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 3izs_1_I DATA FIRST_RESID 1 DATA SEQUENCE MARRPARCYR YQKNKPYPKS RYNRAVPDSK IRIYDLGKKK ATVDEFPLCV DATA SEQUENCE HLVSNELEQL SSEALEAARI CANKYMTTVS GRDAFHLRVR VHPFHVLRIN DATA SEQUENCE KMLSCAGADR LQQGMRGAWG KPHGLAARVD IGQIIFSVRT KDSNKDVVVE DATA SEQUENCE GLRRARYKFP GQQKIILSKK WGFTNLDRPE Y 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 0.000 176.343 176.300 0.071 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.655 32.600 0.091 0.000 1.302 2 A N 2.413 125.295 122.820 0.103 0.000 2.249 2 A HA 0.615 4.934 4.320 -0.001 0.000 0.314 2 A C -0.127 177.495 177.584 0.063 0.000 1.290 2 A CA -0.354 51.739 52.037 0.092 0.000 0.893 2 A CB 0.507 19.591 19.000 0.141 0.000 1.165 2 A HN 0.618 nan 8.150 nan 0.000 0.530 3 R N 1.789 122.309 120.500 0.033 0.000 2.598 3 R HA -0.027 4.313 4.340 -0.001 0.000 0.266 3 R C 0.185 176.466 176.300 -0.032 0.000 0.977 3 R CA 1.134 57.237 56.100 0.005 0.000 1.097 3 R CB 0.263 30.565 30.300 0.003 0.000 0.911 3 R HN 0.858 nan 8.270 nan 0.000 0.419 4 R N 1.715 122.175 120.500 -0.066 0.000 2.507 4 R HA 0.103 4.442 4.340 -0.001 0.000 0.180 4 R C -2.325 173.886 176.300 -0.149 0.000 0.574 4 R CA -0.858 55.160 56.100 -0.137 0.000 0.804 4 R CB -1.101 29.045 30.300 -0.256 0.000 1.231 4 R HN 0.588 nan 8.270 nan 0.000 0.565 5 P HA -0.306 nan 4.420 nan 0.000 0.298 5 P C 0.334 177.602 177.300 -0.053 0.000 1.937 5 P CA 2.391 65.460 63.100 -0.051 0.000 1.742 5 P CB -0.257 31.414 31.700 -0.048 0.000 0.289 6 A N -1.858 120.939 122.820 -0.040 0.000 2.589 6 A HA 0.244 4.564 4.320 -0.001 0.000 0.283 6 A C 1.790 179.293 177.584 -0.136 0.000 1.187 6 A CA 0.195 52.212 52.037 -0.032 0.000 0.957 6 A CB -0.253 18.788 19.000 0.068 0.000 1.175 6 A HN 0.302 nan 8.150 nan 0.000 0.532 7 R N -1.003 119.422 120.500 -0.125 0.000 2.103 7 R HA -0.214 4.126 4.340 -0.001 0.000 0.242 7 R C 2.216 178.454 176.300 -0.104 0.000 1.142 7 R CA 1.878 57.930 56.100 -0.079 0.000 0.960 7 R CB -0.702 29.592 30.300 -0.010 0.000 0.858 7 R HN 0.660 nan 8.270 nan 0.000 0.439 8 C N -0.349 118.807 119.300 -0.240 0.000 2.413 8 C HA -0.138 4.322 4.460 -0.001 0.000 0.276 8 C C 2.080 176.901 174.990 -0.282 0.000 1.248 8 C CA 0.736 59.544 59.018 -0.350 0.000 1.742 8 C CB -0.657 26.656 27.740 -0.712 0.000 2.017 8 C HN 0.478 nan 8.230 nan 0.000 0.481 9 Y N 1.091 121.304 120.300 -0.145 0.000 2.522 9 Y HA 0.192 4.742 4.550 -0.001 0.000 0.277 9 Y C 2.590 178.360 175.900 -0.217 0.000 1.104 9 Y CA 0.982 58.988 58.100 -0.158 0.000 1.260 9 Y CB -0.765 37.608 38.460 -0.144 0.000 1.151 9 Y HN 0.395 nan 8.280 nan 0.000 0.539 10 R N 0.200 120.568 120.500 -0.221 0.000 2.081 10 R HA -0.132 4.208 4.340 -0.001 0.000 0.235 10 R C -0.064 176.038 176.300 -0.329 0.000 1.131 10 R CA 0.876 56.778 56.100 -0.330 0.000 0.960 10 R CB -1.401 28.677 30.300 -0.370 0.000 0.856 10 R HN 0.192 nan 8.270 nan 0.000 0.436 11 Y N 1.994 122.309 120.300 0.024 0.000 2.578 11 Y HA -0.010 4.540 4.550 -0.001 0.000 0.339 11 Y C 0.859 176.768 175.900 0.015 0.000 1.231 11 Y CA -0.502 57.605 58.100 0.012 0.000 1.461 11 Y CB 0.334 38.794 38.460 0.001 0.000 1.323 11 Y HN 0.095 nan 8.280 nan 0.000 0.590 12 Q N 3.488 123.382 119.800 0.157 0.000 3.107 12 Q HA 0.001 4.340 4.340 -0.001 0.000 0.268 12 Q C -0.672 175.383 176.000 0.091 0.000 1.382 12 Q CA -0.558 55.307 55.803 0.103 0.000 0.927 12 Q CB -0.273 28.517 28.738 0.087 0.000 1.755 12 Q HN 0.470 nan 8.270 nan 0.000 0.545 13 K N 2.103 122.545 120.400 0.071 0.000 2.436 13 K HA 0.066 4.385 4.320 -0.001 0.000 0.275 13 K C -0.062 176.567 176.600 0.049 0.000 0.999 13 K CA -0.224 56.087 56.287 0.039 0.000 0.980 13 K CB 0.390 32.912 32.500 0.036 0.000 0.919 13 K HN 0.438 nan 8.250 nan 0.000 0.484 14 N N 1.023 119.749 118.700 0.043 0.000 4.208 14 N HA -0.174 4.566 4.740 -0.001 0.000 0.319 14 N C -1.388 174.182 175.510 0.099 0.000 2.217 14 N CA -0.144 52.932 53.050 0.045 0.000 2.811 14 N CB 0.111 38.599 38.487 0.001 0.000 0.338 14 N HN 0.860 nan 8.380 nan 0.000 0.599 15 K N 4.336 124.768 120.400 0.055 0.000 2.315 15 K HA 0.162 4.482 4.320 -0.001 0.000 0.281 15 K C -1.873 174.779 176.600 0.086 0.000 1.086 15 K CA -0.891 55.425 56.287 0.048 0.000 1.042 15 K CB 0.349 32.856 32.500 0.012 0.000 0.949 15 K HN 0.213 nan 8.250 nan 0.000 0.450 16 P HA -0.115 nan 4.420 nan 0.000 0.264 16 P C -0.912 176.429 177.300 0.068 0.000 1.193 16 P CA 0.250 63.429 63.100 0.130 0.000 0.763 16 P CB 0.216 31.866 31.700 -0.084 0.000 0.810 17 Y N 2.953 123.207 120.300 -0.077 0.000 3.091 17 Y HA -0.156 4.394 4.550 -0.001 0.000 0.189 17 Y C -1.835 174.118 175.900 0.089 0.000 1.520 17 Y CA 0.765 58.869 58.100 0.007 0.000 1.121 17 Y CB -1.328 37.152 38.460 0.033 0.000 1.411 17 Y HN 0.452 nan 8.280 nan 0.000 0.459 18 P HA 0.103 nan 4.420 nan 0.000 0.409 18 P C -0.801 176.458 177.300 -0.067 0.000 1.396 18 P CA -0.261 62.756 63.100 -0.138 0.000 1.697 18 P CB 0.523 32.229 31.700 0.011 0.000 1.767 19 K N 0.680 120.990 120.400 -0.151 0.000 2.504 19 K HA 0.094 4.413 4.320 -0.001 0.000 0.278 19 K C 1.143 177.819 176.600 0.127 0.000 1.025 19 K CA 0.364 56.632 56.287 -0.031 0.000 1.093 19 K CB 0.097 32.474 32.500 -0.205 0.000 0.873 19 K HN 0.019 nan 8.250 nan 0.000 0.483 20 S N 3.350 119.139 115.700 0.147 0.000 2.383 20 S HA -0.168 4.301 4.470 -0.001 0.000 0.229 20 S C 1.708 176.362 174.600 0.089 0.000 1.030 20 S CA 1.072 59.341 58.200 0.114 0.000 1.002 20 S CB -0.123 63.115 63.200 0.062 0.000 0.829 20 S HN 0.539 nan 8.310 nan 0.000 0.467 21 R N 0.191 120.733 120.500 0.070 0.000 2.096 21 R HA -0.053 4.287 4.340 -0.001 0.000 0.235 21 R C 0.891 177.113 176.300 -0.130 0.000 1.127 21 R CA 1.296 57.311 56.100 -0.142 0.000 0.968 21 R CB -0.317 29.681 30.300 -0.505 0.000 0.861 21 R HN 0.528 nan 8.270 nan 0.000 0.440 22 Y N -0.625 119.616 120.300 -0.099 0.000 2.645 22 Y HA 0.191 4.740 4.550 -0.001 0.000 0.307 22 Y C -0.162 175.658 175.900 -0.133 0.000 1.151 22 Y CA -0.347 57.669 58.100 -0.140 0.000 1.291 22 Y CB 0.148 38.519 38.460 -0.148 0.000 1.135 22 Y HN 0.033 nan 8.280 nan 0.000 0.523 23 N N 0.573 119.307 118.700 0.056 0.000 3.409 23 N HA 0.049 4.788 4.740 -0.001 0.000 0.169 23 N C -0.989 174.579 175.510 0.096 0.000 1.443 23 N CA -0.391 52.706 53.050 0.078 0.000 0.933 23 N CB 0.392 38.852 38.487 -0.045 0.000 1.669 23 N HN 0.134 nan 8.380 nan 0.000 0.640 24 R N 1.721 122.294 120.500 0.123 0.000 2.623 24 R HA 0.441 4.780 4.340 -0.001 0.000 0.271 24 R C 0.340 176.708 176.300 0.114 0.000 1.043 24 R CA 1.129 57.295 56.100 0.110 0.000 1.083 24 R CB 0.406 30.770 30.300 0.106 0.000 0.974 24 R HN 0.496 nan 8.270 nan 0.000 0.436 25 A N 2.608 125.482 122.820 0.091 0.000 2.876 25 A HA -0.148 4.172 4.320 -0.001 0.000 0.287 25 A C 0.135 177.765 177.584 0.077 0.000 1.455 25 A CA 0.620 52.704 52.037 0.078 0.000 0.744 25 A CB -1.947 17.093 19.000 0.067 0.000 1.041 25 A HN 0.566 nan 8.150 nan 0.000 0.500 26 V N 0.855 120.817 119.914 0.080 0.000 2.740 26 V HA 0.417 4.537 4.120 -0.001 0.000 0.303 26 V C -1.402 174.724 176.094 0.054 0.000 1.054 26 V CA -0.805 61.532 62.300 0.062 0.000 1.106 26 V CB 0.691 32.536 31.823 0.037 0.000 0.957 26 V HN 0.554 nan 8.190 nan 0.000 0.486 27 P HA 0.234 nan 4.420 nan 0.000 0.271 27 P C -0.796 176.530 177.300 0.044 0.000 1.216 27 P CA -0.318 62.803 63.100 0.034 0.000 0.771 27 P CB 0.305 32.016 31.700 0.019 0.000 0.864 28 D N -0.115 120.319 120.400 0.057 0.000 2.405 28 D HA -0.005 4.634 4.640 -0.001 0.000 0.232 28 D C 0.389 176.738 176.300 0.081 0.000 1.240 28 D CA 0.444 54.491 54.000 0.078 0.000 0.881 28 D CB 0.008 40.846 40.800 0.063 0.000 1.222 28 D HN 0.087 nan 8.370 nan 0.000 0.482 29 S N -0.270 115.500 115.700 0.117 0.000 2.474 29 S HA 0.136 4.605 4.470 -0.001 0.000 0.276 29 S C 0.401 175.035 174.600 0.057 0.000 1.227 29 S CA -0.582 57.676 58.200 0.097 0.000 1.050 29 S CB 0.388 63.676 63.200 0.146 0.000 0.939 29 S HN 0.280 nan 8.310 nan 0.000 0.490 30 K N 3.999 124.417 120.400 0.030 0.000 2.374 30 K HA 0.376 4.696 4.320 -0.001 0.000 0.196 30 K C -0.079 176.512 176.600 -0.015 0.000 1.023 30 K CA 0.084 56.379 56.287 0.013 0.000 1.103 30 K CB 0.114 32.624 32.500 0.018 0.000 0.848 30 K HN 0.625 nan 8.250 nan 0.000 0.528 31 I N 1.540 122.089 120.570 -0.035 0.000 2.436 31 I HA 0.059 4.229 4.170 -0.001 0.000 0.289 31 I C 1.639 177.620 176.117 -0.228 0.000 1.083 31 I CA -0.051 61.178 61.300 -0.118 0.000 1.372 31 I CB 0.887 38.817 38.000 -0.117 0.000 1.408 31 I HN 0.153 nan 8.210 nan 0.000 0.516 32 R N 6.030 126.421 120.500 -0.181 0.000 2.081 32 R HA 0.084 4.423 4.340 -0.001 0.000 0.235 32 R C 0.452 176.616 176.300 -0.227 0.000 1.131 32 R CA 1.373 57.379 56.100 -0.156 0.000 0.960 32 R CB 0.376 30.618 30.300 -0.096 0.000 0.856 32 R HN 0.701 nan 8.270 nan 0.000 0.436 33 I N -2.682 117.681 120.570 -0.345 0.000 2.947 33 I HA 0.069 4.238 4.170 -0.001 0.000 0.301 33 I C -0.767 175.046 176.117 -0.507 0.000 1.453 33 I CA -0.883 60.178 61.300 -0.397 0.000 0.984 33 I CB 1.410 39.319 38.000 -0.150 0.000 1.333 33 I HN -0.011 nan 8.210 nan 0.000 0.475 34 Y N 1.219 121.556 120.300 0.062 0.000 2.266 34 Y HA 0.224 4.774 4.550 -0.001 0.000 0.294 34 Y C 0.400 176.336 175.900 0.060 0.000 1.127 34 Y CA 0.004 58.151 58.100 0.078 0.000 1.140 34 Y CB 0.090 38.616 38.460 0.111 0.000 1.071 34 Y HN 0.411 nan 8.280 nan 0.000 0.525 35 D N 0.565 121.070 120.400 0.175 0.000 2.255 35 D HA 0.478 5.117 4.640 -0.001 0.000 0.249 35 D C -0.835 175.487 176.300 0.035 0.000 1.078 35 D CA 0.213 54.271 54.000 0.097 0.000 0.896 35 D CB 1.166 42.025 40.800 0.098 0.000 1.194 35 D HN -0.005 nan 8.370 nan 0.000 0.429 36 L N 0.880 122.108 121.223 0.008 0.000 2.415 36 L HA 0.644 4.984 4.340 -0.001 0.000 0.256 36 L C 0.859 177.716 176.870 -0.021 0.000 1.010 36 L CA -0.482 54.347 54.840 -0.019 0.000 0.826 36 L CB 1.979 44.008 42.059 -0.051 0.000 1.405 36 L HN 0.656 nan 8.230 nan 0.000 0.410 37 G N 1.398 110.188 108.800 -0.016 0.000 2.509 37 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.256 37 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.256 37 G C -0.251 174.664 174.900 0.023 0.000 1.152 37 G CA -0.240 44.856 45.100 -0.007 0.000 0.951 37 G HN 0.543 nan 8.290 nan 0.000 0.559 38 K N 2.222 122.653 120.400 0.052 0.000 2.021 38 K HA 0.149 4.468 4.320 -0.001 0.000 0.238 38 K C 1.887 178.545 176.600 0.096 0.000 1.149 38 K CA 0.636 56.981 56.287 0.096 0.000 1.105 38 K CB 0.227 32.839 32.500 0.186 0.000 1.246 38 K HN 0.636 nan 8.250 nan 0.000 0.307 39 K N 1.077 121.517 120.400 0.067 0.000 2.097 39 K HA -0.166 4.154 4.320 -0.001 0.000 0.206 39 K C 0.261 176.907 176.600 0.076 0.000 1.049 39 K CA 1.177 57.505 56.287 0.068 0.000 0.933 39 K CB -0.012 32.519 32.500 0.052 0.000 0.717 39 K HN 0.115 nan 8.250 nan 0.000 0.442 40 K N 1.746 122.188 120.400 0.068 0.000 3.245 40 K HA 0.183 4.503 4.320 -0.001 0.000 0.285 40 K C -0.741 175.906 176.600 0.078 0.000 1.156 40 K CA -0.078 56.247 56.287 0.063 0.000 1.162 40 K CB 0.299 32.828 32.500 0.048 0.000 1.365 40 K HN 0.332 nan 8.250 nan 0.000 0.316 41 A N 0.281 123.166 122.820 0.109 0.000 2.491 41 A HA 0.250 4.569 4.320 -0.001 0.000 0.293 41 A C -0.282 177.393 177.584 0.152 0.000 1.047 41 A CA -0.719 51.393 52.037 0.126 0.000 0.735 41 A CB 1.289 20.414 19.000 0.208 0.000 1.281 41 A HN 0.181 nan 8.150 nan 0.000 0.398 42 T N 0.808 115.417 114.554 0.091 0.000 2.855 42 T HA 0.234 4.584 4.350 -0.001 0.000 0.314 42 T C 1.621 176.421 174.700 0.167 0.000 1.077 42 T CA 0.485 62.645 62.100 0.101 0.000 1.095 42 T CB 0.309 69.208 68.868 0.051 0.000 0.987 42 T HN 0.848 nan 8.240 nan 0.000 0.546 43 V N 2.899 122.932 119.914 0.199 0.000 2.490 43 V HA -0.106 4.013 4.120 -0.001 0.000 0.250 43 V C 2.211 178.449 176.094 0.240 0.000 1.061 43 V CA 1.918 64.398 62.300 0.299 0.000 1.064 43 V CB -0.467 31.480 31.823 0.208 0.000 0.670 43 V HN 0.828 nan 8.190 nan 0.000 0.461 44 D N -0.493 119.950 120.400 0.071 0.000 2.312 44 D HA -0.127 4.512 4.640 -0.001 0.000 0.211 44 D C 2.075 178.322 176.300 -0.088 0.000 0.964 44 D CA 0.479 54.488 54.000 0.016 0.000 0.877 44 D CB 0.007 40.814 40.800 0.012 0.000 0.924 44 D HN 0.443 nan 8.370 nan 0.000 0.515 45 E N 0.538 120.553 120.200 -0.308 0.000 2.106 45 E HA -0.095 4.254 4.350 -0.001 0.000 0.192 45 E C 0.116 176.484 176.600 -0.387 0.000 0.984 45 E CA 0.241 56.373 56.400 -0.447 0.000 0.806 45 E CB 0.015 29.284 29.700 -0.719 0.000 0.750 45 E HN 0.239 nan 8.360 nan 0.000 0.458 46 F N 1.977 121.953 119.950 0.043 0.000 2.502 46 F HA 0.094 4.621 4.527 -0.001 0.000 0.371 46 F C -1.101 174.726 175.800 0.044 0.000 1.083 46 F CA -1.540 56.485 58.000 0.042 0.000 1.174 46 F CB 0.716 39.744 39.000 0.046 0.000 1.096 46 F HN 0.025 nan 8.300 nan 0.000 0.545 47 P HA 0.019 nan 4.420 nan 0.000 0.235 47 P C -0.159 177.213 177.300 0.120 0.000 1.177 47 P CA 0.633 63.807 63.100 0.123 0.000 0.785 47 P CB 0.754 32.506 31.700 0.087 0.000 0.885 48 L N -0.001 121.303 121.223 0.136 0.000 2.346 48 L HA 0.531 4.871 4.340 -0.001 0.000 0.276 48 L C -1.228 175.686 176.870 0.073 0.000 1.006 48 L CA -0.805 54.085 54.840 0.084 0.000 0.817 48 L CB 1.996 44.095 42.059 0.066 0.000 1.272 48 L HN -0.154 nan 8.230 nan 0.000 0.421 49 C N 5.701 125.013 119.300 0.020 0.000 2.397 49 C HA 0.825 5.284 4.460 -0.001 0.000 0.325 49 C C -0.665 174.269 174.990 -0.092 0.000 1.201 49 C CA -0.497 58.511 59.018 -0.017 0.000 1.377 49 C CB 0.684 28.417 27.740 -0.012 0.000 2.038 49 C HN 0.744 nan 8.230 nan 0.000 0.457 50 V N 3.966 123.870 119.914 -0.017 0.000 2.715 50 V HA 0.720 4.840 4.120 -0.001 0.000 0.310 50 V C -0.641 175.569 176.094 0.193 0.000 1.054 50 V CA -0.334 61.977 62.300 0.018 0.000 0.928 50 V CB 1.529 33.382 31.823 0.049 0.000 1.007 50 V HN 0.989 nan 8.190 nan 0.000 0.437 51 H N 2.611 121.714 119.070 0.054 0.000 2.894 51 H HA 0.769 5.324 4.556 -0.001 0.000 0.368 51 H C -1.514 173.852 175.328 0.063 0.000 1.181 51 H CA -0.984 55.100 56.048 0.060 0.000 1.146 51 H CB 2.621 32.401 29.762 0.029 0.000 1.839 51 H HN 0.687 nan 8.280 nan 0.000 0.557 52 L N 2.821 124.136 121.223 0.154 0.000 2.376 52 L HA 0.421 4.760 4.340 -0.001 0.000 0.275 52 L C -1.259 175.583 176.870 -0.047 0.000 0.987 52 L CA -0.731 54.154 54.840 0.074 0.000 0.828 52 L CB 1.320 43.459 42.059 0.132 0.000 1.249 52 L HN 0.465 nan 8.230 nan 0.000 0.409 53 V N 1.582 121.472 119.914 -0.039 0.000 2.656 53 V HA 0.706 4.825 4.120 -0.001 0.000 0.307 53 V C 0.053 176.094 176.094 -0.089 0.000 1.051 53 V CA -0.596 61.658 62.300 -0.077 0.000 0.893 53 V CB 1.481 33.284 31.823 -0.033 0.000 0.999 53 V HN 0.799 nan 8.190 nan 0.000 0.426 54 S N 2.669 118.293 115.700 -0.126 0.000 2.576 54 S HA 0.316 4.785 4.470 -0.001 0.000 0.276 54 S C 0.897 175.457 174.600 -0.066 0.000 1.339 54 S CA -0.366 57.763 58.200 -0.118 0.000 1.039 54 S CB 0.440 63.549 63.200 -0.152 0.000 0.902 54 S HN 0.893 nan 8.310 nan 0.000 0.516 55 N N 2.424 121.098 118.700 -0.045 0.000 2.356 55 N HA 0.178 4.918 4.740 -0.001 0.000 0.178 55 N C -0.144 175.354 175.510 -0.019 0.000 1.075 55 N CA 0.374 53.409 53.050 -0.024 0.000 0.889 55 N CB 0.356 38.838 38.487 -0.008 0.000 0.999 55 N HN 0.652 nan 8.380 nan 0.000 0.464 56 E N -0.130 120.054 120.200 -0.028 0.000 2.359 56 E HA 0.369 4.719 4.350 -0.001 0.000 0.266 56 E C -1.027 175.558 176.600 -0.025 0.000 0.920 56 E CA -0.755 55.637 56.400 -0.012 0.000 0.788 56 E CB 2.562 32.263 29.700 0.003 0.000 1.279 56 E HN -0.106 nan 8.360 nan 0.000 0.438 57 L N 2.001 123.222 121.223 -0.002 0.000 2.262 57 L HA 0.400 4.740 4.340 -0.001 0.000 0.288 57 L C -0.801 176.072 176.870 0.005 0.000 1.035 57 L CA 0.075 54.913 54.840 -0.003 0.000 0.820 57 L CB 0.276 42.343 42.059 0.013 0.000 1.204 57 L HN 0.557 nan 8.230 nan 0.000 0.424 58 E N 3.353 123.538 120.200 -0.024 0.000 2.446 58 E HA 0.340 4.689 4.350 -0.001 0.000 0.276 58 E C -1.495 175.089 176.600 -0.027 0.000 0.969 58 E CA -0.890 55.489 56.400 -0.035 0.000 0.800 58 E CB 2.324 31.982 29.700 -0.071 0.000 1.341 58 E HN 0.520 nan 8.360 nan 0.000 0.460 59 Q N 1.491 121.271 119.800 -0.033 0.000 2.372 59 Q HA 0.392 4.732 4.340 -0.001 0.000 0.259 59 Q C -0.650 175.311 176.000 -0.065 0.000 0.993 59 Q CA -0.297 55.487 55.803 -0.032 0.000 0.854 59 Q CB 1.187 29.900 28.738 -0.043 0.000 1.231 59 Q HN 0.246 nan 8.270 nan 0.000 0.462 60 L N 2.112 123.290 121.223 -0.074 0.000 2.305 60 L HA 0.279 4.619 4.340 -0.001 0.000 0.281 60 L C 0.760 177.580 176.870 -0.084 0.000 1.085 60 L CA -0.574 54.224 54.840 -0.070 0.000 0.813 60 L CB 1.029 43.031 42.059 -0.096 0.000 1.157 60 L HN 0.632 nan 8.230 nan 0.000 0.436 61 S N 0.964 116.617 115.700 -0.078 0.000 2.568 61 S HA -0.025 4.445 4.470 -0.001 0.000 0.282 61 S C 1.184 175.750 174.600 -0.056 0.000 1.338 61 S CA -0.119 58.006 58.200 -0.125 0.000 1.045 61 S CB 1.474 64.617 63.200 -0.095 0.000 0.873 61 S HN 0.695 nan 8.310 nan 0.000 0.516 62 S N 1.465 117.123 115.700 -0.069 0.000 2.368 62 S HA -0.145 4.325 4.470 -0.001 0.000 0.225 62 S C 1.658 176.268 174.600 0.017 0.000 1.030 62 S CA 1.656 59.845 58.200 -0.018 0.000 0.999 62 S CB -0.733 62.454 63.200 -0.021 0.000 0.844 62 S HN 0.820 nan 8.310 nan 0.000 0.459 63 E N 1.303 121.512 120.200 0.015 0.000 2.058 63 E HA -0.002 4.347 4.350 -0.001 0.000 0.194 63 E C 2.297 178.933 176.600 0.060 0.000 0.997 63 E CA 1.301 57.723 56.400 0.037 0.000 0.801 63 E CB -0.646 29.076 29.700 0.037 0.000 0.746 63 E HN 0.555 nan 8.360 nan 0.000 0.450 64 A N 0.794 123.657 122.820 0.072 0.000 1.908 64 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 64 A C 2.094 179.784 177.584 0.177 0.000 1.181 64 A CA 1.092 53.201 52.037 0.120 0.000 0.627 64 A CB -0.601 18.483 19.000 0.140 0.000 0.818 64 A HN 0.201 nan 8.150 nan 0.000 0.445 65 L N -0.374 120.937 121.223 0.147 0.000 2.012 65 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 65 L C 2.577 179.565 176.870 0.196 0.000 1.073 65 L CA 2.617 57.566 54.840 0.181 0.000 0.748 65 L CB -1.213 40.912 42.059 0.109 0.000 0.891 65 L HN 0.592 nan 8.230 nan 0.000 0.431 66 E N -0.167 120.102 120.200 0.115 0.000 2.072 66 E HA -0.145 4.205 4.350 -0.001 0.000 0.191 66 E C 2.115 178.763 176.600 0.080 0.000 0.985 66 E CA 1.545 57.991 56.400 0.076 0.000 0.801 66 E CB -0.095 29.624 29.700 0.032 0.000 0.750 66 E HN 0.363 nan 8.360 nan 0.000 0.452 67 A N 0.864 123.736 122.820 0.086 0.000 1.902 67 A HA -0.050 4.269 4.320 -0.001 0.000 0.217 67 A C 2.459 180.099 177.584 0.093 0.000 1.181 67 A CA 2.212 54.293 52.037 0.073 0.000 0.623 67 A CB -1.100 17.938 19.000 0.064 0.000 0.818 67 A HN 0.392 nan 8.150 nan 0.000 0.443 68 A N -0.630 122.286 122.820 0.159 0.000 1.877 68 A HA -0.167 4.153 4.320 -0.001 0.000 0.216 68 A C 2.313 180.014 177.584 0.195 0.000 1.186 68 A CA 1.659 53.825 52.037 0.213 0.000 0.620 68 A CB -0.514 18.741 19.000 0.426 0.000 0.822 68 A HN 0.475 nan 8.150 nan 0.000 0.443 69 R N -0.851 119.767 120.500 0.196 0.000 2.092 69 R HA -0.090 4.249 4.340 -0.001 0.000 0.231 69 R C 1.952 178.210 176.300 -0.072 0.000 1.119 69 R CA 1.591 57.666 56.100 -0.041 0.000 0.970 69 R CB -0.398 29.921 30.300 0.030 0.000 0.864 69 R HN 0.475 nan 8.270 nan 0.000 0.440 70 I N 0.467 121.032 120.570 -0.008 0.000 2.315 70 I HA -0.268 3.901 4.170 -0.001 0.000 0.248 70 I C 2.412 178.529 176.117 0.001 0.000 1.117 70 I CA 1.059 62.351 61.300 -0.013 0.000 1.404 70 I CB -0.479 37.520 38.000 -0.002 0.000 1.071 70 I HN 0.229 nan 8.210 nan 0.000 0.419 71 C N 0.243 119.555 119.300 0.021 0.000 2.429 71 C HA -0.119 4.340 4.460 -0.001 0.000 0.277 71 C C 3.090 178.109 174.990 0.047 0.000 1.262 71 C CA 1.079 60.120 59.018 0.038 0.000 1.733 71 C CB -1.553 26.214 27.740 0.045 0.000 2.010 71 C HN 0.624 nan 8.230 nan 0.000 0.483 72 A N 0.093 122.918 122.820 0.009 0.000 1.902 72 A HA -0.240 4.080 4.320 -0.001 0.000 0.217 72 A C 2.170 179.754 177.584 -0.000 0.000 1.181 72 A CA 2.040 54.069 52.037 -0.013 0.000 0.623 72 A CB -1.081 17.831 19.000 -0.146 0.000 0.818 72 A HN 0.823 nan 8.150 nan 0.000 0.443 73 N N -0.357 118.316 118.700 -0.044 0.000 2.120 73 N HA -0.216 4.524 4.740 -0.001 0.000 0.188 73 N C 1.909 177.416 175.510 -0.004 0.000 1.024 73 N CA 1.692 54.719 53.050 -0.038 0.000 0.852 73 N CB -0.165 38.286 38.487 -0.060 0.000 1.003 73 N HN 0.594 nan 8.380 nan 0.000 0.424 74 K N -0.292 120.118 120.400 0.015 0.000 2.057 74 K HA -0.216 4.103 4.320 -0.001 0.000 0.207 74 K C 2.052 178.661 176.600 0.015 0.000 1.049 74 K CA 1.199 57.494 56.287 0.014 0.000 0.931 74 K CB -0.349 32.165 32.500 0.022 0.000 0.714 74 K HN 0.203 nan 8.250 nan 0.000 0.440 75 Y N 0.902 121.187 120.300 -0.024 0.000 2.181 75 Y HA -0.186 4.364 4.550 -0.001 0.000 0.288 75 Y C 2.061 177.949 175.900 -0.020 0.000 1.146 75 Y CA 2.062 60.152 58.100 -0.017 0.000 1.164 75 Y CB -0.029 38.425 38.460 -0.010 0.000 0.982 75 Y HN 0.053 nan 8.280 nan 0.000 0.515 76 M N -1.747 117.895 119.600 0.070 0.000 2.086 76 M HA -0.244 4.236 4.480 -0.001 0.000 0.261 76 M C 2.294 178.563 176.300 -0.051 0.000 1.067 76 M CA 2.292 57.598 55.300 0.009 0.000 1.116 76 M CB -0.621 31.980 32.600 0.001 0.000 1.348 76 M HN 0.133 nan 8.290 nan 0.000 0.407 77 T N -1.184 113.338 114.554 -0.053 0.000 3.043 77 T HA -0.073 4.276 4.350 -0.001 0.000 0.263 77 T C 1.746 176.401 174.700 -0.074 0.000 1.094 77 T CA 1.471 63.540 62.100 -0.052 0.000 1.127 77 T CB -0.084 68.761 68.868 -0.038 0.000 0.905 77 T HN 0.368 nan 8.240 nan 0.000 0.490 78 T N 0.232 114.715 114.554 -0.118 0.000 2.851 78 T HA 0.016 4.365 4.350 -0.001 0.000 0.262 78 T C 1.808 176.410 174.700 -0.163 0.000 1.043 78 T CA 1.232 63.247 62.100 -0.142 0.000 1.140 78 T CB -0.215 68.552 68.868 -0.169 0.000 0.872 78 T HN 0.205 nan 8.240 nan 0.000 0.446 79 V N 0.473 120.251 119.914 -0.227 0.000 2.446 79 V HA 0.069 4.189 4.120 -0.001 0.000 0.244 79 V C 2.436 178.475 176.094 -0.091 0.000 1.039 79 V CA 1.706 63.894 62.300 -0.187 0.000 1.045 79 V CB -0.256 31.412 31.823 -0.259 0.000 0.681 79 V HN 0.420 nan 8.190 nan 0.000 0.459 80 S N -1.054 114.605 115.700 -0.068 0.000 2.556 80 S HA 0.402 4.872 4.470 -0.001 0.000 0.216 80 S C 0.938 175.525 174.600 -0.021 0.000 0.970 80 S CA 0.603 58.787 58.200 -0.027 0.000 0.912 80 S CB -0.657 62.538 63.200 -0.008 0.000 0.790 80 S HN 1.006 nan 8.310 nan 0.000 0.504 81 G N 2.202 110.981 108.800 -0.036 0.000 2.877 81 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.279 81 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.279 81 G C 0.440 175.330 174.900 -0.018 0.000 1.431 81 G CA 0.029 45.113 45.100 -0.026 0.000 0.883 81 G HN 0.591 nan 8.290 nan 0.000 0.547 82 R N -0.866 119.627 120.500 -0.013 0.000 2.081 82 R HA 0.178 4.517 4.340 -0.001 0.000 0.235 82 R C 1.383 177.684 176.300 0.002 0.000 1.131 82 R CA 2.217 58.312 56.100 -0.008 0.000 0.960 82 R CB -0.644 29.652 30.300 -0.006 0.000 0.856 82 R HN 1.129 nan 8.270 nan 0.000 0.436 83 D N 1.078 121.484 120.400 0.011 0.000 2.772 83 D HA 0.616 5.256 4.640 -0.001 0.000 0.273 83 D C 0.456 176.778 176.300 0.037 0.000 1.233 83 D CA 0.142 54.157 54.000 0.025 0.000 0.984 83 D CB 0.656 nan 40.800 nan 0.000 1.000 83 D HN 0.600 nan 8.370 nan 0.000 0.514 84 A N 0.006 122.844 122.820 0.029 0.000 2.911 84 A HA 0.806 5.126 4.320 -0.001 0.000 0.202 84 A C 1.420 179.044 177.584 0.067 0.000 2.026 84 A CA 0.622 52.678 52.037 0.033 0.000 0.923 84 A CB -0.700 nan 19.000 nan 0.000 1.859 84 A HN 1.242 nan 8.150 nan 0.000 0.782 85 F N -2.190 117.774 119.950 0.024 0.000 2.261 85 F HA 0.571 5.098 4.527 -0.001 0.000 0.228 85 F C 0.952 176.650 175.800 -0.171 0.000 0.816 85 F CA 0.342 58.312 58.000 -0.051 0.000 1.114 85 F CB -0.707 nan 39.000 nan 0.000 2.090 85 F HN 1.421 nan 8.300 nan 0.000 0.634 86 H N -1.518 117.294 119.070 -0.430 0.000 2.947 86 H HA 0.897 5.453 4.556 -0.001 0.000 0.354 86 H C -1.200 173.989 175.328 -0.231 0.000 1.085 86 H CA -0.454 55.427 56.048 -0.279 0.000 1.253 86 H CB 0.389 nan 29.762 nan 0.000 1.757 86 H HN 2.311 nan 8.280 nan 0.000 0.523 87 L N 1.544 122.702 121.223 -0.109 0.000 2.362 87 L HA 0.984 5.324 4.340 -0.001 0.000 0.271 87 L C 0.204 177.075 176.870 0.002 0.000 1.002 87 L CA -1.178 53.623 54.840 -0.065 0.000 0.818 87 L CB 1.419 nan 42.059 nan 0.000 1.298 87 L HN 1.128 nan 8.230 nan 0.000 0.420 88 R N 1.903 122.436 120.500 0.055 0.000 2.513 88 R HA 0.737 5.076 4.340 -0.001 0.000 0.301 88 R C -1.312 175.100 176.300 0.185 0.000 0.968 88 R CA -0.505 55.661 56.100 0.110 0.000 0.872 88 R CB 2.007 32.366 30.300 0.099 0.000 1.177 88 R HN 0.692 nan 8.270 nan 0.000 0.444 89 V N 6.059 126.128 119.914 0.259 0.000 2.485 89 V HA -0.014 4.105 4.120 -0.001 0.000 0.287 89 V C 1.551 177.761 176.094 0.194 0.000 1.022 89 V CA 0.149 62.666 62.300 0.360 0.000 1.067 89 V CB 0.785 32.873 31.823 0.442 0.000 0.967 89 V HN 0.825 nan 8.190 nan 0.000 0.479 90 R N 5.676 126.233 120.500 0.096 0.000 2.081 90 R HA -0.046 4.294 4.340 -0.001 0.000 0.235 90 R C 0.227 176.514 176.300 -0.021 0.000 1.131 90 R CA 1.564 57.657 56.100 -0.011 0.000 0.960 90 R CB -0.235 30.053 30.300 -0.020 0.000 0.856 90 R HN 0.443 nan 8.270 nan 0.000 0.436 91 V N 2.672 122.575 119.914 -0.019 0.000 2.378 91 V HA 0.233 4.353 4.120 -0.001 0.000 0.288 91 V C -0.254 175.865 176.094 0.042 0.000 1.016 91 V CA -1.047 61.241 62.300 -0.020 0.000 0.840 91 V CB 0.925 32.701 31.823 -0.078 0.000 0.994 91 V HN 0.405 nan 8.190 nan 0.000 0.431 92 H N 7.611 126.624 119.070 -0.095 0.000 2.603 92 H HA 0.372 4.928 4.556 -0.001 0.000 0.370 92 H C -2.403 172.942 175.328 0.029 0.000 1.225 92 H CA -1.676 54.295 56.048 -0.127 0.000 1.410 92 H CB 2.221 31.754 29.762 -0.382 0.000 1.495 92 H HN 0.372 nan 8.280 nan 0.000 0.602 93 P HA 0.181 nan 4.420 nan 0.000 0.241 93 P C -1.262 176.168 177.300 0.217 0.000 1.696 93 P CA -0.246 62.865 63.100 0.018 0.000 1.175 93 P CB -0.582 31.096 31.700 -0.036 0.000 1.551 94 F N 3.055 123.076 119.950 0.118 0.000 2.646 94 F HA 0.283 4.810 4.527 -0.000 0.000 0.336 94 F C -0.531 175.328 175.800 0.099 0.000 1.437 94 F CA -0.413 57.658 58.000 0.119 0.000 1.142 94 F CB 0.460 39.548 39.000 0.148 0.000 1.530 94 F HN 0.277 nan 8.300 nan 0.000 0.591 95 H N 1.275 120.248 119.070 -0.162 0.000 2.529 95 H HA 0.637 5.193 4.556 -0.000 0.000 0.348 95 H C -1.224 173.968 175.328 -0.227 0.000 1.079 95 H CA -0.758 55.205 56.048 -0.142 0.000 1.198 95 H CB 2.003 31.730 29.762 -0.058 0.000 1.521 95 H HN 0.059 nan 8.280 nan 0.000 0.514 96 V N 6.712 126.638 119.914 0.021 0.000 2.439 96 V HA 0.230 4.350 4.120 -0.001 0.000 0.282 96 V C 0.287 176.436 176.094 0.092 0.000 1.039 96 V CA -0.676 61.599 62.300 -0.042 0.000 0.913 96 V CB 1.270 33.041 31.823 -0.086 0.000 0.983 96 V HN 0.552 nan 8.190 nan 0.000 0.460 97 L N 6.018 127.251 121.223 0.016 0.000 2.272 97 L HA 0.549 4.889 4.340 -0.001 0.000 0.289 97 L C 0.401 177.346 176.870 0.125 0.000 1.032 97 L CA -0.410 54.443 54.840 0.021 0.000 0.810 97 L CB 0.956 42.976 42.059 -0.065 0.000 1.205 97 L HN 0.539 nan 8.230 nan 0.000 0.422 98 R N 4.486 125.030 120.500 0.074 0.000 2.357 98 R HA 0.727 5.067 4.340 -0.001 0.000 0.296 98 R C -0.837 175.534 176.300 0.119 0.000 1.052 98 R CA -0.311 55.836 56.100 0.079 0.000 0.988 98 R CB 1.232 31.501 30.300 -0.052 0.000 1.025 98 R HN 0.533 nan 8.270 nan 0.000 0.469 99 I N 1.393 122.064 120.570 0.168 0.000 2.752 99 I HA 0.162 4.332 4.170 -0.001 0.000 0.295 99 I C -0.476 175.721 176.117 0.133 0.000 1.219 99 I CA -1.021 60.365 61.300 0.143 0.000 1.030 99 I CB 2.298 40.396 38.000 0.164 0.000 1.259 99 I HN 0.473 nan 8.210 nan 0.000 0.423 100 N N 5.007 123.756 118.700 0.082 0.000 2.447 100 N HA 0.103 4.843 4.740 -0.001 0.000 0.263 100 N C -0.667 174.882 175.510 0.066 0.000 1.226 100 N CA 0.283 53.370 53.050 0.063 0.000 0.906 100 N CB 0.911 39.422 38.487 0.039 0.000 1.060 100 N HN 0.429 nan 8.380 nan 0.000 0.468 101 K N 3.620 124.050 120.400 0.049 0.000 2.533 101 K HA 0.235 4.554 4.320 -0.001 0.000 0.207 101 K C -0.287 176.329 176.600 0.026 0.000 1.052 101 K CA -0.538 55.776 56.287 0.044 0.000 1.030 101 K CB 0.515 33.024 32.500 0.014 0.000 1.522 101 K HN 0.407 nan 8.250 nan 0.000 0.543 102 M N 2.015 121.633 119.600 0.030 0.000 2.347 102 M HA -0.224 4.255 4.480 -0.001 0.000 0.198 102 M C 0.176 176.482 176.300 0.011 0.000 0.549 102 M CA 0.330 55.643 55.300 0.021 0.000 0.481 102 M CB -2.747 29.867 32.600 0.024 0.000 1.393 102 M HN 0.644 nan 8.290 nan 0.000 0.905 103 L N -1.233 119.996 121.223 0.009 0.000 4.521 103 L HA -0.378 3.962 4.340 -0.001 0.000 0.053 103 L C 1.044 177.914 176.870 0.001 0.000 3.041 103 L CA 2.782 57.624 54.840 0.004 0.000 1.670 103 L CB -1.556 40.506 42.059 0.004 0.000 2.794 103 L HN 1.166 nan 8.230 nan 0.000 0.779 104 S N -6.103 109.597 115.700 0.000 0.000 2.684 104 S HA 0.185 4.654 4.470 -0.001 0.000 0.268 104 S C -0.806 173.793 174.600 -0.001 0.000 0.982 104 S CA -0.535 57.665 58.200 -0.001 0.000 0.949 104 S CB 0.535 63.733 63.200 -0.003 0.000 1.213 104 S HN 0.471 nan 8.310 nan 0.000 0.468 105 C N 1.218 120.518 119.300 -0.001 0.000 3.255 105 C HA 0.707 5.166 4.460 -0.001 0.000 0.282 105 C C 2.017 177.006 174.990 -0.002 0.000 1.441 105 C CA 0.343 59.360 59.018 -0.001 0.000 1.785 105 C CB -0.966 26.774 27.740 -0.001 0.000 2.583 105 C HN 1.062 nan 8.230 nan 0.000 0.615 106 A N 0.641 123.460 122.820 -0.003 0.000 2.207 106 A HA 0.239 4.558 4.320 -0.001 0.000 0.205 106 A C 1.827 179.409 177.584 -0.003 0.000 1.310 106 A CA 0.914 52.949 52.037 -0.003 0.000 0.926 106 A CB -0.826 18.172 19.000 -0.004 0.000 0.778 106 A HN 0.657 nan 8.150 nan 0.000 0.497 107 G N -0.358 108.440 108.800 -0.002 0.000 3.270 107 G HA2 0.164 4.123 3.960 -0.001 0.000 0.207 107 G HA3 0.164 4.123 3.960 -0.001 0.000 0.207 107 G C 0.872 175.770 174.900 -0.002 0.000 1.249 107 G CA 0.318 45.416 45.100 -0.002 0.000 1.214 107 G HN 0.904 nan 8.290 nan 0.000 0.502 108 A N 0.259 123.078 122.820 -0.003 0.000 2.004 108 A HA 0.052 4.372 4.320 -0.001 0.000 0.212 108 A C 1.585 179.167 177.584 -0.004 0.000 1.442 108 A CA 0.541 52.576 52.037 -0.004 0.000 1.450 108 A CB -0.312 18.685 19.000 -0.005 0.000 0.749 108 A HN 0.505 nan 8.150 nan 0.000 0.591 109 D N 0.759 121.157 120.400 -0.002 0.000 1.998 109 D HA -0.157 4.483 4.640 -0.001 0.000 0.267 109 D C 0.364 176.663 176.300 -0.001 0.000 1.246 109 D CA 1.073 55.072 54.000 -0.001 0.000 1.065 109 D CB -0.113 40.687 40.800 -0.000 0.000 1.749 109 D HN 0.387 nan 8.370 nan 0.000 0.599 110 R N 1.156 121.656 120.500 -0.000 0.000 2.474 110 R HA 0.071 4.410 4.340 -0.001 0.000 0.339 110 R C 1.099 177.397 176.300 -0.004 0.000 1.033 110 R CA -0.045 56.054 56.100 -0.001 0.000 0.997 110 R CB -0.191 30.110 30.300 0.002 0.000 0.963 110 R HN 0.297 nan 8.270 nan 0.000 0.438 111 L N 2.353 123.572 121.223 -0.008 0.000 2.217 111 L HA -0.218 4.121 4.340 -0.001 0.000 0.211 111 L C 1.456 178.319 176.870 -0.011 0.000 1.107 111 L CA 0.844 55.679 54.840 -0.009 0.000 0.783 111 L CB -0.235 41.816 42.059 -0.013 0.000 0.919 111 L HN 0.774 nan 8.230 nan 0.000 0.442 112 Q N -0.661 119.130 119.800 -0.016 0.000 2.443 112 Q HA -0.448 3.892 4.340 -0.001 0.000 0.365 112 Q C 1.192 177.188 176.000 -0.006 0.000 1.971 112 Q CA 2.648 58.444 55.803 -0.013 0.000 0.829 112 Q CB -0.602 28.132 28.738 -0.007 0.000 1.126 112 Q HN 0.600 nan 8.270 nan 0.000 0.867 113 Q N -4.686 115.113 119.800 -0.001 0.000 2.078 113 Q HA 0.116 4.456 4.340 -0.001 0.000 0.181 113 Q C 0.717 176.718 176.000 0.002 0.000 0.473 113 Q CA 0.220 56.023 55.803 0.001 0.000 0.785 113 Q CB -0.595 28.146 28.738 0.004 0.000 0.774 113 Q HN 0.340 nan 8.270 nan 0.000 0.225 114 G N -0.370 108.433 108.800 0.005 0.000 2.534 114 G HA2 0.565 4.525 3.960 -0.001 0.000 0.220 114 G HA3 0.565 4.525 3.960 -0.001 0.000 0.220 114 G C 0.432 175.336 174.900 0.007 0.000 1.699 114 G CA 0.906 46.009 45.100 0.005 0.000 0.769 114 G HN 0.255 nan 8.290 nan 0.000 0.632 115 M N -2.484 117.123 119.600 0.011 0.000 4.392 115 M HA -0.019 4.461 4.480 -0.001 0.000 0.542 115 M C -0.695 175.617 176.300 0.020 0.000 1.753 115 M CA -0.138 55.172 55.300 0.016 0.000 0.888 115 M CB -0.961 31.648 32.600 0.015 0.000 3.396 115 M HN 0.499 nan 8.290 nan 0.000 0.565 116 R N 1.072 121.587 120.500 0.025 0.000 3.158 116 R HA 0.012 4.352 4.340 -0.001 0.000 0.244 116 R C 0.430 176.748 176.300 0.031 0.000 0.900 116 R CA 1.229 57.348 56.100 0.030 0.000 0.618 116 R CB -2.475 27.838 30.300 0.021 0.000 1.061 116 R HN 1.609 nan 8.270 nan 0.000 0.471 117 G N -0.625 108.200 108.800 0.041 0.000 3.320 117 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.430 117 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.430 117 G C 0.365 175.319 174.900 0.090 0.000 0.806 117 G CA -0.027 45.114 45.100 0.068 0.000 0.746 117 G HN 0.792 nan 8.290 nan 0.000 0.414 118 A N 2.767 125.651 122.820 0.107 0.000 2.307 118 A HA 0.628 4.948 4.320 -0.001 0.000 0.271 118 A C 1.032 178.769 177.584 0.254 0.000 1.188 118 A CA 1.302 53.409 52.037 0.118 0.000 0.810 118 A CB 0.022 19.058 19.000 0.059 0.000 1.123 118 A HN 2.251 nan 8.150 nan 0.000 0.509 119 W N -2.955 118.362 121.300 0.028 0.000 3.193 119 W HA -0.094 4.567 4.660 0.001 0.000 0.344 119 W C 0.852 177.401 176.519 0.050 0.000 1.336 119 W CA 0.240 57.623 57.345 0.064 0.000 0.647 119 W CB -1.325 28.173 29.460 0.064 0.000 2.441 119 W HN 1.127 nan 8.180 nan 0.000 1.193 120 G N 1.515 110.443 108.800 0.214 0.000 2.483 120 G HA2 0.431 4.391 3.960 -0.001 0.000 0.248 120 G HA3 0.431 4.391 3.960 -0.001 0.000 0.248 120 G C -0.029 174.976 174.900 0.176 0.000 1.248 120 G CA -0.600 44.591 45.100 0.151 0.000 0.838 120 G HN 0.060 nan 8.290 nan 0.000 0.566 121 K N 2.891 123.373 120.400 0.136 0.000 2.258 121 K HA 0.242 4.562 4.320 -0.001 0.000 0.284 121 K C -2.138 174.532 176.600 0.115 0.000 1.051 121 K CA -1.338 55.025 56.287 0.125 0.000 0.923 121 K CB 1.562 34.098 32.500 0.060 0.000 1.046 121 K HN 0.340 nan 8.250 nan 0.000 0.474 122 P HA -0.010 nan 4.420 nan 0.000 0.275 122 P C -0.322 177.026 177.300 0.080 0.000 1.227 122 P CA -0.036 63.145 63.100 0.136 0.000 0.781 122 P CB 0.873 32.657 31.700 0.140 0.000 0.906 123 H N 1.060 120.170 119.070 0.066 0.000 2.648 123 H HA 0.249 4.805 4.556 -0.001 0.000 0.265 123 H C 1.025 176.362 175.328 0.015 0.000 0.961 123 H CA 1.170 57.252 56.048 0.058 0.000 1.185 123 H CB 0.759 30.585 29.762 0.107 0.000 1.449 123 H HN 0.739 nan 8.280 nan 0.000 0.523 124 G N 0.122 108.983 108.800 0.102 0.000 2.293 124 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.282 124 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.282 124 G C -1.590 173.270 174.900 -0.068 0.000 1.299 124 G CA -0.503 44.610 45.100 0.021 0.000 1.018 124 G HN 0.109 nan 8.290 nan 0.000 0.478 125 L N 0.406 121.566 121.223 -0.104 0.000 2.330 125 L HA 0.847 5.187 4.340 -0.001 0.000 0.271 125 L C 0.702 177.472 176.870 -0.167 0.000 1.013 125 L CA -0.517 54.225 54.840 -0.163 0.000 0.816 125 L CB 1.752 43.727 42.059 -0.139 0.000 1.287 125 L HN 1.234 nan 8.230 nan 0.000 0.435 126 A N 1.350 124.076 122.820 -0.156 0.000 2.486 126 A HA 0.958 5.278 4.320 -0.001 0.000 0.289 126 A C -1.238 176.332 177.584 -0.023 0.000 1.176 126 A CA -0.536 51.421 52.037 -0.133 0.000 0.757 126 A CB 1.806 20.677 19.000 -0.215 0.000 1.337 126 A HN 0.722 nan 8.150 nan 0.000 0.423 127 A N 0.493 123.305 122.820 -0.013 0.000 2.331 127 A HA 0.678 4.997 4.320 -0.001 0.000 0.320 127 A C -0.114 177.485 177.584 0.025 0.000 1.138 127 A CA -0.685 51.365 52.037 0.021 0.000 0.790 127 A CB 0.605 19.597 19.000 -0.014 0.000 1.206 127 A HN 0.759 nan 8.150 nan 0.000 0.470 128 R N 0.816 121.349 120.500 0.055 0.000 2.489 128 R HA 0.365 4.704 4.340 -0.001 0.000 0.287 128 R C -1.068 175.209 176.300 -0.038 0.000 1.053 128 R CA 0.132 56.249 56.100 0.028 0.000 1.036 128 R CB 0.558 30.862 30.300 0.007 0.000 0.966 128 R HN 0.380 nan 8.270 nan 0.000 0.432 129 V N 4.007 123.883 119.914 -0.064 0.000 2.439 129 V HA 0.107 4.226 4.120 -0.001 0.000 0.277 129 V C -0.729 175.310 176.094 -0.092 0.000 1.008 129 V CA -0.835 61.398 62.300 -0.111 0.000 0.846 129 V CB 1.433 33.144 31.823 -0.187 0.000 1.031 129 V HN 0.758 nan 8.190 nan 0.000 0.441 130 D N 2.311 122.667 120.400 -0.074 0.000 2.423 130 D HA 0.426 5.065 4.640 -0.001 0.000 0.255 130 D C 0.419 176.681 176.300 -0.062 0.000 1.174 130 D CA -0.633 53.335 54.000 -0.054 0.000 1.008 130 D CB 1.269 42.045 40.800 -0.040 0.000 1.101 130 D HN 0.507 nan 8.370 nan 0.000 0.516 131 I N 0.574 121.117 120.570 -0.044 0.000 2.741 131 I HA 0.118 4.287 4.170 -0.001 0.000 0.288 131 I C 1.288 177.375 176.117 -0.050 0.000 1.192 131 I CA 0.818 62.093 61.300 -0.043 0.000 1.426 131 I CB -0.330 37.655 38.000 -0.026 0.000 1.367 131 I HN 0.693 nan 8.210 nan 0.000 0.563 132 G N 4.679 113.446 108.800 -0.055 0.000 2.184 132 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.264 132 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.264 132 G C 0.301 175.157 174.900 -0.073 0.000 0.975 132 G CA 0.154 45.221 45.100 -0.055 0.000 0.642 132 G HN 0.676 nan 8.290 nan 0.000 0.536 133 Q N -0.378 119.366 119.800 -0.093 0.000 2.394 133 Q HA 0.551 4.890 4.340 -0.001 0.000 0.248 133 Q C 0.351 176.259 176.000 -0.154 0.000 0.992 133 Q CA -0.015 55.718 55.803 -0.117 0.000 0.888 133 Q CB 1.582 30.249 28.738 -0.119 0.000 1.257 133 Q HN 0.583 nan 8.270 nan 0.000 0.462 134 I N 2.266 122.732 120.570 -0.174 0.000 2.354 134 I HA 0.092 4.261 4.170 -0.001 0.000 0.286 134 I C 0.139 176.105 176.117 -0.252 0.000 1.007 134 I CA -0.317 60.856 61.300 -0.213 0.000 1.167 134 I CB 0.678 38.523 38.000 -0.258 0.000 1.320 134 I HN 0.734 nan 8.210 nan 0.000 0.458 135 I N 8.183 128.540 120.570 -0.357 0.000 2.333 135 I HA 0.171 4.341 4.170 -0.001 0.000 0.246 135 I C -0.305 175.503 176.117 -0.516 0.000 1.106 135 I CA 1.313 62.280 61.300 -0.555 0.000 1.411 135 I CB 0.021 37.489 38.000 -0.886 0.000 1.082 135 I HN 0.446 nan 8.210 nan 0.000 0.420 136 F N -0.752 119.165 119.950 -0.056 0.000 2.556 136 F HA 0.429 4.955 4.527 -0.001 0.000 0.314 136 F C 0.124 175.896 175.800 -0.047 0.000 1.106 136 F CA -0.969 57.020 58.000 -0.018 0.000 0.911 136 F CB 1.702 40.722 39.000 0.032 0.000 1.190 136 F HN -0.373 nan 8.300 nan 0.000 0.448 137 S N 3.151 118.949 115.700 0.163 0.000 2.669 137 S HA 0.705 5.175 4.470 -0.001 0.000 0.315 137 S C -1.228 173.473 174.600 0.169 0.000 1.106 137 S CA -0.464 57.816 58.200 0.134 0.000 1.107 137 S CB 0.659 63.852 63.200 -0.011 0.000 0.990 137 S HN 0.388 nan 8.310 nan 0.000 0.471 138 V N 5.610 125.633 119.914 0.182 0.000 2.495 138 V HA 0.644 4.764 4.120 -0.001 0.000 0.298 138 V C -0.524 175.561 176.094 -0.014 0.000 1.031 138 V CA -1.009 61.318 62.300 0.044 0.000 0.871 138 V CB 1.743 33.581 31.823 0.026 0.000 0.988 138 V HN 0.747 nan 8.190 nan 0.000 0.432 139 R N 1.865 122.261 120.500 -0.173 0.000 2.387 139 R HA 0.825 5.165 4.340 -0.001 0.000 0.314 139 R C -0.148 175.817 176.300 -0.558 0.000 0.958 139 R CA -0.189 55.737 56.100 -0.290 0.000 0.846 139 R CB 1.774 31.833 30.300 -0.401 0.000 1.147 139 R HN 0.881 nan 8.270 nan 0.000 0.447 140 T N 0.454 114.889 114.554 -0.199 0.000 2.671 140 T HA 0.482 4.831 4.350 -0.001 0.000 0.300 140 T C -1.504 173.312 174.700 0.194 0.000 1.238 140 T CA -0.799 61.265 62.100 -0.059 0.000 1.020 140 T CB 1.188 70.028 68.868 -0.047 0.000 1.503 140 T HN 0.450 nan 8.240 nan 0.000 0.497 141 K N 0.741 121.250 120.400 0.182 0.000 2.207 141 K HA 0.416 4.736 4.320 -0.001 0.000 0.255 141 K C 0.204 176.862 176.600 0.097 0.000 0.941 141 K CA -0.497 55.888 56.287 0.164 0.000 0.825 141 K CB 1.534 34.136 32.500 0.170 0.000 1.119 141 K HN 0.576 nan 8.250 nan 0.000 0.430 142 D N 0.705 121.151 120.400 0.077 0.000 2.221 142 D HA -0.122 4.518 4.640 -0.001 0.000 0.204 142 D C 0.898 177.226 176.300 0.048 0.000 0.982 142 D CA 1.216 55.249 54.000 0.055 0.000 0.857 142 D CB 0.265 41.092 40.800 0.045 0.000 0.934 142 D HN 0.377 nan 8.370 nan 0.000 0.475 143 S N -0.908 114.822 115.700 0.049 0.000 2.942 143 S HA 0.074 4.544 4.470 -0.001 0.000 0.244 143 S C 0.614 175.242 174.600 0.046 0.000 1.011 143 S CA 0.029 58.255 58.200 0.043 0.000 1.102 143 S CB -0.659 62.565 63.200 0.039 0.000 0.812 143 S HN 0.264 nan 8.310 nan 0.000 0.486 144 N N 0.386 119.117 118.700 0.051 0.000 2.228 144 N HA 0.063 4.803 4.740 -0.001 0.000 0.237 144 N C 1.018 176.560 175.510 0.054 0.000 1.382 144 N CA -0.055 53.026 53.050 0.052 0.000 0.787 144 N CB 0.259 38.776 38.487 0.050 0.000 1.320 144 N HN 0.323 nan 8.380 nan 0.000 0.507 145 K N 1.277 121.707 120.400 0.049 0.000 2.057 145 K HA -0.146 4.173 4.320 -0.001 0.000 0.207 145 K C 0.547 177.176 176.600 0.047 0.000 1.049 145 K CA 2.225 58.538 56.287 0.043 0.000 0.931 145 K CB 0.181 32.703 32.500 0.037 0.000 0.714 145 K HN 0.131 nan 8.250 nan 0.000 0.440 146 D N 0.412 120.844 120.400 0.054 0.000 2.097 146 D HA -0.157 4.482 4.640 -0.001 0.000 0.195 146 D C 1.946 178.301 176.300 0.091 0.000 0.989 146 D CA 1.254 55.290 54.000 0.061 0.000 0.827 146 D CB -0.192 40.647 40.800 0.064 0.000 0.966 146 D HN 0.024 nan 8.370 nan 0.000 0.456 147 V N 0.656 120.650 119.914 0.133 0.000 2.295 147 V HA -0.193 3.927 4.120 -0.001 0.000 0.246 147 V C 2.421 178.633 176.094 0.198 0.000 1.049 147 V CA 1.241 63.683 62.300 0.237 0.000 1.024 147 V CB -0.519 31.403 31.823 0.165 0.000 0.648 147 V HN 0.182 nan 8.190 nan 0.000 0.447 148 V N -0.382 119.594 119.914 0.103 0.000 2.427 148 V HA -0.185 3.934 4.120 -0.001 0.000 0.248 148 V C 2.375 178.495 176.094 0.043 0.000 1.051 148 V CA 2.109 64.448 62.300 0.065 0.000 1.048 148 V CB 0.193 32.037 31.823 0.036 0.000 0.666 148 V HN 0.368 nan 8.190 nan 0.000 0.456 149 V N 0.376 120.309 119.914 0.033 0.000 2.295 149 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 149 V C 2.580 178.650 176.094 -0.040 0.000 1.049 149 V CA 2.461 64.768 62.300 0.012 0.000 1.024 149 V CB -0.766 31.066 31.823 0.015 0.000 0.648 149 V HN 0.726 nan 8.190 nan 0.000 0.447 150 E N 0.943 121.075 120.200 -0.114 0.000 2.110 150 E HA -0.114 4.236 4.350 -0.001 0.000 0.193 150 E C 2.162 178.540 176.600 -0.370 0.000 0.988 150 E CA 1.549 57.761 56.400 -0.312 0.000 0.804 150 E CB -0.789 28.558 29.700 -0.587 0.000 0.745 150 E HN 0.471 nan 8.360 nan 0.000 0.458 151 G N 0.631 109.295 108.800 -0.226 0.000 2.422 151 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.218 151 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.218 151 G C 1.566 176.459 174.900 -0.013 0.000 1.146 151 G CA 0.948 46.010 45.100 -0.064 0.000 0.769 151 G HN 0.320 nan 8.290 nan 0.000 0.547 152 L N -0.407 120.829 121.223 0.021 0.000 2.093 152 L HA 0.032 4.371 4.340 -0.001 0.000 0.208 152 L C 2.915 179.817 176.870 0.052 0.000 1.085 152 L CA 0.838 55.736 54.840 0.096 0.000 0.755 152 L CB -0.386 41.750 42.059 0.129 0.000 0.904 152 L HN 0.159 nan 8.230 nan 0.000 0.435 153 R N 0.734 121.231 120.500 -0.006 0.000 2.073 153 R HA -0.147 4.193 4.340 -0.001 0.000 0.234 153 R C 2.395 178.736 176.300 0.069 0.000 1.134 153 R CA 1.480 57.575 56.100 -0.008 0.000 0.952 153 R CB -0.071 30.237 30.300 0.014 0.000 0.850 153 R HN 0.290 nan 8.270 nan 0.000 0.433 154 R N -0.292 120.241 120.500 0.055 0.000 2.237 154 R HA -0.025 4.315 4.340 -0.001 0.000 0.219 154 R C 2.136 178.494 176.300 0.097 0.000 1.080 154 R CA 0.841 57.008 56.100 0.112 0.000 0.995 154 R CB -0.106 30.189 30.300 -0.008 0.000 0.875 154 R HN 0.254 nan 8.270 nan 0.000 0.462 155 A N 1.880 124.728 122.820 0.047 0.000 1.930 155 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 155 A C 2.087 179.477 177.584 -0.324 0.000 1.175 155 A CA 1.450 53.508 52.037 0.034 0.000 0.627 155 A CB -0.258 18.915 19.000 0.287 0.000 0.815 155 A HN 0.290 nan 8.150 nan 0.000 0.443 156 R N -0.836 119.394 120.500 -0.450 0.000 2.152 156 R HA -0.112 4.228 4.340 -0.001 0.000 0.232 156 R C 0.729 176.459 176.300 -0.950 0.000 1.117 156 R CA 1.681 57.229 56.100 -0.920 0.000 0.981 156 R CB -1.261 28.716 30.300 -0.539 0.000 0.870 156 R HN 0.510 nan 8.270 nan 0.000 0.451 157 Y N 0.938 121.004 120.300 -0.390 0.000 2.471 157 Y HA 0.305 4.855 4.550 -0.001 0.000 0.321 157 Y C 0.145 175.898 175.900 -0.245 0.000 1.195 157 Y CA -0.015 57.931 58.100 -0.256 0.000 1.272 157 Y CB 0.165 38.537 38.460 -0.147 0.000 1.097 157 Y HN 0.047 nan 8.280 nan 0.000 0.507 158 K N 0.387 120.613 120.400 -0.292 0.000 2.788 158 K HA 0.218 4.537 4.320 -0.001 0.000 0.190 158 K C -1.244 175.281 176.600 -0.125 0.000 1.143 158 K CA -0.095 56.104 56.287 -0.147 0.000 1.099 158 K CB 0.513 32.982 32.500 -0.052 0.000 0.767 158 K HN 0.167 nan 8.250 nan 0.000 0.466 159 F N -2.056 117.906 119.950 0.020 0.000 2.713 159 F HA 0.495 5.021 4.527 -0.001 0.000 0.311 159 F C -2.600 173.185 175.800 -0.025 0.000 1.141 159 F CA -2.063 55.931 58.000 -0.008 0.000 0.939 159 F CB 0.399 39.381 39.000 -0.031 0.000 1.325 159 F HN -0.248 nan 8.300 nan 0.000 0.453 160 P HA 0.212 nan 4.420 nan 0.000 0.233 160 P C 0.606 177.990 177.300 0.140 0.000 1.157 160 P CA 0.650 63.829 63.100 0.131 0.000 0.876 160 P CB 0.423 32.153 31.700 0.050 0.000 0.947 161 G N 2.010 110.887 108.800 0.128 0.000 2.254 161 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.253 161 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.253 161 G C -0.152 174.813 174.900 0.108 0.000 1.246 161 G CA -0.027 45.105 45.100 0.053 0.000 0.946 161 G HN 0.260 nan 8.290 nan 0.000 0.474 162 Q N 1.562 121.403 119.800 0.068 0.000 2.289 162 Q HA 0.167 4.506 4.340 -0.001 0.000 0.273 162 Q C 0.136 176.163 176.000 0.045 0.000 1.029 162 Q CA 0.496 56.340 55.803 0.068 0.000 0.896 162 Q CB 0.340 29.097 28.738 0.032 0.000 1.182 162 Q HN 0.647 nan 8.270 nan 0.000 0.385 163 Q N 2.914 122.765 119.800 0.085 0.000 2.456 163 Q HA 0.504 4.844 4.340 -0.001 0.000 0.283 163 Q C -1.307 174.717 176.000 0.040 0.000 1.084 163 Q CA -0.976 54.849 55.803 0.038 0.000 0.801 163 Q CB 2.401 31.145 28.738 0.011 0.000 1.434 163 Q HN 0.430 nan 8.270 nan 0.000 0.419 164 K N 1.307 121.719 120.400 0.019 0.000 2.324 164 K HA 0.521 4.840 4.320 -0.001 0.000 0.253 164 K C -0.614 176.009 176.600 0.039 0.000 0.932 164 K CA -0.582 55.719 56.287 0.023 0.000 0.799 164 K CB 1.874 34.382 32.500 0.012 0.000 1.154 164 K HN 0.438 nan 8.250 nan 0.000 0.425 165 I N 3.393 123.991 120.570 0.046 0.000 2.634 165 I HA 0.258 4.427 4.170 -0.001 0.000 0.284 165 I C 0.160 176.307 176.117 0.051 0.000 1.124 165 I CA -0.124 61.213 61.300 0.061 0.000 1.417 165 I CB 0.395 38.429 38.000 0.056 0.000 1.396 165 I HN 0.521 nan 8.210 nan 0.000 0.571 166 I N 5.634 126.243 120.570 0.066 0.000 2.841 166 I HA 0.338 4.508 4.170 -0.001 0.000 0.298 166 I C -1.290 174.836 176.117 0.015 0.000 1.304 166 I CA -0.678 60.647 61.300 0.042 0.000 1.019 166 I CB 2.067 40.096 38.000 0.049 0.000 1.282 166 I HN 0.398 nan 8.210 nan 0.000 0.432 167 L N 5.355 126.565 121.223 -0.021 0.000 2.290 167 L HA 0.368 4.708 4.340 -0.001 0.000 0.284 167 L C 0.297 177.101 176.870 -0.110 0.000 1.078 167 L CA -0.242 54.559 54.840 -0.065 0.000 0.815 167 L CB 1.460 43.494 42.059 -0.042 0.000 1.162 167 L HN 0.658 nan 8.230 nan 0.000 0.435 168 S N 3.342 118.902 115.700 -0.234 0.000 2.584 168 S HA 0.503 4.973 4.470 -0.001 0.000 0.273 168 S C -0.418 174.138 174.600 -0.073 0.000 1.311 168 S CA -0.802 57.238 58.200 -0.267 0.000 1.034 168 S CB 1.440 64.262 63.200 -0.631 0.000 0.939 168 S HN 0.555 nan 8.310 nan 0.000 0.513 169 K N 1.346 121.746 120.400 0.000 0.000 2.443 169 K HA 0.590 4.910 4.320 -0.001 0.000 0.251 169 K C -0.386 176.240 176.600 0.044 0.000 0.972 169 K CA -0.928 55.414 56.287 0.092 0.000 0.833 169 K CB 2.226 34.836 32.500 0.182 0.000 1.317 169 K HN 0.689 nan 8.250 nan 0.000 0.441 170 K N 0.110 120.532 120.400 0.036 0.000 2.089 170 K HA 0.319 4.638 4.320 -0.001 0.000 0.312 170 K C -0.774 175.747 176.600 -0.132 0.000 0.959 170 K CA -0.843 55.394 56.287 -0.084 0.000 0.693 170 K CB 0.042 32.517 32.500 -0.041 0.000 3.498 170 K HN 0.355 nan 8.250 nan 0.000 1.230 171 W N 2.118 123.420 121.300 0.002 0.000 2.209 171 W HA 0.210 4.870 4.660 -0.001 0.000 0.344 171 W C 1.241 177.710 176.519 -0.083 0.000 1.285 171 W CA 0.789 58.108 57.345 -0.043 0.000 1.267 171 W CB -0.534 28.901 29.460 -0.041 0.000 1.167 171 W HN 0.815 nan 8.180 nan 0.000 0.574 172 G N 1.412 110.232 108.800 0.034 0.000 2.627 172 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.312 172 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.312 172 G C -0.072 174.658 174.900 -0.283 0.000 1.299 172 G CA 1.162 46.094 45.100 -0.280 0.000 0.989 172 G HN 0.547 nan 8.290 nan 0.000 0.547 173 F N -0.851 119.138 119.950 0.064 0.000 1.964 173 F HA 0.367 4.894 4.527 -0.001 0.000 0.248 173 F C 2.263 178.089 175.800 0.043 0.000 1.051 173 F CA 1.910 59.935 58.000 0.041 0.000 1.221 173 F CB -0.340 38.678 39.000 0.030 0.000 1.497 173 F HN 1.080 nan 8.300 nan 0.000 0.653 174 T N -5.052 109.648 114.554 0.243 0.000 3.418 174 T HA 0.174 4.524 4.350 -0.001 0.000 0.282 174 T C 0.299 175.064 174.700 0.108 0.000 0.863 174 T CA -0.019 62.167 62.100 0.143 0.000 0.823 174 T CB -0.397 68.549 68.868 0.129 0.000 1.239 174 T HN 0.013 nan 8.240 nan 0.000 0.766 175 N N 0.382 119.160 118.700 0.129 0.000 2.170 175 N HA 0.451 5.190 4.740 -0.001 0.000 0.222 175 N C 0.899 176.432 175.510 0.037 0.000 1.218 175 N CA -0.005 53.099 53.050 0.090 0.000 0.889 175 N CB 0.979 39.540 38.487 0.124 0.000 1.083 175 N HN 0.374 nan 8.380 nan 0.000 0.520 176 L N 0.097 121.290 121.223 -0.049 0.000 2.590 176 L HA 0.126 4.465 4.340 -0.001 0.000 0.227 176 L C 0.751 177.549 176.870 -0.120 0.000 1.099 176 L CA 0.402 55.169 54.840 -0.122 0.000 0.872 176 L CB 0.217 42.104 42.059 -0.286 0.000 1.088 176 L HN -0.136 nan 8.230 nan 0.000 0.479 177 D N 0.449 120.795 120.400 -0.089 0.000 2.178 177 D HA -0.132 4.507 4.640 -0.001 0.000 0.202 177 D C 1.737 177.978 176.300 -0.099 0.000 0.974 177 D CA 1.025 54.983 54.000 -0.070 0.000 0.841 177 D CB 0.029 40.827 40.800 -0.004 0.000 0.953 177 D HN 0.140 nan 8.370 nan 0.000 0.478 178 R N 0.013 120.458 120.500 -0.092 0.000 2.427 178 R HA 0.137 4.477 4.340 -0.001 0.000 0.262 178 R C -1.245 174.882 176.300 -0.288 0.000 0.943 178 R CA -0.130 55.889 56.100 -0.136 0.000 1.081 178 R CB 0.341 30.634 30.300 -0.012 0.000 1.166 178 R HN 0.287 nan 8.270 nan 0.000 0.534 179 P HA 0.106 nan 4.420 nan 0.000 0.267 179 P C -0.642 176.365 177.300 -0.488 0.000 1.289 179 P CA 0.284 63.224 63.100 -0.267 0.000 0.866 179 P CB 0.539 32.190 31.700 -0.083 0.000 1.309 180 E N 0.131 119.954 120.200 -0.630 0.000 2.151 180 E HA 0.458 4.808 4.350 -0.001 0.000 0.275 180 E C -0.935 175.353 176.600 -0.519 0.000 0.936 180 E CA -0.439 55.709 56.400 -0.419 0.000 0.777 180 E CB 1.047 30.607 29.700 -0.234 0.000 1.108 180 E HN 0.102 nan 8.360 nan 0.000 0.401 181 Y N 0.000 120.287 120.300 -0.022 0.000 2.660 181 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 181 Y CA 0.000 58.089 58.100 -0.019 0.000 1.940 181 Y CB 0.000 38.451 38.460 -0.015 0.000 1.050 181 Y HN 0.000 nan 8.280 nan 0.000 0.758