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 2e6v_1_B DATA FIRST_RESID 52 DATA SEQUENCE EHLKREHSLI KPYQGXXXXX MPLWDFQGST ILTSQYVRLT PDERSKEGSI DATA SEQUENCE WNHQPCFLKD WEMHVHFKVH GTXXXNLHGD GIALWYTRDR LVPGPVFGSK DATA SEQUENCE DNFHGLAIFL DTYPNDETTE RVFPYISVMV NNGSLSYDHS KDGRWTELAG DATA SEQUENCE cTADFRNRDH DTFLAVRYSR GRLTVMTDLE DKXXWKNcID ITGVRLPTGY DATA SEQUENCE YFGASAGTGD LSDNHDIISM KLFQLMVEHT PDEENIDWTK IEPSVNF 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 52 E HA 0.000 nan 4.350 nan 0.000 0.291 52 E C 0.000 176.464 176.600 -0.226 0.000 1.382 52 E CA 0.000 56.348 56.400 -0.087 0.000 0.976 52 E CB 0.000 29.577 29.700 -0.206 0.000 0.812 53 H N 1.363 120.514 119.070 0.135 0.000 2.638 53 H HA 0.398 4.953 4.556 -0.001 0.000 0.317 53 H C -0.646 174.613 175.328 -0.116 0.000 1.006 53 H CA -0.855 55.208 56.048 0.025 0.000 1.222 53 H CB 1.336 31.115 29.762 0.027 0.000 1.419 53 H HN 0.172 nan 8.280 nan 0.000 0.489 54 L N 3.943 125.010 121.223 -0.260 0.000 2.453 54 L HA 0.114 4.453 4.340 -0.001 0.000 0.272 54 L C -0.220 176.528 176.870 -0.204 0.000 1.182 54 L CA 0.085 54.578 54.840 -0.578 0.000 0.858 54 L CB 0.279 41.936 42.059 -0.670 0.000 1.120 54 L HN 0.289 nan 8.230 nan 0.000 0.474 55 K N 4.831 125.147 120.400 -0.140 0.000 2.367 55 K HA 0.238 4.558 4.320 -0.001 0.000 0.263 55 K C 0.536 177.123 176.600 -0.021 0.000 1.000 55 K CA -0.605 55.669 56.287 -0.020 0.000 0.891 55 K CB 1.516 34.075 32.500 0.099 0.000 1.117 55 K HN 0.507 nan 8.250 nan 0.000 0.443 56 R N 2.680 123.163 120.500 -0.029 0.000 2.152 56 R HA -0.138 4.202 4.340 -0.001 0.000 0.232 56 R C 1.504 177.813 176.300 0.016 0.000 1.117 56 R CA 1.710 57.813 56.100 0.004 0.000 0.981 56 R CB 0.120 30.421 30.300 0.002 0.000 0.870 56 R HN 0.676 nan 8.270 nan 0.000 0.451 57 E N -0.962 119.177 120.200 -0.101 0.000 2.274 57 E HA -0.172 4.177 4.350 -0.001 0.000 0.194 57 E C 0.059 176.481 176.600 -0.295 0.000 0.996 57 E CA 1.091 57.360 56.400 -0.219 0.000 0.840 57 E CB -0.176 29.328 29.700 -0.326 0.000 0.772 57 E HN 0.529 nan 8.360 nan 0.000 0.491 58 H N 0.334 119.492 119.070 0.146 0.000 2.475 58 H HA 0.466 5.022 4.556 -0.001 0.000 0.276 58 H C -0.345 175.182 175.328 0.333 0.000 1.126 58 H CA -0.336 55.826 56.048 0.189 0.000 1.023 58 H CB 0.580 30.433 29.762 0.151 0.000 1.669 58 H HN -0.058 nan 8.280 nan 0.000 0.573 59 S N 1.288 117.255 115.700 0.445 0.000 2.568 59 S HA 0.470 4.940 4.470 -0.001 0.000 0.302 59 S C -0.537 174.338 174.600 0.457 0.000 1.082 59 S CA -0.664 57.762 58.200 0.376 0.000 1.009 59 S CB 2.385 65.678 63.200 0.155 0.000 1.069 59 S HN 0.226 nan 8.310 nan 0.000 0.500 60 L N 3.450 124.735 121.223 0.102 0.000 2.345 60 L HA 0.693 5.032 4.340 -0.001 0.000 0.274 60 L C -1.677 175.213 176.870 0.033 0.000 0.999 60 L CA -0.065 54.642 54.840 -0.223 0.000 0.849 60 L CB 0.340 41.808 42.059 -0.986 0.000 1.220 60 L HN 0.622 nan 8.230 nan 0.000 0.422 61 I N 4.671 125.287 120.570 0.076 0.000 2.647 61 I HA 0.394 4.564 4.170 -0.001 0.000 0.295 61 I C -0.498 175.323 176.117 -0.494 0.000 1.078 61 I CA -0.962 60.307 61.300 -0.052 0.000 1.048 61 I CB 2.155 40.138 38.000 -0.029 0.000 1.239 61 I HN 0.530 nan 8.210 nan 0.000 0.421 62 K N 5.154 125.050 120.400 -0.839 0.000 2.511 62 K HA 0.104 4.424 4.320 -0.001 0.000 0.280 62 K C -2.111 174.150 176.600 -0.565 0.000 1.008 62 K CA -0.702 54.880 56.287 -1.174 0.000 1.050 62 K CB 0.224 32.350 32.500 -0.624 0.000 0.889 62 K HN 0.303 nan 8.250 nan 0.000 0.484 63 P HA 0.047 nan 4.420 nan 0.000 0.254 63 P C -1.029 176.086 177.300 -0.308 0.000 1.494 63 P CA -0.385 62.425 63.100 -0.483 0.000 0.961 63 P CB -0.352 31.233 31.700 -0.193 0.000 1.493 64 Y N -1.407 118.872 120.300 -0.035 0.000 4.032 64 Y HA -0.229 4.320 4.550 -0.001 0.000 0.230 64 Y C 1.320 177.246 175.900 0.044 0.000 1.202 64 Y CA 0.295 58.381 58.100 -0.024 0.000 1.878 64 Y CB -3.069 35.342 38.460 -0.083 0.000 1.586 64 Y HN 0.153 nan 8.280 nan 0.000 0.673 65 Q N 0.177 120.047 119.800 0.117 0.000 2.281 65 Q HA 0.249 4.589 4.340 -0.001 0.000 0.215 65 Q C 1.728 177.798 176.000 0.118 0.000 0.867 65 Q CA 0.314 56.188 55.803 0.118 0.000 0.940 65 Q CB 0.679 29.457 28.738 0.067 0.000 1.111 65 Q HN 0.545 nan 8.270 nan 0.000 0.513 73 P HA 0.310 nan 4.420 nan 0.000 0.271 73 P C 0.689 177.999 177.300 0.017 0.000 1.220 73 P CA -0.384 62.715 63.100 -0.002 0.000 0.768 73 P CB 1.456 33.166 31.700 0.016 0.000 0.848 74 L N 0.250 121.557 121.223 0.141 0.000 2.191 74 L HA -0.041 4.298 4.340 -0.001 0.000 0.212 74 L C 0.350 177.251 176.870 0.051 0.000 1.103 74 L CA 1.332 56.257 54.840 0.142 0.000 0.769 74 L CB -0.235 41.989 42.059 0.274 0.000 0.908 74 L HN 0.429 nan 8.230 nan 0.000 0.438 75 W N -1.080 120.332 121.300 0.187 0.000 2.936 75 W HA 0.391 5.051 4.660 -0.001 0.000 0.338 75 W C -0.730 175.930 176.519 0.236 0.000 1.121 75 W CA -0.756 56.731 57.345 0.236 0.000 1.209 75 W CB 1.236 30.832 29.460 0.227 0.000 1.420 75 W HN -0.252 nan 8.180 nan 0.000 0.516 76 D N 1.571 122.259 120.400 0.479 0.000 2.527 76 D HA 0.587 5.227 4.640 -0.001 0.000 0.233 76 D C -0.938 175.615 176.300 0.421 0.000 1.063 76 D CA -0.422 53.762 54.000 0.307 0.000 0.880 76 D CB 2.339 43.226 40.800 0.146 0.000 1.457 76 D HN 0.206 nan 8.370 nan 0.000 0.475 77 F N -1.218 118.853 119.950 0.203 0.000 2.650 77 F HA 0.701 5.227 4.527 -0.001 0.000 0.320 77 F C -0.792 175.091 175.800 0.139 0.000 1.091 77 F CA -0.826 57.285 58.000 0.185 0.000 0.962 77 F CB 2.029 41.107 39.000 0.129 0.000 1.363 77 F HN 0.137 nan 8.300 nan 0.000 0.482 78 Q N 0.512 120.508 119.800 0.327 0.000 2.575 78 Q HA 0.515 4.855 4.340 -0.001 0.000 0.290 78 Q C 0.039 176.163 176.000 0.206 0.000 0.963 78 Q CA -0.154 55.752 55.803 0.172 0.000 0.783 78 Q CB 2.453 31.262 28.738 0.120 0.000 1.467 78 Q HN 1.482 nan 8.270 nan 0.000 0.402 79 G N 1.086 109.969 108.800 0.138 0.000 2.556 79 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.283 79 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.283 79 G C 0.522 175.507 174.900 0.141 0.000 1.177 79 G CA 0.625 45.797 45.100 0.121 0.000 0.978 79 G HN 1.169 nan 8.290 nan 0.000 0.554 80 S N -0.173 115.602 115.700 0.125 0.000 2.603 80 S HA 0.331 4.801 4.470 -0.001 0.000 0.220 80 S C 1.025 175.691 174.600 0.110 0.000 0.967 80 S CA 1.370 59.634 58.200 0.107 0.000 0.920 80 S CB -0.192 63.059 63.200 0.086 0.000 0.773 80 S HN 1.068 nan 8.310 nan 0.000 0.529 81 T N 4.283 118.924 114.554 0.145 0.000 2.928 81 T HA 0.388 4.738 4.350 -0.001 0.000 0.305 81 T C 0.148 174.831 174.700 -0.028 0.000 1.035 81 T CA 0.104 62.248 62.100 0.074 0.000 1.145 81 T CB 0.078 69.021 68.868 0.126 0.000 0.963 81 T HN 0.567 nan 8.240 nan 0.000 0.545 82 I N 0.360 120.852 120.570 -0.129 0.000 2.730 82 I HA 0.619 4.788 4.170 -0.001 0.000 0.298 82 I C -1.119 174.821 176.117 -0.294 0.000 1.089 82 I CA -1.488 59.692 61.300 -0.200 0.000 1.041 82 I CB 1.743 39.714 38.000 -0.048 0.000 1.235 82 I HN 0.399 nan 8.210 nan 0.000 0.423 83 L N 4.801 125.801 121.223 -0.372 0.000 2.289 83 L HA 0.566 4.906 4.340 -0.001 0.000 0.285 83 L C 0.662 177.441 176.870 -0.152 0.000 1.049 83 L CA -0.391 54.283 54.840 -0.276 0.000 0.804 83 L CB 1.594 43.509 42.059 -0.240 0.000 1.195 83 L HN 0.852 nan 8.230 nan 0.000 0.428 84 T N -2.097 112.349 114.554 -0.179 0.000 2.819 84 T HA 0.279 4.629 4.350 -0.001 0.000 0.271 84 T C 1.044 175.669 174.700 -0.125 0.000 0.986 84 T CA -0.013 61.941 62.100 -0.243 0.000 0.989 84 T CB 1.372 69.881 68.868 -0.597 0.000 1.396 84 T HN 0.554 nan 8.240 nan 0.000 0.597 85 S N -0.461 115.126 115.700 -0.187 0.000 2.470 85 S HA 0.035 4.504 4.470 -0.001 0.000 0.225 85 S C 1.465 175.980 174.600 -0.142 0.000 1.006 85 S CA -0.032 58.089 58.200 -0.132 0.000 0.934 85 S CB -0.221 62.904 63.200 -0.125 0.000 0.778 85 S HN 0.609 nan 8.310 nan 0.000 0.517 86 Q N -0.007 119.666 119.800 -0.211 0.000 2.214 86 Q HA 0.323 4.662 4.340 -0.001 0.000 0.229 86 Q C -0.852 175.204 176.000 0.095 0.000 0.835 86 Q CA 0.158 55.900 55.803 -0.101 0.000 0.953 86 Q CB 0.860 29.548 28.738 -0.083 0.000 1.131 86 Q HN 0.855 nan 8.270 nan 0.000 0.501 87 Y N -3.842 116.574 120.300 0.193 0.000 2.604 87 Y HA 0.545 5.095 4.550 -0.001 0.000 0.331 87 Y C -0.944 174.849 175.900 -0.179 0.000 1.158 87 Y CA -1.717 56.417 58.100 0.056 0.000 1.056 87 Y CB 0.403 38.845 38.460 -0.031 0.000 1.330 87 Y HN -0.325 nan 8.280 nan 0.000 0.457 88 V N 3.417 123.205 119.914 -0.211 0.000 2.406 88 V HA 0.473 4.592 4.120 -0.001 0.000 0.272 88 V C 0.055 176.126 176.094 -0.039 0.000 1.043 88 V CA -0.513 61.597 62.300 -0.317 0.000 0.915 88 V CB 0.942 32.419 31.823 -0.577 0.000 0.988 88 V HN 0.771 nan 8.190 nan 0.000 0.466 89 R N 4.156 124.681 120.500 0.043 0.000 2.215 89 R HA 0.472 4.811 4.340 -0.001 0.000 0.336 89 R C 0.559 176.864 176.300 0.008 0.000 0.996 89 R CA -0.465 55.661 56.100 0.044 0.000 0.847 89 R CB 0.772 31.139 30.300 0.113 0.000 1.127 89 R HN 0.763 nan 8.270 nan 0.000 0.465 90 L N 2.142 123.381 121.223 0.027 0.000 2.044 90 L HA 0.035 4.375 4.340 -0.001 0.000 0.205 90 L C 0.920 177.846 176.870 0.092 0.000 1.075 90 L CA 1.099 55.973 54.840 0.057 0.000 0.747 90 L CB -0.159 41.936 42.059 0.061 0.000 0.903 90 L HN 0.700 nan 8.230 nan 0.000 0.435 91 T N -3.464 111.163 114.554 0.123 0.000 2.909 91 T HA 0.529 4.879 4.350 -0.001 0.000 0.299 91 T C -2.805 171.928 174.700 0.054 0.000 1.073 91 T CA -1.974 60.199 62.100 0.122 0.000 0.999 91 T CB 2.611 71.607 68.868 0.214 0.000 1.098 91 T HN -0.244 nan 8.240 nan 0.000 0.477 92 P HA 0.311 nan 4.420 nan 0.000 0.293 92 P C -0.586 176.691 177.300 -0.038 0.000 1.304 92 P CA -0.286 62.803 63.100 -0.017 0.000 0.767 92 P CB 0.536 32.239 31.700 0.006 0.000 1.247 93 D N 0.251 120.608 120.400 -0.072 0.000 2.713 93 D HA 0.129 4.769 4.640 -0.001 0.000 0.229 93 D C -0.694 175.588 176.300 -0.030 0.000 1.136 93 D CA 0.248 54.202 54.000 -0.078 0.000 1.010 93 D CB -0.716 40.021 40.800 -0.104 0.000 1.084 93 D HN 0.228 nan 8.370 nan 0.000 0.495 94 E N 0.907 121.104 120.200 -0.005 0.000 2.335 94 E HA 0.291 4.641 4.350 -0.001 0.000 0.280 94 E C -0.191 176.418 176.600 0.016 0.000 0.918 94 E CA -0.884 55.519 56.400 0.005 0.000 0.765 94 E CB 2.032 31.738 29.700 0.010 0.000 1.218 94 E HN 0.114 nan 8.360 nan 0.000 0.425 95 R N 0.642 121.147 120.500 0.009 0.000 2.811 95 R HA 0.079 4.418 4.340 -0.001 0.000 0.265 95 R C 0.008 176.317 176.300 0.016 0.000 1.026 95 R CA 0.343 56.447 56.100 0.008 0.000 1.142 95 R CB 0.159 30.456 30.300 -0.004 0.000 1.027 95 R HN 0.651 nan 8.270 nan 0.000 0.465 96 S N 0.589 116.298 115.700 0.015 0.000 3.559 96 S HA -0.130 4.340 4.470 -0.001 0.000 0.369 96 S C -0.489 174.129 174.600 0.030 0.000 0.987 96 S CA 1.070 59.279 58.200 0.016 0.000 1.187 96 S CB -0.836 62.368 63.200 0.007 0.000 0.914 96 S HN 0.406 nan 8.310 nan 0.000 0.480 97 K N 1.311 121.740 120.400 0.048 0.000 2.164 97 K HA 0.636 4.956 4.320 -0.001 0.000 0.258 97 K C 0.099 176.744 176.600 0.076 0.000 0.951 97 K CA -0.415 55.910 56.287 0.063 0.000 0.844 97 K CB 1.521 34.065 32.500 0.072 0.000 1.099 97 K HN 0.399 nan 8.250 nan 0.000 0.435 98 E N 0.046 120.293 120.200 0.079 0.000 2.278 98 E HA 0.535 4.885 4.350 -0.001 0.000 0.272 98 E C -0.983 175.684 176.600 0.111 0.000 0.890 98 E CA -0.705 55.750 56.400 0.093 0.000 0.770 98 E CB 2.271 32.018 29.700 0.078 0.000 1.212 98 E HN 0.745 nan 8.360 nan 0.000 0.415 99 G N 0.954 109.832 108.800 0.129 0.000 2.706 99 G HA2 0.577 4.537 3.960 -0.001 0.000 0.297 99 G HA3 0.577 4.537 3.960 -0.001 0.000 0.297 99 G C -1.037 173.966 174.900 0.172 0.000 1.403 99 G CA -0.619 44.571 45.100 0.150 0.000 0.954 99 G HN 0.394 nan 8.290 nan 0.000 0.500 100 S N -0.465 115.370 115.700 0.225 0.000 2.599 100 S HA 0.825 5.295 4.470 -0.001 0.000 0.287 100 S C -0.871 173.887 174.600 0.263 0.000 1.105 100 S CA -0.820 57.523 58.200 0.238 0.000 0.899 100 S CB 1.806 65.269 63.200 0.439 0.000 1.100 100 S HN 0.726 nan 8.310 nan 0.000 0.482 101 I N -0.209 120.442 120.570 0.135 0.000 2.509 101 I HA 0.665 4.835 4.170 -0.001 0.000 0.293 101 I C -1.506 174.769 176.117 0.263 0.000 1.020 101 I CA -0.516 60.954 61.300 0.284 0.000 1.088 101 I CB 1.310 39.400 38.000 0.151 0.000 1.267 101 I HN 0.732 nan 8.210 nan 0.000 0.430 102 W N 3.869 125.470 121.300 0.501 0.000 2.900 102 W HA 0.426 5.086 4.660 -0.000 0.000 0.336 102 W C -0.006 176.557 176.519 0.074 0.000 1.064 102 W CA -0.403 57.127 57.345 0.308 0.000 1.237 102 W CB 1.533 31.020 29.460 0.044 0.000 1.391 102 W HN 0.487 nan 8.180 nan 0.000 0.468 103 N N 1.730 120.264 118.700 -0.277 0.000 2.458 103 N HA -0.093 4.647 4.740 -0.001 0.000 0.258 103 N C 0.790 176.193 175.510 -0.178 0.000 1.219 103 N CA 0.281 52.761 53.050 -0.950 0.000 0.902 103 N CB 0.735 38.557 38.487 -1.109 0.000 1.076 103 N HN 0.701 nan 8.380 nan 0.000 0.455 104 H N 1.594 120.530 119.070 -0.223 0.000 2.497 104 H HA 0.131 4.686 4.556 -0.001 0.000 0.282 104 H C 0.133 175.520 175.328 0.098 0.000 1.003 104 H CA 0.828 56.839 56.048 -0.061 0.000 1.307 104 H CB 0.461 30.198 29.762 -0.042 0.000 1.437 104 H HN 0.514 nan 8.280 nan 0.000 0.544 105 Q N 2.049 121.950 119.800 0.169 0.000 2.288 105 Q HA 0.187 4.526 4.340 -0.001 0.000 0.258 105 Q C -2.389 173.763 176.000 0.253 0.000 0.957 105 Q CA -2.028 53.907 55.803 0.220 0.000 0.919 105 Q CB 1.370 30.208 28.738 0.167 0.000 1.185 105 Q HN 0.317 nan 8.270 nan 0.000 0.408 106 P HA 0.007 nan 4.420 nan 0.000 0.268 106 P C -0.571 176.513 177.300 -0.360 0.000 1.205 106 P CA -0.244 62.576 63.100 -0.468 0.000 0.771 106 P CB 0.572 31.905 31.700 -0.611 0.000 0.858 107 C N 4.231 123.155 119.300 -0.626 0.000 2.319 107 C HA 0.507 4.966 4.460 -0.001 0.000 0.335 107 C C 0.389 175.068 174.990 -0.518 0.000 1.274 107 C CA -0.341 58.358 59.018 -0.532 0.000 1.806 107 C CB -1.412 25.926 27.740 -0.670 0.000 2.329 107 C HN 0.567 nan 8.230 nan 0.000 0.524 108 F N 4.375 124.350 119.950 0.042 0.000 2.698 108 F HA 0.370 4.897 4.527 -0.001 0.000 0.304 108 F C 0.595 176.436 175.800 0.069 0.000 1.108 108 F CA -0.344 57.689 58.000 0.055 0.000 1.263 108 F CB 0.076 39.099 39.000 0.038 0.000 1.013 108 F HN 0.376 nan 8.300 nan 0.000 0.532 109 L N 0.878 122.240 121.223 0.231 0.000 2.380 109 L HA 0.182 4.522 4.340 -0.001 0.000 0.273 109 L C 1.305 178.341 176.870 0.278 0.000 1.138 109 L CA -0.033 54.958 54.840 0.252 0.000 0.832 109 L CB 1.137 43.397 42.059 0.334 0.000 1.124 109 L HN 0.107 nan 8.230 nan 0.000 0.454 110 K N 0.873 121.315 120.400 0.071 0.000 2.186 110 K HA 0.015 4.334 4.320 -0.001 0.000 0.202 110 K C -0.565 176.028 176.600 -0.012 0.000 1.052 110 K CA 0.817 57.051 56.287 -0.089 0.000 0.965 110 K CB 0.232 32.386 32.500 -0.577 0.000 0.746 110 K HN 0.645 nan 8.250 nan 0.000 0.457 111 D N -0.101 120.322 120.400 0.039 0.000 2.696 111 D HA 0.272 4.911 4.640 -0.001 0.000 0.251 111 D C -0.923 175.435 176.300 0.097 0.000 1.188 111 D CA -0.725 53.213 54.000 -0.104 0.000 0.876 111 D CB 1.043 41.786 40.800 -0.095 0.000 1.334 111 D HN 0.142 nan 8.370 nan 0.000 0.540 112 W N 0.710 122.050 121.300 0.067 0.000 3.005 112 W HA 0.635 5.295 4.660 -0.001 0.000 0.343 112 W C -1.625 174.939 176.519 0.076 0.000 1.243 112 W CA -0.975 56.427 57.345 0.096 0.000 1.186 112 W CB 1.453 30.995 29.460 0.137 0.000 1.453 112 W HN 0.339 nan 8.180 nan 0.000 0.575 113 E N 1.934 122.453 120.200 0.532 0.000 2.302 113 E HA 0.395 4.744 4.350 -0.001 0.000 0.263 113 E C -1.711 175.113 176.600 0.374 0.000 0.897 113 E CA -0.759 55.861 56.400 0.366 0.000 0.809 113 E CB 1.915 31.683 29.700 0.113 0.000 1.270 113 E HN 0.406 nan 8.360 nan 0.000 0.410 114 M N 4.790 124.608 119.600 0.364 0.000 2.080 114 M HA 0.274 4.754 4.480 -0.001 0.000 0.350 114 M C -1.549 174.939 176.300 0.313 0.000 1.173 114 M CA -0.160 55.254 55.300 0.189 0.000 1.052 114 M CB 0.571 33.138 32.600 -0.056 0.000 1.577 114 M HN 0.475 nan 8.290 nan 0.000 0.455 115 H N 4.007 123.176 119.070 0.165 0.000 2.552 115 H HA 0.506 5.062 4.556 -0.001 0.000 0.311 115 H C -0.976 174.514 175.328 0.271 0.000 1.071 115 H CA -0.991 55.187 56.048 0.217 0.000 1.307 115 H CB 0.997 30.923 29.762 0.273 0.000 1.416 115 H HN 0.423 nan 8.280 nan 0.000 0.464 116 V N 4.273 124.424 119.914 0.396 0.000 2.357 116 V HA 0.026 4.146 4.120 -0.001 0.000 0.284 116 V C -0.023 176.385 176.094 0.524 0.000 1.018 116 V CA -0.566 61.956 62.300 0.369 0.000 0.841 116 V CB 0.980 32.931 31.823 0.213 0.000 0.991 116 V HN 0.804 nan 8.190 nan 0.000 0.437 117 H N 6.012 125.286 119.070 0.341 0.000 2.723 117 H HA 0.548 5.104 4.556 -0.001 0.000 0.294 117 H C -0.711 174.623 175.328 0.010 0.000 1.079 117 H CA -0.616 55.453 56.048 0.035 0.000 1.411 117 H CB 0.475 30.270 29.762 0.054 0.000 1.439 117 H HN 0.629 nan 8.280 nan 0.000 0.474 118 F N 2.402 122.393 119.950 0.069 0.000 2.620 118 F HA 0.576 5.103 4.527 -0.001 0.000 0.320 118 F C -1.606 174.166 175.800 -0.046 0.000 1.069 118 F CA -1.441 56.537 58.000 -0.036 0.000 0.953 118 F CB 1.559 40.497 39.000 -0.103 0.000 1.322 118 F HN 0.300 nan 8.300 nan 0.000 0.479 119 K N 2.088 122.514 120.400 0.043 0.000 2.565 119 K HA 0.669 4.989 4.320 -0.001 0.000 0.249 119 K C -2.325 174.420 176.600 0.242 0.000 0.958 119 K CA -0.674 55.606 56.287 -0.011 0.000 0.806 119 K CB 2.291 34.702 32.500 -0.148 0.000 1.194 119 K HN 0.720 nan 8.250 nan 0.000 0.434 120 V N 4.807 124.901 119.914 0.300 0.000 2.417 120 V HA 0.531 4.651 4.120 -0.001 0.000 0.291 120 V C -0.926 175.278 176.094 0.182 0.000 1.024 120 V CA -0.643 61.807 62.300 0.249 0.000 0.861 120 V CB 1.027 33.102 31.823 0.420 0.000 0.985 120 V HN 1.007 nan 8.190 nan 0.000 0.436 121 H N 1.932 120.924 119.070 -0.130 0.000 3.094 121 H HA 0.899 5.455 4.556 -0.001 0.000 0.346 121 H C -0.321 174.915 175.328 -0.155 0.000 1.238 121 H CA -0.225 55.739 56.048 -0.140 0.000 1.209 121 H CB 1.909 31.594 29.762 -0.128 0.000 1.911 121 H HN 0.965 nan 8.280 nan 0.000 0.540 122 G N 0.175 108.919 108.800 -0.092 0.000 2.348 122 G HA2 0.491 4.451 3.960 -0.001 0.000 0.296 122 G HA3 0.491 4.451 3.960 -0.001 0.000 0.296 122 G C -1.083 173.797 174.900 -0.035 0.000 1.258 122 G CA -0.325 44.714 45.100 -0.103 0.000 0.868 122 G HN 1.092 nan 8.290 nan 0.000 0.488 128 L N 3.912 125.045 121.223 -0.150 0.000 2.956 128 L HA 0.359 4.699 4.340 -0.001 0.000 0.232 128 L C -0.007 176.798 176.870 -0.107 0.000 1.291 128 L CA 0.135 54.893 54.840 -0.136 0.000 1.122 128 L CB -1.141 40.888 42.059 -0.050 0.000 1.461 128 L HN 0.258 nan 8.230 nan 0.000 0.470 129 H N -1.863 117.192 119.070 -0.025 0.000 2.985 129 H HA 0.875 5.431 4.556 -0.001 0.000 0.360 129 H C -0.520 174.806 175.328 -0.002 0.000 1.221 129 H CA -0.734 55.300 56.048 -0.022 0.000 1.121 129 H CB 2.804 32.575 29.762 0.015 0.000 1.854 129 H HN 0.117 nan 8.280 nan 0.000 0.551 130 G N -0.224 108.713 108.800 0.229 0.000 2.342 130 G HA2 0.093 4.053 3.960 -0.001 0.000 0.297 130 G HA3 0.093 4.053 3.960 -0.001 0.000 0.297 130 G C -0.934 174.193 174.900 0.378 0.000 1.313 130 G CA -0.401 44.869 45.100 0.284 0.000 0.830 130 G HN 0.540 nan 8.290 nan 0.000 0.506 131 D N -0.679 119.967 120.400 0.409 0.000 2.380 131 D HA 0.392 5.031 4.640 -0.001 0.000 0.212 131 D C 1.196 177.849 176.300 0.587 0.000 1.021 131 D CA 1.634 55.889 54.000 0.425 0.000 0.884 131 D CB 1.468 42.458 40.800 0.316 0.000 1.001 131 D HN 1.170 nan 8.370 nan 0.000 0.506 132 G N 0.355 109.413 108.800 0.430 0.000 2.359 132 G HA2 0.102 4.062 3.960 -0.001 0.000 0.303 132 G HA3 0.102 4.062 3.960 -0.001 0.000 0.303 132 G C -1.622 173.169 174.900 -0.183 0.000 1.293 132 G CA -0.907 44.346 45.100 0.256 0.000 0.964 132 G HN 0.025 nan 8.290 nan 0.000 0.531 133 I N 0.847 121.234 120.570 -0.304 0.000 2.474 133 I HA 0.659 4.828 4.170 -0.001 0.000 0.294 133 I C 0.547 176.317 176.117 -0.578 0.000 1.005 133 I CA -0.895 60.173 61.300 -0.386 0.000 1.113 133 I CB 2.010 39.807 38.000 -0.337 0.000 1.289 133 I HN 0.920 nan 8.210 nan 0.000 0.436 134 A N 7.364 129.911 122.820 -0.454 0.000 2.318 134 A HA 0.829 5.149 4.320 -0.001 0.000 0.324 134 A C -0.852 176.317 177.584 -0.691 0.000 1.170 134 A CA -0.510 51.153 52.037 -0.623 0.000 0.810 134 A CB 0.856 19.560 19.000 -0.494 0.000 1.198 134 A HN 0.656 nan 8.150 nan 0.000 0.484 135 L N 1.121 121.872 121.223 -0.786 0.000 2.325 135 L HA 0.632 4.972 4.340 -0.001 0.000 0.278 135 L C -1.111 175.369 176.870 -0.651 0.000 1.023 135 L CA -0.438 54.072 54.840 -0.549 0.000 0.811 135 L CB 1.494 43.365 42.059 -0.313 0.000 1.249 135 L HN 0.821 nan 8.230 nan 0.000 0.431 136 W N 1.668 122.899 121.300 -0.115 0.000 2.883 136 W HA 0.412 5.072 4.660 -0.000 0.000 0.335 136 W C -1.046 175.557 176.519 0.140 0.000 1.083 136 W CA -0.530 56.788 57.345 -0.046 0.000 1.233 136 W CB 1.504 30.896 29.460 -0.113 0.000 1.412 136 W HN 0.220 nan 8.180 nan 0.000 0.490 137 Y N 3.961 124.425 120.300 0.274 0.000 2.526 137 Y HA 0.578 5.128 4.550 -0.001 0.000 0.328 137 Y C -0.244 175.829 175.900 0.288 0.000 0.995 137 Y CA -0.626 57.519 58.100 0.075 0.000 1.304 137 Y CB 0.606 39.001 38.460 -0.108 0.000 1.096 137 Y HN 0.406 nan 8.280 nan 0.000 0.499 138 T N 1.229 115.799 114.554 0.027 0.000 2.838 138 T HA 0.390 4.740 4.350 -0.001 0.000 0.292 138 T C 0.656 174.901 174.700 -0.760 0.000 1.113 138 T CA -1.034 60.974 62.100 -0.153 0.000 1.008 138 T CB 2.205 71.145 68.868 0.121 0.000 1.259 138 T HN 0.591 nan 8.240 nan 0.000 0.520 139 R N 0.026 119.852 120.500 -1.124 0.000 2.062 139 R HA 0.017 4.357 4.340 -0.001 0.000 0.229 139 R C -0.436 175.626 176.300 -0.396 0.000 1.128 139 R CA 1.011 56.447 56.100 -1.107 0.000 0.960 139 R CB -0.142 29.651 30.300 -0.846 0.000 0.855 139 R HN 0.686 nan 8.270 nan 0.000 0.432 140 D N 1.294 121.478 120.400 -0.361 0.000 2.193 140 D HA 0.120 4.760 4.640 -0.001 0.000 0.244 140 D C -0.418 175.418 176.300 -0.774 0.000 1.064 140 D CA -0.249 53.499 54.000 -0.420 0.000 0.845 140 D CB 1.582 42.182 40.800 -0.333 0.000 1.148 140 D HN 0.304 nan 8.370 nan 0.000 0.464 141 R N 1.059 120.961 120.500 -0.997 0.000 2.720 141 R HA 0.566 4.906 4.340 -0.001 0.000 0.272 141 R C 0.348 175.824 176.300 -1.374 0.000 0.991 141 R CA -0.875 54.209 56.100 -1.694 0.000 1.010 141 R CB 1.328 30.821 30.300 -1.346 0.000 1.141 141 R HN 0.410 nan 8.270 nan 0.000 0.494 142 L N 0.250 120.412 121.223 -1.769 0.000 3.717 142 L HA -0.164 4.175 4.340 -0.001 0.000 0.414 142 L C -1.112 175.472 176.870 -0.477 0.000 1.228 142 L CA 0.152 54.534 54.840 -0.762 0.000 0.918 142 L CB -1.100 40.707 42.059 -0.419 0.000 1.865 142 L HN 0.474 nan 8.230 nan 0.000 0.922 143 V N 0.568 120.180 119.914 -0.503 0.000 2.409 143 V HA 0.474 4.594 4.120 -0.001 0.000 0.291 143 V C -1.621 174.374 176.094 -0.165 0.000 1.020 143 V CA -1.129 60.997 62.300 -0.289 0.000 0.848 143 V CB 1.822 33.468 31.823 -0.296 0.000 0.990 143 V HN 0.033 nan 8.190 nan 0.000 0.430 144 P HA 0.672 nan 4.420 nan 0.000 0.276 144 P C -0.048 177.241 177.300 -0.017 0.000 1.252 144 P CA 0.008 63.099 63.100 -0.015 0.000 0.802 144 P CB 1.825 33.528 31.700 0.005 0.000 1.035 145 G N -0.207 108.602 108.800 0.015 0.000 2.328 145 G HA2 0.294 4.254 3.960 -0.001 0.000 0.295 145 G HA3 0.294 4.254 3.960 -0.001 0.000 0.295 145 G C -2.851 172.068 174.900 0.032 0.000 1.413 145 G CA -0.706 44.406 45.100 0.019 0.000 0.817 145 G HN 0.253 nan 8.290 nan 0.000 0.546 146 P HA 0.145 nan 4.420 nan 0.000 0.249 146 P C 0.325 177.591 177.300 -0.056 0.000 1.229 146 P CA 0.242 63.318 63.100 -0.040 0.000 0.788 146 P CB 0.419 32.088 31.700 -0.052 0.000 1.072 147 V N 1.916 121.871 119.914 0.068 0.000 2.284 147 V HA 0.176 4.296 4.120 -0.001 0.000 0.260 147 V C 0.328 176.575 176.094 0.255 0.000 1.084 147 V CA -0.447 61.901 62.300 0.081 0.000 0.894 147 V CB -1.826 30.175 31.823 0.296 0.000 1.119 147 V HN 0.042 nan 8.190 nan 0.000 0.484 148 F N 3.234 123.229 119.950 0.076 0.000 3.019 148 F HA -0.240 4.286 4.527 -0.001 0.000 0.259 148 F C 1.653 177.540 175.800 0.145 0.000 0.976 148 F CA 1.113 59.165 58.000 0.085 0.000 0.876 148 F CB -1.670 37.363 39.000 0.055 0.000 0.784 148 F HN 0.788 nan 8.300 nan 0.000 0.786 149 G N -0.896 108.028 108.800 0.207 0.000 2.157 149 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.248 149 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.248 149 G C 0.146 175.162 174.900 0.192 0.000 0.979 149 G CA 0.265 45.473 45.100 0.180 0.000 0.650 149 G HN 0.997 nan 8.290 nan 0.000 0.529 150 S N -0.495 115.328 115.700 0.205 0.000 2.667 150 S HA 0.667 5.137 4.470 -0.001 0.000 0.292 150 S C 0.401 174.978 174.600 -0.039 0.000 1.126 150 S CA 0.092 58.304 58.200 0.020 0.000 0.881 150 S CB 0.958 64.016 63.200 -0.236 0.000 1.132 150 S HN 0.958 nan 8.310 nan 0.000 0.492 151 K N 1.774 122.099 120.400 -0.125 0.000 2.524 151 K HA 0.029 4.348 4.320 -0.001 0.000 0.279 151 K C -0.300 176.372 176.600 0.120 0.000 0.993 151 K CA -0.010 56.261 56.287 -0.028 0.000 1.030 151 K CB 0.124 32.588 32.500 -0.059 0.000 0.891 151 K HN 0.483 nan 8.250 nan 0.000 0.488 152 D N 1.956 122.475 120.400 0.198 0.000 2.384 152 D HA 0.039 4.679 4.640 -0.001 0.000 0.244 152 D C -0.388 176.090 176.300 0.296 0.000 1.251 152 D CA 0.060 54.266 54.000 0.342 0.000 0.961 152 D CB 0.181 41.126 40.800 0.242 0.000 1.116 152 D HN 0.768 nan 8.370 nan 0.000 0.484 153 N N -0.304 118.539 118.700 0.239 0.000 2.738 153 N HA -0.232 4.508 4.740 -0.001 0.000 0.249 153 N C -0.908 174.565 175.510 -0.062 0.000 1.047 153 N CA 0.700 53.748 53.050 -0.004 0.000 0.707 153 N CB -1.452 37.043 38.487 0.013 0.000 0.937 153 N HN 0.299 nan 8.380 nan 0.000 0.545 154 F N -1.530 118.425 119.950 0.009 0.000 2.408 154 F HA 0.608 5.134 4.527 -0.001 0.000 0.325 154 F C 0.668 176.421 175.800 -0.080 0.000 1.082 154 F CA -0.982 57.018 58.000 -0.000 0.000 1.032 154 F CB 0.910 39.940 39.000 0.049 0.000 1.259 154 F HN 0.014 nan 8.300 nan 0.000 0.503 155 H N 1.202 120.358 119.070 0.144 0.000 2.541 155 H HA 0.561 5.117 4.556 -0.001 0.000 0.316 155 H C 0.507 175.969 175.328 0.224 0.000 1.043 155 H CA 0.053 56.151 56.048 0.083 0.000 1.232 155 H CB 0.847 30.596 29.762 -0.022 0.000 1.406 155 H HN 1.096 nan 8.280 nan 0.000 0.469 156 G N 2.132 111.212 108.800 0.467 0.000 2.301 156 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.194 156 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.194 156 G C -1.703 173.532 174.900 0.557 0.000 1.266 156 G CA -0.650 44.797 45.100 0.579 0.000 1.210 156 G HN 0.520 nan 8.290 nan 0.000 0.524 157 L N 0.948 122.497 121.223 0.545 0.000 2.341 157 L HA 0.926 5.265 4.340 -0.001 0.000 0.278 157 L C 0.239 177.246 176.870 0.229 0.000 1.005 157 L CA 0.130 55.198 54.840 0.381 0.000 0.818 157 L CB 1.400 43.641 42.059 0.303 0.000 1.259 157 L HN 1.932 nan 8.230 nan 0.000 0.418 158 A N 5.703 128.495 122.820 -0.047 0.000 2.343 158 A HA 0.817 5.137 4.320 -0.001 0.000 0.316 158 A C -1.131 175.960 177.584 -0.822 0.000 1.104 158 A CA -0.408 51.187 52.037 -0.737 0.000 0.768 158 A CB 0.774 19.003 19.000 -1.286 0.000 1.213 158 A HN 0.620 nan 8.150 nan 0.000 0.456 159 I N 2.340 122.417 120.570 -0.821 0.000 2.362 159 I HA 0.466 4.635 4.170 -0.001 0.000 0.289 159 I C -1.135 174.526 176.117 -0.761 0.000 0.994 159 I CA -0.027 60.897 61.300 -0.627 0.000 1.158 159 I CB 1.153 38.937 38.000 -0.360 0.000 1.315 159 I HN 0.460 nan 8.210 nan 0.000 0.451 160 F N 6.574 126.290 119.950 -0.390 0.000 2.436 160 F HA 0.537 5.063 4.527 -0.001 0.000 0.340 160 F C -0.362 175.206 175.800 -0.386 0.000 1.113 160 F CA -0.948 56.731 58.000 -0.535 0.000 1.022 160 F CB 1.289 40.077 39.000 -0.354 0.000 1.128 160 F HN 0.114 nan 8.300 nan 0.000 0.466 161 L N 3.686 124.729 121.223 -0.299 0.000 2.335 161 L HA 0.327 4.667 4.340 -0.001 0.000 0.268 161 L C -0.479 176.479 176.870 0.147 0.000 1.037 161 L CA -0.237 54.541 54.840 -0.103 0.000 0.895 161 L CB 0.418 42.167 42.059 -0.518 0.000 1.266 161 L HN 0.399 nan 8.230 nan 0.000 0.439 162 D N 0.410 121.018 120.400 0.347 0.000 2.232 162 D HA 0.317 4.956 4.640 -0.001 0.000 0.242 162 D C 1.022 177.687 176.300 0.608 0.000 1.093 162 D CA -0.105 54.199 54.000 0.508 0.000 0.845 162 D CB 1.670 42.851 40.800 0.635 0.000 1.124 162 D HN 0.538 nan 8.370 nan 0.000 0.467 163 T N 0.766 115.652 114.554 0.553 0.000 2.990 163 T HA 0.082 4.432 4.350 -0.001 0.000 0.249 163 T C 0.439 175.365 174.700 0.377 0.000 1.039 163 T CA 0.006 62.398 62.100 0.487 0.000 1.036 163 T CB -0.075 69.110 68.868 0.528 0.000 0.994 163 T HN 0.364 nan 8.240 nan 0.000 0.489 164 Y N 3.073 123.407 120.300 0.057 0.000 2.350 164 Y HA 0.545 5.095 4.550 -0.001 0.000 0.338 164 Y C -3.142 172.357 175.900 -0.668 0.000 0.961 164 Y CA -3.397 54.544 58.100 -0.265 0.000 1.100 164 Y CB 2.018 40.410 38.460 -0.114 0.000 1.179 164 Y HN -0.114 nan 8.280 nan 0.000 0.454 165 P HA 0.185 nan 4.420 nan 0.000 0.268 165 P C -0.551 175.948 177.300 -1.336 0.000 1.282 165 P CA 0.394 62.552 63.100 -1.569 0.000 0.880 165 P CB 0.533 31.582 31.700 -1.085 0.000 0.971 166 N N 0.891 119.105 118.700 -0.809 0.000 2.396 166 N HA -0.101 4.638 4.740 -0.001 0.000 0.180 166 N C 0.485 175.824 175.510 -0.285 0.000 1.028 166 N CA 0.879 53.667 53.050 -0.436 0.000 0.893 166 N CB -0.172 38.133 38.487 -0.303 0.000 0.967 166 N HN 0.387 nan 8.380 nan 0.000 0.440 167 D N 0.618 120.853 120.400 -0.275 0.000 2.411 167 D HA 0.069 4.708 4.640 -0.001 0.000 0.225 167 D C 0.342 176.556 176.300 -0.143 0.000 1.156 167 D CA -0.000 53.914 54.000 -0.143 0.000 0.874 167 D CB 0.542 41.297 40.800 -0.075 0.000 1.034 167 D HN 0.141 nan 8.370 nan 0.000 0.502 168 E N 0.986 121.121 120.200 -0.108 0.000 2.118 168 E HA -0.169 4.181 4.350 -0.001 0.000 0.195 168 E C 1.600 178.165 176.600 -0.057 0.000 0.992 168 E CA 1.408 57.755 56.400 -0.088 0.000 0.804 168 E CB 0.149 29.816 29.700 -0.054 0.000 0.741 168 E HN 0.579 nan 8.360 nan 0.000 0.458 169 T N -1.188 113.345 114.554 -0.036 0.000 3.160 169 T HA -0.032 4.317 4.350 -0.001 0.000 0.257 169 T C 0.872 175.564 174.700 -0.013 0.000 1.147 169 T CA 0.312 62.402 62.100 -0.017 0.000 1.064 169 T CB -0.083 68.784 68.868 -0.001 0.000 0.949 169 T HN -0.105 nan 8.240 nan 0.000 0.526 170 T N 2.063 116.605 114.554 -0.020 0.000 2.918 170 T HA 0.129 4.478 4.350 -0.001 0.000 0.302 170 T C 1.283 175.986 174.700 0.005 0.000 1.045 170 T CA -0.340 61.759 62.100 -0.001 0.000 1.114 170 T CB 0.871 69.760 68.868 0.034 0.000 0.965 170 T HN 0.509 nan 8.240 nan 0.000 0.540 171 E N 4.431 124.625 120.200 -0.010 0.000 2.447 171 E HA -0.009 4.341 4.350 -0.001 0.000 0.195 171 E C 0.862 177.447 176.600 -0.024 0.000 1.028 171 E CA 0.071 56.463 56.400 -0.014 0.000 0.876 171 E CB -0.020 29.664 29.700 -0.026 0.000 0.885 171 E HN 0.607 nan 8.360 nan 0.000 0.500 172 R N 1.017 121.485 120.500 -0.053 0.000 2.570 172 R HA 0.164 4.504 4.340 -0.001 0.000 0.277 172 R C -0.642 175.621 176.300 -0.062 0.000 1.039 172 R CA -0.107 55.888 56.100 -0.175 0.000 1.065 172 R CB 0.717 30.770 30.300 -0.411 0.000 0.964 172 R HN -0.099 nan 8.270 nan 0.000 0.428 173 V N 6.395 126.247 119.914 -0.103 0.000 2.364 173 V HA 0.266 4.386 4.120 -0.001 0.000 0.272 173 V C -0.218 175.843 176.094 -0.055 0.000 1.036 173 V CA -0.331 61.979 62.300 0.016 0.000 0.880 173 V CB 0.377 32.222 31.823 0.036 0.000 0.991 173 V HN 0.545 nan 8.190 nan 0.000 0.460 174 F N 5.090 125.071 119.950 0.052 0.000 2.378 174 F HA 0.564 5.091 4.527 -0.001 0.000 0.325 174 F C -1.672 174.142 175.800 0.023 0.000 1.097 174 F CA -2.440 55.605 58.000 0.074 0.000 1.079 174 F CB 0.485 39.515 39.000 0.050 0.000 1.240 174 F HN 0.322 nan 8.300 nan 0.000 0.519 175 P HA 0.025 nan 4.420 nan 0.000 0.268 175 P C -1.579 175.766 177.300 0.074 0.000 1.204 175 P CA 0.138 63.288 63.100 0.083 0.000 0.768 175 P CB 0.202 31.551 31.700 -0.586 0.000 0.842 176 Y N 2.896 123.185 120.300 -0.019 0.000 2.364 176 Y HA 0.517 5.066 4.550 -0.001 0.000 0.340 176 Y C -0.427 175.525 175.900 0.086 0.000 0.975 176 Y CA -0.751 57.260 58.100 -0.148 0.000 1.089 176 Y CB 1.024 39.129 38.460 -0.591 0.000 1.192 176 Y HN 0.216 nan 8.280 nan 0.000 0.454 177 I N 5.922 126.329 120.570 -0.273 0.000 2.354 177 I HA 0.473 4.643 4.170 -0.001 0.000 0.292 177 I C -0.499 175.454 176.117 -0.273 0.000 0.989 177 I CA -0.388 60.823 61.300 -0.148 0.000 1.188 177 I CB 1.342 39.285 38.000 -0.095 0.000 1.342 177 I HN 0.660 nan 8.210 nan 0.000 0.457 178 S N 5.276 120.964 115.700 -0.021 0.000 2.661 178 S HA 0.848 5.317 4.470 -0.001 0.000 0.285 178 S C -0.662 173.941 174.600 0.005 0.000 1.138 178 S CA -0.809 57.427 58.200 0.060 0.000 0.855 178 S CB 2.158 65.558 63.200 0.332 0.000 1.136 178 S HN 0.459 nan 8.310 nan 0.000 0.484 179 V N -1.372 118.550 119.914 0.014 0.000 2.769 179 V HA 0.826 4.945 4.120 -0.001 0.000 0.312 179 V C -0.636 175.483 176.094 0.042 0.000 1.061 179 V CA -0.802 61.458 62.300 -0.066 0.000 0.931 179 V CB 1.490 33.283 31.823 -0.051 0.000 1.010 179 V HN 1.107 nan 8.190 nan 0.000 0.433 180 M N 3.876 123.480 119.600 0.006 0.000 2.393 180 M HA 0.773 5.253 4.480 -0.001 0.000 0.299 180 M C -1.977 174.452 176.300 0.214 0.000 1.103 180 M CA -0.535 54.887 55.300 0.203 0.000 0.910 180 M CB 2.229 35.098 32.600 0.447 0.000 1.659 180 M HN 0.664 nan 8.290 nan 0.000 0.445 181 V N 4.217 124.245 119.914 0.189 0.000 2.513 181 V HA 0.639 4.759 4.120 -0.001 0.000 0.299 181 V C -0.604 175.543 176.094 0.088 0.000 1.035 181 V CA -0.682 61.722 62.300 0.173 0.000 0.889 181 V CB 1.949 33.848 31.823 0.127 0.000 0.988 181 V HN 0.884 nan 8.190 nan 0.000 0.440 182 N N 2.704 121.413 118.700 0.016 0.000 2.264 182 N HA 0.358 5.098 4.740 -0.001 0.000 0.288 182 N C -0.429 174.981 175.510 -0.167 0.000 1.094 182 N CA -0.556 52.357 53.050 -0.228 0.000 0.817 182 N CB 2.107 40.081 38.487 -0.855 0.000 1.604 182 N HN 0.682 nan 8.380 nan 0.000 0.473 183 N N 1.681 120.265 118.700 -0.193 0.000 2.282 183 N HA 0.232 4.972 4.740 -0.001 0.000 0.240 183 N C 0.811 176.053 175.510 -0.447 0.000 1.182 183 N CA 0.373 53.338 53.050 -0.142 0.000 0.874 183 N CB 0.194 38.682 38.487 0.001 0.000 1.126 183 N HN 0.783 nan 8.380 nan 0.000 0.516 184 G N 0.044 108.413 108.800 -0.717 0.000 2.195 184 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.246 184 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.246 184 G C 0.902 175.637 174.900 -0.275 0.000 0.984 184 G CA 0.575 45.246 45.100 -0.715 0.000 0.633 184 G HN 0.754 nan 8.290 nan 0.000 0.525 185 S N -0.595 114.989 115.700 -0.193 0.000 2.524 185 S HA 0.550 5.020 4.470 -0.001 0.000 0.216 185 S C 0.917 175.478 174.600 -0.065 0.000 0.987 185 S CA 0.105 58.253 58.200 -0.087 0.000 0.909 185 S CB 0.207 63.381 63.200 -0.044 0.000 0.781 185 S HN 0.528 nan 8.310 nan 0.000 0.521 186 L N 1.598 122.759 121.223 -0.103 0.000 2.322 186 L HA 0.570 4.910 4.340 -0.001 0.000 0.279 186 L C -0.121 176.763 176.870 0.023 0.000 1.036 186 L CA -0.584 54.240 54.840 -0.026 0.000 0.807 186 L CB 1.817 43.873 42.059 -0.005 0.000 1.226 186 L HN 0.058 nan 8.230 nan 0.000 0.433 187 S N 1.359 117.117 115.700 0.097 0.000 2.433 187 S HA 0.281 4.751 4.470 -0.001 0.000 0.310 187 S C -0.735 174.017 174.600 0.252 0.000 1.097 187 S CA -0.464 57.835 58.200 0.165 0.000 1.103 187 S CB 0.321 63.584 63.200 0.106 0.000 0.992 187 S HN 0.360 nan 8.310 nan 0.000 0.469 188 Y N 5.394 125.842 120.300 0.247 0.000 2.677 188 Y HA 0.056 4.606 4.550 -0.001 0.000 0.335 188 Y C 0.253 176.265 175.900 0.187 0.000 1.162 188 Y CA -0.866 57.398 58.100 0.273 0.000 1.483 188 Y CB 0.192 38.854 38.460 0.337 0.000 1.209 188 Y HN 0.584 nan 8.280 nan 0.000 0.528 189 D N 4.603 124.832 120.400 -0.284 0.000 2.455 189 D HA -0.032 4.608 4.640 -0.001 0.000 0.234 189 D C 0.828 176.822 176.300 -0.510 0.000 1.224 189 D CA 0.098 53.945 54.000 -0.255 0.000 0.999 189 D CB -0.068 40.691 40.800 -0.068 0.000 1.072 189 D HN 0.888 nan 8.370 nan 0.000 0.514 190 H N 2.338 121.121 119.070 -0.479 0.000 2.321 190 H HA -0.181 4.375 4.556 -0.001 0.000 0.300 190 H C 1.928 177.146 175.328 -0.183 0.000 1.087 190 H CA 2.448 58.272 56.048 -0.373 0.000 1.319 190 H CB 0.218 29.930 29.762 -0.084 0.000 1.379 190 H HN 0.351 nan 8.280 nan 0.000 0.501 191 S N -0.707 114.939 115.700 -0.091 0.000 2.500 191 S HA -0.059 4.411 4.470 -0.001 0.000 0.239 191 S C 1.314 175.840 174.600 -0.123 0.000 0.989 191 S CA 0.759 58.905 58.200 -0.089 0.000 0.951 191 S CB -0.005 63.190 63.200 -0.008 0.000 0.759 191 S HN 0.290 nan 8.310 nan 0.000 0.523 192 K N 0.961 121.280 120.400 -0.135 0.000 2.438 192 K HA 0.188 4.507 4.320 -0.001 0.000 0.205 192 K C -0.396 176.164 176.600 -0.067 0.000 1.033 192 K CA 0.123 56.377 56.287 -0.055 0.000 1.089 192 K CB 0.009 32.549 32.500 0.066 0.000 0.857 192 K HN 0.318 nan 8.250 nan 0.000 0.522 193 D N 0.917 121.227 120.400 -0.150 0.000 2.772 193 D HA -0.167 4.473 4.640 -0.001 0.000 0.233 193 D C 0.611 176.952 176.300 0.068 0.000 1.143 193 D CA 1.204 55.209 54.000 0.009 0.000 0.700 193 D CB -1.403 39.525 40.800 0.214 0.000 1.076 193 D HN 0.494 nan 8.370 nan 0.000 0.430 194 G N 0.561 109.241 108.800 -0.200 0.000 2.249 194 G HA2 -0.439 3.521 3.960 -0.001 0.000 0.273 194 G HA3 -0.439 3.521 3.960 -0.001 0.000 0.273 194 G C 0.974 175.953 174.900 0.131 0.000 1.036 194 G CA 1.072 46.148 45.100 -0.041 0.000 0.824 194 G HN 0.603 nan 8.290 nan 0.000 0.504 195 R N -1.183 119.350 120.500 0.056 0.000 2.075 195 R HA -0.037 4.302 4.340 -0.001 0.000 0.232 195 R C 1.897 178.118 176.300 -0.132 0.000 1.126 195 R CA 1.736 57.798 56.100 -0.063 0.000 0.963 195 R CB -0.188 30.005 30.300 -0.178 0.000 0.858 195 R HN 0.543 nan 8.270 nan 0.000 0.435 196 W N -0.004 121.316 121.300 0.033 0.000 3.256 196 W HA 0.094 4.754 4.660 -0.001 0.000 0.269 196 W C 1.334 177.898 176.519 0.076 0.000 1.310 196 W CA 0.764 58.135 57.345 0.043 0.000 1.673 196 W CB 0.463 29.934 29.460 0.019 0.000 1.115 196 W HN 0.191 nan 8.180 nan 0.000 0.686 197 T N -3.383 111.331 114.554 0.268 0.000 3.003 197 T HA 0.069 4.419 4.350 -0.001 0.000 0.261 197 T C 0.602 175.462 174.700 0.267 0.000 1.003 197 T CA -0.338 61.920 62.100 0.264 0.000 0.917 197 T CB -0.125 68.928 68.868 0.308 0.000 1.084 197 T HN 0.185 nan 8.240 nan 0.000 0.522 198 E N 1.134 121.484 120.200 0.249 0.000 2.345 198 E HA 0.357 4.706 4.350 -0.001 0.000 0.259 198 E C 0.261 176.955 176.600 0.157 0.000 1.117 198 E CA -0.774 55.775 56.400 0.248 0.000 0.913 198 E CB 1.059 30.925 29.700 0.277 0.000 1.057 198 E HN 0.204 nan 8.360 nan 0.000 0.432 199 L N -0.108 121.197 121.223 0.136 0.000 2.388 199 L HA 0.387 4.727 4.340 -0.001 0.000 0.209 199 L C 0.755 177.668 176.870 0.071 0.000 1.061 199 L CA 0.614 55.510 54.840 0.093 0.000 0.834 199 L CB 0.287 42.397 42.059 0.084 0.000 1.029 199 L HN 0.766 nan 8.230 nan 0.000 0.473 200 A N -1.004 121.862 122.820 0.077 0.000 2.544 200 A HA 0.703 5.023 4.320 -0.001 0.000 0.291 200 A C -0.988 176.625 177.584 0.050 0.000 1.055 200 A CA 0.147 52.217 52.037 0.056 0.000 0.651 200 A CB 0.965 19.979 19.000 0.022 0.000 1.296 200 A HN 0.101 nan 8.150 nan 0.000 0.431 201 G N -1.687 107.114 108.800 0.002 0.000 2.466 201 G HA2 0.697 4.656 3.960 -0.001 0.000 0.291 201 G HA3 0.697 4.656 3.960 -0.001 0.000 0.291 201 G C -0.753 173.917 174.900 -0.384 0.000 1.460 201 G CA 0.307 45.274 45.100 -0.221 0.000 0.791 201 G HN 2.521 nan 8.290 nan 0.000 0.505 202 c N -1.160 117.033 118.600 -0.678 0.000 2.898 202 c HA 0.892 5.462 4.570 -0.001 0.000 0.304 202 c C 0.391 174.114 174.090 -0.611 0.000 1.237 202 c CA -0.625 55.427 56.329 -0.461 0.000 1.529 202 c CB 1.076 43.471 42.510 -0.192 0.000 2.021 202 c HN 0.917 nan 8.230 nan 0.000 0.474 203 T N 2.507 116.929 114.554 -0.219 0.000 2.901 203 T HA 0.561 4.911 4.350 -0.001 0.000 0.301 203 T C 0.175 174.857 174.700 -0.031 0.000 1.012 203 T CA 0.562 62.629 62.100 -0.055 0.000 1.135 203 T CB 0.616 69.515 68.868 0.052 0.000 0.936 203 T HN 1.462 nan 8.240 nan 0.000 0.539 204 A N 2.938 125.764 122.820 0.010 0.000 2.414 204 A HA 0.470 4.790 4.320 -0.001 0.000 0.286 204 A C -0.513 177.083 177.584 0.021 0.000 1.073 204 A CA -0.829 51.267 52.037 0.098 0.000 0.727 204 A CB 1.036 20.194 19.000 0.263 0.000 1.215 204 A HN 0.704 nan 8.150 nan 0.000 0.430 205 D N 2.568 122.989 120.400 0.034 0.000 2.498 205 D HA 0.271 4.910 4.640 -0.001 0.000 0.229 205 D C 0.358 176.680 176.300 0.036 0.000 1.188 205 D CA -0.042 53.943 54.000 -0.026 0.000 1.028 205 D CB -0.585 40.225 40.800 0.016 0.000 1.087 205 D HN 0.448 nan 8.370 nan 0.000 0.510 206 F N 0.590 120.596 119.950 0.094 0.000 2.706 206 F HA 0.421 4.948 4.527 -0.001 0.000 0.313 206 F C 0.808 176.642 175.800 0.057 0.000 1.096 206 F CA -1.063 56.995 58.000 0.098 0.000 1.219 206 F CB 0.018 39.185 39.000 0.278 0.000 1.051 206 F HN -0.085 nan 8.300 nan 0.000 0.568 207 R N 1.749 122.228 120.500 -0.035 0.000 2.490 207 R HA 0.180 4.520 4.340 -0.001 0.000 0.278 207 R C 0.062 176.342 176.300 -0.034 0.000 1.069 207 R CA -0.208 55.896 56.100 0.006 0.000 1.080 207 R CB 0.250 30.437 30.300 -0.189 0.000 1.030 207 R HN 0.207 nan 8.270 nan 0.000 0.491 208 N N 2.165 120.852 118.700 -0.022 0.000 2.699 208 N HA -0.200 4.540 4.740 -0.001 0.000 0.256 208 N C -1.138 174.319 175.510 -0.088 0.000 0.993 208 N CA 0.959 53.981 53.050 -0.047 0.000 0.759 208 N CB -0.518 37.941 38.487 -0.047 0.000 0.906 208 N HN 0.444 nan 8.380 nan 0.000 0.541 209 R N 0.271 120.679 120.500 -0.153 0.000 2.532 209 R HA 0.206 4.545 4.340 -0.001 0.000 0.272 209 R C 0.853 176.989 176.300 -0.275 0.000 1.032 209 R CA -0.559 55.373 56.100 -0.279 0.000 1.089 209 R CB 0.460 30.457 30.300 -0.505 0.000 1.098 209 R HN 0.039 nan 8.270 nan 0.000 0.526 210 D N 1.488 121.775 120.400 -0.189 0.000 2.338 210 D HA 0.003 4.642 4.640 -0.001 0.000 0.239 210 D C 0.186 176.574 176.300 0.146 0.000 1.095 210 D CA 0.881 54.912 54.000 0.052 0.000 0.888 210 D CB 0.091 41.004 40.800 0.188 0.000 0.899 210 D HN 0.456 nan 8.370 nan 0.000 0.525 211 H N -2.586 116.441 119.070 -0.071 0.000 2.967 211 H HA 0.205 4.760 4.556 -0.001 0.000 0.318 211 H C -0.944 174.305 175.328 -0.131 0.000 1.375 211 H CA -0.835 55.167 56.048 -0.077 0.000 1.132 211 H CB 0.117 29.846 29.762 -0.055 0.000 1.848 211 H HN -0.327 nan 8.280 nan 0.000 0.524 212 D N 2.160 122.534 120.400 -0.044 0.000 2.493 212 D HA 0.142 4.782 4.640 -0.001 0.000 0.240 212 D C 0.349 176.339 176.300 -0.516 0.000 1.142 212 D CA 0.766 54.590 54.000 -0.293 0.000 0.872 212 D CB 0.729 41.346 40.800 -0.304 0.000 1.173 212 D HN 0.568 nan 8.370 nan 0.000 0.467 213 T N -0.010 114.072 114.554 -0.787 0.000 2.779 213 T HA 0.660 5.010 4.350 -0.001 0.000 0.280 213 T C -0.329 173.698 174.700 -1.121 0.000 0.987 213 T CA -0.829 60.790 62.100 -0.802 0.000 0.966 213 T CB 0.441 68.817 68.868 -0.820 0.000 0.933 213 T HN 0.105 nan 8.240 nan 0.000 0.442 214 F N 1.758 121.516 119.950 -0.319 0.000 2.551 214 F HA 0.723 5.249 4.527 -0.001 0.000 0.316 214 F C -0.413 175.584 175.800 0.329 0.000 1.089 214 F CA -1.310 56.669 58.000 -0.036 0.000 0.915 214 F CB 2.143 41.069 39.000 -0.123 0.000 1.186 214 F HN 0.544 nan 8.300 nan 0.000 0.456 215 L N 2.383 123.988 121.223 0.637 0.000 2.354 215 L HA 0.931 5.270 4.340 -0.001 0.000 0.269 215 L C -1.087 175.896 176.870 0.188 0.000 1.005 215 L CA -0.451 54.633 54.840 0.406 0.000 0.819 215 L CB 1.860 44.032 42.059 0.189 0.000 1.311 215 L HN 0.700 nan 8.230 nan 0.000 0.423 216 A N 4.291 126.986 122.820 -0.207 0.000 2.318 216 A HA 0.751 5.071 4.320 -0.001 0.000 0.317 216 A C -1.413 176.022 177.584 -0.249 0.000 1.159 216 A CA -0.530 51.215 52.037 -0.488 0.000 0.799 216 A CB 1.335 19.486 19.000 -1.414 0.000 1.194 216 A HN 0.464 nan 8.150 nan 0.000 0.479 217 V N 3.138 123.021 119.914 -0.052 0.000 2.357 217 V HA 0.512 4.632 4.120 -0.001 0.000 0.284 217 V C 0.302 176.449 176.094 0.087 0.000 1.018 217 V CA -0.570 61.748 62.300 0.030 0.000 0.841 217 V CB 1.204 33.131 31.823 0.173 0.000 0.991 217 V HN 0.927 nan 8.190 nan 0.000 0.437 218 R N 3.508 123.973 120.500 -0.058 0.000 2.393 218 R HA 0.577 4.916 4.340 -0.001 0.000 0.310 218 R C -1.957 174.186 176.300 -0.261 0.000 0.968 218 R CA -0.589 55.431 56.100 -0.133 0.000 0.867 218 R CB 1.540 31.736 30.300 -0.172 0.000 1.124 218 R HN 0.704 nan 8.270 nan 0.000 0.450 219 Y N 1.675 121.526 120.300 -0.749 0.000 2.457 219 Y HA 0.462 5.011 4.550 -0.001 0.000 0.343 219 Y C -1.442 174.045 175.900 -0.689 0.000 0.994 219 Y CA -0.386 57.193 58.100 -0.869 0.000 1.031 219 Y CB 2.302 39.916 38.460 -1.411 0.000 1.246 219 Y HN 0.604 nan 8.280 nan 0.000 0.449 220 S N 5.877 120.892 115.700 -1.142 0.000 2.581 220 S HA 0.369 4.838 4.470 -0.001 0.000 0.306 220 S C -1.296 172.941 174.600 -0.605 0.000 1.080 220 S CA -0.756 56.994 58.200 -0.749 0.000 0.925 220 S CB 0.421 63.369 63.200 -0.420 0.000 1.128 220 S HN 0.859 nan 8.310 nan 0.000 0.451 221 R N 2.766 123.003 120.500 -0.439 0.000 3.205 221 R HA -0.214 4.126 4.340 -0.001 0.000 0.249 221 R C 1.123 177.283 176.300 -0.234 0.000 0.937 221 R CA 1.030 57.008 56.100 -0.204 0.000 0.641 221 R CB -1.984 28.222 30.300 -0.156 0.000 1.114 221 R HN 1.792 nan 8.270 nan 0.000 0.451 222 G N -0.188 108.452 108.800 -0.267 0.000 2.220 222 G HA2 -0.410 3.549 3.960 -0.001 0.000 0.269 222 G HA3 -0.410 3.549 3.960 -0.001 0.000 0.269 222 G C 0.191 175.036 174.900 -0.093 0.000 0.977 222 G CA 0.709 45.741 45.100 -0.113 0.000 0.634 222 G HN 0.505 nan 8.290 nan 0.000 0.539 223 R N -0.172 120.189 120.500 -0.231 0.000 2.312 223 R HA 0.665 5.004 4.340 -0.001 0.000 0.311 223 R C -1.055 175.198 176.300 -0.078 0.000 1.004 223 R CA -0.785 55.231 56.100 -0.139 0.000 0.902 223 R CB 0.704 30.904 30.300 -0.167 0.000 1.073 223 R HN 0.272 nan 8.270 nan 0.000 0.457 224 L N 3.532 124.763 121.223 0.012 0.000 2.372 224 L HA 0.426 4.765 4.340 -0.001 0.000 0.274 224 L C -1.340 175.512 176.870 -0.029 0.000 0.988 224 L CA 0.041 54.906 54.840 0.041 0.000 0.833 224 L CB 2.281 44.400 42.059 0.100 0.000 1.236 224 L HN 0.574 nan 8.230 nan 0.000 0.410 225 T N 4.342 118.854 114.554 -0.071 0.000 2.786 225 T HA 0.620 4.969 4.350 -0.001 0.000 0.283 225 T C -0.716 173.917 174.700 -0.111 0.000 0.992 225 T CA -0.447 61.595 62.100 -0.097 0.000 0.954 225 T CB 1.541 70.331 68.868 -0.131 0.000 0.934 225 T HN 0.268 nan 8.240 nan 0.000 0.440 226 V N 5.027 124.880 119.914 -0.102 0.000 2.417 226 V HA 0.582 4.701 4.120 -0.001 0.000 0.291 226 V C -0.183 175.839 176.094 -0.120 0.000 1.024 226 V CA -0.675 61.556 62.300 -0.116 0.000 0.861 226 V CB 1.444 33.210 31.823 -0.095 0.000 0.985 226 V HN 0.849 nan 8.190 nan 0.000 0.436 227 M N 3.862 123.359 119.600 -0.172 0.000 2.530 227 M HA 0.560 5.040 4.480 -0.001 0.000 0.307 227 M C -0.308 176.047 176.300 0.091 0.000 1.161 227 M CA -0.450 54.793 55.300 -0.095 0.000 0.903 227 M CB 2.838 35.304 32.600 -0.223 0.000 1.711 227 M HN 0.770 nan 8.290 nan 0.000 0.451 228 T N -2.201 112.515 114.554 0.270 0.000 2.888 228 T HA 0.575 4.925 4.350 -0.001 0.000 0.284 228 T C -1.143 173.818 174.700 0.436 0.000 1.017 228 T CA -0.710 61.611 62.100 0.369 0.000 1.022 228 T CB 1.923 70.934 68.868 0.240 0.000 1.013 228 T HN 0.638 nan 8.240 nan 0.000 0.465 229 D N 1.716 122.310 120.400 0.324 0.000 2.378 229 D HA 0.417 5.057 4.640 -0.001 0.000 0.265 229 D C 0.301 176.658 176.300 0.095 0.000 1.229 229 D CA -0.461 53.547 54.000 0.013 0.000 0.914 229 D CB 0.344 40.824 40.800 -0.534 0.000 1.140 229 D HN 0.566 nan 8.370 nan 0.000 0.516 230 L N 1.437 122.727 121.223 0.112 0.000 2.858 230 L HA 0.441 4.780 4.340 -0.001 0.000 0.251 230 L C 1.050 178.062 176.870 0.235 0.000 1.149 230 L CA -0.010 54.906 54.840 0.128 0.000 0.955 230 L CB 0.489 42.639 42.059 0.152 0.000 1.289 230 L HN 0.174 nan 8.230 nan 0.000 0.542 231 E N -0.376 119.929 120.200 0.176 0.000 2.933 231 E HA 0.275 4.625 4.350 -0.001 0.000 0.246 231 E C -0.486 176.040 176.600 -0.123 0.000 1.066 231 E CA -0.141 56.331 56.400 0.121 0.000 0.984 231 E CB 0.810 30.535 29.700 0.043 0.000 2.860 231 E HN -0.024 nan 8.360 nan 0.000 0.586 232 D N 0.099 120.423 120.400 -0.126 0.000 2.861 232 D HA 0.328 4.968 4.640 -0.001 0.000 0.216 232 D C -1.298 174.916 176.300 -0.143 0.000 1.323 232 D CA -0.181 53.730 54.000 -0.148 0.000 0.917 232 D CB 1.732 42.424 40.800 -0.180 0.000 1.582 232 D HN 0.258 nan 8.370 nan 0.000 0.576 237 K N 2.788 123.354 120.400 0.276 0.000 2.426 237 K HA 0.361 4.680 4.320 -0.001 0.000 0.254 237 K C -0.202 176.459 176.600 0.103 0.000 0.936 237 K CA -0.643 55.729 56.287 0.142 0.000 0.801 237 K CB 1.069 33.633 32.500 0.108 0.000 1.139 237 K HN 0.606 nan 8.250 nan 0.000 0.424 238 N N 3.045 121.777 118.700 0.054 0.000 2.131 238 N HA -0.187 4.553 4.740 -0.001 0.000 0.276 238 N C 0.190 175.704 175.510 0.006 0.000 1.295 238 N CA 0.039 53.098 53.050 0.015 0.000 0.818 238 N CB 0.425 38.915 38.487 0.005 0.000 1.049 238 N HN 0.580 nan 8.380 nan 0.000 0.484 239 c N 3.609 122.197 118.600 -0.020 0.000 2.845 239 c HA 0.403 4.973 4.570 -0.001 0.000 0.393 239 c C -0.218 173.834 174.090 -0.065 0.000 1.712 239 c CA -0.018 56.284 56.329 -0.044 0.000 2.337 239 c CB -0.010 42.475 42.510 -0.042 0.000 2.312 239 c HN 0.677 nan 8.230 nan 0.000 0.623 240 I N 1.955 122.487 120.570 -0.065 0.000 2.545 240 I HA 0.466 4.636 4.170 -0.001 0.000 0.292 240 I C -1.766 174.321 176.117 -0.051 0.000 1.040 240 I CA 0.065 61.331 61.300 -0.058 0.000 1.068 240 I CB 1.823 39.785 38.000 -0.063 0.000 1.251 240 I HN 0.305 nan 8.210 nan 0.000 0.424 241 D N 7.200 127.578 120.400 -0.037 0.000 2.375 241 D HA 0.578 5.218 4.640 -0.001 0.000 0.241 241 D C -1.286 175.001 176.300 -0.021 0.000 1.361 241 D CA -0.194 53.784 54.000 -0.037 0.000 0.995 241 D CB 1.015 41.792 40.800 -0.039 0.000 1.312 241 D HN 0.451 nan 8.370 nan 0.000 0.576 242 I N -0.162 120.399 120.570 -0.015 0.000 2.994 242 I HA 0.792 4.962 4.170 -0.001 0.000 0.306 242 I C -0.345 175.774 176.117 0.003 0.000 1.195 242 I CA -0.887 60.414 61.300 0.002 0.000 1.001 242 I CB 2.264 40.275 38.000 0.019 0.000 1.244 242 I HN 0.233 nan 8.210 nan 0.000 0.437 243 T N -1.000 113.559 114.554 0.008 0.000 2.910 243 T HA 0.739 5.089 4.350 -0.001 0.000 0.287 243 T C 0.714 175.427 174.700 0.022 0.000 1.050 243 T CA -0.277 61.821 62.100 -0.003 0.000 1.011 243 T CB 1.270 70.122 68.868 -0.027 0.000 1.195 243 T HN 2.047 nan 8.240 nan 0.000 0.540 244 G N -0.427 108.368 108.800 -0.008 0.000 2.143 244 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.249 244 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.249 244 G C -0.048 174.889 174.900 0.060 0.000 0.981 244 G CA -0.045 45.065 45.100 0.017 0.000 0.665 244 G HN 1.130 nan 8.290 nan 0.000 0.528 245 V N 0.965 120.931 119.914 0.087 0.000 2.406 245 V HA 0.547 4.667 4.120 -0.001 0.000 0.272 245 V C 0.826 177.033 176.094 0.188 0.000 1.043 245 V CA -0.414 61.971 62.300 0.141 0.000 0.915 245 V CB 1.451 33.381 31.823 0.177 0.000 0.988 245 V HN 0.373 nan 8.190 nan 0.000 0.466 246 R N 4.932 125.513 120.500 0.135 0.000 2.343 246 R HA 0.733 5.072 4.340 -0.001 0.000 0.320 246 R C -1.424 174.950 176.300 0.123 0.000 0.956 246 R CA -0.498 55.678 56.100 0.126 0.000 0.836 246 R CB 1.071 31.397 30.300 0.044 0.000 1.151 246 R HN 0.657 nan 8.270 nan 0.000 0.450 247 L N 5.680 127.013 121.223 0.183 0.000 2.388 247 L HA 0.635 4.974 4.340 -0.001 0.000 0.264 247 L C -2.170 174.781 176.870 0.135 0.000 0.998 247 L CA -2.155 52.752 54.840 0.112 0.000 0.817 247 L CB 2.484 44.548 42.059 0.009 0.000 1.338 247 L HN 0.528 nan 8.230 nan 0.000 0.414 248 P HA 0.315 nan 4.420 nan 0.000 0.281 248 P C -0.843 176.433 177.300 -0.040 0.000 1.281 248 P CA -0.406 62.641 63.100 -0.089 0.000 0.811 248 P CB 0.978 32.476 31.700 -0.337 0.000 1.154 249 T N -5.181 109.419 114.554 0.077 0.000 2.912 249 T HA 0.547 4.897 4.350 -0.001 0.000 0.280 249 T C 0.984 175.534 174.700 -0.251 0.000 0.989 249 T CA 0.047 62.177 62.100 0.049 0.000 0.995 249 T CB 0.432 69.444 68.868 0.240 0.000 1.077 249 T HN 0.795 nan 8.240 nan 0.000 0.531 250 G N -0.440 107.962 108.800 -0.663 0.000 2.141 250 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.242 250 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.242 250 G C -0.153 174.359 174.900 -0.647 0.000 0.982 250 G CA -0.040 44.496 45.100 -0.939 0.000 0.662 250 G HN 0.676 nan 8.290 nan 0.000 0.527 251 Y N -0.567 119.183 120.300 -0.916 0.000 2.418 251 Y HA 0.726 5.276 4.550 -0.001 0.000 0.327 251 Y C 0.703 175.875 175.900 -1.213 0.000 1.309 251 Y CA -2.033 55.398 58.100 -1.116 0.000 1.423 251 Y CB 0.425 38.048 38.460 -1.395 0.000 1.423 251 Y HN 0.143 nan 8.280 nan 0.000 0.532 252 Y N -0.576 119.453 120.300 -0.452 0.000 2.446 252 Y HA 0.423 4.972 4.550 -0.001 0.000 0.345 252 Y C -0.835 174.977 175.900 -0.147 0.000 0.984 252 Y CA -1.136 56.823 58.100 -0.235 0.000 1.058 252 Y CB 0.938 39.396 38.460 -0.002 0.000 1.220 252 Y HN 0.196 nan 8.280 nan 0.000 0.455 253 F N 1.231 121.318 119.950 0.229 0.000 2.389 253 F HA 0.637 5.164 4.527 -0.000 0.000 0.337 253 F C 0.861 176.729 175.800 0.113 0.000 1.112 253 F CA -0.163 57.949 58.000 0.187 0.000 1.192 253 F CB 1.024 40.107 39.000 0.139 0.000 1.185 253 F HN 0.560 nan 8.300 nan 0.000 0.552 254 G N -0.084 108.775 108.800 0.098 0.000 2.660 254 G HA2 0.729 4.688 3.960 -0.001 0.000 0.290 254 G HA3 0.729 4.688 3.960 -0.001 0.000 0.290 254 G C -2.287 172.477 174.900 -0.226 0.000 1.432 254 G CA -0.655 44.116 45.100 -0.549 0.000 0.807 254 G HN 0.853 nan 8.290 nan 0.000 0.485 255 A N -0.122 122.528 122.820 -0.284 0.000 2.455 255 A HA 0.956 5.275 4.320 -0.001 0.000 0.300 255 A C -0.144 177.419 177.584 -0.035 0.000 1.040 255 A CA 0.157 52.128 52.037 -0.110 0.000 0.697 255 A CB 1.674 20.605 19.000 -0.115 0.000 1.265 255 A HN 2.203 nan 8.150 nan 0.000 0.407 256 S N 0.178 115.934 115.700 0.094 0.000 2.638 256 S HA 0.980 5.450 4.470 -0.001 0.000 0.274 256 S C -0.514 174.145 174.600 0.098 0.000 1.157 256 S CA -0.172 58.131 58.200 0.171 0.000 0.826 256 S CB 1.637 65.058 63.200 0.367 0.000 1.139 256 S HN 2.499 nan 8.310 nan 0.000 0.474 257 A N -0.345 122.531 122.820 0.094 0.000 2.606 257 A HA 0.973 5.293 4.320 -0.001 0.000 0.293 257 A C -0.260 177.356 177.584 0.054 0.000 1.082 257 A CA -0.408 51.611 52.037 -0.029 0.000 0.685 257 A CB 1.176 20.016 19.000 -0.267 0.000 1.284 257 A HN 1.909 nan 8.150 nan 0.000 0.408 258 G N -0.413 108.411 108.800 0.041 0.000 2.660 258 G HA2 0.786 4.745 3.960 -0.001 0.000 0.294 258 G HA3 0.786 4.745 3.960 -0.001 0.000 0.294 258 G C -0.673 174.297 174.900 0.117 0.000 1.369 258 G CA 0.110 45.261 45.100 0.084 0.000 0.912 258 G HN 1.601 nan 8.290 nan 0.000 0.479 259 T N -1.649 112.973 114.554 0.113 0.000 2.900 259 T HA 0.796 5.146 4.350 -0.001 0.000 0.295 259 T C 0.517 175.245 174.700 0.046 0.000 1.044 259 T CA 0.168 62.339 62.100 0.117 0.000 0.995 259 T CB 2.041 70.987 68.868 0.129 0.000 1.072 259 T HN 1.111 nan 8.240 nan 0.000 0.473 260 G N 0.919 109.731 108.800 0.020 0.000 3.414 260 G HA2 0.368 4.328 3.960 -0.001 0.000 0.196 260 G HA3 0.368 4.328 3.960 -0.001 0.000 0.196 260 G C 0.144 175.027 174.900 -0.029 0.000 1.486 260 G CA -0.308 44.785 45.100 -0.011 0.000 0.811 260 G HN 0.630 nan 8.290 nan 0.000 0.704 261 D N 0.153 120.519 120.400 -0.056 0.000 2.312 261 D HA 0.102 4.741 4.640 -0.001 0.000 0.211 261 D C 0.896 177.140 176.300 -0.094 0.000 0.964 261 D CA 0.489 54.450 54.000 -0.065 0.000 0.877 261 D CB 0.216 40.975 40.800 -0.068 0.000 0.924 261 D HN 0.035 nan 8.370 nan 0.000 0.515 262 L N -0.173 120.966 121.223 -0.139 0.000 2.322 262 L HA 0.440 4.779 4.340 -0.001 0.000 0.269 262 L C 0.498 177.346 176.870 -0.036 0.000 1.012 262 L CA -0.581 54.176 54.840 -0.138 0.000 0.815 262 L CB 1.945 43.818 42.059 -0.310 0.000 1.295 262 L HN -0.133 nan 8.230 nan 0.000 0.438 263 S N -0.687 115.016 115.700 0.005 0.000 2.794 263 S HA 0.835 5.304 4.470 -0.001 0.000 0.299 263 S C -1.629 172.983 174.600 0.020 0.000 1.179 263 S CA -0.723 57.503 58.200 0.042 0.000 0.838 263 S CB 2.861 66.069 63.200 0.012 0.000 1.206 263 S HN 0.620 nan 8.310 nan 0.000 0.523 264 D N -0.462 119.891 120.400 -0.079 0.000 2.912 264 D HA 0.310 4.950 4.640 -0.001 0.000 0.263 264 D C -1.866 174.141 176.300 -0.488 0.000 1.152 264 D CA -0.454 53.365 54.000 -0.302 0.000 0.728 264 D CB 1.203 41.779 40.800 -0.374 0.000 1.337 264 D HN 0.551 nan 8.370 nan 0.000 0.435 265 N N 0.826 119.166 118.700 -0.600 0.000 2.488 265 N HA 0.210 4.950 4.740 -0.001 0.000 0.274 265 N C -0.816 174.317 175.510 -0.629 0.000 1.111 265 N CA 0.289 52.963 53.050 -0.628 0.000 0.974 265 N CB 0.493 38.376 38.487 -1.007 0.000 1.089 265 N HN 0.269 nan 8.380 nan 0.000 0.465 266 H N 0.587 119.576 119.070 -0.134 0.000 2.860 266 H HA 0.327 4.883 4.556 -0.001 0.000 0.312 266 H C -1.016 174.286 175.328 -0.042 0.000 0.995 266 H CA -0.692 55.334 56.048 -0.037 0.000 1.311 266 H CB 1.071 30.841 29.762 0.013 0.000 1.478 266 H HN 0.337 nan 8.280 nan 0.000 0.508 267 D N 3.098 123.547 120.400 0.081 0.000 2.481 267 D HA 0.287 4.927 4.640 -0.001 0.000 0.244 267 D C -0.145 176.176 176.300 0.034 0.000 1.057 267 D CA -0.548 53.452 54.000 -0.000 0.000 0.848 267 D CB 2.431 43.158 40.800 -0.122 0.000 1.388 267 D HN 0.298 nan 8.370 nan 0.000 0.475 268 I N 2.539 123.093 120.570 -0.026 0.000 2.362 268 I HA 0.221 4.390 4.170 -0.001 0.000 0.289 268 I C 1.128 177.205 176.117 -0.066 0.000 0.994 268 I CA -0.445 60.832 61.300 -0.038 0.000 1.158 268 I CB 1.433 39.364 38.000 -0.116 0.000 1.315 268 I HN 0.319 nan 8.210 nan 0.000 0.451 269 I N 3.669 124.204 120.570 -0.058 0.000 2.731 269 I HA -0.013 4.157 4.170 -0.001 0.000 0.260 269 I C 0.821 177.002 176.117 0.107 0.000 1.138 269 I CA 0.757 62.033 61.300 -0.040 0.000 1.461 269 I CB 0.027 37.783 38.000 -0.405 0.000 1.128 269 I HN 0.703 nan 8.210 nan 0.000 0.438 270 S N 0.106 115.869 115.700 0.106 0.000 2.535 270 S HA 0.677 5.147 4.470 -0.001 0.000 0.272 270 S C -0.940 173.757 174.600 0.162 0.000 1.149 270 S CA -0.869 57.432 58.200 0.168 0.000 0.888 270 S CB 1.259 64.589 63.200 0.218 0.000 1.110 270 S HN 0.012 nan 8.310 nan 0.000 0.463 271 M N 2.547 122.187 119.600 0.066 0.000 2.243 271 M HA 0.523 5.003 4.480 -0.001 0.000 0.324 271 M C -0.832 175.545 176.300 0.129 0.000 1.031 271 M CA -0.393 54.958 55.300 0.084 0.000 0.949 271 M CB 2.229 34.807 32.600 -0.036 0.000 1.615 271 M HN 0.630 nan 8.290 nan 0.000 0.430 272 K N 3.416 123.930 120.400 0.191 0.000 2.507 272 K HA 0.532 4.852 4.320 -0.001 0.000 0.252 272 K C -1.696 175.011 176.600 0.178 0.000 0.943 272 K CA -0.683 55.709 56.287 0.175 0.000 0.808 272 K CB 2.425 35.094 32.500 0.282 0.000 1.142 272 K HN 0.513 nan 8.250 nan 0.000 0.426 273 L N 5.132 126.376 121.223 0.035 0.000 2.298 273 L HA 0.509 4.848 4.340 -0.001 0.000 0.284 273 L C -1.526 175.353 176.870 0.014 0.000 1.013 273 L CA -0.441 54.419 54.840 0.033 0.000 0.824 273 L CB 0.425 42.419 42.059 -0.109 0.000 1.221 273 L HN 0.535 nan 8.230 nan 0.000 0.418 274 F N 3.197 123.155 119.950 0.014 0.000 2.415 274 F HA 0.374 4.901 4.527 -0.001 0.000 0.348 274 F C 0.732 176.613 175.800 0.135 0.000 1.119 274 F CA -0.372 57.652 58.000 0.040 0.000 1.069 274 F CB 1.362 40.330 39.000 -0.055 0.000 1.124 274 F HN 0.471 nan 8.300 nan 0.000 0.472 275 Q N 4.122 124.090 119.800 0.281 0.000 2.304 275 Q HA 0.438 4.778 4.340 -0.001 0.000 0.260 275 Q C -1.318 174.834 176.000 0.253 0.000 0.965 275 Q CA -0.310 55.662 55.803 0.281 0.000 0.898 275 Q CB 0.725 29.618 28.738 0.259 0.000 1.196 275 Q HN 0.678 nan 8.270 nan 0.000 0.402 276 L N 3.746 125.089 121.223 0.200 0.000 2.322 276 L HA 0.411 4.751 4.340 -0.001 0.000 0.279 276 L C -0.396 176.530 176.870 0.095 0.000 1.036 276 L CA -1.058 53.849 54.840 0.112 0.000 0.807 276 L CB 1.442 43.526 42.059 0.042 0.000 1.226 276 L HN 0.615 nan 8.230 nan 0.000 0.433 277 M N 4.038 123.678 119.600 0.068 0.000 2.077 277 M HA 0.403 4.883 4.480 -0.001 0.000 0.348 277 M C -0.581 175.704 176.300 -0.025 0.000 1.252 277 M CA -0.376 54.955 55.300 0.051 0.000 1.096 277 M CB 0.632 33.274 32.600 0.070 0.000 1.568 277 M HN 0.200 nan 8.290 nan 0.000 0.456 278 V N 3.023 122.892 119.914 -0.075 0.000 2.841 278 V HA 0.368 4.488 4.120 -0.001 0.000 0.310 278 V C 0.026 175.935 176.094 -0.309 0.000 1.090 278 V CA -1.032 61.144 62.300 -0.207 0.000 0.930 278 V CB 2.671 34.317 31.823 -0.295 0.000 1.014 278 V HN 0.620 nan 8.190 nan 0.000 0.425 279 E N 3.663 123.700 120.200 -0.270 0.000 2.316 279 E HA 0.313 4.663 4.350 -0.001 0.000 0.275 279 E C -0.701 175.679 176.600 -0.366 0.000 1.029 279 E CA -0.146 56.126 56.400 -0.213 0.000 0.871 279 E CB 0.647 30.280 29.700 -0.110 0.000 1.022 279 E HN 0.579 nan 8.360 nan 0.000 0.418 280 H N 0.636 119.689 119.070 -0.029 0.000 2.573 280 H HA 0.211 4.767 4.556 -0.001 0.000 0.351 280 H C 0.471 175.808 175.328 0.015 0.000 1.163 280 H CA -0.550 55.493 56.048 -0.008 0.000 1.205 280 H CB 1.528 31.280 29.762 -0.017 0.000 1.605 280 H HN 0.460 nan 8.280 nan 0.000 0.525 281 T N -0.629 114.019 114.554 0.157 0.000 2.856 281 T HA 0.022 4.371 4.350 -0.001 0.000 0.306 281 T C -1.622 173.144 174.700 0.110 0.000 1.062 281 T CA -1.270 60.893 62.100 0.104 0.000 1.083 281 T CB 0.672 69.593 68.868 0.088 0.000 0.984 281 T HN 0.271 nan 8.240 nan 0.000 0.542 282 P HA -0.098 nan 4.420 nan 0.000 0.216 282 P C 0.786 178.134 177.300 0.080 0.000 1.153 282 P CA 1.335 64.476 63.100 0.069 0.000 0.858 282 P CB -0.127 31.602 31.700 0.049 0.000 0.789 283 D N -0.706 119.743 120.400 0.081 0.000 2.178 283 D HA -0.135 4.505 4.640 -0.001 0.000 0.202 283 D C 1.655 178.024 176.300 0.114 0.000 0.974 283 D CA 0.845 54.892 54.000 0.079 0.000 0.841 283 D CB -0.570 40.267 40.800 0.062 0.000 0.953 283 D HN 0.328 nan 8.370 nan 0.000 0.478 284 E N 0.100 120.401 120.200 0.168 0.000 2.418 284 E HA -0.107 4.243 4.350 -0.001 0.000 0.197 284 E C 1.160 177.970 176.600 0.351 0.000 1.026 284 E CA 0.433 57.012 56.400 0.298 0.000 0.862 284 E CB 0.112 30.045 29.700 0.390 0.000 0.799 284 E HN 0.288 nan 8.360 nan 0.000 0.518 285 E N 0.369 120.682 120.200 0.188 0.000 2.476 285 E HA 0.052 4.402 4.350 -0.001 0.000 0.196 285 E C 0.571 177.242 176.600 0.118 0.000 1.029 285 E CA -0.105 56.371 56.400 0.126 0.000 0.896 285 E CB 0.225 29.960 29.700 0.057 0.000 1.012 285 E HN 0.076 nan 8.360 nan 0.000 0.475 286 N N 0.732 119.507 118.700 0.125 0.000 2.351 286 N HA 0.136 4.876 4.740 -0.001 0.000 0.254 286 N C -0.370 175.190 175.510 0.084 0.000 1.241 286 N CA -0.090 53.012 53.050 0.087 0.000 0.883 286 N CB 0.442 38.964 38.487 0.058 0.000 1.202 286 N HN 0.122 nan 8.380 nan 0.000 0.512 287 I N -2.819 117.829 120.570 0.130 0.000 2.797 287 I HA 0.467 4.636 4.170 -0.001 0.000 0.307 287 I C -0.553 175.653 176.117 0.148 0.000 1.033 287 I CA -0.984 60.354 61.300 0.063 0.000 1.071 287 I CB 1.551 39.496 38.000 -0.091 0.000 1.255 287 I HN -0.245 nan 8.210 nan 0.000 0.445 288 D N 3.672 124.117 120.400 0.075 0.000 2.402 288 D HA 0.121 4.761 4.640 -0.001 0.000 0.235 288 D C 0.204 176.583 176.300 0.132 0.000 1.226 288 D CA -0.106 53.966 54.000 0.120 0.000 0.918 288 D CB 0.265 41.105 40.800 0.067 0.000 1.043 288 D HN 0.598 nan 8.370 nan 0.000 0.506 289 W N 1.611 122.923 121.300 0.020 0.000 2.468 289 W HA -0.113 4.547 4.660 -0.001 0.000 0.262 289 W C 2.511 179.043 176.519 0.022 0.000 1.241 289 W CA 1.258 58.617 57.345 0.023 0.000 1.232 289 W CB -0.520 28.958 29.460 0.029 0.000 1.124 289 W HN 0.462 nan 8.180 nan 0.000 0.597 290 T N -2.374 112.324 114.554 0.241 0.000 3.072 290 T HA -0.060 4.290 4.350 -0.001 0.000 0.266 290 T C 1.393 176.135 174.700 0.071 0.000 1.127 290 T CA 0.801 62.995 62.100 0.156 0.000 1.107 290 T CB -0.059 68.940 68.868 0.217 0.000 0.910 290 T HN -0.073 nan 8.240 nan 0.000 0.513 291 K N 0.477 120.905 120.400 0.047 0.000 2.374 291 K HA 0.394 4.714 4.320 -0.001 0.000 0.202 291 K C 0.439 177.032 176.600 -0.011 0.000 1.040 291 K CA -0.351 55.949 56.287 0.020 0.000 1.085 291 K CB 0.441 32.953 32.500 0.019 0.000 0.873 291 K HN 0.447 nan 8.250 nan 0.000 0.539 292 I N 3.069 123.611 120.570 -0.047 0.000 2.826 292 I HA -0.122 4.048 4.170 -0.001 0.000 0.295 292 I C 0.738 176.845 176.117 -0.018 0.000 1.213 292 I CA 0.719 61.973 61.300 -0.078 0.000 1.436 292 I CB 0.355 38.270 38.000 -0.141 0.000 1.348 292 I HN -0.061 nan 8.210 nan 0.000 0.570 293 E N 8.309 128.516 120.200 0.011 0.000 2.313 293 E HA 0.264 4.613 4.350 -0.001 0.000 0.276 293 E C -2.176 174.469 176.600 0.074 0.000 1.031 293 E CA -1.743 54.699 56.400 0.070 0.000 0.857 293 E CB 0.722 30.467 29.700 0.074 0.000 1.040 293 E HN 0.260 nan 8.360 nan 0.000 0.408 294 P HA 0.038 nan 4.420 nan 0.000 0.268 294 P C -0.523 176.837 177.300 0.100 0.000 1.204 294 P CA 0.167 63.345 63.100 0.131 0.000 0.768 294 P CB 0.817 32.649 31.700 0.220 0.000 0.842 295 S N 1.794 117.547 115.700 0.089 0.000 2.625 295 S HA 0.746 5.216 4.470 -0.001 0.000 0.271 295 S C -1.181 173.473 174.600 0.090 0.000 1.161 295 S CA -0.609 57.639 58.200 0.081 0.000 0.820 295 S CB 1.013 64.255 63.200 0.071 0.000 1.137 295 S HN 0.267 nan 8.310 nan 0.000 0.470 296 V N 0.692 120.661 119.914 0.093 0.000 2.962 296 V HA 0.729 4.849 4.120 -0.001 0.000 0.313 296 V C -0.684 175.481 176.094 0.119 0.000 1.099 296 V CA -0.861 61.499 62.300 0.101 0.000 0.971 296 V CB 1.467 33.345 31.823 0.091 0.000 1.028 296 V HN 1.027 nan 8.190 nan 0.000 0.430 297 N N 1.404 120.184 118.700 0.132 0.000 2.746 297 N HA -0.185 4.554 4.740 -0.001 0.000 0.250 297 N C -0.612 175.085 175.510 0.312 0.000 1.055 297 N CA 1.572 54.727 53.050 0.174 0.000 0.699 297 N CB -1.258 37.303 38.487 0.123 0.000 0.919 297 N HN 1.227 nan 8.380 nan 0.000 0.548 298 F N 0.000 119.967 119.950 0.028 0.000 2.286 298 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 298 F CA 0.000 58.011 58.000 0.018 0.000 1.383 298 F CB 0.000 39.006 39.000 0.009 0.000 1.145 298 F HN 0.000 nan 8.300 nan 0.000 0.574