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 1qw7_1_A DATA FIRST_RESID 30 DATA SEQUENCE SIGTGDRINT VRGPITISEA GFTLTHEHIC GSSAGFLRAW PEFFGSRKAL DATA SEQUENCE AEKAVRGLRR ARAAGVRTIV DVSTFDIGRD VSLLAEVSRA ADVHIVAATG DATA SEQUENCE LWFDPPLSMR LRSVEELTQF FLREIQYGIE DTGIRAGIIX VATTGKATPF DATA SEQUENCE QELVLKAAAR ASLATGVPVT THTAASQRDG EQQAAIFESE GLSPSRVCIG DATA SEQUENCE HSDDTDDLSY LTALAARGYL IGLDRIPHSA IGLEDNASAS ALLGIRSWQT DATA SEQUENCE RALLIKALID QGYMKQILVS NDWLFGFSSY VTNIMDVMDR VNPDGMAFIP DATA SEQUENCE LRVIPFLREK GVPQETLAGI TVTNPARFLS PTLRAS 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.586 174.600 -0.023 0.000 1.055 30 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 30 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 31 I N 0.962 121.515 120.570 -0.027 0.000 2.730 31 I HA 0.674 4.843 4.170 -0.003 0.000 0.298 31 I C 0.903 177.000 176.117 -0.032 0.000 1.089 31 I CA -0.207 61.077 61.300 -0.026 0.000 1.041 31 I CB 1.741 39.727 38.000 -0.023 0.000 1.235 31 I HN 1.130 nan 8.210 nan 0.000 0.423 32 G N 1.753 110.535 108.800 -0.030 0.000 2.504 32 G HA2 0.456 4.414 3.960 -0.003 0.000 0.288 32 G HA3 0.456 4.414 3.960 -0.003 0.000 0.288 32 G C 0.504 175.383 174.900 -0.034 0.000 1.182 32 G CA 0.127 45.206 45.100 -0.035 0.000 0.894 32 G HN 0.683 nan 8.290 nan 0.000 0.521 33 T N -3.253 111.278 114.554 -0.038 0.000 3.044 33 T HA 0.456 4.805 4.350 -0.003 0.000 0.260 33 T C 1.288 175.968 174.700 -0.033 0.000 1.019 33 T CA 0.926 63.005 62.100 -0.035 0.000 0.921 33 T CB 0.595 69.438 68.868 -0.041 0.000 1.053 33 T HN 1.705 nan 8.240 nan 0.000 0.533 34 G N 0.879 109.659 108.800 -0.033 0.000 3.987 34 G HA2 0.053 4.011 3.960 -0.003 0.000 0.220 34 G HA3 0.053 4.011 3.960 -0.003 0.000 0.220 34 G C -0.336 174.544 174.900 -0.033 0.000 0.871 34 G CA -0.075 45.007 45.100 -0.031 0.000 0.881 34 G HN 0.292 nan 8.290 nan 0.000 0.674 35 D N 0.155 120.533 120.400 -0.037 0.000 2.697 35 D HA -0.133 4.506 4.640 -0.003 0.000 0.238 35 D C 0.472 176.747 176.300 -0.041 0.000 1.152 35 D CA 1.437 55.414 54.000 -0.038 0.000 0.666 35 D CB -0.579 40.203 40.800 -0.029 0.000 1.037 35 D HN 0.686 nan 8.370 nan 0.000 0.423 36 R N -0.384 120.086 120.500 -0.050 0.000 2.668 36 R HA 0.629 4.968 4.340 -0.003 0.000 0.272 36 R C -0.319 175.940 176.300 -0.068 0.000 1.019 36 R CA -0.822 55.244 56.100 -0.057 0.000 0.894 36 R CB 1.744 32.013 30.300 -0.051 0.000 1.228 36 R HN -0.022 nan 8.270 nan 0.000 0.460 37 I N 1.926 122.448 120.570 -0.079 0.000 2.354 37 I HA 0.242 4.411 4.170 -0.003 0.000 0.292 37 I C -0.201 175.863 176.117 -0.088 0.000 0.989 37 I CA -0.614 60.634 61.300 -0.086 0.000 1.188 37 I CB 1.770 39.716 38.000 -0.089 0.000 1.342 37 I HN 0.431 nan 8.210 nan 0.000 0.457 38 N N 4.327 122.979 118.700 -0.079 0.000 2.475 38 N HA 0.233 4.972 4.740 -0.003 0.000 0.267 38 N C -0.215 175.256 175.510 -0.065 0.000 1.169 38 N CA -0.078 52.930 53.050 -0.070 0.000 0.947 38 N CB 0.812 39.260 38.487 -0.066 0.000 1.061 38 N HN 0.656 nan 8.380 nan 0.000 0.466 39 T N -2.535 111.985 114.554 -0.055 0.000 2.883 39 T HA 0.259 4.608 4.350 -0.003 0.000 0.284 39 T C 1.174 175.865 174.700 -0.015 0.000 1.041 39 T CA -0.923 61.159 62.100 -0.030 0.000 1.007 39 T CB 0.944 69.802 68.868 -0.017 0.000 1.220 39 T HN 0.166 nan 8.240 nan 0.000 0.552 40 V N -1.278 118.639 119.914 0.004 0.000 3.444 40 V HA 0.276 4.394 4.120 -0.003 0.000 0.271 40 V C 1.584 177.683 176.094 0.007 0.000 1.188 40 V CA 0.620 62.921 62.300 0.003 0.000 1.168 40 V CB -1.257 30.571 31.823 0.008 0.000 0.810 40 V HN 0.810 nan 8.190 nan 0.000 0.500 41 R N 0.807 121.319 120.500 0.020 0.000 2.509 41 R HA 0.534 4.872 4.340 -0.003 0.000 0.300 41 R C 0.915 177.219 176.300 0.007 0.000 0.985 41 R CA 0.480 56.593 56.100 0.022 0.000 1.092 41 R CB 0.762 31.093 30.300 0.052 0.000 1.237 41 R HN 0.724 nan 8.270 nan 0.000 0.546 42 G N 1.983 110.776 108.800 -0.011 0.000 2.483 42 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.521 42 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.521 42 G C -2.955 171.921 174.900 -0.040 0.000 1.278 42 G CA -1.186 43.899 45.100 -0.025 0.000 0.965 42 G HN -0.046 nan 8.290 nan 0.000 0.504 43 P HA 0.543 nan 4.420 nan 0.000 0.275 43 P C -0.068 177.186 177.300 -0.077 0.000 1.227 43 P CA 0.003 63.066 63.100 -0.062 0.000 0.781 43 P CB 0.934 32.604 31.700 -0.051 0.000 0.906 44 I N -0.911 119.590 120.570 -0.114 0.000 2.689 44 I HA 0.558 4.727 4.170 -0.003 0.000 0.299 44 I C 0.333 176.385 176.117 -0.109 0.000 1.059 44 I CA -1.020 60.193 61.300 -0.145 0.000 1.055 44 I CB 2.238 40.044 38.000 -0.323 0.000 1.243 44 I HN 0.257 nan 8.210 nan 0.000 0.425 45 T N 1.542 116.048 114.554 -0.079 0.000 2.802 45 T HA 0.231 4.579 4.350 -0.003 0.000 0.305 45 T C 1.286 175.951 174.700 -0.057 0.000 1.053 45 T CA -0.533 61.535 62.100 -0.053 0.000 1.058 45 T CB 0.809 69.658 68.868 -0.031 0.000 0.988 45 T HN 0.523 nan 8.240 nan 0.000 0.539 46 I N 1.646 122.193 120.570 -0.039 0.000 2.286 46 I HA -0.128 4.040 4.170 -0.003 0.000 0.248 46 I C 2.829 178.938 176.117 -0.013 0.000 1.115 46 I CA 1.782 63.065 61.300 -0.029 0.000 1.392 46 I CB -1.971 36.018 38.000 -0.019 0.000 1.065 46 I HN 0.913 nan 8.210 nan 0.000 0.418 47 S N 0.029 115.725 115.700 -0.006 0.000 2.515 47 S HA -0.080 4.388 4.470 -0.003 0.000 0.231 47 S C 1.588 176.202 174.600 0.024 0.000 0.987 47 S CA 0.525 58.731 58.200 0.010 0.000 0.936 47 S CB -0.430 62.776 63.200 0.010 0.000 0.766 47 S HN 0.512 nan 8.310 nan 0.000 0.528 48 E N 1.153 121.357 120.200 0.005 0.000 2.371 48 E HA 0.172 4.520 4.350 -0.003 0.000 0.194 48 E C 2.211 178.846 176.600 0.058 0.000 1.012 48 E CA 0.530 56.951 56.400 0.034 0.000 0.860 48 E CB -0.230 29.456 29.700 -0.023 0.000 0.811 48 E HN 0.705 nan 8.360 nan 0.000 0.502 49 A N 1.395 124.219 122.820 0.006 0.000 1.902 49 A HA 0.004 4.323 4.320 -0.003 0.000 0.217 49 A C 1.664 179.338 177.584 0.150 0.000 1.181 49 A CA 1.501 53.570 52.037 0.053 0.000 0.623 49 A CB -1.099 17.916 19.000 0.025 0.000 0.818 49 A HN 0.361 nan 8.150 nan 0.000 0.443 50 G N -1.161 107.712 108.800 0.121 0.000 2.582 50 G HA2 -0.270 3.689 3.960 -0.003 0.000 0.288 50 G HA3 -0.270 3.689 3.960 -0.003 0.000 0.288 50 G C 0.065 175.088 174.900 0.205 0.000 1.247 50 G CA 0.177 45.364 45.100 0.145 0.000 0.972 50 G HN 1.118 nan 8.290 nan 0.000 0.557 51 F N 3.294 123.271 119.950 0.045 0.000 2.557 51 F HA 0.517 5.042 4.527 -0.003 0.000 0.384 51 F C 0.769 176.599 175.800 0.050 0.000 1.057 51 F CA 0.331 58.353 58.000 0.038 0.000 1.169 51 F CB -0.146 38.870 39.000 0.027 0.000 1.070 51 F HN 0.448 nan 8.300 nan 0.000 0.554 52 T N 7.903 122.792 114.554 0.558 0.000 2.848 52 T HA 0.471 4.819 4.350 -0.003 0.000 0.285 52 T C -0.337 174.537 174.700 0.290 0.000 0.995 52 T CA -0.623 61.661 62.100 0.307 0.000 0.970 52 T CB 1.294 70.277 68.868 0.192 0.000 0.976 52 T HN 0.379 nan 8.240 nan 0.000 0.441 53 L N 3.394 124.720 121.223 0.171 0.000 2.260 53 L HA 0.327 4.665 4.340 -0.003 0.000 0.289 53 L C 1.719 178.659 176.870 0.116 0.000 1.057 53 L CA -0.545 54.382 54.840 0.145 0.000 0.811 53 L CB 1.105 43.212 42.059 0.081 0.000 1.184 53 L HN 0.866 nan 8.230 nan 0.000 0.429 54 T N -1.952 112.675 114.554 0.121 0.000 3.129 54 T HA -0.010 4.338 4.350 -0.003 0.000 0.251 54 T C 0.404 175.168 174.700 0.106 0.000 1.117 54 T CA 0.281 62.446 62.100 0.108 0.000 1.034 54 T CB -0.331 68.594 68.868 0.094 0.000 0.968 54 T HN 0.628 nan 8.240 nan 0.000 0.526 55 H N 0.477 119.545 119.070 -0.003 0.000 3.198 55 H HA 0.444 4.998 4.556 -0.003 0.000 0.317 55 H C -1.143 174.137 175.328 -0.080 0.000 1.178 55 H CA -0.532 55.484 56.048 -0.052 0.000 1.609 55 H CB 0.594 30.351 29.762 -0.008 0.000 1.819 55 H HN 0.066 nan 8.280 nan 0.000 0.533 56 E N 2.648 122.743 120.200 -0.175 0.000 2.456 56 E HA 0.369 4.718 4.350 -0.003 0.000 0.276 56 E C -0.932 175.323 176.600 -0.574 0.000 0.981 56 E CA -0.946 55.363 56.400 -0.153 0.000 0.814 56 E CB 2.277 31.968 29.700 -0.016 0.000 1.382 56 E HN 0.584 nan 8.360 nan 0.000 0.459 57 H N 0.340 119.353 119.070 -0.096 0.000 2.974 57 H HA 0.304 4.859 4.556 -0.003 0.000 0.366 57 H C 0.766 176.014 175.328 -0.133 0.000 1.155 57 H CA -0.555 55.403 56.048 -0.151 0.000 1.186 57 H CB 1.820 31.434 29.762 -0.247 0.000 1.799 57 H HN 0.270 nan 8.280 nan 0.000 0.541 58 I N 0.371 120.985 120.570 0.073 0.000 2.400 58 I HA -0.047 4.121 4.170 -0.003 0.000 0.248 58 I C 1.112 177.286 176.117 0.095 0.000 1.109 58 I CA 0.997 62.405 61.300 0.180 0.000 1.425 58 I CB 0.018 38.104 38.000 0.144 0.000 1.094 58 I HN 0.344 nan 8.210 nan 0.000 0.425 59 C N 0.746 120.038 119.300 -0.013 0.000 2.642 59 C HA 0.716 5.174 4.460 -0.003 0.000 0.344 59 C C 0.305 175.203 174.990 -0.153 0.000 1.110 59 C CA -0.635 58.322 59.018 -0.102 0.000 1.298 59 C CB 0.532 28.157 27.740 -0.190 0.000 1.827 59 C HN 0.506 nan 8.230 nan 0.000 0.467 60 G N 3.986 112.646 108.800 -0.233 0.000 2.404 60 G HA2 0.537 4.495 3.960 -0.003 0.000 0.316 60 G HA3 0.537 4.495 3.960 -0.003 0.000 0.316 60 G C -0.077 174.768 174.900 -0.091 0.000 1.074 60 G CA 0.268 45.136 45.100 -0.386 0.000 0.989 60 G HN 0.956 nan 8.290 nan 0.000 0.430 61 S N 1.264 116.896 115.700 -0.113 0.000 3.923 61 S HA 0.848 5.316 4.470 -0.003 0.000 0.280 61 S C -0.008 174.539 174.600 -0.089 0.000 1.070 61 S CA -0.378 57.799 58.200 -0.039 0.000 1.300 61 S CB 1.249 64.513 63.200 0.107 0.000 1.322 61 S HN 0.538 nan 8.310 nan 0.000 0.762 62 S N 0.431 116.104 115.700 -0.046 0.000 2.569 62 S HA 0.758 5.226 4.470 -0.003 0.000 0.280 62 S C -0.815 173.779 174.600 -0.009 0.000 1.111 62 S CA -0.285 57.899 58.200 -0.025 0.000 0.887 62 S CB 1.476 64.657 63.200 -0.032 0.000 1.095 62 S HN 1.038 nan 8.310 nan 0.000 0.476 63 A N 0.744 123.459 122.820 -0.175 0.000 2.580 63 A HA 0.449 4.768 4.320 -0.003 0.000 0.244 63 A C 1.572 179.126 177.584 -0.049 0.000 1.045 63 A CA 0.805 52.647 52.037 -0.325 0.000 0.761 63 A CB -1.322 17.160 19.000 -0.864 0.000 0.962 63 A HN 2.066 nan 8.150 nan 0.000 0.512 64 G N 1.621 110.435 108.800 0.023 0.000 2.257 64 G HA2 -0.390 3.568 3.960 -0.003 0.000 0.267 64 G HA3 -0.390 3.568 3.960 -0.003 0.000 0.267 64 G C 0.870 175.864 174.900 0.156 0.000 0.984 64 G CA 1.095 46.252 45.100 0.095 0.000 0.626 64 G HN 1.253 nan 8.290 nan 0.000 0.540 65 F N 0.693 120.684 119.950 0.067 0.000 2.102 65 F HA 0.146 4.671 4.527 -0.004 0.000 0.298 65 F C 2.456 178.391 175.800 0.224 0.000 1.105 65 F CA 2.223 60.305 58.000 0.137 0.000 1.239 65 F CB -0.218 38.840 39.000 0.098 0.000 0.991 65 F HN 0.233 nan 8.300 nan 0.000 0.474 66 L N 0.797 122.235 121.223 0.359 0.000 2.083 66 L HA -0.150 4.188 4.340 -0.003 0.000 0.209 66 L C 2.317 179.279 176.870 0.155 0.000 1.083 66 L CA 1.710 56.725 54.840 0.293 0.000 0.752 66 L CB -0.742 41.389 42.059 0.120 0.000 0.899 66 L HN -0.001 nan 8.230 nan 0.000 0.433 67 R N -0.427 120.137 120.500 0.107 0.000 2.148 67 R HA 0.103 4.442 4.340 -0.003 0.000 0.223 67 R C 2.032 178.366 176.300 0.056 0.000 1.088 67 R CA 1.098 57.245 56.100 0.078 0.000 0.985 67 R CB -0.697 29.645 30.300 0.071 0.000 0.880 67 R HN 0.520 nan 8.270 nan 0.000 0.451 68 A N -1.077 121.757 122.820 0.024 0.000 2.030 68 A HA -0.030 4.288 4.320 -0.003 0.000 0.215 68 A C 0.509 178.093 177.584 0.001 0.000 1.164 68 A CA 0.292 52.321 52.037 -0.013 0.000 0.697 68 A CB 0.073 19.049 19.000 -0.040 0.000 0.827 68 A HN 0.368 nan 8.150 nan 0.000 0.457 69 W N 1.128 122.239 121.300 -0.316 0.000 1.485 69 W HA 0.371 5.030 4.660 -0.002 0.000 0.305 69 W C -2.563 173.888 176.519 -0.114 0.000 0.879 69 W CA -2.269 54.887 57.345 -0.314 0.000 1.822 69 W CB 1.046 30.106 29.460 -0.666 0.000 1.990 69 W HN 0.148 nan 8.180 nan 0.000 0.441 70 P HA -0.185 nan 4.420 nan 0.000 0.220 70 P C 0.797 178.261 177.300 0.274 0.000 1.148 70 P CA 1.644 64.929 63.100 0.308 0.000 0.803 70 P CB 0.491 32.317 31.700 0.211 0.000 0.782 71 E N -0.818 119.506 120.200 0.207 0.000 2.401 71 E HA -0.122 4.226 4.350 -0.003 0.000 0.199 71 E C 1.534 178.077 176.600 -0.095 0.000 1.023 71 E CA 0.521 56.990 56.400 0.115 0.000 0.859 71 E CB -1.267 28.552 29.700 0.199 0.000 0.780 71 E HN 0.325 nan 8.360 nan 0.000 0.523 72 F N -0.437 119.191 119.950 -0.536 0.000 2.365 72 F HA -0.053 4.472 4.527 -0.002 0.000 0.300 72 F C 0.640 175.997 175.800 -0.738 0.000 1.090 72 F CA 0.838 58.288 58.000 -0.916 0.000 1.408 72 F CB 0.191 38.375 39.000 -1.359 0.000 1.060 72 F HN -0.059 nan 8.300 nan 0.000 0.534 73 F N -0.019 119.944 119.950 0.021 0.000 2.772 73 F HA 0.436 4.961 4.527 -0.003 0.000 0.302 73 F C 1.458 177.243 175.800 -0.024 0.000 1.136 73 F CA 0.274 58.284 58.000 0.017 0.000 1.322 73 F CB 0.308 39.392 39.000 0.139 0.000 0.967 73 F HN 0.120 nan 8.300 nan 0.000 0.513 74 G N 0.869 109.682 108.800 0.023 0.000 4.526 74 G HA2 -0.255 3.704 3.960 -0.003 0.000 0.217 74 G HA3 -0.255 3.704 3.960 -0.003 0.000 0.217 74 G C 0.247 175.197 174.900 0.083 0.000 1.428 74 G CA 0.170 45.290 45.100 0.034 0.000 0.928 74 G HN 0.961 nan 8.290 nan 0.000 0.639 75 S N -1.314 114.466 115.700 0.133 0.000 2.597 75 S HA 0.647 5.115 4.470 -0.003 0.000 0.274 75 S C 0.329 175.013 174.600 0.139 0.000 1.132 75 S CA 0.662 58.939 58.200 0.128 0.000 0.835 75 S CB 1.542 64.790 63.200 0.080 0.000 1.092 75 S HN 0.987 nan 8.310 nan 0.000 0.457 76 R N 1.139 121.710 120.500 0.118 0.000 2.105 76 R HA -0.072 4.267 4.340 -0.003 0.000 0.239 76 R C 2.057 178.384 176.300 0.045 0.000 1.135 76 R CA 1.822 57.968 56.100 0.077 0.000 0.967 76 R CB -0.385 29.952 30.300 0.062 0.000 0.861 76 R HN 0.761 nan 8.270 nan 0.000 0.442 77 K N -0.189 120.237 120.400 0.045 0.000 2.097 77 K HA -0.097 4.221 4.320 -0.003 0.000 0.205 77 K C 1.887 178.501 176.600 0.023 0.000 1.050 77 K CA 1.298 57.600 56.287 0.026 0.000 0.938 77 K CB -0.108 32.406 32.500 0.025 0.000 0.718 77 K HN 0.250 nan 8.250 nan 0.000 0.442 78 A N 1.367 124.212 122.820 0.042 0.000 1.898 78 A HA -0.141 4.177 4.320 -0.003 0.000 0.216 78 A C 2.023 179.630 177.584 0.039 0.000 1.181 78 A CA 1.231 53.292 52.037 0.040 0.000 0.620 78 A CB -0.593 18.441 19.000 0.057 0.000 0.819 78 A HN 0.383 nan 8.150 nan 0.000 0.442 79 L N -0.044 121.213 121.223 0.057 0.000 2.017 79 L HA -0.081 4.258 4.340 -0.003 0.000 0.208 79 L C 2.629 179.490 176.870 -0.014 0.000 1.073 79 L CA 2.357 57.220 54.840 0.038 0.000 0.745 79 L CB -0.938 41.115 42.059 -0.010 0.000 0.894 79 L HN 0.335 nan 8.230 nan 0.000 0.432 80 A N -0.856 121.949 122.820 -0.024 0.000 1.902 80 A HA -0.232 4.087 4.320 -0.003 0.000 0.217 80 A C 2.179 179.717 177.584 -0.077 0.000 1.181 80 A CA 1.856 53.864 52.037 -0.048 0.000 0.623 80 A CB -0.656 18.327 19.000 -0.029 0.000 0.818 80 A HN 0.629 nan 8.150 nan 0.000 0.443 81 E N -0.587 119.581 120.200 -0.055 0.000 2.106 81 E HA -0.172 4.176 4.350 -0.003 0.000 0.192 81 E C 2.090 178.625 176.600 -0.108 0.000 0.984 81 E CA 1.218 57.578 56.400 -0.067 0.000 0.806 81 E CB -0.092 29.588 29.700 -0.034 0.000 0.750 81 E HN 0.639 nan 8.360 nan 0.000 0.458 82 K N 0.695 121.036 120.400 -0.099 0.000 2.026 82 K HA -0.134 4.184 4.320 -0.003 0.000 0.208 82 K C 2.144 178.491 176.600 -0.422 0.000 1.048 82 K CA 1.158 57.364 56.287 -0.135 0.000 0.929 82 K CB -0.090 32.406 32.500 -0.006 0.000 0.713 82 K HN 0.079 nan 8.250 nan 0.000 0.439 83 A N 0.687 123.210 122.820 -0.494 0.000 1.902 83 A HA -0.109 4.209 4.320 -0.003 0.000 0.217 83 A C 2.239 179.439 177.584 -0.640 0.000 1.181 83 A CA 1.572 53.032 52.037 -0.962 0.000 0.623 83 A CB -0.657 18.134 19.000 -0.348 0.000 0.818 83 A HN 0.175 nan 8.150 nan 0.000 0.443 84 V N 0.162 119.882 119.914 -0.324 0.000 2.287 84 V HA -0.303 3.815 4.120 -0.003 0.000 0.248 84 V C 2.670 178.639 176.094 -0.210 0.000 1.053 84 V CA 2.328 64.502 62.300 -0.209 0.000 1.027 84 V CB -0.838 30.909 31.823 -0.126 0.000 0.646 84 V HN 0.533 nan 8.190 nan 0.000 0.447 85 R N 0.025 120.398 120.500 -0.212 0.000 2.083 85 R HA -0.133 4.205 4.340 -0.003 0.000 0.237 85 R C 2.497 178.703 176.300 -0.157 0.000 1.137 85 R CA 1.633 57.644 56.100 -0.149 0.000 0.951 85 R CB -0.960 29.277 30.300 -0.106 0.000 0.851 85 R HN 0.595 nan 8.270 nan 0.000 0.434 86 G N 1.107 109.731 108.800 -0.294 0.000 2.418 86 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.217 86 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.217 86 G C 1.479 176.356 174.900 -0.038 0.000 1.158 86 G CA 0.412 45.428 45.100 -0.141 0.000 0.771 86 G HN 0.120 nan 8.290 nan 0.000 0.545 87 L N -0.365 120.765 121.223 -0.154 0.000 2.093 87 L HA -0.014 4.324 4.340 -0.003 0.000 0.208 87 L C 3.168 180.006 176.870 -0.053 0.000 1.085 87 L CA 0.855 55.674 54.840 -0.034 0.000 0.755 87 L CB -0.311 41.712 42.059 -0.059 0.000 0.904 87 L HN 0.154 nan 8.230 nan 0.000 0.435 88 R N -0.318 120.135 120.500 -0.078 0.000 2.096 88 R HA -0.110 4.228 4.340 -0.003 0.000 0.235 88 R C 2.445 178.713 176.300 -0.053 0.000 1.127 88 R CA 1.064 57.124 56.100 -0.065 0.000 0.968 88 R CB -0.213 30.047 30.300 -0.066 0.000 0.861 88 R HN 0.352 nan 8.270 nan 0.000 0.440 89 R N 0.214 120.689 120.500 -0.042 0.000 2.075 89 R HA -0.045 4.293 4.340 -0.003 0.000 0.232 89 R C 2.315 178.588 176.300 -0.045 0.000 1.126 89 R CA 1.363 57.443 56.100 -0.033 0.000 0.963 89 R CB -0.343 29.948 30.300 -0.015 0.000 0.858 89 R HN 0.193 nan 8.270 nan 0.000 0.435 90 A N 1.303 124.099 122.820 -0.040 0.000 1.930 90 A HA -0.172 4.146 4.320 -0.003 0.000 0.217 90 A C 2.167 179.674 177.584 -0.128 0.000 1.175 90 A CA 1.225 53.211 52.037 -0.085 0.000 0.627 90 A CB -0.434 18.531 19.000 -0.058 0.000 0.815 90 A HN 0.226 nan 8.150 nan 0.000 0.443 91 R N -0.281 120.162 120.500 -0.096 0.000 2.081 91 R HA -0.080 4.259 4.340 -0.003 0.000 0.235 91 R C 2.245 178.500 176.300 -0.076 0.000 1.131 91 R CA 1.389 57.431 56.100 -0.097 0.000 0.960 91 R CB -0.418 29.834 30.300 -0.080 0.000 0.856 91 R HN 0.411 nan 8.270 nan 0.000 0.436 92 A N 0.641 123.425 122.820 -0.061 0.000 1.978 92 A HA -0.099 4.219 4.320 -0.003 0.000 0.220 92 A C 2.130 179.690 177.584 -0.039 0.000 1.170 92 A CA 1.698 53.709 52.037 -0.043 0.000 0.636 92 A CB -0.574 18.404 19.000 -0.037 0.000 0.810 92 A HN 0.519 nan 8.150 nan 0.000 0.448 93 A N -2.208 120.575 122.820 -0.061 0.000 2.278 93 A HA 0.435 4.753 4.320 -0.003 0.000 0.212 93 A C 1.662 179.227 177.584 -0.032 0.000 1.213 93 A CA 1.157 53.165 52.037 -0.049 0.000 0.840 93 A CB -0.766 18.190 19.000 -0.074 0.000 0.866 93 A HN 1.823 nan 8.150 nan 0.000 0.489 94 G N -1.935 106.835 108.800 -0.051 0.000 2.201 94 G HA2 -0.185 3.774 3.960 -0.003 0.000 0.212 94 G HA3 -0.185 3.774 3.960 -0.003 0.000 0.212 94 G C 0.180 175.001 174.900 -0.132 0.000 0.994 94 G CA -0.060 45.053 45.100 0.023 0.000 0.644 94 G HN 0.663 nan 8.290 nan 0.000 0.508 95 V N 1.496 121.155 119.914 -0.426 0.000 2.479 95 V HA 0.439 4.557 4.120 -0.003 0.000 0.281 95 V C 1.501 177.481 176.094 -0.189 0.000 1.031 95 V CA 1.181 63.150 62.300 -0.551 0.000 1.038 95 V CB 1.306 32.814 31.823 -0.526 0.000 0.981 95 V HN 0.437 nan 8.190 nan 0.000 0.478 96 R N 3.618 124.084 120.500 -0.057 0.000 2.279 96 R HA 0.202 4.541 4.340 -0.003 0.000 0.195 96 R C 0.377 176.705 176.300 0.045 0.000 0.905 96 R CA 0.686 56.788 56.100 0.003 0.000 1.044 96 R CB 0.571 30.931 30.300 0.100 0.000 1.056 96 R HN 0.739 nan 8.270 nan 0.000 0.535 97 T N 0.812 115.419 114.554 0.088 0.000 2.923 97 T HA 0.510 4.859 4.350 -0.003 0.000 0.311 97 T C -0.974 173.774 174.700 0.079 0.000 1.183 97 T CA -0.549 61.631 62.100 0.133 0.000 1.020 97 T CB 1.831 70.814 68.868 0.191 0.000 1.165 97 T HN 0.244 nan 8.240 nan 0.000 0.482 98 I N -1.089 119.524 120.570 0.071 0.000 2.730 98 I HA 0.885 5.054 4.170 -0.003 0.000 0.298 98 I C -1.308 174.828 176.117 0.033 0.000 1.089 98 I CA -1.308 60.022 61.300 0.050 0.000 1.041 98 I CB 2.045 40.072 38.000 0.044 0.000 1.235 98 I HN 0.309 nan 8.210 nan 0.000 0.423 99 V N 3.717 123.637 119.914 0.010 0.000 2.350 99 V HA 0.259 4.378 4.120 -0.003 0.000 0.276 99 V C -0.398 175.627 176.094 -0.116 0.000 1.028 99 V CA -0.198 62.084 62.300 -0.031 0.000 0.860 99 V CB 0.997 32.816 31.823 -0.006 0.000 0.990 99 V HN 0.743 nan 8.190 nan 0.000 0.453 100 D N 4.478 124.804 120.400 -0.123 0.000 2.365 100 D HA 0.129 4.768 4.640 -0.003 0.000 0.237 100 D C 0.758 176.899 176.300 -0.265 0.000 1.190 100 D CA -0.307 53.571 54.000 -0.203 0.000 0.867 100 D CB 1.834 42.574 40.800 -0.100 0.000 1.050 100 D HN 0.442 nan 8.370 nan 0.000 0.491 101 V N 1.618 121.242 119.914 -0.484 0.000 3.490 101 V HA 0.217 4.335 4.120 -0.003 0.000 0.315 101 V C 0.559 176.502 176.094 -0.253 0.000 1.284 101 V CA -0.583 61.474 62.300 -0.405 0.000 1.233 101 V CB -0.826 30.635 31.823 -0.603 0.000 1.101 101 V HN 0.286 nan 8.190 nan 0.000 0.425 102 S N 2.841 118.447 115.700 -0.156 0.000 2.465 102 S HA 0.359 4.828 4.470 -0.003 0.000 0.280 102 S C 0.925 175.511 174.600 -0.023 0.000 1.232 102 S CA 0.292 58.476 58.200 -0.025 0.000 1.066 102 S CB 0.468 63.678 63.200 0.016 0.000 0.929 102 S HN 0.901 nan 8.310 nan 0.000 0.494 103 T N 1.047 115.601 114.554 -0.000 0.000 2.810 103 T HA 0.368 4.716 4.350 -0.003 0.000 0.277 103 T C 1.051 175.867 174.700 0.194 0.000 0.973 103 T CA -0.781 61.387 62.100 0.113 0.000 0.949 103 T CB 0.153 69.130 68.868 0.181 0.000 1.075 103 T HN 0.381 nan 8.240 nan 0.000 0.537 104 F N 2.114 122.182 119.950 0.196 0.000 2.063 104 F HA -0.219 4.306 4.527 -0.004 0.000 0.298 104 F C 2.076 177.990 175.800 0.190 0.000 1.109 104 F CA 2.488 60.630 58.000 0.237 0.000 1.212 104 F CB -0.612 38.612 39.000 0.373 0.000 0.973 104 F HN 0.748 nan 8.300 nan 0.000 0.480 105 D N 0.072 120.549 120.400 0.128 0.000 2.363 105 D HA -0.135 4.503 4.640 -0.003 0.000 0.220 105 D C 1.734 178.070 176.300 0.059 0.000 0.994 105 D CA 0.841 54.855 54.000 0.024 0.000 0.890 105 D CB -0.818 40.169 40.800 0.311 0.000 0.906 105 D HN 0.502 nan 8.370 nan 0.000 0.530 106 I N 0.309 120.858 120.570 -0.036 0.000 3.810 106 I HA 0.163 4.331 4.170 -0.003 0.000 0.322 106 I C 1.297 177.325 176.117 -0.150 0.000 1.288 106 I CA 0.179 61.336 61.300 -0.238 0.000 1.143 106 I CB -0.109 37.621 38.000 -0.450 0.000 1.012 106 I HN 0.112 nan 8.210 nan 0.000 0.423 107 G N 2.375 111.107 108.800 -0.112 0.000 2.179 107 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.257 107 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.257 107 G C 0.559 175.444 174.900 -0.026 0.000 1.010 107 G CA 0.044 45.104 45.100 -0.066 0.000 0.736 107 G HN 0.524 nan 8.290 nan 0.000 0.513 108 R N 0.529 121.022 120.500 -0.010 0.000 2.566 108 R HA 0.181 4.520 4.340 -0.003 0.000 0.273 108 R C -0.963 175.364 176.300 0.045 0.000 0.981 108 R CA 0.813 56.926 56.100 0.022 0.000 1.091 108 R CB 0.289 30.622 30.300 0.055 0.000 0.924 108 R HN 0.150 nan 8.270 nan 0.000 0.411 109 D N 5.137 125.556 120.400 0.032 0.000 2.378 109 D HA 0.018 4.657 4.640 -0.003 0.000 0.265 109 D C 0.739 177.061 176.300 0.035 0.000 1.229 109 D CA -0.338 53.688 54.000 0.042 0.000 0.914 109 D CB 1.498 42.312 40.800 0.025 0.000 1.140 109 D HN 0.383 nan 8.370 nan 0.000 0.516 110 V N 3.344 123.287 119.914 0.048 0.000 2.546 110 V HA -0.223 3.896 4.120 -0.003 0.000 0.254 110 V C 1.820 177.928 176.094 0.024 0.000 1.076 110 V CA 2.339 64.659 62.300 0.033 0.000 1.087 110 V CB -0.071 31.774 31.823 0.036 0.000 0.674 110 V HN 0.476 nan 8.190 nan 0.000 0.470 111 S N -0.187 115.530 115.700 0.028 0.000 2.383 111 S HA -0.147 4.322 4.470 -0.003 0.000 0.227 111 S C 1.689 176.297 174.600 0.014 0.000 1.026 111 S CA 1.709 59.922 58.200 0.021 0.000 0.981 111 S CB -0.339 62.877 63.200 0.026 0.000 0.818 111 S HN 0.573 nan 8.310 nan 0.000 0.472 112 L N 1.468 122.698 121.223 0.012 0.000 2.027 112 L HA 0.016 4.355 4.340 -0.003 0.000 0.206 112 L C 1.845 178.717 176.870 0.004 0.000 1.074 112 L CA 1.496 56.338 54.840 0.002 0.000 0.745 112 L CB -0.708 41.346 42.059 -0.008 0.000 0.898 112 L HN 0.134 nan 8.230 nan 0.000 0.433 113 L N 0.234 121.463 121.223 0.010 0.000 2.013 113 L HA -0.193 4.145 4.340 -0.003 0.000 0.212 113 L C 2.736 179.612 176.870 0.011 0.000 1.073 113 L CA 2.136 56.984 54.840 0.014 0.000 0.753 113 L CB -1.665 40.402 42.059 0.014 0.000 0.890 113 L HN 0.383 nan 8.230 nan 0.000 0.432 114 A N -0.927 121.899 122.820 0.009 0.000 1.877 114 A HA -0.271 4.048 4.320 -0.003 0.000 0.216 114 A C 2.362 179.947 177.584 0.002 0.000 1.186 114 A CA 1.824 53.865 52.037 0.007 0.000 0.620 114 A CB -0.637 18.366 19.000 0.006 0.000 0.822 114 A HN 0.526 nan 8.150 nan 0.000 0.443 115 E N 0.175 120.374 120.200 -0.001 0.000 2.051 115 E HA -0.167 4.182 4.350 -0.003 0.000 0.192 115 E C 1.924 178.515 176.600 -0.016 0.000 0.991 115 E CA 2.137 58.533 56.400 -0.007 0.000 0.799 115 E CB -0.231 29.465 29.700 -0.006 0.000 0.748 115 E HN 0.550 nan 8.360 nan 0.000 0.449 116 V N -1.230 118.673 119.914 -0.018 0.000 2.719 116 V HA -0.079 4.040 4.120 -0.003 0.000 0.252 116 V C 2.323 178.399 176.094 -0.029 0.000 1.065 116 V CA 1.634 63.914 62.300 -0.033 0.000 1.086 116 V CB -0.280 31.518 31.823 -0.042 0.000 0.700 116 V HN 0.223 nan 8.190 nan 0.000 0.467 117 S N 0.804 116.497 115.700 -0.012 0.000 2.356 117 S HA -0.207 4.262 4.470 -0.003 0.000 0.223 117 S C 2.243 176.829 174.600 -0.023 0.000 1.032 117 S CA 1.982 60.177 58.200 -0.009 0.000 1.005 117 S CB -0.334 62.875 63.200 0.015 0.000 0.867 117 S HN 0.694 nan 8.310 nan 0.000 0.449 118 R N 0.667 121.157 120.500 -0.016 0.000 2.073 118 R HA 0.038 4.376 4.340 -0.003 0.000 0.234 118 R C 2.717 178.998 176.300 -0.030 0.000 1.134 118 R CA 1.367 57.455 56.100 -0.019 0.000 0.952 118 R CB -0.676 29.618 30.300 -0.011 0.000 0.850 118 R HN 0.492 nan 8.270 nan 0.000 0.433 119 A N 0.984 123.785 122.820 -0.032 0.000 1.933 119 A HA -0.083 4.236 4.320 -0.003 0.000 0.218 119 A C 2.180 179.734 177.584 -0.050 0.000 1.175 119 A CA 1.781 53.795 52.037 -0.039 0.000 0.628 119 A CB -0.452 18.524 19.000 -0.041 0.000 0.814 119 A HN 0.413 nan 8.150 nan 0.000 0.444 120 A N -1.678 121.107 122.820 -0.058 0.000 2.238 120 A HA 0.328 4.647 4.320 -0.003 0.000 0.210 120 A C 0.741 178.281 177.584 -0.074 0.000 1.179 120 A CA 1.031 53.026 52.037 -0.069 0.000 0.827 120 A CB -0.202 18.752 19.000 -0.078 0.000 0.856 120 A HN 0.553 nan 8.150 nan 0.000 0.488 121 D N -0.972 119.383 120.400 -0.075 0.000 2.697 121 D HA -0.127 4.511 4.640 -0.003 0.000 0.238 121 D C -0.835 175.369 176.300 -0.161 0.000 1.152 121 D CA 0.889 54.825 54.000 -0.106 0.000 0.666 121 D CB -1.519 39.224 40.800 -0.095 0.000 1.037 121 D HN 0.202 nan 8.370 nan 0.000 0.423 122 V N 2.863 122.693 119.914 -0.141 0.000 2.577 122 V HA 0.311 4.430 4.120 -0.003 0.000 0.303 122 V C 0.289 176.326 176.094 -0.095 0.000 1.042 122 V CA -0.975 61.234 62.300 -0.152 0.000 0.872 122 V CB 1.953 33.734 31.823 -0.070 0.000 0.998 122 V HN 0.250 nan 8.190 nan 0.000 0.423 123 H N 4.904 123.972 119.070 -0.002 0.000 2.848 123 H HA 0.459 5.013 4.556 -0.003 0.000 0.341 123 H C -0.403 174.926 175.328 0.001 0.000 1.060 123 H CA 0.313 56.360 56.048 -0.000 0.000 1.444 123 H CB 1.031 30.796 29.762 0.004 0.000 1.446 123 H HN 0.436 nan 8.280 nan 0.000 0.583 124 I N 3.033 123.680 120.570 0.127 0.000 2.466 124 I HA 0.127 4.295 4.170 -0.003 0.000 0.289 124 I C -0.265 175.871 176.117 0.031 0.000 1.026 124 I CA -0.862 60.476 61.300 0.063 0.000 1.078 124 I CB 2.201 40.225 38.000 0.040 0.000 1.249 124 I HN 0.134 nan 8.210 nan 0.000 0.429 125 V N 5.504 125.423 119.914 0.009 0.000 2.383 125 V HA 0.529 4.648 4.120 -0.003 0.000 0.275 125 V C 0.643 176.713 176.094 -0.039 0.000 1.036 125 V CA -0.430 61.858 62.300 -0.021 0.000 0.889 125 V CB 1.358 33.165 31.823 -0.027 0.000 0.985 125 V HN 0.845 nan 8.190 nan 0.000 0.459 126 A N 4.480 127.274 122.820 -0.042 0.000 2.302 126 A HA 0.881 5.199 4.320 -0.003 0.000 0.285 126 A C 0.264 177.806 177.584 -0.070 0.000 1.105 126 A CA 0.018 52.027 52.037 -0.047 0.000 0.816 126 A CB 0.861 19.844 19.000 -0.029 0.000 1.067 126 A HN 1.249 nan 8.150 nan 0.000 0.489 127 A N 0.406 123.182 122.820 -0.074 0.000 2.356 127 A HA 0.793 5.111 4.320 -0.003 0.000 0.323 127 A C 0.137 177.667 177.584 -0.091 0.000 1.119 127 A CA 0.030 52.008 52.037 -0.099 0.000 0.790 127 A CB 1.376 20.306 19.000 -0.116 0.000 1.273 127 A HN 1.146 nan 8.150 nan 0.000 0.452 128 T N -0.715 113.744 114.554 -0.159 0.000 2.768 128 T HA 0.799 5.147 4.350 -0.003 0.000 0.268 128 T C 0.450 174.953 174.700 -0.329 0.000 0.969 128 T CA 0.917 62.894 62.100 -0.204 0.000 1.008 128 T CB 0.968 69.665 68.868 -0.286 0.000 1.371 128 T HN 2.688 nan 8.240 nan 0.000 0.587 129 G N -0.277 108.157 108.800 -0.610 0.000 2.549 129 G HA2 0.089 4.048 3.960 -0.003 0.000 0.404 129 G HA3 0.089 4.048 3.960 -0.003 0.000 0.404 129 G C -1.762 173.129 174.900 -0.014 0.000 1.292 129 G CA -0.360 44.224 45.100 -0.859 0.000 0.935 129 G HN 0.894 nan 8.290 nan 0.000 0.512 130 L N -1.166 120.134 121.223 0.127 0.000 2.455 130 L HA 0.606 4.944 4.340 -0.003 0.000 0.264 130 L C 0.035 177.059 176.870 0.257 0.000 0.968 130 L CA -0.726 54.326 54.840 0.353 0.000 0.827 130 L CB 2.199 44.569 42.059 0.519 0.000 1.317 130 L HN 0.864 nan 8.230 nan 0.000 0.407 131 W N 2.317 123.644 121.300 0.045 0.000 1.945 131 W HA 0.358 5.016 4.660 -0.002 0.000 0.606 131 W C 0.642 177.067 176.519 -0.155 0.000 1.803 131 W CA 0.043 57.300 57.345 -0.146 0.000 1.990 131 W CB 0.125 29.567 29.460 -0.030 0.000 2.848 131 W HN 0.309 nan 8.180 nan 0.000 0.771 132 F N 0.723 120.355 119.950 -0.531 0.000 2.811 132 F HA 0.064 4.589 4.527 -0.003 0.000 0.301 132 F C 1.118 176.762 175.800 -0.260 0.000 1.151 132 F CA 0.506 58.177 58.000 -0.550 0.000 1.412 132 F CB -0.115 38.286 39.000 -0.999 0.000 1.113 132 F HN 0.011 nan 8.300 nan 0.000 0.579 133 D N 0.694 121.194 120.400 0.166 0.000 3.008 133 D HA 0.141 4.779 4.640 -0.003 0.000 0.312 133 D C -2.562 173.869 176.300 0.218 0.000 1.361 133 D CA -2.258 51.860 54.000 0.196 0.000 0.858 133 D CB 0.179 41.161 40.800 0.304 0.000 1.098 133 D HN -0.034 nan 8.370 nan 0.000 0.482 134 P HA 0.205 nan 4.420 nan 0.000 0.271 134 P C -2.579 174.778 177.300 0.095 0.000 1.216 134 P CA -0.997 62.234 63.100 0.218 0.000 0.771 134 P CB 1.231 33.064 31.700 0.221 0.000 0.864 135 P HA 0.192 nan 4.420 nan 0.000 0.279 135 P C 1.350 178.642 177.300 -0.013 0.000 1.282 135 P CA -0.486 62.658 63.100 0.074 0.000 0.788 135 P CB 1.145 32.929 31.700 0.140 0.000 1.139 136 L N -0.227 120.981 121.223 -0.026 0.000 2.081 136 L HA -0.190 4.148 4.340 -0.003 0.000 0.212 136 L C 2.480 179.304 176.870 -0.076 0.000 1.080 136 L CA 1.790 56.589 54.840 -0.067 0.000 0.754 136 L CB -0.883 41.152 42.059 -0.040 0.000 0.893 136 L HN 0.369 nan 8.230 nan 0.000 0.433 137 S N -1.128 114.547 115.700 -0.041 0.000 2.474 137 S HA -0.044 4.425 4.470 -0.003 0.000 0.235 137 S C 1.852 176.389 174.600 -0.104 0.000 0.997 137 S CA 0.887 59.048 58.200 -0.065 0.000 0.949 137 S CB 0.047 63.216 63.200 -0.052 0.000 0.766 137 S HN 0.293 nan 8.310 nan 0.000 0.517 138 M N 0.608 120.152 119.600 -0.093 0.000 2.557 138 M HA 0.206 4.684 4.480 -0.003 0.000 0.262 138 M C 1.919 178.104 176.300 -0.192 0.000 1.168 138 M CA 0.815 56.068 55.300 -0.078 0.000 1.194 138 M CB -0.892 31.736 32.600 0.046 0.000 1.311 138 M HN 0.169 nan 8.290 nan 0.000 0.489 139 R N 0.560 120.764 120.500 -0.494 0.000 2.159 139 R HA -0.058 4.280 4.340 -0.003 0.000 0.237 139 R C 1.716 177.728 176.300 -0.480 0.000 1.131 139 R CA 0.990 56.478 56.100 -1.020 0.000 0.982 139 R CB -0.423 29.477 30.300 -0.666 0.000 0.868 139 R HN 0.356 nan 8.270 nan 0.000 0.453 140 L N 0.636 121.738 121.223 -0.201 0.000 2.611 140 L HA 0.102 4.440 4.340 -0.003 0.000 0.229 140 L C 0.479 177.351 176.870 0.002 0.000 1.137 140 L CA -0.071 54.727 54.840 -0.071 0.000 0.901 140 L CB -0.085 41.936 42.059 -0.063 0.000 1.098 140 L HN -0.019 nan 8.230 nan 0.000 0.456 141 R N 0.836 121.368 120.500 0.053 0.000 2.500 141 R HA 0.286 4.625 4.340 -0.003 0.000 0.275 141 R C 0.481 176.852 176.300 0.119 0.000 1.051 141 R CA -0.093 56.049 56.100 0.071 0.000 1.088 141 R CB 1.325 31.655 30.300 0.050 0.000 1.063 141 R HN 0.085 nan 8.270 nan 0.000 0.511 142 S N -0.401 115.329 115.700 0.050 0.000 2.645 142 S HA 0.063 4.531 4.470 -0.003 0.000 0.266 142 S C 1.270 175.873 174.600 0.005 0.000 1.258 142 S CA -0.686 57.536 58.200 0.037 0.000 0.990 142 S CB 1.132 64.340 63.200 0.013 0.000 0.967 142 S HN 0.404 nan 8.310 nan 0.000 0.556 143 V N 1.013 120.922 119.914 -0.008 0.000 2.407 143 V HA -0.140 3.978 4.120 -0.003 0.000 0.248 143 V C 2.243 178.303 176.094 -0.056 0.000 1.055 143 V CA 2.436 64.712 62.300 -0.040 0.000 1.049 143 V CB -1.173 30.638 31.823 -0.019 0.000 0.662 143 V HN 0.938 nan 8.190 nan 0.000 0.455 144 E N 0.217 120.396 120.200 -0.034 0.000 2.051 144 E HA -0.205 4.143 4.350 -0.003 0.000 0.192 144 E C 2.173 178.740 176.600 -0.055 0.000 0.991 144 E CA 1.878 58.257 56.400 -0.036 0.000 0.799 144 E CB -0.238 29.450 29.700 -0.020 0.000 0.748 144 E HN 0.736 nan 8.360 nan 0.000 0.449 145 E N 0.379 120.549 120.200 -0.050 0.000 2.031 145 E HA -0.172 4.176 4.350 -0.003 0.000 0.193 145 E C 2.168 178.706 176.600 -0.104 0.000 0.994 145 E CA 0.912 57.278 56.400 -0.056 0.000 0.800 145 E CB -0.187 29.488 29.700 -0.041 0.000 0.752 145 E HN 0.200 nan 8.360 nan 0.000 0.447 146 L N 0.794 121.920 121.223 -0.161 0.000 2.043 146 L HA -0.225 4.114 4.340 -0.003 0.000 0.212 146 L C 2.607 179.117 176.870 -0.600 0.000 1.075 146 L CA 1.365 55.972 54.840 -0.389 0.000 0.752 146 L CB -0.804 41.004 42.059 -0.419 0.000 0.891 146 L HN 0.212 nan 8.230 nan 0.000 0.432 147 T N -1.221 113.137 114.554 -0.326 0.000 2.720 147 T HA -0.208 4.140 4.350 -0.003 0.000 0.268 147 T C 1.926 176.561 174.700 -0.109 0.000 1.037 147 T CA 1.116 63.104 62.100 -0.188 0.000 1.144 147 T CB -0.142 68.688 68.868 -0.063 0.000 0.864 147 T HN 0.291 nan 8.240 nan 0.000 0.444 148 Q N 0.099 119.852 119.800 -0.078 0.000 2.124 148 Q HA 0.028 4.366 4.340 -0.003 0.000 0.202 148 Q C 1.996 178.012 176.000 0.026 0.000 0.977 148 Q CA 1.112 56.903 55.803 -0.020 0.000 0.850 148 Q CB -0.647 28.083 28.738 -0.014 0.000 0.901 148 Q HN 0.659 nan 8.270 nan 0.000 0.429 149 F N 0.142 120.002 119.950 -0.150 0.000 2.113 149 F HA -0.209 4.317 4.527 -0.001 0.000 0.297 149 F C 1.649 177.512 175.800 0.106 0.000 1.103 149 F CA 0.858 58.814 58.000 -0.075 0.000 1.248 149 F CB -0.017 38.897 39.000 -0.143 0.000 0.999 149 F HN -0.077 nan 8.300 nan 0.000 0.475 150 F N 0.983 120.815 119.950 -0.196 0.000 2.134 150 F HA -0.153 4.373 4.527 -0.003 0.000 0.299 150 F C 2.188 177.860 175.800 -0.213 0.000 1.097 150 F CA 0.952 58.780 58.000 -0.287 0.000 1.264 150 F CB -1.528 37.409 39.000 -0.105 0.000 1.001 150 F HN 0.017 nan 8.300 nan 0.000 0.479 151 L N -0.516 120.746 121.223 0.065 0.000 2.141 151 L HA -0.162 4.176 4.340 -0.003 0.000 0.209 151 L C 2.708 179.578 176.870 0.001 0.000 1.094 151 L CA 1.031 55.885 54.840 0.023 0.000 0.763 151 L CB -0.550 41.520 42.059 0.019 0.000 0.908 151 L HN 0.062 nan 8.230 nan 0.000 0.437 152 R N 0.724 121.212 120.500 -0.019 0.000 2.073 152 R HA -0.183 4.155 4.340 -0.003 0.000 0.234 152 R C 2.000 178.318 176.300 0.029 0.000 1.134 152 R CA 1.736 57.848 56.100 0.019 0.000 0.952 152 R CB -0.146 30.170 30.300 0.027 0.000 0.850 152 R HN 0.427 nan 8.270 nan 0.000 0.433 153 E N 0.038 120.165 120.200 -0.121 0.000 2.204 153 E HA -0.166 4.182 4.350 -0.003 0.000 0.194 153 E C 2.051 178.613 176.600 -0.063 0.000 0.989 153 E CA 1.195 57.527 56.400 -0.114 0.000 0.824 153 E CB -0.021 29.512 29.700 -0.277 0.000 0.756 153 E HN 0.469 nan 8.360 nan 0.000 0.477 154 I N 0.657 121.192 120.570 -0.058 0.000 2.400 154 I HA -0.219 3.949 4.170 -0.003 0.000 0.248 154 I C 2.312 178.417 176.117 -0.020 0.000 1.109 154 I CA 1.007 62.278 61.300 -0.049 0.000 1.425 154 I CB 0.033 38.001 38.000 -0.053 0.000 1.094 154 I HN 0.023 nan 8.210 nan 0.000 0.425 155 Q N -0.767 119.042 119.800 0.016 0.000 2.178 155 Q HA -0.103 4.235 4.340 -0.003 0.000 0.195 155 Q C 1.964 178.016 176.000 0.086 0.000 0.960 155 Q CA 1.083 56.910 55.803 0.039 0.000 0.843 155 Q CB -0.139 28.626 28.738 0.045 0.000 0.927 155 Q HN 0.426 nan 8.270 nan 0.000 0.487 156 Y N 0.410 120.695 120.300 -0.024 0.000 2.269 156 Y HA 0.216 4.764 4.550 -0.003 0.000 0.294 156 Y C 0.692 176.585 175.900 -0.012 0.000 1.120 156 Y CA 1.528 59.621 58.100 -0.013 0.000 1.159 156 Y CB 0.442 38.900 38.460 -0.003 0.000 1.024 156 Y HN 0.122 nan 8.280 nan 0.000 0.532 157 G N 0.053 108.880 108.800 0.045 0.000 2.362 157 G HA2 -0.019 3.939 3.960 -0.003 0.000 0.656 157 G HA3 -0.019 3.939 3.960 -0.003 0.000 0.656 157 G C -1.510 173.411 174.900 0.036 0.000 1.376 157 G CA -0.558 44.504 45.100 -0.063 0.000 0.971 157 G HN 0.216 nan 8.290 nan 0.000 0.636 158 I N 2.037 122.617 120.570 0.017 0.000 2.496 158 I HA 0.322 4.490 4.170 -0.003 0.000 0.285 158 I C 1.218 177.400 176.117 0.108 0.000 1.080 158 I CA 0.498 61.844 61.300 0.076 0.000 1.404 158 I CB 0.717 38.755 38.000 0.064 0.000 1.403 158 I HN 0.964 nan 8.210 nan 0.000 0.539 159 E N 3.525 123.832 120.200 0.179 0.000 3.333 159 E HA -0.328 4.020 4.350 -0.003 0.000 0.342 159 E C 0.018 176.717 176.600 0.164 0.000 1.501 159 E CA 1.776 58.283 56.400 0.178 0.000 1.770 159 E CB -0.439 29.349 29.700 0.146 0.000 1.817 159 E HN 0.937 nan 8.360 nan 0.000 0.485 160 D N -0.061 120.404 120.400 0.109 0.000 2.463 160 D HA 0.048 4.686 4.640 -0.003 0.000 0.224 160 D C 1.022 177.314 176.300 -0.014 0.000 1.174 160 D CA 0.863 54.904 54.000 0.070 0.000 0.829 160 D CB -0.179 40.674 40.800 0.087 0.000 0.993 160 D HN 0.415 nan 8.370 nan 0.000 0.497 161 T N -4.041 110.500 114.554 -0.023 0.000 3.043 161 T HA 0.255 4.603 4.350 -0.003 0.000 0.263 161 T C 1.889 176.532 174.700 -0.094 0.000 1.094 161 T CA 0.727 62.803 62.100 -0.041 0.000 1.127 161 T CB -0.310 68.551 68.868 -0.012 0.000 0.905 161 T HN 0.370 nan 8.240 nan 0.000 0.490 162 G N 1.372 110.068 108.800 -0.172 0.000 2.184 162 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.264 162 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.264 162 G C 0.070 174.893 174.900 -0.128 0.000 0.975 162 G CA 0.154 45.127 45.100 -0.212 0.000 0.642 162 G HN 0.662 nan 8.290 nan 0.000 0.536 163 I N 1.714 122.234 120.570 -0.084 0.000 2.363 163 I HA 0.252 4.421 4.170 -0.003 0.000 0.292 163 I C 1.048 177.133 176.117 -0.053 0.000 1.075 163 I CA -0.398 60.870 61.300 -0.053 0.000 1.333 163 I CB 0.478 38.462 38.000 -0.027 0.000 1.415 163 I HN 0.070 nan 8.210 nan 0.000 0.502 164 R N 5.107 125.573 120.500 -0.057 0.000 2.357 164 R HA 0.560 4.899 4.340 -0.003 0.000 0.296 164 R C 0.044 176.311 176.300 -0.056 0.000 1.052 164 R CA -0.611 55.456 56.100 -0.055 0.000 0.988 164 R CB 1.103 31.369 30.300 -0.056 0.000 1.025 164 R HN 0.690 nan 8.270 nan 0.000 0.469 165 A N 1.567 124.349 122.820 -0.064 0.000 2.477 165 A HA 0.293 4.611 4.320 -0.003 0.000 0.246 165 A C 1.080 178.610 177.584 -0.090 0.000 1.078 165 A CA 0.085 52.074 52.037 -0.079 0.000 0.770 165 A CB 0.383 19.321 19.000 -0.103 0.000 1.011 165 A HN 0.946 nan 8.150 nan 0.000 0.494 166 G N 0.750 109.493 108.800 -0.095 0.000 3.277 166 G HA2 0.457 4.415 3.960 -0.003 0.000 0.243 166 G HA3 0.457 4.415 3.960 -0.003 0.000 0.243 166 G C 0.008 174.823 174.900 -0.142 0.000 1.107 166 G CA 0.315 45.350 45.100 -0.108 0.000 0.771 166 G HN 0.744 nan 8.290 nan 0.000 0.544 167 I N -0.376 120.106 120.570 -0.146 0.000 2.882 167 I HA 0.471 4.639 4.170 -0.003 0.000 0.298 167 I C -1.409 174.600 176.117 -0.181 0.000 1.462 167 I CA -1.071 60.125 61.300 -0.173 0.000 1.000 167 I CB 2.317 40.238 38.000 -0.131 0.000 1.340 167 I HN -0.118 nan 8.210 nan 0.000 0.462 171 A N 0.367 123.151 122.820 -0.060 0.000 2.590 171 A HA 1.014 5.332 4.320 -0.003 0.000 0.294 171 A C -0.512 176.947 177.584 -0.209 0.000 1.046 171 A CA 0.071 51.995 52.037 -0.189 0.000 0.684 171 A CB 1.371 19.913 19.000 -0.762 0.000 1.279 171 A HN 2.761 nan 8.150 nan 0.000 0.415 172 T N -1.586 113.043 114.554 0.124 0.000 2.868 172 T HA 0.787 5.135 4.350 -0.003 0.000 0.306 172 T C -0.576 174.492 174.700 0.615 0.000 1.224 172 T CA -0.001 62.291 62.100 0.319 0.000 1.012 172 T CB 1.685 70.649 68.868 0.159 0.000 1.221 172 T HN 1.673 nan 8.240 nan 0.000 0.499 173 T N -0.717 114.100 114.554 0.439 0.000 3.317 173 T HA 0.716 5.065 4.350 -0.003 0.000 0.361 173 T C 0.724 175.479 174.700 0.091 0.000 1.499 173 T CA -0.124 62.091 62.100 0.191 0.000 1.529 173 T CB -0.022 68.734 68.868 -0.186 0.000 0.997 173 T HN 1.994 nan 8.240 nan 0.000 0.624 174 G N 1.876 110.731 108.800 0.092 0.000 2.500 174 G HA2 -0.096 3.862 3.960 -0.003 0.000 0.209 174 G HA3 -0.096 3.862 3.960 -0.003 0.000 0.209 174 G C -0.590 174.335 174.900 0.043 0.000 1.283 174 G CA -0.703 44.420 45.100 0.038 0.000 0.960 174 G HN 0.794 nan 8.290 nan 0.000 0.528 175 K N 0.730 121.142 120.400 0.020 0.000 2.524 175 K HA 0.478 4.796 4.320 -0.003 0.000 0.279 175 K C 0.902 177.521 176.600 0.032 0.000 0.993 175 K CA 0.392 56.688 56.287 0.015 0.000 1.030 175 K CB 0.199 32.703 32.500 0.006 0.000 0.891 175 K HN 1.582 nan 8.250 nan 0.000 0.488 176 A N 3.801 126.633 122.820 0.020 0.000 2.520 176 A HA 0.088 4.407 4.320 -0.003 0.000 0.245 176 A C 0.421 178.029 177.584 0.039 0.000 1.072 176 A CA 0.143 52.196 52.037 0.027 0.000 0.761 176 A CB -0.161 18.830 19.000 -0.015 0.000 1.004 176 A HN 0.884 nan 8.150 nan 0.000 0.499 177 T N 1.054 115.649 114.554 0.069 0.000 2.766 177 T HA 0.342 4.690 4.350 -0.003 0.000 0.295 177 T C -1.808 172.939 174.700 0.079 0.000 1.024 177 T CA -1.026 61.124 62.100 0.082 0.000 1.018 177 T CB 0.357 69.300 68.868 0.124 0.000 1.002 177 T HN 0.328 nan 8.240 nan 0.000 0.532 178 P HA -0.038 nan 4.420 nan 0.000 0.215 178 P C 1.210 178.581 177.300 0.118 0.000 1.153 178 P CA 0.656 63.807 63.100 0.086 0.000 0.853 178 P CB -0.129 31.624 31.700 0.089 0.000 0.788 179 F N 0.543 120.512 119.950 0.032 0.000 2.134 179 F HA -0.180 4.347 4.527 -0.001 0.000 0.299 179 F C 2.089 177.922 175.800 0.054 0.000 1.097 179 F CA 1.633 59.658 58.000 0.041 0.000 1.264 179 F CB -0.879 38.148 39.000 0.046 0.000 1.001 179 F HN -0.096 nan 8.300 nan 0.000 0.479 180 Q N -0.107 119.662 119.800 -0.053 0.000 2.224 180 Q HA -0.185 4.154 4.340 -0.003 0.000 0.203 180 Q C 2.092 178.009 176.000 -0.138 0.000 0.970 180 Q CA 1.693 57.417 55.803 -0.133 0.000 0.865 180 Q CB -0.202 28.538 28.738 0.004 0.000 0.922 180 Q HN 0.549 nan 8.270 nan 0.000 0.445 181 E N 0.319 120.466 120.200 -0.088 0.000 2.106 181 E HA -0.155 4.193 4.350 -0.003 0.000 0.192 181 E C 1.963 178.512 176.600 -0.085 0.000 0.984 181 E CA 0.735 57.091 56.400 -0.073 0.000 0.806 181 E CB -0.005 29.673 29.700 -0.037 0.000 0.750 181 E HN 0.353 nan 8.360 nan 0.000 0.458 182 L N 0.552 121.692 121.223 -0.137 0.000 2.046 182 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 182 L C 2.510 179.283 176.870 -0.163 0.000 1.077 182 L CA 0.819 55.573 54.840 -0.144 0.000 0.747 182 L CB -0.538 41.415 42.059 -0.177 0.000 0.896 182 L HN 0.070 nan 8.230 nan 0.000 0.432 183 V N 0.303 120.037 119.914 -0.300 0.000 2.343 183 V HA -0.290 3.828 4.120 -0.003 0.000 0.247 183 V C 2.463 178.636 176.094 0.132 0.000 1.051 183 V CA 1.615 63.860 62.300 -0.092 0.000 1.036 183 V CB -0.387 31.336 31.823 -0.166 0.000 0.654 183 V HN 0.343 nan 8.190 nan 0.000 0.451 184 L N -0.562 120.705 121.223 0.074 0.000 2.017 184 L HA -0.210 4.128 4.340 -0.003 0.000 0.208 184 L C 2.601 179.659 176.870 0.314 0.000 1.073 184 L CA 1.811 56.779 54.840 0.214 0.000 0.745 184 L CB -0.653 41.373 42.059 -0.055 0.000 0.894 184 L HN 0.285 nan 8.230 nan 0.000 0.432 185 K N 0.089 120.584 120.400 0.158 0.000 2.057 185 K HA -0.113 4.206 4.320 -0.003 0.000 0.206 185 K C 2.245 178.938 176.600 0.155 0.000 1.050 185 K CA 1.303 57.681 56.287 0.152 0.000 0.935 185 K CB -0.269 32.273 32.500 0.070 0.000 0.715 185 K HN 0.268 nan 8.250 nan 0.000 0.439 186 A N 1.499 124.404 122.820 0.143 0.000 1.933 186 A HA -0.108 4.210 4.320 -0.003 0.000 0.218 186 A C 2.349 180.125 177.584 0.320 0.000 1.175 186 A CA 1.794 53.916 52.037 0.142 0.000 0.628 186 A CB -0.619 18.369 19.000 -0.020 0.000 0.814 186 A HN 0.332 nan 8.150 nan 0.000 0.444 187 A N -0.194 122.861 122.820 0.392 0.000 1.898 187 A HA 0.213 4.531 4.320 -0.003 0.000 0.216 187 A C 2.471 180.110 177.584 0.092 0.000 1.181 187 A CA 1.882 54.066 52.037 0.245 0.000 0.620 187 A CB -0.902 18.191 19.000 0.154 0.000 0.819 187 A HN 1.006 nan 8.150 nan 0.000 0.442 188 A N -0.189 122.708 122.820 0.129 0.000 1.930 188 A HA -0.111 4.207 4.320 -0.003 0.000 0.217 188 A C 2.225 179.834 177.584 0.042 0.000 1.175 188 A CA 1.398 53.461 52.037 0.043 0.000 0.627 188 A CB -0.388 18.722 19.000 0.183 0.000 0.815 188 A HN 0.548 nan 8.150 nan 0.000 0.443 189 R N -0.494 120.054 120.500 0.079 0.000 2.092 189 R HA 0.009 4.347 4.340 -0.003 0.000 0.231 189 R C 2.419 178.744 176.300 0.041 0.000 1.119 189 R CA 1.111 57.242 56.100 0.053 0.000 0.970 189 R CB -0.393 29.939 30.300 0.053 0.000 0.864 189 R HN 0.484 nan 8.270 nan 0.000 0.440 190 A N 0.250 123.114 122.820 0.074 0.000 1.930 190 A HA -0.141 4.178 4.320 -0.003 0.000 0.217 190 A C 2.154 179.736 177.584 -0.004 0.000 1.175 190 A CA 1.647 53.720 52.037 0.061 0.000 0.627 190 A CB -0.454 18.639 19.000 0.154 0.000 0.815 190 A HN 0.285 nan 8.150 nan 0.000 0.443 191 S N -0.554 115.125 115.700 -0.035 0.000 2.368 191 S HA -0.043 4.425 4.470 -0.003 0.000 0.224 191 S C 1.926 176.483 174.600 -0.072 0.000 1.029 191 S CA 1.194 59.340 58.200 -0.089 0.000 0.988 191 S CB -0.437 62.675 63.200 -0.146 0.000 0.838 191 S HN 0.497 nan 8.310 nan 0.000 0.462 192 L N 0.888 122.084 121.223 -0.045 0.000 2.046 192 L HA -0.045 4.294 4.340 -0.003 0.000 0.208 192 L C 2.879 179.732 176.870 -0.028 0.000 1.077 192 L CA 1.294 56.114 54.840 -0.034 0.000 0.747 192 L CB -0.565 41.487 42.059 -0.012 0.000 0.896 192 L HN 0.429 nan 8.230 nan 0.000 0.432 193 A N -0.581 122.228 122.820 -0.020 0.000 1.970 193 A HA -0.137 4.181 4.320 -0.003 0.000 0.216 193 A C 2.288 179.856 177.584 -0.026 0.000 1.170 193 A CA 1.867 53.894 52.037 -0.016 0.000 0.645 193 A CB -0.523 18.474 19.000 -0.005 0.000 0.816 193 A HN 0.497 nan 8.150 nan 0.000 0.447 194 T N -6.054 108.478 114.554 -0.037 0.000 2.990 194 T HA 0.429 4.777 4.350 -0.003 0.000 0.249 194 T C 1.503 176.163 174.700 -0.066 0.000 1.039 194 T CA 1.131 63.203 62.100 -0.047 0.000 1.036 194 T CB 0.435 69.273 68.868 -0.050 0.000 0.994 194 T HN 1.617 nan 8.240 nan 0.000 0.489 195 G N 0.995 109.747 108.800 -0.080 0.000 2.217 195 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.246 195 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.246 195 G C 0.135 174.948 174.900 -0.145 0.000 0.990 195 G CA -0.043 44.996 45.100 -0.100 0.000 0.627 195 G HN 0.704 nan 8.290 nan 0.000 0.522 196 V N 4.142 123.966 119.914 -0.149 0.000 2.655 196 V HA 0.355 4.473 4.120 -0.003 0.000 0.300 196 V C -0.697 175.237 176.094 -0.267 0.000 1.044 196 V CA -0.441 61.740 62.300 -0.199 0.000 1.095 196 V CB 1.188 32.915 31.823 -0.159 0.000 0.952 196 V HN 0.329 nan 8.190 nan 0.000 0.485 197 P HA 0.247 nan 4.420 nan 0.000 0.274 197 P C -0.930 176.156 177.300 -0.356 0.000 1.256 197 P CA -0.181 62.603 63.100 -0.526 0.000 0.795 197 P CB 1.102 32.058 31.700 -1.240 0.000 1.038 198 V N 0.368 120.129 119.914 -0.254 0.000 2.581 198 V HA 0.538 4.656 4.120 -0.003 0.000 0.303 198 V C 0.492 176.620 176.094 0.057 0.000 1.041 198 V CA -0.194 62.006 62.300 -0.168 0.000 0.907 198 V CB 1.578 33.182 31.823 -0.365 0.000 0.994 198 V HN 0.671 nan 8.190 nan 0.000 0.442 199 T N 2.539 117.141 114.554 0.081 0.000 2.893 199 T HA 0.696 5.045 4.350 -0.003 0.000 0.293 199 T C -0.467 174.315 174.700 0.136 0.000 1.027 199 T CA -0.159 62.046 62.100 0.174 0.000 0.988 199 T CB 1.591 70.570 68.868 0.186 0.000 1.043 199 T HN 1.057 nan 8.240 nan 0.000 0.461 200 T N 1.138 115.781 114.554 0.149 0.000 2.908 200 T HA 0.577 4.926 4.350 -0.003 0.000 0.290 200 T C -0.802 173.953 174.700 0.092 0.000 1.034 200 T CA -0.743 61.453 62.100 0.160 0.000 1.010 200 T CB 1.346 70.341 68.868 0.213 0.000 1.068 200 T HN 0.773 nan 8.240 nan 0.000 0.481 201 H N 1.020 120.135 119.070 0.074 0.000 2.473 201 H HA 0.650 5.205 4.556 -0.002 0.000 0.327 201 H C 0.003 175.450 175.328 0.198 0.000 1.105 201 H CA -0.142 55.968 56.048 0.103 0.000 1.280 201 H CB 1.159 31.166 29.762 0.407 0.000 1.450 201 H HN 1.027 nan 8.280 nan 0.000 0.492 202 T N 1.662 116.208 114.554 -0.013 0.000 2.901 202 T HA 0.643 4.992 4.350 -0.003 0.000 0.293 202 T C -0.430 174.330 174.700 0.101 0.000 1.084 202 T CA -0.823 61.368 62.100 0.151 0.000 1.008 202 T CB 1.471 70.403 68.868 0.107 0.000 1.170 202 T HN 0.733 nan 8.240 nan 0.000 0.509 203 A N 0.976 123.890 122.820 0.157 0.000 2.910 203 A HA 0.711 5.029 4.320 -0.003 0.000 0.316 203 A C 1.650 179.251 177.584 0.027 0.000 1.493 203 A CA -0.188 51.904 52.037 0.092 0.000 1.150 203 A CB -0.925 18.122 19.000 0.079 0.000 1.159 203 A HN 1.321 nan 8.150 nan 0.000 0.526 204 A N 1.764 124.602 122.820 0.031 0.000 1.917 204 A HA -0.179 4.139 4.320 -0.003 0.000 0.219 204 A C 2.451 179.964 177.584 -0.119 0.000 1.182 204 A CA 2.417 54.475 52.037 0.034 0.000 0.633 204 A CB -0.808 18.257 19.000 0.109 0.000 0.819 204 A HN 1.511 nan 8.150 nan 0.000 0.448 205 S N -0.850 114.798 115.700 -0.086 0.000 2.469 205 S HA -0.154 4.315 4.470 -0.003 0.000 0.238 205 S C 1.480 175.975 174.600 -0.175 0.000 0.998 205 S CA 1.287 59.412 58.200 -0.124 0.000 0.957 205 S CB -0.349 62.813 63.200 -0.062 0.000 0.764 205 S HN 0.715 nan 8.310 nan 0.000 0.514 206 Q N 0.288 119.993 119.800 -0.158 0.000 2.280 206 Q HA 0.326 4.664 4.340 -0.003 0.000 0.201 206 Q C -0.184 175.683 176.000 -0.221 0.000 0.890 206 Q CA -0.310 55.405 55.803 -0.146 0.000 0.947 206 Q CB 0.130 28.826 28.738 -0.069 0.000 1.081 206 Q HN 0.497 nan 8.270 nan 0.000 0.502 207 R N 0.264 120.505 120.500 -0.432 0.000 3.770 207 R HA -0.198 4.141 4.340 -0.003 0.000 0.305 207 R C -0.165 176.064 176.300 -0.120 0.000 1.184 207 R CA 0.606 56.322 56.100 -0.640 0.000 0.823 207 R CB -1.603 28.379 30.300 -0.529 0.000 1.285 207 R HN 0.302 nan 8.270 nan 0.000 0.499 208 D N -0.131 120.249 120.400 -0.033 0.000 2.203 208 D HA -0.152 4.486 4.640 -0.003 0.000 0.199 208 D C 2.030 178.367 176.300 0.061 0.000 0.997 208 D CA 1.753 55.772 54.000 0.033 0.000 0.863 208 D CB -0.396 40.446 40.800 0.071 0.000 0.928 208 D HN 0.617 nan 8.370 nan 0.000 0.458 209 G N 0.721 109.628 108.800 0.179 0.000 2.503 209 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.221 209 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.221 209 G C 1.493 176.359 174.900 -0.056 0.000 1.131 209 G CA 0.930 46.070 45.100 0.068 0.000 0.756 209 G HN 0.341 nan 8.290 nan 0.000 0.572 210 E N -0.361 119.879 120.200 0.067 0.000 2.051 210 E HA -0.167 4.181 4.350 -0.003 0.000 0.192 210 E C 2.458 179.021 176.600 -0.063 0.000 0.991 210 E CA 1.107 57.502 56.400 -0.008 0.000 0.799 210 E CB -0.195 29.546 29.700 0.069 0.000 0.748 210 E HN 0.619 nan 8.360 nan 0.000 0.449 211 Q N 0.823 120.590 119.800 -0.055 0.000 2.119 211 Q HA -0.211 4.127 4.340 -0.003 0.000 0.201 211 Q C 2.083 177.974 176.000 -0.181 0.000 0.972 211 Q CA 1.229 56.979 55.803 -0.088 0.000 0.847 211 Q CB 0.136 28.835 28.738 -0.066 0.000 0.903 211 Q HN 0.327 nan 8.270 nan 0.000 0.433 212 Q N -0.067 119.593 119.800 -0.234 0.000 2.084 212 Q HA -0.153 4.186 4.340 -0.003 0.000 0.202 212 Q C 2.147 177.821 176.000 -0.543 0.000 0.978 212 Q CA 1.340 56.843 55.803 -0.500 0.000 0.844 212 Q CB -0.231 28.289 28.738 -0.362 0.000 0.898 212 Q HN 0.462 nan 8.270 nan 0.000 0.426 213 A N 1.547 124.203 122.820 -0.273 0.000 1.865 213 A HA -0.189 4.129 4.320 -0.003 0.000 0.217 213 A C 2.391 179.995 177.584 0.033 0.000 1.191 213 A CA 1.829 53.799 52.037 -0.112 0.000 0.623 213 A CB -1.038 17.733 19.000 -0.381 0.000 0.826 213 A HN 0.410 nan 8.150 nan 0.000 0.444 214 A N -0.173 122.622 122.820 -0.042 0.000 1.883 214 A HA -0.150 4.169 4.320 -0.003 0.000 0.217 214 A C 2.146 179.725 177.584 -0.009 0.000 1.186 214 A CA 1.733 53.770 52.037 -0.002 0.000 0.624 214 A CB -0.682 18.305 19.000 -0.022 0.000 0.822 214 A HN 0.529 nan 8.150 nan 0.000 0.444 215 I N -1.767 118.737 120.570 -0.110 0.000 2.315 215 I HA -0.232 3.936 4.170 -0.003 0.000 0.248 215 I C 2.302 178.435 176.117 0.027 0.000 1.117 215 I CA 1.250 62.488 61.300 -0.103 0.000 1.404 215 I CB -0.379 37.485 38.000 -0.228 0.000 1.071 215 I HN 0.376 nan 8.210 nan 0.000 0.419 216 F N 1.022 121.018 119.950 0.075 0.000 2.146 216 F HA -0.171 4.354 4.527 -0.003 0.000 0.298 216 F C 2.483 178.338 175.800 0.091 0.000 1.096 216 F CA 0.820 58.877 58.000 0.095 0.000 1.275 216 F CB -0.223 38.869 39.000 0.154 0.000 1.008 216 F HN 0.050 nan 8.300 nan 0.000 0.480 217 E N -0.002 120.370 120.200 0.287 0.000 2.274 217 E HA -0.146 4.202 4.350 -0.003 0.000 0.194 217 E C 2.096 178.769 176.600 0.121 0.000 0.996 217 E CA 1.208 57.719 56.400 0.185 0.000 0.840 217 E CB -0.139 29.665 29.700 0.174 0.000 0.772 217 E HN 0.323 nan 8.360 nan 0.000 0.491 218 S N 0.524 116.289 115.700 0.108 0.000 2.522 218 S HA -0.018 4.450 4.470 -0.003 0.000 0.227 218 S C 1.524 176.170 174.600 0.076 0.000 0.986 218 S CA 0.436 58.680 58.200 0.073 0.000 0.929 218 S CB 0.178 63.408 63.200 0.050 0.000 0.769 218 S HN 0.087 nan 8.310 nan 0.000 0.529 219 E N 0.727 120.991 120.200 0.106 0.000 2.474 219 E HA 0.228 4.576 4.350 -0.003 0.000 0.195 219 E C 1.267 177.913 176.600 0.075 0.000 1.039 219 E CA 0.514 56.970 56.400 0.094 0.000 0.881 219 E CB 0.323 30.101 29.700 0.131 0.000 0.970 219 E HN 0.695 nan 8.360 nan 0.000 0.486 220 G N 1.768 110.614 108.800 0.077 0.000 2.141 220 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.242 220 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.242 220 G C 0.066 174.991 174.900 0.041 0.000 0.982 220 G CA 0.320 45.451 45.100 0.052 0.000 0.662 220 G HN 0.233 nan 8.290 nan 0.000 0.527 221 L N 1.924 123.185 121.223 0.063 0.000 2.380 221 L HA 0.694 5.032 4.340 -0.003 0.000 0.273 221 L C 0.937 177.807 176.870 0.001 0.000 1.138 221 L CA 0.295 55.146 54.840 0.019 0.000 0.832 221 L CB 1.362 43.426 42.059 0.007 0.000 1.124 221 L HN 0.380 nan 8.230 nan 0.000 0.454 222 S N 5.529 121.199 115.700 -0.049 0.000 2.548 222 S HA 0.356 4.825 4.470 -0.003 0.000 0.277 222 S C -1.628 172.870 174.600 -0.169 0.000 1.315 222 S CA -0.991 57.158 58.200 -0.086 0.000 1.050 222 S CB 0.918 64.071 63.200 -0.078 0.000 0.918 222 S HN 0.638 nan 8.310 nan 0.000 0.497 223 P HA -0.125 nan 4.420 nan 0.000 0.218 223 P C 1.384 178.411 177.300 -0.455 0.000 1.146 223 P CA 1.341 63.958 63.100 -0.807 0.000 0.813 223 P CB -0.032 31.003 31.700 -1.107 0.000 0.778 224 S N -1.837 113.727 115.700 -0.226 0.000 2.555 224 S HA -0.021 4.447 4.470 -0.003 0.000 0.230 224 S C 1.619 176.230 174.600 0.019 0.000 0.978 224 S CA 0.548 58.702 58.200 -0.076 0.000 0.934 224 S CB -0.570 62.599 63.200 -0.052 0.000 0.766 224 S HN 0.035 nan 8.310 nan 0.000 0.533 225 R N 0.722 121.198 120.500 -0.039 0.000 2.362 225 R HA 0.398 4.737 4.340 -0.003 0.000 0.227 225 R C -0.542 175.782 176.300 0.041 0.000 0.905 225 R CA 0.067 56.130 56.100 -0.062 0.000 1.067 225 R CB 0.380 30.593 30.300 -0.144 0.000 1.078 225 R HN 0.353 nan 8.270 nan 0.000 0.516 226 V N 0.358 120.380 119.914 0.181 0.000 2.604 226 V HA 0.289 4.407 4.120 -0.003 0.000 0.305 226 V C -0.412 175.886 176.094 0.340 0.000 1.043 226 V CA -1.233 61.229 62.300 0.269 0.000 0.888 226 V CB 2.509 34.499 31.823 0.278 0.000 0.995 226 V HN 0.103 nan 8.190 nan 0.000 0.429 227 C N 6.780 126.245 119.300 0.275 0.000 2.319 227 C HA 0.617 5.076 4.460 -0.003 0.000 0.323 227 C C -0.341 174.704 174.990 0.091 0.000 1.277 227 C CA -0.595 58.430 59.018 0.011 0.000 1.517 227 C CB -0.240 27.337 27.740 -0.270 0.000 2.206 227 C HN 0.709 nan 8.230 nan 0.000 0.486 228 I N 6.609 127.211 120.570 0.054 0.000 2.291 228 I HA 0.302 4.470 4.170 -0.003 0.000 0.292 228 I C 1.231 177.335 176.117 -0.022 0.000 1.064 228 I CA 0.467 61.785 61.300 0.031 0.000 1.269 228 I CB 0.090 38.064 38.000 -0.044 0.000 1.418 228 I HN 0.905 nan 8.210 nan 0.000 0.485 229 G N 4.714 113.485 108.800 -0.049 0.000 2.580 229 G HA2 0.250 4.208 3.960 -0.003 0.000 0.278 229 G HA3 0.250 4.208 3.960 -0.003 0.000 0.278 229 G C 0.312 175.097 174.900 -0.193 0.000 1.212 229 G CA -0.194 44.799 45.100 -0.179 0.000 0.939 229 G HN 0.781 nan 8.290 nan 0.000 0.513 230 H N -0.951 118.038 119.070 -0.135 0.000 2.776 230 H HA -0.161 4.393 4.556 -0.003 0.000 0.300 230 H C 1.975 177.258 175.328 -0.075 0.000 1.161 230 H CA 0.543 56.490 56.048 -0.168 0.000 1.147 230 H CB -1.784 27.825 29.762 -0.254 0.000 1.366 230 H HN 0.342 nan 8.280 nan 0.000 0.397 231 S N 0.126 115.859 115.700 0.055 0.000 2.447 231 S HA -0.108 4.361 4.470 -0.003 0.000 0.233 231 S C 1.721 176.364 174.600 0.072 0.000 1.006 231 S CA 1.092 59.335 58.200 0.072 0.000 0.957 231 S CB 0.044 63.253 63.200 0.015 0.000 0.773 231 S HN 0.717 nan 8.310 nan 0.000 0.507 232 D N 0.674 121.102 120.400 0.047 0.000 2.363 232 D HA -0.054 4.584 4.640 -0.003 0.000 0.226 232 D C 0.315 176.636 176.300 0.035 0.000 1.020 232 D CA 0.341 54.368 54.000 0.046 0.000 0.892 232 D CB -0.248 40.577 40.800 0.043 0.000 0.900 232 D HN 0.145 nan 8.370 nan 0.000 0.531 233 D N 0.160 120.577 120.400 0.030 0.000 2.363 233 D HA -0.004 4.635 4.640 -0.003 0.000 0.226 233 D C 0.365 176.680 176.300 0.025 0.000 1.020 233 D CA 0.569 54.575 54.000 0.009 0.000 0.892 233 D CB 0.426 41.217 40.800 -0.015 0.000 0.900 233 D HN 0.192 nan 8.370 nan 0.000 0.531 234 T N -1.043 113.542 114.554 0.053 0.000 2.924 234 T HA 0.220 4.569 4.350 -0.003 0.000 0.291 234 T C -0.244 174.493 174.700 0.061 0.000 1.045 234 T CA -0.737 61.393 62.100 0.051 0.000 1.015 234 T CB 1.598 70.509 68.868 0.072 0.000 1.103 234 T HN -0.288 nan 8.240 nan 0.000 0.496 235 D N 1.133 121.562 120.400 0.048 0.000 2.433 235 D HA 0.116 4.754 4.640 -0.003 0.000 0.211 235 D C -0.299 176.038 176.300 0.061 0.000 1.114 235 D CA -0.073 53.956 54.000 0.050 0.000 0.837 235 D CB 0.434 41.253 40.800 0.032 0.000 0.984 235 D HN 0.490 nan 8.370 nan 0.000 0.505 236 D N 1.715 122.163 120.400 0.080 0.000 2.455 236 D HA -0.018 4.620 4.640 -0.003 0.000 0.234 236 D C 1.284 177.670 176.300 0.142 0.000 1.224 236 D CA -0.283 53.777 54.000 0.100 0.000 0.999 236 D CB 0.545 41.398 40.800 0.088 0.000 1.072 236 D HN -0.048 nan 8.370 nan 0.000 0.514 237 L N 2.907 124.186 121.223 0.093 0.000 2.191 237 L HA -0.128 4.210 4.340 -0.003 0.000 0.212 237 L C 2.026 178.937 176.870 0.069 0.000 1.103 237 L CA 1.402 56.288 54.840 0.076 0.000 0.769 237 L CB -0.299 41.797 42.059 0.063 0.000 0.908 237 L HN 0.214 nan 8.230 nan 0.000 0.438 238 S N -1.364 114.387 115.700 0.085 0.000 2.356 238 S HA -0.265 4.203 4.470 -0.003 0.000 0.223 238 S C 1.840 176.492 174.600 0.087 0.000 1.032 238 S CA 1.624 59.870 58.200 0.077 0.000 1.005 238 S CB -0.689 62.557 63.200 0.077 0.000 0.867 238 S HN 0.694 nan 8.310 nan 0.000 0.449 239 Y N 2.286 122.580 120.300 -0.010 0.000 2.145 239 Y HA -0.136 4.412 4.550 -0.003 0.000 0.286 239 Y C 1.900 177.776 175.900 -0.040 0.000 1.145 239 Y CA 1.375 59.461 58.100 -0.024 0.000 1.148 239 Y CB -0.386 38.060 38.460 -0.023 0.000 0.981 239 Y HN 0.116 nan 8.280 nan 0.000 0.507 240 L N 0.166 121.245 121.223 -0.241 0.000 1.994 240 L HA -0.219 4.120 4.340 -0.003 0.000 0.208 240 L C 2.805 179.503 176.870 -0.287 0.000 1.071 240 L CA 2.054 56.683 54.840 -0.352 0.000 0.745 240 L CB -1.323 40.655 42.059 -0.135 0.000 0.892 240 L HN 0.432 nan 8.230 nan 0.000 0.431 241 T N -2.088 112.367 114.554 -0.166 0.000 2.720 241 T HA -0.188 4.160 4.350 -0.003 0.000 0.268 241 T C 1.925 176.476 174.700 -0.248 0.000 1.037 241 T CA 1.105 63.087 62.100 -0.196 0.000 1.144 241 T CB -0.467 68.417 68.868 0.027 0.000 0.864 241 T HN 0.324 nan 8.240 nan 0.000 0.444 242 A N 1.256 123.990 122.820 -0.142 0.000 1.972 242 A HA 0.212 4.530 4.320 -0.003 0.000 0.219 242 A C 2.459 179.963 177.584 -0.134 0.000 1.169 242 A CA 1.156 53.136 52.037 -0.095 0.000 0.635 242 A CB -0.800 18.180 19.000 -0.033 0.000 0.810 242 A HN 0.556 nan 8.150 nan 0.000 0.446 243 L N -1.043 120.043 121.223 -0.228 0.000 2.044 243 L HA -0.125 4.214 4.340 -0.003 0.000 0.205 243 L C 3.115 179.923 176.870 -0.104 0.000 1.075 243 L CA 0.925 55.658 54.840 -0.179 0.000 0.747 243 L CB -0.515 41.326 42.059 -0.363 0.000 0.903 243 L HN 0.426 nan 8.230 nan 0.000 0.435 244 A N 0.145 122.773 122.820 -0.320 0.000 1.908 244 A HA -0.235 4.084 4.320 -0.003 0.000 0.218 244 A C 2.490 179.793 177.584 -0.468 0.000 1.181 244 A CA 1.831 53.578 52.037 -0.484 0.000 0.627 244 A CB -0.727 17.699 19.000 -0.957 0.000 0.818 244 A HN 0.426 nan 8.150 nan 0.000 0.445 245 A N -0.288 122.261 122.820 -0.452 0.000 1.972 245 A HA -0.162 4.156 4.320 -0.003 0.000 0.219 245 A C 2.141 179.738 177.584 0.022 0.000 1.169 245 A CA 1.527 53.522 52.037 -0.070 0.000 0.635 245 A CB -0.404 18.615 19.000 0.032 0.000 0.810 245 A HN 0.561 nan 8.150 nan 0.000 0.446 246 R N -1.541 118.975 120.500 0.027 0.000 2.323 246 R HA 0.196 4.534 4.340 -0.003 0.000 0.198 246 R C 1.229 177.517 176.300 -0.020 0.000 0.988 246 R CA 0.558 56.704 56.100 0.077 0.000 1.041 246 R CB -0.070 30.358 30.300 0.214 0.000 0.926 246 R HN 0.701 nan 8.270 nan 0.000 0.476 247 G N -0.570 108.204 108.800 -0.044 0.000 2.159 247 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.227 247 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.227 247 G C -0.246 174.525 174.900 -0.215 0.000 0.986 247 G CA -0.541 44.488 45.100 -0.119 0.000 0.651 247 G HN 0.233 nan 8.290 nan 0.000 0.523 248 Y N -0.292 119.975 120.300 -0.053 0.000 2.326 248 Y HA 0.601 5.149 4.550 -0.003 0.000 0.333 248 Y C 1.199 177.047 175.900 -0.087 0.000 1.240 248 Y CA -0.474 57.598 58.100 -0.047 0.000 1.365 248 Y CB 0.662 39.088 38.460 -0.056 0.000 1.289 248 Y HN 0.132 nan 8.280 nan 0.000 0.548 249 L N 3.802 125.057 121.223 0.052 0.000 2.334 249 L HA 0.276 4.615 4.340 -0.003 0.000 0.277 249 L C -0.698 176.124 176.870 -0.079 0.000 1.075 249 L CA -0.174 54.614 54.840 -0.088 0.000 0.804 249 L CB 0.533 42.413 42.059 -0.298 0.000 1.174 249 L HN 0.380 nan 8.230 nan 0.000 0.438 250 I N 2.577 123.085 120.570 -0.103 0.000 2.328 250 I HA 0.301 4.469 4.170 -0.003 0.000 0.287 250 I C 0.673 176.734 176.117 -0.092 0.000 1.012 250 I CA -0.335 60.908 61.300 -0.094 0.000 1.195 250 I CB 0.922 38.865 38.000 -0.095 0.000 1.350 250 I HN 0.603 nan 8.210 nan 0.000 0.464 251 G N 7.390 116.137 108.800 -0.089 0.000 2.356 251 G HA2 0.518 4.476 3.960 -0.003 0.000 0.300 251 G HA3 0.518 4.476 3.960 -0.003 0.000 0.300 251 G C -0.162 174.716 174.900 -0.035 0.000 1.107 251 G CA -0.401 44.655 45.100 -0.073 0.000 0.960 251 G HN 0.560 nan 8.290 nan 0.000 0.418 252 L N 3.297 124.514 121.223 -0.010 0.000 2.417 252 L HA 0.269 4.607 4.340 -0.003 0.000 0.258 252 L C 0.076 176.959 176.870 0.023 0.000 1.088 252 L CA -0.622 54.229 54.840 0.018 0.000 0.975 252 L CB 0.906 42.989 42.059 0.040 0.000 1.341 252 L HN 0.694 nan 8.230 nan 0.000 0.431 253 D N -0.798 119.598 120.400 -0.008 0.000 2.433 253 D HA 0.012 4.650 4.640 -0.003 0.000 0.211 253 D C 1.208 177.455 176.300 -0.089 0.000 1.114 253 D CA -0.118 53.868 54.000 -0.024 0.000 0.837 253 D CB 0.377 41.128 40.800 -0.082 0.000 0.984 253 D HN 0.194 nan 8.370 nan 0.000 0.505 254 R N 0.525 120.936 120.500 -0.148 0.000 2.613 254 R HA 0.252 4.590 4.340 -0.003 0.000 0.361 254 R C 0.964 177.169 176.300 -0.157 0.000 1.072 254 R CA -0.318 55.541 56.100 -0.400 0.000 1.089 254 R CB 0.321 30.267 30.300 -0.590 0.000 1.343 254 R HN 0.045 nan 8.270 nan 0.000 0.571 255 I N 2.137 122.719 120.570 0.020 0.000 2.121 255 I HA -0.244 3.924 4.170 -0.003 0.000 0.243 255 I C -0.689 175.492 176.117 0.108 0.000 1.047 255 I CA 1.828 63.222 61.300 0.156 0.000 1.308 255 I CB -1.883 36.295 38.000 0.297 0.000 1.015 255 I HN 0.093 nan 8.210 nan 0.000 0.410 256 P HA -0.072 nan 4.420 nan 0.000 0.245 256 P C 0.119 177.395 177.300 -0.039 0.000 1.212 256 P CA 0.560 63.286 63.100 -0.622 0.000 0.774 256 P CB -0.590 30.196 31.700 -1.524 0.000 0.999 257 H N 0.376 119.431 119.070 -0.025 0.000 2.934 257 H HA 0.377 4.931 4.556 -0.003 0.000 0.273 257 H C 0.026 175.379 175.328 0.041 0.000 1.121 257 H CA -0.108 55.969 56.048 0.049 0.000 1.451 257 H CB 0.502 30.283 29.762 0.032 0.000 1.469 257 H HN 0.029 nan 8.280 nan 0.000 0.476 258 S N 2.048 117.830 115.700 0.137 0.000 2.543 258 S HA 0.441 4.909 4.470 -0.003 0.000 0.273 258 S C -0.205 174.439 174.600 0.074 0.000 1.152 258 S CA -0.413 57.848 58.200 0.102 0.000 0.910 258 S CB 1.231 64.499 63.200 0.114 0.000 1.105 258 S HN 0.699 nan 8.310 nan 0.000 0.465 259 A N 4.668 127.524 122.820 0.060 0.000 2.545 259 A HA 0.458 4.776 4.320 -0.003 0.000 0.277 259 A C 0.332 177.943 177.584 0.045 0.000 1.301 259 A CA -0.323 51.743 52.037 0.049 0.000 0.935 259 A CB -0.466 18.560 19.000 0.044 0.000 1.093 259 A HN 0.787 nan 8.150 nan 0.000 0.519 260 I N 0.647 121.246 120.570 0.048 0.000 2.662 260 I HA 0.202 4.370 4.170 -0.003 0.000 0.285 260 I C 1.492 177.634 176.117 0.041 0.000 1.161 260 I CA 1.609 62.932 61.300 0.040 0.000 1.415 260 I CB 0.400 38.423 38.000 0.038 0.000 1.385 260 I HN 0.517 nan 8.210 nan 0.000 0.552 261 G N 5.295 114.115 108.800 0.033 0.000 2.176 261 G HA2 -0.229 3.730 3.960 -0.003 0.000 0.232 261 G HA3 -0.229 3.730 3.960 -0.003 0.000 0.232 261 G C 0.046 174.964 174.900 0.029 0.000 0.986 261 G CA -0.390 44.729 45.100 0.031 0.000 0.643 261 G HN 0.488 nan 8.290 nan 0.000 0.522 262 L N 0.221 121.462 121.223 0.029 0.000 3.288 262 L HA 0.469 4.807 4.340 -0.003 0.000 0.293 262 L C 1.356 178.239 176.870 0.022 0.000 1.294 262 L CA 0.014 54.869 54.840 0.026 0.000 1.006 262 L CB 1.043 43.120 42.059 0.031 0.000 1.407 262 L HN 0.018 nan 8.230 nan 0.000 0.592 263 E N 0.756 120.967 120.200 0.020 0.000 2.267 263 E HA -0.212 4.137 4.350 -0.003 0.000 0.197 263 E C 1.482 178.090 176.600 0.012 0.000 0.998 263 E CA 1.373 57.783 56.400 0.016 0.000 0.830 263 E CB -0.116 29.592 29.700 0.014 0.000 0.751 263 E HN 0.568 nan 8.360 nan 0.000 0.491 264 D N -0.701 119.706 120.400 0.010 0.000 2.340 264 D HA -0.075 4.564 4.640 -0.003 0.000 0.220 264 D C 0.085 176.387 176.300 0.003 0.000 1.039 264 D CA 0.052 54.056 54.000 0.005 0.000 0.866 264 D CB -0.200 40.603 40.800 0.004 0.000 0.913 264 D HN -0.061 nan 8.370 nan 0.000 0.523 265 N N 0.737 119.442 118.700 0.008 0.000 2.589 265 N HA 0.300 5.038 4.740 -0.003 0.000 0.232 265 N C 0.714 176.231 175.510 0.013 0.000 1.015 265 N CA -0.125 52.928 53.050 0.006 0.000 0.931 265 N CB 1.376 39.869 38.487 0.011 0.000 1.150 265 N HN 0.017 nan 8.380 nan 0.000 0.512 266 A N 2.781 125.604 122.820 0.004 0.000 1.902 266 A HA -0.169 4.149 4.320 -0.003 0.000 0.217 266 A C 2.155 179.757 177.584 0.030 0.000 1.181 266 A CA 2.112 54.156 52.037 0.011 0.000 0.623 266 A CB -0.723 18.276 19.000 -0.003 0.000 0.818 266 A HN 0.737 nan 8.150 nan 0.000 0.443 267 S N 0.263 115.972 115.700 0.015 0.000 2.368 267 S HA 0.008 4.477 4.470 -0.003 0.000 0.225 267 S C 2.118 176.837 174.600 0.198 0.000 1.030 267 S CA 1.437 59.671 58.200 0.057 0.000 0.999 267 S CB -0.749 62.374 63.200 -0.128 0.000 0.844 267 S HN 0.922 nan 8.310 nan 0.000 0.459 268 A N 1.667 124.559 122.820 0.120 0.000 1.930 268 A HA 0.047 4.365 4.320 -0.003 0.000 0.217 268 A C 2.457 180.090 177.584 0.081 0.000 1.175 268 A CA 1.745 53.849 52.037 0.112 0.000 0.627 268 A CB -1.157 17.880 19.000 0.062 0.000 0.815 268 A HN 0.562 nan 8.150 nan 0.000 0.443 269 S N -0.007 115.731 115.700 0.064 0.000 2.368 269 S HA -0.026 4.442 4.470 -0.003 0.000 0.225 269 S C 2.288 176.919 174.600 0.052 0.000 1.030 269 S CA 1.136 59.365 58.200 0.049 0.000 0.999 269 S CB -0.434 62.787 63.200 0.036 0.000 0.844 269 S HN 0.786 nan 8.310 nan 0.000 0.459 270 A N 1.021 123.884 122.820 0.070 0.000 1.930 270 A HA 0.005 4.323 4.320 -0.003 0.000 0.217 270 A C 2.122 179.733 177.584 0.045 0.000 1.175 270 A CA 1.220 53.296 52.037 0.065 0.000 0.627 270 A CB -0.529 18.528 19.000 0.095 0.000 0.815 270 A HN 0.428 nan 8.150 nan 0.000 0.443 271 L N -0.676 120.572 121.223 0.042 0.000 2.049 271 L HA 0.072 4.411 4.340 -0.003 0.000 0.203 271 L C 2.075 178.946 176.870 0.002 0.000 1.074 271 L CA 1.601 56.405 54.840 -0.059 0.000 0.749 271 L CB -0.241 41.694 42.059 -0.207 0.000 0.907 271 L HN 0.342 nan 8.230 nan 0.000 0.439 272 L N -0.458 120.781 121.223 0.027 0.000 2.446 272 L HA 0.350 4.689 4.340 -0.003 0.000 0.219 272 L C 1.159 178.073 176.870 0.073 0.000 1.116 272 L CA 0.219 55.097 54.840 0.063 0.000 0.844 272 L CB -1.019 41.064 42.059 0.039 0.000 0.970 272 L HN 0.496 nan 8.230 nan 0.000 0.457 273 G N 1.392 110.221 108.800 0.049 0.000 2.796 273 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.571 273 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.571 273 G C 0.131 175.056 174.900 0.041 0.000 1.370 273 G CA -0.095 45.029 45.100 0.040 0.000 0.856 273 G HN 0.335 nan 8.290 nan 0.000 0.538 274 I N -2.519 118.069 120.570 0.031 0.000 4.025 274 I HA 0.456 4.624 4.170 -0.003 0.000 0.336 274 I C 0.856 176.986 176.117 0.022 0.000 1.390 274 I CA -0.550 60.766 61.300 0.027 0.000 1.099 274 I CB 0.100 38.111 38.000 0.019 0.000 1.049 274 I HN 0.301 nan 8.210 nan 0.000 0.394 275 R N 2.244 122.760 120.500 0.027 0.000 2.410 275 R HA 0.376 4.714 4.340 -0.003 0.000 0.288 275 R C 0.597 176.911 176.300 0.024 0.000 1.051 275 R CA -0.183 55.928 56.100 0.018 0.000 1.021 275 R CB 1.340 31.653 30.300 0.022 0.000 1.032 275 R HN 0.430 nan 8.270 nan 0.000 0.481 276 S N 2.477 118.168 115.700 -0.015 0.000 2.614 276 S HA 0.043 4.512 4.470 -0.003 0.000 0.265 276 S C 1.310 175.906 174.600 -0.007 0.000 1.303 276 S CA -0.883 57.288 58.200 -0.047 0.000 1.000 276 S CB 0.483 63.573 63.200 -0.184 0.000 0.935 276 S HN 0.922 nan 8.310 nan 0.000 0.551 277 W N 0.731 122.027 121.300 -0.007 0.000 2.402 277 W HA -0.107 4.551 4.660 -0.003 0.000 0.286 277 W C 1.151 177.627 176.519 -0.072 0.000 1.221 277 W CA 0.900 58.253 57.345 0.013 0.000 1.257 277 W CB -1.057 28.480 29.460 0.128 0.000 1.120 277 W HN 0.623 nan 8.180 nan 0.000 0.551 278 Q N 1.354 120.590 119.800 -0.941 0.000 2.084 278 Q HA -0.130 4.208 4.340 -0.003 0.000 0.202 278 Q C 2.364 178.185 176.000 -0.298 0.000 0.978 278 Q CA 3.365 58.528 55.803 -1.067 0.000 0.844 278 Q CB -0.981 27.088 28.738 -1.114 0.000 0.898 278 Q HN 0.139 nan 8.270 nan 0.000 0.426 279 T N 0.374 114.823 114.554 -0.174 0.000 2.684 279 T HA -0.160 4.188 4.350 -0.003 0.000 0.267 279 T C 1.694 176.414 174.700 0.033 0.000 1.036 279 T CA 1.461 63.541 62.100 -0.034 0.000 1.148 279 T CB -0.151 68.701 68.868 -0.027 0.000 0.863 279 T HN 0.233 nan 8.240 nan 0.000 0.436 280 R N 0.949 121.482 120.500 0.055 0.000 2.080 280 R HA -0.009 4.330 4.340 -0.003 0.000 0.236 280 R C 2.829 179.211 176.300 0.137 0.000 1.137 280 R CA 1.411 57.571 56.100 0.100 0.000 0.943 280 R CB -0.572 29.804 30.300 0.127 0.000 0.846 280 R HN 0.356 nan 8.270 nan 0.000 0.431 281 A N 1.115 124.044 122.820 0.183 0.000 1.978 281 A HA -0.130 4.188 4.320 -0.003 0.000 0.220 281 A C 2.116 179.865 177.584 0.275 0.000 1.170 281 A CA 1.210 53.397 52.037 0.249 0.000 0.636 281 A CB -0.546 18.635 19.000 0.301 0.000 0.810 281 A HN 0.217 nan 8.150 nan 0.000 0.448 282 L N -0.590 120.788 121.223 0.259 0.000 2.362 282 L HA -0.089 4.250 4.340 -0.003 0.000 0.219 282 L C 2.157 179.110 176.870 0.138 0.000 1.134 282 L CA 0.338 55.314 54.840 0.227 0.000 0.807 282 L CB -0.345 41.827 42.059 0.188 0.000 0.927 282 L HN 0.395 nan 8.230 nan 0.000 0.447 283 L N -0.648 120.648 121.223 0.121 0.000 2.217 283 L HA -0.181 4.158 4.340 -0.003 0.000 0.211 283 L C 2.340 179.264 176.870 0.089 0.000 1.107 283 L CA 1.020 55.914 54.840 0.091 0.000 0.783 283 L CB -0.232 41.874 42.059 0.079 0.000 0.919 283 L HN 0.253 nan 8.230 nan 0.000 0.442 284 I N 0.055 120.690 120.570 0.108 0.000 2.202 284 I HA -0.315 3.853 4.170 -0.003 0.000 0.242 284 I C 2.700 178.866 176.117 0.081 0.000 1.091 284 I CA 1.373 62.729 61.300 0.093 0.000 1.368 284 I CB -0.285 37.782 38.000 0.112 0.000 1.058 284 I HN 0.220 nan 8.210 nan 0.000 0.410 285 K N 1.561 122.014 120.400 0.089 0.000 2.057 285 K HA -0.198 4.120 4.320 -0.003 0.000 0.207 285 K C 2.223 178.853 176.600 0.050 0.000 1.049 285 K CA 1.549 57.870 56.287 0.056 0.000 0.931 285 K CB -0.168 32.358 32.500 0.043 0.000 0.714 285 K HN 0.269 nan 8.250 nan 0.000 0.440 286 A N 1.647 124.504 122.820 0.062 0.000 1.883 286 A HA -0.165 4.154 4.320 -0.003 0.000 0.217 286 A C 2.184 179.812 177.584 0.074 0.000 1.186 286 A CA 1.586 53.658 52.037 0.059 0.000 0.624 286 A CB -0.747 18.291 19.000 0.063 0.000 0.822 286 A HN 0.373 nan 8.150 nan 0.000 0.444 287 L N -0.740 120.534 121.223 0.085 0.000 2.141 287 L HA -0.151 4.188 4.340 -0.003 0.000 0.209 287 L C 2.474 179.420 176.870 0.128 0.000 1.094 287 L CA 0.955 55.871 54.840 0.127 0.000 0.763 287 L CB -0.403 41.717 42.059 0.101 0.000 0.908 287 L HN 0.412 nan 8.230 nan 0.000 0.437 288 I N -0.176 120.438 120.570 0.073 0.000 2.179 288 I HA -0.308 3.861 4.170 -0.003 0.000 0.242 288 I C 2.015 178.136 176.117 0.007 0.000 1.088 288 I CA 1.277 62.599 61.300 0.037 0.000 1.357 288 I CB -0.351 37.662 38.000 0.022 0.000 1.051 288 I HN 0.258 nan 8.210 nan 0.000 0.409 289 D N 0.396 120.805 120.400 0.014 0.000 2.178 289 D HA -0.173 4.465 4.640 -0.003 0.000 0.201 289 D C 2.086 178.376 176.300 -0.017 0.000 0.980 289 D CA 0.964 54.962 54.000 -0.004 0.000 0.842 289 D CB -0.251 40.553 40.800 0.007 0.000 0.948 289 D HN 0.349 nan 8.370 nan 0.000 0.472 290 Q N -0.551 119.256 119.800 0.012 0.000 2.482 290 Q HA 0.129 4.467 4.340 -0.003 0.000 0.209 290 Q C 1.133 176.992 176.000 -0.234 0.000 0.961 290 Q CA 0.709 56.509 55.803 -0.005 0.000 0.945 290 Q CB 0.621 29.468 28.738 0.182 0.000 1.012 290 Q HN 0.365 nan 8.270 nan 0.000 0.515 291 G N 0.562 109.230 108.800 -0.221 0.000 2.140 291 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.211 291 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.211 291 G C -0.179 174.428 174.900 -0.489 0.000 1.013 291 G CA -0.155 44.733 45.100 -0.353 0.000 0.705 291 G HN 0.347 nan 8.290 nan 0.000 0.508 292 Y N 0.137 120.432 120.300 -0.008 0.000 2.734 292 Y HA 0.349 4.898 4.550 -0.002 0.000 0.278 292 Y C 2.359 178.251 175.900 -0.015 0.000 1.108 292 Y CA 0.074 58.167 58.100 -0.011 0.000 1.211 292 Y CB -0.357 38.097 38.460 -0.010 0.000 1.182 292 Y HN 0.459 nan 8.280 nan 0.000 0.547 293 M N -1.163 118.479 119.600 0.070 0.000 2.144 293 M HA -0.227 4.252 4.480 -0.003 0.000 0.260 293 M C 1.288 177.612 176.300 0.040 0.000 1.067 293 M CA 1.959 57.285 55.300 0.043 0.000 1.095 293 M CB -0.407 32.197 32.600 0.006 0.000 1.365 293 M HN 0.063 nan 8.290 nan 0.000 0.406 294 K N 0.217 120.645 120.400 0.046 0.000 2.442 294 K HA -0.034 4.284 4.320 -0.003 0.000 0.198 294 K C 1.672 178.292 176.600 0.034 0.000 1.042 294 K CA 0.745 57.053 56.287 0.034 0.000 0.958 294 K CB -0.018 32.503 32.500 0.035 0.000 0.766 294 K HN 0.558 nan 8.250 nan 0.000 0.474 295 Q N 0.051 119.885 119.800 0.058 0.000 2.319 295 Q HA 0.184 4.522 4.340 -0.003 0.000 0.202 295 Q C 0.430 176.412 176.000 -0.031 0.000 0.896 295 Q CA 0.270 56.082 55.803 0.016 0.000 0.942 295 Q CB 0.550 29.305 28.738 0.029 0.000 1.083 295 Q HN 0.311 nan 8.270 nan 0.000 0.510 296 I N 1.522 122.084 120.570 -0.014 0.000 2.396 296 I HA 0.255 4.424 4.170 -0.003 0.000 0.292 296 I C -0.289 175.793 176.117 -0.059 0.000 0.999 296 I CA -0.430 60.852 61.300 -0.030 0.000 1.310 296 I CB 0.999 39.003 38.000 0.007 0.000 1.404 296 I HN -0.141 nan 8.210 nan 0.000 0.496 297 L N 6.505 127.681 121.223 -0.079 0.000 2.410 297 L HA 0.630 4.969 4.340 -0.003 0.000 0.270 297 L C -0.870 175.988 176.870 -0.020 0.000 0.983 297 L CA -0.840 53.952 54.840 -0.080 0.000 0.822 297 L CB 2.232 44.178 42.059 -0.188 0.000 1.285 297 L HN 0.260 nan 8.230 nan 0.000 0.409 298 V N 1.504 121.435 119.914 0.028 0.000 2.715 298 V HA 0.756 4.874 4.120 -0.003 0.000 0.310 298 V C -0.223 175.933 176.094 0.104 0.000 1.054 298 V CA -0.253 62.087 62.300 0.067 0.000 0.928 298 V CB 2.059 33.933 31.823 0.084 0.000 1.007 298 V HN 0.857 nan 8.190 nan 0.000 0.437 299 S N 1.358 117.121 115.700 0.105 0.000 2.727 299 S HA 0.443 4.912 4.470 -0.003 0.000 0.278 299 S C 0.047 174.723 174.600 0.127 0.000 1.186 299 S CA -0.587 57.691 58.200 0.129 0.000 0.836 299 S CB 1.841 65.127 63.200 0.143 0.000 1.186 299 S HN 0.791 nan 8.310 nan 0.000 0.499 300 N N 0.769 119.563 118.700 0.156 0.000 2.332 300 N HA 0.085 4.823 4.740 -0.003 0.000 0.190 300 N C -0.742 174.940 175.510 0.286 0.000 1.117 300 N CA 0.244 53.409 53.050 0.191 0.000 0.883 300 N CB 0.109 38.703 38.487 0.178 0.000 1.089 300 N HN 0.731 nan 8.380 nan 0.000 0.480 301 D N 0.281 120.842 120.400 0.268 0.000 2.689 301 D HA -0.189 4.449 4.640 -0.003 0.000 0.237 301 D C -0.513 176.056 176.300 0.449 0.000 1.148 301 D CA 0.416 54.625 54.000 0.348 0.000 0.656 301 D CB -1.091 39.739 40.800 0.051 0.000 1.050 301 D HN 0.383 nan 8.370 nan 0.000 0.426 302 W N -0.518 120.831 121.300 0.082 0.000 2.353 302 W HA 0.562 5.221 4.660 -0.002 0.000 0.377 302 W C 0.048 176.430 176.519 -0.228 0.000 1.375 302 W CA -0.637 56.651 57.345 -0.096 0.000 1.503 302 W CB 0.704 30.050 29.460 -0.189 0.000 1.345 302 W HN 0.066 nan 8.180 nan 0.000 0.683 303 L N -1.138 119.568 121.223 -0.862 0.000 2.999 303 L HA 0.424 4.762 4.340 -0.003 0.000 0.274 303 L C -0.798 175.549 176.870 -0.871 0.000 1.044 303 L CA -0.677 53.716 54.840 -0.745 0.000 0.943 303 L CB 0.503 42.229 42.059 -0.556 0.000 1.522 303 L HN 0.303 nan 8.230 nan 0.000 0.400 304 F N -0.704 119.212 119.950 -0.057 0.000 2.767 304 F HA 0.737 5.263 4.527 -0.003 0.000 0.323 304 F C 0.967 176.790 175.800 0.039 0.000 1.091 304 F CA -0.230 57.781 58.000 0.018 0.000 1.192 304 F CB 1.299 40.324 39.000 0.041 0.000 1.056 304 F HN 0.712 nan 8.300 nan 0.000 0.571 305 G N -0.081 108.800 108.800 0.134 0.000 2.719 305 G HA2 0.509 4.467 3.960 -0.003 0.000 0.298 305 G HA3 0.509 4.467 3.960 -0.003 0.000 0.298 305 G C -2.160 172.929 174.900 0.315 0.000 1.411 305 G CA -0.404 44.853 45.100 0.263 0.000 0.991 305 G HN -0.166 nan 8.290 nan 0.000 0.509 306 F N 2.802 122.928 119.950 0.293 0.000 2.941 306 F HA 0.436 4.961 4.527 -0.003 0.000 0.359 306 F C 0.717 176.641 175.800 0.207 0.000 1.231 306 F CA -1.650 56.427 58.000 0.127 0.000 1.089 306 F CB 1.787 40.767 39.000 -0.034 0.000 1.407 306 F HN 0.489 nan 8.300 nan 0.000 0.538 307 S N 0.763 116.662 115.700 0.332 0.000 2.512 307 S HA 0.010 4.478 4.470 -0.003 0.000 0.216 307 S C 1.244 175.616 174.600 -0.381 0.000 1.006 307 S CA 0.589 58.617 58.200 -0.287 0.000 0.915 307 S CB -0.170 62.460 63.200 -0.951 0.000 0.824 307 S HN 0.462 nan 8.310 nan 0.000 0.497 308 S N 0.096 115.756 115.700 -0.066 0.000 2.754 308 S HA 0.310 4.778 4.470 -0.003 0.000 0.223 308 S C -0.102 174.544 174.600 0.075 0.000 0.951 308 S CA -0.416 57.800 58.200 0.026 0.000 0.954 308 S CB -0.647 62.707 63.200 0.256 0.000 0.780 308 S HN 0.598 nan 8.310 nan 0.000 0.509 309 Y N 0.754 120.814 120.300 -0.400 0.000 3.068 309 Y HA 0.561 5.110 4.550 -0.003 0.000 0.302 309 Y C -0.199 175.505 175.900 -0.326 0.000 1.610 309 Y CA -1.812 56.034 58.100 -0.424 0.000 1.078 309 Y CB 0.697 38.675 38.460 -0.804 0.000 1.418 309 Y HN 0.087 nan 8.280 nan 0.000 0.525 310 V N 0.324 119.752 119.914 -0.810 0.000 3.096 310 V HA 0.317 4.436 4.120 -0.003 0.000 0.306 310 V C 0.045 175.982 176.094 -0.261 0.000 1.088 310 V CA -0.544 61.450 62.300 -0.510 0.000 1.129 310 V CB -0.066 31.414 31.823 -0.571 0.000 1.014 310 V HN 0.707 nan 8.190 nan 0.000 0.486 311 T N 3.587 118.050 114.554 -0.152 0.000 2.930 311 T HA 0.209 4.557 4.350 -0.003 0.000 0.306 311 T C 0.884 175.501 174.700 -0.139 0.000 1.045 311 T CA 1.017 63.059 62.100 -0.095 0.000 1.134 311 T CB -0.276 68.537 68.868 -0.092 0.000 0.961 311 T HN 1.066 nan 8.240 nan 0.000 0.545 312 N N -0.511 118.097 118.700 -0.153 0.000 2.878 312 N HA -0.185 4.554 4.740 -0.003 0.000 0.247 312 N C 0.770 176.235 175.510 -0.074 0.000 1.021 312 N CA 0.370 53.349 53.050 -0.118 0.000 0.873 312 N CB -1.028 37.394 38.487 -0.109 0.000 1.128 312 N HN 0.568 nan 8.380 nan 0.000 0.571 313 I N 0.479 120.996 120.570 -0.090 0.000 2.394 313 I HA -0.093 4.075 4.170 -0.003 0.000 0.251 313 I C 2.145 178.264 176.117 0.003 0.000 1.136 313 I CA 1.405 62.673 61.300 -0.053 0.000 1.425 313 I CB -0.080 37.853 38.000 -0.112 0.000 1.079 313 I HN 0.313 nan 8.210 nan 0.000 0.425 314 M N 0.447 120.064 119.600 0.028 0.000 2.117 314 M HA -0.220 4.259 4.480 -0.003 0.000 0.262 314 M C 1.683 178.013 176.300 0.050 0.000 1.065 314 M CA 1.866 57.205 55.300 0.065 0.000 1.114 314 M CB -0.625 32.044 32.600 0.116 0.000 1.361 314 M HN 0.214 nan 8.290 nan 0.000 0.408 315 D N -0.803 119.616 120.400 0.031 0.000 2.144 315 D HA -0.123 4.515 4.640 -0.003 0.000 0.199 315 D C 2.122 178.450 176.300 0.048 0.000 0.984 315 D CA 1.371 55.394 54.000 0.038 0.000 0.834 315 D CB -0.319 40.486 40.800 0.007 0.000 0.955 315 D HN 0.278 nan 8.370 nan 0.000 0.465 316 V N 0.851 120.785 119.914 0.032 0.000 2.358 316 V HA -0.209 3.909 4.120 -0.003 0.000 0.246 316 V C 2.465 178.600 176.094 0.068 0.000 1.047 316 V CA 1.263 63.586 62.300 0.040 0.000 1.035 316 V CB -0.319 31.519 31.823 0.025 0.000 0.658 316 V HN 0.195 nan 8.190 nan 0.000 0.452 317 M N -0.570 119.066 119.600 0.060 0.000 2.175 317 M HA -0.145 4.334 4.480 -0.003 0.000 0.264 317 M C 1.914 178.409 176.300 0.324 0.000 1.063 317 M CA 1.599 56.965 55.300 0.110 0.000 1.119 317 M CB -0.578 31.913 32.600 -0.181 0.000 1.377 317 M HN 0.268 nan 8.290 nan 0.000 0.415 318 D N 0.168 120.725 120.400 0.262 0.000 2.178 318 D HA -0.102 4.537 4.640 -0.003 0.000 0.201 318 D C 2.057 178.467 176.300 0.183 0.000 0.980 318 D CA 1.046 55.228 54.000 0.304 0.000 0.842 318 D CB -0.193 40.743 40.800 0.226 0.000 0.948 318 D HN 0.316 nan 8.370 nan 0.000 0.472 319 R N 0.115 120.693 120.500 0.130 0.000 2.090 319 R HA -0.023 4.316 4.340 -0.003 0.000 0.228 319 R C 2.304 178.650 176.300 0.077 0.000 1.110 319 R CA 0.404 56.555 56.100 0.085 0.000 0.973 319 R CB -0.111 30.228 30.300 0.064 0.000 0.869 319 R HN 0.071 nan 8.270 nan 0.000 0.440 320 V N 1.207 121.180 119.914 0.098 0.000 2.307 320 V HA -0.179 3.939 4.120 -0.003 0.000 0.245 320 V C 0.739 176.830 176.094 -0.005 0.000 1.045 320 V CA 1.424 63.765 62.300 0.068 0.000 1.024 320 V CB -0.409 31.472 31.823 0.096 0.000 0.651 320 V HN 0.325 nan 8.190 nan 0.000 0.449 321 N N 0.095 118.781 118.700 -0.024 0.000 2.790 321 N HA 0.221 4.959 4.740 -0.003 0.000 0.256 321 N C -1.556 173.827 175.510 -0.212 0.000 1.409 321 N CA -1.858 51.014 53.050 -0.296 0.000 0.799 321 N CB 1.372 39.337 38.487 -0.870 0.000 1.170 321 N HN 0.062 nan 8.380 nan 0.000 0.507 322 P HA -0.093 nan 4.420 nan 0.000 0.221 322 P C 0.127 177.396 177.300 -0.053 0.000 1.145 322 P CA 1.026 64.119 63.100 -0.011 0.000 0.795 322 P CB 0.526 32.233 31.700 0.012 0.000 0.775 323 D N -0.394 119.935 120.400 -0.118 0.000 2.269 323 D HA -0.003 4.635 4.640 -0.003 0.000 0.208 323 D C 1.711 177.888 176.300 -0.206 0.000 0.963 323 D CA 1.280 55.214 54.000 -0.110 0.000 0.864 323 D CB -0.259 40.505 40.800 -0.060 0.000 0.936 323 D HN 0.174 nan 8.370 nan 0.000 0.505 324 G N 1.540 110.033 108.800 -0.512 0.000 2.611 324 G HA2 -0.410 3.549 3.960 -0.003 0.000 0.301 324 G HA3 -0.410 3.549 3.960 -0.003 0.000 0.301 324 G C 1.077 175.578 174.900 -0.665 0.000 1.233 324 G CA 0.585 45.124 45.100 -0.934 0.000 0.993 324 G HN 0.254 nan 8.290 nan 0.000 0.553 325 M N 1.094 120.568 119.600 -0.210 0.000 2.374 325 M HA 0.057 4.535 4.480 -0.003 0.000 0.264 325 M C 2.788 179.054 176.300 -0.056 0.000 1.067 325 M CA 1.699 56.971 55.300 -0.047 0.000 1.103 325 M CB -0.267 32.396 32.600 0.105 0.000 1.402 325 M HN 0.713 nan 8.290 nan 0.000 0.444 326 A N -0.473 122.305 122.820 -0.071 0.000 2.209 326 A HA -0.094 4.225 4.320 -0.003 0.000 0.212 326 A C 1.793 179.325 177.584 -0.086 0.000 1.158 326 A CA 0.380 52.366 52.037 -0.084 0.000 0.742 326 A CB -0.916 18.041 19.000 -0.072 0.000 0.790 326 A HN 0.513 nan 8.150 nan 0.000 0.472 327 F N 0.709 120.502 119.950 -0.262 0.000 2.161 327 F HA -0.220 4.305 4.527 -0.002 0.000 0.300 327 F C 1.864 177.530 175.800 -0.224 0.000 1.089 327 F CA 1.483 59.298 58.000 -0.308 0.000 1.282 327 F CB 0.003 38.752 39.000 -0.419 0.000 1.010 327 F HN 0.188 nan 8.300 nan 0.000 0.485 328 I N 1.829 122.382 120.570 -0.028 0.000 2.113 328 I HA -0.196 3.972 4.170 -0.003 0.000 0.238 328 I C -0.238 175.852 176.117 -0.045 0.000 1.070 328 I CA 1.767 63.054 61.300 -0.022 0.000 1.332 328 I CB -2.839 35.246 38.000 0.142 0.000 1.044 328 I HN 0.107 nan 8.210 nan 0.000 0.402 329 P HA -0.123 nan 4.420 nan 0.000 0.216 329 P C 2.198 179.471 177.300 -0.045 0.000 1.153 329 P CA 1.535 64.693 63.100 0.096 0.000 0.848 329 P CB -0.018 31.743 31.700 0.101 0.000 0.787 330 L N -1.447 119.689 121.223 -0.145 0.000 2.109 330 L HA -0.025 4.313 4.340 -0.003 0.000 0.207 330 L C 2.851 179.549 176.870 -0.286 0.000 1.086 330 L CA 1.219 55.951 54.840 -0.180 0.000 0.760 330 L CB -0.470 41.486 42.059 -0.172 0.000 0.910 330 L HN -0.091 nan 8.230 nan 0.000 0.437 331 R N -1.091 119.074 120.500 -0.559 0.000 2.167 331 R HA 0.133 4.472 4.340 -0.003 0.000 0.195 331 R C 2.154 178.106 176.300 -0.581 0.000 1.027 331 R CA 0.591 56.240 56.100 -0.751 0.000 1.114 331 R CB -0.370 28.989 30.300 -1.568 0.000 1.075 331 R HN 0.107 nan 8.270 nan 0.000 0.538 332 V N 2.211 121.749 119.914 -0.626 0.000 2.323 332 V HA -0.165 3.953 4.120 -0.003 0.000 0.244 332 V C 2.428 178.557 176.094 0.059 0.000 1.041 332 V CA 1.357 63.545 62.300 -0.188 0.000 1.025 332 V CB -0.380 31.363 31.823 -0.133 0.000 0.656 332 V HN 0.076 nan 8.190 nan 0.000 0.451 333 I N 0.203 120.774 120.570 0.003 0.000 2.226 333 I HA -0.109 4.059 4.170 -0.003 0.000 0.245 333 I C 0.071 176.222 176.117 0.057 0.000 1.100 333 I CA 1.622 62.946 61.300 0.039 0.000 1.374 333 I CB -2.550 35.467 38.000 0.027 0.000 1.057 333 I HN 0.330 nan 8.210 nan 0.000 0.413 334 P HA -0.157 nan 4.420 nan 0.000 0.219 334 P C 2.036 179.417 177.300 0.135 0.000 1.150 334 P CA 1.068 64.206 63.100 0.063 0.000 0.814 334 P CB -0.149 31.572 31.700 0.035 0.000 0.787 335 F N 0.301 120.282 119.950 0.051 0.000 2.102 335 F HA -0.165 4.361 4.527 -0.003 0.000 0.298 335 F C 1.852 177.700 175.800 0.080 0.000 1.105 335 F CA 1.468 59.543 58.000 0.125 0.000 1.239 335 F CB -0.776 38.410 39.000 0.311 0.000 0.991 335 F HN -0.269 nan 8.300 nan 0.000 0.474 336 L N -0.039 121.283 121.223 0.164 0.000 2.046 336 L HA -0.204 4.134 4.340 -0.003 0.000 0.208 336 L C 2.780 179.606 176.870 -0.073 0.000 1.077 336 L CA 1.041 55.882 54.840 0.001 0.000 0.747 336 L CB -0.755 41.364 42.059 0.100 0.000 0.896 336 L HN 0.080 nan 8.230 nan 0.000 0.432 337 R N 0.949 121.434 120.500 -0.024 0.000 2.096 337 R HA -0.203 4.135 4.340 -0.003 0.000 0.240 337 R C 2.065 178.325 176.300 -0.068 0.000 1.139 337 R CA 2.150 58.229 56.100 -0.035 0.000 0.952 337 R CB -0.389 29.905 30.300 -0.011 0.000 0.854 337 R HN 0.627 nan 8.270 nan 0.000 0.436 338 E N -0.246 119.901 120.200 -0.088 0.000 2.347 338 E HA -0.088 4.260 4.350 -0.003 0.000 0.196 338 E C 1.202 177.698 176.600 -0.173 0.000 1.008 338 E CA 0.545 56.881 56.400 -0.107 0.000 0.852 338 E CB 0.019 29.672 29.700 -0.079 0.000 0.783 338 E HN -0.017 nan 8.360 nan 0.000 0.505 339 K N 0.197 120.440 120.400 -0.262 0.000 2.444 339 K HA 0.087 4.405 4.320 -0.003 0.000 0.193 339 K C 1.095 177.605 176.600 -0.150 0.000 1.024 339 K CA 0.681 56.804 56.287 -0.272 0.000 1.077 339 K CB 0.791 33.041 32.500 -0.417 0.000 0.833 339 K HN 0.398 nan 8.250 nan 0.000 0.517 340 G N 0.440 109.174 108.800 -0.111 0.000 2.179 340 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.220 340 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.220 340 G C 0.137 175.004 174.900 -0.055 0.000 0.990 340 G CA 0.013 45.070 45.100 -0.072 0.000 0.646 340 G HN 0.099 nan 8.290 nan 0.000 0.517 341 V N 2.632 122.513 119.914 -0.056 0.000 2.521 341 V HA 0.351 4.470 4.120 -0.003 0.000 0.286 341 V C -1.294 174.780 176.094 -0.032 0.000 1.034 341 V CA -0.888 61.391 62.300 -0.036 0.000 1.045 341 V CB 1.022 32.831 31.823 -0.022 0.000 0.974 341 V HN 0.155 nan 8.190 nan 0.000 0.480 342 P HA 0.096 nan 4.420 nan 0.000 0.269 342 P C 0.491 177.773 177.300 -0.030 0.000 1.209 342 P CA -0.124 62.958 63.100 -0.029 0.000 0.776 342 P CB 0.640 32.324 31.700 -0.027 0.000 0.876 343 Q N 2.277 122.059 119.800 -0.029 0.000 2.077 343 Q HA -0.257 4.081 4.340 -0.003 0.000 0.206 343 Q C 1.447 177.422 176.000 -0.042 0.000 0.989 343 Q CA 2.109 57.892 55.803 -0.033 0.000 0.853 343 Q CB -0.592 28.130 28.738 -0.027 0.000 0.907 343 Q HN 0.414 nan 8.270 nan 0.000 0.418 344 E N -1.090 119.088 120.200 -0.036 0.000 2.118 344 E HA -0.154 4.195 4.350 -0.003 0.000 0.195 344 E C 1.942 178.517 176.600 -0.043 0.000 0.992 344 E CA 1.763 58.140 56.400 -0.038 0.000 0.804 344 E CB -0.302 29.380 29.700 -0.030 0.000 0.741 344 E HN 0.360 nan 8.360 nan 0.000 0.458 345 T N 0.628 115.159 114.554 -0.038 0.000 2.867 345 T HA -0.053 4.295 4.350 -0.003 0.000 0.268 345 T C 1.734 176.406 174.700 -0.046 0.000 1.057 345 T CA 0.747 62.826 62.100 -0.035 0.000 1.136 345 T CB -0.114 68.738 68.868 -0.027 0.000 0.874 345 T HN 0.093 nan 8.240 nan 0.000 0.466 346 L N 0.561 121.750 121.223 -0.056 0.000 2.156 346 L HA 0.054 4.393 4.340 -0.003 0.000 0.208 346 L C 2.990 179.778 176.870 -0.136 0.000 1.095 346 L CA 0.823 55.615 54.840 -0.080 0.000 0.770 346 L CB -0.615 41.403 42.059 -0.069 0.000 0.914 346 L HN 0.224 nan 8.230 nan 0.000 0.439 347 A N 0.573 123.321 122.820 -0.120 0.000 1.898 347 A HA -0.070 4.248 4.320 -0.003 0.000 0.216 347 A C 2.427 179.939 177.584 -0.119 0.000 1.181 347 A CA 1.539 53.490 52.037 -0.143 0.000 0.620 347 A CB -1.182 17.761 19.000 -0.095 0.000 0.819 347 A HN 0.399 nan 8.150 nan 0.000 0.442 348 G N 0.092 108.845 108.800 -0.078 0.000 2.440 348 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.218 348 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.218 348 G C 1.530 176.396 174.900 -0.058 0.000 1.154 348 G CA 1.223 46.290 45.100 -0.055 0.000 0.767 348 G HN 0.471 nan 8.290 nan 0.000 0.552 349 I N 1.280 121.809 120.570 -0.068 0.000 2.252 349 I HA -0.130 4.039 4.170 -0.003 0.000 0.245 349 I C 3.057 179.127 176.117 -0.079 0.000 1.102 349 I CA 1.733 62.998 61.300 -0.058 0.000 1.385 349 I CB -0.207 37.767 38.000 -0.044 0.000 1.064 349 I HN 0.336 nan 8.210 nan 0.000 0.414 350 T N -3.000 111.453 114.554 -0.169 0.000 3.067 350 T HA 0.111 4.459 4.350 -0.003 0.000 0.257 350 T C 1.417 176.017 174.700 -0.167 0.000 1.105 350 T CA 0.416 62.368 62.100 -0.247 0.000 1.104 350 T CB 0.156 68.562 68.868 -0.771 0.000 0.925 350 T HN 0.110 nan 8.240 nan 0.000 0.498 351 V N 0.727 120.563 119.914 -0.130 0.000 2.950 351 V HA 0.050 4.168 4.120 -0.003 0.000 0.231 351 V C 2.788 178.878 176.094 -0.008 0.000 1.205 351 V CA 1.131 63.403 62.300 -0.048 0.000 1.239 351 V CB -0.303 31.483 31.823 -0.060 0.000 1.050 351 V HN 0.361 nan 8.190 nan 0.000 0.498 352 T N 1.178 115.720 114.554 -0.020 0.000 2.674 352 T HA -0.151 4.197 4.350 -0.003 0.000 0.265 352 T C 1.794 176.504 174.700 0.016 0.000 1.039 352 T CA 1.913 64.012 62.100 -0.002 0.000 1.150 352 T CB -0.341 68.521 68.868 -0.010 0.000 0.864 352 T HN 0.336 nan 8.240 nan 0.000 0.427 353 N N 1.558 120.263 118.700 0.008 0.000 2.069 353 N HA -0.055 4.683 4.740 -0.003 0.000 0.191 353 N C -0.948 174.601 175.510 0.065 0.000 1.031 353 N CA 1.274 54.337 53.050 0.021 0.000 0.852 353 N CB -1.563 36.916 38.487 -0.012 0.000 1.018 353 N HN 0.334 nan 8.380 nan 0.000 0.423 354 P HA -0.009 nan 4.420 nan 0.000 0.218 354 P C 1.019 178.405 177.300 0.145 0.000 1.149 354 P CA 1.354 64.534 63.100 0.134 0.000 0.817 354 P CB -0.024 31.746 31.700 0.117 0.000 0.785 355 A N 0.223 123.096 122.820 0.087 0.000 1.858 355 A HA -0.221 4.097 4.320 -0.003 0.000 0.216 355 A C 2.429 180.047 177.584 0.057 0.000 1.190 355 A CA 1.749 53.820 52.037 0.057 0.000 0.617 355 A CB -1.267 17.754 19.000 0.035 0.000 0.827 355 A HN 0.034 nan 8.150 nan 0.000 0.443 356 R N -1.830 118.711 120.500 0.068 0.000 2.105 356 R HA -0.173 4.166 4.340 -0.003 0.000 0.239 356 R C 1.952 178.314 176.300 0.103 0.000 1.135 356 R CA 1.899 58.037 56.100 0.064 0.000 0.967 356 R CB -0.455 29.881 30.300 0.060 0.000 0.861 356 R HN 0.465 nan 8.270 nan 0.000 0.442 357 F N 1.142 121.078 119.950 -0.024 0.000 2.102 357 F HA -0.097 4.428 4.527 -0.003 0.000 0.298 357 F C 1.767 177.544 175.800 -0.038 0.000 1.105 357 F CA 1.448 59.429 58.000 -0.031 0.000 1.239 357 F CB -0.247 38.742 39.000 -0.020 0.000 0.991 357 F HN -0.018 nan 8.300 nan 0.000 0.474 358 L N -0.471 120.733 121.223 -0.032 0.000 2.240 358 L HA -0.028 4.310 4.340 -0.003 0.000 0.211 358 L C 0.947 177.731 176.870 -0.143 0.000 1.106 358 L CA 0.184 54.931 54.840 -0.154 0.000 0.793 358 L CB -0.749 41.289 42.059 -0.035 0.000 0.927 358 L HN -0.123 nan 8.230 nan 0.000 0.446 359 S N 1.266 116.913 115.700 -0.087 0.000 2.555 359 S HA 0.084 4.552 4.470 -0.003 0.000 0.293 359 S C -2.180 172.352 174.600 -0.112 0.000 1.248 359 S CA -0.893 57.259 58.200 -0.080 0.000 1.096 359 S CB -0.066 63.104 63.200 -0.049 0.000 0.881 359 S HN -0.020 nan 8.310 nan 0.000 0.498 360 P HA 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