA -1.058 55.398 56.400 0.094 0.000 0.788 253 E CB 2.648 32.428 29.700 0.133 0.000 1.279 253 E HN 0.573 nan 8.360 nan 0.000 0.438 254 Q N 0.874 120.730 119.800 0.093 0.000 2.617 254 Q HA 0.513 4.853 4.340 -0.000 0.000 0.270 254 Q C -1.419 174.651 176.000 0.117 0.000 0.967 254 Q CA -1.107 54.752 55.803 0.094 0.000 0.887 254 Q CB 1.474 30.265 28.738 0.087 0.000 1.516 254 Q HN 0.608 nan 8.270 nan 0.000 0.395 255 L N -1.254 120.048 121.223 0.131 0.000 3.064 255 L HA 0.893 5.233 4.340 -0.000 0.000 0.282 255 L C -1.674 175.339 176.870 0.238 0.000 1.045 255 L CA -0.869 54.058 54.840 0.144 0.000 0.986 255 L CB 0.608 42.703 42.059 0.060 0.000 1.571 255 L HN 1.130 nan 8.230 nan 0.000 0.377 256 F N -1.311 118.648 119.950 0.015 0.000 2.770 256 F HA 0.885 5.412 4.527 0.000 0.000 0.313 256 F C -1.073 174.731 175.800 0.006 0.000 1.154 256 F CA -0.625 57.378 58.000 0.006 0.000 0.923 256 F CB 0.950 39.951 39.000 0.002 0.000 1.301 256 F HN 0.901 nan 8.300 nan 0.000 0.449 257 A N 2.673 125.571 122.820 0.131 0.000 2.310 257 A HA 0.588 4.908 4.320 -0.000 0.000 0.300 257 A C 0.836 178.418 177.584 -0.004 0.000 1.269 257 A CA -0.319 51.740 52.037 0.038 0.000 0.909 257 A CB 0.673 19.817 19.000 0.240 0.000 1.144 257 A HN 0.936 nan 8.150 nan 0.000 0.540 258 R N 1.830 122.146 120.500 -0.307 0.000 2.048 258 R HA 0.086 4.426 4.340 -0.000 0.000 0.224 258 R C -0.169 175.814 176.300 -0.529 0.000 1.163 258 R CA 1.544 57.459 56.100 -0.309 0.000 0.956 258 R CB -0.180 29.964 30.300 -0.259 0.000 0.849 258 R HN 0.831 nan 8.270 nan 0.000 0.435 259 H N -1.773 116.999 119.070 -0.496 0.000 2.690 259 H HA 0.386 4.942 4.556 0.000 0.000 0.368 259 H C -1.226 173.733 175.328 -0.616 0.000 1.150 259 H CA -0.599 54.978 56.048 -0.785 0.000 1.174 259 H CB 1.492 30.612 29.762 -1.070 0.000 1.684 259 H HN 0.025 nan 8.280 nan 0.000 0.538 260 F N 2.204 121.841 119.950 -0.521 0.000 2.411 260 F HA 0.300 4.827 4.527 -0.000 0.000 0.352 260 F C -0.491 175.208 175.800 -0.169 0.000 1.123 260 F CA -0.792 57.034 58.000 -0.291 0.000 1.044 260 F CB 1.245 40.162 39.000 -0.137 0.000 1.135 260 F HN 0.213 nan 8.300 nan 0.000 0.461 261 W N 1.463 122.986 121.300 0.373 0.000 2.967 261 W HA 0.347 5.007 4.660 0.000 0.000 0.342 261 W C -0.677 176.006 176.519 0.274 0.000 1.162 261 W CA -1.114 56.407 57.345 0.293 0.000 1.085 261 W CB 1.332 30.953 29.460 0.268 0.000 1.460 261 W HN 0.415 nan 8.180 nan 0.000 0.584 262 N N 0.300 119.274 118.700 0.456 0.000 2.518 262 N HA 0.490 5.230 4.740 -0.000 0.000 0.284 262 N C -0.804 174.762 175.510 0.093 0.000 1.230 262 N CA -0.629 52.537 53.050 0.193 0.000 0.941 262 N CB 1.208 39.774 38.487 0.132 0.000 1.219 262 N HN -0.032 nan 8.380 nan 0.000 0.560 263 R N 0.906 121.392 120.500 -0.022 0.000 2.480 263 R HA 0.424 4.764 4.340 -0.000 0.000 0.306 263 R C -0.998 175.258 176.300 -0.072 0.000 0.958 263 R CA -0.622 55.446 56.100 -0.054 0.000 0.861 263 R CB 1.436 31.697 30.300 -0.065 0.000 1.171 263 R HN 0.595 nan 8.270 nan 0.000 0.445 264 A N 1.295 124.068 122.820 -0.078 0.000 2.371 264 A HA 0.713 5.033 4.320 -0.000 0.000 0.257 264 A C 0.530 178.071 177.584 -0.072 0.000 1.089 264 A CA 0.689 52.684 52.037 -0.070 0.000 0.794 264 A CB 0.464 19.421 19.000 -0.072 0.000 1.029 264 A HN 0.865 nan 8.150 nan 0.000 0.488 265 G N -0.243 108.520 108.800 -0.061 0.000 2.354 265 G HA2 0.467 4.427 3.960 -0.000 0.000 0.582 265 G HA3 0.467 4.427 3.960 -0.000 0.000 0.582 265 G C -0.250 174.619 174.900 -0.051 0.000 1.316 265 G CA -0.089 44.977 45.100 -0.056 0.000 0.995 265 G HN 1.956 nan 8.290 nan 0.000 0.573 266 T N -1.003 113.525 114.554 -0.044 0.000 2.909 266 T HA 0.617 4.967 4.350 -0.000 0.000 0.289 266 T C 0.802 175.477 174.700 -0.042 0.000 1.005 266 T CA -0.639 61.437 62.100 -0.039 0.000 1.084 266 T CB 1.102 69.952 68.868 -0.030 0.000 0.975 266 T HN 0.590 nan 8.240 nan 0.000 0.509 267 M N 3.211 122.786 119.600 -0.042 0.000 2.184 267 M HA 0.235 4.715 4.480 -0.000 0.000 0.351 267 M C 1.652 177.934 176.300 -0.030 0.000 1.395 267 M CA -0.399 54.875 55.300 -0.043 0.000 1.117 267 M CB 0.290 32.863 32.600 -0.044 0.000 1.708 267 M HN 1.092 nan 8.290 nan 0.000 0.468 268 G N 3.527 112.308 108.800 -0.031 0.000 2.453 268 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.215 268 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.215 268 G C 0.248 175.138 174.900 -0.017 0.000 1.201 268 G CA 0.329 45.415 45.100 -0.023 0.000 0.784 268 G HN 0.614 nan 8.290 nan 0.000 0.545 269 D N 1.081 121.470 120.400 -0.018 0.000 2.264 269 D HA 0.354 4.994 4.640 -0.000 0.000 0.250 269 D C -0.112 176.186 176.300 -0.003 0.000 1.113 269 D CA 0.221 54.215 54.000 -0.010 0.000 0.871 269 D CB 1.356 42.150 40.800 -0.011 0.000 1.167 269 D HN -0.005 nan 8.370 nan 0.000 0.447 270 T N 0.740 115.299 114.554 0.009 0.000 2.817 270 T HA 0.216 4.566 4.350 -0.000 0.000 0.293 270 T C 0.633 175.362 174.700 0.048 0.000 0.964 270 T CA -0.749 61.366 62.100 0.025 0.000 1.085 270 T CB 1.172 70.058 68.868 0.030 0.000 0.921 270 T HN 0.023 nan 8.240 nan 0.000 0.502 271 V N 6.240 126.195 119.914 0.069 0.000 2.450 271 V HA 0.102 4.222 4.120 -0.000 0.000 0.281 271 V C -1.801 174.414 176.094 0.202 0.000 1.019 271 V CA -1.402 60.972 62.300 0.123 0.000 1.062 271 V CB -0.561 31.326 31.823 0.108 0.000 0.979 271 V HN 0.755 nan 8.190 nan 0.000 0.477 272 P HA -0.011 nan 4.420 nan 0.000 0.261 272 P C 0.845 178.176 177.300 0.050 0.000 1.173 272 P CA 0.166 63.313 63.100 0.078 0.000 0.760 272 P CB 0.432 32.161 31.700 0.047 0.000 0.783 273 Q N 1.729 121.481 119.800 -0.080 0.000 2.226 273 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 273 Q C 1.554 177.331 176.000 -0.372 0.000 0.975 273 Q CA 1.861 57.449 55.803 -0.357 0.000 0.866 273 Q CB -0.359 28.236 28.738 -0.238 0.000 0.915 273 Q HN 0.603 nan 8.270 nan 0.000 0.440 274 S N -0.558 115.044 115.700 -0.162 0.000 2.660 274 S HA 0.030 4.500 4.470 -0.000 0.000 0.228 274 S C 1.468 176.030 174.600 -0.064 0.000 0.966 274 S CA 0.272 58.406 58.200 -0.109 0.000 0.940 274 S CB -0.153 63.015 63.200 -0.054 0.000 0.773 274 S HN 0.278 nan 8.310 nan 0.000 0.535 275 L N 0.205 121.405 121.223 -0.038 0.000 2.766 275 L HA 0.425 4.765 4.340 -0.000 0.000 0.242 275 L C -0.095 176.898 176.870 0.206 0.000 1.136 275 L CA -0.456 54.441 54.840 0.095 0.000 0.933 275 L CB 0.111 42.269 42.059 0.165 0.000 1.241 275 L HN 0.600 nan 8.230 nan 0.000 0.522 276 Y N -2.852 117.455 120.300 0.011 0.000 2.750 276 Y HA 0.577 5.127 4.550 -0.000 0.000 0.335 276 Y C -1.224 174.683 175.900 0.011 0.000 1.252 276 Y CA -1.680 56.428 58.100 0.013 0.000 1.064 276 Y CB 0.797 39.268 38.460 0.018 0.000 1.321 276 Y HN -0.315 nan 8.280 nan 0.000 0.451 277 I N 2.519 123.215 120.570 0.209 0.000 2.339 277 I HA 0.356 4.526 4.170 -0.000 0.000 0.290 277 I C -0.078 176.169 176.117 0.217 0.000 0.994 277 I CA -1.368 59.992 61.300 0.100 0.000 1.191 277 I CB 1.139 39.181 38.000 0.071 0.000 1.343 277 I HN 0.654 nan 8.210 nan 0.000 0.458 278 K N 3.271 123.759 120.400 0.146 0.000 2.440 278 K HA 0.325 4.645 4.320 -0.000 0.000 0.270 278 K C 0.686 177.359 176.600 0.123 0.000 0.980 278 K CA 0.153 56.556 56.287 0.194 0.000 0.953 278 K CB 0.866 33.433 32.500 0.112 0.000 0.925 278 K HN 0.899 nan 8.250 nan 0.000 0.497 279 G N 0.327 109.192 108.800 0.109 0.000 3.122 279 G HA2 0.506 4.466 3.960 -0.000 0.000 0.180 279 G HA3 0.506 4.466 3.960 -0.000 0.000 0.180 279 G C -0.843 174.088 174.900 0.052 0.000 1.279 279 G CA -0.424 44.717 45.100 0.068 0.000 0.987 279 G HN 0.603 nan 8.290 nan 0.000 0.589 280 T N -3.425 111.152 114.554 0.038 0.000 2.901 280 T HA 0.707 5.057 4.350 -0.000 0.000 0.293 280 T C 0.732 175.447 174.700 0.025 0.000 1.084 280 T CA 0.485 62.603 62.100 0.030 0.000 1.008 280 T CB 1.324 70.206 68.868 0.024 0.000 1.170 280 T HN 2.346 nan 8.240 nan 0.000 0.509 281 G N 1.813 110.625 108.800 0.021 0.000 2.552 281 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.265 281 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.265 281 G C 0.964 175.874 174.900 0.016 0.000 1.234 281 G CA 0.956 46.065 45.100 0.016 0.000 0.944 281 G HN 1.589 nan 8.290 nan 0.000 0.568 282 M N -0.641 118.966 119.600 0.013 0.000 2.202 282 M HA 0.082 4.562 4.480 -0.000 0.000 0.262 282 M C 2.196 178.501 176.300 0.008 0.000 1.063 282 M CA 2.513 57.819 55.300 0.009 0.000 1.097 282 M CB -0.263 32.342 32.600 0.009 0.000 1.382 282 M HN 0.406 nan 8.290 nan 0.000 0.413 283 R N 0.732 121.240 120.500 0.013 0.000 2.328 283 R HA 0.205 4.545 4.340 -0.000 0.000 0.200 283 R C 2.061 178.377 176.300 0.026 0.000 0.983 283 R CA 0.392 56.500 56.100 0.013 0.000 1.062 283 R CB -0.198 30.114 30.300 0.020 0.000 0.956 283 R HN 0.610 nan 8.270 nan 0.000 0.479 284 A N 0.120 122.958 122.820 0.029 0.000 1.872 284 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 284 A C 1.154 178.777 177.584 0.066 0.000 1.187 284 A CA 0.972 53.039 52.037 0.049 0.000 0.614 284 A CB 0.120 19.143 19.000 0.038 0.000 0.826 284 A HN 0.207 nan 8.150 nan 0.000 0.442 285 S N 0.402 116.121 115.700 0.031 0.000 2.482 285 S HA 0.553 5.023 4.470 -0.000 0.000 0.303 285 S C -2.821 171.743 174.600 -0.061 0.000 1.091 285 S CA -1.786 56.424 58.200 0.018 0.000 1.057 285 S CB 1.143 64.355 63.200 0.020 0.000 1.031 285 S HN 0.265 nan 8.310 nan 0.000 0.485 286 P HA 0.218 nan 4.420 nan 0.000 0.266 286 P C 0.511 177.738 177.300 -0.122 0.000 1.195 286 P CA -0.125 62.832 63.100 -0.238 0.000 0.768 286 P CB 0.334 31.780 31.700 -0.423 0.000 0.838 287 G N 1.439 110.181 108.800 -0.097 0.000 2.666 287 G HA2 0.188 4.148 3.960 -0.000 0.000 0.207 287 G HA3 0.188 4.148 3.960 -0.000 0.000 0.207 287 G C -0.245 174.602 174.900 -0.087 0.000 1.481 287 G CA -0.415 44.645 45.100 -0.067 0.000 1.071 287 G HN 0.597 nan 8.290 nan 0.000 0.572 288 S N -1.913 113.730 115.700 -0.094 0.000 2.549 288 S HA 0.237 4.707 4.470 -0.000 0.000 0.279 288 S C 0.251 174.686 174.600 -0.275 0.000 1.321 288 S CA -0.582 57.525 58.200 -0.156 0.000 1.054 288 S CB 0.126 63.239 63.200 -0.146 0.000 0.899 288 S HN 0.521 nan 8.310 nan 0.000 0.497 289 C N 4.885 123.990 119.300 -0.325 0.000 2.859 289 C HA 0.378 4.838 4.460 -0.000 0.000 0.256 289 C C -0.421 174.252 174.990 -0.528 0.000 1.660 289 C CA -0.698 58.052 59.018 -0.446 0.000 1.755 289 C CB -1.140 26.522 27.740 -0.131 0.000 3.127 289 C HN 0.614 nan 8.230 nan 0.000 0.494 290 V N 1.792 121.370 119.914 -0.559 0.000 2.284 290 V HA 0.363 4.483 4.120 -0.000 0.000 0.274 290 V C -0.766 175.120 176.094 -0.345 0.000 1.023 290 V CA -0.343 61.770 62.300 -0.313 0.000 0.808 290 V CB -0.138 31.593 31.823 -0.154 0.000 1.035 290 V HN 0.452 nan 8.190 nan 0.000 0.445 291 Y N 2.182 122.505 120.300 0.040 0.000 2.352 291 Y HA 0.687 5.237 4.550 0.000 0.000 0.326 291 Y C 0.747 176.692 175.900 0.075 0.000 1.166 291 Y CA -0.564 57.575 58.100 0.065 0.000 1.182 291 Y CB 2.023 40.492 38.460 0.014 0.000 1.216 291 Y HN 0.628 nan 8.280 nan 0.000 0.474 292 S N 2.708 118.583 115.700 0.292 0.000 2.614 292 S HA 0.585 5.055 4.470 -0.000 0.000 0.275 292 S C -3.359 171.393 174.600 0.254 0.000 1.161 292 S CA -1.502 56.842 58.200 0.239 0.000 0.969 292 S CB 2.381 65.754 63.200 0.289 0.000 1.059 292 S HN 0.394 nan 8.310 nan 0.000 0.482 293 P HA 0.409 nan 4.420 nan 0.000 0.290 293 P C -0.425 176.856 177.300 -0.031 0.000 1.275 293 P CA -0.515 62.612 63.100 0.044 0.000 0.841 293 P CB 1.566 33.256 31.700 -0.017 0.000 1.042 294 S N 2.905 118.539 115.700 -0.111 0.000 2.523 294 S HA 0.394 4.864 4.470 -0.000 0.000 0.275 294 S C -1.919 172.567 174.600 -0.189 0.000 1.281 294 S CA -1.161 56.990 58.200 -0.081 0.000 1.050 294 S CB 0.050 63.194 63.200 -0.093 0.000 0.937 294 S HN 0.350 nan 8.310 nan 0.000 0.492 295 P HA 0.356 nan 4.420 nan 0.000 0.277 295 P C -0.486 176.661 177.300 -0.255 0.000 1.276 295 P CA -0.480 62.490 63.100 -0.217 0.000 0.788 295 P CB 0.865 32.475 31.700 -0.149 0.000 1.114 296 S N -1.365 114.149 115.700 -0.311 0.000 2.596 296 S HA 0.474 4.944 4.470 -0.000 0.000 0.305 296 S C -0.755 173.713 174.600 -0.220 0.000 1.086 296 S CA -0.606 57.380 58.200 -0.357 0.000 0.909 296 S CB -0.231 62.528 63.200 -0.736 0.000 1.106 296 S HN 0.685 nan 8.310 nan 0.000 0.450 297 G N 2.635 111.440 108.800 0.009 0.000 2.338 297 G HA2 0.518 4.478 3.960 -0.000 0.000 0.298 297 G HA3 0.518 4.478 3.960 -0.000 0.000 0.298 297 G C 0.544 175.571 174.900 0.212 0.000 1.140 297 G CA -0.009 45.172 45.100 0.135 0.000 0.860 297 G HN 0.791 nan 8.290 nan 0.000 0.470 298 S N 1.399 117.285 115.700 0.310 0.000 2.184 298 S HA 0.172 4.642 4.470 -0.000 0.000 0.202 298 S C 1.066 175.761 174.600 0.158 0.000 1.373 298 S CA -0.406 57.969 58.200 0.291 0.000 1.117 298 S CB -0.230 63.077 63.200 0.178 0.000 0.715 298 S HN 0.395 nan 8.310 nan 0.000 0.427 299 I N 1.118 121.747 120.570 0.098 0.000 2.710 299 I HA 0.129 4.299 4.170 -0.000 0.000 0.286 299 I C -0.089 176.069 176.117 0.067 0.000 1.181 299 I CA 0.196 61.536 61.300 0.068 0.000 1.430 299 I CB 0.842 38.864 38.000 0.036 0.000 1.367 299 I HN 0.196 nan 8.210 nan 0.000 0.577 300 V N 6.769 126.721 119.914 0.063 0.000 2.370 300 V HA 0.561 4.681 4.120 -0.000 0.000 0.283 300 V C -0.186 175.933 176.094 0.042 0.000 1.023 300 V CA 0.113 62.448 62.300 0.059 0.000 0.857 300 V CB 1.602 33.465 31.823 0.067 0.000 0.985 300 V HN 0.849 nan 8.190 nan 0.000 0.443 301 T N 3.049 117.624 114.554 0.035 0.000 2.916 301 T HA 0.399 4.749 4.350 -0.000 0.000 0.292 301 T C 1.140 175.852 174.700 0.021 0.000 1.055 301 T CA 0.147 62.261 62.100 0.024 0.000 1.009 301 T CB 1.944 70.823 68.868 0.017 0.000 1.118 301 T HN 1.032 nan 8.240 nan 0.000 0.497 302 S N 1.717 117.427 115.700 0.016 0.000 2.428 302 S HA -0.052 4.418 4.470 -0.000 0.000 0.230 302 S C 1.276 175.879 174.600 0.006 0.000 1.014 302 S CA 0.851 59.059 58.200 0.013 0.000 0.957 302 S CB -0.337 62.868 63.200 0.009 0.000 0.784 302 S HN 0.770 nan 8.310 nan 0.000 0.499 303 D N 2.613 123.015 120.400 0.004 0.000 2.182 303 D HA -0.079 4.561 4.640 -0.000 0.000 0.201 303 D C 1.665 177.963 176.300 -0.002 0.000 0.986 303 D CA 1.698 55.698 54.000 0.000 0.000 0.847 303 D CB -0.359 40.441 40.800 0.001 0.000 0.942 303 D HN 0.696 nan 8.370 nan 0.000 0.467 304 S N -0.229 115.470 115.700 -0.001 0.000 2.573 304 S HA 0.151 4.621 4.470 -0.000 0.000 0.244 304 S C 0.514 175.102 174.600 -0.020 0.000 0.984 304 S CA -0.615 57.581 58.200 -0.008 0.000 1.001 304 S CB 0.494 63.693 63.200 -0.001 0.000 0.788 304 S HN -0.086 nan 8.310 nan 0.000 0.456 305 Q N 0.921 120.710 119.800 -0.017 0.000 2.373 305 Q HA 0.444 4.784 4.340 -0.000 0.000 0.255 305 Q C 0.392 176.343 176.000 -0.082 0.000 0.980 305 Q CA -0.184 55.600 55.803 -0.032 0.000 0.882 305 Q CB 1.052 29.793 28.738 0.004 0.000 1.249 305 Q HN 0.386 nan 8.270 nan 0.000 0.438 306 L N 2.715 123.805 121.223 -0.222 0.000 2.638 306 L HA 0.409 4.749 4.340 -0.000 0.000 0.232 306 L C -0.646 176.005 176.870 -0.364 0.000 1.099 306 L CA 0.457 55.088 54.840 -0.348 0.000 0.883 306 L CB 0.254 41.932 42.059 -0.635 0.000 1.136 306 L HN 0.622 nan 8.230 nan 0.000 0.492 307 F N -1.072 118.934 119.950 0.094 0.000 2.629 307 F HA 0.308 4.835 4.527 0.000 0.000 0.386 307 F C 1.432 177.212 175.800 -0.034 0.000 1.135 307 F CA -0.778 57.257 58.000 0.058 0.000 1.116 307 F CB 0.274 39.291 39.000 0.028 0.000 1.426 307 F HN -0.163 nan 8.300 nan 0.000 0.501 308 N N -0.638 118.162 118.700 0.166 0.000 2.815 308 N HA -0.227 4.513 4.740 -0.000 0.000 0.247 308 N C -1.085 174.377 175.510 -0.080 0.000 1.030 308 N CA 0.734 53.788 53.050 0.007 0.000 0.881 308 N CB -0.735 37.759 38.487 0.011 0.000 1.134 308 N HN 0.383 nan 8.380 nan 0.000 0.582 309 K N 0.314 120.625 120.400 -0.148 0.000 2.318 309 K HA 0.500 4.820 4.320 -0.000 0.000 0.249 309 K C -2.597 173.650 176.600 -0.589 0.000 0.942 309 K CA -1.637 54.442 56.287 -0.347 0.000 0.808 309 K CB 2.253 34.502 32.500 -0.419 0.000 1.189 309 K HN -0.131 nan 8.250 nan 0.000 0.428 310 P HA 0.248 nan 4.420 nan 0.000 0.282 310 P C -1.426 175.145 177.300 -1.216 0.000 1.259 310 P CA -0.448 62.143 63.100 -0.849 0.000 0.826 310 P CB 0.781 32.006 31.700 -0.791 0.000 1.064 311 Y N -0.468 119.330 120.300 -0.836 0.000 2.457 311 Y HA 0.387 4.937 4.550 -0.000 0.000 0.343 311 Y C -0.584 174.852 175.900 -0.773 0.000 0.994 311 Y CA -0.541 57.175 58.100 -0.641 0.000 1.031 311 Y CB 1.905 40.267 38.460 -0.163 0.000 1.246 311 Y HN 0.352 nan 8.280 nan 0.000 0.449 312 W N 4.510 125.922 121.300 0.187 0.000 2.475 312 W HA 0.635 5.295 4.660 0.000 0.000 0.317 312 W C -1.097 175.554 176.519 0.221 0.000 1.046 312 W CA -0.916 56.507 57.345 0.130 0.000 1.215 312 W CB 0.947 30.487 29.460 0.132 0.000 1.335 312 W HN 0.252 nan 8.180 nan 0.000 0.471 313 L N 5.660 127.069 121.223 0.310 0.000 2.387 313 L HA 0.131 4.471 4.340 -0.000 0.000 0.267 313 L C 1.705 178.736 176.870 0.267 0.000 1.197 313 L CA -0.637 54.364 54.840 0.269 0.000 1.070 313 L CB -0.616 41.474 42.059 0.053 0.000 1.349 313 L HN 0.659 nan 8.230 nan 0.000 0.422 314 H N 1.671 120.867 119.070 0.211 0.000 2.293 314 H HA 0.015 4.571 4.556 -0.000 0.000 0.300 314 H C -0.030 175.369 175.328 0.118 0.000 1.082 314 H CA 0.702 56.846 56.048 0.160 0.000 1.308 314 H CB -0.018 29.837 29.762 0.155 0.000 1.375 314 H HN 0.402 nan 8.280 nan 0.000 0.495 315 K N 0.407 120.396 120.400 -0.685 0.000 2.695 315 K HA 0.556 4.876 4.320 -0.000 0.000 0.255 315 K C -0.848 175.548 176.600 -0.340 0.000 1.016 315 K CA -0.002 56.065 56.287 -0.367 0.000 0.928 315 K CB 2.768 35.153 32.500 -0.192 0.000 1.235 315 K HN 0.446 nan 8.250 nan 0.000 0.467 316 A N 1.795 124.543 122.820 -0.120 0.000 2.577 316 A HA -0.087 4.233 4.320 -0.000 0.000 0.233 316 A C 1.270 178.875 177.584 0.036 0.000 1.076 316 A CA 0.490 52.543 52.037 0.026 0.000 0.767 316 A CB 0.243 19.304 19.000 0.101 0.000 1.017 316 A HN 0.873 nan 8.150 nan 0.000 0.511 317 Q N 1.117 120.971 119.800 0.090 0.000 2.137 317 Q HA 0.237 4.577 4.340 -0.000 0.000 0.198 317 Q C 1.058 177.079 176.000 0.035 0.000 0.960 317 Q CA 1.262 57.099 55.803 0.055 0.000 0.847 317 Q CB -0.668 28.106 28.738 0.060 0.000 0.915 317 Q HN 0.824 nan 8.270 nan 0.000 0.448 318 G N -0.647 108.205 108.800 0.087 0.000 2.494 318 G HA2 0.149 4.109 3.960 -0.000 0.000 0.270 318 G HA3 0.149 4.109 3.960 -0.000 0.000 0.270 318 G C -0.247 174.694 174.900 0.068 0.000 1.423 318 G CA -0.117 45.017 45.100 0.058 0.000 1.055 318 G HN 0.433 nan 8.290 nan 0.000 0.536 319 H N -1.116 118.066 119.070 0.187 0.000 2.497 319 H HA 0.092 4.648 4.556 -0.000 0.000 0.282 319 H C 0.713 176.174 175.328 0.221 0.000 1.003 319 H CA -0.110 56.056 56.048 0.197 0.000 1.307 319 H CB 0.422 30.328 29.762 0.239 0.000 1.437 319 H HN 0.229 nan 8.280 nan 0.000 0.544 320 N N 1.393 120.333 118.700 0.400 0.000 2.422 320 N HA -0.073 4.667 4.740 -0.000 0.000 0.264 320 N C -0.747 174.869 175.510 0.177 0.000 1.063 320 N CA 0.091 53.348 53.050 0.346 0.000 0.959 320 N CB 0.454 39.238 38.487 0.496 0.000 1.087 320 N HN 0.236 nan 8.380 nan 0.000 0.483 321 N N 2.917 121.622 118.700 0.008 0.000 3.209 321 N HA 0.146 4.886 4.740 -0.000 0.000 0.309 321 N C 0.483 175.780 175.510 -0.356 0.000 1.384 321 N CA 0.351 53.329 53.050 -0.121 0.000 1.173 321 N CB -0.462 37.980 38.487 -0.074 0.000 1.460 321 N HN 0.859 nan 8.380 nan 0.000 0.534 322 G N -0.012 108.285 108.800 -0.840 0.000 2.159 322 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.256 322 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.256 322 G C 0.071 174.617 174.900 -0.591 0.000 0.977 322 G CA 0.158 44.512 45.100 -1.242 0.000 0.652 322 G HN 0.310 nan 8.290 nan 0.000 0.531 323 V N 1.146 120.814 119.914 -0.409 0.000 2.439 323 V HA 0.239 4.359 4.120 -0.000 0.000 0.271 323 V C 1.197 177.080 176.094 -0.351 0.000 1.040 323 V CA -0.006 62.036 62.300 -0.430 0.000 1.002 323 V CB 0.976 32.376 31.823 -0.705 0.000 1.000 323 V HN 0.434 nan 8.190 nan 0.000 0.477 324 C N 6.012 125.216 119.300 -0.159 0.000 2.145 324 C HA 0.274 4.734 4.460 -0.000 0.000 0.374 324 C C 0.437 175.468 174.990 0.067 0.000 1.035 324 C CA -1.374 57.679 59.018 0.059 0.000 1.431 324 C CB -1.819 26.014 27.740 0.154 0.000 1.789 324 C HN 0.857 nan 8.230 nan 0.000 0.483 325 W N 1.886 123.344 121.300 0.264 0.000 2.193 325 W HA 0.255 4.915 4.660 -0.000 0.000 0.338 325 W C 1.223 177.917 176.519 0.293 0.000 1.310 325 W CA 0.312 57.794 57.345 0.229 0.000 1.243 325 W CB -0.085 29.521 29.460 0.242 0.000 1.165 325 W HN 0.796 nan 8.180 nan 0.000 0.566 326 H N 0.290 119.557 119.070 0.329 0.000 3.211 326 H HA -0.254 4.302 4.556 0.000 0.000 0.240 326 H C 0.326 175.741 175.328 0.145 0.000 1.148 326 H CA 1.087 57.243 56.048 0.181 0.000 1.160 326 H CB -1.905 27.961 29.762 0.173 0.000 1.232 326 H HN 0.534 nan 8.280 nan 0.000 0.321 327 N N 0.034 118.866 118.700 0.221 0.000 2.725 327 N HA -0.211 4.529 4.740 -0.000 0.000 0.251 327 N C -0.223 175.326 175.510 0.064 0.000 1.031 327 N CA 1.498 54.626 53.050 0.130 0.000 0.720 327 N CB -0.686 37.852 38.487 0.085 0.000 0.930 327 N HN 0.739 nan 8.380 nan 0.000 0.543 328 Q N -0.694 119.173 119.800 0.113 0.000 2.484 328 Q HA 0.797 5.137 4.340 -0.000 0.000 0.285 328 Q C -1.133 174.893 176.000 0.044 0.000 1.097 328 Q CA -0.892 54.929 55.803 0.030 0.000 0.802 328 Q CB 2.410 31.226 28.738 0.129 0.000 1.444 328 Q HN 0.235 nan 8.270 nan 0.000 0.429 329 L N 1.004 122.161 121.223 -0.110 0.000 2.611 329 L HA 0.494 4.834 4.340 -0.000 0.000 0.260 329 L C -2.128 174.642 176.870 -0.167 0.000 0.924 329 L CA -0.103 54.744 54.840 0.011 0.000 0.901 329 L CB 1.545 43.592 42.059 -0.020 0.000 1.369 329 L HN 0.484 nan 8.230 nan 0.000 0.415 330 F N 4.627 124.522 119.950 -0.091 0.000 2.444 330 F HA 0.670 5.197 4.527 -0.000 0.000 0.342 330 F C -0.071 175.708 175.800 -0.035 0.000 1.121 330 F CA -0.801 57.114 58.000 -0.142 0.000 0.997 330 F CB 2.012 40.847 39.000 -0.276 0.000 1.130 330 F HN 0.098 nan 8.300 nan 0.000 0.454 331 V N 2.963 122.995 119.914 0.195 0.000 2.334 331 V HA 0.359 4.479 4.120 -0.000 0.000 0.281 331 V C -0.272 175.962 176.094 0.234 0.000 1.016 331 V CA -0.652 61.800 62.300 0.255 0.000 0.832 331 V CB 1.310 33.330 31.823 0.329 0.000 0.999 331 V HN 0.766 nan 8.190 nan 0.000 0.439 332 T N 4.932 119.594 114.554 0.181 0.000 2.749 332 T HA 0.641 4.991 4.350 -0.000 0.000 0.287 332 T C -0.203 174.621 174.700 0.205 0.000 0.970 332 T CA -0.329 61.861 62.100 0.150 0.000 0.980 332 T CB 1.420 70.356 68.868 0.113 0.000 0.924 332 T HN 0.341 nan 8.240 nan 0.000 0.456 333 V N 3.582 123.601 119.914 0.174 0.000 2.823 333 V HA 0.715 4.835 4.120 -0.000 0.000 0.312 333 V C -0.651 175.543 176.094 0.167 0.000 1.072 333 V CA -0.788 61.638 62.300 0.211 0.000 0.937 333 V CB 2.409 34.347 31.823 0.192 0.000 1.013 333 V HN 0.687 nan 8.190 nan 0.000 0.430 334 V N 2.541 122.583 119.914 0.213 0.000 2.612 334 V HA 0.570 4.690 4.120 -0.000 0.000 0.301 334 V C -1.489 174.745 176.094 0.234 0.000 1.059 334 V CA -0.415 61.950 62.300 0.109 0.000 0.886 334 V CB 1.971 33.762 31.823 -0.053 0.000 1.007 334 V HN 1.027 nan 8.190 nan 0.000 0.426 335 D N 2.406 122.916 120.400 0.184 0.000 2.478 335 D HA 0.382 5.022 4.640 -0.000 0.000 0.240 335 D C 0.546 176.884 176.300 0.063 0.000 1.364 335 D CA 0.169 54.308 54.000 0.232 0.000 0.987 335 D CB 2.029 43.011 40.800 0.304 0.000 1.328 335 D HN 0.611 nan 8.370 nan 0.000 0.584 336 T N -0.397 114.166 114.554 0.014 0.000 3.145 336 T HA 0.051 4.401 4.350 -0.000 0.000 0.255 336 T C 1.382 176.069 174.700 -0.020 0.000 1.039 336 T CA 0.520 62.537 62.100 -0.138 0.000 0.928 336 T CB -0.122 68.639 68.868 -0.178 0.000 1.029 336 T HN 0.319 nan 8.240 nan 0.000 0.554 337 T N -0.225 114.360 114.554 0.051 0.000 3.148 337 T HA 0.231 4.581 4.350 -0.000 0.000 0.253 337 T C 0.891 175.622 174.700 0.052 0.000 1.134 337 T CA -0.301 61.839 62.100 0.066 0.000 1.051 337 T CB -0.313 68.604 68.868 0.083 0.000 0.959 337 T HN 0.380 nan 8.240 nan 0.000 0.525 338 R N 1.428 121.951 120.500 0.038 0.000 2.629 338 R HA 0.296 4.636 4.340 -0.000 0.000 0.277 338 R C 0.166 176.523 176.300 0.094 0.000 1.637 338 R CA -0.040 56.090 56.100 0.051 0.000 1.663 338 R CB 0.884 31.199 30.300 0.025 0.000 1.228 338 R HN 0.413 nan 8.270 nan 0.000 0.632 339 S N -1.580 114.144 115.700 0.039 0.000 2.664 339 S HA 0.013 4.483 4.470 -0.000 0.000 0.245 339 S C 0.584 175.136 174.600 -0.080 0.000 1.019 339 S CA -0.588 57.575 58.200 -0.062 0.000 0.996 339 S CB 0.291 63.425 63.200 -0.110 0.000 0.878 339 S HN 0.293 nan 8.310 nan 0.000 0.493 340 T N 2.009 116.583 114.554 0.033 0.000 2.867 340 T HA 0.216 4.566 4.350 -0.000 0.000 0.297 340 T C -0.266 174.458 174.700 0.040 0.000 0.989 340 T CA -0.296 61.825 62.100 0.034 0.000 1.159 340 T CB -0.221 68.680 68.868 0.054 0.000 0.928 340 T HN 0.452 nan 8.240 nan 0.000 0.538 341 N N 2.737 121.434 118.700 -0.005 0.000 2.437 341 N HA 0.359 5.099 4.740 -0.000 0.000 0.259 341 N C -0.180 175.346 175.510 0.026 0.000 0.983 341 N CA -0.773 52.275 53.050 -0.004 0.000 0.937 341 N CB 1.037 39.475 38.487 -0.081 0.000 1.122 341 N HN 0.511 nan 8.380 nan 0.000 0.499 342 L N 1.631 122.884 121.223 0.050 0.000 2.506 342 L HA 0.097 4.437 4.340 -0.000 0.000 0.281 342 L C 0.509 177.401 176.870 0.037 0.000 1.228 342 L CA 0.287 55.152 54.840 0.042 0.000 0.850 342 L CB 0.046 42.130 42.059 0.042 0.000 1.110 342 L HN 0.450 nan 8.230 nan 0.000 0.496 343 T N 3.900 118.481 114.554 0.045 0.000 2.772 343 T HA 0.577 4.927 4.350 -0.000 0.000 0.288 343 T C -0.202 174.546 174.700 0.080 0.000 0.994 343 T CA -0.399 61.737 62.100 0.060 0.000 0.951 343 T CB 0.953 69.852 68.868 0.052 0.000 0.933 343 T HN 0.173 nan 8.240 nan 0.000 0.447 344 I N 2.872 123.512 120.570 0.117 0.000 2.693 344 I HA 0.709 4.879 4.170 -0.000 0.000 0.303 344 I C 0.204 176.451 176.117 0.217 0.000 1.025 344 I CA -1.453 59.926 61.300 0.132 0.000 1.086 344 I CB 1.381 39.437 38.000 0.093 0.000 1.268 344 I HN 0.865 nan 8.210 nan 0.000 0.440 345 C N 2.050 121.475 119.300 0.208 0.000 3.113 345 C HA 0.929 5.389 4.460 -0.000 0.000 0.376 345 C C -0.459 174.675 174.990 0.240 0.000 1.077 345 C CA -0.756 58.434 59.018 0.285 0.000 1.253 345 C CB 0.629 28.538 27.740 0.282 0.000 1.637 345 C HN 1.103 nan 8.230 nan 0.000 0.535 346 A N 2.398 125.354 122.820 0.226 0.000 2.413 346 A HA 0.989 5.309 4.320 -0.000 0.000 0.307 346 A C 0.040 177.608 177.584 -0.027 0.000 1.087 346 A CA 0.127 52.221 52.037 0.095 0.000 0.750 346 A CB 1.416 20.445 19.000 0.047 0.000 1.296 346 A HN 2.213 nan 8.150 nan 0.000 0.423 347 S N 0.076 115.639 115.700 -0.227 0.000 2.632 347 S HA 0.427 4.897 4.470 -0.000 0.000 0.271 347 S C 0.722 175.161 174.600 -0.269 0.000 1.260 347 S CA 0.325 58.205 58.200 -0.533 0.000 1.010 347 S CB 1.074 63.833 63.200 -0.736 0.000 0.965 347 S HN 0.622 nan 8.310 nan 0.000 0.534 348 T N 1.126 115.520 114.554 -0.267 0.000 2.851 348 T HA 0.022 4.372 4.350 -0.000 0.000 0.262 348 T C 0.579 175.208 174.700 -0.118 0.000 1.043 348 T CA 0.923 62.942 62.100 -0.134 0.000 1.140 348 T CB -0.207 68.599 68.868 -0.102 0.000 0.872 348 T HN 0.579 nan 8.240 nan 0.000 0.446 349 Q N 1.125 120.833 119.800 -0.152 0.000 2.340 349 Q HA 0.302 4.642 4.340 -0.000 0.000 0.249 349 Q C 1.337 177.282 176.000 -0.092 0.000 0.957 349 Q CA -0.025 55.716 55.803 -0.103 0.000 0.882 349 Q CB 1.150 29.830 28.738 -0.096 0.000 1.235 349 Q HN 0.141 nan 8.270 nan 0.000 0.439 350 S N 1.736 117.401 115.700 -0.057 0.000 2.348 350 S HA -0.026 4.444 4.470 -0.000 0.000 0.219 350 S C -0.831 173.748 174.600 -0.036 0.000 1.033 350 S CA 0.569 58.743 58.200 -0.044 0.000 0.974 350 S CB -0.714 62.469 63.200 -0.029 0.000 0.868 350 S HN 0.489 nan 8.310 nan 0.000 0.459 351 P HA 0.138 nan 4.420 nan 0.000 0.225 351 P C -0.344 176.951 177.300 -0.008 0.000 1.148 351 P CA 0.500 63.592 63.100 -0.013 0.000 0.779 351 P CB -0.040 31.655 31.700 -0.007 0.000 0.780 352 V N -0.999 118.898 119.914 -0.028 0.000 4.959 352 V HA -0.112 4.008 4.120 -0.000 0.000 0.370 352 V C -1.949 174.164 176.094 0.031 0.000 0.656 352 V CA -0.950 61.341 62.300 -0.014 0.000 1.480 352 V CB -2.274 29.562 31.823 0.020 0.000 1.789 352 V HN 0.296 nan 8.190 nan 0.000 0.474 353 P HA 0.075 nan 4.420 nan 0.000 0.264 353 P C 1.165 178.527 177.300 0.102 0.000 1.173 353 P CA 0.945 64.079 63.100 0.057 0.000 0.761 353 P CB 0.765 32.494 31.700 0.048 0.000 0.794 354 G N 0.921 109.770 108.800 0.082 0.000 2.985 354 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.209 354 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.209 354 G C 0.535 175.497 174.900 0.103 0.000 1.165 354 G CA 0.200 45.353 45.100 0.088 0.000 0.776 354 G HN 0.552 nan 8.290 nan 0.000 0.541 355 Q N 0.045 119.912 119.800 0.111 0.000 2.322 355 Q HA 0.454 4.794 4.340 -0.000 0.000 0.265 355 Q C -1.353 174.749 176.000 0.169 0.000 0.985 355 Q CA -1.140 54.733 55.803 0.118 0.000 0.849 355 Q CB 1.090 29.872 28.738 0.075 0.000 1.274 355 Q HN 0.230 nan 8.270 nan 0.000 0.449 356 Y N 3.038 123.377 120.300 0.066 0.000 2.442 356 Y HA 0.397 4.947 4.550 0.000 0.000 0.330 356 Y C -0.873 175.071 175.900 0.073 0.000 1.129 356 Y CA 0.335 58.472 58.100 0.063 0.000 1.365 356 Y CB 0.854 39.305 38.460 -0.016 0.000 1.233 356 Y HN 0.676 nan 8.280 nan 0.000 0.529 357 D N 4.533 124.503 120.400 -0.716 0.000 2.470 357 D HA 0.333 4.973 4.640 -0.000 0.000 0.233 357 D C 0.315 176.291 176.300 -0.541 0.000 1.372 357 D CA 0.173 53.855 54.000 -0.529 0.000 0.994 357 D CB 1.268 41.981 40.800 -0.146 0.000 1.377 357 D HN 0.713 nan 8.370 nan 0.000 0.586 358 A N 2.515 124.952 122.820 -0.638 0.000 1.927 358 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 358 A C 2.016 179.584 177.584 -0.028 0.000 1.185 358 A CA 2.738 54.611 52.037 -0.272 0.000 0.639 358 A CB -1.026 17.919 19.000 -0.092 0.000 0.820 358 A HN 0.695 nan 8.150 nan 0.000 0.451 359 T N -2.143 112.393 114.554 -0.031 0.000 2.962 359 T HA -0.068 4.282 4.350 -0.000 0.000 0.270 359 T C 1.340 176.068 174.700 0.046 0.000 1.088 359 T CA 1.511 63.619 62.100 0.012 0.000 1.127 359 T CB -0.366 68.496 68.868 -0.010 0.000 0.883 359 T HN 0.584 nan 8.240 nan 0.000 0.493 360 K N 0.360 120.814 120.400 0.090 0.000 2.476 360 K HA 0.271 4.591 4.320 -0.000 0.000 0.196 360 K C -0.872 175.673 176.600 -0.091 0.000 1.025 360 K CA -0.090 56.206 56.287 0.016 0.000 1.138 360 K CB 0.035 32.517 32.500 -0.031 0.000 0.860 360 K HN 0.364 nan 8.250 nan 0.000 0.515 361 F N 0.898 120.830 119.950 -0.030 0.000 2.547 361 F HA 0.350 4.877 4.527 -0.000 0.000 0.316 361 F C -0.069 175.742 175.800 0.018 0.000 1.121 361 F CA -1.090 56.920 58.000 0.017 0.000 0.911 361 F CB 1.639 40.663 39.000 0.040 0.000 1.179 361 F HN -0.369 nan 8.300 nan 0.000 0.443 362 K N 2.062 122.574 120.400 0.186 0.000 2.185 362 K HA 0.439 4.759 4.320 -0.000 0.000 0.269 362 K C -0.798 175.861 176.600 0.098 0.000 0.987 362 K CA -0.955 55.382 56.287 0.083 0.000 0.865 362 K CB 1.546 34.102 32.500 0.094 0.000 1.090 362 K HN 0.482 nan 8.250 nan 0.000 0.450 363 Q N 2.252 122.013 119.800 -0.065 0.000 2.290 363 Q HA 0.316 4.656 4.340 -0.000 0.000 0.259 363 Q C -1.584 174.305 176.000 -0.184 0.000 0.941 363 Q CA -0.142 55.657 55.803 -0.006 0.000 0.912 363 Q CB 0.766 29.511 28.738 0.011 0.000 1.244 363 Q HN 0.359 nan 8.270 nan 0.000 0.441 364 Y N -0.105 120.225 120.300 0.050 0.000 2.562 364 Y HA 0.653 5.203 4.550 -0.000 0.000 0.343 364 Y C -0.117 175.782 175.900 -0.002 0.000 1.025 364 Y CA -0.923 57.193 58.100 0.025 0.000 1.082 364 Y CB 2.470 40.941 38.460 0.018 0.000 1.264 364 Y HN 0.440 nan 8.280 nan 0.000 0.478 365 S N 2.511 118.278 115.700 0.112 0.000 2.659 365 S HA 0.672 5.142 4.470 -0.000 0.000 0.312 365 S C -1.223 173.335 174.600 -0.071 0.000 1.114 365 S CA -0.738 57.451 58.200 -0.018 0.000 1.063 365 S CB 0.179 63.301 63.200 -0.129 0.000 0.996 365 S HN 0.522 nan 8.310 nan 0.000 0.478 366 R N 2.805 123.286 120.500 -0.031 0.000 2.750 366 R HA 0.434 4.774 4.340 -0.000 0.000 0.281 366 R C -0.994 175.334 176.300 0.046 0.000 0.972 366 R CA -0.646 55.443 56.100 -0.018 0.000 0.912 366 R CB 1.440 31.741 30.300 0.001 0.000 1.187 366 R HN 0.849 nan 8.270 nan 0.000 0.464 367 H N 0.838 119.862 119.070 -0.076 0.000 2.572 367 H HA 0.564 5.120 4.556 -0.000 0.000 0.359 367 H C -1.021 174.304 175.328 -0.005 0.000 1.134 367 H CA -0.848 55.176 56.048 -0.041 0.000 1.187 367 H CB 1.951 31.685 29.762 -0.046 0.000 1.597 367 H HN 0.171 nan 8.280 nan 0.000 0.524 368 V N 3.364 123.101 119.914 -0.295 0.000 2.667 368 V HA 0.247 4.367 4.120 -0.000 0.000 0.308 368 V C -0.479 175.342 176.094 -0.454 0.000 1.048 368 V CA -0.673 61.464 62.300 -0.271 0.000 0.928 368 V CB 1.777 33.543 31.823 -0.095 0.000 1.004 368 V HN 0.735 nan 8.190 nan 0.000 0.444 369 E N 1.987 122.078 120.200 -0.181 0.000 2.265 369 E HA 0.409 4.759 4.350 -0.000 0.000 0.262 369 E C -1.101 175.548 176.600 0.082 0.000 0.889 369 E CA -0.311 56.060 56.400 -0.049 0.000 0.789 369 E CB 1.611 31.394 29.700 0.139 0.000 1.221 369 E HN 0.748 nan 8.360 nan 0.000 0.414 370 E N 4.012 124.173 120.200 -0.066 0.000 2.185 370 E HA 0.348 4.698 4.350 -0.000 0.000 0.261 370 E C -1.189 175.266 176.600 -0.241 0.000 0.879 370 E CA -0.515 55.857 56.400 -0.047 0.000 0.756 370 E CB 0.720 30.375 29.700 -0.075 0.000 1.152 370 E HN 0.421 nan 8.360 nan 0.000 0.416 371 Y N 1.634 121.866 120.300 -0.113 0.000 2.675 371 Y HA 0.471 5.021 4.550 -0.000 0.000 0.328 371 Y C -0.200 175.555 175.900 -0.242 0.000 1.092 371 Y CA -0.713 57.256 58.100 -0.219 0.000 1.190 371 Y CB 1.747 40.016 38.460 -0.319 0.000 1.350 371 Y HN 0.439 nan 8.280 nan 0.000 0.525 372 D N 1.031 121.354 120.400 -0.129 0.000 2.301 372 D HA 0.169 4.809 4.640 -0.000 0.000 0.203 372 D C -2.065 174.073 176.300 -0.269 0.000 1.300 372 D CA -0.143 53.749 54.000 -0.181 0.000 0.899 372 D CB 0.595 41.317 40.800 -0.130 0.000 1.597 372 D HN 0.518 nan 8.370 nan 0.000 0.538 373 L N 2.344 123.362 121.223 -0.340 0.000 2.325 373 L HA 0.517 4.857 4.340 -0.000 0.000 0.279 373 L C 0.253 176.839 176.870 -0.474 0.000 1.054 373 L CA -0.560 54.002 54.840 -0.465 0.000 0.804 373 L CB 1.653 43.481 42.059 -0.385 0.000 1.200 373 L HN 0.272 nan 8.230 nan 0.000 0.436 374 Q N 2.908 122.223 119.800 -0.808 0.000 2.305 374 Q HA 0.632 4.972 4.340 -0.000 0.000 0.271 374 Q C -1.624 173.727 176.000 -1.081 0.000 1.046 374 Q CA -0.512 54.877 55.803 -0.691 0.000 0.798 374 Q CB 2.804 31.297 28.738 -0.408 0.000 1.286 374 Q HN 0.360 nan 8.270 nan 0.000 0.435 375 F N 1.062 120.620 119.950 -0.654 0.000 2.640 375 F HA 0.615 5.142 4.527 -0.000 0.000 0.324 375 F C -0.436 174.837 175.800 -0.877 0.000 1.077 375 F CA -1.115 56.419 58.000 -0.777 0.000 0.965 375 F CB 1.426 39.822 39.000 -1.007 0.000 1.351 375 F HN 0.275 nan 8.300 nan 0.000 0.487 376 I N 2.292 122.477 120.570 -0.642 0.000 2.468 376 I HA 0.315 4.485 4.170 -0.000 0.000 0.284 376 I C -1.145 174.640 176.117 -0.553 0.000 1.038 376 I CA -0.742 60.236 61.300 -0.535 0.000 1.083 376 I CB 1.044 38.725 38.000 -0.533 0.000 1.223 376 I HN 0.406 nan 8.210 nan 0.000 0.443 377 F N 3.916 123.748 119.950 -0.197 0.000 2.483 377 F HA 0.534 5.061 4.527 -0.000 0.000 0.329 377 F C 0.599 176.479 175.800 0.134 0.000 1.064 377 F CA -0.579 57.364 58.000 -0.095 0.000 0.986 377 F CB 1.532 40.322 39.000 -0.350 0.000 1.218 377 F HN 0.370 nan 8.300 nan 0.000 0.484 378 Q N 2.286 122.325 119.800 0.398 0.000 2.340 378 Q HA 0.478 4.818 4.340 -0.000 0.000 0.268 378 Q C -1.659 174.513 176.000 0.287 0.000 1.031 378 Q CA -1.156 54.756 55.803 0.183 0.000 0.804 378 Q CB 2.070 30.827 28.738 0.030 0.000 1.286 378 Q HN 0.697 nan 8.270 nan 0.000 0.448 379 L N 3.951 125.291 121.223 0.194 0.000 2.360 379 L HA 0.359 4.699 4.340 -0.000 0.000 0.276 379 L C -1.360 175.428 176.870 -0.136 0.000 1.121 379 L CA 0.349 55.184 54.840 -0.009 0.000 0.845 379 L CB 0.539 42.567 42.059 -0.051 0.000 1.143 379 L HN 0.811 nan 8.230 nan 0.000 0.452 380 C N 2.299 121.472 119.300 -0.211 0.000 2.707 380 C HA 0.846 5.306 4.460 -0.000 0.000 0.313 380 C C 0.144 175.000 174.990 -0.223 0.000 1.209 380 C CA -0.614 58.299 59.018 -0.176 0.000 1.635 380 C CB 1.811 29.472 27.740 -0.132 0.000 2.206 380 C HN 0.886 nan 8.230 nan 0.000 0.485 381 T N -0.822 113.642 114.554 -0.149 0.000 2.885 381 T HA 0.820 5.170 4.350 -0.000 0.000 0.285 381 T C -0.994 173.681 174.700 -0.040 0.000 1.019 381 T CA -0.460 61.559 62.100 -0.135 0.000 1.010 381 T CB 0.981 69.800 68.868 -0.081 0.000 1.022 381 T HN 0.472 nan 8.240 nan 0.000 0.466 382 I N 2.300 122.849 120.570 -0.035 0.000 2.466 382 I HA 0.234 4.404 4.170 -0.000 0.000 0.279 382 I C 0.151 176.289 176.117 0.035 0.000 1.033 382 I CA -0.574 60.770 61.300 0.073 0.000 1.123 382 I CB 1.821 39.932 38.000 0.185 0.000 1.237 382 I HN 0.723 nan 8.210 nan 0.000 0.460 383 T N 7.194 121.783 114.554 0.058 0.000 2.754 383 T HA 0.214 4.564 4.350 -0.000 0.000 0.282 383 T C 0.483 175.211 174.700 0.047 0.000 0.923 383 T CA -0.081 62.042 62.100 0.038 0.000 1.164 383 T CB -0.159 68.731 68.868 0.038 0.000 0.873 383 T HN 0.292 nan 8.240 nan 0.000 0.537 384 L N 5.369 126.610 121.223 0.029 0.000 2.536 384 L HA 0.186 4.526 4.340 -0.000 0.000 0.282 384 L C 1.463 178.354 176.870 0.036 0.000 1.147 384 L CA -0.430 54.441 54.840 0.050 0.000 0.936 384 L CB -0.582 41.509 42.059 0.052 0.000 1.279 384 L HN 0.731 nan 8.230 nan 0.000 0.461 385 T N -0.754 113.821 114.554 0.036 0.000 2.922 385 T HA 0.614 4.964 4.350 -0.000 0.000 0.281 385 T C 1.211 175.924 174.700 0.022 0.000 1.005 385 T CA -0.105 62.009 62.100 0.023 0.000 0.982 385 T CB 1.818 70.697 68.868 0.019 0.000 1.158 385 T HN 0.380 nan 8.240 nan 0.000 0.566 386 A N 1.677 124.507 122.820 0.016 0.000 1.849 386 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 386 A C 1.914 179.507 177.584 0.017 0.000 1.225 386 A CA 2.620 54.666 52.037 0.015 0.000 0.653 386 A CB -1.807 17.200 19.000 0.011 0.000 0.844 386 A HN 1.043 nan 8.150 nan 0.000 0.453 387 D N -0.251 120.158 120.400 0.015 0.000 2.133 387 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 387 D C 1.552 177.865 176.300 0.022 0.000 0.997 387 D CA 1.546 55.558 54.000 0.021 0.000 0.840 387 D CB -1.077 39.733 40.800 0.015 0.000 0.947 387 D HN 0.193 nan 8.370 nan 0.000 0.452 388 V N 0.281 120.192 119.914 -0.005 0.000 2.282 388 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 388 V C 2.642 178.743 176.094 0.010 0.000 1.057 388 V CA 2.158 64.434 62.300 -0.040 0.000 1.032 388 V CB -0.560 31.256 31.823 -0.013 0.000 0.645 388 V HN 0.251 nan 8.190 nan 0.000 0.447 389 M N 0.389 120.008 119.600 0.031 0.000 2.132 389 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 389 M C 2.409 178.707 176.300 -0.003 0.000 1.065 389 M CA 2.082 57.399 55.300 0.030 0.000 1.122 389 M CB -0.361 32.263 32.600 0.039 0.000 1.365 389 M HN 0.588 nan 8.290 nan 0.000 0.411 390 S N -0.637 115.068 115.700 0.008 0.000 2.419 390 S HA -0.190 4.280 4.470 -0.000 0.000 0.233 390 S C 1.711 176.299 174.600 -0.019 0.000 1.016 390 S CA 0.894 59.089 58.200 -0.009 0.000 0.974 390 S CB -0.874 62.330 63.200 0.006 0.000 0.786 390 S HN 0.570 nan 8.310 nan 0.000 0.492 391 Y N 2.847 123.077 120.300 -0.117 0.000 2.130 391 Y HA 0.047 4.597 4.550 0.000 0.000 0.287 391 Y C 2.119 177.899 175.900 -0.199 0.000 1.124 391 Y CA 1.361 59.375 58.100 -0.144 0.000 1.118 391 Y CB -0.357 37.975 38.460 -0.214 0.000 0.994 391 Y HN 0.125 nan 8.280 nan 0.000 0.497 392 I N 0.632 121.133 120.570 -0.116 0.000 2.423 392 I HA -0.297 3.873 4.170 -0.000 0.000 0.254 392 I C 2.223 178.133 176.117 -0.344 0.000 1.151 392 I CA 1.683 62.803 61.300 -0.300 0.000 1.421 392 I CB -1.010 36.857 38.000 -0.222 0.000 1.079 392 I HN 0.383 nan 8.210 nan 0.000 0.431 393 Q N 1.560 121.223 119.800 -0.228 0.000 2.020 393 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 393 Q C 2.374 178.241 176.000 -0.222 0.000 0.982 393 Q CA 2.509 58.196 55.803 -0.193 0.000 0.838 393 Q CB -0.137 28.531 28.738 -0.117 0.000 0.899 393 Q HN 0.402 nan 8.270 nan 0.000 0.423 394 S N -0.005 115.552 115.700 -0.238 0.000 2.368 394 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 394 S C 1.808 176.249 174.600 -0.265 0.000 1.029 394 S CA 1.366 59.442 58.200 -0.207 0.000 0.988 394 S CB -0.411 62.680 63.200 -0.182 0.000 0.838 394 S HN 0.541 nan 8.310 nan 0.000 0.462 395 M N 1.251 120.548 119.600 -0.506 0.000 2.065 395 M HA -0.079 4.401 4.480 -0.000 0.000 0.259 395 M C 0.445 176.375 176.300 -0.615 0.000 1.071 395 M CA 1.626 56.413 55.300 -0.854 0.000 1.109 395 M CB 0.037 31.946 32.600 -1.152 0.000 1.313 395 M HN 0.268 nan 8.290 nan 0.000 0.408 396 N N -0.255 118.144 118.700 -0.502 0.000 2.969 396 N HA 0.064 4.804 4.740 -0.000 0.000 0.230 396 N C 0.418 175.744 175.510 -0.307 0.000 1.397 396 N CA 0.316 53.152 53.050 -0.357 0.000 0.762 396 N CB 0.793 39.070 38.487 -0.351 0.000 1.495 396 N HN 0.348 nan 8.380 nan 0.000 0.583 397 S N 0.719 116.279 115.700 -0.234 0.000 2.389 397 S HA -0.304 4.166 4.470 -0.000 0.000 0.231 397 S C 1.955 176.432 174.600 -0.204 0.000 1.052 397 S CA 2.052 60.132 58.200 -0.200 0.000 1.053 397 S CB -0.676 62.440 63.200 -0.140 0.000 0.886 397 S HN 0.641 nan 8.310 nan 0.000 0.456 398 S N 2.341 117.949 115.700 -0.153 0.000 2.440 398 S HA -0.058 4.412 4.470 -0.000 0.000 0.240 398 S C 1.745 176.210 174.600 -0.225 0.000 1.014 398 S CA 1.318 59.462 58.200 -0.093 0.000 0.980 398 S CB -0.999 62.220 63.200 0.032 0.000 0.775 398 S HN 0.652 nan 8.310 nan 0.000 0.499 399 I N 1.175 121.498 120.570 -0.412 0.000 2.202 399 I HA -0.132 4.038 4.170 -0.000 0.000 0.242 399 I C 2.442 177.945 176.117 -1.023 0.000 1.091 399 I CA 1.215 62.000 61.300 -0.858 0.000 1.368 399 I CB -0.439 37.012 38.000 -0.914 0.000 1.058 399 I HN 0.276 nan 8.210 nan 0.000 0.410 400 L N 0.368 121.200 121.223 -0.651 0.000 2.083 400 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 400 L C 2.517 179.265 176.870 -0.203 0.000 1.083 400 L CA 1.313 55.931 54.840 -0.369 0.000 0.752 400 L CB -0.501 41.459 42.059 -0.165 0.000 0.899 400 L HN 0.271 nan 8.230 nan 0.000 0.433 401 E N 0.183 120.259 120.200 -0.206 0.000 2.023 401 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 401 E C 1.760 178.311 176.600 -0.080 0.000 1.003 401 E CA 1.693 58.029 56.400 -0.107 0.000 0.809 401 E CB -0.035 29.610 29.700 -0.091 0.000 0.755 401 E HN 0.438 nan 8.360 nan 0.000 0.449 402 D N -0.318 119.986 120.400 -0.161 0.000 2.190 402 D HA -0.187 4.453 4.640 -0.000 0.000 0.200 402 D C 1.363 177.713 176.300 0.082 0.000 0.992 402 D CA 0.789 54.741 54.000 -0.080 0.000 0.854 402 D CB -0.258 40.439 40.800 -0.171 0.000 0.936 402 D HN 0.381 nan 8.370 nan 0.000 0.462 403 W N 1.253 122.523 121.300 -0.050 0.000 2.937 403 W HA 0.103 4.763 4.660 0.000 0.000 0.245 403 W C 0.626 177.133 176.519 -0.019 0.000 1.306 403 W CA -0.242 57.084 57.345 -0.031 0.000 1.470 403 W CB -1.071 28.374 29.460 -0.025 0.000 1.132 403 W HN -0.078 nan 8.180 nan 0.000 0.675 439 K N 0.598 120.992 120.400 -0.010 0.000 2.164 439 K HA 0.440 4.760 4.320 -0.000 0.000 0.258 439 K C -1.220 175.358 176.600 -0.037 0.000 0.951 439 K CA -0.531 55.745 56.287 -0.018 0.000 0.844 439 K CB 1.152 33.635 32.500 -0.028 0.000 1.099 439 K HN 0.573 nan 8.250 nan 0.000 0.435 440 D N 2.660 123.041 120.400 -0.033 0.000 2.278 440 D HA 0.291 4.931 4.640 -0.000 0.000 0.245 440 D C -1.601 174.614 176.300 -0.143 0.000 1.052 440 D CA -2.141 51.816 54.000 -0.073 0.000 0.834 440 D CB 1.275 42.090 40.800 0.025 0.000 1.194 440 D HN 0.215 nan 8.370 nan 0.000 0.481 441 P HA -0.143 nan 4.420 nan 0.000 0.229 441 P C 0.125 177.245 177.300 -0.300 0.000 1.150 441 P CA 1.102 63.957 63.100 -0.409 0.000 0.765 441 P CB -0.074 31.244 31.700 -0.635 0.000 0.783 442 Y N -1.002 119.347 120.300 0.081 0.000 2.481 442 Y HA 0.161 4.711 4.550 -0.000 0.000 0.247 442 Y C 1.625 177.595 175.900 0.118 0.000 1.151 442 Y CA -0.611 57.584 58.100 0.159 0.000 1.238 442 Y CB -0.143 38.541 38.460 0.373 0.000 1.179 442 Y HN -0.140 nan 8.280 nan 0.000 0.524 443 D N 0.733 121.237 120.400 0.173 0.000 2.384 443 D HA -0.116 4.524 4.640 -0.000 0.000 0.222 443 D C 1.662 177.987 176.300 0.042 0.000 0.976 443 D CA 0.923 54.987 54.000 0.106 0.000 0.915 443 D CB 0.149 40.986 40.800 0.062 0.000 0.896 443 D HN 0.242 nan 8.370 nan 0.000 0.523 444 K N -0.196 120.221 120.400 0.030 0.000 2.211 444 K HA 0.115 4.435 4.320 -0.000 0.000 0.201 444 K C 0.969 177.522 176.600 -0.079 0.000 1.052 444 K CA 0.118 56.395 56.287 -0.017 0.000 0.973 444 K CB 0.342 32.837 32.500 -0.008 0.000 0.766 444 K HN 0.210 nan 8.250 nan 0.000 0.466 445 L N 1.924 123.065 121.223 -0.137 0.000 2.399 445 L HA 0.184 4.524 4.340 -0.000 0.000 0.266 445 L C 0.442 176.961 176.870 -0.586 0.000 1.114 445 L CA -0.670 53.944 54.840 -0.376 0.000 0.804 445 L CB 0.432 42.190 42.059 -0.503 0.000 1.146 445 L HN -0.255 nan 8.230 nan 0.000 0.451 446 K N 2.666 122.728 120.400 -0.563 0.000 2.276 446 K HA 0.513 4.833 4.320 -0.000 0.000 0.285 446 K C -0.895 175.412 176.600 -0.489 0.000 1.062 446 K CA 0.212 56.256 56.287 -0.405 0.000 0.918 446 K CB 0.782 33.162 32.500 -0.200 0.000 1.055 446 K HN 0.345 nan 8.250 nan 0.000 0.477 447 F N 0.247 120.221 119.950 0.041 0.000 2.664 447 F HA 0.345 4.872 4.527 0.000 0.000 0.329 447 F C -0.197 175.668 175.800 0.109 0.000 1.090 447 F CA -1.240 56.799 58.000 0.066 0.000 0.978 447 F CB 1.600 40.646 39.000 0.077 0.000 1.378 447 F HN 0.382 nan 8.300 nan 0.000 0.495 448 W N 4.080 125.469 121.300 0.149 0.000 2.298 448 W HA 0.330 4.990 4.660 0.000 0.000 0.327 448 W C -1.032 175.570 176.519 0.138 0.000 0.988 448 W CA -1.218 56.178 57.345 0.085 0.000 1.448 448 W CB 0.219 29.661 29.460 -0.030 0.000 1.243 448 W HN 0.397 nan 8.180 nan 0.000 0.388 449 N N 4.028 122.988 118.700 0.433 0.000 2.468 449 N HA 0.074 4.814 4.740 -0.000 0.000 0.265 449 N C -0.795 174.901 175.510 0.311 0.000 1.199 449 N CA 0.245 53.464 53.050 0.282 0.000 0.928 449 N CB 1.863 40.454 38.487 0.174 0.000 1.059 449 N HN 0.060 nan 8.380 nan 0.000 0.467 450 V N 2.406 122.422 119.914 0.171 0.000 2.349 450 V HA 0.083 4.203 4.120 -0.000 0.000 0.284 450 V C 0.068 176.182 176.094 0.033 0.000 1.014 450 V CA -0.884 61.480 62.300 0.107 0.000 0.826 450 V CB 1.559 33.390 31.823 0.012 0.000 1.009 450 V HN 0.543 nan 8.190 nan 0.000 0.431 451 D N 4.668 125.097 120.400 0.049 0.000 2.295 451 D HA 0.324 4.964 4.640 -0.000 0.000 0.248 451 D C 0.360 176.671 176.300 0.018 0.000 1.154 451 D CA -0.121 53.890 54.000 0.018 0.000 0.857 451 D CB 1.763 42.582 40.800 0.032 0.000 1.117 451 D HN 0.470 nan 8.370 nan 0.000 0.468 452 L N 3.663 124.884 121.223 -0.004 0.000 2.959 452 L HA 0.162 4.502 4.340 -0.000 0.000 0.259 452 L C 1.952 178.855 176.870 0.055 0.000 1.185 452 L CA -0.234 54.636 54.840 0.050 0.000 0.998 452 L CB 0.297 42.397 42.059 0.068 0.000 1.337 452 L HN 0.207 nan 8.230 nan 0.000 0.555 453 K N 0.716 121.090 120.400 -0.043 0.000 2.286 453 K HA -0.128 4.192 4.320 -0.000 0.000 0.203 453 K C 0.812 177.392 176.600 -0.034 0.000 1.045 453 K CA 0.988 57.201 56.287 -0.124 0.000 0.935 453 K CB 0.162 32.608 32.500 -0.090 0.000 0.737 453 K HN 0.244 nan 8.250 nan 0.000 0.460 454 E N 0.020 120.253 120.200 0.055 0.000 2.569 454 E HA 0.063 4.413 4.350 -0.000 0.000 0.205 454 E C 0.394 177.088 176.600 0.158 0.000 1.006 454 E CA 0.131 56.597 56.400 0.109 0.000 0.985 454 E CB 0.775 30.530 29.700 0.092 0.000 1.060 454 E HN 0.163 nan 8.360 nan 0.000 0.460 455 K N -0.023 120.499 120.400 0.203 0.000 2.402 455 K HA 0.196 4.516 4.320 -0.000 0.000 0.203 455 K C 0.300 177.042 176.600 0.236 0.000 1.077 455 K CA -0.264 56.141 56.287 0.198 0.000 1.051 455 K CB 0.599 33.173 32.500 0.125 0.000 0.907 455 K HN -0.044 nan 8.250 nan 0.000 0.554 456 F N 1.864 121.828 119.950 0.024 0.000 2.506 456 F HA 0.139 4.666 4.527 -0.000 0.000 0.351 456 F C 1.000 176.961 175.800 0.268 0.000 1.136 456 F CA 0.067 58.132 58.000 0.108 0.000 1.298 456 F CB 0.869 39.864 39.000 -0.008 0.000 1.145 456 F HN -0.242 nan 8.300 nan 0.000 0.593 457 S N 2.844 118.765 115.700 0.369 0.000 2.546 457 S HA 0.497 4.967 4.470 -0.000 0.000 0.274 457 S C 0.282 174.902 174.600 0.034 0.000 1.121 457 S CA -0.712 57.623 58.200 0.224 0.000 0.887 457 S CB 1.038 64.308 63.200 0.117 0.000 1.094 457 S HN 0.648 nan 8.310 nan 0.000 0.474 458 L N 1.575 122.741 121.223 -0.095 0.000 2.209 458 L HA 0.157 4.497 4.340 -0.000 0.000 0.207 458 L C -0.008 176.813 176.870 -0.082 0.000 1.094 458 L CA 0.617 55.273 54.840 -0.305 0.000 0.790 458 L CB -0.095 41.797 42.059 -0.278 0.000 0.932 458 L HN 0.695 nan 8.230 nan 0.000 0.447 459 D N 0.234 120.650 120.400 0.028 0.000 2.422 459 D HA 0.108 4.748 4.640 -0.000 0.000 0.227 459 D C 1.154 177.536 176.300 0.137 0.000 1.190 459 D CA -0.165 53.878 54.000 0.072 0.000 0.905 459 D CB 0.446 41.286 40.800 0.066 0.000 1.034 459 D HN 0.065 nan 8.370 nan 0.000 0.507 460 L N 0.630 121.927 121.223 0.123 0.000 2.046 460 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 460 L C 1.924 178.887 176.870 0.155 0.000 1.077 460 L CA 1.116 56.052 54.840 0.161 0.000 0.747 460 L CB -0.464 41.699 42.059 0.173 0.000 0.896 460 L HN 0.336 nan 8.230 nan 0.000 0.432 461 D N 0.178 120.635 120.400 0.095 0.000 2.220 461 D HA -0.230 4.410 4.640 -0.000 0.000 0.198 461 D C 2.173 178.470 176.300 -0.004 0.000 1.001 461 D CA 1.284 55.310 54.000 0.043 0.000 0.875 461 D CB 0.054 40.866 40.800 0.020 0.000 0.921 461 D HN 0.289 nan 8.370 nan 0.000 0.454 462 Q N -1.115 118.667 119.800 -0.030 0.000 2.436 462 Q HA -0.054 4.286 4.340 -0.000 0.000 0.209 462 Q C -0.099 175.589 176.000 -0.520 0.000 0.965 462 Q CA 0.568 56.210 55.803 -0.269 0.000 0.910 462 Q CB 0.128 28.644 28.738 -0.371 0.000 0.980 462 Q HN 0.457 nan 8.270 nan 0.000 0.491 463 Y N -0.144 120.046 120.300 -0.183 0.000 2.485 463 Y HA 0.217 4.767 4.550 -0.000 0.000 0.345 463 Y C -1.468 174.387 175.900 -0.076 0.000 0.998 463 Y CA -2.658 55.303 58.100 -0.232 0.000 1.059 463 Y CB 1.059 39.088 38.460 -0.718 0.000 1.234 463 Y HN -0.173 nan 8.280 nan 0.000 0.461 464 P HA -0.264 nan 4.420 nan 0.000 0.213 464 P C 1.746 179.130 177.300 0.140 0.000 1.176 464 P CA 1.710 64.865 63.100 0.091 0.000 0.919 464 P CB 0.533 32.272 31.700 0.065 0.000 0.791 465 L N -0.657 120.674 121.223 0.181 0.000 2.079 465 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 465 L C 2.681 179.727 176.870 0.292 0.000 1.081 465 L CA 2.050 57.002 54.840 0.187 0.000 0.752 465 L CB -1.303 40.806 42.059 0.084 0.000 0.896 465 L HN 0.063 nan 8.230 nan 0.000 0.433 466 G N -0.281 108.708 108.800 0.315 0.000 2.491 466 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 466 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 466 G C 1.561 176.600 174.900 0.231 0.000 1.180 466 G CA 0.912 46.179 45.100 0.277 0.000 0.774 466 G HN 0.352 nan 8.290 nan 0.000 0.562 467 R N 0.457 121.051 120.500 0.156 0.000 2.080 467 R HA -0.012 4.328 4.340 -0.000 0.000 0.236 467 R C 2.682 179.039 176.300 0.096 0.000 1.137 467 R CA 1.536 57.692 56.100 0.093 0.000 0.943 467 R CB -0.342 29.990 30.300 0.054 0.000 0.846 467 R HN 0.283 nan 8.270 nan 0.000 0.431 468 K N -0.051 120.444 120.400 0.157 0.000 2.089 468 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 468 K C 1.945 178.644 176.600 0.166 0.000 1.048 468 K CA 1.740 58.150 56.287 0.205 0.000 0.926 468 K CB -0.346 32.347 32.500 0.321 0.000 0.714 468 K HN 0.088 nan 8.250 nan 0.000 0.448 469 F N 1.871 121.855 119.950 0.057 0.000 2.051 469 F HA -0.190 4.337 4.527 0.000 0.000 0.296 469 F C 1.839 177.412 175.800 -0.379 0.000 1.122 469 F CA 1.378 59.179 58.000 -0.332 0.000 1.201 469 F CB -0.452 38.456 39.000 -0.153 0.000 0.978 469 F HN -0.112 nan 8.300 nan 0.000 0.472 470 L N -0.472 120.591 121.223 -0.267 0.000 2.043 470 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 470 L C 2.381 179.040 176.870 -0.351 0.000 1.075 470 L CA 1.396 56.037 54.840 -0.332 0.000 0.752 470 L CB -1.062 40.941 42.059 -0.093 0.000 0.891 470 L HN 0.082 nan 8.230 nan 0.000 0.432 471 V N -0.441 119.328 119.914 -0.241 0.000 2.220 471 V HA -0.341 3.779 4.120 -0.000 0.000 0.246 471 V C 2.524 178.440 176.094 -0.296 0.000 1.049 471 V CA 2.160 64.340 62.300 -0.199 0.000 1.003 471 V CB -0.755 31.005 31.823 -0.105 0.000 0.634 471 V HN 0.579 nan 8.190 nan 0.000 0.444 472 Q N 0.359 119.920 119.800 -0.399 0.000 2.197 472 Q HA -0.263 4.077 4.340 -0.000 0.000 0.207 472 Q C 2.105 177.765 176.000 -0.567 0.000 0.984 472 Q CA 2.448 57.948 55.803 -0.505 0.000 0.869 472 Q CB -0.303 27.946 28.738 -0.816 0.000 0.906 472 Q HN 0.634 nan 8.270 nan 0.000 0.426 473 A N -0.120 122.270 122.820 -0.717 0.000 1.968 473 A HA 0.302 4.622 4.320 -0.000 0.000 0.217 473 A C 1.123 178.490 177.584 -0.362 0.000 1.169 473 A CA 1.529 53.196 52.037 -0.617 0.000 0.638 473 A CB -0.465 18.043 19.000 -0.820 0.000 0.812 473 A HN 0.680 nan 8.150 nan 0.000 0.446 474 G N 0.000 108.614 108.800 -0.311 0.000 5.446 474 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 474 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 474 G CA 0.000 44.982 45.100 -0.196 0.000 0.502 474 G HN 0.000 nan 8.290 nan 0.000 0.925