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 3m7n_1_I DATA FIRST_RESID 2 DATA SEQUENCE PEDILVDIKR DYVLSKLRDN ERIDGRGFDE FRKVEIIPNV IEKAEGSALV DATA SEQUENCE KLGDTQVVVG VKMQPGEPYP DTPDRGVIIV NAELVPLASP TFEPGPPDEN DATA SEQUENCE SIELARVVDR GIRESEAVDL SKLVIEEGEK VWIVFVDIHA LDDDGNLLDA DATA SEQUENCE SALAAIAALM NTKVPAERFD LGEDYLLPVR DLPVSVTSLI VGNKYLVDPS DATA SEQUENCE REEMSVGDTT LTITTDKDDN VVAMQKSGGY LLDEKLFDEL LDVSINCARK DATA SEQUENCE LREKFKEI 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 -0.000 0.000 1.155 2 P CA 0.000 63.101 63.100 0.002 0.000 0.800 2 P CB 0.000 31.701 31.700 0.001 0.000 0.726 3 E N 0.858 121.057 120.200 -0.000 0.000 2.265 3 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 3 E C 0.973 177.572 176.600 -0.002 0.000 0.996 3 E CA 1.393 57.791 56.400 -0.004 0.000 0.832 3 E CB -0.358 29.339 29.700 -0.005 0.000 0.756 3 E HN 0.365 nan 8.360 nan 0.000 0.491 4 D N -0.229 120.173 120.400 0.003 0.000 2.158 4 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 4 D C 1.733 178.035 176.300 0.004 0.000 0.995 4 D CA 1.036 55.039 54.000 0.005 0.000 0.846 4 D CB -0.242 40.563 40.800 0.008 0.000 0.941 4 D HN 0.317 nan 8.370 nan 0.000 0.456 5 I N 0.248 120.819 120.570 0.001 0.000 2.113 5 I HA -0.245 3.925 4.170 -0.000 0.000 0.238 5 I C 2.459 178.575 176.117 -0.001 0.000 1.070 5 I CA 0.839 62.140 61.300 0.000 0.000 1.332 5 I CB -0.355 37.644 38.000 -0.001 0.000 1.044 5 I HN -0.013 nan 8.210 nan 0.000 0.402 6 L N 0.215 121.434 121.223 -0.006 0.000 2.081 6 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 6 L C 2.584 179.451 176.870 -0.005 0.000 1.080 6 L CA 1.164 55.997 54.840 -0.011 0.000 0.754 6 L CB -0.495 41.554 42.059 -0.017 0.000 0.893 6 L HN 0.144 nan 8.230 nan 0.000 0.433 7 V N -0.654 119.260 119.914 -0.001 0.000 2.453 7 V HA -0.249 3.870 4.120 -0.000 0.000 0.247 7 V C 2.045 178.148 176.094 0.014 0.000 1.048 7 V CA 1.661 63.965 62.300 0.006 0.000 1.049 7 V CB -0.428 31.398 31.823 0.005 0.000 0.672 7 V HN 0.426 nan 8.190 nan 0.000 0.457 8 D N 0.087 120.495 120.400 0.013 0.000 2.144 8 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 8 D C 2.099 178.413 176.300 0.024 0.000 0.984 8 D CA 1.126 55.136 54.000 0.017 0.000 0.834 8 D CB -0.031 40.777 40.800 0.013 0.000 0.955 8 D HN 0.275 nan 8.370 nan 0.000 0.465 9 I N 0.909 121.491 120.570 0.020 0.000 2.202 9 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 9 I C 2.300 178.447 176.117 0.050 0.000 1.091 9 I CA 0.822 62.138 61.300 0.027 0.000 1.368 9 I CB -0.915 37.090 38.000 0.008 0.000 1.058 9 I HN -0.058 nan 8.210 nan 0.000 0.410 10 K N 1.635 122.058 120.400 0.038 0.000 2.103 10 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 10 K C 2.250 178.915 176.600 0.109 0.000 1.048 10 K CA 1.474 57.802 56.287 0.069 0.000 0.930 10 K CB -0.418 32.103 32.500 0.035 0.000 0.716 10 K HN 0.158 nan 8.250 nan 0.000 0.444 11 R N 0.239 120.779 120.500 0.066 0.000 2.083 11 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 11 R C 1.387 177.723 176.300 0.059 0.000 1.137 11 R CA 2.167 58.298 56.100 0.052 0.000 0.951 11 R CB -0.364 29.955 30.300 0.032 0.000 0.851 11 R HN 0.238 nan 8.270 nan 0.000 0.434 12 D N -0.648 119.793 120.400 0.068 0.000 2.144 12 D HA -0.192 4.448 4.640 -0.000 0.000 0.199 12 D C 1.550 177.904 176.300 0.090 0.000 0.984 12 D CA 1.077 55.115 54.000 0.064 0.000 0.834 12 D CB -0.326 40.511 40.800 0.063 0.000 0.955 12 D HN 0.295 nan 8.370 nan 0.000 0.465 13 Y N 1.358 121.656 120.300 -0.002 0.000 2.163 13 Y HA -0.194 4.356 4.550 -0.000 0.000 0.288 13 Y C 2.265 178.165 175.900 -0.000 0.000 1.136 13 Y CA 1.014 59.112 58.100 -0.003 0.000 1.147 13 Y CB -0.450 38.007 38.460 -0.006 0.000 0.987 13 Y HN -0.215 nan 8.280 nan 0.000 0.509 14 V N 0.444 120.376 119.914 0.029 0.000 2.332 14 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 14 V C 2.467 178.514 176.094 -0.079 0.000 1.055 14 V CA 2.140 64.408 62.300 -0.052 0.000 1.038 14 V CB -0.790 31.048 31.823 0.024 0.000 0.651 14 V HN 0.435 nan 8.190 nan 0.000 0.450 15 L N -0.214 120.985 121.223 -0.041 0.000 2.093 15 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 15 L C 2.709 179.541 176.870 -0.063 0.000 1.085 15 L CA 1.703 56.520 54.840 -0.038 0.000 0.755 15 L CB -0.625 41.423 42.059 -0.017 0.000 0.904 15 L HN 0.418 nan 8.230 nan 0.000 0.435 16 S N -0.087 115.559 115.700 -0.090 0.000 2.356 16 S HA -0.170 4.300 4.470 -0.000 0.000 0.223 16 S C 2.114 176.630 174.600 -0.139 0.000 1.032 16 S CA 1.158 59.296 58.200 -0.103 0.000 1.005 16 S CB 0.004 63.145 63.200 -0.099 0.000 0.867 16 S HN 0.253 nan 8.310 nan 0.000 0.449 17 K N 1.246 121.504 120.400 -0.235 0.000 2.097 17 K HA 0.048 4.367 4.320 -0.000 0.000 0.206 17 K C 2.138 178.697 176.600 -0.070 0.000 1.049 17 K CA 0.677 56.846 56.287 -0.196 0.000 0.933 17 K CB -0.962 31.358 32.500 -0.300 0.000 0.717 17 K HN 0.405 nan 8.250 nan 0.000 0.442 18 L N 0.846 122.045 121.223 -0.041 0.000 2.131 18 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 18 L C 2.471 179.334 176.870 -0.011 0.000 1.092 18 L CA 1.190 56.047 54.840 0.028 0.000 0.759 18 L CB -0.123 41.941 42.059 0.008 0.000 0.903 18 L HN 0.184 nan 8.230 nan 0.000 0.435 19 R N -0.448 120.031 120.500 -0.036 0.000 2.148 19 R HA -0.168 4.172 4.340 -0.000 0.000 0.227 19 R C 0.772 177.054 176.300 -0.031 0.000 1.103 19 R CA 1.302 57.378 56.100 -0.039 0.000 0.983 19 R CB -0.005 30.273 30.300 -0.038 0.000 0.874 19 R HN 0.239 nan 8.270 nan 0.000 0.451 20 D N -0.437 119.949 120.400 -0.024 0.000 2.491 20 D HA 0.004 4.644 4.640 -0.000 0.000 0.228 20 D C -0.468 175.843 176.300 0.020 0.000 1.183 20 D CA -0.106 53.886 54.000 -0.013 0.000 0.827 20 D CB -0.316 40.468 40.800 -0.025 0.000 0.989 20 D HN 0.025 nan 8.370 nan 0.000 0.494 21 N N 0.524 119.252 118.700 0.048 0.000 2.747 21 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 21 N C -1.200 174.474 175.510 0.272 0.000 1.107 21 N CA 1.006 54.143 53.050 0.145 0.000 0.707 21 N CB -0.663 37.873 38.487 0.082 0.000 1.054 21 N HN 0.472 nan 8.380 nan 0.000 0.555 22 E N -0.315 119.989 120.200 0.173 0.000 2.336 22 E HA 0.459 4.809 4.350 -0.000 0.000 0.267 22 E C -0.406 176.145 176.600 -0.083 0.000 0.906 22 E CA -0.930 55.473 56.400 0.005 0.000 0.781 22 E CB 1.648 31.319 29.700 -0.048 0.000 1.261 22 E HN 0.144 nan 8.360 nan 0.000 0.436 23 R N 1.187 121.525 120.500 -0.270 0.000 2.540 23 R HA 0.328 4.668 4.340 -0.000 0.000 0.287 23 R C 1.526 177.743 176.300 -0.139 0.000 0.980 23 R CA -0.326 55.638 56.100 -0.227 0.000 0.966 23 R CB 0.944 31.034 30.300 -0.351 0.000 1.106 23 R HN 0.627 nan 8.270 nan 0.000 0.480 24 I N -1.068 119.451 120.570 -0.084 0.000 2.567 24 I HA -0.186 3.984 4.170 -0.000 0.000 0.257 24 I C 0.871 176.994 176.117 0.009 0.000 1.184 24 I CA 1.479 62.773 61.300 -0.009 0.000 1.451 24 I CB -0.281 37.788 38.000 0.115 0.000 1.089 24 I HN 0.562 nan 8.210 nan 0.000 0.441 25 D N 0.669 121.050 120.400 -0.032 0.000 2.363 25 D HA 0.170 4.810 4.640 -0.000 0.000 0.214 25 D C 1.632 177.899 176.300 -0.055 0.000 1.093 25 D CA 0.434 54.417 54.000 -0.030 0.000 0.837 25 D CB 0.302 41.085 40.800 -0.028 0.000 0.948 25 D HN 0.501 nan 8.370 nan 0.000 0.507 26 G N 0.558 109.305 108.800 -0.087 0.000 2.199 26 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.254 26 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.254 26 G C 0.460 175.281 174.900 -0.131 0.000 0.982 26 G CA 0.035 45.077 45.100 -0.097 0.000 0.632 26 G HN 0.475 nan 8.290 nan 0.000 0.529 27 R N 0.773 121.184 120.500 -0.149 0.000 2.784 27 R HA 0.438 4.778 4.340 -0.000 0.000 0.266 27 R C 1.449 177.589 176.300 -0.266 0.000 1.044 27 R CA 0.628 56.634 56.100 -0.157 0.000 1.151 27 R CB 0.212 30.429 30.300 -0.138 0.000 1.037 27 R HN 0.372 nan 8.270 nan 0.000 0.478 28 G N 0.498 109.186 108.800 -0.186 0.000 2.634 28 G HA2 0.088 4.048 3.960 -0.000 0.000 0.255 28 G HA3 0.088 4.048 3.960 -0.000 0.000 0.255 28 G C 0.049 174.803 174.900 -0.243 0.000 1.205 28 G CA -0.578 44.397 45.100 -0.208 0.000 0.884 28 G HN 0.582 nan 8.290 nan 0.000 0.549 29 F N -0.452 119.509 119.950 0.018 0.000 2.502 29 F HA 0.053 4.580 4.527 -0.000 0.000 0.298 29 F C 1.803 177.703 175.800 0.167 0.000 1.111 29 F CA 1.003 59.025 58.000 0.038 0.000 1.445 29 F CB 0.349 39.298 39.000 -0.085 0.000 1.081 29 F HN 0.419 nan 8.300 nan 0.000 0.558 30 D N -0.580 119.991 120.400 0.286 0.000 2.559 30 D HA 0.027 4.666 4.640 -0.000 0.000 0.234 30 D C -0.090 176.305 176.300 0.160 0.000 1.226 30 D CA -0.062 54.080 54.000 0.236 0.000 0.830 30 D CB -0.621 40.316 40.800 0.230 0.000 1.028 30 D HN 0.270 nan 8.370 nan 0.000 0.492 31 E N 0.374 120.630 120.200 0.092 0.000 2.133 31 E HA 0.266 4.616 4.350 -0.000 0.000 0.274 31 E C -0.920 175.715 176.600 0.058 0.000 0.930 31 E CA -0.738 55.716 56.400 0.090 0.000 0.770 31 E CB 0.823 30.541 29.700 0.030 0.000 1.104 31 E HN -0.102 nan 8.360 nan 0.000 0.403 32 F N 2.655 122.617 119.950 0.019 0.000 2.459 32 F HA 0.215 4.742 4.527 -0.001 0.000 0.346 32 F C 1.226 177.029 175.800 0.006 0.000 1.128 32 F CA 0.020 58.030 58.000 0.017 0.000 1.268 32 F CB 0.672 39.686 39.000 0.022 0.000 1.161 32 F HN 0.438 nan 8.300 nan 0.000 0.583 33 R N 1.166 121.751 120.500 0.142 0.000 2.822 33 R HA 0.106 4.446 4.340 -0.000 0.000 0.277 33 R C -0.208 176.172 176.300 0.134 0.000 1.102 33 R CA -0.631 55.530 56.100 0.101 0.000 1.207 33 R CB 0.138 30.473 30.300 0.059 0.000 1.139 33 R HN 0.465 nan 8.270 nan 0.000 0.557 34 K N 0.710 121.154 120.400 0.074 0.000 2.484 34 K HA 0.034 4.354 4.320 -0.000 0.000 0.280 34 K C -0.929 175.704 176.600 0.054 0.000 1.013 34 K CA 0.079 56.398 56.287 0.053 0.000 1.029 34 K CB 0.425 32.941 32.500 0.027 0.000 0.902 34 K HN 0.211 nan 8.250 nan 0.000 0.481 35 V N 4.624 124.556 119.914 0.029 0.000 2.435 35 V HA 0.245 4.365 4.120 -0.000 0.000 0.290 35 V C -0.377 175.694 176.094 -0.039 0.000 1.030 35 V CA -0.536 61.764 62.300 0.001 0.000 0.881 35 V CB 1.465 33.267 31.823 -0.035 0.000 0.983 35 V HN 0.840 nan 8.190 nan 0.000 0.445 36 E N 4.473 124.650 120.200 -0.038 0.000 2.224 36 E HA 0.582 4.931 4.350 -0.000 0.000 0.265 36 E C -1.522 175.033 176.600 -0.075 0.000 0.878 36 E CA -0.575 55.790 56.400 -0.058 0.000 0.759 36 E CB 1.753 31.434 29.700 -0.032 0.000 1.164 36 E HN 0.614 nan 8.360 nan 0.000 0.414 37 I N 6.193 126.690 120.570 -0.122 0.000 2.410 37 I HA 0.380 4.550 4.170 -0.000 0.000 0.286 37 I C -0.533 175.525 176.117 -0.099 0.000 1.009 37 I CA -0.610 60.606 61.300 -0.140 0.000 1.111 37 I CB 1.282 39.103 38.000 -0.297 0.000 1.262 37 I HN 0.417 nan 8.210 nan 0.000 0.443 38 I N 8.045 128.582 120.570 -0.054 0.000 2.466 38 I HA 0.359 4.529 4.170 -0.000 0.000 0.279 38 I C -2.485 173.621 176.117 -0.017 0.000 1.033 38 I CA -1.827 59.452 61.300 -0.034 0.000 1.123 38 I CB 1.497 39.483 38.000 -0.023 0.000 1.237 38 I HN 0.216 nan 8.210 nan 0.000 0.460 39 P HA 0.236 nan 4.420 nan 0.000 0.274 39 P C -0.491 176.808 177.300 -0.001 0.000 1.256 39 P CA -0.238 62.861 63.100 -0.001 0.000 0.795 39 P CB 0.309 32.010 31.700 0.001 0.000 1.038 40 N N -1.964 116.738 118.700 0.002 0.000 2.754 40 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 40 N C 0.461 175.970 175.510 -0.002 0.000 1.093 40 N CA 0.438 53.488 53.050 -0.001 0.000 0.699 40 N CB -1.730 36.755 38.487 -0.003 0.000 1.016 40 N HN 0.241 nan 8.380 nan 0.000 0.552 41 V N -3.421 116.493 119.914 0.000 0.000 3.506 41 V HA 0.226 4.346 4.120 -0.000 0.000 0.263 41 V C 0.732 176.824 176.094 -0.004 0.000 1.203 41 V CA 0.670 62.969 62.300 -0.002 0.000 1.133 41 V CB 0.212 32.035 31.823 0.001 0.000 0.802 41 V HN 0.249 nan 8.190 nan 0.000 0.459 42 I N 1.468 122.037 120.570 -0.003 0.000 2.464 42 I HA 0.437 4.607 4.170 -0.000 0.000 0.277 42 I C 0.731 176.846 176.117 -0.004 0.000 1.040 42 I CA -0.446 60.851 61.300 -0.006 0.000 1.153 42 I CB 0.966 38.963 38.000 -0.005 0.000 1.274 42 I HN 0.144 nan 8.210 nan 0.000 0.469 43 E N 4.043 124.240 120.200 -0.005 0.000 2.072 43 E HA -0.129 4.220 4.350 -0.000 0.000 0.191 43 E C 1.645 178.244 176.600 -0.002 0.000 0.985 43 E CA 1.319 57.717 56.400 -0.004 0.000 0.801 43 E CB 0.099 29.797 29.700 -0.005 0.000 0.750 43 E HN 0.433 nan 8.360 nan 0.000 0.452 44 K N 0.771 121.169 120.400 -0.002 0.000 2.063 44 K HA -0.037 4.283 4.320 -0.000 0.000 0.208 44 K C 0.973 177.579 176.600 0.009 0.000 1.048 44 K CA 0.872 57.160 56.287 0.002 0.000 0.928 44 K CB -0.331 32.169 32.500 0.000 0.000 0.713 44 K HN 0.136 nan 8.250 nan 0.000 0.442 45 A N 1.562 124.387 122.820 0.008 0.000 2.466 45 A HA -0.022 4.297 4.320 -0.000 0.000 0.238 45 A C 0.711 178.300 177.584 0.008 0.000 1.074 45 A CA -0.076 51.970 52.037 0.015 0.000 0.774 45 A CB 0.304 19.313 19.000 0.016 0.000 1.015 45 A HN 0.155 nan 8.150 nan 0.000 0.498 46 E N 0.182 120.387 120.200 0.009 0.000 2.204 46 E HA 0.200 4.550 4.350 -0.000 0.000 0.194 46 E C 0.896 177.474 176.600 -0.037 0.000 0.989 46 E CA 1.487 57.873 56.400 -0.024 0.000 0.824 46 E CB 0.058 29.729 29.700 -0.049 0.000 0.756 46 E HN 0.866 nan 8.360 nan 0.000 0.477 47 G N -1.212 107.579 108.800 -0.016 0.000 2.673 47 G HA2 0.557 4.517 3.960 -0.000 0.000 0.292 47 G HA3 0.557 4.517 3.960 -0.000 0.000 0.292 47 G C -1.229 173.676 174.900 0.007 0.000 1.450 47 G CA -0.177 44.916 45.100 -0.012 0.000 0.837 47 G HN 0.190 nan 8.290 nan 0.000 0.505 48 S N -1.480 114.228 115.700 0.013 0.000 2.597 48 S HA 0.920 5.390 4.470 -0.000 0.000 0.274 48 S C -0.877 173.737 174.600 0.024 0.000 1.132 48 S CA -0.045 58.168 58.200 0.022 0.000 0.835 48 S CB 1.284 64.493 63.200 0.016 0.000 1.092 48 S HN 2.604 nan 8.310 nan 0.000 0.457 49 A N 0.648 123.487 122.820 0.032 0.000 2.566 49 A HA 0.753 5.073 4.320 -0.000 0.000 0.297 49 A C -1.665 175.938 177.584 0.032 0.000 1.059 49 A CA -0.665 51.390 52.037 0.029 0.000 0.691 49 A CB 1.448 20.472 19.000 0.041 0.000 1.282 49 A HN 1.782 nan 8.150 nan 0.000 0.401 50 L N 2.352 123.587 121.223 0.020 0.000 2.307 50 L HA 0.832 5.171 4.340 -0.000 0.000 0.284 50 L C -1.107 175.772 176.870 0.015 0.000 1.023 50 L CA -0.318 54.536 54.840 0.023 0.000 0.810 50 L CB 1.696 43.764 42.059 0.015 0.000 1.231 50 L HN 0.495 nan 8.230 nan 0.000 0.423 51 V N 4.960 124.891 119.914 0.028 0.000 2.540 51 V HA 0.509 4.629 4.120 -0.000 0.000 0.302 51 V C -0.404 175.708 176.094 0.030 0.000 1.035 51 V CA -0.803 61.510 62.300 0.021 0.000 0.873 51 V CB 1.869 33.714 31.823 0.037 0.000 0.992 51 V HN 0.704 nan 8.190 nan 0.000 0.428 52 K N 4.208 124.619 120.400 0.018 0.000 2.307 52 K HA 0.646 4.966 4.320 -0.000 0.000 0.263 52 K C -1.347 175.276 176.600 0.038 0.000 0.973 52 K CA -0.745 55.559 56.287 0.027 0.000 0.846 52 K CB 2.020 34.529 32.500 0.015 0.000 1.100 52 K HN 0.413 nan 8.250 nan 0.000 0.438 53 L N 3.199 124.456 121.223 0.058 0.000 2.345 53 L HA 0.418 4.758 4.340 -0.000 0.000 0.274 53 L C 0.448 177.358 176.870 0.067 0.000 0.999 53 L CA 0.591 55.482 54.840 0.086 0.000 0.849 53 L CB 0.825 42.959 42.059 0.126 0.000 1.220 53 L HN 0.897 nan 8.230 nan 0.000 0.422 54 G N 4.293 113.127 108.800 0.057 0.000 2.651 54 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.315 54 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.315 54 G C 0.447 175.363 174.900 0.026 0.000 1.258 54 G CA 0.608 45.729 45.100 0.035 0.000 1.002 54 G HN 0.614 nan 8.290 nan 0.000 0.551 55 D N 1.168 121.579 120.400 0.019 0.000 2.340 55 D HA 0.238 4.878 4.640 -0.000 0.000 0.217 55 D C 0.976 177.289 176.300 0.021 0.000 1.081 55 D CA 0.695 54.704 54.000 0.015 0.000 0.842 55 D CB 0.114 40.918 40.800 0.005 0.000 0.934 55 D HN 0.296 nan 8.370 nan 0.000 0.511 56 T N 1.452 116.025 114.554 0.032 0.000 2.851 56 T HA 0.255 4.604 4.350 -0.000 0.000 0.298 56 T C 0.222 174.952 174.700 0.050 0.000 0.977 56 T CA -0.072 62.054 62.100 0.043 0.000 1.126 56 T CB 1.207 70.109 68.868 0.056 0.000 0.916 56 T HN -0.035 nan 8.240 nan 0.000 0.529 57 Q N 1.946 121.779 119.800 0.055 0.000 2.323 57 Q HA 0.683 5.023 4.340 -0.000 0.000 0.271 57 Q C -1.360 174.687 176.000 0.079 0.000 1.048 57 Q CA -0.897 54.941 55.803 0.059 0.000 0.792 57 Q CB 2.575 31.342 28.738 0.048 0.000 1.280 57 Q HN 0.406 nan 8.270 nan 0.000 0.441 58 V N 1.291 121.252 119.914 0.078 0.000 2.888 58 V HA 0.570 4.689 4.120 -0.000 0.000 0.309 58 V C -0.643 175.502 176.094 0.085 0.000 1.114 58 V CA -0.883 61.473 62.300 0.094 0.000 0.940 58 V CB 2.150 34.027 31.823 0.090 0.000 1.021 58 V HN 0.520 nan 8.190 nan 0.000 0.426 59 V N 3.345 123.320 119.914 0.103 0.000 2.555 59 V HA 0.649 4.768 4.120 -0.000 0.000 0.302 59 V C -0.522 175.629 176.094 0.094 0.000 1.038 59 V CA -0.638 61.711 62.300 0.082 0.000 0.887 59 V CB 2.095 33.955 31.823 0.062 0.000 0.991 59 V HN 0.638 nan 8.190 nan 0.000 0.434 60 V N 3.100 123.058 119.914 0.074 0.000 2.487 60 V HA 0.790 4.909 4.120 -0.000 0.000 0.298 60 V C 0.524 176.654 176.094 0.060 0.000 1.028 60 V CA -0.276 62.069 62.300 0.075 0.000 0.860 60 V CB 1.840 33.706 31.823 0.072 0.000 0.991 60 V HN 0.995 nan 8.190 nan 0.000 0.427 61 G N 3.157 111.995 108.800 0.063 0.000 2.400 61 G HA2 0.652 4.611 3.960 -0.000 0.000 0.333 61 G HA3 0.652 4.611 3.960 -0.000 0.000 0.333 61 G C -1.199 173.739 174.900 0.064 0.000 1.143 61 G CA -0.520 44.610 45.100 0.050 0.000 0.914 61 G HN 0.539 nan 8.290 nan 0.000 0.480 62 V N 2.419 122.364 119.914 0.053 0.000 2.495 62 V HA 0.549 4.669 4.120 -0.000 0.000 0.298 62 V C -0.639 175.499 176.094 0.073 0.000 1.031 62 V CA -0.947 61.391 62.300 0.063 0.000 0.871 62 V CB 1.816 33.654 31.823 0.026 0.000 0.988 62 V HN 0.576 nan 8.190 nan 0.000 0.432 63 K N 5.180 125.662 120.400 0.138 0.000 2.397 63 K HA 0.704 5.024 4.320 -0.000 0.000 0.253 63 K C -1.057 175.676 176.600 0.222 0.000 0.932 63 K CA -0.476 55.912 56.287 0.168 0.000 0.795 63 K CB 2.446 35.047 32.500 0.169 0.000 1.159 63 K HN 0.601 nan 8.250 nan 0.000 0.424 64 M N 2.470 122.162 119.600 0.155 0.000 2.393 64 M HA 0.354 4.833 4.480 -0.000 0.000 0.316 64 M C -0.639 175.842 176.300 0.302 0.000 1.087 64 M CA -0.666 54.721 55.300 0.144 0.000 0.937 64 M CB 2.435 34.920 32.600 -0.192 0.000 1.668 64 M HN 0.510 nan 8.290 nan 0.000 0.438 65 Q N 1.773 121.777 119.800 0.340 0.000 2.426 65 Q HA 0.590 4.930 4.340 -0.000 0.000 0.278 65 Q C -3.126 172.713 176.000 -0.269 0.000 1.007 65 Q CA -2.016 53.750 55.803 -0.061 0.000 0.850 65 Q CB 2.007 30.789 28.738 0.074 0.000 1.427 65 Q HN 0.225 nan 8.270 nan 0.000 0.391 66 P HA 0.280 nan 4.420 nan 0.000 0.266 66 P C -0.468 176.620 177.300 -0.354 0.000 1.195 66 P CA 0.584 63.226 63.100 -0.763 0.000 0.768 66 P CB 0.655 31.892 31.700 -0.771 0.000 0.838 67 G N 1.080 109.703 108.800 -0.294 0.000 2.623 67 G HA2 0.431 4.390 3.960 -0.000 0.000 0.290 67 G HA3 0.431 4.390 3.960 -0.000 0.000 0.290 67 G C -1.208 173.573 174.900 -0.199 0.000 1.437 67 G CA -0.594 44.390 45.100 -0.193 0.000 0.798 67 G HN 0.490 nan 8.290 nan 0.000 0.488 68 E N 1.404 121.499 120.200 -0.175 0.000 2.417 68 E HA 0.166 4.515 4.350 -0.000 0.000 0.261 68 E C -2.150 174.293 176.600 -0.262 0.000 1.000 68 E CA -0.926 55.368 56.400 -0.177 0.000 0.919 68 E CB 0.957 30.572 29.700 -0.143 0.000 0.955 68 E HN 0.239 nan 8.360 nan 0.000 0.455 69 P HA 0.093 nan 4.420 nan 0.000 0.274 69 P C -0.707 176.458 177.300 -0.225 0.000 1.246 69 P CA -0.309 62.661 63.100 -0.217 0.000 0.795 69 P CB 0.283 31.924 31.700 -0.097 0.000 1.006 70 Y N 0.384 120.670 120.300 -0.023 0.000 2.377 70 Y HA 0.097 4.647 4.550 -0.000 0.000 0.330 70 Y C -0.859 175.032 175.900 -0.014 0.000 1.108 70 Y CA -1.609 56.481 58.100 -0.018 0.000 1.308 70 Y CB 0.009 38.458 38.460 -0.017 0.000 1.216 70 Y HN 0.376 nan 8.280 nan 0.000 0.518 71 P HA -0.214 nan 4.420 nan 0.000 0.217 71 P C 0.600 177.940 177.300 0.067 0.000 1.151 71 P CA 1.697 64.847 63.100 0.082 0.000 0.849 71 P CB 0.304 32.047 31.700 0.072 0.000 0.787 72 D N -1.808 118.639 120.400 0.079 0.000 2.224 72 D HA -0.046 4.594 4.640 -0.000 0.000 0.205 72 D C 0.507 176.835 176.300 0.047 0.000 0.965 72 D CA 1.319 55.346 54.000 0.045 0.000 0.852 72 D CB -0.361 40.451 40.800 0.020 0.000 0.947 72 D HN 0.244 nan 8.370 nan 0.000 0.494 73 T N -1.584 113.015 114.554 0.074 0.000 3.428 73 T HA 0.318 4.668 4.350 -0.000 0.000 0.301 73 T C -2.803 171.927 174.700 0.050 0.000 1.323 73 T CA -1.598 60.537 62.100 0.058 0.000 1.647 73 T CB 1.740 70.645 68.868 0.062 0.000 0.871 73 T HN -0.172 nan 8.240 nan 0.000 0.627 74 P HA 0.205 nan 4.420 nan 0.000 0.280 74 P C 0.400 177.705 177.300 0.009 0.000 1.278 74 P CA 0.274 63.379 63.100 0.008 0.000 0.787 74 P CB 0.332 32.033 31.700 0.001 0.000 1.163 75 D N -2.823 117.578 120.400 0.001 0.000 3.059 75 D HA -0.196 4.444 4.640 -0.000 0.000 0.220 75 D C -0.431 175.878 176.300 0.015 0.000 1.169 75 D CA 1.190 55.194 54.000 0.007 0.000 0.902 75 D CB -0.887 39.917 40.800 0.008 0.000 1.116 75 D HN 0.321 nan 8.370 nan 0.000 0.417 76 R N -0.499 120.010 120.500 0.015 0.000 2.512 76 R HA 0.657 4.997 4.340 -0.000 0.000 0.291 76 R C 0.510 176.823 176.300 0.020 0.000 1.097 76 R CA 0.039 56.155 56.100 0.025 0.000 0.940 76 R CB 1.376 31.698 30.300 0.035 0.000 1.198 76 R HN 0.079 nan 8.270 nan 0.000 0.429 77 G N 1.137 109.957 108.800 0.034 0.000 2.750 77 G HA2 0.339 4.298 3.960 -0.000 0.000 0.250 77 G HA3 0.339 4.298 3.960 -0.000 0.000 0.250 77 G C -0.896 174.012 174.900 0.012 0.000 1.230 77 G CA -0.157 44.964 45.100 0.035 0.000 0.883 77 G HN 0.378 nan 8.290 nan 0.000 0.573 78 V N 0.250 120.153 119.914 -0.019 0.000 2.789 78 V HA 0.511 4.631 4.120 -0.000 0.000 0.311 78 V C -0.303 175.745 176.094 -0.076 0.000 1.073 78 V CA -0.484 61.798 62.300 -0.030 0.000 0.921 78 V CB 1.906 33.678 31.823 -0.085 0.000 1.009 78 V HN 0.598 nan 8.190 nan 0.000 0.426 79 I N 4.971 125.512 120.570 -0.049 0.000 2.466 79 I HA 0.564 4.734 4.170 -0.000 0.000 0.289 79 I C -1.011 175.069 176.117 -0.062 0.000 1.026 79 I CA -0.349 60.905 61.300 -0.076 0.000 1.078 79 I CB 2.041 40.021 38.000 -0.033 0.000 1.249 79 I HN 0.386 nan 8.210 nan 0.000 0.429 80 I N 6.571 127.080 120.570 -0.103 0.000 2.478 80 I HA 0.420 4.589 4.170 -0.000 0.000 0.287 80 I C -0.820 175.330 176.117 0.055 0.000 1.042 80 I CA -0.825 60.460 61.300 -0.025 0.000 1.067 80 I CB 2.186 40.148 38.000 -0.064 0.000 1.233 80 I HN 0.158 nan 8.210 nan 0.000 0.431 81 V N 5.727 125.678 119.914 0.062 0.000 2.459 81 V HA 0.484 4.604 4.120 -0.000 0.000 0.295 81 V C -0.460 175.681 176.094 0.077 0.000 1.029 81 V CA -0.584 61.760 62.300 0.072 0.000 0.874 81 V CB 1.785 33.635 31.823 0.044 0.000 0.985 81 V HN 0.729 nan 8.190 nan 0.000 0.438 82 N N 1.762 120.514 118.700 0.086 0.000 2.242 82 N HA 0.841 5.581 4.740 -0.000 0.000 0.292 82 N C -1.024 174.510 175.510 0.040 0.000 1.125 82 N CA -0.402 52.685 53.050 0.063 0.000 0.783 82 N CB 2.254 40.789 38.487 0.081 0.000 1.558 82 N HN 0.919 nan 8.380 nan 0.000 0.472 83 A N 0.742 123.564 122.820 0.004 0.000 2.386 83 A HA 0.568 4.888 4.320 -0.000 0.000 0.311 83 A C -1.136 176.399 177.584 -0.081 0.000 1.068 83 A CA -0.573 51.446 52.037 -0.029 0.000 0.743 83 A CB 1.034 20.010 19.000 -0.041 0.000 1.258 83 A HN 0.627 nan 8.150 nan 0.000 0.429 84 E N 1.786 121.902 120.200 -0.139 0.000 2.102 84 E HA 0.310 4.660 4.350 -0.000 0.000 0.263 84 E C -1.309 175.096 176.600 -0.325 0.000 0.894 84 E CA -0.726 55.532 56.400 -0.236 0.000 0.746 84 E CB 1.363 30.893 29.700 -0.283 0.000 1.129 84 E HN 0.391 nan 8.360 nan 0.000 0.416 85 L N 4.671 125.672 121.223 -0.370 0.000 2.387 85 L HA 0.096 4.435 4.340 -0.000 0.000 0.267 85 L C 0.004 176.616 176.870 -0.432 0.000 1.197 85 L CA -0.281 54.195 54.840 -0.607 0.000 1.070 85 L CB -0.147 41.220 42.059 -1.154 0.000 1.349 85 L HN 0.282 nan 8.230 nan 0.000 0.422 86 V N 1.772 121.643 119.914 -0.073 0.000 2.775 86 V HA 0.325 4.444 4.120 -0.000 0.000 0.299 86 V C -1.361 174.931 176.094 0.330 0.000 1.062 86 V CA -1.412 60.927 62.300 0.066 0.000 1.063 86 V CB 0.502 32.317 31.823 -0.013 0.000 0.994 86 V HN 0.400 nan 8.190 nan 0.000 0.483 87 P HA -0.165 nan 4.420 nan 0.000 0.218 87 P C 0.791 178.158 177.300 0.111 0.000 1.147 87 P CA 1.151 64.365 63.100 0.190 0.000 0.827 87 P CB -0.027 31.741 31.700 0.112 0.000 0.778 88 L N -1.974 119.325 121.223 0.127 0.000 2.415 88 L HA 0.405 4.744 4.340 -0.000 0.000 0.269 88 L C 0.651 177.580 176.870 0.098 0.000 1.244 88 L CA 0.190 55.087 54.840 0.095 0.000 1.113 88 L CB -0.760 41.371 42.059 0.121 0.000 1.352 88 L HN -0.017 nan 8.230 nan 0.000 0.433 89 A N 1.799 124.617 122.820 -0.003 0.000 2.510 89 A HA 0.104 4.423 4.320 -0.000 0.000 0.189 89 A C 0.321 177.703 177.584 -0.336 0.000 2.148 89 A CA 0.355 52.348 52.037 -0.073 0.000 1.512 89 A CB -0.317 18.756 19.000 0.122 0.000 1.217 89 A HN 0.539 nan 8.150 nan 0.000 0.371 90 S N -0.272 115.102 115.700 -0.543 0.000 2.546 90 S HA 0.618 5.087 4.470 -0.000 0.000 0.272 90 S C -2.737 171.660 174.600 -0.339 0.000 1.140 90 S CA -0.620 57.193 58.200 -0.645 0.000 0.920 90 S CB 1.793 64.148 63.200 -1.408 0.000 1.083 90 S HN -0.043 nan 8.310 nan 0.000 0.476 91 P HA 0.028 nan 4.420 nan 0.000 0.226 91 P C 0.682 177.944 177.300 -0.062 0.000 1.146 91 P CA 1.086 64.127 63.100 -0.100 0.000 0.773 91 P CB 0.069 31.723 31.700 -0.077 0.000 0.772 92 T N -2.483 112.015 114.554 -0.095 0.000 3.010 92 T HA 0.192 4.542 4.350 -0.000 0.000 0.257 92 T C 0.389 175.219 174.700 0.217 0.000 1.020 92 T CA -0.235 61.884 62.100 0.032 0.000 0.938 92 T CB -0.190 68.700 68.868 0.036 0.000 1.049 92 T HN 0.031 nan 8.240 nan 0.000 0.522 93 F N 2.640 122.589 119.950 -0.001 0.000 2.456 93 F HA 0.289 4.816 4.527 -0.000 0.000 0.358 93 F C 0.755 176.553 175.800 -0.004 0.000 1.095 93 F CA -0.721 57.276 58.000 -0.006 0.000 1.216 93 F CB 0.627 39.619 39.000 -0.013 0.000 1.125 93 F HN -0.013 nan 8.300 nan 0.000 0.549 94 E N 4.670 124.973 120.200 0.172 0.000 2.199 94 E HA 0.264 4.614 4.350 -0.000 0.000 0.269 94 E C -2.334 174.299 176.600 0.055 0.000 0.899 94 E CA -2.238 54.217 56.400 0.092 0.000 0.772 94 E CB 1.441 31.180 29.700 0.065 0.000 1.155 94 E HN 0.298 nan 8.360 nan 0.000 0.408 95 P HA 0.150 nan 4.420 nan 0.000 0.266 95 P C -0.135 177.176 177.300 0.018 0.000 1.215 95 P CA 0.219 63.338 63.100 0.032 0.000 0.763 95 P CB 0.831 32.551 31.700 0.034 0.000 0.806 96 G N 3.518 112.322 108.800 0.006 0.000 2.343 96 G HA2 0.289 4.249 3.960 -0.000 0.000 0.289 96 G HA3 0.289 4.249 3.960 -0.000 0.000 0.289 96 G C -3.247 171.647 174.900 -0.011 0.000 1.295 96 G CA -0.942 44.158 45.100 0.001 0.000 0.869 96 G HN 0.373 nan 8.290 nan 0.000 0.522 97 P HA 0.440 nan 4.420 nan 0.000 0.271 97 P C -2.369 174.912 177.300 -0.031 0.000 1.218 97 P CA -0.733 62.358 63.100 -0.016 0.000 0.780 97 P CB -0.157 31.538 31.700 -0.008 0.000 0.901 98 P HA -0.013 nan 4.420 nan 0.000 0.260 98 P C -0.249 177.020 177.300 -0.052 0.000 1.172 98 P CA 0.277 63.340 63.100 -0.062 0.000 0.760 98 P CB 0.100 31.769 31.700 -0.052 0.000 0.773 99 D N 1.480 121.839 120.400 -0.068 0.000 2.380 99 D HA -0.025 4.615 4.640 -0.000 0.000 0.254 99 D C 0.978 177.251 176.300 -0.045 0.000 1.288 99 D CA -0.212 53.759 54.000 -0.049 0.000 1.008 99 D CB 0.247 41.016 40.800 -0.052 0.000 1.099 99 D HN 0.386 nan 8.370 nan 0.000 0.537 100 E N -0.531 119.652 120.200 -0.028 0.000 2.058 100 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 100 E C 1.629 178.214 176.600 -0.026 0.000 0.997 100 E CA 1.136 57.524 56.400 -0.019 0.000 0.801 100 E CB -0.294 29.402 29.700 -0.007 0.000 0.746 100 E HN 0.360 nan 8.360 nan 0.000 0.450 101 N N 0.776 119.457 118.700 -0.033 0.000 2.037 101 N HA -0.203 4.537 4.740 -0.000 0.000 0.196 101 N C 1.907 177.378 175.510 -0.065 0.000 1.034 101 N CA 1.572 54.598 53.050 -0.040 0.000 0.861 101 N CB -0.738 37.720 38.487 -0.049 0.000 1.039 101 N HN 0.035 nan 8.380 nan 0.000 0.427 102 S N 0.164 115.800 115.700 -0.107 0.000 2.368 102 S HA 0.000 4.470 4.470 -0.000 0.000 0.225 102 S C 2.016 176.580 174.600 -0.060 0.000 1.030 102 S CA 0.705 58.836 58.200 -0.114 0.000 0.999 102 S CB -0.258 62.851 63.200 -0.152 0.000 0.844 102 S HN 0.261 nan 8.310 nan 0.000 0.459 103 I N 1.032 121.576 120.570 -0.043 0.000 2.202 103 I HA -0.150 4.019 4.170 -0.000 0.000 0.242 103 I C 2.642 178.751 176.117 -0.013 0.000 1.091 103 I CA 1.724 63.011 61.300 -0.022 0.000 1.368 103 I CB -0.409 37.581 38.000 -0.017 0.000 1.058 103 I HN 0.438 nan 8.210 nan 0.000 0.410 104 E N 1.372 121.566 120.200 -0.011 0.000 2.038 104 E HA -0.285 4.065 4.350 -0.000 0.000 0.195 104 E C 2.254 178.857 176.600 0.005 0.000 1.000 104 E CA 1.533 57.934 56.400 0.001 0.000 0.803 104 E CB -0.221 29.482 29.700 0.006 0.000 0.750 104 E HN 0.411 nan 8.360 nan 0.000 0.448 105 L N 0.201 121.423 121.223 -0.002 0.000 2.012 105 L HA -0.194 4.145 4.340 -0.000 0.000 0.210 105 L C 2.402 179.279 176.870 0.011 0.000 1.073 105 L CA 2.036 56.880 54.840 0.007 0.000 0.748 105 L CB -0.461 41.595 42.059 -0.005 0.000 0.891 105 L HN 0.286 nan 8.230 nan 0.000 0.431 106 A N -0.272 122.550 122.820 0.002 0.000 1.933 106 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 106 A C 2.320 179.914 177.584 0.016 0.000 1.175 106 A CA 1.744 53.788 52.037 0.012 0.000 0.628 106 A CB -0.545 18.460 19.000 0.009 0.000 0.814 106 A HN 0.534 nan 8.150 nan 0.000 0.444 107 R N -0.777 119.730 120.500 0.011 0.000 2.090 107 R HA -0.026 4.314 4.340 -0.000 0.000 0.228 107 R C 2.006 178.315 176.300 0.015 0.000 1.110 107 R CA 1.256 57.362 56.100 0.011 0.000 0.973 107 R CB -0.516 29.788 30.300 0.006 0.000 0.869 107 R HN 0.386 nan 8.270 nan 0.000 0.440 108 V N 0.772 120.697 119.914 0.019 0.000 2.295 108 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 108 V C 2.395 178.504 176.094 0.026 0.000 1.049 108 V CA 1.609 63.925 62.300 0.025 0.000 1.024 108 V CB -0.364 31.480 31.823 0.035 0.000 0.648 108 V HN 0.103 nan 8.190 nan 0.000 0.447 109 V N 0.597 120.528 119.914 0.029 0.000 2.287 109 V HA -0.329 3.790 4.120 -0.000 0.000 0.248 109 V C 2.465 178.572 176.094 0.021 0.000 1.053 109 V CA 2.478 64.796 62.300 0.029 0.000 1.027 109 V CB -0.752 31.093 31.823 0.035 0.000 0.646 109 V HN 0.716 nan 8.190 nan 0.000 0.447 110 D N -0.143 120.269 120.400 0.019 0.000 2.149 110 D HA -0.229 4.410 4.640 -0.000 0.000 0.198 110 D C 2.322 178.626 176.300 0.008 0.000 0.990 110 D CA 1.532 55.540 54.000 0.013 0.000 0.839 110 D CB 0.052 40.860 40.800 0.013 0.000 0.948 110 D HN 0.402 nan 8.370 nan 0.000 0.460 111 R N -0.131 120.374 120.500 0.009 0.000 2.075 111 R HA -0.035 4.305 4.340 -0.000 0.000 0.232 111 R C 2.602 178.905 176.300 0.004 0.000 1.126 111 R CA 1.163 57.267 56.100 0.006 0.000 0.963 111 R CB -0.529 29.777 30.300 0.009 0.000 0.858 111 R HN 0.188 nan 8.270 nan 0.000 0.435 112 G N 1.014 109.818 108.800 0.006 0.000 2.440 112 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 112 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 112 G C 1.397 176.290 174.900 -0.011 0.000 1.154 112 G CA 0.866 45.965 45.100 -0.001 0.000 0.767 112 G HN 0.184 nan 8.290 nan 0.000 0.552 113 I N -0.263 120.302 120.570 -0.009 0.000 2.353 113 I HA -0.011 4.159 4.170 -0.000 0.000 0.248 113 I C 2.770 178.880 176.117 -0.012 0.000 1.119 113 I CA 0.860 62.151 61.300 -0.014 0.000 1.417 113 I CB -0.157 37.838 38.000 -0.009 0.000 1.078 113 I HN 0.080 nan 8.210 nan 0.000 0.421 114 R N 0.817 121.313 120.500 -0.007 0.000 2.062 114 R HA -0.130 4.210 4.340 -0.000 0.000 0.229 114 R C 2.079 178.376 176.300 -0.006 0.000 1.128 114 R CA 1.277 57.374 56.100 -0.005 0.000 0.960 114 R CB 0.070 30.369 30.300 -0.003 0.000 0.855 114 R HN 0.196 nan 8.270 nan 0.000 0.432 115 E N 0.221 120.417 120.200 -0.006 0.000 2.216 115 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 115 E C 1.789 178.384 176.600 -0.009 0.000 0.988 115 E CA 1.280 57.676 56.400 -0.006 0.000 0.834 115 E CB 0.108 29.806 29.700 -0.002 0.000 0.772 115 E HN 0.405 nan 8.360 nan 0.000 0.479 116 S N 0.274 115.966 115.700 -0.014 0.000 2.562 116 S HA -0.049 4.421 4.470 -0.000 0.000 0.221 116 S C 0.446 175.033 174.600 -0.021 0.000 0.975 116 S CA 0.212 58.399 58.200 -0.021 0.000 0.918 116 S CB -0.237 62.943 63.200 -0.033 0.000 0.772 116 S HN 0.209 nan 8.310 nan 0.000 0.531 117 E N 0.106 120.296 120.200 -0.016 0.000 2.360 117 E HA -0.261 4.089 4.350 -0.000 0.000 0.238 117 E C 0.991 177.579 176.600 -0.019 0.000 1.186 117 E CA 0.270 56.662 56.400 -0.013 0.000 0.719 117 E CB -1.926 27.768 29.700 -0.010 0.000 1.236 117 E HN 0.725 nan 8.360 nan 0.000 0.386 118 A N -0.201 122.603 122.820 -0.025 0.000 1.978 118 A HA -0.035 4.285 4.320 -0.000 0.000 0.220 118 A C 1.118 178.686 177.584 -0.026 0.000 1.170 118 A CA 1.238 53.255 52.037 -0.034 0.000 0.636 118 A CB 0.489 19.462 19.000 -0.045 0.000 0.810 118 A HN 0.149 nan 8.150 nan 0.000 0.448 119 V N 0.991 120.894 119.914 -0.018 0.000 2.448 119 V HA 0.243 4.362 4.120 -0.000 0.000 0.295 119 V C -0.902 175.190 176.094 -0.003 0.000 1.025 119 V CA -0.895 61.398 62.300 -0.012 0.000 0.859 119 V CB 1.666 33.479 31.823 -0.016 0.000 0.988 119 V HN 0.332 nan 8.190 nan 0.000 0.431 120 D N 4.126 124.529 120.400 0.005 0.000 2.359 120 D HA 0.179 4.819 4.640 -0.000 0.000 0.250 120 D C 0.931 177.245 176.300 0.023 0.000 1.264 120 D CA 0.183 54.190 54.000 0.012 0.000 0.911 120 D CB 0.999 41.807 40.800 0.014 0.000 1.056 120 D HN 0.471 nan 8.370 nan 0.000 0.499 121 L N 2.583 123.819 121.223 0.022 0.000 2.395 121 L HA -0.102 4.237 4.340 -0.000 0.000 0.218 121 L C 2.395 179.290 176.870 0.042 0.000 1.130 121 L CA 0.513 55.372 54.840 0.032 0.000 0.826 121 L CB -0.275 41.799 42.059 0.025 0.000 0.941 121 L HN 0.357 nan 8.230 nan 0.000 0.451 122 S N -0.079 115.640 115.700 0.032 0.000 2.402 122 S HA -0.170 4.299 4.470 -0.000 0.000 0.229 122 S C 1.814 176.440 174.600 0.043 0.000 1.021 122 S CA 0.728 58.946 58.200 0.031 0.000 0.974 122 S CB -0.211 63.001 63.200 0.019 0.000 0.800 122 S HN 0.383 nan 8.310 nan 0.000 0.484 123 K N 0.744 121.173 120.400 0.049 0.000 2.504 123 K HA 0.237 4.557 4.320 -0.000 0.000 0.195 123 K C 0.942 177.621 176.600 0.131 0.000 1.036 123 K CA 0.368 56.694 56.287 0.064 0.000 0.984 123 K CB -0.228 32.301 32.500 0.048 0.000 0.788 123 K HN 0.441 nan 8.250 nan 0.000 0.488 124 L N 1.331 122.642 121.223 0.147 0.000 2.685 124 L HA 0.118 4.458 4.340 -0.000 0.000 0.233 124 L C -0.033 176.982 176.870 0.241 0.000 1.173 124 L CA -0.241 54.758 54.840 0.266 0.000 0.961 124 L CB 0.487 42.672 42.059 0.210 0.000 1.217 124 L HN -0.146 nan 8.230 nan 0.000 0.478 125 V N 0.936 120.930 119.914 0.133 0.000 2.461 125 V HA 0.129 4.249 4.120 -0.000 0.000 0.275 125 V C 1.177 177.294 176.094 0.038 0.000 1.047 125 V CA 0.211 62.545 62.300 0.056 0.000 0.955 125 V CB 2.058 33.899 31.823 0.029 0.000 0.988 125 V HN 0.215 nan 8.190 nan 0.000 0.471 126 I N 2.736 123.281 120.570 -0.042 0.000 2.899 126 I HA 0.211 4.381 4.170 -0.000 0.000 0.257 126 I C 0.533 176.615 176.117 -0.059 0.000 1.115 126 I CA 0.567 61.821 61.300 -0.076 0.000 1.451 126 I CB 0.399 38.266 38.000 -0.222 0.000 1.251 126 I HN 0.577 nan 8.210 nan 0.000 0.456 127 E N 1.221 121.379 120.200 -0.071 0.000 2.279 127 E HA 0.139 4.488 4.350 -0.000 0.000 0.252 127 E C -0.188 176.386 176.600 -0.042 0.000 0.894 127 E CA -0.331 56.038 56.400 -0.051 0.000 0.785 127 E CB 1.692 31.358 29.700 -0.058 0.000 1.237 127 E HN 0.055 nan 8.360 nan 0.000 0.418 128 E N 1.547 121.731 120.200 -0.026 0.000 3.395 128 E HA -0.310 4.040 4.350 -0.000 0.000 0.197 128 E C 0.974 177.561 176.600 -0.022 0.000 1.055 128 E CA 2.482 58.870 56.400 -0.019 0.000 1.919 128 E CB -0.686 29.004 29.700 -0.016 0.000 1.792 128 E HN 0.764 nan 8.360 nan 0.000 0.325 129 G N -0.739 108.044 108.800 -0.028 0.000 4.908 129 G HA2 0.231 4.190 3.960 -0.000 0.000 0.267 129 G HA3 0.231 4.190 3.960 -0.000 0.000 0.267 129 G C 0.594 175.469 174.900 -0.041 0.000 0.958 129 G CA -0.127 44.956 45.100 -0.029 0.000 0.743 129 G HN 0.002 nan 8.290 nan 0.000 0.410 130 E N 0.208 120.376 120.200 -0.054 0.000 2.520 130 E HA 0.220 4.569 4.350 -0.000 0.000 0.201 130 E C 0.306 176.849 176.600 -0.095 0.000 0.894 130 E CA 0.477 56.838 56.400 -0.064 0.000 1.161 130 E CB 0.878 30.546 29.700 -0.053 0.000 1.137 130 E HN 0.191 nan 8.360 nan 0.000 0.510 131 K N 0.898 121.232 120.400 -0.111 0.000 2.397 131 K HA 0.583 4.903 4.320 -0.000 0.000 0.253 131 K C -1.401 175.089 176.600 -0.183 0.000 0.932 131 K CA -0.469 55.718 56.287 -0.168 0.000 0.795 131 K CB 2.703 35.091 32.500 -0.186 0.000 1.159 131 K HN -0.174 nan 8.250 nan 0.000 0.424 132 V N 3.111 122.888 119.914 -0.229 0.000 3.120 132 V HA 0.357 4.476 4.120 -0.000 0.000 0.303 132 V C -1.532 174.432 176.094 -0.216 0.000 1.238 132 V CA -0.924 61.269 62.300 -0.180 0.000 1.008 132 V CB 1.748 33.511 31.823 -0.100 0.000 1.064 132 V HN 0.771 nan 8.190 nan 0.000 0.434 133 W N 4.522 125.758 121.300 -0.107 0.000 2.216 133 W HA 0.529 5.189 4.660 -0.001 0.000 0.326 133 W C 0.075 176.495 176.519 -0.165 0.000 1.319 133 W CA -0.025 57.238 57.345 -0.137 0.000 1.213 133 W CB 0.610 30.013 29.460 -0.095 0.000 1.171 133 W HN 0.310 nan 8.180 nan 0.000 0.557 134 I N 4.303 124.948 120.570 0.126 0.000 2.378 134 I HA 0.220 4.389 4.170 -0.000 0.000 0.291 134 I C -0.575 175.469 176.117 -0.121 0.000 0.992 134 I CA -1.067 60.171 61.300 -0.104 0.000 1.154 134 I CB 1.144 39.002 38.000 -0.236 0.000 1.315 134 I HN -0.077 nan 8.210 nan 0.000 0.448 135 V N 7.098 126.890 119.914 -0.203 0.000 2.328 135 V HA 0.322 4.442 4.120 -0.000 0.000 0.278 135 V C -0.393 175.565 176.094 -0.226 0.000 1.021 135 V CA -0.441 61.776 62.300 -0.138 0.000 0.838 135 V CB 0.737 32.511 31.823 -0.080 0.000 0.999 135 V HN 0.379 nan 8.190 nan 0.000 0.447 136 F N 3.796 123.764 119.950 0.030 0.000 2.405 136 F HA 0.508 5.035 4.527 -0.000 0.000 0.355 136 F C 0.235 176.051 175.800 0.027 0.000 1.121 136 F CA -0.576 57.445 58.000 0.034 0.000 1.112 136 F CB 1.635 40.659 39.000 0.040 0.000 1.126 136 F HN 0.194 nan 8.300 nan 0.000 0.481 137 V N 3.843 123.868 119.914 0.185 0.000 2.334 137 V HA 0.274 4.394 4.120 -0.000 0.000 0.281 137 V C -0.560 175.613 176.094 0.131 0.000 1.016 137 V CA -0.778 61.597 62.300 0.124 0.000 0.832 137 V CB 1.241 33.108 31.823 0.073 0.000 0.999 137 V HN 0.611 nan 8.190 nan 0.000 0.439 138 D N 5.318 125.790 120.400 0.120 0.000 2.425 138 D HA 0.484 5.124 4.640 -0.000 0.000 0.240 138 D C -0.472 175.891 176.300 0.104 0.000 1.080 138 D CA -0.211 53.855 54.000 0.110 0.000 0.836 138 D CB 2.722 43.586 40.800 0.106 0.000 1.125 138 D HN 0.354 nan 8.370 nan 0.000 0.525 139 I N 2.466 123.089 120.570 0.088 0.000 2.315 139 I HA 0.086 4.256 4.170 -0.000 0.000 0.291 139 I C 0.291 176.463 176.117 0.093 0.000 1.006 139 I CA -0.287 61.063 61.300 0.085 0.000 1.265 139 I CB 0.967 38.998 38.000 0.052 0.000 1.387 139 I HN 0.208 nan 8.210 nan 0.000 0.475 140 H N 6.299 125.392 119.070 0.039 0.000 2.762 140 H HA 0.514 5.070 4.556 -0.000 0.000 0.310 140 H C -0.648 174.716 175.328 0.060 0.000 1.004 140 H CA -0.703 55.370 56.048 0.042 0.000 1.267 140 H CB 1.642 31.426 29.762 0.037 0.000 1.437 140 H HN 0.720 nan 8.280 nan 0.000 0.498 141 A N 5.474 128.298 122.820 0.007 0.000 2.488 141 A HA 0.178 4.498 4.320 -0.000 0.000 0.249 141 A C 0.714 178.411 177.584 0.189 0.000 1.083 141 A CA -0.189 51.919 52.037 0.118 0.000 0.768 141 A CB 0.253 19.352 19.000 0.165 0.000 1.017 141 A HN 0.864 nan 8.150 nan 0.000 0.496 142 L N 0.768 122.092 121.223 0.169 0.000 2.362 142 L HA 0.260 4.599 4.340 -0.000 0.000 0.204 142 L C 0.032 176.958 176.870 0.094 0.000 1.060 142 L CA 0.405 55.333 54.840 0.146 0.000 0.827 142 L CB 0.274 42.400 42.059 0.111 0.000 1.027 142 L HN 0.616 nan 8.230 nan 0.000 0.474 143 D N -0.234 120.212 120.400 0.076 0.000 2.616 143 D HA 0.142 4.782 4.640 -0.000 0.000 0.238 143 D C -1.603 174.713 176.300 0.027 0.000 1.354 143 D CA -0.366 53.652 54.000 0.029 0.000 0.970 143 D CB 1.644 42.458 40.800 0.023 0.000 1.369 143 D HN -0.135 nan 8.370 nan 0.000 0.585 144 D N 2.253 122.637 120.400 -0.026 0.000 2.456 144 D HA 0.202 4.842 4.640 -0.000 0.000 0.219 144 D C -0.329 175.950 176.300 -0.034 0.000 1.126 144 D CA -0.277 53.715 54.000 -0.012 0.000 0.890 144 D CB 0.817 41.574 40.800 -0.071 0.000 1.025 144 D HN 0.129 nan 8.370 nan 0.000 0.511 145 D N 2.645 123.045 120.400 0.001 0.000 2.593 145 D HA 0.391 5.030 4.640 -0.000 0.000 0.241 145 D C 0.067 176.372 176.300 0.009 0.000 1.257 145 D CA 0.115 54.112 54.000 -0.005 0.000 0.828 145 D CB -0.126 40.673 40.800 -0.002 0.000 1.049 145 D HN 0.587 nan 8.370 nan 0.000 0.490 146 G N 1.081 109.896 108.800 0.025 0.000 2.674 146 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 146 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 146 G C -0.052 174.873 174.900 0.043 0.000 1.195 146 G CA -0.467 44.650 45.100 0.030 0.000 0.776 146 G HN 0.304 nan 8.290 nan 0.000 0.654 147 N N -0.745 117.983 118.700 0.046 0.000 2.725 147 N HA -0.188 4.551 4.740 -0.000 0.000 0.251 147 N C 1.643 177.205 175.510 0.087 0.000 1.031 147 N CA 0.662 53.746 53.050 0.057 0.000 0.720 147 N CB -0.585 37.920 38.487 0.031 0.000 0.930 147 N HN 0.694 nan 8.380 nan 0.000 0.543 148 L N -0.215 121.065 121.223 0.095 0.000 2.127 148 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 148 L C 2.370 179.295 176.870 0.092 0.000 1.089 148 L CA 1.061 55.962 54.840 0.102 0.000 0.757 148 L CB -0.283 41.850 42.059 0.123 0.000 0.899 148 L HN 0.475 nan 8.230 nan 0.000 0.434 149 L N 0.076 121.350 121.223 0.086 0.000 1.956 149 L HA -0.288 4.051 4.340 -0.000 0.000 0.216 149 L C 2.092 179.023 176.870 0.101 0.000 1.073 149 L CA 2.095 56.984 54.840 0.082 0.000 0.762 149 L CB -0.839 41.266 42.059 0.077 0.000 0.889 149 L HN 0.245 nan 8.230 nan 0.000 0.433 150 D N -0.341 120.139 120.400 0.133 0.000 2.117 150 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 150 D C 2.187 178.581 176.300 0.157 0.000 0.982 150 D CA 1.467 55.572 54.000 0.175 0.000 0.828 150 D CB -0.309 40.673 40.800 0.304 0.000 0.967 150 D HN 0.496 nan 8.370 nan 0.000 0.464 151 A N 0.712 123.620 122.820 0.147 0.000 1.883 151 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 151 A C 2.444 180.091 177.584 0.104 0.000 1.186 151 A CA 2.079 54.189 52.037 0.122 0.000 0.624 151 A CB -0.635 18.430 19.000 0.108 0.000 0.822 151 A HN 0.186 nan 8.150 nan 0.000 0.444 152 S N -0.256 115.502 115.700 0.096 0.000 2.383 152 S HA 0.021 4.491 4.470 -0.000 0.000 0.227 152 S C 2.291 176.941 174.600 0.083 0.000 1.026 152 S CA 1.063 59.313 58.200 0.084 0.000 0.981 152 S CB -0.451 62.791 63.200 0.070 0.000 0.818 152 S HN 0.806 nan 8.310 nan 0.000 0.472 153 A N 1.677 124.549 122.820 0.086 0.000 1.902 153 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 153 A C 2.024 179.667 177.584 0.098 0.000 1.181 153 A CA 1.148 53.231 52.037 0.076 0.000 0.623 153 A CB -0.691 18.350 19.000 0.069 0.000 0.818 153 A HN 0.353 nan 8.150 nan 0.000 0.443 154 L N -0.337 120.968 121.223 0.136 0.000 1.989 154 L HA -0.168 4.171 4.340 -0.000 0.000 0.211 154 L C 3.003 179.998 176.870 0.209 0.000 1.071 154 L CA 2.164 57.141 54.840 0.228 0.000 0.749 154 L CB -1.437 40.728 42.059 0.178 0.000 0.890 154 L HN 0.421 nan 8.230 nan 0.000 0.431 155 A N -1.158 121.740 122.820 0.129 0.000 1.930 155 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 155 A C 2.454 180.098 177.584 0.100 0.000 1.175 155 A CA 1.654 53.752 52.037 0.103 0.000 0.627 155 A CB -0.748 18.299 19.000 0.078 0.000 0.815 155 A HN 0.422 nan 8.150 nan 0.000 0.443 156 A N -0.168 122.705 122.820 0.089 0.000 1.877 156 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 156 A C 2.077 179.699 177.584 0.062 0.000 1.186 156 A CA 1.727 53.805 52.037 0.068 0.000 0.620 156 A CB -0.570 18.463 19.000 0.055 0.000 0.822 156 A HN 0.641 nan 8.150 nan 0.000 0.443 157 I N -0.307 120.302 120.570 0.065 0.000 2.493 157 I HA -0.072 4.098 4.170 -0.000 0.000 0.254 157 I C 2.437 178.607 176.117 0.088 0.000 1.160 157 I CA 1.095 62.409 61.300 0.024 0.000 1.445 157 I CB -0.399 37.556 38.000 -0.076 0.000 1.086 157 I HN 0.273 nan 8.210 nan 0.000 0.433 158 A N 0.505 123.448 122.820 0.204 0.000 1.873 158 A HA -0.027 4.293 4.320 -0.000 0.000 0.215 158 A C 2.518 180.169 177.584 0.112 0.000 1.186 158 A CA 1.633 53.813 52.037 0.239 0.000 0.616 158 A CB -1.305 17.828 19.000 0.222 0.000 0.823 158 A HN 0.493 nan 8.150 nan 0.000 0.442 159 A N -0.152 122.716 122.820 0.079 0.000 1.902 159 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 159 A C 2.160 179.760 177.584 0.026 0.000 1.181 159 A CA 1.536 53.601 52.037 0.046 0.000 0.623 159 A CB -0.681 18.346 19.000 0.045 0.000 0.818 159 A HN 0.474 nan 8.150 nan 0.000 0.443 160 L N -1.330 119.907 121.223 0.023 0.000 2.079 160 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 160 L C 2.797 179.664 176.870 -0.005 0.000 1.081 160 L CA 1.598 56.437 54.840 -0.002 0.000 0.752 160 L CB -0.462 41.592 42.059 -0.007 0.000 0.896 160 L HN 0.407 nan 8.230 nan 0.000 0.433 161 M N -0.067 119.544 119.600 0.019 0.000 2.296 161 M HA -0.118 4.362 4.480 -0.000 0.000 0.265 161 M C 1.173 177.484 176.300 0.019 0.000 1.064 161 M CA 1.138 56.452 55.300 0.025 0.000 1.109 161 M CB -0.262 32.376 32.600 0.063 0.000 1.396 161 M HN 0.392 nan 8.290 nan 0.000 0.430 162 N N -0.264 118.446 118.700 0.017 0.000 2.380 162 N HA 0.038 4.778 4.740 -0.000 0.000 0.255 162 N C -0.941 174.557 175.510 -0.020 0.000 1.158 162 N CA -0.024 53.028 53.050 0.003 0.000 0.878 162 N CB 0.274 38.768 38.487 0.011 0.000 1.138 162 N HN -0.063 nan 8.380 nan 0.000 0.509 163 T N 1.081 115.611 114.554 -0.040 0.000 2.767 163 T HA 0.150 4.500 4.350 -0.000 0.000 0.288 163 T C -0.241 174.385 174.700 -0.124 0.000 0.963 163 T CA -0.431 61.623 62.100 -0.077 0.000 1.019 163 T CB 1.875 70.689 68.868 -0.090 0.000 0.923 163 T HN 0.155 nan 8.240 nan 0.000 0.468 164 K N 4.000 124.316 120.400 -0.139 0.000 2.281 164 K HA 0.374 4.693 4.320 -0.000 0.000 0.272 164 K C -0.520 175.889 176.600 -0.317 0.000 1.048 164 K CA -0.582 55.591 56.287 -0.190 0.000 0.898 164 K CB 0.692 33.124 32.500 -0.113 0.000 1.128 164 K HN 0.346 nan 8.250 nan 0.000 0.460 165 V N 7.206 126.786 119.914 -0.556 0.000 2.493 165 V HA 0.055 4.175 4.120 -0.000 0.000 0.292 165 V C -1.895 173.866 176.094 -0.554 0.000 1.016 165 V CA -1.049 60.739 62.300 -0.854 0.000 1.097 165 V CB 0.598 31.493 31.823 -1.546 0.000 0.947 165 V HN 0.754 nan 8.190 nan 0.000 0.479 166 P HA 0.271 nan 4.420 nan 0.000 0.218 166 P C 0.687 178.186 177.300 0.330 0.000 1.793 166 P CA -0.094 63.031 63.100 0.041 0.000 0.941 166 P CB 0.595 32.435 31.700 0.234 0.000 1.919 167 A N 1.455 124.413 122.820 0.229 0.000 1.851 167 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 167 A C 1.615 179.404 177.584 0.341 0.000 1.195 167 A CA 1.216 53.512 52.037 0.432 0.000 0.622 167 A CB -1.103 18.126 19.000 0.381 0.000 0.831 167 A HN 0.352 nan 8.150 nan 0.000 0.444 168 E N -0.540 119.786 120.200 0.209 0.000 2.773 168 E HA 0.147 4.497 4.350 -0.000 0.000 0.302 168 E C 0.937 177.591 176.600 0.089 0.000 1.574 168 E CA 0.024 56.505 56.400 0.135 0.000 1.775 168 E CB -0.214 29.541 29.700 0.092 0.000 1.413 168 E HN 0.516 nan 8.360 nan 0.000 0.471 169 R N 0.173 120.736 120.500 0.105 0.000 2.773 169 R HA 0.074 4.414 4.340 -0.000 0.000 0.196 169 R C 0.178 176.325 176.300 -0.256 0.000 0.938 169 R CA 0.017 56.059 56.100 -0.096 0.000 1.265 169 R CB 0.188 30.393 30.300 -0.158 0.000 1.668 169 R HN 0.242 nan 8.270 nan 0.000 0.583 170 F N 2.695 122.711 119.950 0.109 0.000 2.660 170 F HA 0.311 4.838 4.527 -0.000 0.000 0.302 170 F C -0.133 175.688 175.800 0.035 0.000 1.103 170 F CA -0.088 57.945 58.000 0.054 0.000 1.340 170 F CB 0.567 39.578 39.000 0.017 0.000 1.048 170 F HN -0.025 nan 8.300 nan 0.000 0.551 171 D N 0.997 121.494 120.400 0.162 0.000 2.689 171 D HA -0.167 4.473 4.640 -0.000 0.000 0.237 171 D C 0.494 176.873 176.300 0.132 0.000 1.148 171 D CA 0.302 54.372 54.000 0.116 0.000 0.656 171 D CB -0.775 40.064 40.800 0.065 0.000 1.050 171 D HN 0.193 nan 8.370 nan 0.000 0.426 172 L N -0.459 120.882 121.223 0.196 0.000 2.769 172 L HA 0.370 4.709 4.340 -0.000 0.000 0.240 172 L C 1.688 178.682 176.870 0.207 0.000 1.163 172 L CA 1.204 56.155 54.840 0.186 0.000 0.962 172 L CB 0.077 42.275 42.059 0.232 0.000 1.258 172 L HN 0.490 nan 8.230 nan 0.000 0.513 173 G N 0.001 108.908 108.800 0.178 0.000 2.384 173 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.200 173 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.200 173 G C -0.487 174.517 174.900 0.174 0.000 1.205 173 G CA -0.470 44.723 45.100 0.155 0.000 1.116 173 G HN 0.139 nan 8.290 nan 0.000 0.547 174 E N 0.671 120.975 120.200 0.173 0.000 2.283 174 E HA 0.424 4.773 4.350 -0.000 0.000 0.278 174 E C -0.684 176.059 176.600 0.239 0.000 1.027 174 E CA -0.601 55.897 56.400 0.163 0.000 0.843 174 E CB 0.473 30.244 29.700 0.119 0.000 1.062 174 E HN 0.313 nan 8.360 nan 0.000 0.401 175 D N 3.146 123.639 120.400 0.155 0.000 2.531 175 D HA 0.008 4.648 4.640 -0.000 0.000 0.239 175 D C -0.788 175.599 176.300 0.144 0.000 1.144 175 D CA 0.962 55.014 54.000 0.087 0.000 0.869 175 D CB 0.052 40.867 40.800 0.024 0.000 1.160 175 D HN 0.295 nan 8.370 nan 0.000 0.484 176 Y N -0.224 120.063 120.300 -0.020 0.000 2.605 176 Y HA 0.569 5.118 4.550 -0.000 0.000 0.343 176 Y C -1.209 174.655 175.900 -0.061 0.000 1.036 176 Y CA -1.712 56.370 58.100 -0.031 0.000 1.065 176 Y CB 0.404 38.852 38.460 -0.021 0.000 1.288 176 Y HN -0.012 nan 8.280 nan 0.000 0.481 177 L N 3.102 124.364 121.223 0.065 0.000 2.367 177 L HA 0.223 4.563 4.340 -0.000 0.000 0.275 177 L C -0.015 176.847 176.870 -0.013 0.000 1.129 177 L CA -0.388 54.435 54.840 -0.029 0.000 0.839 177 L CB 0.412 42.480 42.059 0.014 0.000 1.133 177 L HN 0.724 nan 8.230 nan 0.000 0.453 178 L N 7.638 128.784 121.223 -0.129 0.000 2.628 178 L HA 0.120 4.460 4.340 -0.000 0.000 0.274 178 L C -1.880 174.988 176.870 -0.003 0.000 1.209 178 L CA -0.408 54.378 54.840 -0.091 0.000 0.930 178 L CB -0.158 41.822 42.059 -0.131 0.000 1.183 178 L HN 0.465 nan 8.230 nan 0.000 0.492 179 P HA 0.134 nan 4.420 nan 0.000 0.281 179 P C -1.093 176.211 177.300 0.006 0.000 1.286 179 P CA -0.146 62.974 63.100 0.032 0.000 0.772 179 P CB 1.078 32.806 31.700 0.047 0.000 0.862 180 V N 6.066 125.978 119.914 -0.004 0.000 2.417 180 V HA 0.369 4.489 4.120 -0.000 0.000 0.291 180 V C 1.451 177.533 176.094 -0.020 0.000 1.024 180 V CA -0.441 61.848 62.300 -0.017 0.000 0.861 180 V CB 1.525 33.334 31.823 -0.024 0.000 0.985 180 V HN 0.565 nan 8.190 nan 0.000 0.436 181 R N 1.559 122.044 120.500 -0.025 0.000 2.565 181 R HA 0.508 4.847 4.340 -0.000 0.000 0.347 181 R C -0.338 175.940 176.300 -0.038 0.000 1.010 181 R CA -0.429 55.656 56.100 -0.025 0.000 1.126 181 R CB 0.675 30.965 30.300 -0.016 0.000 1.331 181 R HN 0.579 nan 8.270 nan 0.000 0.552 182 D N 0.218 120.585 120.400 -0.054 0.000 2.639 182 D HA 0.299 4.939 4.640 -0.000 0.000 0.271 182 D C -1.563 174.669 176.300 -0.113 0.000 1.254 182 D CA -0.660 53.297 54.000 -0.072 0.000 0.810 182 D CB 2.262 43.028 40.800 -0.057 0.000 1.351 182 D HN 0.069 nan 8.370 nan 0.000 0.427 183 L N 2.513 123.648 121.223 -0.147 0.000 2.480 183 L HA 0.315 4.655 4.340 -0.000 0.000 0.253 183 L C -2.421 174.318 176.870 -0.219 0.000 1.324 183 L CA -1.435 53.256 54.840 -0.248 0.000 0.916 183 L CB 1.789 43.640 42.059 -0.346 0.000 1.160 183 L HN 0.066 nan 8.230 nan 0.000 0.503 184 P HA 0.075 nan 4.420 nan 0.000 0.264 184 P C -0.868 176.362 177.300 -0.117 0.000 1.193 184 P CA 0.185 63.223 63.100 -0.104 0.000 0.763 184 P CB 1.544 33.205 31.700 -0.066 0.000 0.810 185 V N 2.645 122.511 119.914 -0.080 0.000 2.760 185 V HA 0.391 4.511 4.120 -0.000 0.000 0.309 185 V C 0.257 176.348 176.094 -0.005 0.000 1.077 185 V CA -0.613 61.657 62.300 -0.050 0.000 0.910 185 V CB 2.071 33.853 31.823 -0.069 0.000 1.008 185 V HN 0.700 nan 8.190 nan 0.000 0.424 186 S N 3.512 119.232 115.700 0.034 0.000 2.509 186 S HA 0.857 5.327 4.470 -0.000 0.000 0.297 186 S C -0.920 173.757 174.600 0.128 0.000 1.118 186 S CA -0.650 57.591 58.200 0.068 0.000 1.074 186 S CB 1.888 65.133 63.200 0.074 0.000 1.038 186 S HN 0.517 nan 8.310 nan 0.000 0.498 187 V N 2.829 122.828 119.914 0.142 0.000 2.483 187 V HA 0.526 4.645 4.120 -0.000 0.000 0.297 187 V C -0.298 175.890 176.094 0.157 0.000 1.027 187 V CA -0.451 61.993 62.300 0.241 0.000 0.855 187 V CB 1.781 33.737 31.823 0.221 0.000 0.995 187 V HN 1.071 nan 8.190 nan 0.000 0.424 188 T N 3.526 118.168 114.554 0.147 0.000 2.807 188 T HA 0.600 4.949 4.350 -0.000 0.000 0.279 188 T C -0.252 174.457 174.700 0.015 0.000 0.993 188 T CA -0.436 61.709 62.100 0.075 0.000 0.970 188 T CB 1.509 70.421 68.868 0.073 0.000 0.950 188 T HN 0.646 nan 8.240 nan 0.000 0.441 189 S N 2.495 118.210 115.700 0.025 0.000 2.513 189 S HA 0.521 4.991 4.470 -0.000 0.000 0.299 189 S C -0.596 174.024 174.600 0.034 0.000 1.087 189 S CA -0.838 57.376 58.200 0.023 0.000 1.012 189 S CB 1.351 64.572 63.200 0.036 0.000 1.044 189 S HN 0.645 nan 8.310 nan 0.000 0.485 190 L N 3.871 125.110 121.223 0.026 0.000 2.361 190 L HA 0.309 4.649 4.340 -0.000 0.000 0.278 190 L C -1.093 175.779 176.870 0.003 0.000 1.113 190 L CA -0.323 54.514 54.840 -0.005 0.000 0.849 190 L CB 0.093 42.150 42.059 -0.002 0.000 1.155 190 L HN 0.531 nan 8.230 nan 0.000 0.452 191 I N 6.312 126.822 120.570 -0.100 0.000 2.331 191 I HA 0.273 4.443 4.170 -0.000 0.000 0.292 191 I C -0.017 175.992 176.117 -0.181 0.000 0.998 191 I CA -0.487 60.743 61.300 -0.117 0.000 1.267 191 I CB 1.430 39.302 38.000 -0.214 0.000 1.386 191 I HN 0.197 nan 8.210 nan 0.000 0.476 192 V N 5.785 125.643 119.914 -0.093 0.000 2.398 192 V HA 0.640 4.760 4.120 -0.000 0.000 0.282 192 V C 0.751 176.809 176.094 -0.060 0.000 1.014 192 V CA -0.007 62.242 62.300 -0.085 0.000 0.838 192 V CB 0.740 32.528 31.823 -0.058 0.000 1.018 192 V HN 1.128 nan 8.190 nan 0.000 0.432 193 G N 5.447 114.224 108.800 -0.038 0.000 2.596 193 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.304 193 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.304 193 G C 0.477 175.383 174.900 0.010 0.000 1.189 193 G CA 0.731 45.827 45.100 -0.006 0.000 0.986 193 G HN 1.205 nan 8.290 nan 0.000 0.548 194 N N 1.358 120.049 118.700 -0.015 0.000 2.389 194 N HA 0.283 5.023 4.740 -0.000 0.000 0.260 194 N C 0.083 175.553 175.510 -0.067 0.000 1.191 194 N CA 0.248 53.294 53.050 -0.006 0.000 0.885 194 N CB 0.452 38.934 38.487 -0.008 0.000 1.162 194 N HN 0.782 nan 8.380 nan 0.000 0.512 195 K N 0.193 120.529 120.400 -0.106 0.000 2.350 195 K HA 0.405 4.725 4.320 -0.000 0.000 0.241 195 K C -1.260 175.264 176.600 -0.126 0.000 0.994 195 K CA -0.911 55.227 56.287 -0.249 0.000 0.839 195 K CB 1.716 34.002 32.500 -0.355 0.000 1.244 195 K HN 0.170 nan 8.250 nan 0.000 0.443 196 Y N -1.224 119.018 120.300 -0.095 0.000 2.499 196 Y HA 0.686 5.235 4.550 -0.000 0.000 0.347 196 Y C -1.372 174.572 175.900 0.073 0.000 0.987 196 Y CA -1.622 56.468 58.100 -0.018 0.000 1.044 196 Y CB 0.878 39.339 38.460 0.002 0.000 1.245 196 Y HN 0.234 nan 8.280 nan 0.000 0.461 197 L N 3.951 125.371 121.223 0.327 0.000 2.401 197 L HA 0.435 4.775 4.340 -0.000 0.000 0.263 197 L C -0.567 176.401 176.870 0.164 0.000 1.004 197 L CA -0.630 54.387 54.840 0.295 0.000 0.881 197 L CB 1.412 43.576 42.059 0.175 0.000 1.219 197 L HN 0.635 nan 8.230 nan 0.000 0.441 198 V N 2.482 122.499 119.914 0.172 0.000 2.694 198 V HA -0.005 4.115 4.120 -0.000 0.000 0.306 198 V C 0.740 176.671 176.094 -0.271 0.000 1.054 198 V CA 0.403 62.673 62.300 -0.049 0.000 1.161 198 V CB 0.411 32.224 31.823 -0.017 0.000 0.916 198 V HN 0.922 nan 8.190 nan 0.000 0.490 199 D N 3.257 123.390 120.400 -0.446 0.000 2.828 199 D HA -0.117 4.522 4.640 -0.000 0.000 0.241 199 D C -2.218 173.931 176.300 -0.251 0.000 1.142 199 D CA 0.045 53.711 54.000 -0.556 0.000 0.755 199 D CB -0.161 39.951 40.800 -1.147 0.000 1.014 199 D HN 0.455 nan 8.370 nan 0.000 0.420 200 P HA 0.128 nan 4.420 nan 0.000 0.268 200 P C -0.016 177.254 177.300 -0.050 0.000 1.205 200 P CA -0.298 62.763 63.100 -0.066 0.000 0.771 200 P CB 1.036 32.719 31.700 -0.029 0.000 0.858 201 S N 2.035 117.714 115.700 -0.035 0.000 2.632 201 S HA 0.267 4.737 4.470 -0.000 0.000 0.271 201 S C 1.433 176.030 174.600 -0.005 0.000 1.260 201 S CA -0.580 57.609 58.200 -0.018 0.000 1.010 201 S CB 1.271 64.462 63.200 -0.016 0.000 0.965 201 S HN 0.474 nan 8.310 nan 0.000 0.534 202 R N 1.167 121.666 120.500 -0.001 0.000 2.113 202 R HA -0.203 4.137 4.340 -0.000 0.000 0.244 202 R C 1.870 178.172 176.300 0.003 0.000 1.142 202 R CA 2.371 58.471 56.100 0.000 0.000 0.953 202 R CB -0.806 29.487 30.300 -0.011 0.000 0.860 202 R HN 0.879 nan 8.270 nan 0.000 0.438 203 E N 0.029 120.231 120.200 0.004 0.000 2.085 203 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 203 E C 2.005 178.620 176.600 0.024 0.000 0.994 203 E CA 1.886 58.296 56.400 0.017 0.000 0.801 203 E CB -0.051 29.665 29.700 0.027 0.000 0.743 203 E HN 0.558 nan 8.360 nan 0.000 0.453 204 E N -0.076 120.134 120.200 0.016 0.000 2.106 204 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 204 E C 1.884 178.490 176.600 0.010 0.000 0.984 204 E CA 0.738 57.147 56.400 0.014 0.000 0.806 204 E CB 0.019 29.721 29.700 0.003 0.000 0.750 204 E HN 0.220 nan 8.360 nan 0.000 0.458 205 M N 0.816 120.421 119.600 0.008 0.000 2.530 205 M HA -0.115 4.364 4.480 -0.000 0.000 0.261 205 M C 2.265 178.572 176.300 0.010 0.000 1.067 205 M CA 1.135 56.440 55.300 0.008 0.000 1.071 205 M CB -1.136 31.473 32.600 0.015 0.000 1.405 205 M HN 0.064 nan 8.290 nan 0.000 0.478 206 S N -0.566 115.143 115.700 0.014 0.000 2.465 206 S HA -0.064 4.405 4.470 -0.000 0.000 0.241 206 S C 1.860 176.469 174.600 0.014 0.000 1.000 206 S CA 0.940 59.149 58.200 0.016 0.000 0.964 206 S CB -0.923 62.291 63.200 0.023 0.000 0.763 206 S HN 0.317 nan 8.310 nan 0.000 0.512 207 V N 1.288 121.207 119.914 0.008 0.000 2.667 207 V HA 0.317 4.437 4.120 -0.000 0.000 0.252 207 V C 1.421 177.511 176.094 -0.007 0.000 1.065 207 V CA 1.098 63.398 62.300 0.000 0.000 1.083 207 V CB -0.977 30.841 31.823 -0.008 0.000 0.692 207 V HN 0.925 nan 8.190 nan 0.000 0.468 208 G N -0.814 107.982 108.800 -0.007 0.000 2.353 208 G HA2 0.064 4.024 3.960 -0.000 0.000 0.308 208 G HA3 0.064 4.024 3.960 -0.000 0.000 0.308 208 G C -1.389 173.504 174.900 -0.012 0.000 1.418 208 G CA -0.293 44.803 45.100 -0.007 0.000 0.966 208 G HN -0.075 nan 8.290 nan 0.000 0.638 209 D N 1.063 121.465 120.400 0.004 0.000 3.139 209 D HA 0.385 5.025 4.640 -0.000 0.000 0.268 209 D C 0.820 177.128 176.300 0.014 0.000 1.322 209 D CA 0.281 54.291 54.000 0.017 0.000 0.940 209 D CB -0.099 40.725 40.800 0.041 0.000 1.050 209 D HN 0.625 nan 8.370 nan 0.000 0.503 210 T N -1.261 113.249 114.554 -0.074 0.000 2.963 210 T HA 0.514 4.863 4.350 -0.000 0.000 0.343 210 T C 0.291 174.832 174.700 -0.265 0.000 1.146 210 T CA -0.741 61.225 62.100 -0.224 0.000 1.016 210 T CB 0.980 69.510 68.868 -0.564 0.000 1.046 210 T HN 0.081 nan 8.240 nan 0.000 0.496 211 T N 1.024 115.580 114.554 0.004 0.000 2.907 211 T HA 0.776 5.125 4.350 -0.000 0.000 0.290 211 T C -0.842 173.966 174.700 0.180 0.000 1.066 211 T CA -1.124 61.008 62.100 0.055 0.000 1.012 211 T CB 2.058 70.962 68.868 0.061 0.000 1.184 211 T HN 0.599 nan 8.240 nan 0.000 0.522 212 L N 0.995 122.307 121.223 0.147 0.000 2.438 212 L HA 0.602 4.942 4.340 -0.000 0.000 0.270 212 L C -1.182 175.760 176.870 0.120 0.000 0.972 212 L CA -0.481 54.463 54.840 0.174 0.000 0.831 212 L CB 2.294 44.480 42.059 0.212 0.000 1.273 212 L HN 0.953 nan 8.230 nan 0.000 0.405 213 T N 5.610 120.234 114.554 0.117 0.000 2.824 213 T HA 0.630 4.980 4.350 -0.000 0.000 0.282 213 T C -0.372 174.387 174.700 0.098 0.000 0.993 213 T CA -0.270 61.888 62.100 0.097 0.000 0.967 213 T CB 1.618 70.538 68.868 0.086 0.000 0.960 213 T HN 0.353 nan 8.240 nan 0.000 0.441 214 I N 2.368 122.986 120.570 0.081 0.000 2.498 214 I HA 0.447 4.617 4.170 -0.000 0.000 0.290 214 I C -0.173 175.974 176.117 0.051 0.000 1.032 214 I CA -0.747 60.594 61.300 0.068 0.000 1.073 214 I CB 2.411 40.435 38.000 0.040 0.000 1.251 214 I HN 0.479 nan 8.210 nan 0.000 0.426 215 T N 3.255 117.834 114.554 0.041 0.000 2.841 215 T HA 0.591 4.940 4.350 -0.000 0.000 0.283 215 T C -0.173 174.531 174.700 0.008 0.000 1.000 215 T CA -0.591 61.524 62.100 0.024 0.000 0.977 215 T CB 1.874 70.755 68.868 0.023 0.000 0.979 215 T HN 0.761 nan 8.240 nan 0.000 0.446 216 T N -0.385 114.164 114.554 -0.008 0.000 2.916 216 T HA 0.748 5.098 4.350 -0.000 0.000 0.292 216 T C -0.582 174.097 174.700 -0.035 0.000 1.064 216 T CA -1.013 61.076 62.100 -0.018 0.000 1.011 216 T CB 1.696 70.551 68.868 -0.021 0.000 1.152 216 T HN 0.545 nan 8.240 nan 0.000 0.510 217 D N -0.010 120.369 120.400 -0.035 0.000 2.539 217 D HA 0.235 4.875 4.640 -0.000 0.000 0.280 217 D C 1.314 177.582 176.300 -0.054 0.000 1.208 217 D CA -0.884 53.087 54.000 -0.048 0.000 1.088 217 D CB 0.517 41.295 40.800 -0.038 0.000 1.149 217 D HN 0.650 nan 8.370 nan 0.000 0.596 218 K N -0.632 119.733 120.400 -0.058 0.000 2.296 218 K HA -0.077 4.243 4.320 -0.000 0.000 0.200 218 K C -0.249 176.328 176.600 -0.038 0.000 1.048 218 K CA 0.893 57.145 56.287 -0.057 0.000 0.966 218 K CB -0.161 32.303 32.500 -0.060 0.000 0.754 218 K HN 0.261 nan 8.250 nan 0.000 0.466 219 D N 1.786 122.168 120.400 -0.030 0.000 2.342 219 D HA 0.028 4.668 4.640 -0.000 0.000 0.221 219 D C -0.452 175.836 176.300 -0.020 0.000 1.101 219 D CA 0.116 54.103 54.000 -0.022 0.000 0.837 219 D CB 0.231 41.021 40.800 -0.018 0.000 0.938 219 D HN 0.180 nan 8.370 nan 0.000 0.508 220 D N -0.029 120.357 120.400 -0.023 0.000 3.028 220 D HA -0.154 4.486 4.640 -0.000 0.000 0.207 220 D C -0.079 176.211 176.300 -0.016 0.000 1.100 220 D CA 0.545 54.533 54.000 -0.021 0.000 0.995 220 D CB -1.298 39.491 40.800 -0.018 0.000 1.108 220 D HN 0.293 nan 8.370 nan 0.000 0.421 221 N N 0.268 118.960 118.700 -0.014 0.000 2.441 221 N HA 0.149 4.889 4.740 -0.000 0.000 0.251 221 N C 0.325 175.831 175.510 -0.006 0.000 1.242 221 N CA 0.075 53.120 53.050 -0.008 0.000 0.898 221 N CB 0.885 39.367 38.487 -0.007 0.000 1.100 221 N HN -0.059 nan 8.380 nan 0.000 0.443 222 V N 2.097 122.013 119.914 0.004 0.000 2.498 222 V HA 0.088 4.208 4.120 -0.000 0.000 0.279 222 V C 1.222 177.324 176.094 0.013 0.000 1.048 222 V CA -0.185 62.122 62.300 0.013 0.000 0.967 222 V CB 1.547 33.388 31.823 0.031 0.000 0.988 222 V HN 0.473 nan 8.190 nan 0.000 0.473 223 V N 3.550 123.471 119.914 0.011 0.000 3.359 223 V HA 0.532 4.652 4.120 -0.000 0.000 0.245 223 V C 0.562 176.664 176.094 0.013 0.000 1.247 223 V CA 0.990 63.294 62.300 0.007 0.000 1.145 223 V CB 1.023 32.844 31.823 -0.004 0.000 0.906 223 V HN 0.896 nan 8.190 nan 0.000 0.464 224 A N 0.418 123.251 122.820 0.022 0.000 2.520 224 A HA 0.892 5.212 4.320 -0.000 0.000 0.298 224 A C -1.100 176.512 177.584 0.046 0.000 1.051 224 A CA -0.419 51.635 52.037 0.028 0.000 0.690 224 A CB 1.770 20.784 19.000 0.023 0.000 1.281 224 A HN 0.182 nan 8.150 nan 0.000 0.402 225 M N 0.917 120.548 119.600 0.052 0.000 2.501 225 M HA 0.601 5.081 4.480 -0.000 0.000 0.293 225 M C -0.968 175.366 176.300 0.057 0.000 1.192 225 M CA -0.604 54.741 55.300 0.075 0.000 0.886 225 M CB 2.611 35.280 32.600 0.115 0.000 1.710 225 M HN 0.678 nan 8.290 nan 0.000 0.457 226 Q N 2.486 122.328 119.800 0.070 0.000 2.269 226 Q HA 0.362 4.702 4.340 -0.000 0.000 0.263 226 Q C -1.633 174.414 176.000 0.077 0.000 0.983 226 Q CA -0.501 55.335 55.803 0.055 0.000 0.777 226 Q CB 1.891 30.660 28.738 0.050 0.000 1.273 226 Q HN 0.566 nan 8.270 nan 0.000 0.440 227 K N 2.281 122.713 120.400 0.053 0.000 2.234 227 K HA 0.663 4.982 4.320 -0.000 0.000 0.282 227 K C -1.019 175.630 176.600 0.083 0.000 1.039 227 K CA -0.129 56.206 56.287 0.080 0.000 0.928 227 K CB 0.780 33.275 32.500 -0.009 0.000 1.039 227 K HN 0.643 nan 8.250 nan 0.000 0.470 228 S N 1.471 117.272 115.700 0.169 0.000 2.541 228 S HA 0.795 5.265 4.470 -0.000 0.000 0.280 228 S C -0.974 173.769 174.600 0.238 0.000 1.112 228 S CA -0.117 58.170 58.200 0.146 0.000 0.925 228 S CB 1.787 65.051 63.200 0.106 0.000 1.067 228 S HN 1.089 nan 8.310 nan 0.000 0.479 229 G N 0.835 109.740 108.800 0.174 0.000 2.570 229 G HA2 0.272 4.232 3.960 -0.000 0.000 0.686 229 G HA3 0.272 4.232 3.960 -0.000 0.000 0.686 229 G C -0.137 174.904 174.900 0.235 0.000 1.257 229 G CA -0.553 44.671 45.100 0.205 0.000 0.846 229 G HN 1.106 nan 8.290 nan 0.000 0.627 230 G N 0.608 109.525 108.800 0.195 0.000 2.915 230 G HA2 0.754 4.714 3.960 -0.000 0.000 0.298 230 G HA3 0.754 4.714 3.960 -0.000 0.000 0.298 230 G C -0.124 174.918 174.900 0.237 0.000 0.837 230 G CA 0.659 45.845 45.100 0.143 0.000 1.752 230 G HN 1.853 nan 8.290 nan 0.000 0.526 231 Y N -0.359 119.947 120.300 0.011 0.000 2.705 231 Y HA 0.711 5.261 4.550 -0.000 0.000 0.332 231 Y C -1.299 174.606 175.900 0.009 0.000 1.221 231 Y CA -1.878 56.230 58.100 0.012 0.000 1.059 231 Y CB 1.278 39.750 38.460 0.019 0.000 1.298 231 Y HN 0.062 nan 8.280 nan 0.000 0.459 232 L N 3.209 124.430 121.223 -0.004 0.000 2.282 232 L HA 0.438 4.778 4.340 -0.000 0.000 0.288 232 L C -0.646 176.219 176.870 -0.009 0.000 1.033 232 L CA -0.806 53.967 54.840 -0.111 0.000 0.807 232 L CB 1.707 43.756 42.059 -0.016 0.000 1.209 232 L HN 0.620 nan 8.230 nan 0.000 0.423 233 L N 4.307 125.441 121.223 -0.148 0.000 2.261 233 L HA 0.230 4.570 4.340 -0.000 0.000 0.289 233 L C 0.156 177.066 176.870 0.066 0.000 1.059 233 L CA -0.279 54.592 54.840 0.052 0.000 0.816 233 L CB 0.947 42.983 42.059 -0.038 0.000 1.191 233 L HN 0.667 nan 8.230 nan 0.000 0.431 234 D N 4.092 124.568 120.400 0.125 0.000 2.450 234 D HA -0.118 4.521 4.640 -0.000 0.000 0.247 234 D C 0.858 177.235 176.300 0.127 0.000 1.162 234 D CA 0.239 54.299 54.000 0.100 0.000 0.879 234 D CB 1.203 42.062 40.800 0.098 0.000 1.163 234 D HN 0.725 nan 8.370 nan 0.000 0.472 235 E N 3.802 124.059 120.200 0.094 0.000 2.110 235 E HA -0.237 4.112 4.350 -0.000 0.000 0.193 235 E C 1.759 178.464 176.600 0.174 0.000 0.988 235 E CA 0.877 57.354 56.400 0.128 0.000 0.804 235 E CB 0.155 29.898 29.700 0.071 0.000 0.745 235 E HN 0.433 nan 8.360 nan 0.000 0.458 236 K N 1.208 121.679 120.400 0.118 0.000 2.057 236 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 236 K C 2.281 178.948 176.600 0.112 0.000 1.050 236 K CA 1.045 57.391 56.287 0.098 0.000 0.935 236 K CB -0.486 32.053 32.500 0.065 0.000 0.715 236 K HN 0.355 nan 8.250 nan 0.000 0.439 237 L N 0.634 121.938 121.223 0.135 0.000 2.046 237 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 237 L C 2.507 179.473 176.870 0.159 0.000 1.077 237 L CA 1.468 56.405 54.840 0.163 0.000 0.747 237 L CB -0.419 41.749 42.059 0.182 0.000 0.896 237 L HN 0.179 nan 8.230 nan 0.000 0.432 238 F N 1.291 121.278 119.950 0.062 0.000 2.095 238 F HA -0.293 4.234 4.527 -0.000 0.000 0.298 238 F C 2.112 177.920 175.800 0.014 0.000 1.104 238 F CA 2.090 60.112 58.000 0.036 0.000 1.232 238 F CB -0.409 38.609 39.000 0.030 0.000 0.987 238 F HN 0.204 nan 8.300 nan 0.000 0.475 239 D N 0.596 120.979 120.400 -0.029 0.000 2.116 239 D HA -0.217 4.423 4.640 -0.000 0.000 0.193 239 D C 2.145 178.343 176.300 -0.171 0.000 0.998 239 D CA 1.985 55.910 54.000 -0.124 0.000 0.836 239 D CB -0.556 40.257 40.800 0.022 0.000 0.951 239 D HN 0.544 nan 8.370 nan 0.000 0.449 240 E N 0.025 120.178 120.200 -0.077 0.000 2.077 240 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 240 E C 2.096 178.590 176.600 -0.177 0.000 0.989 240 E CA 0.369 56.738 56.400 -0.052 0.000 0.800 240 E CB -0.134 29.614 29.700 0.081 0.000 0.746 240 E HN 0.145 nan 8.360 nan 0.000 0.452 241 L N 1.439 122.491 121.223 -0.286 0.000 2.291 241 L HA -0.042 4.298 4.340 -0.000 0.000 0.214 241 L C 1.925 178.548 176.870 -0.411 0.000 1.120 241 L CA 1.073 55.626 54.840 -0.478 0.000 0.799 241 L CB -0.370 41.428 42.059 -0.435 0.000 0.925 241 L HN 0.161 nan 8.230 nan 0.000 0.446 242 L N -1.020 119.914 121.223 -0.482 0.000 2.005 242 L HA -0.201 4.138 4.340 -0.000 0.000 0.207 242 L C 2.034 178.764 176.870 -0.233 0.000 1.072 242 L CA 1.881 56.459 54.840 -0.437 0.000 0.744 242 L CB -0.417 41.302 42.059 -0.567 0.000 0.895 242 L HN 0.314 nan 8.230 nan 0.000 0.433 243 D N -0.577 119.711 120.400 -0.186 0.000 2.097 243 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 243 D C 2.276 178.523 176.300 -0.089 0.000 0.984 243 D CA 1.234 55.171 54.000 -0.106 0.000 0.826 243 D CB -0.235 40.522 40.800 -0.071 0.000 0.973 243 D HN 0.211 nan 8.370 nan 0.000 0.460 244 V N 1.340 121.185 119.914 -0.114 0.000 2.252 244 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 244 V C 2.597 178.649 176.094 -0.070 0.000 1.056 244 V CA 1.911 64.157 62.300 -0.089 0.000 1.022 244 V CB -0.661 31.063 31.823 -0.166 0.000 0.641 244 V HN 0.143 nan 8.190 nan 0.000 0.445 245 S N -0.317 115.315 115.700 -0.114 0.000 2.370 245 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 245 S C 1.850 176.437 174.600 -0.022 0.000 1.033 245 S CA 1.808 59.977 58.200 -0.050 0.000 1.011 245 S CB -0.402 62.755 63.200 -0.072 0.000 0.852 245 S HN 0.513 nan 8.310 nan 0.000 0.457 246 I N 1.611 122.154 120.570 -0.045 0.000 2.226 246 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 246 I C 2.380 178.486 176.117 -0.019 0.000 1.100 246 I CA 1.205 62.486 61.300 -0.031 0.000 1.374 246 I CB -0.453 37.524 38.000 -0.039 0.000 1.057 246 I HN 0.326 nan 8.210 nan 0.000 0.413 247 N N 0.371 119.063 118.700 -0.014 0.000 2.039 247 N HA -0.203 4.537 4.740 -0.000 0.000 0.193 247 N C 2.000 177.516 175.510 0.010 0.000 1.044 247 N CA 2.037 55.087 53.050 0.000 0.000 0.847 247 N CB -0.120 38.372 38.487 0.008 0.000 1.030 247 N HN 0.295 nan 8.380 nan 0.000 0.422 248 C N 0.162 119.482 119.300 0.033 0.000 2.403 248 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 248 C C 2.838 177.805 174.990 -0.038 0.000 1.248 248 C CA 0.907 59.955 59.018 0.051 0.000 1.762 248 C CB -1.637 26.218 27.740 0.191 0.000 2.014 248 C HN 0.629 nan 8.230 nan 0.000 0.486 249 A N 0.052 122.856 122.820 -0.027 0.000 1.930 249 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 249 A C 2.266 179.820 177.584 -0.051 0.000 1.175 249 A CA 1.135 53.138 52.037 -0.057 0.000 0.627 249 A CB -0.514 18.466 19.000 -0.033 0.000 0.815 249 A HN 0.646 nan 8.150 nan 0.000 0.443 250 R N -0.321 120.161 120.500 -0.031 0.000 2.091 250 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 250 R C 1.902 178.193 176.300 -0.016 0.000 1.136 250 R CA 1.518 57.605 56.100 -0.021 0.000 0.959 250 R CB -0.175 30.117 30.300 -0.013 0.000 0.856 250 R HN 0.303 nan 8.270 nan 0.000 0.437 251 K N 0.748 121.133 120.400 -0.025 0.000 2.057 251 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 251 K C 2.139 178.717 176.600 -0.035 0.000 1.050 251 K CA 1.015 57.288 56.287 -0.023 0.000 0.935 251 K CB -0.479 32.009 32.500 -0.020 0.000 0.715 251 K HN 0.223 nan 8.250 nan 0.000 0.439 252 L N 0.414 121.586 121.223 -0.085 0.000 2.046 252 L HA -0.091 4.248 4.340 -0.000 0.000 0.208 252 L C 2.757 179.703 176.870 0.127 0.000 1.077 252 L CA 1.105 55.900 54.840 -0.075 0.000 0.747 252 L CB -0.323 41.608 42.059 -0.213 0.000 0.896 252 L HN 0.167 nan 8.230 nan 0.000 0.432 253 R N 0.408 120.962 120.500 0.090 0.000 2.120 253 R HA -0.199 4.141 4.340 -0.000 0.000 0.234 253 R C 2.067 178.499 176.300 0.219 0.000 1.123 253 R CA 1.424 57.597 56.100 0.122 0.000 0.975 253 R CB -0.030 30.254 30.300 -0.026 0.000 0.866 253 R HN 0.385 nan 8.270 nan 0.000 0.446 254 E N 0.127 120.395 120.200 0.113 0.000 2.153 254 E HA -0.170 4.179 4.350 -0.000 0.000 0.194 254 E C 1.469 178.120 176.600 0.085 0.000 0.988 254 E CA 1.098 57.547 56.400 0.081 0.000 0.811 254 E CB 0.138 29.857 29.700 0.031 0.000 0.746 254 E HN 0.282 nan 8.360 nan 0.000 0.466 255 K N -0.150 120.288 120.400 0.064 0.000 2.515 255 K HA -0.093 4.227 4.320 -0.000 0.000 0.196 255 K C 1.027 177.522 176.600 -0.175 0.000 1.038 255 K CA 0.599 56.837 56.287 -0.082 0.000 0.967 255 K CB 0.032 32.426 32.500 -0.177 0.000 0.780 255 K HN 0.182 nan 8.250 nan 0.000 0.483 256 F N 0.951 120.881 119.950 -0.033 0.000 2.754 256 F HA 0.064 4.591 4.527 -0.000 0.000 0.297 256 F C 1.973 177.762 175.800 -0.019 0.000 1.122 256 F CA 0.286 58.271 58.000 -0.025 0.000 1.400 256 F CB 0.209 39.193 39.000 -0.026 0.000 1.117 256 F HN -0.139 nan 8.300 nan 0.000 0.587 257 K N 0.223 120.696 120.400 0.122 0.000 2.057 257 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 257 K C 1.401 178.016 176.600 0.026 0.000 1.050 257 K CA 1.704 58.029 56.287 0.063 0.000 0.935 257 K CB -0.023 32.503 32.500 0.043 0.000 0.715 257 K HN 0.134 nan 8.250 nan 0.000 0.439 258 E N -0.709 119.489 120.200 -0.004 0.000 4.252 258 E HA -0.194 4.156 4.350 -0.000 0.000 0.153 258 E C 0.258 176.847 176.600 -0.019 0.000 0.999 258 E CA 1.504 57.888 56.400 -0.027 0.000 2.672 258 E CB -1.545 28.142 29.700 -0.021 0.000 1.576 258 E HN 0.232 nan 8.360 nan 0.000 0.598 259 I N 0.000 120.566 120.570 -0.007 0.000 2.984 259 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 259 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 259 I CB 0.000 38.000 38.000 0.000 0.000 1.214 259 I HN 0.000 nan 8.210 nan 0.000 0.494