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 2iod_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGSQSETVCV TGASGFIGSW LVMRLLERGY TVRATVRDPT NVKKVKHLLD DATA SEQUENCE LPKAETHLTL WKADLADEGS FDEAIKGCTG VFHVATPMXX XSKDPENEVI DATA SEQUENCE KPTIEGMLGI MKSCAAAKTV RRLVFTSSAG TVNIQEHQLP VYDESCWSDM DATA SEQUENCE EFCRAKKMTA WMYFVSKTLA EQAAWKYAKE NNIDFITIIP TLVVGPFIMS DATA SEQUENCE SMPPSLITAL SPITGNEAHY SIIRQGQFVH LDDLCNAHIY LFENPKAEGR DATA SEQUENCE YICSSHDCII LDLAKMLREK YPEYNIPTEF KGVDENLKSV CFSSKKLTDL DATA SEQUENCE GFEFKYSLED MFTGAVDTCR AKGLLPPSH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 G N 2.236 111.037 108.800 0.002 0.000 2.283 2 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.280 2 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.280 2 G C -0.118 174.786 174.900 0.006 0.000 1.029 2 G CA 0.674 45.777 45.100 0.005 0.000 0.840 2 G HN 0.474 nan 8.290 nan 0.000 0.505 3 S N 0.230 115.931 115.700 0.002 0.000 2.562 3 S HA 0.557 5.026 4.470 -0.001 0.000 0.281 3 S C 0.815 175.418 174.600 0.006 0.000 1.333 3 S CA 0.584 58.786 58.200 0.002 0.000 1.052 3 S CB 0.987 64.184 63.200 -0.006 0.000 0.884 3 S HN 1.314 nan 8.310 nan 0.000 0.506 4 Q N 2.134 121.943 119.800 0.015 0.000 2.313 4 Q HA 0.361 4.701 4.340 -0.001 0.000 0.266 4 Q C 0.427 176.440 176.000 0.022 0.000 0.989 4 Q CA -0.266 55.553 55.803 0.026 0.000 0.890 4 Q CB 0.190 28.948 28.738 0.034 0.000 1.200 4 Q HN 0.748 nan 8.270 nan 0.000 0.396 5 S N 1.729 117.451 115.700 0.036 0.000 2.642 5 S HA 0.054 4.524 4.470 -0.001 0.000 0.308 5 S C 0.039 174.674 174.600 0.059 0.000 1.255 5 S CA 0.538 58.758 58.200 0.033 0.000 1.057 5 S CB -0.046 63.230 63.200 0.126 0.000 0.785 5 S HN 0.710 nan 8.310 nan 0.000 0.500 6 E N 3.263 123.487 120.200 0.039 0.000 2.283 6 E HA 0.425 4.775 4.350 -0.001 0.000 0.267 6 E C -0.655 176.094 176.600 0.249 0.000 1.045 6 E CA -0.939 55.547 56.400 0.144 0.000 0.884 6 E CB 0.698 30.510 29.700 0.187 0.000 1.106 6 E HN 0.405 nan 8.360 nan 0.000 0.408 7 T N 1.425 116.105 114.554 0.210 0.000 2.771 7 T HA 0.420 4.770 4.350 -0.001 0.000 0.281 7 T C -0.266 174.518 174.700 0.140 0.000 0.982 7 T CA -0.744 61.463 62.100 0.178 0.000 0.978 7 T CB 0.922 69.860 68.868 0.115 0.000 0.930 7 T HN 0.458 nan 8.240 nan 0.000 0.447 8 V N 0.248 120.230 119.914 0.113 0.000 3.001 8 V HA 0.838 4.958 4.120 -0.001 0.000 0.314 8 V C -0.337 175.764 176.094 0.011 0.000 1.099 8 V CA -1.167 61.138 62.300 0.009 0.000 0.989 8 V CB 1.548 33.320 31.823 -0.084 0.000 1.040 8 V HN 0.984 nan 8.190 nan 0.000 0.434 9 C N 2.759 122.058 119.300 -0.001 0.000 2.417 9 C HA 0.873 5.333 4.460 -0.001 0.000 0.324 9 C C -0.376 174.682 174.990 0.112 0.000 1.240 9 C CA -0.078 58.944 59.018 0.008 0.000 1.632 9 C CB 0.500 28.203 27.740 -0.061 0.000 2.241 9 C HN 0.936 nan 8.230 nan 0.000 0.499 10 V N 6.085 126.063 119.914 0.106 0.000 2.407 10 V HA 0.466 4.586 4.120 -0.001 0.000 0.291 10 V C 0.595 176.782 176.094 0.154 0.000 1.018 10 V CA -0.221 62.155 62.300 0.127 0.000 0.842 10 V CB 1.808 33.642 31.823 0.019 0.000 0.996 10 V HN 1.009 nan 8.190 nan 0.000 0.426 11 T N 0.852 115.530 114.554 0.206 0.000 2.909 11 T HA 0.566 4.915 4.350 -0.001 0.000 0.289 11 T C 1.045 175.868 174.700 0.204 0.000 1.005 11 T CA 0.421 62.686 62.100 0.276 0.000 1.084 11 T CB 1.401 70.478 68.868 0.348 0.000 0.975 11 T HN 1.961 nan 8.240 nan 0.000 0.509 12 G N 1.057 109.977 108.800 0.201 0.000 2.176 12 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.252 12 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.252 12 G C 0.957 175.910 174.900 0.087 0.000 1.024 12 G CA 0.108 45.285 45.100 0.129 0.000 0.755 12 G HN 1.506 nan 8.290 nan 0.000 0.507 13 A N 0.258 123.137 122.820 0.098 0.000 2.070 13 A HA 0.207 4.527 4.320 -0.001 0.000 0.220 13 A C 2.576 180.202 177.584 0.070 0.000 1.159 13 A CA 2.379 54.458 52.037 0.069 0.000 0.656 13 A CB -0.537 18.512 19.000 0.081 0.000 0.800 13 A HN 1.737 nan 8.150 nan 0.000 0.453 14 S N -0.587 115.162 115.700 0.081 0.000 2.515 14 S HA 0.234 4.704 4.470 -0.001 0.000 0.231 14 S C 1.152 175.803 174.600 0.084 0.000 0.987 14 S CA 0.325 58.577 58.200 0.086 0.000 0.936 14 S CB -0.621 62.628 63.200 0.081 0.000 0.766 14 S HN 0.669 nan 8.310 nan 0.000 0.528 15 G N 0.218 109.061 108.800 0.070 0.000 2.557 15 G HA2 0.448 4.408 3.960 -0.001 0.000 0.292 15 G HA3 0.448 4.408 3.960 -0.001 0.000 0.292 15 G C 0.200 175.166 174.900 0.109 0.000 1.237 15 G CA -0.616 44.526 45.100 0.070 0.000 0.978 15 G HN 0.138 nan 8.290 nan 0.000 0.498 16 F N -0.037 119.865 119.950 -0.079 0.000 2.046 16 F HA -0.104 4.422 4.527 -0.001 0.000 0.297 16 F C 2.353 178.126 175.800 -0.044 0.000 1.123 16 F CA 1.675 59.616 58.000 -0.099 0.000 1.199 16 F CB -0.239 38.636 39.000 -0.208 0.000 0.972 16 F HN 0.232 nan 8.300 nan 0.000 0.474 17 I N -0.189 120.275 120.570 -0.177 0.000 2.277 17 I HA -0.095 4.074 4.170 -0.001 0.000 0.243 17 I C 2.756 178.765 176.117 -0.180 0.000 1.094 17 I CA 1.163 62.273 61.300 -0.316 0.000 1.393 17 I CB -1.302 36.547 38.000 -0.252 0.000 1.078 17 I HN 0.280 nan 8.210 nan 0.000 0.417 18 G N 0.871 109.612 108.800 -0.097 0.000 2.446 18 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.217 18 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.217 18 G C 1.818 176.693 174.900 -0.042 0.000 1.168 18 G CA 1.195 46.252 45.100 -0.072 0.000 0.771 18 G HN 0.497 nan 8.290 nan 0.000 0.551 19 S N -0.891 114.819 115.700 0.016 0.000 2.382 19 S HA -0.141 4.328 4.470 -0.001 0.000 0.228 19 S C 2.075 176.688 174.600 0.022 0.000 1.027 19 S CA 1.191 59.414 58.200 0.039 0.000 0.991 19 S CB -0.606 62.653 63.200 0.099 0.000 0.823 19 S HN 0.598 nan 8.310 nan 0.000 0.469 20 W N 1.698 122.907 121.300 -0.153 0.000 2.409 20 W HA 0.020 4.679 4.660 -0.001 0.000 0.299 20 W C 1.960 178.366 176.519 -0.189 0.000 1.203 20 W CA 0.756 58.000 57.345 -0.169 0.000 1.298 20 W CB -0.415 28.896 29.460 -0.248 0.000 1.127 20 W HN 0.402 nan 8.180 nan 0.000 0.528 21 L N 0.760 121.953 121.223 -0.051 0.000 2.046 21 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 21 L C 2.378 179.090 176.870 -0.263 0.000 1.077 21 L CA 1.805 56.509 54.840 -0.227 0.000 0.747 21 L CB -1.294 40.518 42.059 -0.412 0.000 0.896 21 L HN -0.218 nan 8.230 nan 0.000 0.432 22 V N -0.344 119.451 119.914 -0.198 0.000 2.332 22 V HA -0.374 3.746 4.120 -0.001 0.000 0.248 22 V C 2.602 178.607 176.094 -0.149 0.000 1.055 22 V CA 2.246 64.455 62.300 -0.153 0.000 1.038 22 V CB -0.616 31.165 31.823 -0.070 0.000 0.651 22 V HN 0.621 nan 8.190 nan 0.000 0.450 23 M N -0.553 118.931 119.600 -0.193 0.000 2.080 23 M HA -0.213 4.266 4.480 -0.001 0.000 0.260 23 M C 2.467 178.623 176.300 -0.239 0.000 1.068 23 M CA 1.933 57.083 55.300 -0.251 0.000 1.109 23 M CB -0.261 32.077 32.600 -0.436 0.000 1.342 23 M HN 0.156 nan 8.290 nan 0.000 0.405 24 R N 0.520 120.864 120.500 -0.259 0.000 2.075 24 R HA -0.043 4.296 4.340 -0.001 0.000 0.232 24 R C 2.160 178.415 176.300 -0.075 0.000 1.126 24 R CA 1.299 57.310 56.100 -0.148 0.000 0.963 24 R CB -1.221 29.033 30.300 -0.075 0.000 0.858 24 R HN 0.482 nan 8.270 nan 0.000 0.435 25 L N 0.537 121.685 121.223 -0.125 0.000 2.017 25 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 25 L C 2.493 179.412 176.870 0.083 0.000 1.073 25 L CA 1.196 55.994 54.840 -0.070 0.000 0.745 25 L CB -0.547 41.339 42.059 -0.289 0.000 0.894 25 L HN 0.098 nan 8.230 nan 0.000 0.432 26 L N -0.570 120.653 121.223 -0.001 0.000 2.012 26 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 26 L C 2.487 179.332 176.870 -0.042 0.000 1.073 26 L CA 1.421 56.255 54.840 -0.010 0.000 0.748 26 L CB -0.566 41.477 42.059 -0.027 0.000 0.891 26 L HN 0.272 nan 8.230 nan 0.000 0.431 27 E N -0.292 119.879 120.200 -0.048 0.000 2.209 27 E HA -0.246 4.104 4.350 -0.001 0.000 0.196 27 E C 2.072 178.664 176.600 -0.013 0.000 0.993 27 E CA 0.772 57.144 56.400 -0.046 0.000 0.819 27 E CB -0.026 29.640 29.700 -0.057 0.000 0.745 27 E HN 0.264 nan 8.360 nan 0.000 0.477 28 R N -0.565 119.963 120.500 0.046 0.000 2.310 28 R HA 0.023 4.363 4.340 -0.001 0.000 0.202 28 R C 0.694 176.993 176.300 -0.001 0.000 0.933 28 R CA 0.727 56.877 56.100 0.083 0.000 1.054 28 R CB 0.265 30.703 30.300 0.229 0.000 0.985 28 R HN 0.211 nan 8.270 nan 0.000 0.489 29 G N -0.539 108.229 108.800 -0.053 0.000 2.132 29 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.234 29 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.234 29 G C -0.432 174.369 174.900 -0.164 0.000 0.989 29 G CA -0.034 44.968 45.100 -0.163 0.000 0.676 29 G HN 0.285 nan 8.290 nan 0.000 0.522 30 Y N 0.669 120.947 120.300 -0.036 0.000 2.300 30 Y HA 0.534 5.083 4.550 -0.001 0.000 0.328 30 Y C 1.377 177.322 175.900 0.076 0.000 1.270 30 Y CA 0.465 58.585 58.100 0.034 0.000 1.352 30 Y CB 1.119 39.603 38.460 0.041 0.000 1.286 30 Y HN 0.058 nan 8.280 nan 0.000 0.536 31 T N 2.899 117.649 114.554 0.326 0.000 2.767 31 T HA 0.486 4.836 4.350 -0.001 0.000 0.288 31 T C -0.803 174.039 174.700 0.236 0.000 0.963 31 T CA -0.581 61.698 62.100 0.298 0.000 1.019 31 T CB 0.346 69.365 68.868 0.251 0.000 0.923 31 T HN 0.279 nan 8.240 nan 0.000 0.468 32 V N 4.896 124.929 119.914 0.197 0.000 2.495 32 V HA 0.473 4.593 4.120 -0.001 0.000 0.298 32 V C 0.132 176.332 176.094 0.176 0.000 1.031 32 V CA -1.043 61.340 62.300 0.139 0.000 0.871 32 V CB 1.757 33.631 31.823 0.085 0.000 0.988 32 V HN 0.739 nan 8.190 nan 0.000 0.432 33 R N 3.220 123.804 120.500 0.141 0.000 2.233 33 R HA 0.668 5.008 4.340 -0.001 0.000 0.334 33 R C -0.183 176.222 176.300 0.175 0.000 1.037 33 R CA -0.273 55.944 56.100 0.195 0.000 0.920 33 R CB 1.475 31.671 30.300 -0.175 0.000 1.137 33 R HN 0.807 nan 8.270 nan 0.000 0.492 34 A N 2.364 125.359 122.820 0.290 0.000 2.276 34 A HA 0.297 4.617 4.320 -0.001 0.000 0.300 34 A C 0.450 178.195 177.584 0.269 0.000 1.235 34 A CA -0.512 51.650 52.037 0.208 0.000 0.867 34 A CB 0.676 19.763 19.000 0.145 0.000 1.137 34 A HN 0.651 nan 8.150 nan 0.000 0.527 35 T N 0.134 114.822 114.554 0.224 0.000 2.875 35 T HA 0.641 4.991 4.350 -0.001 0.000 0.284 35 T C -0.137 174.666 174.700 0.171 0.000 0.995 35 T CA -0.057 62.178 62.100 0.225 0.000 1.060 35 T CB 0.797 69.812 68.868 0.244 0.000 0.967 35 T HN 1.667 nan 8.240 nan 0.000 0.476 36 V N 1.594 121.583 119.914 0.124 0.000 2.925 36 V HA 0.589 4.709 4.120 -0.001 0.000 0.311 36 V C 0.944 177.070 176.094 0.054 0.000 1.104 36 V CA -1.352 61.002 62.300 0.089 0.000 0.954 36 V CB 1.877 33.742 31.823 0.071 0.000 1.022 36 V HN 0.897 nan 8.190 nan 0.000 0.427 37 R N 0.493 121.024 120.500 0.051 0.000 2.115 37 R HA 0.087 4.427 4.340 -0.001 0.000 0.226 37 R C -0.047 176.261 176.300 0.013 0.000 1.100 37 R CA 1.592 57.708 56.100 0.027 0.000 0.980 37 R CB 0.184 30.508 30.300 0.039 0.000 0.875 37 R HN 0.935 nan 8.270 nan 0.000 0.445 38 D N -0.435 119.976 120.400 0.018 0.000 2.358 38 D HA 0.119 4.758 4.640 -0.001 0.000 0.253 38 D C -2.032 174.272 176.300 0.007 0.000 1.288 38 D CA -2.149 51.856 54.000 0.008 0.000 0.950 38 D CB 1.545 42.351 40.800 0.010 0.000 1.197 38 D HN -0.156 nan 8.370 nan 0.000 0.550 39 P HA -0.068 nan 4.420 nan 0.000 0.239 39 P C 0.949 178.240 177.300 -0.015 0.000 1.184 39 P CA 0.699 63.794 63.100 -0.009 0.000 0.760 39 P CB -0.015 31.668 31.700 -0.028 0.000 0.884 40 T N -5.070 109.476 114.554 -0.013 0.000 3.100 40 T HA 0.015 4.364 4.350 -0.001 0.000 0.253 40 T C 0.981 175.677 174.700 -0.008 0.000 1.118 40 T CA -0.206 61.886 62.100 -0.014 0.000 1.058 40 T CB -0.746 68.113 68.868 -0.014 0.000 0.953 40 T HN -0.076 nan 8.240 nan 0.000 0.515 41 N N 2.043 120.744 118.700 0.001 0.000 2.402 41 N HA 0.098 4.838 4.740 -0.001 0.000 0.259 41 N C 1.206 176.720 175.510 0.007 0.000 1.167 41 N CA -0.066 52.990 53.050 0.009 0.000 0.949 41 N CB 1.009 39.508 38.487 0.020 0.000 1.212 41 N HN 0.037 nan 8.380 nan 0.000 0.493 42 V N 3.996 123.908 119.914 -0.003 0.000 2.380 42 V HA -0.301 3.818 4.120 -0.001 0.000 0.251 42 V C 2.717 178.799 176.094 -0.019 0.000 1.063 42 V CA 2.732 65.019 62.300 -0.023 0.000 1.055 42 V CB -0.933 30.876 31.823 -0.023 0.000 0.657 42 V HN 0.822 nan 8.190 nan 0.000 0.455 43 K N -0.285 120.135 120.400 0.034 0.000 2.288 43 K HA -0.089 4.231 4.320 -0.001 0.000 0.201 43 K C 1.958 178.661 176.600 0.173 0.000 1.048 43 K CA 1.410 57.763 56.287 0.110 0.000 0.956 43 K CB -0.363 32.196 32.500 0.098 0.000 0.746 43 K HN 0.582 nan 8.250 nan 0.000 0.461 44 K N -0.248 120.214 120.400 0.104 0.000 2.374 44 K HA 0.114 4.433 4.320 -0.001 0.000 0.202 44 K C 1.389 178.042 176.600 0.089 0.000 1.040 44 K CA 0.829 57.184 56.287 0.115 0.000 1.085 44 K CB 1.034 33.579 32.500 0.075 0.000 0.873 44 K HN 0.295 nan 8.250 nan 0.000 0.539 45 V N -3.052 116.885 119.914 0.038 0.000 3.539 45 V HA 0.137 4.257 4.120 -0.001 0.000 0.262 45 V C 1.877 177.939 176.094 -0.052 0.000 1.381 45 V CA 0.052 62.357 62.300 0.008 0.000 1.060 45 V CB 0.197 32.017 31.823 -0.005 0.000 0.842 45 V HN 0.001 nan 8.190 nan 0.000 0.445 46 K N 0.415 120.720 120.400 -0.158 0.000 2.074 46 K HA -0.234 4.086 4.320 -0.001 0.000 0.209 46 K C 2.102 178.521 176.600 -0.303 0.000 1.048 46 K CA 2.275 58.385 56.287 -0.294 0.000 0.926 46 K CB -0.362 31.853 32.500 -0.476 0.000 0.713 46 K HN 0.729 nan 8.250 nan 0.000 0.444 47 H N 0.120 119.207 119.070 0.027 0.000 2.529 47 H HA -0.002 4.553 4.556 -0.001 0.000 0.277 47 H C 2.067 177.405 175.328 0.016 0.000 0.999 47 H CA 0.781 56.846 56.048 0.028 0.000 1.256 47 H CB 0.162 29.957 29.762 0.055 0.000 1.402 47 H HN 0.241 nan 8.280 nan 0.000 0.566 48 L N 0.246 121.518 121.223 0.083 0.000 2.095 48 L HA -0.056 4.284 4.340 -0.001 0.000 0.204 48 L C 2.291 179.172 176.870 0.019 0.000 1.080 48 L CA 0.603 55.472 54.840 0.048 0.000 0.759 48 L CB -0.203 41.886 42.059 0.050 0.000 0.914 48 L HN 0.163 nan 8.230 nan 0.000 0.439 49 L N -0.577 120.644 121.223 -0.002 0.000 2.395 49 L HA -0.109 4.231 4.340 -0.001 0.000 0.218 49 L C 1.471 178.333 176.870 -0.014 0.000 1.130 49 L CA 0.461 55.294 54.840 -0.012 0.000 0.826 49 L CB -0.383 41.658 42.059 -0.029 0.000 0.941 49 L HN 0.218 nan 8.230 nan 0.000 0.451 50 D N 0.092 120.483 120.400 -0.015 0.000 2.355 50 D HA 0.100 4.740 4.640 -0.001 0.000 0.218 50 D C 0.875 177.172 176.300 -0.004 0.000 1.004 50 D CA 0.363 54.359 54.000 -0.007 0.000 0.880 50 D CB 0.133 40.934 40.800 0.001 0.000 0.911 50 D HN 0.196 nan 8.370 nan 0.000 0.528 51 L N 1.613 122.832 121.223 -0.007 0.000 2.456 51 L HA 0.158 4.497 4.340 -0.001 0.000 0.272 51 L C -1.950 174.906 176.870 -0.022 0.000 1.189 51 L CA -1.607 53.216 54.840 -0.029 0.000 0.846 51 L CB -0.067 41.966 42.059 -0.043 0.000 1.111 51 L HN -0.277 nan 8.230 nan 0.000 0.475 52 P HA 0.004 nan 4.420 nan 0.000 0.263 52 P C -0.317 176.978 177.300 -0.009 0.000 1.195 52 P CA 0.229 63.315 63.100 -0.024 0.000 0.762 52 P CB 0.347 32.021 31.700 -0.043 0.000 0.799 53 K N 1.001 121.416 120.400 0.025 0.000 3.512 53 K HA -0.239 4.080 4.320 -0.001 0.000 0.309 53 K C 1.179 177.853 176.600 0.124 0.000 1.350 53 K CA 0.726 57.064 56.287 0.085 0.000 0.960 53 K CB -2.056 30.456 32.500 0.021 0.000 1.290 53 K HN 0.494 nan 8.250 nan 0.000 0.454 54 A N 1.528 124.388 122.820 0.066 0.000 1.877 54 A HA -0.215 4.105 4.320 -0.001 0.000 0.216 54 A C 1.982 179.599 177.584 0.054 0.000 1.186 54 A CA 1.747 53.820 52.037 0.060 0.000 0.620 54 A CB -0.229 18.788 19.000 0.028 0.000 0.822 54 A HN 0.403 nan 8.150 nan 0.000 0.443 55 E N -0.745 119.477 120.200 0.037 0.000 2.113 55 E HA -0.258 4.091 4.350 -0.001 0.000 0.210 55 E C 2.077 178.679 176.600 0.004 0.000 1.040 55 E CA 2.512 58.922 56.400 0.016 0.000 0.847 55 E CB -0.472 29.237 29.700 0.015 0.000 0.755 55 E HN 0.836 nan 8.360 nan 0.000 0.459 56 T N -3.421 111.141 114.554 0.013 0.000 3.001 56 T HA 0.093 4.442 4.350 -0.001 0.000 0.251 56 T C 1.345 175.887 174.700 -0.263 0.000 1.040 56 T CA 0.032 62.066 62.100 -0.109 0.000 0.985 56 T CB 0.088 68.861 68.868 -0.157 0.000 1.011 56 T HN 0.174 nan 8.240 nan 0.000 0.509 57 H N -0.570 118.523 119.070 0.037 0.000 3.046 57 H HA 0.433 4.989 4.556 -0.001 0.000 0.262 57 H C -0.386 174.988 175.328 0.076 0.000 1.044 57 H CA -0.398 55.684 56.048 0.058 0.000 1.209 57 H CB 1.008 30.803 29.762 0.055 0.000 1.507 57 H HN 0.225 nan 8.280 nan 0.000 0.507 58 L N 2.690 124.002 121.223 0.148 0.000 2.307 58 L HA 0.315 4.654 4.340 -0.001 0.000 0.284 58 L C 0.138 177.067 176.870 0.100 0.000 1.023 58 L CA -0.328 54.589 54.840 0.128 0.000 0.810 58 L CB 1.515 43.631 42.059 0.095 0.000 1.231 58 L HN 0.058 nan 8.230 nan 0.000 0.423 59 T N 2.663 117.311 114.554 0.157 0.000 2.924 59 T HA 0.723 5.073 4.350 -0.001 0.000 0.291 59 T C -0.456 174.311 174.700 0.112 0.000 1.045 59 T CA -0.882 61.267 62.100 0.082 0.000 1.015 59 T CB 1.360 70.303 68.868 0.125 0.000 1.103 59 T HN 0.470 nan 8.240 nan 0.000 0.496 60 L N 1.082 122.220 121.223 -0.142 0.000 2.346 60 L HA 0.668 5.008 4.340 -0.001 0.000 0.276 60 L C -1.405 175.277 176.870 -0.314 0.000 1.006 60 L CA -0.848 53.960 54.840 -0.054 0.000 0.817 60 L CB 1.710 43.736 42.059 -0.055 0.000 1.272 60 L HN 0.715 nan 8.230 nan 0.000 0.421 61 W N 2.273 123.570 121.300 -0.005 0.000 2.781 61 W HA 0.434 5.094 4.660 -0.001 0.000 0.333 61 W C -0.286 176.199 176.519 -0.058 0.000 1.047 61 W CA -0.657 56.672 57.345 -0.027 0.000 1.236 61 W CB 1.590 31.040 29.460 -0.016 0.000 1.394 61 W HN 0.253 nan 8.180 nan 0.000 0.466 62 K N 2.568 123.028 120.400 0.099 0.000 2.276 62 K HA 0.745 5.065 4.320 -0.001 0.000 0.285 62 K C -0.448 176.104 176.600 -0.079 0.000 1.062 62 K CA 0.025 56.316 56.287 0.006 0.000 0.918 62 K CB 0.415 32.904 32.500 -0.019 0.000 1.055 62 K HN 0.607 nan 8.250 nan 0.000 0.477 63 A N 3.694 126.408 122.820 -0.178 0.000 2.594 63 A HA 0.413 4.732 4.320 -0.001 0.000 0.295 63 A C -1.877 175.517 177.584 -0.317 0.000 1.071 63 A CA -0.840 50.914 52.037 -0.471 0.000 0.685 63 A CB 1.733 20.019 19.000 -1.191 0.000 1.285 63 A HN 0.749 nan 8.150 nan 0.000 0.405 64 D N 1.289 121.534 120.400 -0.259 0.000 2.896 64 D HA 0.408 5.048 4.640 -0.001 0.000 0.241 64 D C 0.581 176.992 176.300 0.186 0.000 1.188 64 D CA -0.471 53.539 54.000 0.017 0.000 0.879 64 D CB 1.867 42.675 40.800 0.014 0.000 1.553 64 D HN 0.355 nan 8.370 nan 0.000 0.515 65 L N 2.400 123.824 121.223 0.335 0.000 2.191 65 L HA -0.118 4.222 4.340 -0.001 0.000 0.212 65 L C 2.352 179.326 176.870 0.172 0.000 1.103 65 L CA 1.367 56.404 54.840 0.329 0.000 0.769 65 L CB -0.168 42.033 42.059 0.236 0.000 0.908 65 L HN 0.470 nan 8.230 nan 0.000 0.438 66 A N -1.496 121.394 122.820 0.117 0.000 2.168 66 A HA -0.058 4.262 4.320 -0.001 0.000 0.215 66 A C 0.315 177.931 177.584 0.053 0.000 1.152 66 A CA 0.637 52.714 52.037 0.068 0.000 0.716 66 A CB -0.248 18.781 19.000 0.049 0.000 0.794 66 A HN 0.219 nan 8.150 nan 0.000 0.465 67 D N 0.957 121.392 120.400 0.059 0.000 2.329 67 D HA 0.476 5.115 4.640 -0.001 0.000 0.232 67 D C 0.214 176.543 176.300 0.047 0.000 1.088 67 D CA 0.269 54.289 54.000 0.032 0.000 0.835 67 D CB 1.010 41.810 40.800 0.001 0.000 1.078 67 D HN 0.427 nan 8.370 nan 0.000 0.495 68 E N 0.268 120.487 120.200 0.032 0.000 2.414 68 E HA 0.420 4.770 4.350 -0.001 0.000 0.263 68 E C 1.356 177.974 176.600 0.031 0.000 1.000 68 E CA -0.132 56.286 56.400 0.030 0.000 0.914 68 E CB 0.011 29.717 29.700 0.010 0.000 0.948 68 E HN 0.711 nan 8.360 nan 0.000 0.444 69 G N 1.248 110.075 108.800 0.045 0.000 2.166 69 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.260 69 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.260 69 G C 1.404 176.329 174.900 0.041 0.000 0.986 69 G CA 1.698 46.824 45.100 0.043 0.000 0.683 69 G HN 1.932 nan 8.290 nan 0.000 0.527 70 S N -1.092 114.627 115.700 0.032 0.000 2.481 70 S HA 0.222 4.692 4.470 -0.001 0.000 0.231 70 S C 1.666 176.110 174.600 -0.259 0.000 0.996 70 S CA 1.300 59.426 58.200 -0.124 0.000 0.942 70 S CB -0.281 62.792 63.200 -0.212 0.000 0.768 70 S HN 0.385 nan 8.310 nan 0.000 0.520 71 F N 1.695 121.623 119.950 -0.036 0.000 2.727 71 F HA 0.323 4.849 4.527 -0.001 0.000 0.302 71 F C 1.790 177.532 175.800 -0.097 0.000 1.097 71 F CA -0.498 57.462 58.000 -0.067 0.000 1.330 71 F CB -0.139 38.801 39.000 -0.100 0.000 1.084 71 F HN 0.075 nan 8.300 nan 0.000 0.578 72 D N 1.371 121.813 120.400 0.070 0.000 2.126 72 D HA -0.247 4.393 4.640 -0.001 0.000 0.190 72 D C 2.412 178.694 176.300 -0.031 0.000 1.001 72 D CA 2.161 56.170 54.000 0.015 0.000 0.841 72 D CB -0.369 40.441 40.800 0.017 0.000 0.949 72 D HN 0.439 nan 8.370 nan 0.000 0.446 73 E N 0.657 120.841 120.200 -0.026 0.000 2.047 73 E HA 0.013 4.363 4.350 -0.001 0.000 0.191 73 E C 2.118 178.516 176.600 -0.338 0.000 0.987 73 E CA 1.615 57.990 56.400 -0.041 0.000 0.799 73 E CB -0.918 28.876 29.700 0.156 0.000 0.752 73 E HN 0.339 nan 8.360 nan 0.000 0.449 74 A N 0.278 122.815 122.820 -0.472 0.000 1.933 74 A HA 0.041 4.361 4.320 -0.001 0.000 0.218 74 A C 2.461 179.682 177.584 -0.606 0.000 1.175 74 A CA 1.533 52.964 52.037 -1.012 0.000 0.628 74 A CB -0.341 18.266 19.000 -0.655 0.000 0.814 74 A HN 0.502 nan 8.150 nan 0.000 0.444 75 I N -0.839 119.564 120.570 -0.278 0.000 2.406 75 I HA -0.071 4.099 4.170 -0.001 0.000 0.249 75 I C 1.155 177.188 176.117 -0.139 0.000 1.122 75 I CA 0.320 61.522 61.300 -0.163 0.000 1.431 75 I CB -0.092 37.861 38.000 -0.078 0.000 1.087 75 I HN 0.165 nan 8.210 nan 0.000 0.424 76 K N 1.586 121.907 120.400 -0.132 0.000 2.473 76 K HA -0.006 4.314 4.320 -0.001 0.000 0.277 76 K C 0.967 177.526 176.600 -0.067 0.000 1.052 76 K CA 1.038 57.280 56.287 -0.075 0.000 1.114 76 K CB -0.004 32.466 32.500 -0.049 0.000 0.869 76 K HN 0.431 nan 8.250 nan 0.000 0.481 77 G N 2.823 111.607 108.800 -0.026 0.000 2.179 77 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.260 77 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.260 77 G C 0.151 175.055 174.900 0.007 0.000 0.977 77 G CA 0.033 45.134 45.100 0.000 0.000 0.641 77 G HN 0.661 nan 8.290 nan 0.000 0.533 78 C N 1.179 120.469 119.300 -0.016 0.000 2.539 78 C HA 0.596 5.055 4.460 -0.001 0.000 0.392 78 C C 2.247 177.263 174.990 0.044 0.000 1.269 78 C CA 0.558 59.578 59.018 0.004 0.000 2.250 78 C CB 0.953 28.666 27.740 -0.045 0.000 2.584 78 C HN 0.705 nan 8.230 nan 0.000 0.589 79 T N -0.382 114.230 114.554 0.098 0.000 3.067 79 T HA 0.293 4.642 4.350 -0.001 0.000 0.257 79 T C 0.673 175.498 174.700 0.208 0.000 1.105 79 T CA 0.605 62.804 62.100 0.165 0.000 1.104 79 T CB 0.107 69.119 68.868 0.240 0.000 0.925 79 T HN 0.947 nan 8.240 nan 0.000 0.498 80 G N -0.012 108.808 108.800 0.033 0.000 2.690 80 G HA2 0.584 4.543 3.960 -0.001 0.000 0.293 80 G HA3 0.584 4.543 3.960 -0.001 0.000 0.293 80 G C -1.942 172.767 174.900 -0.319 0.000 1.399 80 G CA -0.653 44.318 45.100 -0.216 0.000 0.890 80 G HN 0.218 nan 8.290 nan 0.000 0.485 81 V N 0.430 120.122 119.914 -0.371 0.000 2.709 81 V HA 0.570 4.689 4.120 -0.001 0.000 0.308 81 V C -1.300 174.561 176.094 -0.388 0.000 1.062 81 V CA -0.680 61.476 62.300 -0.240 0.000 0.901 81 V CB 1.713 33.472 31.823 -0.107 0.000 1.003 81 V HN 0.603 nan 8.190 nan 0.000 0.425 82 F N 3.062 122.979 119.950 -0.055 0.000 2.347 82 F HA 0.430 4.956 4.527 -0.001 0.000 0.366 82 F C 0.155 176.025 175.800 0.118 0.000 1.107 82 F CA -0.534 57.483 58.000 0.029 0.000 1.058 82 F CB 0.907 39.886 39.000 -0.036 0.000 1.236 82 F HN 0.569 nan 8.300 nan 0.000 0.456 83 H N 3.620 122.809 119.070 0.198 0.000 2.787 83 H HA 0.432 4.987 4.556 -0.001 0.000 0.275 83 H C 0.064 175.513 175.328 0.202 0.000 1.183 83 H CA -0.597 55.561 56.048 0.183 0.000 1.290 83 H CB 0.650 30.537 29.762 0.208 0.000 1.438 83 H HN 0.457 nan 8.280 nan 0.000 0.487 84 V N 3.375 123.316 119.914 0.044 0.000 2.922 84 V HA 0.277 4.396 4.120 -0.001 0.000 0.242 84 V C 1.510 177.524 176.094 -0.134 0.000 1.094 84 V CA 0.505 62.757 62.300 -0.080 0.000 1.106 84 V CB -0.678 31.128 31.823 -0.029 0.000 0.799 84 V HN 0.838 nan 8.190 nan 0.000 0.474 85 A N 0.387 123.193 122.820 -0.024 0.000 2.555 85 A HA 0.419 4.739 4.320 -0.001 0.000 0.233 85 A C 0.314 177.887 177.584 -0.017 0.000 1.060 85 A CA 1.194 53.257 52.037 0.043 0.000 0.759 85 A CB 0.115 19.251 19.000 0.227 0.000 0.995 85 A HN 0.370 nan 8.150 nan 0.000 0.506 86 T N 1.589 116.165 114.554 0.035 0.000 2.942 86 T HA 0.543 4.893 4.350 -0.001 0.000 0.327 86 T C -3.057 171.688 174.700 0.076 0.000 1.360 86 T CA -0.904 61.237 62.100 0.068 0.000 1.055 86 T CB 1.365 70.253 68.868 0.033 0.000 1.261 86 T HN 0.381 nan 8.240 nan 0.000 0.485 87 P HA 0.319 nan 4.420 nan 0.000 0.257 87 P C -0.495 176.880 177.300 0.126 0.000 1.227 87 P CA 0.303 63.464 63.100 0.102 0.000 0.981 87 P CB -0.433 31.325 31.700 0.097 0.000 1.044 93 K N 1.025 121.413 120.400 -0.019 0.000 2.365 93 K HA 0.249 4.568 4.320 -0.001 0.000 0.197 93 K C 0.368 176.970 176.600 0.003 0.000 1.042 93 K CA 1.259 57.543 56.287 -0.005 0.000 0.987 93 K CB -0.250 32.250 32.500 0.000 0.000 0.779 93 K HN 0.738 nan 8.250 nan 0.000 0.484 94 D N -0.873 119.522 120.400 -0.009 0.000 2.378 94 D HA 0.305 4.945 4.640 -0.001 0.000 0.265 94 D C -2.395 173.887 176.300 -0.030 0.000 1.229 94 D CA -2.278 51.723 54.000 0.001 0.000 0.914 94 D CB 1.817 42.621 40.800 0.006 0.000 1.140 94 D HN -0.068 nan 8.370 nan 0.000 0.516 95 P HA -0.092 nan 4.420 nan 0.000 0.216 95 P C 1.237 178.447 177.300 -0.150 0.000 1.153 95 P CA 0.717 63.702 63.100 -0.192 0.000 0.848 95 P CB 0.471 31.945 31.700 -0.377 0.000 0.787 96 E N -0.338 119.842 120.200 -0.033 0.000 2.070 96 E HA -0.187 4.163 4.350 -0.001 0.000 0.197 96 E C 1.641 178.233 176.600 -0.012 0.000 1.004 96 E CA 1.161 57.563 56.400 0.005 0.000 0.805 96 E CB -0.829 28.912 29.700 0.068 0.000 0.744 96 E HN 0.379 nan 8.360 nan 0.000 0.451 97 N N 0.395 119.090 118.700 -0.009 0.000 2.368 97 N HA -0.045 4.695 4.740 -0.001 0.000 0.176 97 N C 1.406 176.907 175.510 -0.016 0.000 1.021 97 N CA 0.524 53.570 53.050 -0.007 0.000 0.888 97 N CB 0.189 38.677 38.487 0.002 0.000 0.995 97 N HN 0.325 nan 8.380 nan 0.000 0.437 98 E N -0.046 120.134 120.200 -0.033 0.000 2.452 98 E HA 0.094 4.443 4.350 -0.001 0.000 0.197 98 E C 1.130 177.707 176.600 -0.038 0.000 1.022 98 E CA 0.158 56.540 56.400 -0.030 0.000 0.890 98 E CB 0.860 30.542 29.700 -0.031 0.000 0.918 98 E HN 0.057 nan 8.360 nan 0.000 0.496 99 V N 0.070 119.937 119.914 -0.077 0.000 3.054 99 V HA 0.006 4.125 4.120 -0.001 0.000 0.227 99 V C 1.943 178.006 176.094 -0.053 0.000 1.252 99 V CA 0.072 62.326 62.300 -0.077 0.000 1.279 99 V CB -0.070 31.625 31.823 -0.213 0.000 1.118 99 V HN 0.093 nan 8.190 nan 0.000 0.504 100 I N 0.807 121.322 120.570 -0.092 0.000 2.113 100 I HA -0.272 3.897 4.170 -0.001 0.000 0.238 100 I C 2.553 178.668 176.117 -0.002 0.000 1.070 100 I CA 2.225 63.498 61.300 -0.046 0.000 1.332 100 I CB -0.327 37.642 38.000 -0.051 0.000 1.044 100 I HN 0.268 nan 8.210 nan 0.000 0.402 101 K N 0.969 121.367 120.400 -0.004 0.000 2.002 101 K HA -0.148 4.171 4.320 -0.001 0.000 0.209 101 K C -0.616 175.988 176.600 0.007 0.000 1.048 101 K CA 1.645 57.934 56.287 0.003 0.000 0.930 101 K CB -0.898 31.604 32.500 0.002 0.000 0.714 101 K HN 0.193 nan 8.250 nan 0.000 0.438 102 P HA -0.112 nan 4.420 nan 0.000 0.220 102 P C 0.877 178.203 177.300 0.044 0.000 1.148 102 P CA 1.381 64.499 63.100 0.029 0.000 0.803 102 P CB -0.081 31.643 31.700 0.040 0.000 0.782 103 T N 0.619 115.204 114.554 0.052 0.000 2.708 103 T HA -0.081 4.268 4.350 -0.001 0.000 0.266 103 T C 1.979 176.710 174.700 0.051 0.000 1.037 103 T CA 1.191 63.342 62.100 0.085 0.000 1.146 103 T CB -0.727 68.205 68.868 0.108 0.000 0.865 103 T HN 0.091 nan 8.240 nan 0.000 0.435 104 I N 0.836 121.418 120.570 0.020 0.000 2.202 104 I HA -0.126 4.044 4.170 -0.001 0.000 0.242 104 I C 2.600 178.675 176.117 -0.070 0.000 1.091 104 I CA 1.402 62.689 61.300 -0.022 0.000 1.368 104 I CB -0.378 37.615 38.000 -0.012 0.000 1.058 104 I HN 0.290 nan 8.210 nan 0.000 0.410 105 E N 0.826 120.996 120.200 -0.051 0.000 2.107 105 E HA -0.094 4.256 4.350 -0.001 0.000 0.191 105 E C 2.324 178.863 176.600 -0.101 0.000 0.982 105 E CA 0.955 57.309 56.400 -0.076 0.000 0.809 105 E CB -0.259 29.416 29.700 -0.041 0.000 0.756 105 E HN 0.562 nan 8.360 nan 0.000 0.459 106 G N 1.499 110.261 108.800 -0.063 0.000 2.446 106 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.217 106 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.217 106 G C 1.554 176.304 174.900 -0.251 0.000 1.168 106 G CA 1.129 46.172 45.100 -0.096 0.000 0.771 106 G HN 0.117 nan 8.290 nan 0.000 0.551 107 M N 0.539 120.022 119.600 -0.195 0.000 2.115 107 M HA -0.022 4.458 4.480 -0.001 0.000 0.258 107 M C 2.432 178.481 176.300 -0.418 0.000 1.071 107 M CA 1.506 56.619 55.300 -0.311 0.000 1.100 107 M CB -0.693 31.731 32.600 -0.293 0.000 1.292 107 M HN 0.164 nan 8.290 nan 0.000 0.415 108 L N -0.762 120.232 121.223 -0.383 0.000 2.042 108 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 108 L C 2.483 179.061 176.870 -0.486 0.000 1.076 108 L CA 1.366 55.902 54.840 -0.506 0.000 0.749 108 L CB -1.718 40.101 42.059 -0.400 0.000 0.893 108 L HN 0.630 nan 8.230 nan 0.000 0.432 109 G N 0.661 109.266 108.800 -0.325 0.000 2.529 109 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.219 109 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.219 109 G C 1.531 176.261 174.900 -0.284 0.000 1.177 109 G CA 1.138 46.093 45.100 -0.242 0.000 0.773 109 G HN 0.310 nan 8.290 nan 0.000 0.573 110 I N 0.576 120.904 120.570 -0.404 0.000 2.315 110 I HA -0.157 4.012 4.170 -0.001 0.000 0.248 110 I C 2.989 178.917 176.117 -0.315 0.000 1.117 110 I CA 0.969 62.011 61.300 -0.430 0.000 1.404 110 I CB -0.129 37.444 38.000 -0.712 0.000 1.071 110 I HN 0.195 nan 8.210 nan 0.000 0.419 111 M N -0.006 119.370 119.600 -0.374 0.000 2.117 111 M HA -0.233 4.246 4.480 -0.001 0.000 0.262 111 M C 2.263 178.455 176.300 -0.179 0.000 1.065 111 M CA 1.845 56.964 55.300 -0.301 0.000 1.114 111 M CB -0.567 31.755 32.600 -0.463 0.000 1.361 111 M HN 0.096 nan 8.290 nan 0.000 0.408 112 K N 0.106 120.336 120.400 -0.283 0.000 2.026 112 K HA -0.089 4.231 4.320 -0.001 0.000 0.208 112 K C 2.169 178.744 176.600 -0.043 0.000 1.048 112 K CA 1.656 57.886 56.287 -0.095 0.000 0.929 112 K CB -0.285 32.134 32.500 -0.135 0.000 0.713 112 K HN 0.147 nan 8.250 nan 0.000 0.439 113 S N 0.622 116.274 115.700 -0.080 0.000 2.387 113 S HA -0.189 4.281 4.470 -0.001 0.000 0.230 113 S C 2.099 176.676 174.600 -0.038 0.000 1.035 113 S CA 1.180 59.352 58.200 -0.046 0.000 1.014 113 S CB -0.358 62.817 63.200 -0.041 0.000 0.836 113 S HN 0.387 nan 8.310 nan 0.000 0.466 114 C N 1.159 120.429 119.300 -0.051 0.000 2.450 114 C HA 0.124 4.584 4.460 -0.001 0.000 0.279 114 C C 2.895 177.888 174.990 0.005 0.000 1.335 114 C CA 0.198 59.200 59.018 -0.026 0.000 1.749 114 C CB -1.534 26.188 27.740 -0.030 0.000 1.963 114 C HN 0.678 nan 8.230 nan 0.000 0.501 115 A N 1.005 123.839 122.820 0.024 0.000 1.832 115 A HA 0.104 4.423 4.320 -0.001 0.000 0.214 115 A C 2.437 180.035 177.584 0.022 0.000 1.200 115 A CA 2.017 54.077 52.037 0.039 0.000 0.610 115 A CB -1.323 17.724 19.000 0.080 0.000 0.842 115 A HN 0.533 nan 8.150 nan 0.000 0.444 116 A N -0.091 122.740 122.820 0.019 0.000 1.940 116 A HA -0.038 4.281 4.320 -0.001 0.000 0.221 116 A C 2.471 180.059 177.584 0.007 0.000 1.190 116 A CA 2.771 54.815 52.037 0.012 0.000 0.647 116 A CB -1.165 17.840 19.000 0.008 0.000 0.821 116 A HN 1.286 nan 8.150 nan 0.000 0.457 117 A N -1.892 120.929 122.820 0.002 0.000 2.070 117 A HA -0.025 4.295 4.320 -0.001 0.000 0.220 117 A C 1.496 179.085 177.584 0.007 0.000 1.159 117 A CA 1.873 53.909 52.037 -0.001 0.000 0.656 117 A CB -0.398 18.594 19.000 -0.014 0.000 0.800 117 A HN 0.607 nan 8.150 nan 0.000 0.453 118 K N -2.954 117.453 120.400 0.012 0.000 3.548 118 K HA -0.257 4.062 4.320 -0.001 0.000 0.303 118 K C 1.273 177.886 176.600 0.022 0.000 1.234 118 K CA 1.866 58.163 56.287 0.016 0.000 1.024 118 K CB -2.144 30.364 32.500 0.014 0.000 1.306 118 K HN 0.795 nan 8.250 nan 0.000 0.423 119 T N -2.173 112.395 114.554 0.023 0.000 3.057 119 T HA 0.175 4.524 4.350 -0.001 0.000 0.254 119 T C 0.754 175.483 174.700 0.048 0.000 1.094 119 T CA 0.080 62.201 62.100 0.034 0.000 1.088 119 T CB 0.235 69.123 68.868 0.032 0.000 0.934 119 T HN -0.014 nan 8.240 nan 0.000 0.497 120 V N 4.263 124.201 119.914 0.040 0.000 2.421 120 V HA 0.184 4.304 4.120 -0.001 0.000 0.271 120 V C 1.807 177.945 176.094 0.074 0.000 1.031 120 V CA -0.335 61.999 62.300 0.057 0.000 1.032 120 V CB 0.250 32.090 31.823 0.029 0.000 1.009 120 V HN 0.580 nan 8.190 nan 0.000 0.477 121 R N 4.665 125.230 120.500 0.107 0.000 2.100 121 R HA 0.122 4.461 4.340 -0.001 0.000 0.220 121 R C 1.086 177.438 176.300 0.087 0.000 1.091 121 R CA 0.331 56.478 56.100 0.078 0.000 0.986 121 R CB 0.418 30.748 30.300 0.050 0.000 0.888 121 R HN 0.557 nan 8.270 nan 0.000 0.444 122 R N 0.539 121.136 120.500 0.162 0.000 2.564 122 R HA 0.369 4.709 4.340 -0.001 0.000 0.284 122 R C -1.866 174.523 176.300 0.148 0.000 1.031 122 R CA -0.683 55.515 56.100 0.163 0.000 0.904 122 R CB 1.872 32.242 30.300 0.116 0.000 1.199 122 R HN 0.176 nan 8.270 nan 0.000 0.443 123 L N 5.729 127.019 121.223 0.112 0.000 2.305 123 L HA 0.543 4.883 4.340 -0.001 0.000 0.284 123 L C -1.346 175.550 176.870 0.043 0.000 1.013 123 L CA -0.873 54.012 54.840 0.075 0.000 0.819 123 L CB 1.766 43.939 42.059 0.190 0.000 1.227 123 L HN 0.483 nan 8.230 nan 0.000 0.417 124 V N 5.798 125.656 119.914 -0.094 0.000 2.347 124 V HA 0.287 4.407 4.120 -0.001 0.000 0.280 124 V C -0.402 175.742 176.094 0.084 0.000 1.021 124 V CA -0.503 61.741 62.300 -0.092 0.000 0.847 124 V CB 1.446 33.186 31.823 -0.137 0.000 0.990 124 V HN 0.525 nan 8.190 nan 0.000 0.444 125 F N 3.965 123.812 119.950 -0.172 0.000 2.415 125 F HA 0.518 5.045 4.527 -0.001 0.000 0.348 125 F C 0.721 176.498 175.800 -0.039 0.000 1.119 125 F CA -0.428 57.550 58.000 -0.037 0.000 1.069 125 F CB 1.404 40.403 39.000 -0.002 0.000 1.124 125 F HN 0.478 nan 8.300 nan 0.000 0.472 126 T N 5.566 119.847 114.554 -0.455 0.000 2.738 126 T HA 0.216 4.566 4.350 -0.001 0.000 0.293 126 T C 0.386 174.438 174.700 -1.080 0.000 0.913 126 T CA -0.009 61.795 62.100 -0.493 0.000 1.103 126 T CB 0.766 69.545 68.868 -0.148 0.000 0.880 126 T HN 0.690 nan 8.240 nan 0.000 0.526 127 S N 2.701 117.976 115.700 -0.708 0.000 2.626 127 S HA 0.791 5.261 4.470 -0.001 0.000 0.243 127 S C 0.053 174.539 174.600 -0.190 0.000 1.116 127 S CA -0.535 57.378 58.200 -0.478 0.000 1.089 127 S CB 1.066 64.206 63.200 -0.100 0.000 1.180 127 S HN 0.672 nan 8.310 nan 0.000 0.523 128 S N -1.768 113.913 115.700 -0.032 0.000 2.552 128 S HA 0.607 5.076 4.470 -0.001 0.000 0.272 128 S C 0.197 174.833 174.600 0.060 0.000 1.150 128 S CA 0.051 58.259 58.200 0.014 0.000 0.849 128 S CB 0.874 64.117 63.200 0.072 0.000 1.113 128 S HN 1.030 nan 8.310 nan 0.000 0.458 129 A N 2.432 125.271 122.820 0.031 0.000 2.066 129 A HA 0.215 4.534 4.320 -0.001 0.000 0.218 129 A C 2.015 179.636 177.584 0.061 0.000 1.157 129 A CA 1.734 53.825 52.037 0.089 0.000 0.670 129 A CB -1.301 17.554 19.000 -0.241 0.000 0.804 129 A HN 1.339 nan 8.150 nan 0.000 0.453 130 G N -0.151 108.666 108.800 0.029 0.000 2.501 130 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.220 130 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.220 130 G C 1.476 176.416 174.900 0.067 0.000 1.114 130 G CA 1.748 46.828 45.100 -0.033 0.000 0.757 130 G HN 0.728 nan 8.290 nan 0.000 0.559 131 T N -2.798 111.845 114.554 0.147 0.000 3.129 131 T HA 0.292 4.642 4.350 -0.001 0.000 0.251 131 T C 1.782 176.541 174.700 0.099 0.000 1.117 131 T CA 0.728 62.964 62.100 0.227 0.000 1.034 131 T CB 0.548 69.598 68.868 0.303 0.000 0.968 131 T HN 0.012 nan 8.240 nan 0.000 0.526 132 V N 2.323 122.225 119.914 -0.021 0.000 2.854 132 V HA 0.207 4.326 4.120 -0.001 0.000 0.236 132 V C 1.686 177.623 176.094 -0.261 0.000 1.157 132 V CA 0.859 63.053 62.300 -0.177 0.000 1.187 132 V CB 0.115 31.769 31.823 -0.281 0.000 0.949 132 V HN 0.693 nan 8.190 nan 0.000 0.488 133 N N 0.146 118.627 118.700 -0.365 0.000 2.351 133 N HA 0.117 4.857 4.740 -0.001 0.000 0.254 133 N C -0.248 175.096 175.510 -0.277 0.000 1.241 133 N CA -0.190 52.483 53.050 -0.628 0.000 0.883 133 N CB 0.140 37.895 38.487 -1.219 0.000 1.202 133 N HN 0.272 nan 8.380 nan 0.000 0.512 134 I N 2.734 123.206 120.570 -0.163 0.000 2.260 134 I HA 0.195 4.365 4.170 -0.001 0.000 0.297 134 I C 0.216 176.426 176.117 0.155 0.000 1.143 134 I CA 0.148 61.420 61.300 -0.046 0.000 1.271 134 I CB -0.575 37.297 38.000 -0.213 0.000 1.461 134 I HN 0.304 nan 8.210 nan 0.000 0.530 135 Q N 3.743 123.569 119.800 0.042 0.000 2.534 135 Q HA 0.352 4.691 4.340 -0.001 0.000 0.290 135 Q C 0.096 175.719 176.000 -0.629 0.000 0.991 135 Q CA -0.716 54.943 55.803 -0.240 0.000 0.783 135 Q CB 1.937 30.631 28.738 -0.074 0.000 1.470 135 Q HN 0.415 nan 8.270 nan 0.000 0.406 136 E N 0.237 119.726 120.200 -1.185 0.000 2.077 136 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 136 E C -0.216 176.252 176.600 -0.220 0.000 0.989 136 E CA 1.099 57.028 56.400 -0.785 0.000 0.800 136 E CB 0.147 29.475 29.700 -0.620 0.000 0.746 136 E HN 0.609 nan 8.360 nan 0.000 0.452 137 H N 0.423 119.370 119.070 -0.206 0.000 2.517 137 H HA 0.157 4.713 4.556 -0.000 0.000 0.317 137 H C -0.920 174.403 175.328 -0.008 0.000 1.080 137 H CA -0.740 55.259 56.048 -0.081 0.000 1.301 137 H CB 0.706 30.426 29.762 -0.069 0.000 1.425 137 H HN -0.114 nan 8.280 nan 0.000 0.471 138 Q N 5.365 124.814 119.800 -0.585 0.000 2.322 138 Q HA 0.184 4.524 4.340 -0.001 0.000 0.256 138 Q C -0.109 175.648 176.000 -0.405 0.000 0.960 138 Q CA -0.404 55.243 55.803 -0.261 0.000 0.934 138 Q CB 1.198 29.870 28.738 -0.111 0.000 1.200 138 Q HN 0.700 nan 8.270 nan 0.000 0.435 139 L N 4.374 125.469 121.223 -0.213 0.000 2.483 139 L HA 0.017 4.357 4.340 -0.001 0.000 0.275 139 L C -1.143 175.591 176.870 -0.227 0.000 1.220 139 L CA -1.224 53.423 54.840 -0.320 0.000 0.833 139 L CB -0.060 41.599 42.059 -0.667 0.000 1.102 139 L HN 0.371 nan 8.230 nan 0.000 0.490 140 P HA -0.029 nan 4.420 nan 0.000 0.225 140 P C -0.445 176.817 177.300 -0.062 0.000 1.156 140 P CA 0.778 63.836 63.100 -0.070 0.000 0.787 140 P CB 0.367 32.037 31.700 -0.049 0.000 0.802 141 V N -0.891 118.914 119.914 -0.181 0.000 2.668 141 V HA 0.274 4.393 4.120 -0.001 0.000 0.304 141 V C -0.980 174.897 176.094 -0.362 0.000 1.071 141 V CA -0.903 61.315 62.300 -0.136 0.000 0.894 141 V CB 1.643 33.409 31.823 -0.095 0.000 1.008 141 V HN -0.124 nan 8.190 nan 0.000 0.425 142 Y N 3.166 123.319 120.300 -0.245 0.000 2.352 142 Y HA 0.661 5.211 4.550 -0.001 0.000 0.326 142 Y C 0.373 176.050 175.900 -0.372 0.000 1.166 142 Y CA -0.283 57.558 58.100 -0.432 0.000 1.182 142 Y CB 1.552 39.461 38.460 -0.918 0.000 1.216 142 Y HN 0.887 nan 8.280 nan 0.000 0.474 143 D N -0.968 119.309 120.400 -0.205 0.000 2.781 143 D HA 0.245 4.884 4.640 -0.001 0.000 0.295 143 D C -0.025 176.145 176.300 -0.216 0.000 1.143 143 D CA -0.697 53.198 54.000 -0.176 0.000 1.076 143 D CB 0.514 41.236 40.800 -0.130 0.000 1.444 143 D HN 0.336 nan 8.370 nan 0.000 0.567 144 E N -0.801 119.276 120.200 -0.205 0.000 2.409 144 E HA -0.032 4.318 4.350 -0.001 0.000 0.198 144 E C 1.568 177.987 176.600 -0.301 0.000 1.024 144 E CA 1.175 57.415 56.400 -0.266 0.000 0.861 144 E CB -0.197 29.354 29.700 -0.248 0.000 0.788 144 E HN 0.461 nan 8.360 nan 0.000 0.521 145 S N -1.027 114.549 115.700 -0.206 0.000 2.522 145 S HA 0.001 4.471 4.470 -0.001 0.000 0.227 145 S C 0.862 175.403 174.600 -0.099 0.000 0.986 145 S CA -0.292 57.835 58.200 -0.122 0.000 0.929 145 S CB -0.245 62.913 63.200 -0.071 0.000 0.769 145 S HN 0.120 nan 8.310 nan 0.000 0.529 146 C N 1.752 120.933 119.300 -0.199 0.000 2.388 146 C HA 0.663 5.123 4.460 -0.001 0.000 0.362 146 C C -0.453 174.378 174.990 -0.265 0.000 1.266 146 C CA -0.920 58.035 59.018 -0.103 0.000 2.028 146 C CB -0.833 26.898 27.740 -0.015 0.000 2.440 146 C HN 0.695 nan 8.230 nan 0.000 0.547 147 W N 1.302 122.632 121.300 0.051 0.000 3.022 147 W HA 0.445 5.105 4.660 -0.001 0.000 0.335 147 W C 0.132 176.693 176.519 0.069 0.000 1.133 147 W CA -0.320 57.064 57.345 0.064 0.000 1.219 147 W CB 1.218 30.722 29.460 0.073 0.000 1.409 147 W HN 0.561 nan 8.180 nan 0.000 0.507 148 S N 1.319 117.225 115.700 0.342 0.000 2.576 148 S HA -0.023 4.447 4.470 -0.001 0.000 0.272 148 S C -0.496 174.258 174.600 0.256 0.000 1.352 148 S CA 0.007 58.346 58.200 0.232 0.000 1.021 148 S CB 0.331 63.650 63.200 0.198 0.000 0.887 148 S HN 0.385 nan 8.310 nan 0.000 0.542 149 D N 1.420 121.964 120.400 0.240 0.000 2.373 149 D HA 0.228 4.868 4.640 -0.001 0.000 0.227 149 D C 0.704 177.175 176.300 0.285 0.000 1.091 149 D CA -0.386 53.758 54.000 0.239 0.000 0.840 149 D CB 0.539 41.467 40.800 0.213 0.000 1.060 149 D HN 0.243 nan 8.370 nan 0.000 0.502 150 M N 2.698 122.430 119.600 0.221 0.000 2.236 150 M HA -0.039 4.441 4.480 -0.001 0.000 0.266 150 M C 2.048 178.449 176.300 0.169 0.000 1.070 150 M CA 1.063 56.487 55.300 0.206 0.000 1.137 150 M CB -1.061 31.635 32.600 0.161 0.000 1.378 150 M HN 0.598 nan 8.290 nan 0.000 0.426 151 E N 0.254 120.545 120.200 0.152 0.000 2.072 151 E HA -0.211 4.139 4.350 -0.001 0.000 0.191 151 E C 1.786 178.473 176.600 0.145 0.000 0.985 151 E CA 1.355 57.824 56.400 0.115 0.000 0.801 151 E CB -1.278 28.483 29.700 0.101 0.000 0.750 151 E HN 0.455 nan 8.360 nan 0.000 0.452 152 F N 0.826 120.810 119.950 0.057 0.000 2.126 152 F HA -0.187 4.339 4.527 -0.001 0.000 0.299 152 F C 2.420 178.261 175.800 0.068 0.000 1.096 152 F CA 1.551 59.585 58.000 0.057 0.000 1.255 152 F CB -0.686 38.358 39.000 0.074 0.000 0.997 152 F HN 0.334 nan 8.300 nan 0.000 0.479 153 C N 0.616 119.925 119.300 0.014 0.000 2.446 153 C HA -0.096 4.363 4.460 -0.001 0.000 0.277 153 C C 2.818 177.712 174.990 -0.161 0.000 1.275 153 C CA 0.941 59.953 59.018 -0.011 0.000 1.727 153 C CB -1.191 26.744 27.740 0.326 0.000 2.010 153 C HN 0.426 nan 8.230 nan 0.000 0.486 154 R N 1.143 121.560 120.500 -0.137 0.000 2.066 154 R HA -0.056 4.284 4.340 -0.001 0.000 0.232 154 R C 2.429 178.494 176.300 -0.393 0.000 1.131 154 R CA 1.561 57.451 56.100 -0.350 0.000 0.955 154 R CB -0.588 29.625 30.300 -0.144 0.000 0.851 154 R HN 0.510 nan 8.270 nan 0.000 0.432 155 A N 0.862 123.545 122.820 -0.229 0.000 1.972 155 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 155 A C 2.112 179.544 177.584 -0.253 0.000 1.169 155 A CA 1.745 53.669 52.037 -0.188 0.000 0.635 155 A CB -0.199 18.761 19.000 -0.066 0.000 0.810 155 A HN 0.163 nan 8.150 nan 0.000 0.446 156 K N -0.624 119.554 120.400 -0.371 0.000 2.334 156 K HA 0.109 4.428 4.320 -0.001 0.000 0.195 156 K C 0.456 176.839 176.600 -0.361 0.000 1.045 156 K CA 0.530 56.595 56.287 -0.371 0.000 1.004 156 K CB -0.522 31.608 32.500 -0.616 0.000 0.837 156 K HN 0.576 nan 8.250 nan 0.000 0.510 157 K N 2.220 122.309 120.400 -0.518 0.000 3.356 157 K HA -0.172 4.148 4.320 -0.001 0.000 0.270 157 K C 0.662 177.149 176.600 -0.189 0.000 0.901 157 K CA 0.713 56.592 56.287 -0.681 0.000 0.688 157 K CB -1.631 30.363 32.500 -0.843 0.000 1.460 157 K HN 0.544 nan 8.250 nan 0.000 0.458 158 M N -1.492 118.080 119.600 -0.047 0.000 2.113 158 M HA 0.090 4.570 4.480 -0.001 0.000 0.288 158 M C 0.331 176.720 176.300 0.148 0.000 1.225 158 M CA 0.649 55.990 55.300 0.067 0.000 1.148 158 M CB -0.573 32.100 32.600 0.123 0.000 1.388 158 M HN 0.028 nan 8.290 nan 0.000 0.469 159 T N 1.589 116.198 114.554 0.092 0.000 2.902 159 T HA 0.389 4.739 4.350 -0.001 0.000 0.301 159 T C 1.058 175.709 174.700 -0.081 0.000 1.012 159 T CA 1.124 63.238 62.100 0.024 0.000 1.151 159 T CB 0.135 68.994 68.868 -0.015 0.000 0.946 159 T HN 1.259 nan 8.240 nan 0.000 0.542 160 A N 2.649 125.355 122.820 -0.190 0.000 2.979 160 A HA -0.139 4.181 4.320 -0.001 0.000 0.260 160 A C 1.541 178.569 177.584 -0.927 0.000 1.282 160 A CA 1.393 53.188 52.037 -0.403 0.000 0.971 160 A CB -2.610 16.187 19.000 -0.339 0.000 1.124 160 A HN 1.088 nan 8.150 nan 0.000 0.826 161 W N 0.015 120.947 121.300 -0.613 0.000 2.331 161 W HA -0.263 4.396 4.660 -0.001 0.000 0.291 161 W C 1.852 178.162 176.519 -0.349 0.000 1.214 161 W CA 2.117 59.197 57.345 -0.441 0.000 1.228 161 W CB -1.258 28.094 29.460 -0.179 0.000 1.135 161 W HN 0.821 nan 8.180 nan 0.000 0.537 162 M N -0.004 118.703 119.600 -1.489 0.000 2.349 162 M HA -0.072 4.407 4.480 -0.001 0.000 0.266 162 M C 1.496 177.350 176.300 -0.743 0.000 1.076 162 M CA 1.256 55.661 55.300 -1.492 0.000 1.126 162 M CB -2.119 29.396 32.600 -1.808 0.000 1.392 162 M HN -0.061 nan 8.290 nan 0.000 0.440 163 Y N 0.742 120.747 120.300 -0.492 0.000 2.286 163 Y HA -0.004 4.546 4.550 -0.001 0.000 0.293 163 Y C 2.120 178.013 175.900 -0.013 0.000 1.124 163 Y CA 0.912 58.858 58.100 -0.256 0.000 1.178 163 Y CB -1.134 37.154 38.460 -0.287 0.000 1.010 163 Y HN 0.070 nan 8.280 nan 0.000 0.536 164 F N -0.683 119.353 119.950 0.144 0.000 2.075 164 F HA -0.172 4.355 4.527 -0.001 0.000 0.297 164 F C 2.439 178.341 175.800 0.170 0.000 1.113 164 F CA 0.566 58.666 58.000 0.166 0.000 1.218 164 F CB -1.599 37.511 39.000 0.183 0.000 0.984 164 F HN -0.185 nan 8.300 nan 0.000 0.472 165 V N 0.436 120.537 119.914 0.312 0.000 2.332 165 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 165 V C 2.549 178.749 176.094 0.176 0.000 1.055 165 V CA 2.099 64.544 62.300 0.241 0.000 1.038 165 V CB -1.343 30.615 31.823 0.225 0.000 0.651 165 V HN 0.518 nan 8.190 nan 0.000 0.450 166 S N -0.132 115.636 115.700 0.113 0.000 2.371 166 S HA -0.163 4.307 4.470 -0.001 0.000 0.224 166 S C 1.977 176.692 174.600 0.193 0.000 1.029 166 S CA 0.860 59.126 58.200 0.109 0.000 0.978 166 S CB -0.323 62.910 63.200 0.054 0.000 0.833 166 S HN 0.488 nan 8.310 nan 0.000 0.466 167 K N 1.101 121.654 120.400 0.254 0.000 2.097 167 K HA 0.045 4.365 4.320 -0.001 0.000 0.205 167 K C 2.336 179.166 176.600 0.382 0.000 1.050 167 K CA 1.485 57.970 56.287 0.330 0.000 0.938 167 K CB -1.172 31.506 32.500 0.296 0.000 0.718 167 K HN 0.485 nan 8.250 nan 0.000 0.442 168 T N 2.570 117.341 114.554 0.362 0.000 2.668 168 T HA -0.043 4.307 4.350 -0.001 0.000 0.262 168 T C 2.101 176.975 174.700 0.289 0.000 1.045 168 T CA 0.993 63.343 62.100 0.417 0.000 1.152 168 T CB -0.257 68.837 68.868 0.376 0.000 0.864 168 T HN 0.077 nan 8.240 nan 0.000 0.419 169 L N 0.820 122.160 121.223 0.195 0.000 2.046 169 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 169 L C 3.088 180.016 176.870 0.097 0.000 1.077 169 L CA 1.214 56.120 54.840 0.111 0.000 0.747 169 L CB -0.797 41.316 42.059 0.090 0.000 0.896 169 L HN 0.258 nan 8.230 nan 0.000 0.432 170 A N -0.059 122.837 122.820 0.126 0.000 1.883 170 A HA -0.276 4.044 4.320 -0.001 0.000 0.217 170 A C 2.293 179.898 177.584 0.035 0.000 1.186 170 A CA 2.000 54.070 52.037 0.054 0.000 0.624 170 A CB -0.574 18.483 19.000 0.095 0.000 0.822 170 A HN 0.471 nan 8.150 nan 0.000 0.444 171 E N -0.466 119.882 120.200 0.246 0.000 2.077 171 E HA -0.247 4.103 4.350 -0.001 0.000 0.193 171 E C 2.199 179.019 176.600 0.367 0.000 0.989 171 E CA 1.378 58.000 56.400 0.371 0.000 0.800 171 E CB -0.143 30.009 29.700 0.752 0.000 0.746 171 E HN 0.777 nan 8.360 nan 0.000 0.452 172 Q N -0.156 119.805 119.800 0.268 0.000 2.119 172 Q HA -0.105 4.235 4.340 -0.001 0.000 0.201 172 Q C 2.169 178.235 176.000 0.110 0.000 0.972 172 Q CA 1.202 57.080 55.803 0.125 0.000 0.847 172 Q CB -0.097 28.526 28.738 -0.191 0.000 0.903 172 Q HN 0.295 nan 8.270 nan 0.000 0.433 173 A N 1.268 124.110 122.820 0.037 0.000 1.902 173 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 173 A C 2.322 179.876 177.584 -0.050 0.000 1.181 173 A CA 1.585 53.618 52.037 -0.007 0.000 0.623 173 A CB -0.814 18.160 19.000 -0.044 0.000 0.818 173 A HN 0.394 nan 8.150 nan 0.000 0.443 174 A N -1.321 121.401 122.820 -0.163 0.000 1.902 174 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 174 A C 2.020 179.371 177.584 -0.387 0.000 1.181 174 A CA 1.355 53.120 52.037 -0.455 0.000 0.623 174 A CB -0.922 17.655 19.000 -0.706 0.000 0.818 174 A HN 0.769 nan 8.150 nan 0.000 0.443 175 W N -0.109 121.220 121.300 0.048 0.000 2.381 175 W HA -0.082 4.577 4.660 -0.000 0.000 0.301 175 W C 2.436 178.983 176.519 0.047 0.000 1.205 175 W CA 1.247 58.673 57.345 0.135 0.000 1.285 175 W CB 0.025 29.625 29.460 0.233 0.000 1.133 175 W HN 0.204 nan 8.180 nan 0.000 0.521 176 K N 0.052 120.596 120.400 0.240 0.000 1.991 176 K HA -0.291 4.028 4.320 -0.001 0.000 0.212 176 K C 1.966 178.623 176.600 0.095 0.000 1.049 176 K CA 2.006 58.374 56.287 0.134 0.000 0.932 176 K CB -1.008 31.542 32.500 0.083 0.000 0.717 176 K HN 0.171 nan 8.250 nan 0.000 0.441 177 Y N 0.971 121.234 120.300 -0.062 0.000 2.151 177 Y HA -0.320 4.230 4.550 -0.001 0.000 0.284 177 Y C 2.074 177.909 175.900 -0.108 0.000 1.166 177 Y CA 1.964 59.998 58.100 -0.109 0.000 1.163 177 Y CB -0.439 37.908 38.460 -0.188 0.000 0.974 177 Y HN 0.230 nan 8.280 nan 0.000 0.511 178 A N -0.003 122.812 122.820 -0.009 0.000 1.883 178 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 178 A C 2.142 179.736 177.584 0.015 0.000 1.186 178 A CA 2.213 54.233 52.037 -0.029 0.000 0.624 178 A CB -0.616 18.386 19.000 0.002 0.000 0.822 178 A HN 0.473 nan 8.150 nan 0.000 0.444 179 K N -0.049 120.402 120.400 0.085 0.000 2.026 179 K HA -0.113 4.206 4.320 -0.001 0.000 0.208 179 K C 1.972 178.555 176.600 -0.027 0.000 1.048 179 K CA 1.657 57.983 56.287 0.065 0.000 0.929 179 K CB -0.220 32.336 32.500 0.093 0.000 0.713 179 K HN 0.650 nan 8.250 nan 0.000 0.439 180 E N 0.362 120.509 120.200 -0.089 0.000 2.085 180 E HA -0.148 4.202 4.350 -0.001 0.000 0.194 180 E C 0.799 177.275 176.600 -0.208 0.000 0.994 180 E CA 1.021 57.330 56.400 -0.152 0.000 0.801 180 E CB -0.041 29.533 29.700 -0.210 0.000 0.743 180 E HN 0.317 nan 8.360 nan 0.000 0.453 181 N N 0.877 119.392 118.700 -0.308 0.000 2.238 181 N HA 0.030 4.770 4.740 -0.001 0.000 0.222 181 N C -0.583 174.843 175.510 -0.141 0.000 1.133 181 N CA -0.042 52.832 53.050 -0.294 0.000 0.854 181 N CB 0.459 38.609 38.487 -0.562 0.000 1.041 181 N HN 0.078 nan 8.380 nan 0.000 0.510 182 N N 1.535 120.188 118.700 -0.080 0.000 2.678 182 N HA -0.186 4.554 4.740 -0.001 0.000 0.268 182 N C -0.674 174.841 175.510 0.008 0.000 1.010 182 N CA 0.832 53.874 53.050 -0.013 0.000 0.784 182 N CB -0.794 37.688 38.487 -0.007 0.000 0.905 182 N HN 0.453 nan 8.380 nan 0.000 0.552 183 I N 0.196 120.778 120.570 0.021 0.000 2.336 183 I HA 0.096 4.265 4.170 -0.001 0.000 0.292 183 I C 0.771 176.968 176.117 0.133 0.000 0.991 183 I CA -0.691 60.643 61.300 0.058 0.000 1.227 183 I CB 1.389 39.409 38.000 0.034 0.000 1.366 183 I HN -0.031 nan 8.210 nan 0.000 0.466 184 D N 7.073 127.554 120.400 0.136 0.000 2.359 184 D HA 0.103 4.743 4.640 -0.001 0.000 0.250 184 D C -1.268 175.175 176.300 0.239 0.000 1.264 184 D CA 0.201 54.303 54.000 0.170 0.000 0.911 184 D CB 0.262 41.126 40.800 0.106 0.000 1.056 184 D HN 0.191 nan 8.370 nan 0.000 0.499 185 F N 5.294 125.289 119.950 0.075 0.000 2.507 185 F HA 0.457 4.984 4.527 -0.001 0.000 0.325 185 F C -1.139 174.702 175.800 0.068 0.000 1.116 185 F CA -1.195 56.786 58.000 -0.031 0.000 0.930 185 F CB 0.999 39.866 39.000 -0.222 0.000 1.146 185 F HN 0.113 nan 8.300 nan 0.000 0.447 186 I N 4.287 124.627 120.570 -0.383 0.000 2.545 186 I HA 0.330 4.500 4.170 -0.001 0.000 0.292 186 I C -0.259 175.558 176.117 -0.500 0.000 1.040 186 I CA -0.449 60.742 61.300 -0.181 0.000 1.068 186 I CB 2.047 40.056 38.000 0.014 0.000 1.251 186 I HN 0.666 nan 8.210 nan 0.000 0.424 187 T N 4.344 118.787 114.554 -0.184 0.000 2.888 187 T HA 0.841 5.191 4.350 -0.001 0.000 0.284 187 T C -0.537 174.182 174.700 0.031 0.000 1.017 187 T CA -0.585 61.455 62.100 -0.100 0.000 1.022 187 T CB 1.787 70.698 68.868 0.071 0.000 1.013 187 T HN 0.327 nan 8.240 nan 0.000 0.465 188 I N 2.578 123.094 120.570 -0.090 0.000 2.465 188 I HA 0.442 4.612 4.170 -0.001 0.000 0.291 188 I C -0.624 175.433 176.117 -0.099 0.000 1.014 188 I CA -1.063 60.173 61.300 -0.106 0.000 1.093 188 I CB 2.056 39.848 38.000 -0.347 0.000 1.267 188 I HN 0.616 nan 8.210 nan 0.000 0.431 189 I N 8.348 128.908 120.570 -0.016 0.000 2.388 189 I HA 0.309 4.478 4.170 -0.001 0.000 0.281 189 I C -2.296 173.839 176.117 0.031 0.000 1.046 189 I CA -1.709 59.597 61.300 0.010 0.000 1.187 189 I CB 0.755 38.788 38.000 0.056 0.000 1.351 189 I HN 0.247 nan 8.210 nan 0.000 0.472 190 P HA 0.270 nan 4.420 nan 0.000 0.281 190 P C 0.100 177.350 177.300 -0.084 0.000 1.249 190 P CA -0.304 62.793 63.100 -0.006 0.000 0.810 190 P CB 1.036 32.739 31.700 0.005 0.000 1.008 191 T N -0.232 114.231 114.554 -0.151 0.000 3.204 191 T HA 0.312 4.661 4.350 -0.001 0.000 0.312 191 T C 0.354 174.931 174.700 -0.206 0.000 1.254 191 T CA -0.581 61.314 62.100 -0.342 0.000 0.913 191 T CB -0.374 68.186 68.868 -0.514 0.000 2.143 191 T HN 0.196 nan 8.240 nan 0.000 0.569 192 L N 1.844 122.920 121.223 -0.245 0.000 2.418 192 L HA 0.401 4.741 4.340 -0.001 0.000 0.274 192 L C -0.629 176.259 176.870 0.029 0.000 1.135 192 L CA -0.094 54.690 54.840 -0.095 0.000 0.870 192 L CB 0.120 42.130 42.059 -0.082 0.000 1.154 192 L HN 0.475 nan 8.230 nan 0.000 0.462 193 V N 6.416 126.354 119.914 0.040 0.000 2.406 193 V HA 0.499 4.619 4.120 -0.001 0.000 0.272 193 V C -0.102 176.041 176.094 0.081 0.000 1.043 193 V CA -0.468 61.877 62.300 0.074 0.000 0.915 193 V CB 1.300 33.184 31.823 0.103 0.000 0.988 193 V HN 0.550 nan 8.190 nan 0.000 0.466 194 V N 3.526 123.399 119.914 -0.068 0.000 2.841 194 V HA 1.053 5.173 4.120 -0.001 0.000 0.310 194 V C 0.357 176.189 176.094 -0.436 0.000 1.090 194 V CA 0.175 62.322 62.300 -0.254 0.000 0.930 194 V CB 1.549 33.044 31.823 -0.547 0.000 1.014 194 V HN 1.168 nan 8.190 nan 0.000 0.425 195 G N 3.780 112.345 108.800 -0.392 0.000 2.333 195 G HA2 0.458 4.417 3.960 -0.001 0.000 0.288 195 G HA3 0.458 4.417 3.960 -0.001 0.000 0.288 195 G C -3.493 171.266 174.900 -0.236 0.000 1.286 195 G CA -0.424 44.302 45.100 -0.624 0.000 0.865 195 G HN 0.575 nan 8.290 nan 0.000 0.506 196 P HA 0.659 nan 4.420 nan 0.000 0.275 196 P C -1.004 176.289 177.300 -0.011 0.000 1.266 196 P CA -0.182 62.839 63.100 -0.132 0.000 0.793 196 P CB 0.587 32.239 31.700 -0.080 0.000 1.074 197 F N -2.926 117.078 119.950 0.089 0.000 2.719 197 F HA 0.455 4.982 4.527 -0.001 0.000 0.309 197 F C 0.543 176.496 175.800 0.256 0.000 1.138 197 F CA -0.979 57.164 58.000 0.239 0.000 0.943 197 F CB -0.027 39.148 39.000 0.293 0.000 1.304 197 F HN 0.166 nan 8.300 nan 0.000 0.445 198 I N 0.090 120.945 120.570 0.476 0.000 3.645 198 I HA 0.181 4.351 4.170 -0.001 0.000 0.300 198 I C 0.753 176.911 176.117 0.069 0.000 1.260 198 I CA -0.218 61.203 61.300 0.201 0.000 1.365 198 I CB -0.132 37.952 38.000 0.140 0.000 1.077 198 I HN 0.571 nan 8.210 nan 0.000 0.439 199 M N 1.190 120.935 119.600 0.241 0.000 2.198 199 M HA 0.297 4.777 4.480 -0.001 0.000 0.315 199 M C 1.201 177.494 176.300 -0.011 0.000 1.134 199 M CA 0.170 55.497 55.300 0.046 0.000 1.171 199 M CB 0.275 32.955 32.600 0.133 0.000 1.413 199 M HN 0.096 nan 8.290 nan 0.000 0.467 200 S N -0.748 114.857 115.700 -0.159 0.000 2.456 200 S HA 0.075 4.545 4.470 -0.001 0.000 0.224 200 S C 0.888 175.524 174.600 0.060 0.000 1.035 200 S CA 0.081 58.243 58.200 -0.063 0.000 0.940 200 S CB -0.437 62.777 63.200 0.022 0.000 0.799 200 S HN 0.848 nan 8.310 nan 0.000 0.508 201 S N 1.513 117.227 115.700 0.024 0.000 2.693 201 S HA 0.650 5.119 4.470 -0.001 0.000 0.276 201 S C -0.299 174.219 174.600 -0.137 0.000 1.192 201 S CA -0.869 57.314 58.200 -0.029 0.000 0.994 201 S CB 0.500 63.673 63.200 -0.045 0.000 1.012 201 S HN 0.270 nan 8.310 nan 0.000 0.550 202 M N 1.853 121.342 119.600 -0.185 0.000 2.227 202 M HA 0.376 4.856 4.480 -0.001 0.000 0.349 202 M C -2.684 173.308 176.300 -0.512 0.000 1.443 202 M CA -1.725 53.371 55.300 -0.341 0.000 1.110 202 M CB -0.041 32.425 32.600 -0.222 0.000 1.773 202 M HN 0.345 nan 8.290 nan 0.000 0.463 203 P HA 0.093 nan 4.420 nan 0.000 0.265 203 P C -2.304 174.630 177.300 -0.611 0.000 1.193 203 P CA -0.782 61.787 63.100 -0.885 0.000 0.765 203 P CB 0.120 30.802 31.700 -1.696 0.000 0.823 204 P HA -0.242 nan 4.420 nan 0.000 0.216 204 P C 1.471 178.596 177.300 -0.291 0.000 1.153 204 P CA 1.876 64.804 63.100 -0.287 0.000 0.858 204 P CB -0.192 31.376 31.700 -0.219 0.000 0.789 205 S N -1.392 114.076 115.700 -0.386 0.000 2.428 205 S HA -0.037 4.433 4.470 -0.001 0.000 0.230 205 S C 1.851 176.262 174.600 -0.316 0.000 1.014 205 S CA 0.752 58.780 58.200 -0.287 0.000 0.957 205 S CB -1.389 61.678 63.200 -0.221 0.000 0.784 205 S HN 0.078 nan 8.310 nan 0.000 0.499 206 L N 0.579 121.507 121.223 -0.490 0.000 2.313 206 L HA 0.137 4.477 4.340 -0.001 0.000 0.214 206 L C 2.361 179.053 176.870 -0.298 0.000 1.119 206 L CA 0.601 55.204 54.840 -0.394 0.000 0.809 206 L CB -0.609 41.171 42.059 -0.465 0.000 0.933 206 L HN 0.309 nan 8.230 nan 0.000 0.449 207 I N -0.084 120.289 120.570 -0.328 0.000 2.163 207 I HA -0.307 3.862 4.170 -0.001 0.000 0.243 207 I C 2.504 178.365 176.117 -0.426 0.000 1.085 207 I CA 1.717 62.792 61.300 -0.375 0.000 1.347 207 I CB -0.574 37.182 38.000 -0.407 0.000 1.044 207 I HN 0.232 nan 8.210 nan 0.000 0.408 208 T N 0.606 115.012 114.554 -0.246 0.000 2.737 208 T HA -0.100 4.249 4.350 -0.001 0.000 0.265 208 T C 2.053 176.787 174.700 0.056 0.000 1.038 208 T CA 1.422 63.531 62.100 0.015 0.000 1.144 208 T CB -0.312 68.678 68.868 0.202 0.000 0.866 208 T HN 0.472 nan 8.240 nan 0.000 0.434 209 A N 1.212 124.050 122.820 0.030 0.000 1.898 209 A HA 0.100 4.419 4.320 -0.001 0.000 0.216 209 A C 2.049 179.760 177.584 0.212 0.000 1.181 209 A CA 1.068 53.206 52.037 0.168 0.000 0.620 209 A CB -0.651 18.350 19.000 0.002 0.000 0.819 209 A HN 0.504 nan 8.150 nan 0.000 0.442 210 L N 0.884 122.137 121.223 0.050 0.000 2.592 210 L HA -0.010 4.330 4.340 -0.001 0.000 0.227 210 L C 2.422 179.296 176.870 0.007 0.000 1.127 210 L CA 0.625 55.482 54.840 0.029 0.000 0.884 210 L CB -0.326 41.689 42.059 -0.074 0.000 1.065 210 L HN 0.541 nan 8.230 nan 0.000 0.457 211 S N 0.550 116.267 115.700 0.028 0.000 2.392 211 S HA -0.137 4.333 4.470 -0.001 0.000 0.232 211 S C -0.574 174.207 174.600 0.303 0.000 1.041 211 S CA 1.103 59.352 58.200 0.082 0.000 1.026 211 S CB -1.595 61.683 63.200 0.130 0.000 0.845 211 S HN 0.290 nan 8.310 nan 0.000 0.465 212 P HA 0.148 nan 4.420 nan 0.000 0.223 212 P C 1.264 178.674 177.300 0.184 0.000 1.151 212 P CA 0.695 63.996 63.100 0.336 0.000 0.787 212 P CB -0.105 31.688 31.700 0.155 0.000 0.788 213 I N -0.871 119.730 120.570 0.052 0.000 2.400 213 I HA -0.119 4.050 4.170 -0.001 0.000 0.248 213 I C 2.049 178.131 176.117 -0.058 0.000 1.109 213 I CA 1.808 63.050 61.300 -0.096 0.000 1.425 213 I CB -0.902 36.913 38.000 -0.310 0.000 1.094 213 I HN 0.035 nan 8.210 nan 0.000 0.425 214 T N -1.792 112.756 114.554 -0.011 0.000 3.100 214 T HA 0.171 4.521 4.350 -0.001 0.000 0.253 214 T C 1.554 176.290 174.700 0.060 0.000 1.118 214 T CA 0.437 62.554 62.100 0.028 0.000 1.058 214 T CB 0.035 68.871 68.868 -0.052 0.000 0.953 214 T HN 0.508 nan 8.240 nan 0.000 0.515 215 G N 1.972 110.830 108.800 0.097 0.000 2.225 215 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.267 215 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.267 215 G C 0.003 174.869 174.900 -0.056 0.000 1.024 215 G CA 0.068 45.232 45.100 0.108 0.000 0.784 215 G HN 0.686 nan 8.290 nan 0.000 0.507 216 N N 0.764 119.386 118.700 -0.129 0.000 2.663 216 N HA 0.236 4.975 4.740 -0.001 0.000 0.250 216 N C 1.436 176.699 175.510 -0.412 0.000 1.129 216 N CA 0.029 52.971 53.050 -0.180 0.000 0.995 216 N CB 0.156 38.559 38.487 -0.140 0.000 1.324 216 N HN 0.605 nan 8.380 nan 0.000 0.512 217 E N 1.490 121.383 120.200 -0.511 0.000 2.204 217 E HA -0.141 4.209 4.350 -0.001 0.000 0.195 217 E C 1.401 177.803 176.600 -0.330 0.000 0.990 217 E CA 0.920 56.873 56.400 -0.744 0.000 0.821 217 E CB 0.102 29.632 29.700 -0.284 0.000 0.750 217 E HN 0.657 nan 8.360 nan 0.000 0.477 218 A N 0.850 123.587 122.820 -0.139 0.000 2.125 218 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 218 A C 1.527 179.010 177.584 -0.167 0.000 1.156 218 A CA 1.138 53.116 52.037 -0.097 0.000 0.671 218 A CB -0.449 18.503 19.000 -0.079 0.000 0.794 218 A HN 0.317 nan 8.150 nan 0.000 0.459 219 H N -3.213 115.790 119.070 -0.112 0.000 2.654 219 H HA 0.054 4.610 4.556 -0.001 0.000 0.264 219 H C 1.209 176.601 175.328 0.106 0.000 0.954 219 H CA 0.364 56.404 56.048 -0.013 0.000 1.199 219 H CB 0.144 29.891 29.762 -0.026 0.000 1.446 219 H HN 0.534 nan 8.280 nan 0.000 0.516 220 Y N 2.021 122.387 120.300 0.110 0.000 2.207 220 Y HA -0.255 4.295 4.550 -0.001 0.000 0.287 220 Y C 2.960 178.867 175.900 0.012 0.000 1.156 220 Y CA 1.130 59.250 58.100 0.034 0.000 1.182 220 Y CB -0.835 37.646 38.460 0.035 0.000 0.979 220 Y HN 0.227 nan 8.280 nan 0.000 0.521 221 S N -0.047 115.770 115.700 0.196 0.000 2.392 221 S HA -0.193 4.277 4.470 -0.001 0.000 0.232 221 S C 1.942 176.596 174.600 0.090 0.000 1.041 221 S CA 1.569 59.843 58.200 0.123 0.000 1.026 221 S CB -0.658 62.605 63.200 0.106 0.000 0.845 221 S HN 0.345 nan 8.310 nan 0.000 0.465 222 I N 2.006 122.631 120.570 0.092 0.000 2.617 222 I HA 0.085 4.254 4.170 -0.001 0.000 0.256 222 I C 2.058 178.177 176.117 0.004 0.000 1.167 222 I CA 0.932 62.264 61.300 0.053 0.000 1.469 222 I CB -0.651 37.389 38.000 0.066 0.000 1.098 222 I HN 0.585 nan 8.210 nan 0.000 0.436 223 I N -2.791 117.805 120.570 0.044 0.000 4.018 223 I HA 0.163 4.332 4.170 -0.001 0.000 0.337 223 I C 2.273 178.377 176.117 -0.023 0.000 1.327 223 I CA -0.002 61.316 61.300 0.030 0.000 1.100 223 I CB -0.269 37.817 38.000 0.144 0.000 1.025 223 I HN -0.082 nan 8.210 nan 0.000 0.396 224 R N 2.013 122.494 120.500 -0.033 0.000 2.080 224 R HA -0.073 4.266 4.340 -0.001 0.000 0.236 224 R C 0.621 176.895 176.300 -0.043 0.000 1.137 224 R CA 1.752 57.815 56.100 -0.060 0.000 0.943 224 R CB 0.033 30.326 30.300 -0.011 0.000 0.846 224 R HN 0.515 nan 8.270 nan 0.000 0.431 225 Q N -0.031 119.751 119.800 -0.030 0.000 2.644 225 Q HA 0.310 4.650 4.340 -0.001 0.000 0.245 225 Q C -1.020 174.931 176.000 -0.082 0.000 1.064 225 Q CA -0.565 55.223 55.803 -0.025 0.000 0.860 225 Q CB 2.025 30.761 28.738 -0.003 0.000 1.145 225 Q HN 0.370 nan 8.270 nan 0.000 0.515 226 G N 1.420 110.155 108.800 -0.108 0.000 2.425 226 G HA2 0.520 4.479 3.960 -0.001 0.000 0.302 226 G HA3 0.520 4.479 3.960 -0.001 0.000 0.302 226 G C -0.665 173.895 174.900 -0.566 0.000 1.159 226 G CA -0.206 44.663 45.100 -0.386 0.000 0.865 226 G HN 0.321 nan 8.290 nan 0.000 0.515 227 Q N -0.566 118.657 119.800 -0.961 0.000 2.372 227 Q HA 0.689 5.029 4.340 -0.001 0.000 0.273 227 Q C -1.391 174.011 176.000 -0.996 0.000 1.078 227 Q CA -0.352 55.019 55.803 -0.720 0.000 0.806 227 Q CB 2.726 31.119 28.738 -0.575 0.000 1.332 227 Q HN 0.494 nan 8.270 nan 0.000 0.435 228 F N -0.172 119.774 119.950 -0.006 0.000 2.613 228 F HA 0.843 5.370 4.527 -0.001 0.000 0.310 228 F C -0.828 175.019 175.800 0.079 0.000 1.085 228 F CA -1.136 56.892 58.000 0.047 0.000 0.945 228 F CB 1.895 40.981 39.000 0.143 0.000 1.298 228 F HN 0.333 nan 8.300 nan 0.000 0.455 229 V N 1.031 121.104 119.914 0.265 0.000 3.048 229 V HA 0.379 4.499 4.120 -0.001 0.000 0.303 229 V C -1.463 174.746 176.094 0.192 0.000 1.214 229 V CA -0.449 62.001 62.300 0.251 0.000 0.984 229 V CB 2.085 34.038 31.823 0.218 0.000 1.054 229 V HN 0.879 nan 8.190 nan 0.000 0.430 230 H N 4.980 124.137 119.070 0.145 0.000 2.646 230 H HA 0.218 4.774 4.556 -0.001 0.000 0.325 230 H C 0.794 176.034 175.328 -0.146 0.000 1.075 230 H CA 0.157 56.176 56.048 -0.049 0.000 1.421 230 H CB 1.950 31.652 29.762 -0.100 0.000 1.461 230 H HN 0.759 nan 8.280 nan 0.000 0.525 231 L N 4.660 125.542 121.223 -0.567 0.000 2.010 231 L HA -0.259 4.081 4.340 -0.001 0.000 0.219 231 L C 1.830 178.412 176.870 -0.480 0.000 1.077 231 L CA 2.511 56.947 54.840 -0.673 0.000 0.773 231 L CB -0.811 40.556 42.059 -1.154 0.000 0.892 231 L HN 0.749 nan 8.230 nan 0.000 0.436 232 D N -1.332 118.896 120.400 -0.287 0.000 2.117 232 D HA -0.176 4.464 4.640 -0.001 0.000 0.198 232 D C 1.787 178.271 176.300 0.307 0.000 0.982 232 D CA 1.143 55.203 54.000 0.100 0.000 0.828 232 D CB -0.079 40.877 40.800 0.260 0.000 0.967 232 D HN 0.423 nan 8.370 nan 0.000 0.464 233 D N -0.210 120.423 120.400 0.389 0.000 2.104 233 D HA -0.160 4.479 4.640 -0.001 0.000 0.194 233 D C 2.128 178.616 176.300 0.312 0.000 0.994 233 D CA 0.559 54.835 54.000 0.459 0.000 0.830 233 D CB -0.381 40.796 40.800 0.629 0.000 0.959 233 D HN 0.234 nan 8.370 nan 0.000 0.452 234 L N 0.588 121.935 121.223 0.207 0.000 2.012 234 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 234 L C 2.348 179.341 176.870 0.206 0.000 1.073 234 L CA 1.646 56.575 54.840 0.148 0.000 0.748 234 L CB -0.622 41.480 42.059 0.072 0.000 0.891 234 L HN 0.062 nan 8.230 nan 0.000 0.431 235 C N -0.111 119.257 119.300 0.113 0.000 2.446 235 C HA -0.127 4.333 4.460 -0.001 0.000 0.277 235 C C 2.502 177.592 174.990 0.166 0.000 1.275 235 C CA 1.272 60.334 59.018 0.072 0.000 1.727 235 C CB -1.576 26.256 27.740 0.154 0.000 2.010 235 C HN 0.667 nan 8.230 nan 0.000 0.486 236 N N 1.115 119.961 118.700 0.243 0.000 2.166 236 N HA -0.111 4.628 4.740 -0.001 0.000 0.186 236 N C 1.843 177.544 175.510 0.319 0.000 1.019 236 N CA 1.239 54.468 53.050 0.299 0.000 0.856 236 N CB -0.199 38.504 38.487 0.360 0.000 0.993 236 N HN 0.534 nan 8.380 nan 0.000 0.426 237 A N 0.878 123.764 122.820 0.110 0.000 1.933 237 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 237 A C 1.644 179.194 177.584 -0.057 0.000 1.175 237 A CA 1.438 53.256 52.037 -0.364 0.000 0.628 237 A CB -0.764 17.752 19.000 -0.807 0.000 0.814 237 A HN 0.309 nan 8.150 nan 0.000 0.444 238 H N -0.228 118.839 119.070 -0.004 0.000 2.290 238 H HA -0.095 4.460 4.556 -0.001 0.000 0.298 238 H C 1.909 177.420 175.328 0.306 0.000 1.087 238 H CA 2.217 58.346 56.048 0.134 0.000 1.291 238 H CB -0.271 29.527 29.762 0.060 0.000 1.369 238 H HN 0.490 nan 8.280 nan 0.000 0.492 239 I N -0.759 120.023 120.570 0.353 0.000 2.179 239 I HA -0.303 3.867 4.170 -0.001 0.000 0.242 239 I C 2.080 178.428 176.117 0.385 0.000 1.088 239 I CA 1.295 62.818 61.300 0.371 0.000 1.357 239 I CB -0.341 37.796 38.000 0.228 0.000 1.051 239 I HN 0.236 nan 8.210 nan 0.000 0.409 240 Y N 1.473 121.890 120.300 0.196 0.000 2.128 240 Y HA -0.263 4.286 4.550 -0.001 0.000 0.284 240 Y C 2.257 178.183 175.900 0.042 0.000 1.154 240 Y CA 1.749 59.932 58.100 0.137 0.000 1.149 240 Y CB -0.215 38.359 38.460 0.191 0.000 0.976 240 Y HN 0.028 nan 8.280 nan 0.000 0.505 241 L N -1.355 119.956 121.223 0.146 0.000 2.217 241 L HA -0.147 4.192 4.340 -0.001 0.000 0.211 241 L C 2.229 179.090 176.870 -0.015 0.000 1.107 241 L CA 0.916 55.725 54.840 -0.052 0.000 0.783 241 L CB -0.629 41.321 42.059 -0.181 0.000 0.919 241 L HN 0.290 nan 8.230 nan 0.000 0.442 242 F N 1.183 121.136 119.950 0.006 0.000 2.134 242 F HA -0.195 4.331 4.527 -0.001 0.000 0.299 242 F C 2.308 178.098 175.800 -0.017 0.000 1.097 242 F CA 1.731 59.720 58.000 -0.018 0.000 1.264 242 F CB -0.073 38.965 39.000 0.063 0.000 1.001 242 F HN 0.042 nan 8.300 nan 0.000 0.479 243 E N -0.323 119.769 120.200 -0.181 0.000 2.076 243 E HA -0.140 4.209 4.350 -0.001 0.000 0.190 243 E C 0.540 176.947 176.600 -0.322 0.000 0.979 243 E CA 0.270 56.496 56.400 -0.289 0.000 0.807 243 E CB -0.360 29.313 29.700 -0.045 0.000 0.761 243 E HN 0.144 nan 8.360 nan 0.000 0.454 244 N N 2.155 120.623 118.700 -0.388 0.000 2.418 244 N HA -0.045 4.695 4.740 -0.001 0.000 0.277 244 N C -1.725 173.649 175.510 -0.226 0.000 1.317 244 N CA -0.789 52.033 53.050 -0.380 0.000 0.922 244 N CB 0.957 39.098 38.487 -0.577 0.000 1.194 244 N HN -0.003 nan 8.380 nan 0.000 0.485 245 P HA -0.074 nan 4.420 nan 0.000 0.223 245 P C 0.434 177.705 177.300 -0.048 0.000 1.151 245 P CA 1.051 64.087 63.100 -0.108 0.000 0.787 245 P CB 0.402 32.050 31.700 -0.088 0.000 0.788 246 K N -0.123 120.258 120.400 -0.033 0.000 2.432 246 K HA 0.172 4.492 4.320 -0.001 0.000 0.196 246 K C 1.060 177.703 176.600 0.071 0.000 1.038 246 K CA -0.073 56.228 56.287 0.023 0.000 0.986 246 K CB -0.168 32.353 32.500 0.035 0.000 0.782 246 K HN 0.069 nan 8.250 nan 0.000 0.485 247 A N 2.847 125.694 122.820 0.046 0.000 2.546 247 A HA 0.071 4.391 4.320 -0.001 0.000 0.243 247 A C -0.083 177.630 177.584 0.216 0.000 1.063 247 A CA 0.165 52.283 52.037 0.135 0.000 0.757 247 A CB -0.068 18.910 19.000 -0.036 0.000 0.991 247 A HN 0.330 nan 8.150 nan 0.000 0.503 248 E N 1.640 122.052 120.200 0.354 0.000 2.372 248 E HA 0.644 4.993 4.350 -0.001 0.000 0.279 248 E C 0.205 176.931 176.600 0.210 0.000 0.946 248 E CA -0.199 56.358 56.400 0.261 0.000 0.769 248 E CB 0.630 30.418 29.700 0.147 0.000 1.230 248 E HN 2.088 nan 8.360 nan 0.000 0.442 249 G N 1.794 110.735 108.800 0.235 0.000 2.539 249 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.256 249 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.256 249 G C -0.699 174.359 174.900 0.262 0.000 1.233 249 G CA -0.036 45.110 45.100 0.077 0.000 0.936 249 G HN 0.700 nan 8.290 nan 0.000 0.571 250 R N -0.619 119.882 120.500 0.001 0.000 2.404 250 R HA 0.592 4.932 4.340 -0.001 0.000 0.291 250 R C -1.286 174.831 176.300 -0.306 0.000 1.025 250 R CA -0.310 55.811 56.100 0.036 0.000 0.991 250 R CB 1.021 31.306 30.300 -0.026 0.000 1.053 250 R HN 0.443 nan 8.270 nan 0.000 0.479 251 Y N 1.650 121.958 120.300 0.013 0.000 2.329 251 Y HA 0.333 4.883 4.550 -0.001 0.000 0.328 251 Y C 0.183 176.075 175.900 -0.013 0.000 0.992 251 Y CA -0.697 57.397 58.100 -0.011 0.000 1.151 251 Y CB 1.268 39.706 38.460 -0.035 0.000 1.150 251 Y HN 0.399 nan 8.280 nan 0.000 0.450 252 I N 2.982 123.622 120.570 0.117 0.000 2.648 252 I HA 0.011 4.181 4.170 -0.001 0.000 0.284 252 I C -0.103 176.128 176.117 0.190 0.000 1.153 252 I CA 0.242 61.633 61.300 0.151 0.000 1.426 252 I CB 0.449 38.545 38.000 0.159 0.000 1.381 252 I HN 0.620 nan 8.210 nan 0.000 0.571 253 C N 6.138 125.542 119.300 0.173 0.000 2.437 253 C HA 0.628 5.088 4.460 -0.001 0.000 0.307 253 C C -0.224 174.914 174.990 0.248 0.000 1.093 253 C CA -0.081 59.078 59.018 0.234 0.000 1.463 253 C CB -0.348 27.446 27.740 0.090 0.000 1.926 253 C HN 0.762 nan 8.230 nan 0.000 0.420 254 S N 2.418 118.267 115.700 0.248 0.000 2.649 254 S HA 0.456 4.925 4.470 -0.001 0.000 0.274 254 S C 0.497 174.984 174.600 -0.188 0.000 1.176 254 S CA 0.131 58.367 58.200 0.061 0.000 0.988 254 S CB 1.421 64.645 63.200 0.039 0.000 1.071 254 S HN 1.016 nan 8.310 nan 0.000 0.478 255 S N 2.952 118.491 115.700 -0.269 0.000 2.502 255 S HA 0.378 4.847 4.470 -0.001 0.000 0.215 255 S C 0.181 174.487 174.600 -0.491 0.000 1.009 255 S CA 0.153 57.981 58.200 -0.620 0.000 0.908 255 S CB -0.079 62.845 63.200 -0.460 0.000 0.801 255 S HN 0.777 nan 8.310 nan 0.000 0.505 256 H N 1.009 120.078 119.070 -0.003 0.000 3.012 256 H HA 0.645 5.201 4.556 -0.001 0.000 0.367 256 H C -1.664 173.759 175.328 0.158 0.000 1.211 256 H CA -0.636 55.475 56.048 0.105 0.000 1.139 256 H CB 1.741 31.613 29.762 0.182 0.000 1.838 256 H HN 0.351 nan 8.280 nan 0.000 0.550 257 D N 0.873 121.433 120.400 0.266 0.000 2.837 257 D HA 0.514 5.154 4.640 -0.001 0.000 0.220 257 D C -0.777 175.646 176.300 0.203 0.000 1.236 257 D CA -0.595 53.515 54.000 0.183 0.000 0.838 257 D CB 1.782 42.633 40.800 0.086 0.000 1.647 257 D HN 0.784 nan 8.370 nan 0.000 0.486 258 C N -0.248 119.176 119.300 0.206 0.000 3.253 258 C HA 0.688 5.147 4.460 -0.001 0.000 0.342 258 C C -0.234 174.823 174.990 0.111 0.000 1.306 258 C CA -1.112 57.987 59.018 0.135 0.000 1.207 258 C CB -0.079 27.731 27.740 0.117 0.000 1.479 258 C HN 0.857 nan 8.230 nan 0.000 0.469 259 I N 0.233 120.834 120.570 0.051 0.000 3.021 259 I HA 0.429 4.599 4.170 -0.001 0.000 0.303 259 I C 1.402 177.502 176.117 -0.028 0.000 1.044 259 I CA -0.627 60.680 61.300 0.012 0.000 1.266 259 I CB 0.647 38.648 38.000 0.002 0.000 1.447 259 I HN 0.941 nan 8.210 nan 0.000 0.593 260 I N 1.620 122.125 120.570 -0.110 0.000 2.264 260 I HA -0.231 3.939 4.170 -0.001 0.000 0.248 260 I C 2.070 178.044 176.117 -0.237 0.000 1.111 260 I CA 1.590 62.731 61.300 -0.264 0.000 1.382 260 I CB 0.005 37.662 38.000 -0.571 0.000 1.060 260 I HN 0.680 nan 8.210 nan 0.000 0.418 261 L N 0.284 121.447 121.223 -0.100 0.000 2.083 261 L HA -0.237 4.102 4.340 -0.001 0.000 0.209 261 L C 2.039 178.916 176.870 0.010 0.000 1.083 261 L CA 1.379 56.243 54.840 0.041 0.000 0.752 261 L CB -0.988 41.118 42.059 0.079 0.000 0.899 261 L HN 0.271 nan 8.230 nan 0.000 0.433 262 D N 0.062 120.450 120.400 -0.021 0.000 2.117 262 D HA -0.163 4.477 4.640 -0.001 0.000 0.198 262 D C 2.001 178.248 176.300 -0.089 0.000 0.982 262 D CA 0.789 54.768 54.000 -0.035 0.000 0.828 262 D CB -0.206 40.584 40.800 -0.017 0.000 0.967 262 D HN 0.067 nan 8.370 nan 0.000 0.464 263 L N 1.183 122.329 121.223 -0.128 0.000 1.971 263 L HA -0.179 4.161 4.340 -0.001 0.000 0.215 263 L C 2.113 178.860 176.870 -0.205 0.000 1.072 263 L CA 2.092 56.780 54.840 -0.254 0.000 0.758 263 L CB -1.162 40.742 42.059 -0.259 0.000 0.889 263 L HN 0.028 nan 8.230 nan 0.000 0.433 264 A N -0.361 122.399 122.820 -0.100 0.000 1.881 264 A HA -0.363 3.956 4.320 -0.001 0.000 0.219 264 A C 2.594 180.174 177.584 -0.006 0.000 1.215 264 A CA 3.693 55.743 52.037 0.021 0.000 0.648 264 A CB -1.434 17.696 19.000 0.217 0.000 0.832 264 A HN 0.523 nan 8.150 nan 0.000 0.455 265 K N -0.767 119.625 120.400 -0.013 0.000 2.074 265 K HA -0.098 4.221 4.320 -0.001 0.000 0.209 265 K C 2.131 178.699 176.600 -0.053 0.000 1.048 265 K CA 2.162 58.436 56.287 -0.023 0.000 0.926 265 K CB -0.849 31.638 32.500 -0.022 0.000 0.713 265 K HN 0.649 nan 8.250 nan 0.000 0.444 266 M N -0.157 119.385 119.600 -0.096 0.000 2.175 266 M HA -0.015 4.465 4.480 -0.001 0.000 0.264 266 M C 2.206 178.437 176.300 -0.115 0.000 1.063 266 M CA 1.486 56.709 55.300 -0.128 0.000 1.119 266 M CB -0.232 32.248 32.600 -0.199 0.000 1.377 266 M HN 0.399 nan 8.290 nan 0.000 0.415 267 L N -0.531 120.639 121.223 -0.087 0.000 2.022 267 L HA -0.171 4.169 4.340 -0.001 0.000 0.204 267 L C 2.611 179.540 176.870 0.098 0.000 1.076 267 L CA 0.941 55.808 54.840 0.046 0.000 0.749 267 L CB -0.773 41.318 42.059 0.053 0.000 0.903 267 L HN 0.252 nan 8.230 nan 0.000 0.439 268 R N 0.392 120.934 120.500 0.070 0.000 2.206 268 R HA -0.334 4.006 4.340 -0.001 0.000 0.240 268 R C 2.201 178.504 176.300 0.006 0.000 1.117 268 R CA 2.619 58.751 56.100 0.054 0.000 0.915 268 R CB -0.648 29.665 30.300 0.023 0.000 0.888 268 R HN 0.472 nan 8.270 nan 0.000 0.432 269 E N 0.748 120.926 120.200 -0.036 0.000 2.118 269 E HA -0.240 4.109 4.350 -0.001 0.000 0.195 269 E C 1.784 178.309 176.600 -0.125 0.000 0.992 269 E CA 2.029 58.389 56.400 -0.066 0.000 0.804 269 E CB -0.131 29.531 29.700 -0.064 0.000 0.741 269 E HN 0.265 nan 8.360 nan 0.000 0.458 270 K N -1.202 119.077 120.400 -0.202 0.000 2.167 270 K HA -0.001 4.319 4.320 -0.001 0.000 0.203 270 K C -0.193 176.014 176.600 -0.656 0.000 1.052 270 K CA 0.718 56.731 56.287 -0.458 0.000 0.956 270 K CB 0.153 32.299 32.500 -0.590 0.000 0.735 270 K HN 0.206 nan 8.250 nan 0.000 0.451 271 Y N -0.300 120.021 120.300 0.037 0.000 2.658 271 Y HA 0.295 4.845 4.550 -0.001 0.000 0.362 271 Y C -2.241 173.669 175.900 0.017 0.000 1.017 271 Y CA -2.697 55.431 58.100 0.047 0.000 1.134 271 Y CB 1.250 39.840 38.460 0.217 0.000 1.144 271 Y HN 0.075 nan 8.280 nan 0.000 0.655 272 P HA -0.212 nan 4.420 nan 0.000 0.216 272 P C 1.464 178.763 177.300 -0.000 0.000 1.150 272 P CA 1.695 64.810 63.100 0.024 0.000 0.837 272 P CB 0.390 32.085 31.700 -0.009 0.000 0.786 273 E N -0.952 119.205 120.200 -0.073 0.000 2.208 273 E HA -0.221 4.129 4.350 -0.001 0.000 0.202 273 E C 0.112 176.632 176.600 -0.133 0.000 1.014 273 E CA 1.354 57.648 56.400 -0.177 0.000 0.819 273 E CB -1.206 28.278 29.700 -0.361 0.000 0.735 273 E HN 0.305 nan 8.360 nan 0.000 0.469 274 Y N 1.113 121.448 120.300 0.059 0.000 2.376 274 Y HA 0.285 4.835 4.550 -0.001 0.000 0.325 274 Y C 0.547 176.339 175.900 -0.180 0.000 1.199 274 Y CA -1.391 56.662 58.100 -0.078 0.000 1.206 274 Y CB 0.775 39.201 38.460 -0.057 0.000 1.229 274 Y HN -0.116 nan 8.280 nan 0.000 0.480 275 N N 2.279 120.844 118.700 -0.225 0.000 3.303 275 N HA 0.251 4.990 4.740 -0.001 0.000 0.304 275 N C -1.107 174.335 175.510 -0.112 0.000 1.302 275 N CA -0.113 52.848 53.050 -0.148 0.000 1.213 275 N CB -0.227 38.177 38.487 -0.137 0.000 1.481 275 N HN 0.398 nan 8.380 nan 0.000 0.546 276 I N 1.746 122.299 120.570 -0.029 0.000 2.436 276 I HA 0.114 4.283 4.170 -0.001 0.000 0.289 276 I C -1.770 174.335 176.117 -0.020 0.000 1.083 276 I CA -1.752 59.557 61.300 0.015 0.000 1.372 276 I CB 0.138 38.183 38.000 0.075 0.000 1.408 276 I HN 0.084 nan 8.210 nan 0.000 0.516 277 P HA -0.043 nan 4.420 nan 0.000 0.268 277 P C 0.642 177.761 177.300 -0.301 0.000 1.208 277 P CA 0.026 62.975 63.100 -0.253 0.000 0.777 277 P CB 0.701 32.102 31.700 -0.500 0.000 0.875 278 T N -1.175 113.197 114.554 -0.302 0.000 3.039 278 T HA 0.206 4.555 4.350 -0.001 0.000 0.250 278 T C 0.490 175.058 174.700 -0.220 0.000 1.052 278 T CA 1.267 63.258 62.100 -0.183 0.000 1.125 278 T CB -0.189 68.611 68.868 -0.114 0.000 0.908 278 T HN 0.537 nan 8.240 nan 0.000 0.473 279 E N -0.251 119.714 120.200 -0.393 0.000 2.369 279 E HA 0.669 5.019 4.350 -0.001 0.000 0.270 279 E C -1.658 174.572 176.600 -0.618 0.000 0.909 279 E CA -0.876 55.346 56.400 -0.296 0.000 0.775 279 E CB 1.234 30.848 29.700 -0.143 0.000 1.270 279 E HN 0.355 nan 8.360 nan 0.000 0.445 280 F N -0.050 119.867 119.950 -0.056 0.000 2.561 280 F HA 0.596 5.122 4.527 -0.001 0.000 0.313 280 F C 0.880 176.671 175.800 -0.015 0.000 1.126 280 F CA -0.981 56.979 58.000 -0.066 0.000 0.918 280 F CB 2.253 41.154 39.000 -0.165 0.000 1.199 280 F HN 0.656 nan 8.300 nan 0.000 0.444 281 K N 1.322 121.827 120.400 0.175 0.000 2.402 281 K HA 0.437 4.756 4.320 -0.001 0.000 0.279 281 K C 0.972 177.648 176.600 0.126 0.000 1.082 281 K CA 0.532 56.895 56.287 0.126 0.000 1.080 281 K CB -0.865 31.710 32.500 0.125 0.000 0.899 281 K HN 1.591 nan 8.250 nan 0.000 0.469 282 G N 0.145 109.001 108.800 0.094 0.000 2.144 282 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.218 282 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.218 282 G C -0.044 174.899 174.900 0.071 0.000 0.988 282 G CA -0.035 45.112 45.100 0.078 0.000 0.659 282 G HN 1.385 nan 8.290 nan 0.000 0.522 283 V N 0.624 120.587 119.914 0.082 0.000 2.409 283 V HA 0.595 4.715 4.120 -0.001 0.000 0.291 283 V C -0.138 175.992 176.094 0.061 0.000 1.020 283 V CA -0.176 62.164 62.300 0.067 0.000 0.848 283 V CB 1.532 33.397 31.823 0.070 0.000 0.990 283 V HN 0.293 nan 8.190 nan 0.000 0.430 284 D N 2.636 123.062 120.400 0.044 0.000 2.268 284 D HA 0.531 5.171 4.640 -0.001 0.000 0.249 284 D C 1.100 177.419 176.300 0.032 0.000 1.008 284 D CA 0.432 54.453 54.000 0.036 0.000 0.939 284 D CB 2.325 43.143 40.800 0.029 0.000 1.170 284 D HN 0.892 nan 8.370 nan 0.000 0.468 285 E N 0.432 120.649 120.200 0.028 0.000 2.472 285 E HA -0.145 4.204 4.350 -0.001 0.000 0.200 285 E C 1.325 177.937 176.600 0.019 0.000 1.046 285 E CA 0.838 57.252 56.400 0.023 0.000 0.871 285 E CB -0.653 29.059 29.700 0.020 0.000 0.806 285 E HN 0.472 nan 8.360 nan 0.000 0.533 286 N N -0.300 118.412 118.700 0.020 0.000 2.494 286 N HA 0.018 4.757 4.740 -0.001 0.000 0.182 286 N C 0.462 175.983 175.510 0.018 0.000 1.076 286 N CA -0.013 53.047 53.050 0.018 0.000 0.908 286 N CB -0.071 38.427 38.487 0.018 0.000 0.967 286 N HN 0.385 nan 8.380 nan 0.000 0.449 287 L N 2.728 123.962 121.223 0.020 0.000 2.562 287 L HA -0.017 4.323 4.340 -0.001 0.000 0.271 287 L C 0.831 177.711 176.870 0.016 0.000 1.167 287 L CA 0.070 54.921 54.840 0.018 0.000 0.917 287 L CB 0.110 42.179 42.059 0.018 0.000 1.187 287 L HN -0.033 nan 8.230 nan 0.000 0.482 288 K N 4.103 124.512 120.400 0.014 0.000 2.511 288 K HA -0.023 4.296 4.320 -0.001 0.000 0.280 288 K C -0.095 176.517 176.600 0.019 0.000 1.008 288 K CA 0.148 56.444 56.287 0.015 0.000 1.050 288 K CB 0.472 32.977 32.500 0.008 0.000 0.889 288 K HN 0.720 nan 8.250 nan 0.000 0.484 289 S N 3.111 118.827 115.700 0.027 0.000 2.565 289 S HA 0.205 4.675 4.470 -0.001 0.000 0.276 289 S C -0.558 174.073 174.600 0.051 0.000 1.326 289 S CA -0.816 57.407 58.200 0.038 0.000 1.045 289 S CB 0.770 63.997 63.200 0.046 0.000 0.918 289 S HN 0.374 nan 8.310 nan 0.000 0.505 290 V N 5.554 125.512 119.914 0.074 0.000 2.350 290 V HA 0.335 4.455 4.120 -0.001 0.000 0.276 290 V C 0.445 176.651 176.094 0.187 0.000 1.028 290 V CA -0.889 61.494 62.300 0.138 0.000 0.860 290 V CB 0.511 32.445 31.823 0.186 0.000 0.990 290 V HN 1.037 nan 8.190 nan 0.000 0.453 291 C N 6.847 126.258 119.300 0.185 0.000 2.388 291 C HA 0.675 5.134 4.460 -0.001 0.000 0.362 291 C C -0.294 174.903 174.990 0.346 0.000 1.266 291 C CA -0.591 58.547 59.018 0.199 0.000 2.028 291 C CB -0.219 27.579 27.740 0.097 0.000 2.440 291 C HN 0.642 nan 8.230 nan 0.000 0.547 292 F N 3.997 123.968 119.950 0.034 0.000 2.405 292 F HA 0.390 4.916 4.527 -0.001 0.000 0.355 292 F C 0.873 176.684 175.800 0.018 0.000 1.121 292 F CA 0.034 58.059 58.000 0.042 0.000 1.112 292 F CB 1.554 40.550 39.000 -0.006 0.000 1.126 292 F HN 0.665 nan 8.300 nan 0.000 0.481 293 S N 1.793 117.560 115.700 0.113 0.000 2.465 293 S HA 0.265 4.735 4.470 -0.001 0.000 0.279 293 S C 0.469 175.129 174.600 0.101 0.000 1.201 293 S CA -0.516 57.729 58.200 0.074 0.000 1.053 293 S CB 0.407 63.617 63.200 0.018 0.000 0.953 293 S HN 0.570 nan 8.310 nan 0.000 0.488 294 S N 4.578 120.357 115.700 0.131 0.000 2.618 294 S HA 0.145 4.614 4.470 -0.001 0.000 0.242 294 S C 1.329 176.054 174.600 0.208 0.000 0.972 294 S CA -0.453 57.874 58.200 0.212 0.000 1.004 294 S CB 0.119 63.531 63.200 0.353 0.000 0.778 294 S HN 0.809 nan 8.310 nan 0.000 0.459 295 K N 2.628 123.105 120.400 0.128 0.000 2.097 295 K HA -0.014 4.305 4.320 -0.001 0.000 0.205 295 K C 2.086 178.761 176.600 0.124 0.000 1.050 295 K CA 1.133 57.487 56.287 0.111 0.000 0.938 295 K CB -0.033 32.503 32.500 0.060 0.000 0.718 295 K HN 0.206 nan 8.250 nan 0.000 0.442 296 K N 0.344 120.806 120.400 0.104 0.000 2.063 296 K HA -0.187 4.132 4.320 -0.001 0.000 0.208 296 K C 2.041 178.815 176.600 0.290 0.000 1.048 296 K CA 1.424 57.779 56.287 0.112 0.000 0.928 296 K CB -0.119 32.347 32.500 -0.057 0.000 0.713 296 K HN 0.144 nan 8.250 nan 0.000 0.442 297 L N 1.012 122.441 121.223 0.343 0.000 2.044 297 L HA -0.097 4.242 4.340 -0.001 0.000 0.205 297 L C 2.307 179.301 176.870 0.208 0.000 1.075 297 L CA 2.436 57.460 54.840 0.307 0.000 0.747 297 L CB -0.972 41.187 42.059 0.166 0.000 0.903 297 L HN 0.395 nan 8.230 nan 0.000 0.435 298 T N -4.410 110.285 114.554 0.235 0.000 2.962 298 T HA -0.110 4.239 4.350 -0.001 0.000 0.270 298 T C 1.520 176.303 174.700 0.139 0.000 1.088 298 T CA 1.133 63.352 62.100 0.197 0.000 1.127 298 T CB -0.535 68.475 68.868 0.236 0.000 0.883 298 T HN 0.274 nan 8.240 nan 0.000 0.493 299 D N 1.085 121.574 120.400 0.149 0.000 2.224 299 D HA 0.123 4.763 4.640 -0.001 0.000 0.205 299 D C 2.009 178.396 176.300 0.143 0.000 0.965 299 D CA 0.357 54.432 54.000 0.125 0.000 0.852 299 D CB -0.307 40.560 40.800 0.112 0.000 0.947 299 D HN 0.353 nan 8.370 nan 0.000 0.494 300 L N -0.547 120.793 121.223 0.196 0.000 2.131 300 L HA -0.059 4.281 4.340 -0.001 0.000 0.210 300 L C 1.682 178.703 176.870 0.251 0.000 1.092 300 L CA 1.427 56.412 54.840 0.241 0.000 0.759 300 L CB -0.060 42.201 42.059 0.336 0.000 0.903 300 L HN 0.284 nan 8.230 nan 0.000 0.435 301 G N -1.651 107.249 108.800 0.168 0.000 2.273 301 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.162 301 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.162 301 G C 0.037 174.884 174.900 -0.089 0.000 1.006 301 G CA -0.349 44.813 45.100 0.104 0.000 0.704 301 G HN 0.108 nan 8.290 nan 0.000 0.487 302 F N 2.668 122.339 119.950 -0.464 0.000 2.471 302 F HA 0.637 5.164 4.527 -0.001 0.000 0.353 302 F C 0.269 175.826 175.800 -0.404 0.000 1.113 302 F CA -0.181 57.334 58.000 -0.808 0.000 1.262 302 F CB 0.703 39.038 39.000 -1.109 0.000 1.146 302 F HN 0.167 nan 8.300 nan 0.000 0.578 303 E N 5.314 124.761 120.200 -1.255 0.000 2.222 303 E HA 0.282 4.632 4.350 -0.001 0.000 0.267 303 E C -1.464 174.561 176.600 -0.958 0.000 0.884 303 E CA -0.816 55.122 56.400 -0.770 0.000 0.764 303 E CB 1.734 31.193 29.700 -0.402 0.000 1.169 303 E HN 0.425 nan 8.360 nan 0.000 0.413 304 F N 2.146 121.922 119.950 -0.291 0.000 2.427 304 F HA 0.180 4.707 4.527 -0.001 0.000 0.352 304 F C 1.513 177.242 175.800 -0.118 0.000 1.100 304 F CA -0.333 57.636 58.000 -0.053 0.000 1.191 304 F CB 0.810 39.894 39.000 0.140 0.000 1.128 304 F HN 0.251 nan 8.300 nan 0.000 0.533 305 K N 2.722 123.125 120.400 0.004 0.000 2.361 305 K HA 0.124 4.444 4.320 -0.001 0.000 0.194 305 K C -0.619 175.751 176.600 -0.383 0.000 1.032 305 K CA 0.353 56.474 56.287 -0.276 0.000 1.048 305 K CB 0.173 32.362 32.500 -0.518 0.000 0.842 305 K HN 0.489 nan 8.250 nan 0.000 0.526 306 Y N 0.199 120.553 120.300 0.090 0.000 2.562 306 Y HA 0.268 4.818 4.550 -0.001 0.000 0.343 306 Y C 0.746 176.739 175.900 0.156 0.000 1.025 306 Y CA -1.080 57.029 58.100 0.015 0.000 1.082 306 Y CB 1.657 39.971 38.460 -0.243 0.000 1.264 306 Y HN -0.154 nan 8.280 nan 0.000 0.478 307 S N 0.504 116.354 115.700 0.250 0.000 2.704 307 S HA 0.353 4.822 4.470 -0.001 0.000 0.305 307 S C 0.323 174.828 174.600 -0.159 0.000 1.107 307 S CA -0.782 57.466 58.200 0.080 0.000 0.993 307 S CB 1.342 64.587 63.200 0.074 0.000 1.110 307 S HN 0.754 nan 8.310 nan 0.000 0.534 308 L N 0.472 121.344 121.223 -0.585 0.000 2.275 308 L HA 0.081 4.421 4.340 -0.001 0.000 0.215 308 L C 2.018 178.877 176.870 -0.018 0.000 1.119 308 L CA 1.816 56.437 54.840 -0.365 0.000 0.790 308 L CB -0.651 41.115 42.059 -0.488 0.000 0.919 308 L HN 0.813 nan 8.230 nan 0.000 0.443 309 E N -0.354 119.834 120.200 -0.021 0.000 2.051 309 E HA -0.135 4.215 4.350 -0.001 0.000 0.189 309 E C 1.758 178.442 176.600 0.140 0.000 0.979 309 E CA 1.083 57.514 56.400 0.053 0.000 0.803 309 E CB -0.248 29.452 29.700 0.001 0.000 0.761 309 E HN 0.440 nan 8.360 nan 0.000 0.451 310 D N 0.590 121.074 120.400 0.140 0.000 2.177 310 D HA -0.252 4.388 4.640 -0.001 0.000 0.189 310 D C 1.877 178.317 176.300 0.233 0.000 1.002 310 D CA 1.487 55.608 54.000 0.200 0.000 0.845 310 D CB -0.422 40.531 40.800 0.255 0.000 0.960 310 D HN 0.153 nan 8.370 nan 0.000 0.447 311 M N -0.711 119.049 119.600 0.267 0.000 2.151 311 M HA -0.240 4.240 4.480 -0.001 0.000 0.256 311 M C 2.230 178.469 176.300 -0.103 0.000 1.072 311 M CA 1.676 57.003 55.300 0.044 0.000 1.090 311 M CB -0.544 32.011 32.600 -0.076 0.000 1.294 311 M HN -0.002 nan 8.290 nan 0.000 0.415 312 F N -0.728 119.222 119.950 -0.000 0.000 2.456 312 F HA -0.101 4.426 4.527 -0.001 0.000 0.298 312 F C 2.731 178.604 175.800 0.122 0.000 1.104 312 F CA 1.208 59.222 58.000 0.022 0.000 1.435 312 F CB -0.618 38.382 39.000 0.001 0.000 1.078 312 F HN 0.143 nan 8.300 nan 0.000 0.546 313 T N -0.858 113.874 114.554 0.296 0.000 2.770 313 T HA -0.052 4.298 4.350 -0.001 0.000 0.263 313 T C 2.377 177.175 174.700 0.164 0.000 1.039 313 T CA 1.423 63.698 62.100 0.292 0.000 1.142 313 T CB -0.718 68.284 68.868 0.225 0.000 0.868 313 T HN 0.366 nan 8.240 nan 0.000 0.435 314 G N 0.673 109.535 108.800 0.102 0.000 2.440 314 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.218 314 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.218 314 G C 1.804 176.689 174.900 -0.024 0.000 1.154 314 G CA 1.068 46.187 45.100 0.033 0.000 0.767 314 G HN 0.595 nan 8.290 nan 0.000 0.552 315 A N -0.049 122.745 122.820 -0.044 0.000 1.877 315 A HA 0.104 4.423 4.320 -0.001 0.000 0.216 315 A C 2.602 180.184 177.584 -0.003 0.000 1.186 315 A CA 1.867 53.886 52.037 -0.030 0.000 0.620 315 A CB -0.605 18.285 19.000 -0.183 0.000 0.822 315 A HN 0.256 nan 8.150 nan 0.000 0.443 316 V N 0.362 120.266 119.914 -0.017 0.000 2.407 316 V HA -0.172 3.947 4.120 -0.001 0.000 0.245 316 V C 2.153 178.229 176.094 -0.030 0.000 1.041 316 V CA 2.084 64.341 62.300 -0.071 0.000 1.040 316 V CB -0.793 30.869 31.823 -0.268 0.000 0.671 316 V HN 0.476 nan 8.190 nan 0.000 0.455 317 D N 0.351 120.756 120.400 0.009 0.000 2.087 317 D HA -0.163 4.476 4.640 -0.001 0.000 0.192 317 D C 2.293 178.563 176.300 -0.050 0.000 0.993 317 D CA 2.157 56.163 54.000 0.010 0.000 0.828 317 D CB -0.725 40.095 40.800 0.033 0.000 0.968 317 D HN 0.365 nan 8.370 nan 0.000 0.448 318 T N 0.170 114.652 114.554 -0.121 0.000 2.699 318 T HA -0.198 4.151 4.350 -0.001 0.000 0.268 318 T C 2.262 176.828 174.700 -0.223 0.000 1.036 318 T CA 1.224 63.148 62.100 -0.293 0.000 1.147 318 T CB -0.762 67.711 68.868 -0.658 0.000 0.862 318 T HN 0.226 nan 8.240 nan 0.000 0.446 319 C N 0.931 120.196 119.300 -0.058 0.000 2.422 319 C HA 0.015 4.475 4.460 -0.001 0.000 0.279 319 C C 2.908 177.905 174.990 0.012 0.000 1.305 319 C CA 0.357 59.406 59.018 0.052 0.000 1.757 319 C CB -1.034 26.744 27.740 0.065 0.000 1.962 319 C HN 0.519 nan 8.230 nan 0.000 0.499 320 R N 0.940 121.439 120.500 -0.002 0.000 2.062 320 R HA -0.080 4.260 4.340 -0.001 0.000 0.231 320 R C 2.392 178.690 176.300 -0.003 0.000 1.136 320 R CA 1.683 57.790 56.100 0.012 0.000 0.948 320 R CB -0.525 29.790 30.300 0.024 0.000 0.845 320 R HN 0.485 nan 8.270 nan 0.000 0.430 321 A N 1.017 123.822 122.820 -0.026 0.000 2.070 321 A HA -0.132 4.188 4.320 -0.001 0.000 0.220 321 A C 1.495 179.061 177.584 -0.030 0.000 1.159 321 A CA 1.262 53.280 52.037 -0.031 0.000 0.656 321 A CB -0.113 18.857 19.000 -0.050 0.000 0.800 321 A HN 0.195 nan 8.150 nan 0.000 0.453 322 K N -1.309 119.072 120.400 -0.033 0.000 2.358 322 K HA 0.235 4.554 4.320 -0.001 0.000 0.197 322 K C 0.850 177.458 176.600 0.013 0.000 1.025 322 K CA 0.399 56.680 56.287 -0.010 0.000 1.104 322 K CB 0.141 32.639 32.500 -0.003 0.000 0.855 322 K HN 0.558 nan 8.250 nan 0.000 0.531 323 G N 2.039 110.844 108.800 0.009 0.000 2.249 323 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.273 323 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.273 323 G C 0.483 175.389 174.900 0.009 0.000 1.036 323 G CA 0.191 45.297 45.100 0.010 0.000 0.824 323 G HN 0.304 nan 8.290 nan 0.000 0.504 324 L N -1.830 119.403 121.223 0.016 0.000 2.590 324 L HA 0.524 4.864 4.340 -0.001 0.000 0.227 324 L C 0.784 177.643 176.870 -0.018 0.000 1.099 324 L CA 0.059 54.903 54.840 0.006 0.000 0.872 324 L CB 0.433 42.514 42.059 0.038 0.000 1.088 324 L HN 0.291 nan 8.230 nan 0.000 0.479 325 L N 0.697 121.916 121.223 -0.007 0.000 2.436 325 L HA 0.577 4.916 4.340 -0.001 0.000 0.268 325 L C -2.440 174.450 176.870 0.033 0.000 0.974 325 L CA -1.758 53.071 54.840 -0.017 0.000 0.826 325 L CB 1.762 43.802 42.059 -0.033 0.000 1.291 325 L HN -0.270 nan 8.230 nan 0.000 0.406 326 P HA 0.174 nan 4.420 nan 0.000 0.269 326 P C -2.442 174.975 177.300 0.194 0.000 1.217 326 P CA -0.866 62.282 63.100 0.079 0.000 0.783 326 P CB 0.115 31.832 31.700 0.029 0.000 0.898 327 P HA -0.025 nan 4.420 nan 0.000 0.231 327 P C 0.220 177.476 177.300 -0.074 0.000 1.168 327 P CA 0.773 63.904 63.100 0.052 0.000 0.779 327 P CB 0.332 32.040 31.700 0.013 0.000 0.844 328 S N -2.518 113.191 115.700 0.015 0.000 2.636 328 S HA 0.374 4.843 4.470 -0.001 0.000 0.266 328 S C -0.921 173.796 174.600 0.195 0.000 1.147 328 S CA -0.807 57.366 58.200 -0.045 0.000 0.815 328 S CB 0.990 64.134 63.200 -0.094 0.000 1.119 328 S HN -0.058 nan 8.310 nan 0.000 0.470 329 H N 0.000 119.138 119.070 0.113 0.000 2.539 329 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 329 H CA 0.000 56.127 56.048 0.132 0.000 1.023 329 H CB 0.000 29.860 29.762 0.163 0.000 1.292 329 H HN 0.000 nan 8.280 nan 0.000 0.496