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 2r0q_1_E DATA FIRST_RESID 1 DATA SEQUENCE MIIGYARVSS LDQNLERQLE NLKTFGAEKI FTEKXXXXXX XNRPILQKAL DATA SEQUENCE NFVRMGDRFI VESIDRLGRN YNEVIHTVNY LKDKEVQLMI TSLPMMNEVI DATA SEQUENCE GNPLLDKFMK DLIIQILAMV SEQERNESKR RQAQGIQVAK EKGVYKGRPL DATA SEQUENCE LYSPNAKDPQ KRVIYHRVVE MLEEGQAISK IAKEVNITRQ TVYRIKHDNG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.383 176.300 0.139 0.000 1.140 1 M CA 0.000 55.364 55.300 0.107 0.000 0.988 1 M CB 0.000 32.684 32.600 0.139 0.000 1.302 2 I N 5.699 126.346 120.570 0.128 0.000 2.533 2 I HA 0.258 4.428 4.170 0.001 0.000 0.284 2 I C -0.498 175.717 176.117 0.162 0.000 1.109 2 I CA 0.181 61.559 61.300 0.130 0.000 1.412 2 I CB 0.436 38.498 38.000 0.104 0.000 1.396 2 I HN 0.557 nan 8.210 nan 0.000 0.543 3 I N 5.380 126.050 120.570 0.168 0.000 2.498 3 I HA 0.485 4.655 4.170 0.001 0.000 0.290 3 I C 0.495 176.608 176.117 -0.006 0.000 1.032 3 I CA -0.365 61.047 61.300 0.186 0.000 1.073 3 I CB 2.017 40.219 38.000 0.338 0.000 1.251 3 I HN 0.594 nan 8.210 nan 0.000 0.426 4 G N 3.842 112.654 108.800 0.021 0.000 2.552 4 G HA2 0.611 4.571 3.960 0.001 0.000 0.324 4 G HA3 0.611 4.571 3.960 0.001 0.000 0.324 4 G C -2.061 172.813 174.900 -0.044 0.000 1.217 4 G CA -0.367 44.672 45.100 -0.102 0.000 0.989 4 G HN 0.521 nan 8.290 nan 0.000 0.490 5 Y N -0.273 119.875 120.300 -0.254 0.000 2.399 5 Y HA 0.605 5.155 4.550 0.000 0.000 0.327 5 Y C -0.561 175.297 175.900 -0.070 0.000 1.111 5 Y CA -0.809 57.217 58.100 -0.125 0.000 1.047 5 Y CB 1.211 39.546 38.460 -0.207 0.000 1.259 5 Y HN 0.881 nan 8.280 nan 0.000 0.434 6 A N 6.013 128.474 122.820 -0.599 0.000 2.386 6 A HA 0.975 5.295 4.320 0.001 0.000 0.308 6 A C -1.367 175.814 177.584 -0.672 0.000 1.128 6 A CA -1.066 50.682 52.037 -0.483 0.000 0.789 6 A CB 1.952 20.816 19.000 -0.226 0.000 1.325 6 A HN 0.815 nan 8.150 nan 0.000 0.437 7 R N 0.713 120.992 120.500 -0.368 0.000 2.725 7 R HA 0.404 4.745 4.340 0.001 0.000 0.276 7 R C -1.515 174.723 176.300 -0.103 0.000 1.189 7 R CA -0.483 55.476 56.100 -0.236 0.000 1.083 7 R CB 1.009 31.196 30.300 -0.187 0.000 1.262 7 R HN 1.025 nan 8.270 nan 0.000 0.415 8 V N 2.002 121.872 119.914 -0.073 0.000 2.485 8 V HA 0.207 4.328 4.120 0.001 0.000 0.287 8 V C 0.654 176.737 176.094 -0.019 0.000 1.022 8 V CA -0.256 62.020 62.300 -0.040 0.000 1.067 8 V CB 1.108 32.912 31.823 -0.032 0.000 0.967 8 V HN 0.687 nan 8.190 nan 0.000 0.479 9 S N 3.650 119.344 115.700 -0.010 0.000 2.564 9 S HA 0.176 4.647 4.470 0.001 0.000 0.278 9 S C 1.451 176.051 174.600 0.000 0.000 1.333 9 S CA 0.132 58.333 58.200 0.002 0.000 1.048 9 S CB 1.090 64.294 63.200 0.006 0.000 0.900 9 S HN 0.938 nan 8.310 nan 0.000 0.505 10 S N 3.519 119.221 115.700 0.004 0.000 2.419 10 S HA -0.108 4.363 4.470 0.001 0.000 0.235 10 S C 1.490 176.091 174.600 0.002 0.000 1.019 10 S CA 0.928 59.129 58.200 0.002 0.000 0.982 10 S CB -0.329 62.874 63.200 0.004 0.000 0.789 10 S HN 0.700 nan 8.310 nan 0.000 0.490 11 L N 1.415 122.640 121.223 0.004 0.000 2.307 11 L HA 0.237 4.577 4.340 0.001 0.000 0.211 11 L C 0.314 177.186 176.870 0.003 0.000 1.099 11 L CA 1.202 56.044 54.840 0.004 0.000 0.816 11 L CB 0.048 42.111 42.059 0.007 0.000 0.952 11 L HN 0.039 nan 8.230 nan 0.000 0.455 12 D N 0.183 120.583 120.400 0.002 0.000 2.551 12 D HA 0.144 4.785 4.640 0.001 0.000 0.294 12 D C -0.639 175.658 176.300 -0.005 0.000 1.201 12 D CA -0.209 53.791 54.000 -0.001 0.000 0.941 12 D CB 0.163 40.964 40.800 0.000 0.000 0.995 12 D HN 0.240 nan 8.370 nan 0.000 0.502 13 Q N 1.834 121.631 119.800 -0.005 0.000 2.389 13 Q HA 0.265 4.605 4.340 0.001 0.000 0.244 13 Q C 0.221 176.216 176.000 -0.009 0.000 1.056 13 Q CA -0.270 55.528 55.803 -0.008 0.000 0.908 13 Q CB 1.043 29.777 28.738 -0.007 0.000 1.273 13 Q HN 0.375 nan 8.270 nan 0.000 0.471 14 N N 2.687 121.380 118.700 -0.012 0.000 2.011 14 N HA -0.064 4.676 4.740 0.001 0.000 0.254 14 N C 0.873 176.374 175.510 -0.016 0.000 1.205 14 N CA 0.387 53.430 53.050 -0.011 0.000 0.783 14 N CB 0.331 38.814 38.487 -0.007 0.000 1.472 14 N HN 0.490 nan 8.380 nan 0.000 0.524 15 L N 2.143 123.352 121.223 -0.023 0.000 3.727 15 L HA -0.441 3.899 4.340 0.001 0.000 0.053 15 L C 1.461 178.316 176.870 -0.025 0.000 4.196 15 L CA 3.292 58.114 54.840 -0.031 0.000 0.843 15 L CB -1.730 40.310 42.059 -0.032 0.000 3.418 15 L HN 0.324 nan 8.230 nan 0.000 0.804 16 E N -0.780 119.408 120.200 -0.020 0.000 2.181 16 E HA -0.395 3.955 4.350 0.001 0.000 0.225 16 E C 2.044 178.640 176.600 -0.008 0.000 1.073 16 E CA 2.482 58.874 56.400 -0.014 0.000 0.916 16 E CB -0.339 29.354 29.700 -0.011 0.000 0.793 16 E HN 0.605 nan 8.360 nan 0.000 0.472 17 R N 0.927 121.424 120.500 -0.004 0.000 2.094 17 R HA -0.269 4.072 4.340 0.001 0.000 0.239 17 R C 2.472 178.777 176.300 0.008 0.000 1.137 17 R CA 2.221 58.323 56.100 0.004 0.000 0.943 17 R CB -0.312 29.991 30.300 0.006 0.000 0.850 17 R HN 0.209 nan 8.270 nan 0.000 0.433 18 Q N 0.418 120.216 119.800 -0.003 0.000 2.062 18 Q HA -0.236 4.104 4.340 0.001 0.000 0.209 18 Q C 2.244 178.240 176.000 -0.006 0.000 0.996 18 Q CA 2.486 58.283 55.803 -0.010 0.000 0.859 18 Q CB -0.236 28.482 28.738 -0.033 0.000 0.920 18 Q HN 0.490 nan 8.270 nan 0.000 0.415 19 L N 0.345 121.560 121.223 -0.015 0.000 1.944 19 L HA -0.279 4.061 4.340 0.001 0.000 0.218 19 L C 2.557 179.435 176.870 0.015 0.000 1.075 19 L CA 1.977 56.811 54.840 -0.010 0.000 0.767 19 L CB -0.701 41.348 42.059 -0.016 0.000 0.890 19 L HN 0.363 nan 8.230 nan 0.000 0.434 20 E N -0.017 120.193 120.200 0.016 0.000 2.086 20 E HA -0.343 4.008 4.350 0.001 0.000 0.205 20 E C 1.934 178.569 176.600 0.058 0.000 1.027 20 E CA 1.997 58.413 56.400 0.027 0.000 0.830 20 E CB -0.362 29.349 29.700 0.018 0.000 0.751 20 E HN 0.482 nan 8.360 nan 0.000 0.456 21 N N 0.409 119.152 118.700 0.072 0.000 2.027 21 N HA -0.252 4.488 4.740 0.001 0.000 0.200 21 N C 2.103 177.742 175.510 0.216 0.000 1.042 21 N CA 1.491 54.627 53.050 0.143 0.000 0.871 21 N CB -0.186 38.363 38.487 0.104 0.000 1.063 21 N HN 0.073 nan 8.380 nan 0.000 0.438 22 L N 0.857 122.152 121.223 0.121 0.000 1.978 22 L HA -0.257 4.083 4.340 0.001 0.000 0.218 22 L C 2.610 179.578 176.870 0.162 0.000 1.075 22 L CA 1.767 56.674 54.840 0.112 0.000 0.767 22 L CB -0.578 41.498 42.059 0.028 0.000 0.890 22 L HN 0.298 nan 8.230 nan 0.000 0.434 23 K N -0.624 119.835 120.400 0.099 0.000 2.113 23 K HA -0.170 4.150 4.320 0.001 0.000 0.208 23 K C 1.873 178.518 176.600 0.075 0.000 1.047 23 K CA 1.875 58.207 56.287 0.076 0.000 0.928 23 K CB -0.358 32.165 32.500 0.039 0.000 0.716 23 K HN 0.384 nan 8.250 nan 0.000 0.446 24 T N 0.352 114.954 114.554 0.080 0.000 2.946 24 T HA -0.118 4.232 4.350 0.001 0.000 0.271 24 T C 0.987 175.579 174.700 -0.179 0.000 1.104 24 T CA 1.073 63.148 62.100 -0.042 0.000 1.114 24 T CB -0.139 68.697 68.868 -0.054 0.000 0.867 24 T HN 0.127 nan 8.240 nan 0.000 0.513 25 F N -0.119 119.833 119.950 0.003 0.000 2.682 25 F HA 0.464 4.991 4.527 0.000 0.000 0.308 25 F C 1.814 177.621 175.800 0.011 0.000 1.093 25 F CA -0.136 57.868 58.000 0.007 0.000 1.244 25 F CB 0.712 39.715 39.000 0.006 0.000 1.052 25 F HN 0.239 nan 8.300 nan 0.000 0.573 26 G N 0.059 108.945 108.800 0.143 0.000 2.255 26 G HA2 -0.092 3.868 3.960 0.001 0.000 0.196 26 G HA3 -0.092 3.868 3.960 0.001 0.000 0.196 26 G C 0.442 175.397 174.900 0.092 0.000 0.998 26 G CA -0.448 44.711 45.100 0.097 0.000 0.656 26 G HN 0.487 nan 8.290 nan 0.000 0.490 27 A N 0.560 123.440 122.820 0.101 0.000 2.558 27 A HA 0.408 4.728 4.320 0.001 0.000 0.262 27 A C 1.136 178.764 177.584 0.072 0.000 1.049 27 A CA 1.715 53.800 52.037 0.081 0.000 0.804 27 A CB -0.071 18.967 19.000 0.064 0.000 0.957 27 A HN 0.626 nan 8.150 nan 0.000 0.520 28 E N 1.795 122.046 120.200 0.086 0.000 2.057 28 E HA 0.007 4.358 4.350 0.001 0.000 0.190 28 E C 0.833 177.470 176.600 0.062 0.000 0.969 28 E CA 0.782 57.227 56.400 0.074 0.000 0.812 28 E CB 0.138 29.893 29.700 0.092 0.000 0.777 28 E HN 0.715 nan 8.360 nan 0.000 0.455 29 K N 0.976 121.433 120.400 0.094 0.000 2.207 29 K HA 0.456 4.776 4.320 0.001 0.000 0.255 29 K C -1.310 175.349 176.600 0.098 0.000 0.941 29 K CA -0.293 56.021 56.287 0.045 0.000 0.825 29 K CB 1.022 33.541 32.500 0.032 0.000 1.119 29 K HN -0.066 nan 8.250 nan 0.000 0.430 30 I N 4.609 125.186 120.570 0.011 0.000 2.478 30 I HA 0.300 4.470 4.170 0.001 0.000 0.287 30 I C -0.998 175.153 176.117 0.056 0.000 1.042 30 I CA -0.871 60.489 61.300 0.100 0.000 1.067 30 I CB 1.131 39.148 38.000 0.027 0.000 1.233 30 I HN 0.466 nan 8.210 nan 0.000 0.431 31 F N 3.270 123.224 119.950 0.006 0.000 2.379 31 F HA 0.558 5.086 4.527 0.001 0.000 0.332 31 F C 0.687 176.466 175.800 -0.035 0.000 1.096 31 F CA -0.546 57.477 58.000 0.039 0.000 1.105 31 F CB 1.545 40.657 39.000 0.186 0.000 1.189 31 F HN 0.251 nan 8.300 nan 0.000 0.515 32 T N 1.199 115.813 114.554 0.100 0.000 2.881 32 T HA 0.327 4.677 4.350 0.001 0.000 0.290 32 T C -0.980 173.715 174.700 -0.008 0.000 1.000 32 T CA -0.728 61.340 62.100 -0.052 0.000 0.978 32 T CB 1.810 70.640 68.868 -0.063 0.000 0.997 32 T HN 0.324 nan 8.240 nan 0.000 0.443 33 E N 2.396 122.543 120.200 -0.090 0.000 2.227 33 E HA 0.371 4.721 4.350 0.001 0.000 0.282 33 E C -0.209 176.387 176.600 -0.006 0.000 1.015 33 E CA -0.372 56.039 56.400 0.019 0.000 0.823 33 E CB 0.627 30.355 29.700 0.047 0.000 1.081 33 E HN 0.402 nan 8.360 nan 0.000 0.396 43 R N 0.942 121.476 120.500 0.057 0.000 3.059 43 R HA -0.112 4.228 4.340 0.001 0.000 0.251 43 R C -2.085 174.263 176.300 0.080 0.000 0.886 43 R CA 0.619 56.776 56.100 0.095 0.000 0.634 43 R CB -1.076 29.289 30.300 0.109 0.000 1.282 43 R HN 0.356 nan 8.270 nan 0.000 0.487 44 P HA -0.111 nan 4.420 nan 0.000 0.217 44 P C 1.482 178.847 177.300 0.107 0.000 1.154 44 P CA 0.615 63.757 63.100 0.069 0.000 0.841 44 P CB 0.066 31.803 31.700 0.061 0.000 0.790 45 I N 0.131 120.803 120.570 0.170 0.000 2.118 45 I HA -0.236 3.935 4.170 0.001 0.000 0.241 45 I C 2.584 178.848 176.117 0.245 0.000 1.070 45 I CA 1.221 62.678 61.300 0.262 0.000 1.327 45 I CB -1.719 36.483 38.000 0.337 0.000 1.034 45 I HN -0.037 nan 8.210 nan 0.000 0.405 46 L N 1.115 122.469 121.223 0.217 0.000 1.976 46 L HA -0.307 4.034 4.340 0.001 0.000 0.223 46 L C 2.570 179.349 176.870 -0.152 0.000 1.081 46 L CA 2.090 56.827 54.840 -0.172 0.000 0.784 46 L CB -1.159 40.719 42.059 -0.302 0.000 0.896 46 L HN 0.313 nan 8.230 nan 0.000 0.438 47 Q N -0.667 119.083 119.800 -0.083 0.000 2.112 47 Q HA -0.301 4.039 4.340 0.001 0.000 0.206 47 Q C 2.332 178.304 176.000 -0.047 0.000 0.987 47 Q CA 2.411 58.156 55.803 -0.097 0.000 0.858 47 Q CB -0.323 28.376 28.738 -0.065 0.000 0.905 47 Q HN 0.567 nan 8.270 nan 0.000 0.420 48 K N 0.301 120.722 120.400 0.036 0.000 2.009 48 K HA -0.220 4.100 4.320 0.001 0.000 0.210 48 K C 2.071 178.705 176.600 0.058 0.000 1.049 48 K CA 1.363 57.722 56.287 0.119 0.000 0.929 48 K CB -0.246 32.397 32.500 0.239 0.000 0.714 48 K HN 0.214 nan 8.250 nan 0.000 0.440 49 A N 1.426 124.121 122.820 -0.209 0.000 1.883 49 A HA -0.173 4.147 4.320 0.001 0.000 0.217 49 A C 2.166 179.604 177.584 -0.243 0.000 1.186 49 A CA 1.704 53.248 52.037 -0.823 0.000 0.624 49 A CB -0.815 17.634 19.000 -0.920 0.000 0.822 49 A HN 0.368 nan 8.150 nan 0.000 0.444 50 L N -0.202 120.909 121.223 -0.187 0.000 2.079 50 L HA -0.229 4.111 4.340 0.001 0.000 0.210 50 L C 2.181 179.109 176.870 0.097 0.000 1.081 50 L CA 1.330 56.092 54.840 -0.131 0.000 0.752 50 L CB -0.717 41.257 42.059 -0.143 0.000 0.896 50 L HN 0.446 nan 8.230 nan 0.000 0.433 51 N N -0.414 118.346 118.700 0.099 0.000 2.331 51 N HA -0.158 4.583 4.740 0.001 0.000 0.180 51 N C 1.751 177.354 175.510 0.155 0.000 1.019 51 N CA 1.030 54.170 53.050 0.151 0.000 0.881 51 N CB -0.083 38.476 38.487 0.120 0.000 0.972 51 N HN 0.246 nan 8.380 nan 0.000 0.435 52 F N 2.799 122.774 119.950 0.042 0.000 2.128 52 F HA -0.064 4.464 4.527 0.000 0.000 0.295 52 F C 1.353 177.194 175.800 0.067 0.000 1.100 52 F CA 0.260 58.319 58.000 0.099 0.000 1.260 52 F CB -0.439 38.692 39.000 0.217 0.000 1.009 52 F HN -0.260 nan 8.300 nan 0.000 0.476 53 V N 1.028 120.948 119.914 0.011 0.000 3.432 53 V HA 0.299 4.419 4.120 0.001 0.000 0.304 53 V C -0.087 175.902 176.094 -0.175 0.000 1.107 53 V CA -0.430 61.819 62.300 -0.085 0.000 1.153 53 V CB 0.627 32.458 31.823 0.012 0.000 1.072 53 V HN 0.562 nan 8.190 nan 0.000 0.485 54 R N 2.150 122.553 120.500 -0.162 0.000 2.756 54 R HA 0.462 4.802 4.340 0.001 0.000 0.273 54 R C -0.549 175.675 176.300 -0.126 0.000 1.030 54 R CA -1.041 54.960 56.100 -0.164 0.000 0.887 54 R CB 1.285 31.483 30.300 -0.170 0.000 1.274 54 R HN 0.770 nan 8.270 nan 0.000 0.461 55 M N 1.419 120.948 119.600 -0.118 0.000 2.338 55 M HA 0.084 4.564 4.480 0.001 0.000 0.360 55 M C 0.520 176.784 176.300 -0.060 0.000 1.547 55 M CA 2.804 58.051 55.300 -0.088 0.000 1.001 55 M CB -0.113 32.440 32.600 -0.079 0.000 2.008 55 M HN 1.008 nan 8.290 nan 0.000 0.464 56 G N 3.611 112.386 108.800 -0.042 0.000 2.339 56 G HA2 -0.191 3.770 3.960 0.001 0.000 0.209 56 G HA3 -0.191 3.770 3.960 0.001 0.000 0.209 56 G C -0.278 174.623 174.900 0.001 0.000 1.015 56 G CA -0.020 45.069 45.100 -0.019 0.000 0.635 56 G HN 0.670 nan 8.290 nan 0.000 0.499 57 D N 0.460 120.859 120.400 -0.000 0.000 2.377 57 D HA 0.514 5.154 4.640 0.001 0.000 0.245 57 D C 0.575 176.916 176.300 0.068 0.000 1.196 57 D CA 0.031 54.056 54.000 0.042 0.000 0.962 57 D CB 0.957 41.789 40.800 0.053 0.000 1.127 57 D HN 0.491 nan 8.370 nan 0.000 0.471 58 R N 0.513 121.078 120.500 0.109 0.000 2.480 58 R HA 0.297 4.638 4.340 0.001 0.000 0.306 58 R C -1.593 174.823 176.300 0.195 0.000 0.958 58 R CA -0.658 55.518 56.100 0.127 0.000 0.861 58 R CB 0.679 31.038 30.300 0.098 0.000 1.171 58 R HN 0.279 nan 8.270 nan 0.000 0.445 59 F N 6.694 126.659 119.950 0.025 0.000 2.371 59 F HA 0.452 4.979 4.527 0.000 0.000 0.363 59 F C -0.681 175.137 175.800 0.030 0.000 1.122 59 F CA -0.601 57.416 58.000 0.027 0.000 1.129 59 F CB 0.606 39.601 39.000 -0.009 0.000 1.173 59 F HN 0.367 nan 8.300 nan 0.000 0.489 60 I N 7.272 127.653 120.570 -0.314 0.000 2.412 60 I HA 0.575 4.746 4.170 0.001 0.000 0.296 60 I C -0.691 175.225 176.117 -0.335 0.000 0.987 60 I CA -1.056 60.104 61.300 -0.234 0.000 1.180 60 I CB 1.715 39.642 38.000 -0.122 0.000 1.340 60 I HN 0.453 nan 8.210 nan 0.000 0.455 61 V N 2.005 121.803 119.914 -0.194 0.000 3.147 61 V HA 0.416 4.536 4.120 0.001 0.000 0.306 61 V C 0.286 176.314 176.094 -0.110 0.000 1.209 61 V CA -0.576 61.656 62.300 -0.112 0.000 1.023 61 V CB 2.013 33.848 31.823 0.019 0.000 1.059 61 V HN 0.890 nan 8.190 nan 0.000 0.435 62 E N 1.359 121.515 120.200 -0.073 0.000 2.072 62 E HA 0.097 4.447 4.350 0.001 0.000 0.190 62 E C 0.823 177.392 176.600 -0.052 0.000 0.982 62 E CA 1.273 57.623 56.400 -0.085 0.000 0.803 62 E CB 0.242 29.912 29.700 -0.051 0.000 0.755 62 E HN 0.914 nan 8.360 nan 0.000 0.453 63 S N -1.198 114.501 115.700 -0.003 0.000 2.541 63 S HA 0.231 4.701 4.470 0.001 0.000 0.271 63 S C 0.896 175.525 174.600 0.047 0.000 1.133 63 S CA -0.969 57.239 58.200 0.015 0.000 0.876 63 S CB 0.832 64.042 63.200 0.017 0.000 1.105 63 S HN 0.187 nan 8.310 nan 0.000 0.470 64 I N 3.035 123.631 120.570 0.045 0.000 2.130 64 I HA -0.306 3.865 4.170 0.001 0.000 0.241 64 I C 2.104 178.267 176.117 0.077 0.000 1.023 64 I CA 2.823 64.159 61.300 0.060 0.000 1.293 64 I CB -1.660 36.370 38.000 0.051 0.000 1.001 64 I HN 0.950 nan 8.210 nan 0.000 0.407 65 D N 0.627 121.070 120.400 0.071 0.000 2.315 65 D HA -0.227 4.414 4.640 0.001 0.000 0.211 65 D C 1.804 178.165 176.300 0.102 0.000 0.977 65 D CA 0.946 54.992 54.000 0.078 0.000 0.894 65 D CB -0.414 40.424 40.800 0.063 0.000 0.910 65 D HN 0.304 nan 8.370 nan 0.000 0.490 66 R N -0.117 120.460 120.500 0.129 0.000 2.307 66 R HA 0.155 4.496 4.340 0.001 0.000 0.199 66 R C 1.529 177.967 176.300 0.230 0.000 1.000 66 R CA 0.190 56.422 56.100 0.219 0.000 1.023 66 R CB -0.296 30.156 30.300 0.253 0.000 0.908 66 R HN 0.397 nan 8.270 nan 0.000 0.473 67 L N -0.638 120.668 121.223 0.139 0.000 2.592 67 L HA 0.239 4.579 4.340 0.001 0.000 0.227 67 L C 0.814 177.711 176.870 0.046 0.000 1.127 67 L CA -0.044 54.844 54.840 0.080 0.000 0.884 67 L CB 0.372 42.480 42.059 0.081 0.000 1.065 67 L HN 0.103 nan 8.230 nan 0.000 0.457 68 G N -0.336 108.504 108.800 0.067 0.000 2.442 68 G HA2 0.205 4.166 3.960 0.001 0.000 0.296 68 G HA3 0.205 4.166 3.960 0.001 0.000 0.296 68 G C 0.044 174.970 174.900 0.043 0.000 1.564 68 G CA -0.745 44.383 45.100 0.046 0.000 0.828 68 G HN 0.098 nan 8.290 nan 0.000 0.571 69 R N -0.469 120.043 120.500 0.019 0.000 2.235 69 R HA 0.106 4.446 4.340 0.001 0.000 0.213 69 R C 0.607 176.890 176.300 -0.028 0.000 1.059 69 R CA 1.165 57.267 56.100 0.004 0.000 0.997 69 R CB -0.183 30.114 30.300 -0.006 0.000 0.884 69 R HN 0.562 nan 8.270 nan 0.000 0.462 70 N N -1.331 117.340 118.700 -0.047 0.000 2.494 70 N HA 0.023 4.763 4.740 0.001 0.000 0.270 70 N C 0.382 175.866 175.510 -0.043 0.000 1.285 70 N CA -0.940 52.033 53.050 -0.128 0.000 0.812 70 N CB 0.577 38.906 38.487 -0.264 0.000 1.557 70 N HN -0.038 nan 8.380 nan 0.000 0.487 71 Y N 0.282 120.587 120.300 0.009 0.000 2.040 71 Y HA -0.123 4.427 4.550 0.001 0.000 0.275 71 Y C 1.739 177.645 175.900 0.009 0.000 1.171 71 Y CA 1.763 59.869 58.100 0.009 0.000 1.123 71 Y CB -1.575 36.888 38.460 0.005 0.000 0.963 71 Y HN 0.629 nan 8.280 nan 0.000 0.493 72 N N 0.343 119.266 118.700 0.372 0.000 2.089 72 N HA -0.293 4.448 4.740 0.001 0.000 0.198 72 N C 1.916 177.493 175.510 0.112 0.000 1.017 72 N CA 2.265 55.449 53.050 0.224 0.000 0.880 72 N CB -0.397 38.130 38.487 0.066 0.000 1.042 72 N HN 0.689 nan 8.380 nan 0.000 0.446 73 E N -0.253 119.977 120.200 0.050 0.000 2.077 73 E HA -0.155 4.195 4.350 0.001 0.000 0.193 73 E C 1.829 178.487 176.600 0.096 0.000 0.989 73 E CA 1.031 57.461 56.400 0.051 0.000 0.800 73 E CB 0.044 29.749 29.700 0.009 0.000 0.746 73 E HN 0.131 nan 8.360 nan 0.000 0.452 74 V N 1.094 121.063 119.914 0.092 0.000 2.282 74 V HA -0.321 3.799 4.120 0.001 0.000 0.249 74 V C 2.272 178.413 176.094 0.079 0.000 1.057 74 V CA 1.762 64.112 62.300 0.082 0.000 1.032 74 V CB -0.457 31.423 31.823 0.094 0.000 0.645 74 V HN 0.282 nan 8.190 nan 0.000 0.447 75 I N -0.468 120.162 120.570 0.100 0.000 2.087 75 I HA -0.304 3.866 4.170 0.001 0.000 0.240 75 I C 2.379 178.556 176.117 0.099 0.000 1.054 75 I CA 2.229 63.579 61.300 0.084 0.000 1.311 75 I CB -0.893 37.163 38.000 0.094 0.000 1.024 75 I HN 0.382 nan 8.210 nan 0.000 0.402 76 H N 0.505 119.580 119.070 0.007 0.000 2.265 76 H HA -0.192 4.364 4.556 0.001 0.000 0.293 76 H C 2.310 177.635 175.328 -0.005 0.000 1.089 76 H CA 2.509 58.552 56.048 -0.009 0.000 1.244 76 H CB -0.599 29.141 29.762 -0.036 0.000 1.355 76 H HN 0.302 nan 8.280 nan 0.000 0.485 77 T N -0.026 114.538 114.554 0.016 0.000 2.570 77 T HA -0.220 4.130 4.350 0.001 0.000 0.266 77 T C 2.304 176.971 174.700 -0.055 0.000 1.071 77 T CA 2.237 64.300 62.100 -0.062 0.000 1.172 77 T CB -0.878 67.964 68.868 -0.044 0.000 0.864 77 T HN 0.165 nan 8.240 nan 0.000 0.421 78 V N 2.585 122.483 119.914 -0.027 0.000 2.252 78 V HA -0.263 3.857 4.120 0.001 0.000 0.249 78 V C 2.584 178.650 176.094 -0.047 0.000 1.056 78 V CA 1.780 64.061 62.300 -0.032 0.000 1.022 78 V CB -0.770 31.048 31.823 -0.009 0.000 0.641 78 V HN 0.469 nan 8.190 nan 0.000 0.445 79 N N -0.779 117.899 118.700 -0.036 0.000 2.037 79 N HA -0.253 4.487 4.740 0.001 0.000 0.196 79 N C 1.810 177.286 175.510 -0.057 0.000 1.034 79 N CA 2.261 55.285 53.050 -0.043 0.000 0.861 79 N CB -0.498 37.971 38.487 -0.029 0.000 1.039 79 N HN 0.596 nan 8.380 nan 0.000 0.427 80 Y N 2.004 122.154 120.300 -0.251 0.000 2.014 80 Y HA -0.222 4.328 4.550 0.000 0.000 0.272 80 Y C 2.486 178.262 175.900 -0.208 0.000 1.164 80 Y CA 1.603 59.542 58.100 -0.269 0.000 1.114 80 Y CB -0.881 37.371 38.460 -0.346 0.000 0.961 80 Y HN 0.034 nan 8.280 nan 0.000 0.489 81 L N 0.359 121.436 121.223 -0.243 0.000 2.043 81 L HA -0.314 4.026 4.340 0.001 0.000 0.212 81 L C 2.658 179.389 176.870 -0.232 0.000 1.075 81 L CA 2.179 56.834 54.840 -0.308 0.000 0.752 81 L CB -0.767 41.162 42.059 -0.217 0.000 0.891 81 L HN 0.220 nan 8.230 nan 0.000 0.432 82 K N 0.528 120.836 120.400 -0.153 0.000 2.063 82 K HA -0.237 4.083 4.320 0.001 0.000 0.208 82 K C 1.469 177.993 176.600 -0.127 0.000 1.048 82 K CA 2.340 58.561 56.287 -0.109 0.000 0.928 82 K CB -0.100 32.356 32.500 -0.073 0.000 0.713 82 K HN 0.358 nan 8.250 nan 0.000 0.442 83 D N 0.071 120.375 120.400 -0.161 0.000 2.137 83 D HA -0.098 4.542 4.640 0.001 0.000 0.202 83 D C 1.583 177.762 176.300 -0.200 0.000 0.970 83 D CA 1.024 54.932 54.000 -0.153 0.000 0.837 83 D CB 0.058 40.780 40.800 -0.129 0.000 0.981 83 D HN 0.138 nan 8.370 nan 0.000 0.475 84 K N 0.865 121.067 120.400 -0.330 0.000 2.555 84 K HA -0.055 4.266 4.320 0.001 0.000 0.193 84 K C -0.485 175.983 176.600 -0.220 0.000 1.032 84 K CA 0.327 56.415 56.287 -0.331 0.000 1.004 84 K CB 0.032 32.203 32.500 -0.548 0.000 0.804 84 K HN 0.029 nan 8.250 nan 0.000 0.496 85 E N -0.483 119.611 120.200 -0.178 0.000 2.271 85 E HA -0.180 4.170 4.350 0.001 0.000 0.223 85 E C -1.203 175.336 176.600 -0.102 0.000 1.223 85 E CA 0.260 56.591 56.400 -0.115 0.000 0.704 85 E CB -1.769 27.879 29.700 -0.086 0.000 1.194 85 E HN 0.017 nan 8.360 nan 0.000 0.375 86 V N 1.463 121.304 119.914 -0.122 0.000 2.398 86 V HA 0.106 4.226 4.120 0.001 0.000 0.286 86 V C 0.736 176.813 176.094 -0.027 0.000 1.026 86 V CA -0.459 61.793 62.300 -0.080 0.000 0.868 86 V CB 1.714 33.463 31.823 -0.124 0.000 0.982 86 V HN 0.227 nan 8.190 nan 0.000 0.443 87 Q N 2.794 122.604 119.800 0.016 0.000 2.300 87 Q HA 0.214 4.555 4.340 0.001 0.000 0.280 87 Q C -0.666 175.383 176.000 0.081 0.000 1.033 87 Q CA -0.113 55.716 55.803 0.043 0.000 0.903 87 Q CB 0.923 29.693 28.738 0.052 0.000 1.195 87 Q HN 0.518 nan 8.270 nan 0.000 0.386 88 L N 4.288 125.556 121.223 0.075 0.000 2.307 88 L HA 0.549 4.889 4.340 0.001 0.000 0.284 88 L C -1.056 175.865 176.870 0.086 0.000 1.023 88 L CA -0.091 54.816 54.840 0.111 0.000 0.810 88 L CB 1.496 43.605 42.059 0.083 0.000 1.231 88 L HN 0.723 nan 8.230 nan 0.000 0.423 89 M N 6.310 125.958 119.600 0.079 0.000 2.327 89 M HA 0.584 5.064 4.480 0.001 0.000 0.298 89 M C -1.921 174.356 176.300 -0.039 0.000 1.065 89 M CA -0.429 54.882 55.300 0.018 0.000 0.916 89 M CB 1.659 34.265 32.600 0.010 0.000 1.630 89 M HN 0.606 nan 8.290 nan 0.000 0.442 90 I N 4.276 124.806 120.570 -0.067 0.000 2.411 90 I HA 0.228 4.398 4.170 0.001 0.000 0.284 90 I C 0.880 176.872 176.117 -0.209 0.000 1.012 90 I CA -0.523 60.715 61.300 -0.104 0.000 1.119 90 I CB 2.065 40.046 38.000 -0.033 0.000 1.261 90 I HN 0.792 nan 8.210 nan 0.000 0.448 91 T N 2.918 117.255 114.554 -0.361 0.000 2.570 91 T HA -0.225 4.125 4.350 0.001 0.000 0.266 91 T C 1.984 176.540 174.700 -0.240 0.000 1.071 91 T CA 2.575 64.339 62.100 -0.560 0.000 1.172 91 T CB -0.160 68.404 68.868 -0.506 0.000 0.864 91 T HN 0.819 nan 8.240 nan 0.000 0.421 92 S N 1.363 116.992 115.700 -0.119 0.000 2.440 92 S HA -0.039 4.431 4.470 0.001 0.000 0.240 92 S C 0.882 175.478 174.600 -0.007 0.000 1.014 92 S CA 0.492 58.671 58.200 -0.034 0.000 0.980 92 S CB -0.979 62.212 63.200 -0.016 0.000 0.775 92 S HN 0.439 nan 8.310 nan 0.000 0.499 93 L N 2.773 123.985 121.223 -0.018 0.000 2.418 93 L HA 0.276 4.617 4.340 0.001 0.000 0.274 93 L C -2.379 174.513 176.870 0.037 0.000 1.135 93 L CA -1.864 52.983 54.840 0.012 0.000 0.870 93 L CB -0.036 42.031 42.059 0.013 0.000 1.154 93 L HN 0.015 nan 8.230 nan 0.000 0.462 94 P HA 0.014 nan 4.420 nan 0.000 0.264 94 P C 0.190 177.525 177.300 0.058 0.000 1.193 94 P CA 0.034 63.167 63.100 0.054 0.000 0.763 94 P CB 0.428 32.153 31.700 0.041 0.000 0.810 95 M N 0.007 119.650 119.600 0.072 0.000 2.872 95 M HA -0.209 4.271 4.480 0.001 0.000 0.200 95 M C 0.798 177.144 176.300 0.076 0.000 0.582 95 M CA 0.660 56.000 55.300 0.066 0.000 0.706 95 M CB -2.556 30.070 32.600 0.043 0.000 2.560 95 M HN 0.418 nan 8.290 nan 0.000 0.476 96 M N 0.638 120.295 119.600 0.095 0.000 2.358 96 M HA -0.050 4.430 4.480 0.001 0.000 0.264 96 M C 1.340 177.710 176.300 0.116 0.000 1.064 96 M CA 2.317 57.668 55.300 0.084 0.000 1.093 96 M CB -0.589 32.039 32.600 0.046 0.000 1.401 96 M HN 0.434 nan 8.290 nan 0.000 0.440 97 N N -0.780 118.011 118.700 0.152 0.000 2.207 97 N HA -0.106 4.634 4.740 0.001 0.000 0.182 97 N C 1.266 176.822 175.510 0.076 0.000 1.020 97 N CA 1.218 54.351 53.050 0.139 0.000 0.858 97 N CB 0.149 38.719 38.487 0.138 0.000 0.991 97 N HN 0.298 nan 8.380 nan 0.000 0.427 98 E N -0.285 119.948 120.200 0.054 0.000 2.158 98 E HA -0.083 4.267 4.350 0.001 0.000 0.191 98 E C 2.044 178.658 176.600 0.024 0.000 0.982 98 E CA 0.699 57.117 56.400 0.031 0.000 0.823 98 E CB -0.216 29.497 29.700 0.021 0.000 0.766 98 E HN 0.381 nan 8.360 nan 0.000 0.468 99 V N -0.527 119.403 119.914 0.027 0.000 2.379 99 V HA -0.107 4.013 4.120 0.001 0.000 0.245 99 V C 2.199 178.304 176.094 0.019 0.000 1.044 99 V CA 1.169 63.477 62.300 0.013 0.000 1.036 99 V CB -0.690 31.142 31.823 0.014 0.000 0.664 99 V HN 0.198 nan 8.190 nan 0.000 0.453 100 I N 2.118 122.712 120.570 0.040 0.000 2.381 100 I HA -0.212 3.959 4.170 0.001 0.000 0.255 100 I C 2.217 178.353 176.117 0.033 0.000 1.140 100 I CA 1.792 63.119 61.300 0.045 0.000 1.404 100 I CB -0.533 37.506 38.000 0.066 0.000 1.075 100 I HN 0.479 nan 8.210 nan 0.000 0.433 101 G N 0.373 109.188 108.800 0.025 0.000 2.848 101 G HA2 -0.175 3.785 3.960 0.001 0.000 0.208 101 G HA3 -0.175 3.785 3.960 0.001 0.000 0.208 101 G C 0.613 175.516 174.900 0.005 0.000 1.152 101 G CA -0.155 44.955 45.100 0.016 0.000 0.789 101 G HN 0.328 nan 8.290 nan 0.000 0.531 102 N N 0.833 119.531 118.700 -0.003 0.000 2.430 102 N HA 0.185 4.926 4.740 0.001 0.000 0.265 102 N C -1.530 173.973 175.510 -0.013 0.000 1.100 102 N CA -1.844 51.195 53.050 -0.019 0.000 0.961 102 N CB 1.866 40.325 38.487 -0.045 0.000 1.075 102 N HN -0.180 nan 8.380 nan 0.000 0.478 103 P HA -0.157 nan 4.420 nan 0.000 0.218 103 P C 0.959 178.260 177.300 0.002 0.000 1.147 103 P CA 1.292 64.390 63.100 -0.004 0.000 0.827 103 P CB 0.385 32.080 31.700 -0.007 0.000 0.778 104 L N -2.446 118.768 121.223 -0.014 0.000 2.269 104 L HA 0.072 4.413 4.340 0.001 0.000 0.200 104 L C 2.373 179.268 176.870 0.042 0.000 1.069 104 L CA 0.170 55.012 54.840 0.002 0.000 0.804 104 L CB -1.066 40.960 42.059 -0.055 0.000 0.987 104 L HN -0.121 nan 8.230 nan 0.000 0.468 105 L N 0.666 121.879 121.223 -0.016 0.000 2.149 105 L HA -0.373 3.967 4.340 0.001 0.000 0.223 105 L C 2.074 179.034 176.870 0.149 0.000 1.089 105 L CA 2.175 57.041 54.840 0.044 0.000 0.800 105 L CB -0.222 41.843 42.059 0.010 0.000 0.897 105 L HN 0.376 nan 8.230 nan 0.000 0.443 106 D N -0.404 120.053 120.400 0.096 0.000 2.096 106 D HA -0.274 4.366 4.640 0.001 0.000 0.200 106 D C 2.108 178.471 176.300 0.105 0.000 0.980 106 D CA 1.862 55.915 54.000 0.087 0.000 0.860 106 D CB -0.174 40.657 40.800 0.051 0.000 1.005 106 D HN 0.269 nan 8.370 nan 0.000 0.449 107 K N -0.715 119.737 120.400 0.086 0.000 2.090 107 K HA -0.271 4.049 4.320 0.001 0.000 0.218 107 K C 2.142 178.804 176.600 0.103 0.000 1.055 107 K CA 1.817 58.148 56.287 0.073 0.000 0.941 107 K CB -0.994 31.550 32.500 0.072 0.000 0.722 107 K HN 0.234 nan 8.250 nan 0.000 0.458 108 F N 0.879 120.826 119.950 -0.005 0.000 2.005 108 F HA -0.330 4.197 4.527 0.001 0.000 0.297 108 F C 2.518 178.316 175.800 -0.002 0.000 1.175 108 F CA 2.701 60.700 58.000 -0.003 0.000 1.192 108 F CB -0.764 38.235 39.000 -0.000 0.000 0.953 108 F HN 0.214 nan 8.300 nan 0.000 0.504 109 M N 0.507 120.256 119.600 0.248 0.000 2.113 109 M HA -0.379 4.101 4.480 0.001 0.000 0.255 109 M C 2.136 178.420 176.300 -0.028 0.000 1.073 109 M CA 2.546 57.904 55.300 0.097 0.000 1.091 109 M CB -0.417 32.268 32.600 0.141 0.000 1.309 109 M HN 0.197 nan 8.290 nan 0.000 0.407 110 K N 0.156 120.554 120.400 -0.003 0.000 2.034 110 K HA -0.219 4.102 4.320 0.001 0.000 0.214 110 K C 1.752 178.309 176.600 -0.072 0.000 1.051 110 K CA 2.150 58.420 56.287 -0.029 0.000 0.931 110 K CB -0.502 31.987 32.500 -0.019 0.000 0.715 110 K HN 0.536 nan 8.250 nan 0.000 0.446 111 D N 0.798 121.134 120.400 -0.107 0.000 2.078 111 D HA -0.165 4.476 4.640 0.001 0.000 0.193 111 D C 1.983 178.174 176.300 -0.182 0.000 0.990 111 D CA 0.947 54.866 54.000 -0.136 0.000 0.827 111 D CB -0.283 40.427 40.800 -0.149 0.000 0.975 111 D HN -0.009 nan 8.370 nan 0.000 0.451 112 L N 1.587 122.627 121.223 -0.304 0.000 2.021 112 L HA -0.215 4.125 4.340 0.001 0.000 0.215 112 L C 2.309 179.084 176.870 -0.158 0.000 1.074 112 L CA 1.454 56.118 54.840 -0.294 0.000 0.760 112 L CB -0.773 41.031 42.059 -0.425 0.000 0.889 112 L HN 0.058 nan 8.230 nan 0.000 0.433 113 I N -0.942 119.559 120.570 -0.116 0.000 2.091 113 I HA -0.390 3.780 4.170 0.001 0.000 0.239 113 I C 2.445 178.525 176.117 -0.062 0.000 1.061 113 I CA 2.076 63.338 61.300 -0.064 0.000 1.317 113 I CB -0.464 37.517 38.000 -0.032 0.000 1.031 113 I HN 0.253 nan 8.210 nan 0.000 0.401 114 I N 0.200 120.735 120.570 -0.059 0.000 2.087 114 I HA -0.378 3.792 4.170 0.001 0.000 0.240 114 I C 2.775 178.856 176.117 -0.061 0.000 1.054 114 I CA 1.457 62.729 61.300 -0.046 0.000 1.311 114 I CB -0.708 37.266 38.000 -0.044 0.000 1.024 114 I HN 0.370 nan 8.210 nan 0.000 0.402 115 Q N 0.828 120.580 119.800 -0.080 0.000 1.858 115 Q HA -0.242 4.098 4.340 0.001 0.000 0.240 115 Q C 2.342 178.292 176.000 -0.083 0.000 1.014 115 Q CA 2.103 57.858 55.803 -0.081 0.000 0.884 115 Q CB -0.877 27.802 28.738 -0.100 0.000 0.957 115 Q HN 0.530 nan 8.270 nan 0.000 0.419 116 I N 0.832 121.348 120.570 -0.089 0.000 2.203 116 I HA -0.412 3.758 4.170 0.001 0.000 0.237 116 I C 2.604 178.651 176.117 -0.116 0.000 0.993 116 I CA 1.715 62.961 61.300 -0.090 0.000 1.277 116 I CB -0.724 37.228 38.000 -0.079 0.000 0.984 116 I HN 0.234 nan 8.210 nan 0.000 0.402 117 L N 0.216 121.368 121.223 -0.119 0.000 2.013 117 L HA -0.277 4.063 4.340 0.001 0.000 0.212 117 L C 2.860 179.614 176.870 -0.193 0.000 1.073 117 L CA 1.746 56.479 54.840 -0.178 0.000 0.753 117 L CB -0.774 41.224 42.059 -0.102 0.000 0.890 117 L HN 0.362 nan 8.230 nan 0.000 0.432 118 A N -0.638 122.117 122.820 -0.109 0.000 1.902 118 A HA -0.262 4.058 4.320 0.001 0.000 0.217 118 A C 2.290 179.819 177.584 -0.092 0.000 1.181 118 A CA 1.772 53.761 52.037 -0.080 0.000 0.623 118 A CB -0.580 18.392 19.000 -0.046 0.000 0.818 118 A HN 0.448 nan 8.150 nan 0.000 0.443 119 M N -0.221 119.323 119.600 -0.093 0.000 2.629 119 M HA -0.069 4.411 4.480 0.001 0.000 0.257 119 M C 1.224 177.461 176.300 -0.104 0.000 1.071 119 M CA 1.001 56.252 55.300 -0.081 0.000 1.077 119 M CB -0.122 32.434 32.600 -0.072 0.000 1.423 119 M HN 0.263 nan 8.290 nan 0.000 0.508 120 V N -0.810 119.003 119.914 -0.168 0.000 2.672 120 V HA -0.126 3.995 4.120 0.001 0.000 0.242 120 V C 2.335 178.305 176.094 -0.207 0.000 1.059 120 V CA 1.438 63.602 62.300 -0.227 0.000 1.081 120 V CB 0.080 31.661 31.823 -0.403 0.000 0.752 120 V HN 0.622 nan 8.190 nan 0.000 0.472 121 S N 0.322 115.898 115.700 -0.206 0.000 2.348 121 S HA -0.191 4.279 4.470 0.001 0.000 0.221 121 S C 1.563 176.159 174.600 -0.007 0.000 1.033 121 S CA 1.261 59.437 58.200 -0.041 0.000 1.010 121 S CB -0.495 62.729 63.200 0.040 0.000 0.891 121 S HN 0.534 nan 8.310 nan 0.000 0.442 122 E N 1.230 121.415 120.200 -0.025 0.000 2.520 122 E HA -0.009 4.341 4.350 0.001 0.000 0.201 122 E C 1.667 178.257 176.600 -0.016 0.000 1.122 122 E CA 0.255 56.648 56.400 -0.013 0.000 0.896 122 E CB -0.254 29.436 29.700 -0.016 0.000 0.891 122 E HN 0.822 nan 8.360 nan 0.000 0.533 123 Q N 0.027 119.814 119.800 -0.022 0.000 2.394 123 Q HA -0.010 4.331 4.340 0.001 0.000 0.218 123 Q C 1.808 177.809 176.000 0.002 0.000 0.907 123 Q CA 0.252 56.044 55.803 -0.018 0.000 0.919 123 Q CB 0.383 29.101 28.738 -0.033 0.000 1.051 123 Q HN 0.227 nan 8.270 nan 0.000 0.538 124 E N 0.128 120.338 120.200 0.018 0.000 2.086 124 E HA -0.090 4.261 4.350 0.001 0.000 0.190 124 E C 1.647 178.268 176.600 0.034 0.000 0.975 124 E CA 0.196 56.621 56.400 0.042 0.000 0.813 124 E CB 0.275 30.030 29.700 0.092 0.000 0.768 124 E HN 0.157 nan 8.360 nan 0.000 0.457 125 R N 0.901 121.420 120.500 0.032 0.000 2.355 125 R HA -0.072 4.269 4.340 0.001 0.000 0.219 125 R C 0.549 176.858 176.300 0.015 0.000 1.107 125 R CA 0.603 56.718 56.100 0.024 0.000 1.021 125 R CB -0.518 29.795 30.300 0.021 0.000 0.852 125 R HN 0.232 nan 8.270 nan 0.000 0.475 126 N N 0.147 118.854 118.700 0.012 0.000 2.177 126 N HA -0.033 4.707 4.740 0.001 0.000 0.218 126 N C 1.132 176.647 175.510 0.009 0.000 1.182 126 N CA -0.020 53.034 53.050 0.007 0.000 0.882 126 N CB 0.616 39.104 38.487 0.002 0.000 1.052 126 N HN 0.134 nan 8.380 nan 0.000 0.519 127 E N 1.167 121.375 120.200 0.014 0.000 2.209 127 E HA -0.074 4.277 4.350 0.001 0.000 0.196 127 E C 1.165 177.773 176.600 0.012 0.000 0.993 127 E CA 1.096 57.505 56.400 0.014 0.000 0.819 127 E CB 0.114 29.826 29.700 0.020 0.000 0.745 127 E HN 0.126 nan 8.360 nan 0.000 0.477 128 S N 0.626 116.333 115.700 0.012 0.000 2.500 128 S HA -0.186 4.284 4.470 0.001 0.000 0.210 128 S C 1.712 176.318 174.600 0.010 0.000 1.101 128 S CA 1.304 59.511 58.200 0.011 0.000 1.272 128 S CB -0.469 62.737 63.200 0.009 0.000 1.071 128 S HN 0.268 nan 8.310 nan 0.000 0.397 129 K N 0.972 121.377 120.400 0.008 0.000 2.077 129 K HA -0.255 4.065 4.320 0.001 0.000 0.213 129 K C 2.383 178.987 176.600 0.007 0.000 1.051 129 K CA 1.582 57.873 56.287 0.007 0.000 0.929 129 K CB -0.373 32.129 32.500 0.003 0.000 0.715 129 K HN 0.258 nan 8.250 nan 0.000 0.451 130 R N 1.252 121.756 120.500 0.006 0.000 2.133 130 R HA -0.200 4.141 4.340 0.001 0.000 0.245 130 R C 2.330 178.635 176.300 0.008 0.000 1.137 130 R CA 1.873 57.976 56.100 0.005 0.000 0.947 130 R CB -0.109 30.194 30.300 0.005 0.000 0.865 130 R HN 0.172 nan 8.270 nan 0.000 0.437 131 R N -0.001 120.506 120.500 0.011 0.000 2.115 131 R HA -0.169 4.172 4.340 0.001 0.000 0.230 131 R C 2.454 178.765 176.300 0.017 0.000 1.111 131 R CA 1.676 57.784 56.100 0.013 0.000 0.976 131 R CB -0.216 30.092 30.300 0.013 0.000 0.870 131 R HN 0.520 nan 8.270 nan 0.000 0.445 132 Q N 0.660 120.470 119.800 0.017 0.000 1.942 132 Q HA -0.154 4.186 4.340 0.001 0.000 0.203 132 Q C 2.039 178.054 176.000 0.025 0.000 0.987 132 Q CA 1.886 57.703 55.803 0.024 0.000 0.844 132 Q CB -0.264 28.486 28.738 0.021 0.000 0.911 132 Q HN 0.260 nan 8.270 nan 0.000 0.423 133 A N 0.825 123.653 122.820 0.014 0.000 1.948 133 A HA -0.314 4.006 4.320 0.001 0.000 0.220 133 A C 2.094 179.685 177.584 0.011 0.000 1.177 133 A CA 1.941 53.982 52.037 0.006 0.000 0.636 133 A CB -0.953 18.045 19.000 -0.003 0.000 0.815 133 A HN 0.728 nan 8.150 nan 0.000 0.449 134 Q N -0.798 119.011 119.800 0.014 0.000 2.050 134 Q HA -0.134 4.206 4.340 0.001 0.000 0.202 134 Q C 2.133 178.149 176.000 0.026 0.000 0.980 134 Q CA 1.800 57.613 55.803 0.016 0.000 0.840 134 Q CB -0.525 28.221 28.738 0.014 0.000 0.898 134 Q HN 0.582 nan 8.270 nan 0.000 0.424 135 G N 1.148 109.968 108.800 0.034 0.000 2.404 135 G HA2 -0.209 3.751 3.960 0.001 0.000 0.215 135 G HA3 -0.209 3.751 3.960 0.001 0.000 0.215 135 G C 1.469 176.416 174.900 0.077 0.000 1.174 135 G CA 0.833 45.961 45.100 0.046 0.000 0.780 135 G HN 0.348 nan 8.290 nan 0.000 0.537 136 I N 0.309 120.935 120.570 0.092 0.000 2.053 136 I HA -0.341 3.829 4.170 0.001 0.000 0.236 136 I C 2.846 179.037 176.117 0.123 0.000 1.038 136 I CA 2.016 63.408 61.300 0.152 0.000 1.304 136 I CB -0.583 37.450 38.000 0.054 0.000 1.023 136 I HN 0.275 nan 8.210 nan 0.000 0.395 137 Q N 1.004 120.832 119.800 0.046 0.000 2.082 137 Q HA -0.264 4.076 4.340 0.001 0.000 0.211 137 Q C 2.315 178.346 176.000 0.052 0.000 1.002 137 Q CA 3.260 59.081 55.803 0.030 0.000 0.868 137 Q CB -0.253 28.492 28.738 0.011 0.000 0.931 137 Q HN 0.439 nan 8.270 nan 0.000 0.414 138 V N 1.205 121.150 119.914 0.050 0.000 2.278 138 V HA -0.354 3.766 4.120 0.001 0.000 0.251 138 V C 2.509 178.640 176.094 0.060 0.000 1.062 138 V CA 2.207 64.534 62.300 0.045 0.000 1.038 138 V CB -1.507 30.338 31.823 0.037 0.000 0.646 138 V HN 0.564 nan 8.190 nan 0.000 0.447 139 A N -0.199 122.676 122.820 0.091 0.000 1.845 139 A HA -0.281 4.039 4.320 0.001 0.000 0.215 139 A C 2.333 180.010 177.584 0.155 0.000 1.195 139 A CA 2.216 54.316 52.037 0.105 0.000 0.616 139 A CB -0.644 18.433 19.000 0.128 0.000 0.832 139 A HN 0.515 nan 8.150 nan 0.000 0.443 140 K N -0.425 120.119 120.400 0.240 0.000 2.293 140 K HA -0.250 4.070 4.320 0.001 0.000 0.204 140 K C 1.912 178.574 176.600 0.104 0.000 1.045 140 K CA 1.905 58.316 56.287 0.206 0.000 0.933 140 K CB -0.106 32.431 32.500 0.063 0.000 0.736 140 K HN 0.682 nan 8.250 nan 0.000 0.463 141 E N 0.107 120.351 120.200 0.074 0.000 2.122 141 E HA -0.080 4.270 4.350 0.001 0.000 0.190 141 E C 1.133 177.757 176.600 0.040 0.000 0.977 141 E CA 0.751 57.178 56.400 0.044 0.000 0.820 141 E CB 0.299 30.018 29.700 0.033 0.000 0.770 141 E HN 0.236 nan 8.360 nan 0.000 0.462 142 K N -0.435 119.991 120.400 0.043 0.000 2.504 142 K HA 0.064 4.384 4.320 0.001 0.000 0.195 142 K C 0.656 177.272 176.600 0.028 0.000 1.036 142 K CA 0.540 56.844 56.287 0.028 0.000 0.984 142 K CB 0.295 32.806 32.500 0.018 0.000 0.788 142 K HN 0.219 nan 8.250 nan 0.000 0.488 143 G N 1.411 110.240 108.800 0.048 0.000 2.368 143 G HA2 -0.193 3.767 3.960 0.001 0.000 0.290 143 G HA3 -0.193 3.767 3.960 0.001 0.000 0.290 143 G C 0.373 175.291 174.900 0.032 0.000 1.098 143 G CA 0.014 45.143 45.100 0.048 0.000 1.073 143 G HN 0.154 nan 8.290 nan 0.000 0.511 144 V N -0.104 119.831 119.914 0.035 0.000 2.599 144 V HA 0.224 4.344 4.120 0.001 0.000 0.237 144 V C 1.460 177.504 176.094 -0.083 0.000 1.081 144 V CA 0.732 62.993 62.300 -0.064 0.000 1.107 144 V CB -0.326 31.401 31.823 -0.160 0.000 0.808 144 V HN 0.449 nan 8.190 nan 0.000 0.486 145 Y N 1.893 122.191 120.300 -0.003 0.000 2.804 145 Y HA -0.008 4.542 4.550 0.001 0.000 0.338 145 Y C 1.044 176.942 175.900 -0.004 0.000 1.252 145 Y CA 0.985 59.083 58.100 -0.004 0.000 1.576 145 Y CB -0.034 38.424 38.460 -0.003 0.000 1.223 145 Y HN 0.157 nan 8.280 nan 0.000 0.536 146 K N 3.088 123.545 120.400 0.095 0.000 2.934 146 K HA 0.303 4.624 4.320 0.001 0.000 0.210 146 K C 0.798 177.429 176.600 0.053 0.000 1.122 146 K CA 0.171 56.493 56.287 0.060 0.000 1.033 146 K CB 0.499 33.011 32.500 0.021 0.000 0.779 146 K HN 0.972 nan 8.250 nan 0.000 0.459 147 G N 2.046 110.892 108.800 0.077 0.000 2.575 147 G HA2 -0.346 3.614 3.960 0.001 0.000 0.267 147 G HA3 -0.346 3.614 3.960 0.001 0.000 0.267 147 G C -0.659 174.263 174.900 0.038 0.000 1.264 147 G CA -0.372 44.761 45.100 0.055 0.000 0.935 147 G HN 0.428 nan 8.290 nan 0.000 0.568 148 R N 0.946 121.461 120.500 0.025 0.000 2.357 148 R HA 0.561 4.902 4.340 0.001 0.000 0.296 148 R C -1.853 174.449 176.300 0.004 0.000 1.052 148 R CA -1.022 55.086 56.100 0.012 0.000 0.988 148 R CB 0.511 30.818 30.300 0.011 0.000 1.025 148 R HN 0.466 nan 8.270 nan 0.000 0.469 149 P HA 0.218 nan 4.420 nan 0.000 0.281 149 P C -0.656 176.631 177.300 -0.022 0.000 1.281 149 P CA -0.745 62.345 63.100 -0.016 0.000 0.811 149 P CB 0.564 32.248 31.700 -0.028 0.000 1.154 150 L N 0.928 122.138 121.223 -0.022 0.000 2.525 150 L HA -0.061 4.279 4.340 0.001 0.000 0.278 150 L C 1.366 178.198 176.870 -0.063 0.000 1.218 150 L CA -0.189 54.642 54.840 -0.016 0.000 0.878 150 L CB -0.007 42.044 42.059 -0.014 0.000 1.127 150 L HN 0.356 nan 8.230 nan 0.000 0.492 151 L N 4.075 125.248 121.223 -0.084 0.000 2.298 151 L HA 0.101 4.441 4.340 0.001 0.000 0.209 151 L C -0.092 176.514 176.870 -0.440 0.000 1.084 151 L CA 1.070 55.744 54.840 -0.275 0.000 0.816 151 L CB -0.109 41.755 42.059 -0.326 0.000 0.967 151 L HN 0.378 nan 8.230 nan 0.000 0.460 152 Y N -0.407 119.919 120.300 0.044 0.000 2.376 152 Y HA 0.562 5.113 4.550 0.001 0.000 0.326 152 Y C 0.075 176.001 175.900 0.042 0.000 0.970 152 Y CA -0.463 57.695 58.100 0.098 0.000 1.248 152 Y CB 1.319 39.882 38.460 0.172 0.000 1.117 152 Y HN 0.035 nan 8.280 nan 0.000 0.476 153 S N 2.673 118.278 115.700 -0.158 0.000 2.710 153 S HA 0.400 4.871 4.470 0.001 0.000 0.274 153 S C -3.436 170.740 174.600 -0.708 0.000 1.029 153 S CA -1.481 56.117 58.200 -1.003 0.000 0.864 153 S CB 1.559 64.460 63.200 -0.499 0.000 1.103 153 S HN 0.190 nan 8.310 nan 0.000 0.460 154 P HA 0.291 nan 4.420 nan 0.000 0.272 154 P C 0.086 177.286 177.300 -0.166 0.000 1.254 154 P CA 0.416 63.369 63.100 -0.244 0.000 0.795 154 P CB 0.021 31.647 31.700 -0.122 0.000 1.022 155 N N -3.306 115.353 118.700 -0.067 0.000 2.319 155 N HA -0.217 4.523 4.740 0.001 0.000 0.215 155 N C 0.524 175.997 175.510 -0.062 0.000 1.091 155 N CA 1.879 54.894 53.050 -0.059 0.000 2.762 155 N CB -2.639 35.806 38.487 -0.070 0.000 0.823 155 N HN 0.755 nan 8.380 nan 0.000 0.453 156 A N 2.029 124.796 122.820 -0.089 0.000 2.622 156 A HA -0.082 4.239 4.320 0.001 0.000 0.235 156 A C 1.464 179.011 177.584 -0.061 0.000 1.013 156 A CA 1.524 53.510 52.037 -0.085 0.000 0.765 156 A CB 0.034 18.970 19.000 -0.106 0.000 0.921 156 A HN 0.454 nan 8.150 nan 0.000 0.506 157 K N 1.277 121.639 120.400 -0.063 0.000 1.986 157 K HA -0.235 4.086 4.320 0.001 0.000 0.230 157 K C 0.664 177.240 176.600 -0.040 0.000 1.048 157 K CA 2.015 58.273 56.287 -0.049 0.000 1.008 157 K CB -0.219 32.250 32.500 -0.052 0.000 0.737 157 K HN 0.911 nan 8.250 nan 0.000 0.447 158 D N 0.430 120.800 120.400 -0.050 0.000 2.389 158 D HA 0.003 4.643 4.640 0.001 0.000 0.263 158 D C -1.887 174.405 176.300 -0.013 0.000 1.255 158 D CA -1.500 52.480 54.000 -0.033 0.000 0.914 158 D CB 1.217 41.990 40.800 -0.046 0.000 1.116 158 D HN 0.050 nan 8.370 nan 0.000 0.502 159 P HA -0.181 nan 4.420 nan 0.000 0.216 159 P C 1.219 178.546 177.300 0.044 0.000 1.150 159 P CA 1.335 64.447 63.100 0.019 0.000 0.843 159 P CB 0.235 31.942 31.700 0.012 0.000 0.787 160 Q N -0.133 119.692 119.800 0.042 0.000 2.050 160 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 160 Q C 2.087 178.158 176.000 0.117 0.000 0.980 160 Q CA 1.322 57.166 55.803 0.069 0.000 0.840 160 Q CB -0.502 28.270 28.738 0.058 0.000 0.898 160 Q HN 0.365 nan 8.270 nan 0.000 0.424 161 K N 0.621 121.082 120.400 0.101 0.000 2.103 161 K HA -0.131 4.189 4.320 0.001 0.000 0.207 161 K C 2.147 178.898 176.600 0.253 0.000 1.048 161 K CA 0.872 57.270 56.287 0.184 0.000 0.930 161 K CB -0.132 32.316 32.500 -0.086 0.000 0.716 161 K HN 0.165 nan 8.250 nan 0.000 0.444 162 R N 0.603 121.201 120.500 0.163 0.000 2.094 162 R HA -0.150 4.190 4.340 0.001 0.000 0.239 162 R C 2.368 178.884 176.300 0.360 0.000 1.137 162 R CA 1.665 57.900 56.100 0.225 0.000 0.943 162 R CB -0.813 29.573 30.300 0.143 0.000 0.850 162 R HN 0.042 nan 8.270 nan 0.000 0.433 163 V N 1.659 121.709 119.914 0.227 0.000 2.282 163 V HA -0.283 3.837 4.120 0.001 0.000 0.249 163 V C 2.417 178.650 176.094 0.231 0.000 1.057 163 V CA 1.881 64.296 62.300 0.192 0.000 1.032 163 V CB -0.506 31.379 31.823 0.104 0.000 0.645 163 V HN 0.302 nan 8.190 nan 0.000 0.447 164 I N -0.980 119.726 120.570 0.227 0.000 2.127 164 I HA -0.328 3.842 4.170 0.001 0.000 0.241 164 I C 2.465 178.693 176.117 0.185 0.000 1.075 164 I CA 2.458 63.867 61.300 0.183 0.000 1.334 164 I CB -0.478 37.646 38.000 0.208 0.000 1.040 164 I HN 0.423 nan 8.210 nan 0.000 0.405 165 Y N 1.602 122.000 120.300 0.163 0.000 2.030 165 Y HA -0.433 4.118 4.550 0.001 0.000 0.272 165 Y C 2.602 178.503 175.900 0.002 0.000 1.185 165 Y CA 2.416 60.561 58.100 0.075 0.000 1.120 165 Y CB -0.796 37.707 38.460 0.072 0.000 0.955 165 Y HN 0.229 nan 8.280 nan 0.000 0.495 166 H N -0.882 118.289 119.070 0.168 0.000 2.319 166 H HA -0.191 4.365 4.556 0.001 0.000 0.297 166 H C 2.296 177.575 175.328 -0.082 0.000 1.097 166 H CA 2.170 58.234 56.048 0.026 0.000 1.285 166 H CB -0.300 29.536 29.762 0.124 0.000 1.368 166 H HN 0.178 nan 8.280 nan 0.000 0.495 167 R N 1.021 121.575 120.500 0.090 0.000 2.105 167 R HA -0.124 4.217 4.340 0.001 0.000 0.239 167 R C 1.974 178.230 176.300 -0.073 0.000 1.135 167 R CA 1.399 57.506 56.100 0.011 0.000 0.967 167 R CB -0.902 29.409 30.300 0.019 0.000 0.861 167 R HN 0.231 nan 8.270 nan 0.000 0.442 168 V N -0.256 119.577 119.914 -0.135 0.000 2.233 168 V HA -0.278 3.842 4.120 0.001 0.000 0.247 168 V C 2.417 178.381 176.094 -0.217 0.000 1.050 168 V CA 2.017 64.201 62.300 -0.193 0.000 1.010 168 V CB -0.736 30.931 31.823 -0.261 0.000 0.637 168 V HN 0.203 nan 8.190 nan 0.000 0.444 169 V N 0.158 119.883 119.914 -0.316 0.000 2.220 169 V HA -0.400 3.720 4.120 0.001 0.000 0.250 169 V C 2.534 178.542 176.094 -0.144 0.000 1.056 169 V CA 2.651 64.788 62.300 -0.271 0.000 1.016 169 V CB -0.784 30.835 31.823 -0.340 0.000 0.639 169 V HN 0.754 nan 8.190 nan 0.000 0.446 170 E N -0.386 119.758 120.200 -0.093 0.000 2.108 170 E HA -0.317 4.033 4.350 0.001 0.000 0.203 170 E C 2.132 178.697 176.600 -0.058 0.000 1.022 170 E CA 2.264 58.636 56.400 -0.047 0.000 0.823 170 E CB -0.245 29.448 29.700 -0.013 0.000 0.744 170 E HN 0.581 nan 8.360 nan 0.000 0.456 171 M N 0.111 119.667 119.600 -0.073 0.000 2.460 171 M HA -0.090 4.390 4.480 0.001 0.000 0.263 171 M C 2.037 178.286 176.300 -0.085 0.000 1.071 171 M CA 0.724 55.980 55.300 -0.073 0.000 1.096 171 M CB 0.068 32.621 32.600 -0.078 0.000 1.408 171 M HN 0.248 nan 8.290 nan 0.000 0.463 172 L N -0.526 120.635 121.223 -0.103 0.000 2.102 172 L HA -0.115 4.226 4.340 0.001 0.000 0.202 172 L C 2.205 179.026 176.870 -0.081 0.000 1.076 172 L CA 1.083 55.859 54.840 -0.106 0.000 0.761 172 L CB -0.434 41.547 42.059 -0.131 0.000 0.921 172 L HN 0.273 nan 8.230 nan 0.000 0.444 173 E N 0.241 120.398 120.200 -0.071 0.000 2.077 173 E HA -0.293 4.058 4.350 0.001 0.000 0.193 173 E C 1.787 178.361 176.600 -0.043 0.000 0.989 173 E CA 1.131 57.499 56.400 -0.052 0.000 0.800 173 E CB -0.091 29.585 29.700 -0.041 0.000 0.746 173 E HN 0.404 nan 8.360 nan 0.000 0.452 174 E N 0.051 120.225 120.200 -0.043 0.000 2.510 174 E HA -0.115 4.235 4.350 0.001 0.000 0.202 174 E C 0.823 177.400 176.600 -0.039 0.000 1.072 174 E CA 0.472 56.850 56.400 -0.036 0.000 0.883 174 E CB -0.250 29.429 29.700 -0.035 0.000 0.818 174 E HN 0.389 nan 8.360 nan 0.000 0.548 175 G N 0.966 109.738 108.800 -0.047 0.000 2.179 175 G HA2 -0.309 3.651 3.960 0.001 0.000 0.257 175 G HA3 -0.309 3.651 3.960 0.001 0.000 0.257 175 G C 0.190 175.061 174.900 -0.049 0.000 1.010 175 G CA 0.514 45.586 45.100 -0.047 0.000 0.736 175 G HN 0.243 nan 8.290 nan 0.000 0.513 176 Q N -0.385 119.381 119.800 -0.055 0.000 2.793 176 Q HA 0.515 4.855 4.340 0.001 0.000 0.220 176 Q C 0.805 176.768 176.000 -0.063 0.000 1.123 176 Q CA 0.726 56.497 55.803 -0.054 0.000 1.073 176 Q CB 0.151 28.854 28.738 -0.059 0.000 1.315 176 Q HN 1.020 nan 8.270 nan 0.000 0.619 177 A N 0.491 123.276 122.820 -0.058 0.000 2.303 177 A HA 0.341 4.662 4.320 0.001 0.000 0.317 177 A C 1.202 178.734 177.584 -0.087 0.000 1.149 177 A CA -0.651 51.349 52.037 -0.061 0.000 0.822 177 A CB 0.356 19.332 19.000 -0.038 0.000 1.131 177 A HN 0.609 nan 8.150 nan 0.000 0.493 178 I N 1.652 122.152 120.570 -0.116 0.000 2.053 178 I HA -0.248 3.922 4.170 0.001 0.000 0.236 178 I C 2.597 178.655 176.117 -0.099 0.000 1.038 178 I CA 2.225 63.424 61.300 -0.168 0.000 1.304 178 I CB -1.747 36.111 38.000 -0.237 0.000 1.023 178 I HN 0.696 nan 8.210 nan 0.000 0.395 179 S N 0.264 115.934 115.700 -0.050 0.000 2.393 179 S HA -0.317 4.154 4.470 0.001 0.000 0.234 179 S C 2.020 176.600 174.600 -0.035 0.000 1.064 179 S CA 2.116 60.301 58.200 -0.025 0.000 1.088 179 S CB -0.415 62.781 63.200 -0.006 0.000 0.939 179 S HN 0.401 nan 8.310 nan 0.000 0.448 180 K N 0.524 120.900 120.400 -0.041 0.000 2.025 180 K HA -0.072 4.249 4.320 0.001 0.000 0.207 180 K C 2.024 178.593 176.600 -0.052 0.000 1.049 180 K CA 1.220 57.483 56.287 -0.040 0.000 0.933 180 K CB -0.190 32.287 32.500 -0.038 0.000 0.714 180 K HN 0.222 nan 8.250 nan 0.000 0.438 181 I N 1.615 122.142 120.570 -0.072 0.000 2.091 181 I HA -0.299 3.871 4.170 0.001 0.000 0.239 181 I C 2.591 178.657 176.117 -0.085 0.000 1.061 181 I CA 1.694 62.941 61.300 -0.088 0.000 1.317 181 I CB -1.710 36.218 38.000 -0.121 0.000 1.031 181 I HN 0.245 nan 8.210 nan 0.000 0.401 182 A N 1.270 124.040 122.820 -0.082 0.000 1.870 182 A HA -0.297 4.024 4.320 0.001 0.000 0.219 182 A C 2.389 179.941 177.584 -0.053 0.000 1.224 182 A CA 2.572 54.568 52.037 -0.069 0.000 0.650 182 A CB -0.892 18.083 19.000 -0.042 0.000 0.836 182 A HN 0.431 nan 8.150 nan 0.000 0.454 183 K N -0.964 119.413 120.400 -0.037 0.000 2.063 183 K HA -0.206 4.114 4.320 0.001 0.000 0.208 183 K C 2.139 178.722 176.600 -0.029 0.000 1.048 183 K CA 1.633 57.904 56.287 -0.026 0.000 0.928 183 K CB -0.167 32.322 32.500 -0.019 0.000 0.713 183 K HN 0.730 nan 8.250 nan 0.000 0.442 184 E N 0.598 120.776 120.200 -0.036 0.000 2.204 184 E HA -0.130 4.220 4.350 0.001 0.000 0.194 184 E C 0.898 177.477 176.600 -0.035 0.000 0.989 184 E CA 0.848 57.228 56.400 -0.033 0.000 0.824 184 E CB 0.385 30.063 29.700 -0.037 0.000 0.756 184 E HN 0.042 nan 8.360 nan 0.000 0.477 185 V N 0.784 120.666 119.914 -0.055 0.000 3.380 185 V HA 0.084 4.205 4.120 0.001 0.000 0.307 185 V C 0.167 176.221 176.094 -0.066 0.000 1.434 185 V CA 0.242 62.502 62.300 -0.066 0.000 1.075 185 V CB -0.440 31.314 31.823 -0.114 0.000 0.954 185 V HN 0.324 nan 8.190 nan 0.000 0.444 186 N N 1.026 119.699 118.700 -0.045 0.000 2.714 186 N HA -0.218 4.522 4.740 0.001 0.000 0.253 186 N C -0.646 174.838 175.510 -0.043 0.000 1.024 186 N CA 0.621 53.656 53.050 -0.025 0.000 0.726 186 N CB -1.066 37.423 38.487 0.004 0.000 0.908 186 N HN 0.639 nan 8.380 nan 0.000 0.542 187 I N -0.857 119.667 120.570 -0.078 0.000 3.108 187 I HA 0.333 4.503 4.170 0.001 0.000 0.312 187 I C 0.662 176.750 176.117 -0.048 0.000 1.095 187 I CA -0.923 60.315 61.300 -0.104 0.000 1.000 187 I CB 2.075 39.929 38.000 -0.244 0.000 1.229 187 I HN -0.035 nan 8.210 nan 0.000 0.454 188 T N 2.499 117.041 114.554 -0.019 0.000 2.913 188 T HA 0.265 4.615 4.350 0.001 0.000 0.287 188 T C 1.255 175.973 174.700 0.030 0.000 1.008 188 T CA -0.473 61.638 62.100 0.017 0.000 1.067 188 T CB 1.146 70.038 68.868 0.040 0.000 0.996 188 T HN 0.474 nan 8.240 nan 0.000 0.513 189 R N 1.304 121.844 120.500 0.068 0.000 2.080 189 R HA -0.182 4.158 4.340 0.001 0.000 0.236 189 R C 2.461 178.920 176.300 0.265 0.000 1.137 189 R CA 1.647 57.828 56.100 0.135 0.000 0.943 189 R CB -0.483 29.943 30.300 0.209 0.000 0.846 189 R HN 0.744 nan 8.270 nan 0.000 0.431 190 Q N 0.754 120.687 119.800 0.221 0.000 2.082 190 Q HA -0.225 4.115 4.340 0.001 0.000 0.211 190 Q C 1.706 177.816 176.000 0.182 0.000 1.002 190 Q CA 2.892 58.805 55.803 0.183 0.000 0.868 190 Q CB -0.225 28.553 28.738 0.065 0.000 0.931 190 Q HN 0.343 nan 8.270 nan 0.000 0.414 191 T N 0.222 114.843 114.554 0.112 0.000 2.684 191 T HA -0.141 4.209 4.350 0.001 0.000 0.267 191 T C 1.900 176.636 174.700 0.060 0.000 1.036 191 T CA 1.538 63.687 62.100 0.083 0.000 1.148 191 T CB -0.426 68.467 68.868 0.043 0.000 0.863 191 T HN 0.166 nan 8.240 nan 0.000 0.436 192 V N 0.227 120.149 119.914 0.012 0.000 2.343 192 V HA -0.192 3.928 4.120 0.001 0.000 0.247 192 V C 2.128 178.203 176.094 -0.031 0.000 1.051 192 V CA 1.548 63.805 62.300 -0.073 0.000 1.036 192 V CB -0.838 30.886 31.823 -0.166 0.000 0.654 192 V HN 0.489 nan 8.190 nan 0.000 0.451 193 Y N -0.019 120.294 120.300 0.022 0.000 2.114 193 Y HA -0.257 4.294 4.550 0.001 0.000 0.282 193 Y C 2.854 178.810 175.900 0.094 0.000 1.165 193 Y CA 2.100 60.244 58.100 0.072 0.000 1.148 193 Y CB -0.332 38.134 38.460 0.010 0.000 0.972 193 Y HN 0.034 nan 8.280 nan 0.000 0.504 194 R N 1.251 121.878 120.500 0.211 0.000 2.096 194 R HA -0.213 4.128 4.340 0.001 0.000 0.240 194 R C 1.957 178.347 176.300 0.151 0.000 1.139 194 R CA 2.116 58.306 56.100 0.150 0.000 0.952 194 R CB -0.953 29.420 30.300 0.122 0.000 0.854 194 R HN 0.462 nan 8.270 nan 0.000 0.436 195 I N 0.732 121.371 120.570 0.115 0.000 2.361 195 I HA -0.258 3.912 4.170 0.001 0.000 0.251 195 I C 2.635 178.778 176.117 0.044 0.000 1.133 195 I CA 1.160 62.509 61.300 0.083 0.000 1.413 195 I CB -0.357 37.624 38.000 -0.032 0.000 1.073 195 I HN 0.231 nan 8.210 nan 0.000 0.424 196 K N 1.114 121.551 120.400 0.062 0.000 1.965 196 K HA -0.150 4.170 4.320 0.001 0.000 0.214 196 K C 2.011 178.657 176.600 0.076 0.000 1.042 196 K CA 1.293 57.602 56.287 0.036 0.000 0.950 196 K CB -0.260 32.272 32.500 0.052 0.000 0.733 196 K HN 0.352 nan 8.250 nan 0.000 0.441 197 H N 0.189 119.292 119.070 0.056 0.000 2.566 197 H HA -0.098 4.458 4.556 0.001 0.000 0.285 197 H C 1.141 176.499 175.328 0.050 0.000 1.041 197 H CA 0.642 56.724 56.048 0.057 0.000 1.207 197 H CB 0.240 30.046 29.762 0.074 0.000 1.353 197 H HN 0.431 nan 8.280 nan 0.000 0.604 198 D N 0.456 120.950 120.400 0.157 0.000 2.323 198 D HA -0.091 4.549 4.640 0.001 0.000 0.218 198 D C 0.743 177.098 176.300 0.091 0.000 0.973 198 D CA 0.039 54.112 54.000 0.121 0.000 0.890 198 D CB 0.137 41.019 40.800 0.138 0.000 1.011 198 D HN 0.159 nan 8.370 nan 0.000 0.499 199 N N 0.509 119.250 118.700 0.068 0.000 2.406 199 N HA 0.286 5.026 4.740 0.001 0.000 0.265 199 N C -0.021 175.500 175.510 0.018 0.000 1.203 199 N CA 0.669 53.744 53.050 0.041 0.000 0.945 199 N CB 0.531 39.015 38.487 -0.005 0.000 1.165 199 N HN 0.291 nan 8.380 nan 0.000 0.485 200 G N 0.000 108.816 108.800 0.027 0.000 5.446 200 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 200 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 200 G CA 0.000 45.109 45.100 0.016 0.000 0.502 200 G HN 0.000 nan 8.290 nan 0.000 0.925