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 3mr1_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMIKIHTEKD FIKMRAAGKL AAETLDFITD HVKPNVTTNS LNDLCHNFIT DATA SEQUENCE SHNAIPAPLN YKGFPKSICT SINHVVCHGI PNDKPLKNGD IVNIDVTVIL DATA SEQUENCE DGWYGDTSRM YYVGDVAIKP KRLIQVTYDA MMKGIEVVRP GAKLGDIGYA DATA SEQUENCE IQSYAEKHNY SVVRDYTGHG IGRVFHDKPS ILNYGRNGTG LTLKEGMFFT DATA SEQUENCE VEPMINAGNY DTILSKLDGW TVTTRDKSLS AQFEHTIGVT KDGFEIFTL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.603 174.600 0.006 0.000 1.055 0 S CA 0.000 58.203 58.200 0.004 0.000 1.107 0 S CB 0.000 63.204 63.200 0.006 0.000 0.593 1 M N 3.545 123.150 119.600 0.009 0.000 2.120 1 M HA 0.513 4.979 4.480 -0.024 0.000 0.354 1 M C -1.452 174.855 176.300 0.013 0.000 1.287 1 M CA -0.412 54.892 55.300 0.007 0.000 1.103 1 M CB -0.193 32.409 32.600 0.004 0.000 1.623 1 M HN 0.529 nan 8.290 nan 0.000 0.471 2 I N 5.722 126.297 120.570 0.010 0.000 2.312 2 I HA 0.298 4.453 4.170 -0.024 0.000 0.290 2 I C 0.083 176.192 176.117 -0.013 0.000 1.008 2 I CA -0.416 60.896 61.300 0.020 0.000 1.226 2 I CB 0.690 38.709 38.000 0.032 0.000 1.371 2 I HN 0.675 nan 8.210 nan 0.000 0.468 3 K N 5.767 126.149 120.400 -0.030 0.000 2.368 3 K HA 0.357 4.663 4.320 -0.024 0.000 0.282 3 K C -0.426 175.999 176.600 -0.292 0.000 1.035 3 K CA -0.263 55.924 56.287 -0.167 0.000 0.973 3 K CB 0.982 33.370 32.500 -0.187 0.000 0.957 3 K HN 0.325 nan 8.250 nan 0.000 0.474 4 I N 4.176 124.556 120.570 -0.317 0.000 2.336 4 I HA 0.173 4.329 4.170 -0.024 0.000 0.292 4 I C 0.345 176.227 176.117 -0.391 0.000 0.991 4 I CA -0.473 60.674 61.300 -0.256 0.000 1.227 4 I CB 0.945 38.895 38.000 -0.084 0.000 1.366 4 I HN 0.538 nan 8.210 nan 0.000 0.466 5 H N 3.752 122.715 119.070 -0.178 0.000 2.499 5 H HA 0.416 4.958 4.556 -0.023 0.000 0.340 5 H C 0.230 175.632 175.328 0.122 0.000 1.148 5 H CA -0.360 55.596 56.048 -0.153 0.000 1.215 5 H CB 1.937 31.274 29.762 -0.708 0.000 1.529 5 H HN 0.548 nan 8.280 nan 0.000 0.510 6 T N -1.281 113.447 114.554 0.289 0.000 2.847 6 T HA 0.016 4.352 4.350 -0.024 0.000 0.279 6 T C 1.371 176.309 174.700 0.397 0.000 0.984 6 T CA -0.750 61.511 62.100 0.268 0.000 0.988 6 T CB 1.643 70.611 68.868 0.166 0.000 1.040 6 T HN 0.571 nan 8.240 nan 0.000 0.528 7 E N 1.060 121.396 120.200 0.226 0.000 2.097 7 E HA -0.150 4.186 4.350 -0.024 0.000 0.196 7 E C 2.512 179.211 176.600 0.164 0.000 1.000 7 E CA 2.516 59.010 56.400 0.155 0.000 0.804 7 E CB -0.976 28.729 29.700 0.007 0.000 0.740 7 E HN 0.811 nan 8.360 nan 0.000 0.454 8 K N 0.843 121.303 120.400 0.099 0.000 2.113 8 K HA -0.210 4.096 4.320 -0.024 0.000 0.208 8 K C 1.855 178.415 176.600 -0.066 0.000 1.047 8 K CA 2.043 58.348 56.287 0.029 0.000 0.928 8 K CB -1.095 31.431 32.500 0.044 0.000 0.716 8 K HN 0.319 nan 8.250 nan 0.000 0.446 9 D N -0.845 119.546 120.400 -0.014 0.000 2.123 9 D HA 0.014 4.640 4.640 -0.024 0.000 0.200 9 D C 1.776 177.863 176.300 -0.357 0.000 0.976 9 D CA 0.721 54.519 54.000 -0.337 0.000 0.831 9 D CB -0.335 40.465 40.800 -0.001 0.000 0.974 9 D HN 0.445 nan 8.370 nan 0.000 0.469 10 F N 1.325 121.236 119.950 -0.065 0.000 2.120 10 F HA -0.137 4.376 4.527 -0.023 0.000 0.300 10 F C 2.414 178.039 175.800 -0.292 0.000 1.095 10 F CA 0.749 58.683 58.000 -0.110 0.000 1.249 10 F CB -0.431 38.663 39.000 0.156 0.000 0.995 10 F HN -0.061 nan 8.300 nan 0.000 0.480 11 I N -0.264 120.283 120.570 -0.038 0.000 2.163 11 I HA -0.324 3.832 4.170 -0.024 0.000 0.243 11 I C 2.377 178.329 176.117 -0.275 0.000 1.085 11 I CA 1.262 62.494 61.300 -0.113 0.000 1.347 11 I CB -0.475 37.477 38.000 -0.080 0.000 1.044 11 I HN 0.038 nan 8.210 nan 0.000 0.408 12 K N 0.215 120.328 120.400 -0.478 0.000 2.097 12 K HA -0.105 4.200 4.320 -0.024 0.000 0.206 12 K C 2.017 178.258 176.600 -0.597 0.000 1.049 12 K CA 1.322 57.240 56.287 -0.615 0.000 0.933 12 K CB -0.302 31.465 32.500 -1.222 0.000 0.717 12 K HN 0.310 nan 8.250 nan 0.000 0.442 13 M N 0.328 119.414 119.600 -0.857 0.000 2.254 13 M HA -0.049 4.417 4.480 -0.024 0.000 0.265 13 M C 2.022 177.828 176.300 -0.824 0.000 1.066 13 M CA 1.208 55.864 55.300 -1.072 0.000 1.123 13 M CB -0.643 30.686 32.600 -2.117 0.000 1.388 13 M HN 0.096 nan 8.290 nan 0.000 0.425 14 R N 0.078 120.277 120.500 -0.502 0.000 2.073 14 R HA -0.071 4.255 4.340 -0.024 0.000 0.234 14 R C 2.361 178.608 176.300 -0.088 0.000 1.134 14 R CA 1.605 57.658 56.100 -0.080 0.000 0.952 14 R CB -0.553 29.774 30.300 0.045 0.000 0.850 14 R HN 0.367 nan 8.270 nan 0.000 0.433 15 A N 1.216 123.955 122.820 -0.134 0.000 1.877 15 A HA -0.125 4.181 4.320 -0.024 0.000 0.216 15 A C 2.371 179.903 177.584 -0.087 0.000 1.186 15 A CA 1.760 53.743 52.037 -0.090 0.000 0.620 15 A CB -0.723 18.221 19.000 -0.092 0.000 0.822 15 A HN 0.411 nan 8.150 nan 0.000 0.443 16 A N -0.530 122.213 122.820 -0.128 0.000 1.898 16 A HA 0.157 4.463 4.320 -0.024 0.000 0.216 16 A C 2.442 179.983 177.584 -0.072 0.000 1.181 16 A CA 1.893 53.870 52.037 -0.099 0.000 0.620 16 A CB -1.448 17.496 19.000 -0.093 0.000 0.819 16 A HN 0.744 nan 8.150 nan 0.000 0.442 17 G N -0.253 108.501 108.800 -0.076 0.000 2.446 17 G HA2 -0.313 3.633 3.960 -0.024 0.000 0.217 17 G HA3 -0.313 3.633 3.960 -0.024 0.000 0.217 17 G C 1.671 176.594 174.900 0.038 0.000 1.168 17 G CA 1.321 46.431 45.100 0.016 0.000 0.771 17 G HN 0.582 nan 8.290 nan 0.000 0.551 18 K N -0.310 120.104 120.400 0.023 0.000 2.026 18 K HA -0.061 4.245 4.320 -0.024 0.000 0.208 18 K C 2.452 179.068 176.600 0.027 0.000 1.048 18 K CA 1.329 57.636 56.287 0.033 0.000 0.929 18 K CB -0.276 32.238 32.500 0.022 0.000 0.713 18 K HN 0.262 nan 8.250 nan 0.000 0.439 19 L N 1.021 122.242 121.223 -0.003 0.000 2.046 19 L HA -0.074 4.251 4.340 -0.024 0.000 0.208 19 L C 2.193 179.068 176.870 0.008 0.000 1.077 19 L CA 2.073 56.898 54.840 -0.024 0.000 0.747 19 L CB -0.780 41.236 42.059 -0.072 0.000 0.896 19 L HN 0.222 nan 8.230 nan 0.000 0.432 20 A N -0.228 122.596 122.820 0.006 0.000 1.883 20 A HA -0.161 4.145 4.320 -0.024 0.000 0.217 20 A C 2.489 180.106 177.584 0.055 0.000 1.186 20 A CA 2.139 54.191 52.037 0.025 0.000 0.624 20 A CB -1.315 17.698 19.000 0.021 0.000 0.822 20 A HN 0.609 nan 8.150 nan 0.000 0.444 21 A N -0.195 122.669 122.820 0.073 0.000 1.883 21 A HA -0.227 4.079 4.320 -0.024 0.000 0.217 21 A C 1.905 179.531 177.584 0.069 0.000 1.186 21 A CA 1.817 53.908 52.037 0.090 0.000 0.624 21 A CB -0.668 18.395 19.000 0.104 0.000 0.822 21 A HN 0.651 nan 8.150 nan 0.000 0.444 22 E N -0.909 119.331 120.200 0.068 0.000 2.153 22 E HA -0.127 4.209 4.350 -0.024 0.000 0.194 22 E C 2.016 178.581 176.600 -0.058 0.000 0.988 22 E CA 1.484 57.929 56.400 0.074 0.000 0.811 22 E CB -0.293 29.498 29.700 0.151 0.000 0.746 22 E HN 0.651 nan 8.360 nan 0.000 0.466 23 T N 1.392 115.905 114.554 -0.069 0.000 2.777 23 T HA -0.101 4.235 4.350 -0.024 0.000 0.266 23 T C 1.933 176.573 174.700 -0.101 0.000 1.040 23 T CA 0.739 62.680 62.100 -0.264 0.000 1.141 23 T CB -0.132 68.724 68.868 -0.020 0.000 0.868 23 T HN 0.104 nan 8.240 nan 0.000 0.444 24 L N 0.931 122.160 121.223 0.009 0.000 2.046 24 L HA -0.116 4.210 4.340 -0.024 0.000 0.208 24 L C 2.506 179.438 176.870 0.104 0.000 1.077 24 L CA 1.147 56.047 54.840 0.099 0.000 0.747 24 L CB -0.642 41.505 42.059 0.147 0.000 0.896 24 L HN 0.186 nan 8.230 nan 0.000 0.432 25 D N 0.047 120.481 120.400 0.057 0.000 2.097 25 D HA -0.241 4.385 4.640 -0.024 0.000 0.195 25 D C 1.902 178.213 176.300 0.019 0.000 0.989 25 D CA 1.343 55.374 54.000 0.052 0.000 0.827 25 D CB -0.354 40.480 40.800 0.057 0.000 0.966 25 D HN 0.255 nan 8.370 nan 0.000 0.456 26 F N 1.340 121.161 119.950 -0.215 0.000 2.126 26 F HA -0.201 4.312 4.527 -0.024 0.000 0.299 26 F C 2.028 177.753 175.800 -0.126 0.000 1.096 26 F CA 0.942 58.773 58.000 -0.281 0.000 1.255 26 F CB -0.274 38.215 39.000 -0.852 0.000 0.997 26 F HN -0.121 nan 8.300 nan 0.000 0.479 27 I N 0.512 120.802 120.570 -0.467 0.000 2.928 27 I HA -0.143 4.012 4.170 -0.024 0.000 0.266 27 I C 2.042 177.963 176.117 -0.328 0.000 1.234 27 I CA 1.283 62.264 61.300 -0.532 0.000 1.483 27 I CB -0.961 36.823 38.000 -0.361 0.000 1.097 27 I HN 0.209 nan 8.210 nan 0.000 0.455 28 T N 0.482 114.932 114.554 -0.174 0.000 2.635 28 T HA -0.211 4.125 4.350 -0.024 0.000 0.267 28 T C 1.480 176.114 174.700 -0.111 0.000 1.040 28 T CA 2.000 64.085 62.100 -0.026 0.000 1.156 28 T CB -0.382 68.538 68.868 0.088 0.000 0.863 28 T HN 0.333 nan 8.240 nan 0.000 0.430 29 D N 0.080 120.361 120.400 -0.199 0.000 2.310 29 D HA -0.027 4.599 4.640 -0.024 0.000 0.212 29 D C 1.667 177.750 176.300 -0.363 0.000 0.965 29 D CA 0.779 54.621 54.000 -0.264 0.000 0.879 29 D CB -0.288 40.327 40.800 -0.308 0.000 0.921 29 D HN 0.568 nan 8.370 nan 0.000 0.510 30 H N -0.988 117.940 119.070 -0.236 0.000 2.548 30 H HA 0.131 4.671 4.556 -0.025 0.000 0.268 30 H C 0.311 175.536 175.328 -0.172 0.000 0.975 30 H CA -0.003 55.917 56.048 -0.213 0.000 1.195 30 H CB 0.495 30.082 29.762 -0.293 0.000 1.397 30 H HN -0.124 nan 8.280 nan 0.000 0.572 31 V N 3.666 123.523 119.914 -0.095 0.000 2.387 31 V HA 0.152 4.258 4.120 -0.024 0.000 0.260 31 V C 0.180 176.255 176.094 -0.032 0.000 1.054 31 V CA 0.015 62.261 62.300 -0.090 0.000 0.967 31 V CB -0.230 31.503 31.823 -0.150 0.000 1.036 31 V HN 0.417 nan 8.190 nan 0.000 0.481 32 K N 4.800 125.188 120.400 -0.020 0.000 2.578 32 K HA 0.640 4.946 4.320 -0.024 0.000 0.287 32 K C -3.384 173.216 176.600 -0.000 0.000 1.010 32 K CA -2.136 54.148 56.287 -0.004 0.000 0.889 32 K CB 1.761 34.252 32.500 -0.016 0.000 1.514 32 K HN 0.152 nan 8.250 nan 0.000 0.424 33 P HA 0.077 nan 4.420 nan 0.000 0.266 33 P C -0.741 176.560 177.300 0.001 0.000 1.195 33 P CA 0.239 63.342 63.100 0.005 0.000 0.768 33 P CB 0.169 31.873 31.700 0.006 0.000 0.838 34 N N -1.497 117.203 118.700 0.001 0.000 2.878 34 N HA -0.118 4.608 4.740 -0.024 0.000 0.247 34 N C -0.644 174.865 175.510 -0.002 0.000 1.021 34 N CA 0.584 53.634 53.050 0.000 0.000 0.873 34 N CB -1.692 36.796 38.487 0.001 0.000 1.128 34 N HN 0.156 nan 8.380 nan 0.000 0.571 35 V N 1.337 121.248 119.914 -0.005 0.000 2.539 35 V HA 0.465 4.571 4.120 -0.024 0.000 0.292 35 V C 1.162 177.247 176.094 -0.013 0.000 1.045 35 V CA -0.292 62.003 62.300 -0.008 0.000 0.945 35 V CB 1.872 33.689 31.823 -0.010 0.000 0.993 35 V HN 0.348 nan 8.190 nan 0.000 0.464 36 T N -0.273 114.272 114.554 -0.015 0.000 2.902 36 T HA 0.212 4.548 4.350 -0.024 0.000 0.280 36 T C 1.246 175.930 174.700 -0.027 0.000 0.992 36 T CA 0.201 62.290 62.100 -0.018 0.000 1.015 36 T CB 1.360 70.218 68.868 -0.016 0.000 1.044 36 T HN 0.847 nan 8.240 nan 0.000 0.520 37 T N -0.248 114.290 114.554 -0.027 0.000 2.951 37 T HA -0.081 4.255 4.350 -0.024 0.000 0.268 37 T C 1.733 176.416 174.700 -0.028 0.000 1.073 37 T CA 0.541 62.622 62.100 -0.032 0.000 1.134 37 T CB -0.523 68.331 68.868 -0.023 0.000 0.884 37 T HN 0.559 nan 8.240 nan 0.000 0.479 38 N N 1.745 120.429 118.700 -0.027 0.000 2.094 38 N HA -0.064 4.662 4.740 -0.024 0.000 0.191 38 N C 2.152 177.647 175.510 -0.025 0.000 1.023 38 N CA 1.455 54.488 53.050 -0.028 0.000 0.857 38 N CB -0.587 37.882 38.487 -0.031 0.000 1.013 38 N HN 0.419 nan 8.380 nan 0.000 0.426 39 S N 0.906 116.590 115.700 -0.026 0.000 2.368 39 S HA 0.029 4.484 4.470 -0.024 0.000 0.225 39 S C 2.110 176.684 174.600 -0.043 0.000 1.030 39 S CA 0.589 58.772 58.200 -0.028 0.000 0.999 39 S CB -0.131 63.054 63.200 -0.025 0.000 0.844 39 S HN 0.266 nan 8.310 nan 0.000 0.459 40 L N 1.439 122.629 121.223 -0.054 0.000 2.056 40 L HA -0.127 4.199 4.340 -0.024 0.000 0.207 40 L C 2.384 179.235 176.870 -0.031 0.000 1.078 40 L CA 1.270 56.064 54.840 -0.078 0.000 0.749 40 L CB -0.744 41.252 42.059 -0.105 0.000 0.901 40 L HN 0.332 nan 8.230 nan 0.000 0.433 41 N N 0.296 118.992 118.700 -0.007 0.000 2.069 41 N HA -0.234 4.492 4.740 -0.024 0.000 0.191 41 N C 1.495 177.048 175.510 0.071 0.000 1.031 41 N CA 1.859 54.929 53.050 0.033 0.000 0.852 41 N CB 0.011 38.508 38.487 0.017 0.000 1.018 41 N HN 0.202 nan 8.380 nan 0.000 0.423 42 D N 0.034 120.460 120.400 0.043 0.000 2.117 42 D HA -0.103 4.523 4.640 -0.024 0.000 0.198 42 D C 2.056 178.427 176.300 0.118 0.000 0.982 42 D CA 0.634 54.677 54.000 0.072 0.000 0.828 42 D CB -0.348 40.467 40.800 0.025 0.000 0.967 42 D HN 0.349 nan 8.370 nan 0.000 0.464 43 L N 0.290 121.559 121.223 0.077 0.000 2.012 43 L HA -0.226 4.100 4.340 -0.024 0.000 0.210 43 L C 2.652 179.689 176.870 0.278 0.000 1.073 43 L CA 1.095 56.020 54.840 0.142 0.000 0.748 43 L CB -0.456 41.581 42.059 -0.037 0.000 0.891 43 L HN 0.142 nan 8.230 nan 0.000 0.431 44 C N -1.719 117.709 119.300 0.213 0.000 2.466 44 C HA -0.151 4.295 4.460 -0.024 0.000 0.278 44 C C 2.718 177.807 174.990 0.165 0.000 1.288 44 C CA 0.591 59.734 59.018 0.208 0.000 1.722 44 C CB -1.007 26.805 27.740 0.120 0.000 2.017 44 C HN 0.573 nan 8.230 nan 0.000 0.488 45 H N 1.735 120.854 119.070 0.082 0.000 2.265 45 H HA -0.165 4.377 4.556 -0.024 0.000 0.295 45 H C 1.820 177.178 175.328 0.050 0.000 1.084 45 H CA 2.524 58.604 56.048 0.054 0.000 1.261 45 H CB -0.460 29.322 29.762 0.033 0.000 1.360 45 H HN 0.561 nan 8.280 nan 0.000 0.487 46 N N -1.023 117.728 118.700 0.085 0.000 2.244 46 N HA -0.110 4.615 4.740 -0.024 0.000 0.183 46 N C 1.520 177.003 175.510 -0.045 0.000 1.016 46 N CA 0.767 53.825 53.050 0.014 0.000 0.866 46 N CB -0.193 38.348 38.487 0.090 0.000 0.980 46 N HN 0.239 nan 8.380 nan 0.000 0.430 47 F N 1.742 121.584 119.950 -0.181 0.000 2.069 47 F HA -0.146 4.367 4.527 -0.022 0.000 0.298 47 F C 1.886 177.599 175.800 -0.144 0.000 1.113 47 F CA 1.377 59.201 58.000 -0.293 0.000 1.214 47 F CB -0.219 38.426 39.000 -0.591 0.000 0.978 47 F HN -0.058 nan 8.300 nan 0.000 0.474 48 I N -0.092 120.470 120.570 -0.014 0.000 2.142 48 I HA -0.351 3.805 4.170 -0.024 0.000 0.240 48 I C 2.543 178.558 176.117 -0.169 0.000 1.078 48 I CA 1.992 63.228 61.300 -0.106 0.000 1.343 48 I CB -0.956 36.985 38.000 -0.098 0.000 1.046 48 I HN 0.318 nan 8.210 nan 0.000 0.405 49 T N -1.878 112.529 114.554 -0.246 0.000 2.867 49 T HA -0.127 4.209 4.350 -0.024 0.000 0.268 49 T C 1.848 176.449 174.700 -0.165 0.000 1.057 49 T CA 1.189 63.157 62.100 -0.220 0.000 1.136 49 T CB -0.691 68.010 68.868 -0.277 0.000 0.874 49 T HN 0.442 nan 8.240 nan 0.000 0.466 50 S N 0.442 116.034 115.700 -0.181 0.000 2.555 50 S HA -0.017 4.438 4.470 -0.024 0.000 0.230 50 S C 1.033 175.439 174.600 -0.324 0.000 0.978 50 S CA 0.213 58.276 58.200 -0.227 0.000 0.934 50 S CB -0.712 62.336 63.200 -0.254 0.000 0.766 50 S HN 0.712 nan 8.310 nan 0.000 0.533 51 H N 1.408 120.280 119.070 -0.331 0.000 2.488 51 H HA 0.409 4.951 4.556 -0.023 0.000 0.294 51 H C 0.520 175.729 175.328 -0.198 0.000 1.088 51 H CA -0.194 55.677 56.048 -0.296 0.000 1.086 51 H CB -0.173 29.370 29.762 -0.365 0.000 1.569 51 H HN 0.326 nan 8.280 nan 0.000 0.548 52 N N 0.011 118.654 118.700 -0.095 0.000 2.747 52 N HA -0.194 4.532 4.740 -0.024 0.000 0.249 52 N C -0.982 174.481 175.510 -0.079 0.000 1.107 52 N CA 0.740 53.740 53.050 -0.084 0.000 0.707 52 N CB -1.024 37.418 38.487 -0.075 0.000 1.054 52 N HN 0.529 nan 8.380 nan 0.000 0.555 53 A N -0.549 122.215 122.820 -0.094 0.000 2.435 53 A HA 0.802 5.107 4.320 -0.024 0.000 0.296 53 A C -0.485 177.017 177.584 -0.136 0.000 1.147 53 A CA -0.628 51.340 52.037 -0.114 0.000 0.775 53 A CB 1.284 20.215 19.000 -0.114 0.000 1.340 53 A HN 0.127 nan 8.150 nan 0.000 0.427 54 I N 1.489 121.964 120.570 -0.158 0.000 2.474 54 I HA 0.383 4.539 4.170 -0.024 0.000 0.294 54 I C -2.419 173.602 176.117 -0.161 0.000 1.005 54 I CA -2.397 58.816 61.300 -0.145 0.000 1.113 54 I CB 1.746 39.666 38.000 -0.133 0.000 1.289 54 I HN 0.345 nan 8.210 nan 0.000 0.436 55 P HA 0.156 nan 4.420 nan 0.000 0.279 55 P C 0.441 177.706 177.300 -0.059 0.000 1.318 55 P CA -0.175 62.886 63.100 -0.066 0.000 0.819 55 P CB 0.926 32.651 31.700 0.042 0.000 0.927 56 A N 6.468 129.180 122.820 -0.180 0.000 1.978 56 A HA -0.095 4.210 4.320 -0.024 0.000 0.220 56 A C -0.519 177.101 177.584 0.059 0.000 1.170 56 A CA 1.620 53.547 52.037 -0.184 0.000 0.636 56 A CB -2.047 16.585 19.000 -0.614 0.000 0.810 56 A HN 0.382 nan 8.150 nan 0.000 0.448 57 P HA 0.003 nan 4.420 nan 0.000 0.225 57 P C 0.387 177.854 177.300 0.277 0.000 1.156 57 P CA 0.177 63.355 63.100 0.130 0.000 0.787 57 P CB -0.078 31.576 31.700 -0.075 0.000 0.802 58 L N 0.729 122.091 121.223 0.232 0.000 2.597 58 L HA 0.101 4.426 4.340 -0.024 0.000 0.271 58 L C 0.695 177.699 176.870 0.224 0.000 1.157 58 L CA 0.489 55.462 54.840 0.222 0.000 0.928 58 L CB -1.459 40.700 42.059 0.167 0.000 1.216 58 L HN 0.010 nan 8.230 nan 0.000 0.481 59 N N 3.043 121.875 118.700 0.219 0.000 2.753 59 N HA -0.342 4.384 4.740 -0.024 0.000 0.251 59 N C -0.568 175.102 175.510 0.267 0.000 1.097 59 N CA 1.214 54.384 53.050 0.199 0.000 0.786 59 N CB -1.762 36.803 38.487 0.132 0.000 1.137 59 N HN 0.641 nan 8.380 nan 0.000 0.566 60 Y N 2.083 122.514 120.300 0.217 0.000 2.650 60 Y HA 0.146 4.680 4.550 -0.027 0.000 0.342 60 Y C 0.900 176.986 175.900 0.311 0.000 1.110 60 Y CA 0.522 58.768 58.100 0.243 0.000 1.438 60 Y CB 0.106 38.723 38.460 0.262 0.000 1.181 60 Y HN 0.161 nan 8.280 nan 0.000 0.526 61 K N 4.507 124.827 120.400 -0.134 0.000 3.012 61 K HA -0.276 4.030 4.320 -0.024 0.000 0.259 61 K C 0.973 177.754 176.600 0.300 0.000 0.989 61 K CA 0.791 57.089 56.287 0.020 0.000 0.728 61 K CB -1.784 30.700 32.500 -0.026 0.000 1.260 61 K HN 1.241 nan 8.250 nan 0.000 0.480 62 G N 0.135 109.087 108.800 0.255 0.000 2.179 62 G HA2 -0.367 3.578 3.960 -0.024 0.000 0.260 62 G HA3 -0.367 3.578 3.960 -0.024 0.000 0.260 62 G C 0.152 175.230 174.900 0.297 0.000 0.977 62 G CA 0.137 45.393 45.100 0.261 0.000 0.641 62 G HN 0.448 nan 8.290 nan 0.000 0.533 63 F N 3.150 123.185 119.950 0.142 0.000 2.593 63 F HA 0.342 4.847 4.527 -0.037 0.000 0.393 63 F C -0.196 175.530 175.800 -0.123 0.000 1.037 63 F CA -0.512 57.332 58.000 -0.260 0.000 1.195 63 F CB 0.990 39.600 39.000 -0.651 0.000 1.034 63 F HN 0.001 nan 8.300 nan 0.000 0.552 64 P HA 0.010 nan 4.420 nan 0.000 0.249 64 P C -0.545 176.553 177.300 -0.337 0.000 1.229 64 P CA 0.749 63.628 63.100 -0.367 0.000 0.788 64 P CB 0.358 31.855 31.700 -0.337 0.000 1.072 65 K N -1.416 118.731 120.400 -0.421 0.000 2.399 65 K HA 0.433 4.738 4.320 -0.024 0.000 0.260 65 K C 0.769 177.489 176.600 0.201 0.000 1.049 65 K CA -0.705 55.514 56.287 -0.114 0.000 0.890 65 K CB 0.929 33.325 32.500 -0.172 0.000 1.430 65 K HN -0.378 nan 8.250 nan 0.000 0.459 66 S N -0.123 115.683 115.700 0.176 0.000 2.503 66 S HA 0.233 4.689 4.470 -0.024 0.000 0.215 66 S C 0.798 175.500 174.600 0.170 0.000 1.003 66 S CA -0.179 58.143 58.200 0.204 0.000 0.910 66 S CB -0.060 63.298 63.200 0.263 0.000 0.790 66 S HN 0.532 nan 8.310 nan 0.000 0.514 67 I N -2.799 117.884 120.570 0.189 0.000 3.095 67 I HA 0.623 4.779 4.170 -0.024 0.000 0.310 67 I C -1.384 174.836 176.117 0.172 0.000 1.196 67 I CA -1.223 60.146 61.300 0.116 0.000 0.985 67 I CB 1.711 39.756 38.000 0.075 0.000 1.250 67 I HN -0.231 nan 8.210 nan 0.000 0.446 68 C N 2.016 121.350 119.300 0.057 0.000 2.341 68 C HA 0.764 5.210 4.460 -0.024 0.000 0.338 68 C C 0.378 175.415 174.990 0.078 0.000 1.257 68 C CA -0.146 58.928 59.018 0.093 0.000 1.883 68 C CB 0.767 28.503 27.740 -0.008 0.000 2.334 68 C HN 0.826 nan 8.230 nan 0.000 0.524 69 T N 0.257 114.862 114.554 0.085 0.000 2.890 69 T HA 0.528 4.864 4.350 -0.024 0.000 0.295 69 T C -0.634 174.081 174.700 0.026 0.000 0.993 69 T CA -0.341 61.779 62.100 0.034 0.000 0.979 69 T CB 0.979 69.853 68.868 0.011 0.000 0.967 69 T HN 0.502 nan 8.240 nan 0.000 0.441 70 S N 3.572 119.275 115.700 0.005 0.000 2.594 70 S HA 0.514 4.970 4.470 -0.024 0.000 0.322 70 S C -0.036 174.539 174.600 -0.041 0.000 1.085 70 S CA -0.734 57.453 58.200 -0.022 0.000 1.116 70 S CB 0.121 63.301 63.200 -0.033 0.000 0.979 70 S HN 0.702 nan 8.310 nan 0.000 0.465 71 I N 3.835 124.369 120.570 -0.061 0.000 2.353 71 I HA 0.313 4.469 4.170 -0.024 0.000 0.293 71 I C 0.788 176.848 176.117 -0.096 0.000 0.992 71 I CA -0.415 60.850 61.300 -0.058 0.000 1.268 71 I CB 0.668 38.641 38.000 -0.044 0.000 1.387 71 I HN 0.563 nan 8.210 nan 0.000 0.478 72 N N 3.626 122.304 118.700 -0.037 0.000 1.911 72 N HA -0.344 4.382 4.740 -0.024 0.000 0.160 72 N C 1.161 176.671 175.510 -0.000 0.000 0.585 72 N CA 2.320 55.371 53.050 0.003 0.000 1.293 72 N CB -0.846 37.676 38.487 0.058 0.000 1.355 72 N HN 0.888 nan 8.380 nan 0.000 0.425 73 H N 1.083 120.159 119.070 0.009 0.000 2.547 73 H HA 0.301 4.871 4.556 0.024 0.000 0.266 73 H C 0.314 175.642 175.328 0.000 0.000 0.988 73 H CA 0.408 56.461 56.048 0.007 0.000 1.147 73 H CB -0.359 29.409 29.762 0.010 0.000 1.365 73 H HN 0.166 nan 8.280 nan 0.000 0.589 74 V N 2.527 122.225 119.914 -0.360 0.000 2.529 74 V HA -0.088 4.017 4.120 -0.024 0.000 0.292 74 V C 1.543 177.573 176.094 -0.105 0.000 1.028 74 V CA -0.009 62.165 62.300 -0.210 0.000 1.074 74 V CB 1.424 33.128 31.823 -0.197 0.000 0.958 74 V HN 0.176 nan 8.190 nan 0.000 0.481 75 V N 4.168 124.027 119.914 -0.091 0.000 2.446 75 V HA -0.005 4.101 4.120 -0.024 0.000 0.244 75 V C 0.772 176.779 176.094 -0.145 0.000 1.039 75 V CA 1.533 63.778 62.300 -0.093 0.000 1.045 75 V CB 0.319 32.091 31.823 -0.085 0.000 0.681 75 V HN 1.103 nan 8.190 nan 0.000 0.459 76 C N -2.982 116.189 119.300 -0.214 0.000 3.275 76 C HA 0.516 4.962 4.460 -0.024 0.000 0.340 76 C C 0.319 175.198 174.990 -0.185 0.000 1.366 76 C CA -0.686 58.167 59.018 -0.274 0.000 1.227 76 C CB 0.605 28.012 27.740 -0.555 0.000 1.512 76 C HN 0.722 nan 8.230 nan 0.000 0.461 77 H N -0.649 118.411 119.070 -0.018 0.000 2.861 77 H HA -0.134 4.404 4.556 -0.031 0.000 0.289 77 H C 1.024 176.446 175.328 0.157 0.000 1.176 77 H CA 0.559 56.633 56.048 0.044 0.000 1.146 77 H CB -1.342 28.525 29.762 0.176 0.000 1.330 77 H HN 1.262 nan 8.280 nan 0.000 0.379 78 G N 0.647 109.559 108.800 0.186 0.000 2.414 78 G HA2 0.342 4.287 3.960 -0.024 0.000 0.236 78 G HA3 0.342 4.287 3.960 -0.024 0.000 0.236 78 G C 0.200 175.226 174.900 0.210 0.000 1.293 78 G CA -0.262 44.928 45.100 0.151 0.000 0.869 78 G HN 0.322 nan 8.290 nan 0.000 0.556 79 I N 3.343 123.997 120.570 0.140 0.000 2.336 79 I HA 0.213 4.369 4.170 -0.024 0.000 0.292 79 I C -1.928 174.185 176.117 -0.007 0.000 0.991 79 I CA -2.006 59.316 61.300 0.037 0.000 1.227 79 I CB 2.109 40.029 38.000 -0.134 0.000 1.366 79 I HN 0.255 nan 8.210 nan 0.000 0.466 80 P HA -0.040 nan 4.420 nan 0.000 0.263 80 P C -1.210 176.061 177.300 -0.047 0.000 1.168 80 P CA 0.382 63.468 63.100 -0.023 0.000 0.759 80 P CB 0.257 31.944 31.700 -0.021 0.000 0.782 81 N N 0.735 119.415 118.700 -0.032 0.000 3.344 81 N HA 0.237 4.963 4.740 -0.024 0.000 0.296 81 N C -0.499 174.996 175.510 -0.024 0.000 1.571 81 N CA -0.679 52.352 53.050 -0.032 0.000 0.844 81 N CB -0.078 38.395 38.487 -0.024 0.000 1.718 81 N HN 0.210 nan 8.380 nan 0.000 0.589 82 D N -1.423 118.966 120.400 -0.020 0.000 2.328 82 D HA 0.080 4.706 4.640 -0.024 0.000 0.221 82 D C -0.612 175.682 176.300 -0.010 0.000 1.072 82 D CA 0.115 54.105 54.000 -0.015 0.000 0.850 82 D CB -0.121 40.670 40.800 -0.014 0.000 0.922 82 D HN 0.442 nan 8.370 nan 0.000 0.516 83 K N 2.013 122.408 120.400 -0.008 0.000 2.322 83 K HA 0.247 4.553 4.320 -0.024 0.000 0.283 83 K C -2.298 174.300 176.600 -0.004 0.000 1.042 83 K CA -1.514 54.771 56.287 -0.003 0.000 0.958 83 K CB 0.708 33.207 32.500 -0.000 0.000 0.984 83 K HN 0.122 nan 8.250 nan 0.000 0.473 84 P HA 0.066 nan 4.420 nan 0.000 0.275 84 P C -0.438 176.863 177.300 0.000 0.000 1.227 84 P CA -0.188 62.911 63.100 -0.002 0.000 0.781 84 P CB 0.594 32.294 31.700 0.001 0.000 0.906 85 L N 3.125 124.347 121.223 -0.002 0.000 2.461 85 L HA 0.172 4.498 4.340 -0.024 0.000 0.272 85 L C 1.172 178.046 176.870 0.007 0.000 1.197 85 L CA 0.222 55.063 54.840 0.002 0.000 0.836 85 L CB -0.019 42.040 42.059 -0.001 0.000 1.105 85 L HN 0.262 nan 8.230 nan 0.000 0.477 86 K N 1.677 122.084 120.400 0.012 0.000 2.203 86 K HA 0.270 4.575 4.320 -0.024 0.000 0.251 86 K C -0.613 175.996 176.600 0.015 0.000 0.944 86 K CA -1.111 55.184 56.287 0.013 0.000 0.829 86 K CB 1.309 33.817 32.500 0.015 0.000 1.125 86 K HN 0.346 nan 8.250 nan 0.000 0.430 87 N N 0.862 119.569 118.700 0.011 0.000 2.294 87 N HA -0.041 4.685 4.740 -0.024 0.000 0.263 87 N C 0.855 176.369 175.510 0.007 0.000 1.281 87 N CA 2.085 55.141 53.050 0.009 0.000 0.846 87 N CB 0.156 38.645 38.487 0.003 0.000 1.061 87 N HN 0.805 nan 8.380 nan 0.000 0.478 88 G N 2.231 111.034 108.800 0.005 0.000 2.213 88 G HA2 -0.239 3.707 3.960 -0.024 0.000 0.226 88 G HA3 -0.239 3.707 3.960 -0.024 0.000 0.226 88 G C -0.207 174.701 174.900 0.013 0.000 0.992 88 G CA 0.071 45.168 45.100 -0.005 0.000 0.632 88 G HN 0.660 nan 8.290 nan 0.000 0.511 89 D N 0.990 121.407 120.400 0.029 0.000 2.382 89 D HA 0.504 5.129 4.640 -0.024 0.000 0.240 89 D C 1.127 177.468 176.300 0.067 0.000 1.146 89 D CA 0.643 54.668 54.000 0.041 0.000 0.897 89 D CB 0.921 41.742 40.800 0.035 0.000 1.197 89 D HN 0.840 nan 8.370 nan 0.000 0.432 90 I N -1.643 118.967 120.570 0.067 0.000 2.509 90 I HA 0.649 4.805 4.170 -0.024 0.000 0.293 90 I C -0.986 175.165 176.117 0.056 0.000 1.020 90 I CA -0.993 60.363 61.300 0.094 0.000 1.088 90 I CB 2.107 40.163 38.000 0.095 0.000 1.267 90 I HN 0.039 nan 8.210 nan 0.000 0.430 91 V N 5.661 125.620 119.914 0.074 0.000 2.686 91 V HA 0.440 4.546 4.120 -0.024 0.000 0.306 91 V C -1.040 175.096 176.094 0.071 0.000 1.065 91 V CA -0.458 61.871 62.300 0.049 0.000 0.894 91 V CB 1.961 33.803 31.823 0.032 0.000 1.004 91 V HN 0.952 nan 8.190 nan 0.000 0.424 92 N N 6.455 125.161 118.700 0.009 0.000 2.455 92 N HA 0.431 5.157 4.740 -0.024 0.000 0.280 92 N C -1.054 174.485 175.510 0.047 0.000 1.055 92 N CA -0.270 52.774 53.050 -0.009 0.000 0.961 92 N CB 1.285 39.719 38.487 -0.088 0.000 1.121 92 N HN 0.705 nan 8.380 nan 0.000 0.476 93 I N 2.099 122.743 120.570 0.123 0.000 2.362 93 I HA 0.171 4.326 4.170 -0.024 0.000 0.289 93 I C -0.499 175.666 176.117 0.079 0.000 0.994 93 I CA -0.801 60.539 61.300 0.067 0.000 1.158 93 I CB 1.628 39.617 38.000 -0.019 0.000 1.315 93 I HN 0.388 nan 8.210 nan 0.000 0.451 94 D N 6.441 126.873 120.400 0.052 0.000 2.425 94 D HA 0.453 5.079 4.640 -0.024 0.000 0.240 94 D C -1.126 175.205 176.300 0.050 0.000 1.080 94 D CA -0.235 53.800 54.000 0.059 0.000 0.836 94 D CB 1.982 42.824 40.800 0.070 0.000 1.125 94 D HN 0.085 nan 8.370 nan 0.000 0.525 95 V N 3.139 123.086 119.914 0.054 0.000 2.581 95 V HA 0.609 4.715 4.120 -0.024 0.000 0.303 95 V C 0.023 176.125 176.094 0.013 0.000 1.041 95 V CA -0.436 61.882 62.300 0.031 0.000 0.907 95 V CB 2.197 34.040 31.823 0.033 0.000 0.994 95 V HN 0.654 nan 8.190 nan 0.000 0.442 96 T N 3.614 118.137 114.554 -0.052 0.000 2.881 96 T HA 0.519 4.855 4.350 -0.024 0.000 0.291 96 T C -0.607 173.962 174.700 -0.219 0.000 0.990 96 T CA -0.413 61.590 62.100 -0.162 0.000 0.976 96 T CB 1.543 70.182 68.868 -0.381 0.000 0.970 96 T HN 0.705 nan 8.240 nan 0.000 0.438 97 V N 1.880 121.672 119.914 -0.204 0.000 2.630 97 V HA 0.752 4.857 4.120 -0.024 0.000 0.305 97 V C -0.495 175.370 176.094 -0.382 0.000 1.046 97 V CA -0.985 61.174 62.300 -0.235 0.000 0.934 97 V CB 1.251 32.986 31.823 -0.146 0.000 1.003 97 V HN 0.845 nan 8.190 nan 0.000 0.451 98 I N 4.820 125.124 120.570 -0.443 0.000 2.355 98 I HA 0.496 4.652 4.170 -0.024 0.000 0.288 98 I C -0.859 175.086 176.117 -0.287 0.000 0.999 98 I CA -0.453 60.508 61.300 -0.564 0.000 1.163 98 I CB 1.550 39.118 38.000 -0.720 0.000 1.316 98 I HN 0.534 nan 8.210 nan 0.000 0.454 99 L N 6.796 127.911 121.223 -0.180 0.000 2.372 99 L HA 0.454 4.780 4.340 -0.024 0.000 0.274 99 L C 0.055 176.927 176.870 0.003 0.000 0.988 99 L CA 0.201 54.990 54.840 -0.084 0.000 0.833 99 L CB 1.042 43.060 42.059 -0.070 0.000 1.236 99 L HN 0.580 nan 8.230 nan 0.000 0.410 100 D N 4.244 124.646 120.400 0.004 0.000 2.751 100 D HA -0.182 4.444 4.640 -0.024 0.000 0.233 100 D C 1.090 177.475 176.300 0.142 0.000 1.149 100 D CA 1.911 55.955 54.000 0.074 0.000 0.682 100 D CB -0.937 39.923 40.800 0.100 0.000 1.068 100 D HN 1.333 nan 8.370 nan 0.000 0.429 101 G N -2.400 106.397 108.800 -0.005 0.000 2.176 101 G HA2 -0.300 3.646 3.960 -0.024 0.000 0.253 101 G HA3 -0.300 3.646 3.960 -0.024 0.000 0.253 101 G C 0.055 174.803 174.900 -0.252 0.000 0.979 101 G CA 0.234 45.257 45.100 -0.128 0.000 0.641 101 G HN 0.290 nan 8.290 nan 0.000 0.530 102 W N -0.233 121.013 121.300 -0.090 0.000 2.666 102 W HA 0.763 5.408 4.660 -0.025 0.000 0.334 102 W C -0.389 176.051 176.519 -0.132 0.000 1.051 102 W CA -1.324 56.000 57.345 -0.034 0.000 1.224 102 W CB 0.924 30.324 29.460 -0.101 0.000 1.405 102 W HN 0.053 nan 8.180 nan 0.000 0.513 103 Y N 1.732 122.038 120.300 0.010 0.000 2.326 103 Y HA 0.594 5.128 4.550 -0.026 0.000 0.337 103 Y C 0.823 176.654 175.900 -0.116 0.000 1.023 103 Y CA -1.044 56.981 58.100 -0.126 0.000 1.143 103 Y CB 1.331 39.667 38.460 -0.205 0.000 1.183 103 Y HN 0.468 nan 8.280 nan 0.000 0.485 104 G N 2.441 111.226 108.800 -0.025 0.000 2.487 104 G HA2 0.422 4.368 3.960 -0.024 0.000 0.314 104 G HA3 0.422 4.368 3.960 -0.024 0.000 0.314 104 G C -1.715 173.186 174.900 0.001 0.000 1.267 104 G CA -0.481 44.608 45.100 -0.018 0.000 0.937 104 G HN 0.476 nan 8.290 nan 0.000 0.481 105 D N 0.698 121.136 120.400 0.064 0.000 2.593 105 D HA 0.652 5.277 4.640 -0.024 0.000 0.251 105 D C -0.699 175.677 176.300 0.128 0.000 1.140 105 D CA -0.219 53.845 54.000 0.107 0.000 0.855 105 D CB 2.111 43.037 40.800 0.209 0.000 1.267 105 D HN 0.321 nan 8.370 nan 0.000 0.532 106 T N 1.122 115.744 114.554 0.112 0.000 2.942 106 T HA 0.625 4.961 4.350 -0.024 0.000 0.327 106 T C -1.602 173.142 174.700 0.073 0.000 1.360 106 T CA -0.460 61.700 62.100 0.100 0.000 1.055 106 T CB 0.884 69.834 68.868 0.136 0.000 1.261 106 T HN 0.381 nan 8.240 nan 0.000 0.485 107 S N 3.638 119.360 115.700 0.036 0.000 2.564 107 S HA 0.895 5.350 4.470 -0.024 0.000 0.274 107 S C -1.048 173.516 174.600 -0.060 0.000 1.124 107 S CA -0.971 57.237 58.200 0.013 0.000 0.869 107 S CB 2.252 65.456 63.200 0.007 0.000 1.105 107 S HN 0.837 nan 8.310 nan 0.000 0.472 108 R N 0.417 120.839 120.500 -0.129 0.000 2.836 108 R HA 0.554 4.880 4.340 -0.024 0.000 0.269 108 R C -0.945 174.976 176.300 -0.632 0.000 1.010 108 R CA -1.017 54.823 56.100 -0.433 0.000 0.930 108 R CB 1.634 31.698 30.300 -0.393 0.000 1.218 108 R HN 0.555 nan 8.270 nan 0.000 0.473 109 M N 1.939 120.924 119.600 -1.026 0.000 2.249 109 M HA 0.329 4.795 4.480 -0.024 0.000 0.351 109 M C -0.946 174.951 176.300 -0.672 0.000 1.180 109 M CA -0.061 54.855 55.300 -0.640 0.000 1.127 109 M CB 0.516 32.781 32.600 -0.559 0.000 1.546 109 M HN 0.474 nan 8.290 nan 0.000 0.461 110 Y N 0.970 121.157 120.300 -0.187 0.000 2.462 110 Y HA 0.475 5.009 4.550 -0.026 0.000 0.346 110 Y C -0.645 175.249 175.900 -0.010 0.000 0.976 110 Y CA -0.867 57.138 58.100 -0.158 0.000 1.044 110 Y CB 1.493 39.891 38.460 -0.103 0.000 1.230 110 Y HN 0.412 nan 8.280 nan 0.000 0.455 111 Y N 1.283 121.638 120.300 0.092 0.000 2.304 111 Y HA 0.435 4.968 4.550 -0.029 0.000 0.328 111 Y C -0.081 175.854 175.900 0.058 0.000 1.123 111 Y CA -1.650 56.481 58.100 0.052 0.000 1.218 111 Y CB 0.775 39.251 38.460 0.026 0.000 1.207 111 Y HN 0.201 nan 8.280 nan 0.000 0.495 112 V N 3.703 123.735 119.914 0.197 0.000 2.328 112 V HA 0.604 4.709 4.120 -0.024 0.000 0.278 112 V C 0.740 176.877 176.094 0.072 0.000 1.021 112 V CA -0.160 62.202 62.300 0.105 0.000 0.838 112 V CB 0.385 32.246 31.823 0.063 0.000 0.999 112 V HN 1.108 nan 8.190 nan 0.000 0.447 113 G N 5.406 114.244 108.800 0.063 0.000 2.574 113 G HA2 -0.209 3.737 3.960 -0.024 0.000 0.286 113 G HA3 -0.209 3.737 3.960 -0.024 0.000 0.286 113 G C -0.363 174.548 174.900 0.019 0.000 1.212 113 G CA 0.183 45.303 45.100 0.034 0.000 0.979 113 G HN 0.659 nan 8.290 nan 0.000 0.557 114 D N 0.906 121.297 120.400 -0.015 0.000 2.274 114 D HA 0.510 5.136 4.640 -0.024 0.000 0.239 114 D C 0.197 176.438 176.300 -0.098 0.000 1.104 114 D CA -0.111 53.854 54.000 -0.057 0.000 0.840 114 D CB 1.738 42.514 40.800 -0.041 0.000 1.100 114 D HN 0.378 nan 8.370 nan 0.000 0.477 115 V N 1.610 121.398 119.914 -0.210 0.000 2.547 115 V HA 0.577 4.683 4.120 -0.024 0.000 0.299 115 V C 0.703 176.674 176.094 -0.205 0.000 1.040 115 V CA -0.857 61.300 62.300 -0.239 0.000 0.913 115 V CB 1.682 33.251 31.823 -0.423 0.000 0.992 115 V HN 0.681 nan 8.190 nan 0.000 0.449 116 A N 2.982 125.730 122.820 -0.120 0.000 2.280 116 A HA 0.456 4.762 4.320 -0.024 0.000 0.268 116 A C 1.121 178.662 177.584 -0.072 0.000 1.111 116 A CA -0.030 51.962 52.037 -0.076 0.000 0.814 116 A CB 0.031 19.010 19.000 -0.035 0.000 1.093 116 A HN 0.894 nan 8.150 nan 0.000 0.498 117 I N -0.274 120.275 120.570 -0.035 0.000 2.179 117 I HA -0.177 3.978 4.170 -0.024 0.000 0.242 117 I C 2.139 178.270 176.117 0.022 0.000 1.088 117 I CA 1.902 63.196 61.300 -0.010 0.000 1.357 117 I CB -0.388 37.616 38.000 0.007 0.000 1.051 117 I HN 0.761 nan 8.210 nan 0.000 0.409 118 K N 0.571 120.992 120.400 0.035 0.000 2.009 118 K HA -0.133 4.173 4.320 -0.024 0.000 0.210 118 K C -0.203 176.439 176.600 0.070 0.000 1.049 118 K CA 2.146 58.477 56.287 0.074 0.000 0.929 118 K CB -1.640 30.907 32.500 0.077 0.000 0.714 118 K HN 0.347 nan 8.250 nan 0.000 0.440 119 P HA -0.192 nan 4.420 nan 0.000 0.216 119 P C 0.680 178.008 177.300 0.047 0.000 1.153 119 P CA 1.439 64.557 63.100 0.031 0.000 0.858 119 P CB 0.054 31.759 31.700 0.009 0.000 0.789 120 K N -0.625 119.786 120.400 0.018 0.000 2.063 120 K HA -0.168 4.138 4.320 -0.024 0.000 0.208 120 K C 2.518 179.182 176.600 0.107 0.000 1.048 120 K CA 1.973 58.297 56.287 0.062 0.000 0.928 120 K CB -0.442 32.045 32.500 -0.022 0.000 0.713 120 K HN 0.016 nan 8.250 nan 0.000 0.442 121 R N 1.317 121.876 120.500 0.099 0.000 2.075 121 R HA -0.082 4.244 4.340 -0.024 0.000 0.232 121 R C 2.149 178.502 176.300 0.088 0.000 1.126 121 R CA 1.544 57.729 56.100 0.142 0.000 0.963 121 R CB -1.412 29.012 30.300 0.206 0.000 0.858 121 R HN 0.187 nan 8.270 nan 0.000 0.435 122 L N 0.691 121.892 121.223 -0.037 0.000 1.989 122 L HA -0.074 4.252 4.340 -0.024 0.000 0.211 122 L C 2.417 179.205 176.870 -0.137 0.000 1.071 122 L CA 2.002 56.632 54.840 -0.351 0.000 0.749 122 L CB -0.457 41.445 42.059 -0.261 0.000 0.890 122 L HN 0.447 nan 8.230 nan 0.000 0.431 123 I N -0.848 119.745 120.570 0.038 0.000 2.208 123 I HA -0.314 3.842 4.170 -0.024 0.000 0.245 123 I C 2.554 178.807 176.117 0.227 0.000 1.097 123 I CA 1.456 62.864 61.300 0.179 0.000 1.363 123 I CB -0.302 37.834 38.000 0.227 0.000 1.051 123 I HN 0.429 nan 8.210 nan 0.000 0.413 124 Q N 0.752 120.641 119.800 0.148 0.000 2.046 124 Q HA -0.140 4.186 4.340 -0.024 0.000 0.200 124 Q C 2.142 178.221 176.000 0.131 0.000 0.975 124 Q CA 1.869 57.748 55.803 0.126 0.000 0.836 124 Q CB -0.334 28.473 28.738 0.114 0.000 0.896 124 Q HN 0.337 nan 8.270 nan 0.000 0.428 125 V N 0.147 120.133 119.914 0.120 0.000 2.407 125 V HA -0.253 3.852 4.120 -0.024 0.000 0.248 125 V C 2.119 178.302 176.094 0.148 0.000 1.055 125 V CA 2.110 64.507 62.300 0.162 0.000 1.049 125 V CB -0.889 31.051 31.823 0.195 0.000 0.662 125 V HN 0.466 nan 8.190 nan 0.000 0.455 126 T N -0.852 113.767 114.554 0.108 0.000 2.708 126 T HA -0.235 4.100 4.350 -0.024 0.000 0.266 126 T C 1.756 176.520 174.700 0.107 0.000 1.037 126 T CA 2.078 64.269 62.100 0.152 0.000 1.146 126 T CB -0.389 68.614 68.868 0.226 0.000 0.865 126 T HN 0.567 nan 8.240 nan 0.000 0.435 127 Y N 2.419 122.645 120.300 -0.122 0.000 2.128 127 Y HA -0.198 4.336 4.550 -0.026 0.000 0.284 127 Y C 2.075 177.756 175.900 -0.365 0.000 1.154 127 Y CA 1.606 59.346 58.100 -0.599 0.000 1.149 127 Y CB -0.438 37.454 38.460 -0.948 0.000 0.976 127 Y HN 0.143 nan 8.280 nan 0.000 0.505 128 D N 0.043 120.290 120.400 -0.256 0.000 2.144 128 D HA -0.147 4.479 4.640 -0.024 0.000 0.200 128 D C 2.278 178.198 176.300 -0.633 0.000 0.978 128 D CA 1.327 55.062 54.000 -0.443 0.000 0.833 128 D CB -0.558 40.059 40.800 -0.305 0.000 0.961 128 D HN 0.499 nan 8.370 nan 0.000 0.470 129 A N 1.276 123.883 122.820 -0.354 0.000 1.877 129 A HA -0.178 4.128 4.320 -0.024 0.000 0.216 129 A C 2.209 179.663 177.584 -0.218 0.000 1.186 129 A CA 1.637 53.553 52.037 -0.201 0.000 0.620 129 A CB -0.680 18.381 19.000 0.101 0.000 0.822 129 A HN 0.230 nan 8.150 nan 0.000 0.443 130 M N -1.207 118.259 119.600 -0.224 0.000 2.082 130 M HA -0.225 4.241 4.480 -0.024 0.000 0.258 130 M C 1.944 178.052 176.300 -0.320 0.000 1.069 130 M CA 2.203 57.367 55.300 -0.227 0.000 1.102 130 M CB -0.261 32.201 32.600 -0.231 0.000 1.336 130 M HN 0.323 nan 8.290 nan 0.000 0.404 131 M N 0.381 119.688 119.600 -0.489 0.000 2.159 131 M HA -0.150 4.315 4.480 -0.024 0.000 0.263 131 M C 1.919 178.008 176.300 -0.352 0.000 1.063 131 M CA 1.488 56.514 55.300 -0.457 0.000 1.110 131 M CB -1.329 30.950 32.600 -0.536 0.000 1.374 131 M HN 0.211 nan 8.290 nan 0.000 0.411 132 K N -0.011 120.178 120.400 -0.352 0.000 2.057 132 K HA -0.044 4.262 4.320 -0.024 0.000 0.207 132 K C 2.145 178.648 176.600 -0.160 0.000 1.049 132 K CA 1.574 57.711 56.287 -0.251 0.000 0.931 132 K CB -1.180 31.156 32.500 -0.273 0.000 0.714 132 K HN 0.453 nan 8.250 nan 0.000 0.440 133 G N 1.681 110.394 108.800 -0.145 0.000 2.446 133 G HA2 -0.232 3.714 3.960 -0.024 0.000 0.217 133 G HA3 -0.232 3.714 3.960 -0.024 0.000 0.217 133 G C 1.716 176.539 174.900 -0.128 0.000 1.168 133 G CA 0.806 45.854 45.100 -0.086 0.000 0.771 133 G HN 0.225 nan 8.290 nan 0.000 0.551 134 I N 0.507 120.928 120.570 -0.248 0.000 2.226 134 I HA -0.141 4.015 4.170 -0.024 0.000 0.245 134 I C 2.657 178.396 176.117 -0.629 0.000 1.100 134 I CA 1.200 62.225 61.300 -0.458 0.000 1.374 134 I CB -0.273 37.362 38.000 -0.607 0.000 1.057 134 I HN 0.236 nan 8.210 nan 0.000 0.413 135 E N 0.310 120.250 120.200 -0.433 0.000 2.338 135 E HA -0.163 4.173 4.350 -0.024 0.000 0.197 135 E C 2.150 178.746 176.600 -0.007 0.000 1.007 135 E CA 1.211 57.496 56.400 -0.192 0.000 0.849 135 E CB 0.018 29.673 29.700 -0.075 0.000 0.774 135 E HN 0.546 nan 8.360 nan 0.000 0.506 136 V N -1.796 118.104 119.914 -0.023 0.000 3.041 136 V HA 0.013 4.118 4.120 -0.024 0.000 0.260 136 V C 0.990 177.140 176.094 0.094 0.000 1.105 136 V CA 0.065 62.395 62.300 0.051 0.000 1.125 136 V CB -0.209 31.646 31.823 0.054 0.000 0.730 136 V HN -0.140 nan 8.190 nan 0.000 0.479 137 V N 4.462 124.433 119.914 0.095 0.000 2.450 137 V HA 0.398 4.503 4.120 -0.024 0.000 0.281 137 V C 0.447 176.684 176.094 0.238 0.000 1.019 137 V CA 0.585 62.993 62.300 0.181 0.000 1.062 137 V CB -0.591 31.331 31.823 0.165 0.000 0.979 137 V HN 0.967 nan 8.190 nan 0.000 0.477 138 R N 4.036 124.649 120.500 0.188 0.000 2.709 138 R HA 0.493 4.819 4.340 -0.024 0.000 0.270 138 R C -3.409 172.968 176.300 0.129 0.000 1.038 138 R CA -2.037 54.153 56.100 0.150 0.000 0.872 138 R CB 1.106 31.475 30.300 0.114 0.000 1.259 138 R HN 0.282 nan 8.270 nan 0.000 0.473 139 P HA 0.034 nan 4.420 nan 0.000 0.262 139 P C 0.656 177.999 177.300 0.071 0.000 1.182 139 P CA 1.946 65.102 63.100 0.093 0.000 0.761 139 P CB 0.715 32.460 31.700 0.075 0.000 0.795 140 G N 1.712 110.551 108.800 0.064 0.000 2.268 140 G HA2 -0.218 3.728 3.960 -0.024 0.000 0.240 140 G HA3 -0.218 3.728 3.960 -0.024 0.000 0.240 140 G C 0.532 175.458 174.900 0.043 0.000 1.010 140 G CA 0.058 45.186 45.100 0.046 0.000 0.618 140 G HN 0.850 nan 8.290 nan 0.000 0.516 141 A N 0.477 123.332 122.820 0.057 0.000 2.386 141 A HA 0.603 4.908 4.320 -0.024 0.000 0.246 141 A C 0.602 178.209 177.584 0.038 0.000 1.089 141 A CA 0.526 52.593 52.037 0.051 0.000 0.790 141 A CB 0.381 19.424 19.000 0.071 0.000 1.042 141 A HN 0.338 nan 8.150 nan 0.000 0.497 142 K N 0.327 120.738 120.400 0.018 0.000 2.156 142 K HA 0.328 4.634 4.320 -0.024 0.000 0.250 142 K C 0.514 177.103 176.600 -0.019 0.000 0.955 142 K CA -0.846 55.439 56.287 -0.004 0.000 0.855 142 K CB 1.598 34.089 32.500 -0.016 0.000 1.101 142 K HN 0.479 nan 8.250 nan 0.000 0.434 143 L N 2.072 123.265 121.223 -0.051 0.000 2.083 143 L HA -0.099 4.227 4.340 -0.024 0.000 0.209 143 L C 1.935 178.759 176.870 -0.077 0.000 1.083 143 L CA 2.042 56.823 54.840 -0.098 0.000 0.752 143 L CB -0.744 41.234 42.059 -0.135 0.000 0.899 143 L HN 0.995 nan 8.230 nan 0.000 0.433 144 G N -1.733 107.034 108.800 -0.055 0.000 2.471 144 G HA2 -0.212 3.734 3.960 -0.024 0.000 0.219 144 G HA3 -0.212 3.734 3.960 -0.024 0.000 0.219 144 G C 1.182 176.095 174.900 0.022 0.000 1.125 144 G CA 0.631 45.710 45.100 -0.035 0.000 0.775 144 G HN 0.368 nan 8.290 nan 0.000 0.548 145 D N 0.928 121.340 120.400 0.020 0.000 2.149 145 D HA -0.108 4.518 4.640 -0.024 0.000 0.198 145 D C 2.443 178.802 176.300 0.098 0.000 0.990 145 D CA 0.533 54.574 54.000 0.068 0.000 0.839 145 D CB -0.101 40.726 40.800 0.046 0.000 0.948 145 D HN 0.403 nan 8.370 nan 0.000 0.460 146 I N 0.967 121.564 120.570 0.046 0.000 2.113 146 I HA -0.161 3.995 4.170 -0.024 0.000 0.238 146 I C 2.661 178.802 176.117 0.041 0.000 1.070 146 I CA 1.540 62.861 61.300 0.035 0.000 1.332 146 I CB -0.630 37.376 38.000 0.010 0.000 1.044 146 I HN 0.015 nan 8.210 nan 0.000 0.402 147 G N -0.390 108.421 108.800 0.019 0.000 2.422 147 G HA2 -0.326 3.620 3.960 -0.024 0.000 0.218 147 G HA3 -0.326 3.620 3.960 -0.024 0.000 0.218 147 G C 1.680 176.636 174.900 0.094 0.000 1.146 147 G CA 0.738 45.851 45.100 0.021 0.000 0.769 147 G HN 0.365 nan 8.290 nan 0.000 0.547 148 Y N 1.963 122.271 120.300 0.013 0.000 2.181 148 Y HA -0.015 4.521 4.550 -0.023 0.000 0.288 148 Y C 2.914 178.849 175.900 0.059 0.000 1.146 148 Y CA 1.450 59.574 58.100 0.041 0.000 1.164 148 Y CB -0.343 38.134 38.460 0.028 0.000 0.982 148 Y HN 0.246 nan 8.280 nan 0.000 0.515 149 A N 0.188 123.061 122.820 0.089 0.000 1.902 149 A HA -0.153 4.153 4.320 -0.024 0.000 0.217 149 A C 2.285 179.866 177.584 -0.005 0.000 1.181 149 A CA 1.931 53.982 52.037 0.023 0.000 0.623 149 A CB -1.046 17.987 19.000 0.056 0.000 0.818 149 A HN 0.566 nan 8.150 nan 0.000 0.443 150 I N -0.956 119.620 120.570 0.011 0.000 2.133 150 I HA -0.286 3.870 4.170 -0.024 0.000 0.238 150 I C 2.828 178.985 176.117 0.068 0.000 1.074 150 I CA 1.789 63.112 61.300 0.039 0.000 1.342 150 I CB -0.463 37.563 38.000 0.044 0.000 1.053 150 I HN 0.499 nan 8.210 nan 0.000 0.404 151 Q N 0.814 120.635 119.800 0.034 0.000 2.061 151 Q HA -0.223 4.103 4.340 -0.024 0.000 0.204 151 Q C 2.321 178.295 176.000 -0.044 0.000 0.984 151 Q CA 2.497 58.315 55.803 0.024 0.000 0.846 151 Q CB 0.022 28.784 28.738 0.041 0.000 0.902 151 Q HN 0.425 nan 8.270 nan 0.000 0.421 152 S N -0.342 115.240 115.700 -0.196 0.000 2.370 152 S HA -0.187 4.268 4.470 -0.024 0.000 0.226 152 S C 1.519 176.109 174.600 -0.017 0.000 1.033 152 S CA 1.342 59.412 58.200 -0.217 0.000 1.011 152 S CB -0.503 62.416 63.200 -0.469 0.000 0.852 152 S HN 0.513 nan 8.310 nan 0.000 0.457 153 Y N 2.035 122.312 120.300 -0.040 0.000 2.220 153 Y HA -0.032 4.503 4.550 -0.025 0.000 0.291 153 Y C 2.454 178.454 175.900 0.167 0.000 1.129 153 Y CA 0.999 59.144 58.100 0.074 0.000 1.161 153 Y CB -0.612 37.855 38.460 0.013 0.000 0.997 153 Y HN 0.221 nan 8.280 nan 0.000 0.522 154 A N 0.174 123.129 122.820 0.224 0.000 1.873 154 A HA -0.185 4.121 4.320 -0.024 0.000 0.215 154 A C 2.054 179.731 177.584 0.154 0.000 1.186 154 A CA 1.942 54.111 52.037 0.221 0.000 0.616 154 A CB -0.668 18.460 19.000 0.214 0.000 0.823 154 A HN 0.606 nan 8.150 nan 0.000 0.442 155 E N -0.359 119.884 120.200 0.072 0.000 2.152 155 E HA -0.122 4.214 4.350 -0.024 0.000 0.192 155 E C 1.853 178.424 176.600 -0.048 0.000 0.983 155 E CA 1.035 57.444 56.400 0.014 0.000 0.818 155 E CB -0.086 29.606 29.700 -0.013 0.000 0.758 155 E HN 0.556 nan 8.360 nan 0.000 0.467 156 K N -0.103 120.253 120.400 -0.074 0.000 2.366 156 K HA -0.052 4.254 4.320 -0.024 0.000 0.198 156 K C 1.039 177.446 176.600 -0.321 0.000 1.044 156 K CA 0.641 56.824 56.287 -0.173 0.000 0.973 156 K CB 0.059 32.453 32.500 -0.177 0.000 0.767 156 K HN 0.153 nan 8.250 nan 0.000 0.475 157 H N 0.177 119.108 119.070 -0.233 0.000 2.524 157 H HA 0.137 4.679 4.556 -0.024 0.000 0.280 157 H C -0.459 174.658 175.328 -0.351 0.000 1.018 157 H CA 0.168 56.076 56.048 -0.235 0.000 1.165 157 H CB 0.037 29.680 29.762 -0.197 0.000 1.411 157 H HN 0.253 nan 8.280 nan 0.000 0.569 158 N N -1.922 116.632 118.700 -0.244 0.000 2.937 158 N HA -0.201 4.525 4.740 -0.024 0.000 0.248 158 N C -1.306 173.932 175.510 -0.452 0.000 1.069 158 N CA 0.304 53.151 53.050 -0.338 0.000 0.822 158 N CB -1.594 36.662 38.487 -0.385 0.000 1.122 158 N HN 0.258 nan 8.380 nan 0.000 0.554 159 Y N 0.279 120.607 120.300 0.047 0.000 2.621 159 Y HA 0.728 5.266 4.550 -0.021 0.000 0.334 159 Y C 0.820 176.758 175.900 0.063 0.000 1.074 159 Y CA -0.998 57.140 58.100 0.063 0.000 1.149 159 Y CB 1.310 39.820 38.460 0.083 0.000 1.302 159 Y HN 0.076 nan 8.280 nan 0.000 0.501 160 S N -0.352 115.509 115.700 0.269 0.000 2.621 160 S HA 0.803 5.259 4.470 -0.024 0.000 0.302 160 S C -1.341 173.372 174.600 0.189 0.000 1.093 160 S CA -0.794 57.520 58.200 0.191 0.000 1.017 160 S CB 1.459 64.784 63.200 0.208 0.000 1.077 160 S HN 0.341 nan 8.310 nan 0.000 0.517 161 V N 2.458 122.465 119.914 0.155 0.000 2.370 161 V HA 0.324 4.430 4.120 -0.024 0.000 0.279 161 V C 0.006 176.219 176.094 0.199 0.000 1.029 161 V CA -0.844 61.551 62.300 0.160 0.000 0.870 161 V CB 1.340 33.245 31.823 0.137 0.000 0.984 161 V HN 0.829 nan 8.190 nan 0.000 0.451 162 V N 6.931 126.969 119.914 0.207 0.000 2.540 162 V HA 0.108 4.213 4.120 -0.024 0.000 0.297 162 V C 1.353 177.591 176.094 0.240 0.000 1.024 162 V CA 0.467 62.903 62.300 0.228 0.000 1.105 162 V CB 0.557 32.504 31.823 0.206 0.000 0.938 162 V HN 0.854 nan 8.190 nan 0.000 0.482 163 R N 1.866 122.491 120.500 0.209 0.000 2.225 163 R HA 0.079 4.405 4.340 -0.024 0.000 0.194 163 R C 0.877 177.282 176.300 0.175 0.000 0.957 163 R CA 0.231 56.429 56.100 0.163 0.000 1.042 163 R CB 0.211 30.436 30.300 -0.125 0.000 1.004 163 R HN 0.659 nan 8.270 nan 0.000 0.509 164 D N -0.434 119.969 120.400 0.006 0.000 2.348 164 D HA -0.005 4.621 4.640 -0.024 0.000 0.211 164 D C -0.370 175.556 176.300 -0.624 0.000 0.998 164 D CA 0.928 54.730 54.000 -0.330 0.000 0.873 164 D CB 0.298 40.763 40.800 -0.559 0.000 0.925 164 D HN 0.111 nan 8.370 nan 0.000 0.524 165 Y N -0.018 120.344 120.300 0.103 0.000 2.393 165 Y HA 0.408 4.953 4.550 -0.009 0.000 0.341 165 Y C 0.841 176.812 175.900 0.119 0.000 0.988 165 Y CA -0.978 57.174 58.100 0.088 0.000 1.078 165 Y CB 1.920 40.398 38.460 0.031 0.000 1.203 165 Y HN -0.304 nan 8.280 nan 0.000 0.453 166 T N -1.178 113.514 114.554 0.229 0.000 2.887 166 T HA 0.778 5.114 4.350 -0.024 0.000 0.292 166 T C 0.324 175.181 174.700 0.263 0.000 1.087 166 T CA -0.760 61.453 62.100 0.189 0.000 1.009 166 T CB 1.479 70.413 68.868 0.110 0.000 1.203 166 T HN 0.841 nan 8.240 nan 0.000 0.518 167 G N 0.024 108.944 108.800 0.201 0.000 2.631 167 G HA2 0.563 4.509 3.960 -0.024 0.000 0.271 167 G HA3 0.563 4.509 3.960 -0.024 0.000 0.271 167 G C -0.571 174.478 174.900 0.249 0.000 1.302 167 G CA -0.314 44.897 45.100 0.186 0.000 1.002 167 G HN 1.359 nan 8.290 nan 0.000 0.519 168 H N -3.992 115.210 119.070 0.220 0.000 3.068 168 H HA 0.540 5.081 4.556 -0.025 0.000 0.342 168 H C 0.158 175.646 175.328 0.266 0.000 1.284 168 H CA -0.707 55.465 56.048 0.206 0.000 1.181 168 H CB 0.375 30.291 29.762 0.257 0.000 1.898 168 H HN 0.833 nan 8.280 nan 0.000 0.540 169 G N 0.561 109.561 108.800 0.333 0.000 2.559 169 G HA2 0.377 4.323 3.960 -0.024 0.000 0.235 169 G HA3 0.377 4.323 3.960 -0.024 0.000 0.235 169 G C -0.505 174.620 174.900 0.376 0.000 1.266 169 G CA 0.179 45.488 45.100 0.349 0.000 0.847 169 G HN 0.886 nan 8.290 nan 0.000 0.583 170 I N 0.161 120.931 120.570 0.334 0.000 2.984 170 I HA 0.647 4.802 4.170 -0.024 0.000 0.303 170 I C 0.427 176.712 176.117 0.281 0.000 1.381 170 I CA 0.215 61.668 61.300 0.256 0.000 0.988 170 I CB 1.821 39.965 38.000 0.240 0.000 1.307 170 I HN 0.984 nan 8.210 nan 0.000 0.460 171 G N 4.410 113.324 108.800 0.190 0.000 2.229 171 G HA2 0.050 3.996 3.960 -0.024 0.000 0.089 171 G HA3 0.050 3.996 3.960 -0.024 0.000 0.089 171 G C 0.157 175.045 174.900 -0.020 0.000 0.832 171 G CA -0.380 44.908 45.100 0.313 0.000 1.234 171 G HN 0.496 nan 8.290 nan 0.000 0.466 172 R N -0.192 120.073 120.500 -0.391 0.000 2.310 172 R HA 0.476 4.802 4.340 -0.024 0.000 0.202 172 R C -0.142 176.052 176.300 -0.176 0.000 0.933 172 R CA 0.238 56.054 56.100 -0.474 0.000 1.054 172 R CB 0.525 30.444 30.300 -0.636 0.000 0.985 172 R HN 0.162 nan 8.270 nan 0.000 0.489 173 V N 0.204 119.954 119.914 -0.273 0.000 2.823 173 V HA 0.106 4.212 4.120 -0.024 0.000 0.312 173 V C 0.230 175.872 176.094 -0.753 0.000 1.072 173 V CA -0.691 61.380 62.300 -0.382 0.000 0.937 173 V CB 1.795 33.550 31.823 -0.113 0.000 1.013 173 V HN -0.014 nan 8.190 nan 0.000 0.430 174 F N 2.496 121.763 119.950 -1.139 0.000 2.060 174 F HA 0.074 4.585 4.527 -0.027 0.000 0.295 174 F C 0.929 176.274 175.800 -0.759 0.000 1.120 174 F CA 1.269 58.595 58.000 -1.122 0.000 1.205 174 F CB -0.170 38.303 39.000 -0.879 0.000 0.986 174 F HN 0.591 nan 8.300 nan 0.000 0.470 175 H N -0.238 118.781 119.070 -0.085 0.000 2.708 175 H HA 0.381 4.922 4.556 -0.025 0.000 0.320 175 H C -0.924 174.411 175.328 0.010 0.000 0.991 175 H CA -0.810 55.146 56.048 -0.153 0.000 1.243 175 H CB 1.164 30.719 29.762 -0.346 0.000 1.446 175 H HN -0.034 nan 8.280 nan 0.000 0.502 176 D N 1.389 121.910 120.400 0.202 0.000 2.566 176 D HA 0.426 5.052 4.640 -0.024 0.000 0.254 176 D C -0.370 176.031 176.300 0.168 0.000 1.090 176 D CA -0.731 53.362 54.000 0.154 0.000 1.034 176 D CB 1.185 42.070 40.800 0.142 0.000 1.434 176 D HN 0.525 nan 8.370 nan 0.000 0.509 177 K N 0.709 121.180 120.400 0.118 0.000 2.295 177 K HA 0.504 4.810 4.320 -0.024 0.000 0.270 177 K C -2.334 174.329 176.600 0.106 0.000 1.011 177 K CA -0.899 55.443 56.287 0.091 0.000 0.953 177 K CB -0.185 32.347 32.500 0.053 0.000 0.956 177 K HN 0.425 nan 8.250 nan 0.000 0.477 178 P HA 0.379 nan 4.420 nan 0.000 0.288 178 P C -0.765 176.547 177.300 0.020 0.000 1.297 178 P CA -0.634 62.472 63.100 0.009 0.000 0.864 178 P CB 1.319 32.983 31.700 -0.059 0.000 1.237 179 S N 0.373 116.076 115.700 0.006 0.000 2.531 179 S HA 0.245 4.701 4.470 -0.024 0.000 0.279 179 S C 0.441 175.003 174.600 -0.062 0.000 1.305 179 S CA -0.152 58.056 58.200 0.012 0.000 1.058 179 S CB -0.414 62.786 63.200 -0.000 0.000 0.899 179 S HN 0.207 nan 8.310 nan 0.000 0.493 180 I N 4.585 125.130 120.570 -0.042 0.000 2.361 180 I HA 0.232 4.387 4.170 -0.024 0.000 0.282 180 I C -0.409 175.673 176.117 -0.058 0.000 1.075 180 I CA -0.591 60.646 61.300 -0.105 0.000 1.205 180 I CB 0.023 37.969 38.000 -0.090 0.000 1.406 180 I HN 0.372 nan 8.210 nan 0.000 0.481 181 L N 6.246 127.389 121.223 -0.132 0.000 2.439 181 L HA 0.185 4.511 4.340 -0.024 0.000 0.269 181 L C 1.586 178.377 176.870 -0.132 0.000 1.179 181 L CA 0.519 55.238 54.840 -0.200 0.000 0.828 181 L CB 0.135 41.895 42.059 -0.499 0.000 1.106 181 L HN 0.388 nan 8.230 nan 0.000 0.467 182 N N 1.390 120.081 118.700 -0.016 0.000 2.322 182 N HA 0.034 4.759 4.740 -0.024 0.000 0.194 182 N C -0.916 174.689 175.510 0.158 0.000 1.126 182 N CA 0.218 53.323 53.050 0.091 0.000 0.845 182 N CB 0.251 38.836 38.487 0.163 0.000 0.976 182 N HN 0.610 nan 8.380 nan 0.000 0.475 183 Y N -2.283 118.045 120.300 0.045 0.000 2.588 183 Y HA 0.807 5.342 4.550 -0.025 0.000 0.343 183 Y C 0.094 176.028 175.900 0.056 0.000 1.065 183 Y CA -1.217 56.907 58.100 0.041 0.000 1.038 183 Y CB 1.262 39.736 38.460 0.023 0.000 1.297 183 Y HN -0.072 nan 8.280 nan 0.000 0.467 184 G N -0.213 108.693 108.800 0.177 0.000 2.321 184 G HA2 0.552 4.497 3.960 -0.024 0.000 0.298 184 G HA3 0.552 4.497 3.960 -0.024 0.000 0.298 184 G C -2.048 172.988 174.900 0.226 0.000 1.385 184 G CA -0.603 44.561 45.100 0.106 0.000 0.856 184 G HN 0.983 nan 8.290 nan 0.000 0.584 185 R N 0.017 120.594 120.500 0.128 0.000 2.368 185 R HA 0.767 5.093 4.340 -0.024 0.000 0.302 185 R C 0.284 176.548 176.300 -0.059 0.000 1.002 185 R CA -0.459 55.684 56.100 0.072 0.000 0.929 185 R CB 0.544 30.858 30.300 0.025 0.000 1.073 185 R HN 0.888 nan 8.270 nan 0.000 0.464 186 N N 0.908 119.401 118.700 -0.344 0.000 2.412 186 N HA 0.243 4.969 4.740 -0.024 0.000 0.254 186 N C 1.327 176.716 175.510 -0.202 0.000 1.232 186 N CA 1.899 54.708 53.050 -0.402 0.000 0.880 186 N CB 0.772 38.757 38.487 -0.837 0.000 1.076 186 N HN 1.206 nan 8.380 nan 0.000 0.458 187 G N 0.984 109.713 108.800 -0.120 0.000 2.153 187 G HA2 -0.255 3.691 3.960 -0.024 0.000 0.252 187 G HA3 -0.255 3.691 3.960 -0.024 0.000 0.252 187 G C 0.132 174.999 174.900 -0.055 0.000 0.994 187 G CA 0.818 45.872 45.100 -0.076 0.000 0.698 187 G HN 0.921 nan 8.290 nan 0.000 0.521 188 T N -2.305 112.218 114.554 -0.052 0.000 2.940 188 T HA 0.946 5.282 4.350 -0.024 0.000 0.288 188 T C 0.788 175.464 174.700 -0.039 0.000 1.033 188 T CA 0.394 62.470 62.100 -0.040 0.000 1.033 188 T CB 2.577 71.424 68.868 -0.035 0.000 1.079 188 T HN 2.305 nan 8.240 nan 0.000 0.496 189 G N 0.881 109.660 108.800 -0.035 0.000 2.685 189 G HA2 0.205 4.150 3.960 -0.024 0.000 0.387 189 G HA3 0.205 4.150 3.960 -0.024 0.000 0.387 189 G C -0.527 174.352 174.900 -0.035 0.000 1.324 189 G CA -0.534 44.541 45.100 -0.041 0.000 0.878 189 G HN 1.727 nan 8.290 nan 0.000 0.527 190 L N -1.850 119.349 121.223 -0.040 0.000 2.473 190 L HA 0.718 5.043 4.340 -0.024 0.000 0.268 190 L C 0.822 177.679 176.870 -0.022 0.000 1.215 190 L CA 0.200 55.023 54.840 -0.029 0.000 0.823 190 L CB -0.127 41.913 42.059 -0.031 0.000 1.099 190 L HN 0.681 nan 8.230 nan 0.000 0.483 191 T N 3.337 117.888 114.554 -0.005 0.000 2.749 191 T HA 0.482 4.818 4.350 -0.024 0.000 0.295 191 T C 0.128 174.846 174.700 0.030 0.000 0.936 191 T CA -0.351 61.756 62.100 0.012 0.000 1.060 191 T CB 0.354 69.232 68.868 0.016 0.000 0.904 191 T HN 0.397 nan 8.240 nan 0.000 0.500 192 L N 4.285 125.538 121.223 0.050 0.000 2.490 192 L HA 0.226 4.552 4.340 -0.024 0.000 0.274 192 L C 0.669 177.605 176.870 0.110 0.000 1.201 192 L CA 0.878 55.780 54.840 0.104 0.000 0.869 192 L CB -0.144 42.005 42.059 0.150 0.000 1.123 192 L HN 0.509 nan 8.230 nan 0.000 0.484 193 K N 2.194 122.673 120.400 0.132 0.000 2.371 193 K HA 0.305 4.611 4.320 -0.024 0.000 0.251 193 K C -0.607 176.083 176.600 0.149 0.000 0.934 193 K CA -0.979 55.376 56.287 0.113 0.000 0.798 193 K CB 1.863 34.412 32.500 0.081 0.000 1.204 193 K HN 0.528 nan 8.250 nan 0.000 0.427 194 E N 0.710 120.990 120.200 0.134 0.000 2.708 194 E HA -0.155 4.181 4.350 -0.024 0.000 0.260 194 E C 0.532 177.250 176.600 0.196 0.000 0.937 194 E CA 1.553 58.051 56.400 0.163 0.000 0.953 194 E CB 0.043 29.808 29.700 0.109 0.000 0.915 194 E HN 0.804 nan 8.360 nan 0.000 0.487 195 G N 3.670 112.660 108.800 0.318 0.000 2.175 195 G HA2 -0.281 3.665 3.960 -0.024 0.000 0.244 195 G HA3 -0.281 3.665 3.960 -0.024 0.000 0.244 195 G C 0.287 175.217 174.900 0.049 0.000 0.982 195 G CA 0.217 45.494 45.100 0.294 0.000 0.641 195 G HN 0.518 nan 8.290 nan 0.000 0.527 196 M N 0.562 120.251 119.600 0.148 0.000 2.233 196 M HA 0.581 5.046 4.480 -0.024 0.000 0.350 196 M C -0.373 176.079 176.300 0.253 0.000 1.176 196 M CA 0.147 55.561 55.300 0.190 0.000 1.150 196 M CB 0.405 33.211 32.600 0.345 0.000 1.530 196 M HN 0.029 nan 8.290 nan 0.000 0.459 197 F N 3.543 123.635 119.950 0.237 0.000 2.495 197 F HA 0.719 5.232 4.527 -0.024 0.000 0.327 197 F C -0.371 175.554 175.800 0.208 0.000 1.103 197 F CA -1.499 56.537 58.000 0.060 0.000 0.949 197 F CB 1.048 40.014 39.000 -0.056 0.000 1.142 197 F HN 0.503 nan 8.300 nan 0.000 0.457 198 F N -1.479 118.628 119.950 0.263 0.000 2.773 198 F HA 0.696 5.208 4.527 -0.025 0.000 0.314 198 F C -0.690 175.125 175.800 0.025 0.000 1.160 198 F CA -1.451 56.617 58.000 0.114 0.000 0.920 198 F CB 1.011 40.063 39.000 0.086 0.000 1.323 198 F HN 0.417 nan 8.300 nan 0.000 0.457 199 T N -0.483 114.154 114.554 0.139 0.000 2.928 199 T HA 0.775 5.110 4.350 -0.024 0.000 0.284 199 T C -1.086 173.725 174.700 0.185 0.000 1.008 199 T CA -0.699 61.419 62.100 0.031 0.000 1.057 199 T CB 1.607 70.342 68.868 -0.222 0.000 1.018 199 T HN 0.762 nan 8.240 nan 0.000 0.493 200 V N 3.294 123.289 119.914 0.134 0.000 2.407 200 V HA 0.474 4.580 4.120 -0.024 0.000 0.291 200 V C -0.154 175.996 176.094 0.093 0.000 1.018 200 V CA -0.743 61.633 62.300 0.126 0.000 0.842 200 V CB 1.018 32.899 31.823 0.096 0.000 0.996 200 V HN 1.108 nan 8.190 nan 0.000 0.426 201 E N 4.757 125.021 120.200 0.106 0.000 3.909 201 E HA 0.322 4.658 4.350 -0.024 0.000 0.236 201 E C -2.994 173.679 176.600 0.121 0.000 1.222 201 E CA -1.584 54.886 56.400 0.117 0.000 1.205 201 E CB 1.394 31.184 29.700 0.150 0.000 1.249 201 E HN 0.478 nan 8.360 nan 0.000 0.411 202 P HA 0.064 nan 4.420 nan 0.000 0.271 202 P C -0.565 176.802 177.300 0.112 0.000 1.216 202 P CA -0.075 63.093 63.100 0.115 0.000 0.776 202 P CB 0.889 32.647 31.700 0.096 0.000 0.881 203 M N 3.511 123.180 119.600 0.116 0.000 2.227 203 M HA 0.431 4.897 4.480 -0.024 0.000 0.335 203 M C -0.286 176.077 176.300 0.105 0.000 1.053 203 M CA -0.470 54.885 55.300 0.091 0.000 0.973 203 M CB 1.581 34.228 32.600 0.079 0.000 1.623 203 M HN 0.129 nan 8.290 nan 0.000 0.434 204 I N 3.272 123.888 120.570 0.078 0.000 2.466 204 I HA 0.426 4.582 4.170 -0.024 0.000 0.289 204 I C -0.794 175.353 176.117 0.051 0.000 1.026 204 I CA -0.730 60.618 61.300 0.080 0.000 1.078 204 I CB 1.647 39.679 38.000 0.053 0.000 1.249 204 I HN 0.639 nan 8.210 nan 0.000 0.429 205 N N 3.719 122.483 118.700 0.106 0.000 2.456 205 N HA 0.480 5.206 4.740 -0.024 0.000 0.296 205 N C 0.825 176.446 175.510 0.186 0.000 1.102 205 N CA -0.443 52.675 53.050 0.112 0.000 0.924 205 N CB 2.174 40.738 38.487 0.128 0.000 1.186 205 N HN 0.686 nan 8.380 nan 0.000 0.492 206 A N 1.033 123.956 122.820 0.173 0.000 1.968 206 A HA 0.168 4.474 4.320 -0.024 0.000 0.217 206 A C 1.253 178.987 177.584 0.251 0.000 1.169 206 A CA 1.567 53.794 52.037 0.318 0.000 0.638 206 A CB -0.528 18.602 19.000 0.216 0.000 0.812 206 A HN 0.641 nan 8.150 nan 0.000 0.446 207 G N -0.665 108.232 108.800 0.161 0.000 3.227 207 G HA2 0.269 4.215 3.960 -0.024 0.000 0.171 207 G HA3 0.269 4.215 3.960 -0.024 0.000 0.171 207 G C 0.046 175.019 174.900 0.121 0.000 1.463 207 G CA -0.227 44.942 45.100 0.115 0.000 1.016 207 G HN 0.368 nan 8.290 nan 0.000 0.594 208 N N -0.137 118.618 118.700 0.092 0.000 2.503 208 N HA 0.012 4.738 4.740 -0.024 0.000 0.267 208 N C 1.274 176.858 175.510 0.123 0.000 1.214 208 N CA -0.301 52.818 53.050 0.114 0.000 0.959 208 N CB 1.083 39.601 38.487 0.052 0.000 1.142 208 N HN 0.466 nan 8.380 nan 0.000 0.455 209 Y N 0.897 121.219 120.300 0.036 0.000 2.497 209 Y HA 0.085 4.622 4.550 -0.021 0.000 0.292 209 Y C 0.299 176.220 175.900 0.036 0.000 1.137 209 Y CA -0.217 57.905 58.100 0.036 0.000 1.285 209 Y CB -0.509 37.956 38.460 0.009 0.000 0.991 209 Y HN 0.353 nan 8.280 nan 0.000 0.556 210 D N 1.778 121.763 120.400 -0.693 0.000 2.389 210 D HA 0.205 4.831 4.640 -0.024 0.000 0.247 210 D C -0.106 176.061 176.300 -0.222 0.000 1.128 210 D CA 0.461 54.080 54.000 -0.635 0.000 0.884 210 D CB 0.981 41.460 40.800 -0.534 0.000 1.194 210 D HN 0.444 nan 8.370 nan 0.000 0.441 211 T N 0.692 115.172 114.554 -0.123 0.000 2.916 211 T HA 0.714 5.049 4.350 -0.024 0.000 0.292 211 T C 0.023 174.736 174.700 0.023 0.000 1.064 211 T CA -0.931 61.169 62.100 -0.000 0.000 1.011 211 T CB 0.902 69.827 68.868 0.095 0.000 1.152 211 T HN 0.306 nan 8.240 nan 0.000 0.510 212 I N 1.782 122.377 120.570 0.043 0.000 2.466 212 I HA 0.385 4.541 4.170 -0.024 0.000 0.289 212 I C -1.055 175.100 176.117 0.062 0.000 1.026 212 I CA -1.209 60.119 61.300 0.046 0.000 1.078 212 I CB 2.081 40.098 38.000 0.029 0.000 1.249 212 I HN 0.533 nan 8.210 nan 0.000 0.429 213 L N 5.702 126.974 121.223 0.081 0.000 2.290 213 L HA 0.334 4.659 4.340 -0.024 0.000 0.284 213 L C 0.528 177.427 176.870 0.047 0.000 1.078 213 L CA 0.442 55.326 54.840 0.074 0.000 0.815 213 L CB 1.453 43.576 42.059 0.106 0.000 1.162 213 L HN 0.638 nan 8.230 nan 0.000 0.435 214 S N 4.363 120.093 115.700 0.050 0.000 2.509 214 S HA 0.074 4.530 4.470 -0.024 0.000 0.287 214 S C 1.242 175.858 174.600 0.026 0.000 1.248 214 S CA -0.276 57.951 58.200 0.046 0.000 1.089 214 S CB 0.080 63.321 63.200 0.068 0.000 0.900 214 S HN 0.722 nan 8.310 nan 0.000 0.496 215 K N 3.946 124.355 120.400 0.016 0.000 2.147 215 K HA -0.093 4.213 4.320 -0.024 0.000 0.205 215 K C 1.782 178.387 176.600 0.007 0.000 1.049 215 K CA 0.729 57.018 56.287 0.002 0.000 0.936 215 K CB -0.486 32.015 32.500 0.002 0.000 0.722 215 K HN 0.617 nan 8.250 nan 0.000 0.446 216 L N 2.398 123.634 121.223 0.021 0.000 1.970 216 L HA -0.235 4.091 4.340 -0.024 0.000 0.212 216 L C 1.542 178.436 176.870 0.039 0.000 1.071 216 L CA 2.414 57.270 54.840 0.027 0.000 0.751 216 L CB -0.487 41.590 42.059 0.031 0.000 0.889 216 L HN 0.299 nan 8.230 nan 0.000 0.432 217 D N -2.574 117.865 120.400 0.064 0.000 2.389 217 D HA 0.178 4.804 4.640 -0.024 0.000 0.206 217 D C 1.553 177.928 176.300 0.125 0.000 1.055 217 D CA 0.665 54.732 54.000 0.111 0.000 0.856 217 D CB -0.024 40.861 40.800 0.142 0.000 0.957 217 D HN 0.406 nan 8.370 nan 0.000 0.509 218 G N -0.552 108.264 108.800 0.026 0.000 2.162 218 G HA2 -0.324 3.622 3.960 -0.024 0.000 0.260 218 G HA3 -0.324 3.622 3.960 -0.024 0.000 0.260 218 G C 0.510 175.223 174.900 -0.312 0.000 0.976 218 G CA 0.532 45.542 45.100 -0.150 0.000 0.655 218 G HN 0.411 nan 8.290 nan 0.000 0.533 219 W N -0.565 120.804 121.300 0.115 0.000 4.011 219 W HA 0.310 4.948 4.660 -0.037 0.000 0.213 219 W C 1.125 177.729 176.519 0.141 0.000 1.060 219 W CA 0.591 58.044 57.345 0.179 0.000 1.775 219 W CB 0.184 29.814 29.460 0.284 0.000 0.793 219 W HN 0.139 nan 8.180 nan 0.000 0.863 220 T N 2.872 117.627 114.554 0.335 0.000 2.799 220 T HA 0.294 4.629 4.350 -0.024 0.000 0.296 220 T C -0.097 174.643 174.700 0.066 0.000 0.947 220 T CA 0.168 62.378 62.100 0.184 0.000 1.141 220 T CB 0.789 69.738 68.868 0.134 0.000 0.891 220 T HN -0.358 nan 8.240 nan 0.000 0.533 221 V N 4.976 124.869 119.914 -0.034 0.000 2.427 221 V HA 0.616 4.722 4.120 -0.024 0.000 0.286 221 V C 0.666 176.726 176.094 -0.057 0.000 1.034 221 V CA -0.815 61.426 62.300 -0.098 0.000 0.893 221 V CB 1.532 33.147 31.823 -0.348 0.000 0.982 221 V HN 1.100 nan 8.190 nan 0.000 0.452 222 T N -0.076 114.483 114.554 0.008 0.000 2.916 222 T HA 0.574 4.910 4.350 -0.024 0.000 0.292 222 T C -0.047 174.701 174.700 0.080 0.000 1.064 222 T CA -0.591 61.549 62.100 0.066 0.000 1.011 222 T CB 1.694 70.666 68.868 0.174 0.000 1.152 222 T HN 0.742 nan 8.240 nan 0.000 0.510 223 T N -0.447 114.177 114.554 0.117 0.000 2.870 223 T HA 0.241 4.577 4.350 -0.024 0.000 0.300 223 T C 1.304 176.028 174.700 0.039 0.000 0.989 223 T CA -0.624 61.516 62.100 0.067 0.000 1.139 223 T CB 1.156 70.071 68.868 0.077 0.000 0.920 223 T HN 0.874 nan 8.240 nan 0.000 0.537 224 R N 2.498 122.993 120.500 -0.007 0.000 2.096 224 R HA -0.182 4.144 4.340 -0.024 0.000 0.240 224 R C 1.609 177.892 176.300 -0.027 0.000 1.139 224 R CA 2.403 58.487 56.100 -0.025 0.000 0.952 224 R CB -0.809 29.454 30.300 -0.062 0.000 0.854 224 R HN 0.840 nan 8.270 nan 0.000 0.436 225 D N -0.276 120.110 120.400 -0.025 0.000 2.349 225 D HA -0.047 4.578 4.640 -0.024 0.000 0.224 225 D C -0.149 176.125 176.300 -0.043 0.000 1.029 225 D CA 0.165 54.149 54.000 -0.026 0.000 0.879 225 D CB 0.168 40.962 40.800 -0.009 0.000 0.906 225 D HN 0.278 nan 8.370 nan 0.000 0.528 226 K N -0.441 119.923 120.400 -0.061 0.000 3.407 226 K HA -0.163 4.142 4.320 -0.024 0.000 0.312 226 K C 0.226 176.796 176.600 -0.050 0.000 1.302 226 K CA 0.970 57.157 56.287 -0.165 0.000 0.931 226 K CB -2.954 29.386 32.500 -0.267 0.000 1.257 226 K HN 0.577 nan 8.250 nan 0.000 0.454 227 S N 0.290 116.003 115.700 0.023 0.000 2.600 227 S HA 0.472 4.927 4.470 -0.024 0.000 0.265 227 S C 0.916 175.578 174.600 0.104 0.000 1.325 227 S CA -0.967 57.270 58.200 0.061 0.000 1.002 227 S CB 1.164 64.406 63.200 0.070 0.000 0.921 227 S HN 0.251 nan 8.310 nan 0.000 0.554 228 L N 1.792 123.072 121.223 0.095 0.000 2.467 228 L HA 0.362 4.687 4.340 -0.024 0.000 0.270 228 L C 0.732 177.639 176.870 0.062 0.000 1.205 228 L CA -0.096 54.795 54.840 0.086 0.000 0.828 228 L CB 0.864 42.961 42.059 0.062 0.000 1.101 228 L HN 0.821 nan 8.230 nan 0.000 0.479 229 S N 1.090 116.814 115.700 0.039 0.000 2.541 229 S HA 0.851 5.307 4.470 -0.024 0.000 0.280 229 S C -0.973 173.618 174.600 -0.014 0.000 1.112 229 S CA -0.380 57.830 58.200 0.016 0.000 0.925 229 S CB 1.798 65.012 63.200 0.024 0.000 1.067 229 S HN 0.731 nan 8.310 nan 0.000 0.479 230 A N 2.709 125.514 122.820 -0.024 0.000 2.469 230 A HA 0.877 5.182 4.320 -0.024 0.000 0.299 230 A C -1.004 176.561 177.584 -0.031 0.000 1.098 230 A CA -0.644 51.365 52.037 -0.047 0.000 0.737 230 A CB 1.902 20.883 19.000 -0.032 0.000 1.312 230 A HN 0.800 nan 8.150 nan 0.000 0.414 231 Q N 0.325 120.061 119.800 -0.107 0.000 2.377 231 Q HA 0.714 5.040 4.340 -0.024 0.000 0.279 231 Q C -2.215 173.657 176.000 -0.213 0.000 1.049 231 Q CA -0.431 55.338 55.803 -0.057 0.000 0.825 231 Q CB 1.735 30.449 28.738 -0.040 0.000 1.401 231 Q HN 0.638 nan 8.270 nan 0.000 0.404 232 F N 0.605 120.544 119.950 -0.017 0.000 2.603 232 F HA 0.540 5.060 4.527 -0.013 0.000 0.317 232 F C -0.496 175.263 175.800 -0.069 0.000 1.066 232 F CA -0.582 57.386 58.000 -0.053 0.000 0.941 232 F CB 2.477 41.451 39.000 -0.043 0.000 1.291 232 F HN 0.583 nan 8.300 nan 0.000 0.472 233 E N 1.106 121.350 120.200 0.074 0.000 2.331 233 E HA 0.385 4.721 4.350 -0.024 0.000 0.275 233 E C -1.909 174.640 176.600 -0.086 0.000 0.895 233 E CA -0.659 55.759 56.400 0.029 0.000 0.753 233 E CB 1.524 31.273 29.700 0.082 0.000 1.216 233 E HN 0.590 nan 8.360 nan 0.000 0.434 234 H N 1.034 120.144 119.070 0.065 0.000 2.865 234 H HA 0.406 4.950 4.556 -0.021 0.000 0.372 234 H C -0.916 174.420 175.328 0.013 0.000 1.173 234 H CA -0.548 55.521 56.048 0.035 0.000 1.147 234 H CB 2.333 32.085 29.762 -0.016 0.000 1.805 234 H HN 0.412 nan 8.280 nan 0.000 0.553 235 T N 3.643 118.308 114.554 0.186 0.000 2.795 235 T HA 0.518 4.854 4.350 -0.024 0.000 0.282 235 T C 0.645 175.367 174.700 0.038 0.000 0.980 235 T CA -0.582 61.582 62.100 0.107 0.000 1.012 235 T CB 0.237 69.185 68.868 0.134 0.000 0.936 235 T HN 0.478 nan 8.240 nan 0.000 0.457 236 I N -0.381 120.121 120.570 -0.113 0.000 3.042 236 I HA 0.997 5.153 4.170 -0.024 0.000 0.310 236 I C -0.261 175.659 176.117 -0.328 0.000 1.117 236 I CA -1.191 59.897 61.300 -0.354 0.000 1.003 236 I CB 2.339 40.110 38.000 -0.382 0.000 1.228 236 I HN 0.691 nan 8.210 nan 0.000 0.443 237 G N 2.251 110.805 108.800 -0.411 0.000 2.563 237 G HA2 0.606 4.552 3.960 -0.024 0.000 0.302 237 G HA3 0.606 4.552 3.960 -0.024 0.000 0.302 237 G C -1.401 173.563 174.900 0.106 0.000 1.301 237 G CA -0.709 44.401 45.100 0.018 0.000 0.965 237 G HN 0.519 nan 8.290 nan 0.000 0.480 238 V N 1.579 121.652 119.914 0.265 0.000 2.383 238 V HA 0.595 4.701 4.120 -0.024 0.000 0.275 238 V C 0.821 177.112 176.094 0.330 0.000 1.036 238 V CA -0.303 62.153 62.300 0.260 0.000 0.889 238 V CB 0.622 32.600 31.823 0.260 0.000 0.985 238 V HN 1.053 nan 8.190 nan 0.000 0.459 239 T N 1.353 116.022 114.554 0.192 0.000 2.919 239 T HA 0.439 4.775 4.350 -0.024 0.000 0.282 239 T C 0.867 175.592 174.700 0.041 0.000 1.020 239 T CA -0.819 61.335 62.100 0.088 0.000 0.994 239 T CB 1.615 70.470 68.868 -0.022 0.000 1.180 239 T HN 0.434 nan 8.240 nan 0.000 0.566 240 K N 0.017 120.409 120.400 -0.013 0.000 2.211 240 K HA -0.072 4.234 4.320 -0.024 0.000 0.204 240 K C 0.553 177.142 176.600 -0.018 0.000 1.047 240 K CA 1.424 57.704 56.287 -0.013 0.000 0.935 240 K CB -0.040 32.439 32.500 -0.036 0.000 0.728 240 K HN 0.550 nan 8.250 nan 0.000 0.452 241 D N -0.853 119.520 120.400 -0.046 0.000 2.463 241 D HA 0.142 4.768 4.640 -0.024 0.000 0.224 241 D C 0.847 177.099 176.300 -0.079 0.000 1.174 241 D CA 0.455 54.415 54.000 -0.066 0.000 0.829 241 D CB 1.244 41.982 40.800 -0.103 0.000 0.993 241 D HN 0.350 nan 8.370 nan 0.000 0.497 242 G N 1.364 110.150 108.800 -0.023 0.000 2.344 242 G HA2 -0.114 3.832 3.960 -0.024 0.000 0.215 242 G HA3 -0.114 3.832 3.960 -0.024 0.000 0.215 242 G C -0.582 174.375 174.900 0.096 0.000 1.293 242 G CA -0.260 44.862 45.100 0.036 0.000 1.305 242 G HN 0.260 nan 8.290 nan 0.000 0.484 243 F N 0.825 120.751 119.950 -0.040 0.000 2.620 243 F HA 0.921 5.434 4.527 -0.023 0.000 0.320 243 F C -0.666 175.047 175.800 -0.145 0.000 1.069 243 F CA -0.771 57.177 58.000 -0.087 0.000 0.953 243 F CB 2.201 41.133 39.000 -0.113 0.000 1.322 243 F HN 0.619 nan 8.300 nan 0.000 0.479 244 E N 2.308 122.464 120.200 -0.074 0.000 2.256 244 E HA 0.515 4.850 4.350 -0.024 0.000 0.268 244 E C -1.706 174.644 176.600 -0.417 0.000 0.877 244 E CA -0.783 55.454 56.400 -0.272 0.000 0.757 244 E CB 1.856 31.365 29.700 -0.318 0.000 1.183 244 E HN 0.782 nan 8.360 nan 0.000 0.418 245 I N 5.811 126.212 120.570 -0.282 0.000 2.312 245 I HA 0.125 4.281 4.170 -0.024 0.000 0.291 245 I C 0.200 176.092 176.117 -0.374 0.000 1.031 245 I CA -0.416 60.669 61.300 -0.357 0.000 1.293 245 I CB 0.455 38.241 38.000 -0.356 0.000 1.403 245 I HN 0.704 nan 8.210 nan 0.000 0.484 246 F N 2.150 122.012 119.950 -0.147 0.000 2.367 246 F HA -0.073 4.439 4.527 -0.025 0.000 0.298 246 F C 2.208 177.951 175.800 -0.095 0.000 1.094 246 F CA 0.375 58.291 58.000 -0.139 0.000 1.409 246 F CB -0.433 38.441 39.000 -0.210 0.000 1.064 246 F HN 0.423 nan 8.300 nan 0.000 0.528 247 T N -0.502 114.106 114.554 0.090 0.000 3.341 247 T HA 0.512 4.848 4.350 -0.024 0.000 0.234 247 T C 0.025 174.796 174.700 0.119 0.000 0.890 247 T CA 0.025 62.213 62.100 0.146 0.000 0.952 247 T CB -0.875 68.163 68.868 0.282 0.000 1.146 247 T HN -0.035 nan 8.240 nan 0.000 0.591 248 L N 0.000 121.241 121.223 0.031 0.000 2.949 248 L HA 0.000 4.326 4.340 -0.024 0.000 0.249 248 L CA 0.000 54.864 54.840 0.040 0.000 0.813 248 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 248 L HN 0.000 nan 8.230 nan 0.000 0.502