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 2jfy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIGVFDSGV GGFSVLKSLL KARLFDEIIY YGDSARVPYG TKDPTTIKQF DATA SEQUENCE GLEALDFFKP HEIELLIVAC NTASALALEE MQKYSKIPIV GVIEPSILAI DATA SEQUENCE KRQVEDKNAP ILVLGTKATI QSNAYDNALK QQGYLNISHL ATSLFVPLIE DATA SEQUENCE ESILEGELLE TCMHYYFTPL EILPEVIILG CTHFPLIAQK IEGYFMGHFA DATA SEQUENCE LPTPPLLIHS GDAIVEYLQQ KYALKNNACT FPKVEFHASG DVIWLERQAK DATA SEQUENCE EWLKL 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 0.000 176.415 176.300 0.191 0.000 1.140 1 M CA 0.000 55.412 55.300 0.186 0.000 0.988 1 M CB 0.000 32.723 32.600 0.205 0.000 1.302 2 K N 1.963 122.431 120.400 0.114 0.000 2.235 2 K HA 0.802 5.054 4.320 -0.113 0.000 0.266 2 K C -1.404 175.183 176.600 -0.021 0.000 0.980 2 K CA -0.625 55.700 56.287 0.062 0.000 0.849 2 K CB 1.212 33.751 32.500 0.064 0.000 1.098 2 K HN 0.662 nan 8.250 nan 0.000 0.445 3 I N -0.443 120.050 120.570 -0.128 0.000 3.145 3 I HA 0.746 4.848 4.170 -0.113 0.000 0.313 3 I C -0.332 175.678 176.117 -0.180 0.000 1.122 3 I CA -1.142 59.998 61.300 -0.266 0.000 0.987 3 I CB 2.291 39.880 38.000 -0.684 0.000 1.236 3 I HN 0.563 nan 8.210 nan 0.000 0.453 4 G N 1.494 110.143 108.800 -0.252 0.000 2.448 4 G HA2 0.661 4.553 3.960 -0.113 0.000 0.324 4 G HA3 0.661 4.553 3.960 -0.113 0.000 0.324 4 G C -1.462 173.254 174.900 -0.307 0.000 1.203 4 G CA -0.734 44.236 45.100 -0.217 0.000 0.954 4 G HN 0.510 nan 8.290 nan 0.000 0.480 5 V N 1.704 121.582 119.914 -0.061 0.000 2.531 5 V HA 0.553 4.605 4.120 -0.113 0.000 0.301 5 V C -1.258 174.822 176.094 -0.023 0.000 1.034 5 V CA -0.732 61.527 62.300 -0.069 0.000 0.865 5 V CB 1.493 33.358 31.823 0.070 0.000 0.995 5 V HN 0.680 nan 8.190 nan 0.000 0.424 6 F N 4.480 124.294 119.950 -0.226 0.000 2.482 6 F HA 0.829 5.291 4.527 -0.109 0.000 0.331 6 F C -0.594 175.025 175.800 -0.302 0.000 1.115 6 F CA -0.699 57.197 58.000 -0.173 0.000 0.955 6 F CB 1.684 40.707 39.000 0.038 0.000 1.136 6 F HN 0.629 nan 8.300 nan 0.000 0.452 7 D N 1.638 121.335 120.400 -1.171 0.000 2.583 7 D HA 0.273 4.845 4.640 -0.113 0.000 0.248 7 D C 0.169 175.729 176.300 -1.234 0.000 1.209 7 D CA 0.020 53.328 54.000 -1.152 0.000 0.848 7 D CB 2.103 42.498 40.800 -0.676 0.000 1.431 7 D HN 0.381 nan 8.370 nan 0.000 0.436 8 S N 0.239 115.269 115.700 -1.117 0.000 2.447 8 S HA 0.297 4.699 4.470 -0.113 0.000 0.233 8 S C 1.143 175.336 174.600 -0.679 0.000 1.006 8 S CA 1.079 58.583 58.200 -1.161 0.000 0.957 8 S CB 0.018 62.355 63.200 -1.438 0.000 0.773 8 S HN 0.623 nan 8.310 nan 0.000 0.507 9 G N 0.643 109.102 108.800 -0.568 0.000 3.206 9 G HA2 0.327 4.219 3.960 -0.113 0.000 0.146 9 G HA3 0.327 4.219 3.960 -0.113 0.000 0.146 9 G C 0.484 175.055 174.900 -0.548 0.000 1.214 9 G CA 0.079 44.921 45.100 -0.431 0.000 1.297 9 G HN 0.802 nan 8.290 nan 0.000 0.659 10 V N -0.250 119.257 119.914 -0.678 0.000 3.590 10 V HA 0.417 4.469 4.120 -0.113 0.000 0.265 10 V C 2.293 177.367 176.094 -1.701 0.000 1.239 10 V CA 1.783 63.305 62.300 -1.297 0.000 1.117 10 V CB 0.016 31.325 31.823 -0.857 0.000 0.818 10 V HN 0.949 nan 8.190 nan 0.000 0.451 11 G N 1.615 109.676 108.800 -1.231 0.000 2.442 11 G HA2 -0.142 3.750 3.960 -0.113 0.000 0.219 11 G HA3 -0.142 3.750 3.960 -0.113 0.000 0.219 11 G C 1.496 175.926 174.900 -0.783 0.000 1.141 11 G CA 0.842 45.163 45.100 -1.298 0.000 0.763 11 G HN 0.767 nan 8.290 nan 0.000 0.554 12 G N 0.092 108.569 108.800 -0.538 0.000 2.527 12 G HA2 -0.114 3.778 3.960 -0.113 0.000 0.219 12 G HA3 -0.114 3.778 3.960 -0.113 0.000 0.219 12 G C 1.455 176.363 174.900 0.014 0.000 1.117 12 G CA 0.198 45.193 45.100 -0.176 0.000 0.759 12 G HN 0.492 nan 8.290 nan 0.000 0.556 13 F N 1.681 121.447 119.950 -0.307 0.000 2.293 13 F HA -0.140 4.310 4.527 -0.128 0.000 0.300 13 F C 3.048 178.886 175.800 0.064 0.000 1.086 13 F CA 0.682 58.551 58.000 -0.218 0.000 1.375 13 F CB 0.094 38.871 39.000 -0.371 0.000 1.045 13 F HN 0.279 nan 8.300 nan 0.000 0.516 14 S N -0.197 115.689 115.700 0.311 0.000 2.399 14 S HA -0.142 4.260 4.470 -0.113 0.000 0.231 14 S C 1.811 176.604 174.600 0.322 0.000 1.022 14 S CA 1.295 59.734 58.200 0.399 0.000 0.983 14 S CB -0.982 62.440 63.200 0.370 0.000 0.803 14 S HN 0.173 nan 8.310 nan 0.000 0.480 15 V N 1.387 121.440 119.914 0.233 0.000 2.488 15 V HA 0.043 4.095 4.120 -0.113 0.000 0.246 15 V C 2.392 178.613 176.094 0.212 0.000 1.046 15 V CA 1.299 63.727 62.300 0.213 0.000 1.053 15 V CB -0.714 31.196 31.823 0.145 0.000 0.679 15 V HN 0.465 nan 8.190 nan 0.000 0.458 16 L N 0.703 122.069 121.223 0.238 0.000 2.083 16 L HA -0.154 4.118 4.340 -0.113 0.000 0.209 16 L C 2.378 179.343 176.870 0.158 0.000 1.083 16 L CA 2.086 57.055 54.840 0.214 0.000 0.752 16 L CB -0.749 41.455 42.059 0.240 0.000 0.899 16 L HN 0.262 nan 8.230 nan 0.000 0.433 17 K N -1.093 119.411 120.400 0.174 0.000 2.063 17 K HA -0.156 4.096 4.320 -0.113 0.000 0.208 17 K C 1.997 178.658 176.600 0.103 0.000 1.048 17 K CA 1.682 58.048 56.287 0.131 0.000 0.928 17 K CB -0.067 32.535 32.500 0.171 0.000 0.713 17 K HN 0.427 nan 8.250 nan 0.000 0.442 18 S N 1.363 117.138 115.700 0.125 0.000 2.345 18 S HA -0.086 4.316 4.470 -0.113 0.000 0.220 18 S C 1.922 176.574 174.600 0.087 0.000 1.031 18 S CA 1.177 59.425 58.200 0.081 0.000 0.996 18 S CB -0.297 62.962 63.200 0.098 0.000 0.882 18 S HN 0.247 nan 8.310 nan 0.000 0.445 19 L N 1.257 122.560 121.223 0.132 0.000 2.043 19 L HA -0.159 4.113 4.340 -0.113 0.000 0.212 19 L C 2.351 179.292 176.870 0.118 0.000 1.075 19 L CA 1.184 56.125 54.840 0.168 0.000 0.752 19 L CB -0.723 41.483 42.059 0.243 0.000 0.891 19 L HN 0.286 nan 8.230 nan 0.000 0.432 20 L N -0.434 120.843 121.223 0.089 0.000 2.017 20 L HA -0.228 4.044 4.340 -0.113 0.000 0.208 20 L C 2.699 179.577 176.870 0.013 0.000 1.073 20 L CA 1.112 55.975 54.840 0.038 0.000 0.745 20 L CB -0.447 41.620 42.059 0.012 0.000 0.894 20 L HN 0.176 nan 8.230 nan 0.000 0.432 21 K N 0.570 120.982 120.400 0.020 0.000 2.113 21 K HA -0.171 4.082 4.320 -0.113 0.000 0.208 21 K C 1.909 178.505 176.600 -0.006 0.000 1.047 21 K CA 1.625 57.915 56.287 0.005 0.000 0.928 21 K CB -0.326 32.177 32.500 0.005 0.000 0.716 21 K HN 0.292 nan 8.250 nan 0.000 0.446 22 A N 0.174 122.990 122.820 -0.007 0.000 2.119 22 A HA 0.028 4.280 4.320 -0.113 0.000 0.216 22 A C 0.120 177.664 177.584 -0.067 0.000 1.152 22 A CA 0.764 52.780 52.037 -0.035 0.000 0.708 22 A CB -0.324 18.653 19.000 -0.038 0.000 0.805 22 A HN 0.431 nan 8.150 nan 0.000 0.460 23 R N -1.583 118.884 120.500 -0.056 0.000 3.251 23 R HA -0.188 4.084 4.340 -0.113 0.000 0.249 23 R C 0.228 176.437 176.300 -0.152 0.000 0.949 23 R CA 0.700 56.758 56.100 -0.070 0.000 0.645 23 R CB -2.203 28.070 30.300 -0.045 0.000 1.065 23 R HN 0.576 nan 8.270 nan 0.000 0.452 24 L N -1.051 119.997 121.223 -0.292 0.000 2.253 24 L HA 0.198 4.470 4.340 -0.113 0.000 0.205 24 L C 0.679 177.096 176.870 -0.755 0.000 1.078 24 L CA 0.812 55.273 54.840 -0.632 0.000 0.805 24 L CB 0.080 41.513 42.059 -1.043 0.000 0.963 24 L HN 0.056 nan 8.230 nan 0.000 0.459 25 F N -0.566 119.385 119.950 0.001 0.000 2.522 25 F HA 0.283 4.741 4.527 -0.115 0.000 0.324 25 F C 0.978 176.778 175.800 -0.000 0.000 1.077 25 F CA -0.990 57.012 58.000 0.003 0.000 0.944 25 F CB 0.952 39.954 39.000 0.002 0.000 1.175 25 F HN -0.171 nan 8.300 nan 0.000 0.468 26 D N 0.566 121.080 120.400 0.190 0.000 2.162 26 D HA -0.023 4.550 4.640 -0.113 0.000 0.205 26 D C -0.146 176.214 176.300 0.100 0.000 0.964 26 D CA 1.178 55.246 54.000 0.112 0.000 0.847 26 D CB 0.281 41.138 40.800 0.096 0.000 0.988 26 D HN 0.615 nan 8.370 nan 0.000 0.480 27 E N 0.286 120.555 120.200 0.115 0.000 2.256 27 E HA 0.566 4.848 4.350 -0.113 0.000 0.268 27 E C -0.610 176.023 176.600 0.054 0.000 0.877 27 E CA -0.375 56.070 56.400 0.074 0.000 0.757 27 E CB 2.951 32.696 29.700 0.075 0.000 1.183 27 E HN -0.047 nan 8.360 nan 0.000 0.418 28 I N 3.526 124.108 120.570 0.021 0.000 2.466 28 I HA 0.325 4.427 4.170 -0.113 0.000 0.289 28 I C -0.836 175.292 176.117 0.018 0.000 1.026 28 I CA -0.982 60.317 61.300 -0.002 0.000 1.078 28 I CB 1.469 39.468 38.000 -0.001 0.000 1.249 28 I HN 0.372 nan 8.210 nan 0.000 0.429 29 I N 6.753 127.373 120.570 0.083 0.000 2.330 29 I HA 0.214 4.316 4.170 -0.113 0.000 0.286 29 I C -0.564 175.749 176.117 0.326 0.000 1.025 29 I CA -0.588 60.807 61.300 0.159 0.000 1.197 29 I CB 0.510 38.544 38.000 0.057 0.000 1.358 29 I HN 0.478 nan 8.210 nan 0.000 0.467 30 Y N 7.767 128.157 120.300 0.149 0.000 2.320 30 Y HA 0.376 4.861 4.550 -0.109 0.000 0.334 30 Y C -1.159 174.943 175.900 0.337 0.000 1.055 30 Y CA -0.495 57.745 58.100 0.233 0.000 1.143 30 Y CB 1.077 39.618 38.460 0.136 0.000 1.193 30 Y HN 0.485 nan 8.280 nan 0.000 0.477 31 Y N 5.352 125.540 120.300 -0.187 0.000 2.331 31 Y HA 0.654 5.138 4.550 -0.110 0.000 0.334 31 Y C -0.625 175.063 175.900 -0.354 0.000 0.960 31 Y CA -1.590 56.334 58.100 -0.294 0.000 1.130 31 Y CB 1.473 39.506 38.460 -0.710 0.000 1.164 31 Y HN 0.753 nan 8.280 nan 0.000 0.458 32 G N 3.932 112.375 108.800 -0.595 0.000 2.487 32 G HA2 0.217 4.109 3.960 -0.113 0.000 0.314 32 G HA3 0.217 4.109 3.960 -0.113 0.000 0.314 32 G C -0.942 173.487 174.900 -0.785 0.000 1.267 32 G CA -0.685 44.044 45.100 -0.619 0.000 0.937 32 G HN 0.625 nan 8.290 nan 0.000 0.481 33 D N 2.152 122.106 120.400 -0.744 0.000 3.032 33 D HA 0.007 4.579 4.640 -0.113 0.000 0.241 33 D C 2.138 178.255 176.300 -0.305 0.000 1.196 33 D CA 0.242 53.943 54.000 -0.497 0.000 0.927 33 D CB -0.036 40.631 40.800 -0.222 0.000 1.129 33 D HN 0.303 nan 8.370 nan 0.000 0.458 34 S N -0.813 114.726 115.700 -0.269 0.000 2.465 34 S HA -0.207 4.196 4.470 -0.113 0.000 0.241 34 S C 1.950 176.482 174.600 -0.113 0.000 1.000 34 S CA 0.724 58.825 58.200 -0.164 0.000 0.964 34 S CB -0.105 63.030 63.200 -0.109 0.000 0.763 34 S HN 0.315 nan 8.310 nan 0.000 0.512 35 A N 1.673 124.421 122.820 -0.119 0.000 2.067 35 A HA 0.203 4.456 4.320 -0.113 0.000 0.217 35 A C 2.247 179.786 177.584 -0.074 0.000 1.156 35 A CA 0.469 52.450 52.037 -0.094 0.000 0.683 35 A CB -0.151 18.799 19.000 -0.084 0.000 0.808 35 A HN 0.569 nan 8.150 nan 0.000 0.455 36 R N -1.402 119.044 120.500 -0.090 0.000 2.446 36 R HA 0.231 4.504 4.340 -0.113 0.000 0.254 36 R C 0.149 176.493 176.300 0.073 0.000 0.918 36 R CA -0.121 55.947 56.100 -0.053 0.000 1.069 36 R CB 0.364 30.500 30.300 -0.274 0.000 1.194 36 R HN 0.264 nan 8.270 nan 0.000 0.534 37 V N 4.181 124.107 119.914 0.020 0.000 2.901 37 V HA 0.080 4.132 4.120 -0.113 0.000 0.307 37 V C -1.829 174.306 176.094 0.068 0.000 1.084 37 V CA -1.117 61.194 62.300 0.019 0.000 1.184 37 V CB 0.892 32.648 31.823 -0.113 0.000 0.941 37 V HN 0.105 nan 8.190 nan 0.000 0.493 38 P HA 0.274 nan 4.420 nan 0.000 0.281 38 P C -0.594 176.888 177.300 0.303 0.000 1.264 38 P CA -0.237 62.920 63.100 0.094 0.000 0.824 38 P CB 1.062 32.781 31.700 0.031 0.000 1.092 39 Y N -0.146 120.171 120.300 0.028 0.000 2.441 39 Y HA 0.142 4.626 4.550 -0.109 0.000 0.288 39 Y C 2.710 178.629 175.900 0.032 0.000 1.118 39 Y CA 1.055 59.210 58.100 0.092 0.000 1.215 39 Y CB -1.484 37.033 38.460 0.094 0.000 1.118 39 Y HN 0.469 nan 8.280 nan 0.000 0.547 40 G N -0.297 108.597 108.800 0.157 0.000 2.485 40 G HA2 -0.269 3.623 3.960 -0.113 0.000 0.221 40 G HA3 -0.269 3.623 3.960 -0.113 0.000 0.221 40 G C 1.473 176.400 174.900 0.045 0.000 1.115 40 G CA 1.840 46.979 45.100 0.065 0.000 0.751 40 G HN 0.451 nan 8.290 nan 0.000 0.567 41 T N -2.479 112.108 114.554 0.056 0.000 3.122 41 T HA 0.391 4.673 4.350 -0.113 0.000 0.250 41 T C 0.831 175.548 174.700 0.028 0.000 1.067 41 T CA -0.115 62.008 62.100 0.038 0.000 0.966 41 T CB 0.378 69.271 68.868 0.041 0.000 1.002 41 T HN 0.195 nan 8.240 nan 0.000 0.542 42 K N 1.901 122.317 120.400 0.027 0.000 2.288 42 K HA 0.406 4.658 4.320 -0.113 0.000 0.234 42 K C -0.144 176.424 176.600 -0.053 0.000 1.037 42 K CA -1.028 55.248 56.287 -0.017 0.000 0.914 42 K CB 0.699 33.180 32.500 -0.031 0.000 1.197 42 K HN 0.373 nan 8.250 nan 0.000 0.471 43 D N 0.041 120.383 120.400 -0.096 0.000 2.312 43 D HA 0.094 4.666 4.640 -0.113 0.000 0.248 43 D C -2.054 174.165 176.300 -0.134 0.000 1.086 43 D CA -1.611 52.330 54.000 -0.099 0.000 0.948 43 D CB 1.249 41.992 40.800 -0.096 0.000 1.162 43 D HN 0.051 nan 8.370 nan 0.000 0.446 44 P HA -0.145 nan 4.420 nan 0.000 0.215 44 P C 1.422 178.641 177.300 -0.135 0.000 1.157 44 P CA 1.774 64.815 63.100 -0.098 0.000 0.874 44 P CB 0.020 31.682 31.700 -0.064 0.000 0.790 45 T N -1.175 113.297 114.554 -0.137 0.000 2.684 45 T HA -0.145 4.137 4.350 -0.113 0.000 0.267 45 T C 1.789 176.341 174.700 -0.248 0.000 1.036 45 T CA 2.086 64.095 62.100 -0.152 0.000 1.148 45 T CB -1.323 67.472 68.868 -0.122 0.000 0.863 45 T HN 0.190 nan 8.240 nan 0.000 0.436 46 T N 2.102 116.453 114.554 -0.339 0.000 2.708 46 T HA 0.018 4.300 4.350 -0.113 0.000 0.266 46 T C 1.997 176.132 174.700 -0.943 0.000 1.037 46 T CA 1.013 62.736 62.100 -0.628 0.000 1.146 46 T CB -0.435 68.058 68.868 -0.624 0.000 0.865 46 T HN 0.337 nan 8.240 nan 0.000 0.435 47 I N 0.711 120.900 120.570 -0.634 0.000 2.286 47 I HA -0.173 3.929 4.170 -0.113 0.000 0.248 47 I C 2.466 178.448 176.117 -0.224 0.000 1.115 47 I CA 1.292 62.305 61.300 -0.479 0.000 1.392 47 I CB -0.332 37.546 38.000 -0.203 0.000 1.065 47 I HN 0.218 nan 8.210 nan 0.000 0.418 48 K N 0.326 120.621 120.400 -0.175 0.000 2.057 48 K HA -0.253 3.999 4.320 -0.113 0.000 0.207 48 K C 2.172 178.731 176.600 -0.067 0.000 1.049 48 K CA 1.379 57.621 56.287 -0.075 0.000 0.931 48 K CB -0.224 32.234 32.500 -0.070 0.000 0.714 48 K HN 0.129 nan 8.250 nan 0.000 0.440 49 Q N 0.506 120.222 119.800 -0.141 0.000 2.124 49 Q HA -0.128 4.145 4.340 -0.113 0.000 0.202 49 Q C 1.729 177.782 176.000 0.089 0.000 0.977 49 Q CA 1.582 57.341 55.803 -0.073 0.000 0.850 49 Q CB -0.139 28.528 28.738 -0.119 0.000 0.901 49 Q HN 0.171 nan 8.270 nan 0.000 0.429 50 F N -0.433 119.460 119.950 -0.095 0.000 2.171 50 F HA 0.052 4.512 4.527 -0.113 0.000 0.300 50 F C 2.223 178.056 175.800 0.055 0.000 1.090 50 F CA 1.110 59.077 58.000 -0.055 0.000 1.293 50 F CB -1.341 37.484 39.000 -0.293 0.000 1.013 50 F HN 0.275 nan 8.300 nan 0.000 0.486 51 G N 0.103 109.060 108.800 0.262 0.000 2.421 51 G HA2 -0.211 3.681 3.960 -0.113 0.000 0.216 51 G HA3 -0.211 3.681 3.960 -0.113 0.000 0.216 51 G C 1.698 176.622 174.900 0.039 0.000 1.171 51 G CA 0.609 45.828 45.100 0.198 0.000 0.775 51 G HN 0.197 nan 8.290 nan 0.000 0.543 52 L N 0.830 122.060 121.223 0.012 0.000 2.083 52 L HA -0.007 4.265 4.340 -0.113 0.000 0.209 52 L C 2.718 179.563 176.870 -0.042 0.000 1.083 52 L CA 1.475 56.282 54.840 -0.055 0.000 0.752 52 L CB -0.812 41.171 42.059 -0.127 0.000 0.899 52 L HN 0.346 nan 8.230 nan 0.000 0.433 53 E N -0.935 119.267 120.200 0.003 0.000 2.204 53 E HA -0.159 4.124 4.350 -0.113 0.000 0.194 53 E C 2.226 178.815 176.600 -0.019 0.000 0.989 53 E CA 0.880 57.288 56.400 0.013 0.000 0.824 53 E CB -0.141 29.604 29.700 0.075 0.000 0.756 53 E HN 0.506 nan 8.360 nan 0.000 0.477 54 A N 0.879 123.619 122.820 -0.133 0.000 1.969 54 A HA -0.154 4.098 4.320 -0.113 0.000 0.218 54 A C 2.029 179.603 177.584 -0.016 0.000 1.169 54 A CA 0.880 52.725 52.037 -0.320 0.000 0.635 54 A CB -0.291 17.861 19.000 -1.414 0.000 0.810 54 A HN 0.090 nan 8.150 nan 0.000 0.445 55 L N 0.519 121.729 121.223 -0.022 0.000 2.012 55 L HA -0.193 4.079 4.340 -0.113 0.000 0.210 55 L C 1.949 178.861 176.870 0.070 0.000 1.073 55 L CA 2.123 56.998 54.840 0.058 0.000 0.748 55 L CB -0.896 41.170 42.059 0.013 0.000 0.891 55 L HN 0.376 nan 8.230 nan 0.000 0.431 56 D N -1.215 119.190 120.400 0.008 0.000 2.149 56 D HA -0.265 4.307 4.640 -0.113 0.000 0.198 56 D C 2.127 178.377 176.300 -0.082 0.000 0.990 56 D CA 1.195 55.176 54.000 -0.031 0.000 0.839 56 D CB -0.251 40.527 40.800 -0.038 0.000 0.948 56 D HN 0.314 nan 8.370 nan 0.000 0.460 57 F N 0.373 120.177 119.950 -0.243 0.000 2.171 57 F HA -0.154 4.307 4.527 -0.110 0.000 0.300 57 F C 1.869 177.427 175.800 -0.403 0.000 1.090 57 F CA 1.210 58.922 58.000 -0.481 0.000 1.293 57 F CB -0.245 38.155 39.000 -1.000 0.000 1.013 57 F HN -0.177 nan 8.300 nan 0.000 0.486 58 F N 0.426 120.280 119.950 -0.160 0.000 2.473 58 F HA 0.045 4.503 4.527 -0.115 0.000 0.294 58 F C 2.126 177.858 175.800 -0.113 0.000 1.103 58 F CA 0.568 58.503 58.000 -0.108 0.000 1.442 58 F CB -0.565 38.426 39.000 -0.015 0.000 1.097 58 F HN -0.235 nan 8.300 nan 0.000 0.547 59 K N 0.431 120.854 120.400 0.037 0.000 2.097 59 K HA -0.226 4.026 4.320 -0.113 0.000 0.214 59 K C -0.656 175.896 176.600 -0.079 0.000 1.052 59 K CA 2.038 58.314 56.287 -0.017 0.000 0.932 59 K CB -1.631 30.842 32.500 -0.045 0.000 0.716 59 K HN 0.290 nan 8.250 nan 0.000 0.455 60 P HA -0.081 nan 4.420 nan 0.000 0.245 60 P C 0.541 177.651 177.300 -0.316 0.000 1.206 60 P CA 1.085 64.024 63.100 -0.270 0.000 0.781 60 P CB 0.118 31.594 31.700 -0.374 0.000 0.994 61 H N 0.628 119.583 119.070 -0.191 0.000 2.548 61 H HA 0.056 4.545 4.556 -0.112 0.000 0.268 61 H C 0.148 175.453 175.328 -0.038 0.000 0.975 61 H CA 0.649 56.618 56.048 -0.130 0.000 1.195 61 H CB 0.082 29.767 29.762 -0.128 0.000 1.397 61 H HN 0.100 nan 8.280 nan 0.000 0.572 62 E N 0.284 120.519 120.200 0.059 0.000 2.271 62 E HA -0.197 4.085 4.350 -0.113 0.000 0.223 62 E C 0.181 176.820 176.600 0.065 0.000 1.223 62 E CA 0.431 56.857 56.400 0.044 0.000 0.704 62 E CB -2.547 27.165 29.700 0.019 0.000 1.194 62 E HN 0.662 nan 8.360 nan 0.000 0.375 63 I N -2.972 117.645 120.570 0.077 0.000 2.532 63 I HA 0.243 4.345 4.170 -0.113 0.000 0.292 63 I C 1.286 177.408 176.117 0.008 0.000 1.014 63 I CA -0.535 60.788 61.300 0.037 0.000 1.340 63 I CB 0.944 38.950 38.000 0.010 0.000 1.422 63 I HN -0.128 nan 8.210 nan 0.000 0.528 64 E N 3.140 123.340 120.200 -0.000 0.000 2.447 64 E HA 0.214 4.496 4.350 -0.113 0.000 0.195 64 E C -0.450 176.154 176.600 0.007 0.000 1.028 64 E CA 0.249 56.663 56.400 0.023 0.000 0.876 64 E CB 0.610 30.345 29.700 0.058 0.000 0.885 64 E HN 0.543 nan 8.360 nan 0.000 0.500 65 L N 0.309 121.487 121.223 -0.074 0.000 2.591 65 L HA 0.388 4.660 4.340 -0.113 0.000 0.257 65 L C -2.294 174.436 176.870 -0.234 0.000 0.935 65 L CA -1.026 53.740 54.840 -0.124 0.000 0.873 65 L CB 1.894 43.861 42.059 -0.154 0.000 1.397 65 L HN -0.112 nan 8.230 nan 0.000 0.414 66 L N 5.217 126.301 121.223 -0.231 0.000 2.325 66 L HA 0.670 4.942 4.340 -0.113 0.000 0.281 66 L C -1.223 175.506 176.870 -0.235 0.000 1.004 66 L CA -0.100 54.543 54.840 -0.329 0.000 0.823 66 L CB 1.288 43.126 42.059 -0.370 0.000 1.236 66 L HN 0.586 nan 8.230 nan 0.000 0.415 67 I N 5.827 126.253 120.570 -0.239 0.000 2.321 67 I HA 0.275 4.377 4.170 -0.113 0.000 0.291 67 I C -0.414 175.655 176.117 -0.080 0.000 0.998 67 I CA -0.805 60.414 61.300 -0.136 0.000 1.227 67 I CB 1.698 39.627 38.000 -0.118 0.000 1.368 67 I HN 0.278 nan 8.210 nan 0.000 0.466 68 V N 7.244 127.140 119.914 -0.030 0.000 2.299 68 V HA 0.142 4.194 4.120 -0.113 0.000 0.255 68 V C 1.229 177.284 176.094 -0.063 0.000 1.100 68 V CA -0.042 62.264 62.300 0.010 0.000 0.938 68 V CB 0.615 32.480 31.823 0.071 0.000 1.139 68 V HN 0.984 nan 8.190 nan 0.000 0.490 69 A N 2.966 125.717 122.820 -0.114 0.000 2.067 69 A HA -0.126 4.126 4.320 -0.113 0.000 0.219 69 A C 1.395 178.891 177.584 -0.146 0.000 1.158 69 A CA 0.756 52.733 52.037 -0.100 0.000 0.661 69 A CB -0.247 18.707 19.000 -0.077 0.000 0.801 69 A HN 0.711 nan 8.150 nan 0.000 0.452 70 C N 0.857 120.010 119.300 -0.245 0.000 2.629 70 C HA 0.276 4.668 4.460 -0.113 0.000 0.410 70 C C 1.473 176.387 174.990 -0.126 0.000 1.339 70 C CA -0.363 58.505 59.018 -0.251 0.000 1.810 70 C CB -1.260 26.230 27.740 -0.416 0.000 2.549 70 C HN 0.642 nan 8.230 nan 0.000 0.589 71 N N 2.145 120.787 118.700 -0.097 0.000 2.270 71 N HA -0.067 4.605 4.740 -0.113 0.000 0.181 71 N C 1.738 177.243 175.510 -0.007 0.000 1.016 71 N CA 1.633 54.666 53.050 -0.028 0.000 0.870 71 N CB -0.022 38.462 38.487 -0.004 0.000 0.979 71 N HN 0.773 nan 8.380 nan 0.000 0.431 72 T N -0.000 114.541 114.554 -0.022 0.000 2.770 72 T HA -0.013 4.270 4.350 -0.113 0.000 0.263 72 T C 1.996 176.745 174.700 0.081 0.000 1.039 72 T CA 1.210 63.332 62.100 0.037 0.000 1.142 72 T CB -0.374 68.535 68.868 0.068 0.000 0.868 72 T HN 0.312 nan 8.240 nan 0.000 0.435 73 A N 1.237 124.117 122.820 0.100 0.000 1.933 73 A HA -0.067 4.185 4.320 -0.113 0.000 0.218 73 A C 2.593 180.237 177.584 0.099 0.000 1.175 73 A CA 1.829 53.971 52.037 0.174 0.000 0.628 73 A CB -0.829 18.296 19.000 0.207 0.000 0.814 73 A HN 0.422 nan 8.150 nan 0.000 0.444 74 S N -0.255 115.464 115.700 0.033 0.000 2.382 74 S HA -0.032 4.370 4.470 -0.113 0.000 0.228 74 S C 2.180 176.765 174.600 -0.025 0.000 1.027 74 S CA 1.166 59.365 58.200 -0.002 0.000 0.991 74 S CB -0.331 62.843 63.200 -0.044 0.000 0.823 74 S HN 0.785 nan 8.310 nan 0.000 0.469 75 A N 0.271 123.076 122.820 -0.024 0.000 2.067 75 A HA 0.179 4.432 4.320 -0.113 0.000 0.217 75 A C 1.717 179.290 177.584 -0.017 0.000 1.156 75 A CA 0.818 52.829 52.037 -0.043 0.000 0.683 75 A CB -0.069 18.915 19.000 -0.027 0.000 0.808 75 A HN 0.391 nan 8.150 nan 0.000 0.455 76 L N -2.772 118.459 121.223 0.013 0.000 2.685 76 L HA 0.325 4.598 4.340 -0.113 0.000 0.235 76 L C 2.064 178.948 176.870 0.023 0.000 1.070 76 L CA 1.499 56.345 54.840 0.010 0.000 0.888 76 L CB -0.730 41.333 42.059 0.006 0.000 1.203 76 L HN 0.366 nan 8.230 nan 0.000 0.499 77 A N -1.209 121.646 122.820 0.057 0.000 2.469 77 A HA 0.138 4.390 4.320 -0.113 0.000 0.245 77 A C 1.829 179.461 177.584 0.081 0.000 1.221 77 A CA -0.072 52.009 52.037 0.073 0.000 0.946 77 A CB 0.169 19.238 19.000 0.115 0.000 1.049 77 A HN 0.160 nan 8.150 nan 0.000 0.529 78 L N 0.702 121.963 121.223 0.064 0.000 1.990 78 L HA -0.198 4.074 4.340 -0.113 0.000 0.213 78 L C 2.130 179.031 176.870 0.053 0.000 1.072 78 L CA 2.777 57.649 54.840 0.054 0.000 0.755 78 L CB -0.518 41.551 42.059 0.017 0.000 0.889 78 L HN 0.596 nan 8.230 nan 0.000 0.432 79 E N -0.817 119.406 120.200 0.039 0.000 2.048 79 E HA -0.325 3.957 4.350 -0.113 0.000 0.202 79 E C 1.986 178.633 176.600 0.077 0.000 1.021 79 E CA 2.022 58.446 56.400 0.040 0.000 0.825 79 E CB -0.052 29.663 29.700 0.025 0.000 0.756 79 E HN 0.564 nan 8.360 nan 0.000 0.454 80 E N 0.119 120.387 120.200 0.112 0.000 2.023 80 E HA -0.209 4.073 4.350 -0.113 0.000 0.196 80 E C 2.120 178.895 176.600 0.291 0.000 1.003 80 E CA 1.701 58.235 56.400 0.223 0.000 0.809 80 E CB -0.211 29.589 29.700 0.167 0.000 0.755 80 E HN 0.308 nan 8.360 nan 0.000 0.449 81 M N 0.380 120.082 119.600 0.171 0.000 2.116 81 M HA -0.334 4.078 4.480 -0.113 0.000 0.255 81 M C 2.299 178.689 176.300 0.150 0.000 1.075 81 M CA 1.840 57.228 55.300 0.146 0.000 1.087 81 M CB -0.422 32.231 32.600 0.089 0.000 1.340 81 M HN 0.151 nan 8.290 nan 0.000 0.402 82 Q N -0.148 119.716 119.800 0.106 0.000 2.079 82 Q HA -0.180 4.092 4.340 -0.113 0.000 0.200 82 Q C 2.082 178.104 176.000 0.037 0.000 0.974 82 Q CA 1.340 57.182 55.803 0.064 0.000 0.840 82 Q CB -0.329 28.434 28.738 0.042 0.000 0.898 82 Q HN 0.484 nan 8.270 nan 0.000 0.430 83 K N 0.614 121.019 120.400 0.009 0.000 2.113 83 K HA -0.175 4.078 4.320 -0.113 0.000 0.208 83 K C -0.176 176.243 176.600 -0.300 0.000 1.047 83 K CA 1.145 57.320 56.287 -0.187 0.000 0.928 83 K CB 0.040 32.347 32.500 -0.322 0.000 0.716 83 K HN 0.160 nan 8.250 nan 0.000 0.446 84 Y N 0.397 120.700 120.300 0.004 0.000 2.931 84 Y HA 0.388 4.870 4.550 -0.113 0.000 0.330 84 Y C -0.557 175.345 175.900 0.002 0.000 1.115 84 Y CA -0.628 57.473 58.100 0.002 0.000 1.283 84 Y CB 1.147 39.607 38.460 0.001 0.000 1.215 84 Y HN -0.108 nan 8.280 nan 0.000 0.534 85 S N 1.473 117.227 115.700 0.090 0.000 2.582 85 S HA 0.267 4.669 4.470 -0.113 0.000 0.287 85 S C 0.128 174.749 174.600 0.036 0.000 1.146 85 S CA -0.890 57.349 58.200 0.064 0.000 0.941 85 S CB 0.840 64.075 63.200 0.057 0.000 1.115 85 S HN 0.464 nan 8.310 nan 0.000 0.458 86 K N 2.758 123.178 120.400 0.032 0.000 2.366 86 K HA 0.176 4.428 4.320 -0.113 0.000 0.198 86 K C 1.073 177.689 176.600 0.027 0.000 1.044 86 K CA 0.670 56.971 56.287 0.024 0.000 0.973 86 K CB -0.379 32.133 32.500 0.020 0.000 0.767 86 K HN 0.781 nan 8.250 nan 0.000 0.475 87 I N -1.386 119.202 120.570 0.030 0.000 3.023 87 I HA 0.468 4.570 4.170 -0.113 0.000 0.312 87 I C -2.697 173.448 176.117 0.047 0.000 1.056 87 I CA -2.920 58.401 61.300 0.037 0.000 1.033 87 I CB 1.988 39.999 38.000 0.019 0.000 1.233 87 I HN -0.285 nan 8.210 nan 0.000 0.462 88 P HA 0.369 nan 4.420 nan 0.000 0.279 88 P C -0.987 176.336 177.300 0.038 0.000 1.239 88 P CA 0.086 63.253 63.100 0.111 0.000 0.789 88 P CB 1.358 33.217 31.700 0.265 0.000 0.933 89 I N 2.749 123.342 120.570 0.039 0.000 2.410 89 I HA 0.273 4.375 4.170 -0.113 0.000 0.286 89 I C -0.298 175.827 176.117 0.014 0.000 1.009 89 I CA -1.067 60.231 61.300 -0.002 0.000 1.111 89 I CB 2.214 40.218 38.000 0.007 0.000 1.262 89 I HN -0.005 nan 8.210 nan 0.000 0.443 90 V N 5.400 125.303 119.914 -0.017 0.000 2.417 90 V HA 0.592 4.644 4.120 -0.113 0.000 0.291 90 V C 0.704 176.782 176.094 -0.028 0.000 1.024 90 V CA -0.433 61.866 62.300 -0.001 0.000 0.861 90 V CB 1.523 33.365 31.823 0.031 0.000 0.985 90 V HN 0.874 nan 8.190 nan 0.000 0.436 91 G N 2.156 110.928 108.800 -0.047 0.000 2.535 91 G HA2 0.471 4.364 3.960 -0.113 0.000 0.303 91 G HA3 0.471 4.364 3.960 -0.113 0.000 0.303 91 G C 0.723 175.580 174.900 -0.072 0.000 1.237 91 G CA 0.091 45.159 45.100 -0.053 0.000 0.986 91 G HN 0.971 nan 8.290 nan 0.000 0.494 92 V N -1.742 118.137 119.914 -0.057 0.000 3.596 92 V HA 0.334 4.386 4.120 -0.113 0.000 0.289 92 V C 1.717 177.783 176.094 -0.046 0.000 1.336 92 V CA 0.235 62.516 62.300 -0.033 0.000 1.137 92 V CB -0.810 31.015 31.823 0.004 0.000 0.966 92 V HN 0.606 nan 8.190 nan 0.000 0.428 93 I N 0.060 120.550 120.570 -0.134 0.000 2.364 93 I HA 0.029 4.131 4.170 -0.113 0.000 0.241 93 I C 2.590 178.564 176.117 -0.238 0.000 1.082 93 I CA 1.210 62.349 61.300 -0.270 0.000 1.401 93 I CB -0.100 37.613 38.000 -0.479 0.000 1.126 93 I HN 0.307 nan 8.210 nan 0.000 0.429 94 E N 1.559 121.618 120.200 -0.235 0.000 2.097 94 E HA -0.198 4.084 4.350 -0.113 0.000 0.196 94 E C -0.765 175.700 176.600 -0.225 0.000 1.000 94 E CA 1.951 58.217 56.400 -0.223 0.000 0.804 94 E CB -1.237 28.317 29.700 -0.243 0.000 0.740 94 E HN 0.257 nan 8.360 nan 0.000 0.454 95 P HA -0.063 nan 4.420 nan 0.000 0.218 95 P C 1.090 178.368 177.300 -0.036 0.000 1.148 95 P CA 1.441 64.414 63.100 -0.211 0.000 0.822 95 P CB 0.070 31.674 31.700 -0.159 0.000 0.784 96 S N -1.129 114.567 115.700 -0.006 0.000 2.428 96 S HA -0.044 4.358 4.470 -0.113 0.000 0.230 96 S C 1.758 176.387 174.600 0.047 0.000 1.014 96 S CA 0.666 58.904 58.200 0.064 0.000 0.957 96 S CB -0.694 62.600 63.200 0.157 0.000 0.784 96 S HN 0.045 nan 8.310 nan 0.000 0.499 97 I N 1.365 121.942 120.570 0.011 0.000 2.252 97 I HA -0.080 4.022 4.170 -0.113 0.000 0.245 97 I C 1.889 178.023 176.117 0.028 0.000 1.102 97 I CA 1.085 62.390 61.300 0.009 0.000 1.385 97 I CB -1.299 36.694 38.000 -0.011 0.000 1.064 97 I HN 0.259 nan 8.210 nan 0.000 0.414 98 L N 1.015 122.256 121.223 0.029 0.000 2.093 98 L HA -0.082 4.190 4.340 -0.113 0.000 0.208 98 L C 2.712 179.627 176.870 0.075 0.000 1.085 98 L CA 1.800 56.680 54.840 0.067 0.000 0.755 98 L CB -1.329 40.784 42.059 0.090 0.000 0.904 98 L HN 0.174 nan 8.230 nan 0.000 0.435 99 A N -0.500 122.358 122.820 0.063 0.000 1.930 99 A HA -0.142 4.110 4.320 -0.113 0.000 0.217 99 A C 2.329 179.940 177.584 0.046 0.000 1.175 99 A CA 1.532 53.606 52.037 0.063 0.000 0.627 99 A CB -0.624 18.415 19.000 0.065 0.000 0.815 99 A HN 0.362 nan 8.150 nan 0.000 0.443 100 I N -0.528 120.054 120.570 0.020 0.000 2.202 100 I HA -0.262 3.840 4.170 -0.113 0.000 0.242 100 I C 2.373 178.529 176.117 0.064 0.000 1.091 100 I CA 1.544 62.828 61.300 -0.027 0.000 1.368 100 I CB -0.370 37.524 38.000 -0.176 0.000 1.058 100 I HN 0.272 nan 8.210 nan 0.000 0.410 101 K N 0.858 121.332 120.400 0.124 0.000 2.127 101 K HA -0.228 4.024 4.320 -0.113 0.000 0.208 101 K C 2.041 178.731 176.600 0.151 0.000 1.047 101 K CA 1.760 58.176 56.287 0.215 0.000 0.927 101 K CB -0.255 32.347 32.500 0.170 0.000 0.716 101 K HN 0.489 nan 8.250 nan 0.000 0.450 102 R N 0.089 120.652 120.500 0.104 0.000 2.290 102 R HA 0.047 4.319 4.340 -0.113 0.000 0.197 102 R C 1.370 177.711 176.300 0.069 0.000 0.913 102 R CA 0.511 56.659 56.100 0.079 0.000 1.040 102 R CB 0.169 30.510 30.300 0.068 0.000 0.992 102 R HN 0.190 nan 8.270 nan 0.000 0.500 103 Q N 0.642 120.483 119.800 0.069 0.000 2.392 103 Q HA 0.202 4.474 4.340 -0.113 0.000 0.219 103 Q C -0.284 175.751 176.000 0.059 0.000 0.895 103 Q CA 0.194 56.028 55.803 0.051 0.000 0.929 103 Q CB 1.679 30.439 28.738 0.036 0.000 1.077 103 Q HN 0.048 nan 8.270 nan 0.000 0.532 104 V N 2.069 122.041 119.914 0.096 0.000 2.289 104 V HA 0.101 4.153 4.120 -0.113 0.000 0.272 104 V C 0.501 176.711 176.094 0.193 0.000 1.026 104 V CA -0.261 62.120 62.300 0.135 0.000 0.807 104 V CB 1.131 33.035 31.823 0.134 0.000 1.044 104 V HN 0.142 nan 8.190 nan 0.000 0.443 105 E N 1.351 121.614 120.200 0.106 0.000 2.017 105 E HA -0.126 4.156 4.350 -0.113 0.000 0.193 105 E C 0.908 177.531 176.600 0.037 0.000 0.997 105 E CA 0.908 57.346 56.400 0.064 0.000 0.804 105 E CB 0.050 29.771 29.700 0.035 0.000 0.757 105 E HN 0.743 nan 8.360 nan 0.000 0.448 106 D N 1.194 121.621 120.400 0.046 0.000 2.412 106 D HA -0.047 4.526 4.640 -0.113 0.000 0.257 106 D C 0.437 176.753 176.300 0.027 0.000 1.217 106 D CA 0.159 54.172 54.000 0.022 0.000 0.897 106 D CB 0.706 41.522 40.800 0.028 0.000 1.132 106 D HN -0.252 nan 8.370 nan 0.000 0.493 107 K N 2.314 122.659 120.400 -0.092 0.000 2.439 107 K HA 0.065 4.317 4.320 -0.113 0.000 0.197 107 K C 0.942 177.528 176.600 -0.024 0.000 1.041 107 K CA 0.410 56.567 56.287 -0.217 0.000 0.970 107 K CB 0.170 32.487 32.500 -0.305 0.000 0.773 107 K HN 0.366 nan 8.250 nan 0.000 0.479 108 N N 0.156 118.862 118.700 0.010 0.000 2.236 108 N HA 0.089 4.762 4.740 -0.113 0.000 0.196 108 N C -0.336 175.198 175.510 0.041 0.000 1.114 108 N CA 0.081 53.146 53.050 0.024 0.000 0.859 108 N CB 0.501 38.990 38.487 0.004 0.000 0.982 108 N HN 0.014 nan 8.380 nan 0.000 0.493 109 A N 2.493 125.354 122.820 0.068 0.000 2.524 109 A HA 0.226 4.478 4.320 -0.113 0.000 0.250 109 A C -2.221 175.377 177.584 0.022 0.000 1.078 109 A CA -0.647 51.416 52.037 0.044 0.000 0.761 109 A CB -0.191 18.847 19.000 0.064 0.000 1.012 109 A HN -0.047 nan 8.150 nan 0.000 0.500 110 P HA 0.209 nan 4.420 nan 0.000 0.265 110 P C -0.786 176.450 177.300 -0.106 0.000 1.222 110 P CA 0.635 63.695 63.100 -0.067 0.000 0.767 110 P CB 0.208 31.853 31.700 -0.091 0.000 0.801 111 I N 4.309 124.811 120.570 -0.113 0.000 2.433 111 I HA 0.346 4.448 4.170 -0.113 0.000 0.292 111 I C -0.279 175.721 176.117 -0.195 0.000 1.001 111 I CA -1.013 60.193 61.300 -0.157 0.000 1.119 111 I CB 1.741 39.646 38.000 -0.158 0.000 1.289 111 I HN 0.129 nan 8.210 nan 0.000 0.438 112 L N 8.287 129.383 121.223 -0.212 0.000 2.313 112 L HA 0.568 4.840 4.340 -0.113 0.000 0.283 112 L C -0.850 175.920 176.870 -0.167 0.000 1.013 112 L CA -0.395 54.324 54.840 -0.202 0.000 0.816 112 L CB 1.669 43.598 42.059 -0.217 0.000 1.236 112 L HN 0.285 nan 8.230 nan 0.000 0.419 113 V N 6.280 126.107 119.914 -0.145 0.000 2.394 113 V HA 0.455 4.507 4.120 -0.113 0.000 0.282 113 V C -0.344 175.728 176.094 -0.036 0.000 1.031 113 V CA -0.570 61.656 62.300 -0.125 0.000 0.881 113 V CB 1.355 33.151 31.823 -0.044 0.000 0.982 113 V HN 0.502 nan 8.190 nan 0.000 0.451 114 L N 4.509 125.727 121.223 -0.008 0.000 2.317 114 L HA 0.987 5.259 4.340 -0.113 0.000 0.281 114 L C 0.529 177.526 176.870 0.212 0.000 1.024 114 L CA 0.433 55.372 54.840 0.165 0.000 0.810 114 L CB 1.331 43.579 42.059 0.315 0.000 1.240 114 L HN 0.848 nan 8.230 nan 0.000 0.427 115 G N 0.260 109.196 108.800 0.226 0.000 2.554 115 G HA2 0.512 4.404 3.960 -0.113 0.000 0.306 115 G HA3 0.512 4.404 3.960 -0.113 0.000 0.306 115 G C -0.771 174.169 174.900 0.068 0.000 1.320 115 G CA 0.003 45.154 45.100 0.085 0.000 0.800 115 G HN 0.619 nan 8.290 nan 0.000 0.481 116 T N -1.238 113.307 114.554 -0.016 0.000 2.754 116 T HA 0.310 4.592 4.350 -0.113 0.000 0.286 116 T C 1.293 175.986 174.700 -0.011 0.000 0.997 116 T CA 0.163 62.254 62.100 -0.015 0.000 0.982 116 T CB 1.322 70.170 68.868 -0.033 0.000 1.027 116 T HN 0.530 nan 8.240 nan 0.000 0.529 117 K N 0.480 120.872 120.400 -0.013 0.000 2.057 117 K HA -0.064 4.188 4.320 -0.113 0.000 0.207 117 K C 2.665 179.265 176.600 -0.001 0.000 1.049 117 K CA 1.275 57.557 56.287 -0.009 0.000 0.931 117 K CB -0.655 31.844 32.500 -0.001 0.000 0.714 117 K HN 0.700 nan 8.250 nan 0.000 0.440 118 A N 1.104 123.928 122.820 0.006 0.000 1.877 118 A HA -0.154 4.099 4.320 -0.113 0.000 0.216 118 A C 2.275 179.865 177.584 0.011 0.000 1.186 118 A CA 2.039 54.080 52.037 0.007 0.000 0.620 118 A CB -1.005 18.006 19.000 0.017 0.000 0.822 118 A HN 0.246 nan 8.150 nan 0.000 0.443 119 T N 0.435 115.002 114.554 0.023 0.000 2.746 119 T HA -0.101 4.181 4.350 -0.113 0.000 0.267 119 T C 1.777 176.508 174.700 0.053 0.000 1.039 119 T CA 1.456 63.586 62.100 0.050 0.000 1.142 119 T CB -0.258 68.657 68.868 0.078 0.000 0.866 119 T HN 0.301 nan 8.240 nan 0.000 0.444 120 I N 1.265 121.851 120.570 0.028 0.000 2.286 120 I HA -0.072 4.030 4.170 -0.113 0.000 0.245 120 I C 2.582 178.679 176.117 -0.033 0.000 1.104 120 I CA 1.222 62.524 61.300 0.003 0.000 1.397 120 I CB -1.346 36.660 38.000 0.012 0.000 1.072 120 I HN 0.224 nan 8.210 nan 0.000 0.417 121 Q N 1.617 121.406 119.800 -0.018 0.000 2.234 121 Q HA -0.178 4.094 4.340 -0.113 0.000 0.206 121 Q C 2.263 178.243 176.000 -0.033 0.000 0.980 121 Q CA 2.182 57.971 55.803 -0.023 0.000 0.869 121 Q CB -0.405 28.324 28.738 -0.014 0.000 0.912 121 Q HN 0.568 nan 8.270 nan 0.000 0.436 122 S N -0.474 115.208 115.700 -0.029 0.000 2.515 122 S HA -0.070 4.332 4.470 -0.113 0.000 0.231 122 S C 0.669 175.237 174.600 -0.054 0.000 0.987 122 S CA 0.640 58.819 58.200 -0.034 0.000 0.936 122 S CB -0.258 62.927 63.200 -0.025 0.000 0.766 122 S HN 0.558 nan 8.310 nan 0.000 0.528 123 N N 0.616 119.265 118.700 -0.085 0.000 2.778 123 N HA -0.248 4.424 4.740 -0.113 0.000 0.249 123 N C 1.003 176.456 175.510 -0.096 0.000 1.069 123 N CA 0.973 53.940 53.050 -0.138 0.000 0.831 123 N CB -1.829 36.598 38.487 -0.099 0.000 1.142 123 N HN 0.658 nan 8.380 nan 0.000 0.573 124 A N 0.130 122.910 122.820 -0.068 0.000 1.884 124 A HA -0.211 4.041 4.320 -0.113 0.000 0.219 124 A C 1.894 179.399 177.584 -0.131 0.000 1.197 124 A CA 1.932 53.903 52.037 -0.110 0.000 0.637 124 A CB -0.805 18.104 19.000 -0.152 0.000 0.827 124 A HN 0.452 nan 8.150 nan 0.000 0.450 125 Y N -0.726 119.535 120.300 -0.065 0.000 2.263 125 Y HA -0.123 4.359 4.550 -0.113 0.000 0.292 125 Y C 2.353 178.274 175.900 0.034 0.000 1.130 125 Y CA 1.423 59.519 58.100 -0.007 0.000 1.179 125 Y CB -0.338 38.148 38.460 0.045 0.000 0.998 125 Y HN 0.478 nan 8.280 nan 0.000 0.532 126 D N -0.191 120.261 120.400 0.087 0.000 2.097 126 D HA -0.177 4.395 4.640 -0.113 0.000 0.195 126 D C 1.525 177.884 176.300 0.098 0.000 0.989 126 D CA 1.831 55.903 54.000 0.120 0.000 0.827 126 D CB -0.286 40.424 40.800 -0.150 0.000 0.966 126 D HN 0.366 nan 8.370 nan 0.000 0.456 127 N N -0.381 118.335 118.700 0.026 0.000 2.058 127 N HA -0.154 4.518 4.740 -0.113 0.000 0.191 127 N C 1.870 177.402 175.510 0.036 0.000 1.037 127 N CA 1.071 54.134 53.050 0.022 0.000 0.848 127 N CB -0.181 38.299 38.487 -0.011 0.000 1.021 127 N HN 0.176 nan 8.380 nan 0.000 0.422 128 A N 1.458 124.287 122.820 0.015 0.000 1.908 128 A HA -0.119 4.133 4.320 -0.113 0.000 0.218 128 A C 2.195 179.825 177.584 0.076 0.000 1.181 128 A CA 1.161 53.207 52.037 0.015 0.000 0.627 128 A CB -0.792 18.178 19.000 -0.050 0.000 0.818 128 A HN 0.176 nan 8.150 nan 0.000 0.445 129 L N -0.840 120.450 121.223 0.112 0.000 2.027 129 L HA -0.200 4.072 4.340 -0.113 0.000 0.206 129 L C 2.616 179.633 176.870 0.246 0.000 1.074 129 L CA 1.769 56.706 54.840 0.162 0.000 0.745 129 L CB -0.462 41.675 42.059 0.129 0.000 0.898 129 L HN 0.349 nan 8.230 nan 0.000 0.433 130 K N -0.173 120.332 120.400 0.174 0.000 2.063 130 K HA -0.223 4.030 4.320 -0.113 0.000 0.208 130 K C 2.119 178.784 176.600 0.109 0.000 1.048 130 K CA 1.397 57.770 56.287 0.142 0.000 0.928 130 K CB -0.199 32.362 32.500 0.102 0.000 0.713 130 K HN 0.396 nan 8.250 nan 0.000 0.442 131 Q N 0.423 120.278 119.800 0.093 0.000 2.197 131 Q HA -0.174 4.098 4.340 -0.113 0.000 0.207 131 Q C 1.438 177.481 176.000 0.073 0.000 0.984 131 Q CA 1.048 56.890 55.803 0.065 0.000 0.869 131 Q CB 0.033 28.802 28.738 0.051 0.000 0.906 131 Q HN 0.261 nan 8.270 nan 0.000 0.426 132 Q N -1.064 118.815 119.800 0.133 0.000 2.322 132 Q HA 0.105 4.378 4.340 -0.113 0.000 0.203 132 Q C 1.093 177.087 176.000 -0.011 0.000 0.923 132 Q CA 0.782 56.667 55.803 0.137 0.000 0.949 132 Q CB 0.838 29.762 28.738 0.310 0.000 1.039 132 Q HN 0.558 nan 8.270 nan 0.000 0.496 133 G N -0.005 108.782 108.800 -0.021 0.000 2.268 133 G HA2 -0.316 3.576 3.960 -0.113 0.000 0.240 133 G HA3 -0.316 3.576 3.960 -0.113 0.000 0.240 133 G C -0.112 174.681 174.900 -0.177 0.000 1.010 133 G CA -0.186 44.830 45.100 -0.139 0.000 0.618 133 G HN 0.383 nan 8.290 nan 0.000 0.516 134 Y N 0.158 120.470 120.300 0.020 0.000 2.805 134 Y HA 0.309 4.792 4.550 -0.111 0.000 0.331 134 Y C 1.547 177.456 175.900 0.015 0.000 1.241 134 Y CA 0.346 58.455 58.100 0.016 0.000 1.546 134 Y CB 0.492 38.964 38.460 0.020 0.000 1.248 134 Y HN 0.111 nan 8.280 nan 0.000 0.559 135 L N 2.112 123.395 121.223 0.101 0.000 2.609 135 L HA 0.140 4.412 4.340 -0.113 0.000 0.230 135 L C 0.469 177.373 176.870 0.057 0.000 1.087 135 L CA 0.387 55.265 54.840 0.063 0.000 0.874 135 L CB -0.122 41.950 42.059 0.022 0.000 1.114 135 L HN 0.556 nan 8.230 nan 0.000 0.488 136 N N 1.062 119.802 118.700 0.067 0.000 3.091 136 N HA 0.259 4.931 4.740 -0.113 0.000 0.255 136 N C -1.193 174.314 175.510 -0.003 0.000 1.204 136 N CA -0.039 53.026 53.050 0.025 0.000 0.990 136 N CB 0.221 38.719 38.487 0.018 0.000 1.260 136 N HN -0.130 nan 8.380 nan 0.000 0.502 137 I N 0.063 120.615 120.570 -0.030 0.000 2.569 137 I HA 0.428 4.530 4.170 -0.113 0.000 0.296 137 I C 0.181 176.142 176.117 -0.259 0.000 1.028 137 I CA -0.779 60.441 61.300 -0.134 0.000 1.082 137 I CB 1.425 39.377 38.000 -0.080 0.000 1.264 137 I HN 0.148 nan 8.210 nan 0.000 0.429 138 S N 4.557 120.011 115.700 -0.410 0.000 2.548 138 S HA 0.642 5.045 4.470 -0.113 0.000 0.286 138 S C -1.188 173.054 174.600 -0.597 0.000 1.098 138 S CA -0.477 57.489 58.200 -0.391 0.000 0.930 138 S CB 1.255 64.351 63.200 -0.174 0.000 1.070 138 S HN 0.582 nan 8.310 nan 0.000 0.480 139 H N 2.530 121.600 119.070 -0.000 0.000 2.538 139 H HA 0.651 5.139 4.556 -0.114 0.000 0.353 139 H C -1.218 174.107 175.328 -0.003 0.000 1.109 139 H CA -0.649 55.395 56.048 -0.006 0.000 1.192 139 H CB 1.736 31.502 29.762 0.007 0.000 1.555 139 H HN 0.447 nan 8.280 nan 0.000 0.518 140 L N 2.005 123.283 121.223 0.092 0.000 2.482 140 L HA 0.549 4.821 4.340 -0.113 0.000 0.269 140 L C -0.814 176.021 176.870 -0.058 0.000 0.967 140 L CA -0.503 54.350 54.840 0.022 0.000 0.851 140 L CB 1.464 43.550 42.059 0.044 0.000 1.242 140 L HN 0.737 nan 8.230 nan 0.000 0.404 141 A N 2.706 125.463 122.820 -0.105 0.000 2.347 141 A HA 0.577 4.830 4.320 -0.113 0.000 0.287 141 A C 0.408 177.684 177.584 -0.513 0.000 1.199 141 A CA 0.286 52.219 52.037 -0.174 0.000 0.851 141 A CB -0.200 18.746 19.000 -0.091 0.000 1.118 141 A HN 0.802 nan 8.150 nan 0.000 0.525 142 T N 0.177 114.318 114.554 -0.689 0.000 3.377 142 T HA 0.292 4.575 4.350 -0.113 0.000 0.270 142 T C 1.082 175.233 174.700 -0.914 0.000 1.586 142 T CA 0.076 61.186 62.100 -1.650 0.000 1.487 142 T CB -0.193 67.503 68.868 -1.954 0.000 0.994 142 T HN 0.789 nan 8.240 nan 0.000 0.689 143 S N 1.865 117.294 115.700 -0.451 0.000 2.383 143 S HA -0.121 4.281 4.470 -0.113 0.000 0.229 143 S C 1.816 176.436 174.600 0.033 0.000 1.030 143 S CA 0.670 58.817 58.200 -0.089 0.000 1.002 143 S CB -0.778 62.418 63.200 -0.007 0.000 0.829 143 S HN 0.593 nan 8.310 nan 0.000 0.467 144 L N 0.046 121.346 121.223 0.128 0.000 2.362 144 L HA 0.058 4.330 4.340 -0.113 0.000 0.219 144 L C 2.277 179.325 176.870 0.297 0.000 1.134 144 L CA 0.834 55.790 54.840 0.194 0.000 0.807 144 L CB -0.655 41.509 42.059 0.176 0.000 0.927 144 L HN 0.315 nan 8.230 nan 0.000 0.447 145 F N -0.685 119.320 119.950 0.092 0.000 2.126 145 F HA -0.265 4.201 4.527 -0.101 0.000 0.299 145 F C 2.464 178.353 175.800 0.148 0.000 1.096 145 F CA 0.692 58.717 58.000 0.041 0.000 1.255 145 F CB -0.183 38.693 39.000 -0.206 0.000 0.997 145 F HN -0.105 nan 8.300 nan 0.000 0.479 146 V N 1.322 121.443 119.914 0.345 0.000 2.220 146 V HA -0.252 3.800 4.120 -0.113 0.000 0.246 146 V C -0.404 175.797 176.094 0.178 0.000 1.049 146 V CA 2.246 64.623 62.300 0.128 0.000 1.003 146 V CB -2.024 29.731 31.823 -0.112 0.000 0.634 146 V HN 0.171 nan 8.190 nan 0.000 0.444 147 P HA -0.139 nan 4.420 nan 0.000 0.218 147 P C 2.006 179.394 177.300 0.148 0.000 1.149 147 P CA 1.490 64.673 63.100 0.138 0.000 0.817 147 P CB -0.018 31.741 31.700 0.098 0.000 0.785 148 L N -0.724 120.592 121.223 0.155 0.000 2.012 148 L HA -0.154 4.118 4.340 -0.113 0.000 0.210 148 L C 2.774 179.713 176.870 0.114 0.000 1.073 148 L CA 1.500 56.411 54.840 0.119 0.000 0.748 148 L CB -0.712 41.420 42.059 0.122 0.000 0.891 148 L HN -0.134 nan 8.230 nan 0.000 0.431 149 I N -0.629 120.043 120.570 0.170 0.000 2.394 149 I HA -0.254 3.848 4.170 -0.113 0.000 0.251 149 I C 2.222 178.456 176.117 0.196 0.000 1.136 149 I CA 1.149 62.547 61.300 0.164 0.000 1.425 149 I CB -0.213 37.952 38.000 0.275 0.000 1.079 149 I HN 0.292 nan 8.210 nan 0.000 0.425 150 E N 0.403 120.770 120.200 0.278 0.000 2.347 150 E HA -0.138 4.144 4.350 -0.113 0.000 0.196 150 E C 1.411 178.105 176.600 0.157 0.000 1.008 150 E CA 0.494 57.055 56.400 0.269 0.000 0.852 150 E CB 0.133 30.005 29.700 0.288 0.000 0.783 150 E HN 0.366 nan 8.360 nan 0.000 0.505 151 E N 0.099 120.367 120.200 0.113 0.000 2.489 151 E HA 0.011 4.293 4.350 -0.113 0.000 0.193 151 E C 0.404 177.024 176.600 0.033 0.000 1.057 151 E CA -0.014 56.426 56.400 0.067 0.000 0.866 151 E CB 0.567 30.302 29.700 0.057 0.000 0.916 151 E HN -0.040 nan 8.360 nan 0.000 0.500 152 S N 0.567 116.283 115.700 0.026 0.000 3.698 152 S HA -0.141 4.261 4.470 -0.113 0.000 0.338 152 S C 0.119 174.702 174.600 -0.028 0.000 1.089 152 S CA 0.030 58.214 58.200 -0.027 0.000 0.991 152 S CB -1.104 62.073 63.200 -0.038 0.000 0.909 152 S HN 0.202 nan 8.310 nan 0.000 0.485 153 I N 2.707 123.271 120.570 -0.010 0.000 2.257 153 I HA 0.205 4.307 4.170 -0.113 0.000 0.290 153 I C 0.988 177.084 176.117 -0.035 0.000 1.137 153 I CA 0.172 61.463 61.300 -0.014 0.000 1.255 153 I CB 0.138 38.141 38.000 0.005 0.000 1.485 153 I HN 0.393 nan 8.210 nan 0.000 0.534 154 L N 4.598 125.790 121.223 -0.052 0.000 2.667 154 L HA 0.263 4.536 4.340 -0.113 0.000 0.232 154 L C 0.655 177.491 176.870 -0.055 0.000 1.138 154 L CA 0.091 54.889 54.840 -0.070 0.000 0.921 154 L CB -0.034 41.971 42.059 -0.090 0.000 1.180 154 L HN 0.607 nan 8.230 nan 0.000 0.487 155 E N -1.269 118.908 120.200 -0.038 0.000 2.432 155 E HA 0.597 4.880 4.350 -0.113 0.000 0.279 155 E C -0.395 176.197 176.600 -0.013 0.000 1.099 155 E CA -0.492 55.894 56.400 -0.023 0.000 0.859 155 E CB 1.350 31.038 29.700 -0.020 0.000 1.402 155 E HN -0.058 nan 8.360 nan 0.000 0.451 156 G N 0.881 109.679 108.800 -0.003 0.000 2.710 156 G HA2 -0.247 3.645 3.960 -0.113 0.000 0.668 156 G HA3 -0.247 3.645 3.960 -0.113 0.000 0.668 156 G C 0.404 175.309 174.900 0.009 0.000 1.320 156 G CA 0.351 45.452 45.100 0.001 0.000 0.860 156 G HN 0.820 nan 8.290 nan 0.000 0.538 157 E N -0.529 119.676 120.200 0.008 0.000 2.065 157 E HA -0.175 4.108 4.350 -0.113 0.000 0.201 157 E C 2.569 179.180 176.600 0.017 0.000 1.016 157 E CA 2.620 59.027 56.400 0.013 0.000 0.818 157 E CB -0.208 29.495 29.700 0.005 0.000 0.749 157 E HN 0.948 nan 8.360 nan 0.000 0.453 158 L N -0.097 121.131 121.223 0.008 0.000 2.012 158 L HA -0.099 4.174 4.340 -0.113 0.000 0.210 158 L C 2.319 179.198 176.870 0.014 0.000 1.073 158 L CA 1.855 56.698 54.840 0.006 0.000 0.748 158 L CB -0.928 41.131 42.059 -0.000 0.000 0.891 158 L HN 0.408 nan 8.230 nan 0.000 0.431 159 L N -0.320 120.909 121.223 0.010 0.000 2.046 159 L HA -0.193 4.079 4.340 -0.113 0.000 0.208 159 L C 2.500 179.386 176.870 0.028 0.000 1.077 159 L CA 2.127 56.968 54.840 0.001 0.000 0.747 159 L CB -0.819 41.219 42.059 -0.034 0.000 0.896 159 L HN 0.502 nan 8.230 nan 0.000 0.432 160 E N -0.868 119.364 120.200 0.054 0.000 2.058 160 E HA -0.205 4.077 4.350 -0.113 0.000 0.194 160 E C 1.980 178.664 176.600 0.141 0.000 0.997 160 E CA 2.240 58.710 56.400 0.116 0.000 0.801 160 E CB -0.554 29.212 29.700 0.109 0.000 0.746 160 E HN 0.519 nan 8.360 nan 0.000 0.450 161 T N -0.279 114.335 114.554 0.099 0.000 2.788 161 T HA -0.192 4.090 4.350 -0.113 0.000 0.268 161 T C 2.017 176.771 174.700 0.090 0.000 1.044 161 T CA 1.224 63.393 62.100 0.114 0.000 1.139 161 T CB -0.816 68.086 68.868 0.057 0.000 0.867 161 T HN 0.381 nan 8.240 nan 0.000 0.454 162 C N 1.290 120.615 119.300 0.042 0.000 2.432 162 C HA 0.020 4.412 4.460 -0.113 0.000 0.277 162 C C 2.729 177.751 174.990 0.054 0.000 1.249 162 C CA 0.680 59.704 59.018 0.009 0.000 1.725 162 C CB -1.227 26.578 27.740 0.109 0.000 2.028 162 C HN 0.542 nan 8.230 nan 0.000 0.477 163 M N -0.786 118.858 119.600 0.072 0.000 2.108 163 M HA -0.172 4.240 4.480 -0.113 0.000 0.261 163 M C 2.273 178.336 176.300 -0.395 0.000 1.066 163 M CA 2.000 57.168 55.300 -0.221 0.000 1.107 163 M CB -1.049 31.439 32.600 -0.187 0.000 1.356 163 M HN 0.610 nan 8.290 nan 0.000 0.406 164 H N -0.850 118.133 119.070 -0.146 0.000 2.387 164 H HA -0.227 4.260 4.556 -0.114 0.000 0.299 164 H C 2.105 177.422 175.328 -0.017 0.000 1.090 164 H CA 1.789 57.859 56.048 0.037 0.000 1.332 164 H CB 0.046 29.943 29.762 0.225 0.000 1.386 164 H HN 0.417 nan 8.280 nan 0.000 0.516 165 Y N 0.404 120.589 120.300 -0.193 0.000 2.145 165 Y HA -0.300 4.182 4.550 -0.113 0.000 0.286 165 Y C 1.872 177.552 175.900 -0.367 0.000 1.145 165 Y CA 1.919 59.824 58.100 -0.326 0.000 1.148 165 Y CB -0.740 37.458 38.460 -0.437 0.000 0.981 165 Y HN 0.194 nan 8.280 nan 0.000 0.507 166 Y N -1.486 118.633 120.300 -0.303 0.000 2.263 166 Y HA -0.168 4.312 4.550 -0.117 0.000 0.292 166 Y C 2.019 177.709 175.900 -0.349 0.000 1.130 166 Y CA 1.185 58.995 58.100 -0.483 0.000 1.179 166 Y CB -0.333 37.695 38.460 -0.721 0.000 0.998 166 Y HN 0.082 nan 8.280 nan 0.000 0.532 167 F N -1.574 118.332 119.950 -0.073 0.000 2.512 167 F HA -0.113 4.345 4.527 -0.116 0.000 0.296 167 F C 2.211 178.014 175.800 0.004 0.000 1.110 167 F CA 0.333 58.292 58.000 -0.070 0.000 1.446 167 F CB -0.320 38.458 39.000 -0.369 0.000 1.092 167 F HN -0.101 nan 8.300 nan 0.000 0.554 168 T N 1.022 115.605 114.554 0.048 0.000 2.684 168 T HA -0.136 4.147 4.350 -0.113 0.000 0.267 168 T C -0.479 174.241 174.700 0.033 0.000 1.036 168 T CA 1.412 63.505 62.100 -0.012 0.000 1.148 168 T CB -1.189 67.515 68.868 -0.273 0.000 0.863 168 T HN 0.125 nan 8.240 nan 0.000 0.436 169 P HA 0.110 nan 4.420 nan 0.000 0.230 169 P C -0.072 177.265 177.300 0.062 0.000 1.158 169 P CA 0.154 63.253 63.100 -0.003 0.000 0.769 169 P CB -0.175 31.488 31.700 -0.062 0.000 0.807 170 L N 0.555 121.852 121.223 0.124 0.000 2.559 170 L HA -0.086 4.186 4.340 -0.113 0.000 0.282 170 L C 1.846 178.790 176.870 0.124 0.000 1.232 170 L CA 1.061 55.984 54.840 0.139 0.000 0.885 170 L CB -0.390 41.796 42.059 0.212 0.000 1.131 170 L HN 0.056 nan 8.230 nan 0.000 0.498 171 E N 3.097 123.344 120.200 0.079 0.000 2.190 171 E HA 0.078 4.361 4.350 -0.113 0.000 0.191 171 E C 0.043 176.680 176.600 0.062 0.000 0.978 171 E CA 0.440 56.882 56.400 0.068 0.000 0.839 171 E CB 0.385 30.110 29.700 0.041 0.000 0.787 171 E HN 0.574 nan 8.360 nan 0.000 0.473 172 I N 2.009 122.596 120.570 0.028 0.000 2.509 172 I HA 0.175 4.277 4.170 -0.113 0.000 0.293 172 I C -0.666 175.402 176.117 -0.083 0.000 1.020 172 I CA -1.185 60.106 61.300 -0.015 0.000 1.088 172 I CB 2.044 40.022 38.000 -0.037 0.000 1.267 172 I HN 0.025 nan 8.210 nan 0.000 0.430 173 L N 9.528 130.662 121.223 -0.149 0.000 2.456 173 L HA 0.334 4.607 4.340 -0.113 0.000 0.277 173 L C -2.075 174.618 176.870 -0.295 0.000 1.124 173 L CA -1.013 53.622 54.840 -0.341 0.000 0.880 173 L CB -0.174 41.644 42.059 -0.402 0.000 1.192 173 L HN 0.336 nan 8.230 nan 0.000 0.463 174 P HA 0.049 nan 4.420 nan 0.000 0.271 174 P C -0.374 176.719 177.300 -0.344 0.000 1.218 174 P CA -0.085 62.792 63.100 -0.372 0.000 0.780 174 P CB 1.069 32.470 31.700 -0.500 0.000 0.901 175 E N 0.539 120.602 120.200 -0.229 0.000 2.389 175 E HA 0.138 4.421 4.350 -0.113 0.000 0.199 175 E C -0.287 176.214 176.600 -0.165 0.000 0.978 175 E CA 0.244 56.544 56.400 -0.167 0.000 0.912 175 E CB 0.603 30.244 29.700 -0.098 0.000 0.907 175 E HN 0.200 nan 8.360 nan 0.000 0.494 176 V N 1.610 121.412 119.914 -0.187 0.000 2.686 176 V HA 0.392 4.444 4.120 -0.113 0.000 0.306 176 V C -0.758 175.211 176.094 -0.209 0.000 1.065 176 V CA -0.672 61.529 62.300 -0.166 0.000 0.894 176 V CB 2.087 33.837 31.823 -0.123 0.000 1.004 176 V HN 0.052 nan 8.190 nan 0.000 0.424 177 I N 5.137 125.593 120.570 -0.192 0.000 2.418 177 I HA 0.505 4.608 4.170 -0.113 0.000 0.287 177 I C -0.676 175.379 176.117 -0.104 0.000 1.008 177 I CA -0.458 60.732 61.300 -0.184 0.000 1.104 177 I CB 2.048 39.912 38.000 -0.227 0.000 1.264 177 I HN 0.430 nan 8.210 nan 0.000 0.438 178 I N 6.641 127.144 120.570 -0.112 0.000 2.342 178 I HA 0.224 4.326 4.170 -0.113 0.000 0.291 178 I C 0.093 176.176 176.117 -0.057 0.000 1.010 178 I CA -0.511 60.726 61.300 -0.105 0.000 1.308 178 I CB 1.103 38.973 38.000 -0.216 0.000 1.400 178 I HN 0.371 nan 8.210 nan 0.000 0.488 179 L N 6.933 128.166 121.223 0.017 0.000 2.423 179 L HA 0.208 4.480 4.340 -0.113 0.000 0.249 179 L C 1.333 178.195 176.870 -0.014 0.000 1.276 179 L CA -0.212 54.703 54.840 0.125 0.000 1.199 179 L CB -0.196 41.936 42.059 0.122 0.000 1.407 179 L HN 0.806 nan 8.230 nan 0.000 0.410 180 G N 0.746 109.474 108.800 -0.120 0.000 3.356 180 G HA2 0.142 4.035 3.960 -0.113 0.000 0.239 180 G HA3 0.142 4.035 3.960 -0.113 0.000 0.239 180 G C -0.108 174.659 174.900 -0.222 0.000 1.252 180 G CA -0.026 44.954 45.100 -0.199 0.000 1.611 180 G HN 0.570 nan 8.290 nan 0.000 0.580 181 C N -0.160 118.895 119.300 -0.409 0.000 3.090 181 C HA 0.479 4.871 4.460 -0.113 0.000 0.347 181 C C 1.857 176.604 174.990 -0.405 0.000 1.147 181 C CA 0.170 58.804 59.018 -0.640 0.000 1.305 181 C CB 0.842 27.606 27.740 -1.627 0.000 1.692 181 C HN 0.523 nan 8.230 nan 0.000 0.506 182 T N 0.724 115.172 114.554 -0.176 0.000 2.803 182 T HA -0.180 4.102 4.350 -0.113 0.000 0.269 182 T C 1.119 175.929 174.700 0.183 0.000 1.052 182 T CA 2.162 64.259 62.100 -0.006 0.000 1.136 182 T CB -0.394 68.456 68.868 -0.030 0.000 0.864 182 T HN 0.894 nan 8.240 nan 0.000 0.467 183 H N 0.205 119.298 119.070 0.037 0.000 2.448 183 H HA 0.348 4.837 4.556 -0.112 0.000 0.292 183 H C 1.799 177.369 175.328 0.404 0.000 1.035 183 H CA 0.135 56.406 56.048 0.370 0.000 1.349 183 H CB -0.662 29.336 29.762 0.394 0.000 1.425 183 H HN 0.471 nan 8.280 nan 0.000 0.539 184 F N 0.574 120.654 119.950 0.216 0.000 2.192 184 F HA -0.128 4.326 4.527 -0.122 0.000 0.301 184 F C -0.536 175.278 175.800 0.024 0.000 1.079 184 F CA 0.155 58.216 58.000 0.100 0.000 1.303 184 F CB -1.275 37.787 39.000 0.103 0.000 1.024 184 F HN 0.247 nan 8.300 nan 0.000 0.494 185 P HA -0.183 nan 4.420 nan 0.000 0.218 185 P C 1.547 178.893 177.300 0.077 0.000 1.148 185 P CA 1.091 64.231 63.100 0.068 0.000 0.822 185 P CB -0.031 31.635 31.700 -0.057 0.000 0.784 186 L N -0.919 120.326 121.223 0.037 0.000 2.353 186 L HA -0.093 4.179 4.340 -0.113 0.000 0.220 186 L C 1.799 178.633 176.870 -0.060 0.000 1.133 186 L CA 1.601 56.392 54.840 -0.083 0.000 0.798 186 L CB -0.966 40.940 42.059 -0.256 0.000 0.922 186 L HN 0.103 nan 8.230 nan 0.000 0.445 187 I N -5.657 114.895 120.570 -0.031 0.000 3.707 187 I HA 0.408 4.510 4.170 -0.113 0.000 0.330 187 I C 1.691 177.791 176.117 -0.029 0.000 1.572 187 I CA 0.027 61.281 61.300 -0.077 0.000 1.104 187 I CB -0.227 37.647 38.000 -0.210 0.000 1.240 187 I HN -0.079 nan 8.210 nan 0.000 0.475 188 A N 1.632 124.469 122.820 0.028 0.000 1.865 188 A HA -0.188 4.064 4.320 -0.113 0.000 0.217 188 A C 2.295 179.916 177.584 0.062 0.000 1.191 188 A CA 1.776 53.851 52.037 0.063 0.000 0.623 188 A CB -0.427 18.631 19.000 0.096 0.000 0.826 188 A HN 0.566 nan 8.150 nan 0.000 0.444 189 Q N -0.124 119.706 119.800 0.050 0.000 2.124 189 Q HA -0.139 4.133 4.340 -0.113 0.000 0.202 189 Q C 1.918 177.958 176.000 0.067 0.000 0.977 189 Q CA 1.325 57.160 55.803 0.054 0.000 0.850 189 Q CB -0.406 28.354 28.738 0.036 0.000 0.901 189 Q HN 0.551 nan 8.270 nan 0.000 0.429 190 K N 0.632 121.061 120.400 0.047 0.000 2.057 190 K HA -0.006 4.246 4.320 -0.113 0.000 0.206 190 K C 2.250 178.931 176.600 0.135 0.000 1.050 190 K CA 0.668 56.993 56.287 0.063 0.000 0.935 190 K CB -0.332 32.167 32.500 -0.001 0.000 0.715 190 K HN 0.266 nan 8.250 nan 0.000 0.439 191 I N 1.233 121.879 120.570 0.127 0.000 2.179 191 I HA -0.268 3.835 4.170 -0.113 0.000 0.242 191 I C 2.152 178.459 176.117 0.316 0.000 1.088 191 I CA 1.329 62.772 61.300 0.239 0.000 1.357 191 I CB -0.282 37.832 38.000 0.190 0.000 1.051 191 I HN 0.228 nan 8.210 nan 0.000 0.409 192 E N 0.789 121.113 120.200 0.207 0.000 2.085 192 E HA -0.187 4.095 4.350 -0.113 0.000 0.194 192 E C 2.291 179.023 176.600 0.220 0.000 0.994 192 E CA 1.277 57.795 56.400 0.196 0.000 0.801 192 E CB -0.384 29.383 29.700 0.111 0.000 0.743 192 E HN 0.607 nan 8.360 nan 0.000 0.453 193 G N 0.372 109.281 108.800 0.180 0.000 2.432 193 G HA2 -0.299 3.593 3.960 -0.113 0.000 0.219 193 G HA3 -0.299 3.593 3.960 -0.113 0.000 0.219 193 G C 1.356 176.370 174.900 0.189 0.000 1.135 193 G CA 0.763 45.956 45.100 0.154 0.000 0.767 193 G HN 0.276 nan 8.290 nan 0.000 0.550 194 Y N 0.686 121.050 120.300 0.107 0.000 2.114 194 Y HA -0.096 4.385 4.550 -0.115 0.000 0.284 194 Y C 2.428 178.331 175.900 0.005 0.000 1.143 194 Y CA 1.809 59.920 58.100 0.018 0.000 1.135 194 Y CB -0.314 38.064 38.460 -0.137 0.000 0.980 194 Y HN 0.169 nan 8.280 nan 0.000 0.499 195 F N -0.416 119.707 119.950 0.287 0.000 2.146 195 F HA -0.252 4.206 4.527 -0.116 0.000 0.298 195 F C 2.522 178.455 175.800 0.221 0.000 1.096 195 F CA 1.625 59.781 58.000 0.259 0.000 1.275 195 F CB -0.591 38.443 39.000 0.057 0.000 1.008 195 F HN 0.071 nan 8.300 nan 0.000 0.480 196 M N -0.348 119.425 119.600 0.289 0.000 2.159 196 M HA -0.131 4.281 4.480 -0.113 0.000 0.263 196 M C 2.492 178.866 176.300 0.123 0.000 1.063 196 M CA 1.855 57.264 55.300 0.183 0.000 1.110 196 M CB -0.971 31.705 32.600 0.126 0.000 1.374 196 M HN 0.288 nan 8.290 nan 0.000 0.411 197 G N -1.398 107.450 108.800 0.081 0.000 2.396 197 G HA2 -0.137 3.756 3.960 -0.113 0.000 0.214 197 G HA3 -0.137 3.756 3.960 -0.113 0.000 0.214 197 G C 1.266 176.090 174.900 -0.127 0.000 1.166 197 G CA 0.348 45.434 45.100 -0.022 0.000 0.793 197 G HN 0.481 nan 8.290 nan 0.000 0.533 198 H N -0.888 118.002 119.070 -0.300 0.000 2.462 198 H HA 0.057 4.545 4.556 -0.114 0.000 0.292 198 H C 1.182 176.210 175.328 -0.501 0.000 1.049 198 H CA 0.810 56.570 56.048 -0.480 0.000 1.334 198 H CB 0.178 29.451 29.762 -0.815 0.000 1.404 198 H HN 0.404 nan 8.280 nan 0.000 0.544 199 F N -0.391 119.571 119.950 0.019 0.000 2.661 199 F HA 0.396 4.854 4.527 -0.115 0.000 0.306 199 F C 1.108 176.924 175.800 0.027 0.000 1.094 199 F CA 0.258 58.286 58.000 0.048 0.000 1.254 199 F CB 0.488 39.555 39.000 0.112 0.000 1.040 199 F HN -0.055 nan 8.300 nan 0.000 0.562 200 A N 1.368 124.255 122.820 0.112 0.000 2.362 200 A HA -0.225 4.027 4.320 -0.113 0.000 0.290 200 A C -0.236 177.406 177.584 0.097 0.000 1.441 200 A CA 0.377 52.453 52.037 0.066 0.000 0.743 200 A CB -2.309 16.704 19.000 0.022 0.000 1.125 200 A HN 0.396 nan 8.150 nan 0.000 0.378 201 L N 1.226 122.521 121.223 0.120 0.000 2.307 201 L HA 0.411 4.683 4.340 -0.113 0.000 0.282 201 L C -0.464 176.446 176.870 0.066 0.000 1.051 201 L CA -1.938 52.961 54.840 0.099 0.000 0.804 201 L CB 1.143 43.271 42.059 0.116 0.000 1.197 201 L HN 0.310 nan 8.230 nan 0.000 0.431 202 P HA -0.054 nan 4.420 nan 0.000 0.221 202 P C 0.313 177.633 177.300 0.034 0.000 1.150 202 P CA 0.914 64.034 63.100 0.034 0.000 0.800 202 P CB 0.127 31.843 31.700 0.027 0.000 0.787 203 T N -3.756 110.819 114.554 0.036 0.000 2.903 203 T HA 0.553 4.835 4.350 -0.113 0.000 0.299 203 T C -3.199 171.524 174.700 0.037 0.000 1.093 203 T CA -2.295 59.825 62.100 0.032 0.000 1.002 203 T CB 2.530 71.409 68.868 0.019 0.000 1.127 203 T HN -0.171 nan 8.240 nan 0.000 0.488 204 P HA 0.409 nan 4.420 nan 0.000 0.276 204 P C -2.466 174.827 177.300 -0.013 0.000 1.252 204 P CA -1.412 61.712 63.100 0.041 0.000 0.802 204 P CB -0.194 31.541 31.700 0.058 0.000 1.035 205 P HA 0.123 nan 4.420 nan 0.000 0.273 205 P C -0.390 176.854 177.300 -0.093 0.000 1.250 205 P CA -0.348 62.670 63.100 -0.136 0.000 0.793 205 P CB 0.400 31.917 31.700 -0.304 0.000 1.011 206 L N 1.082 122.251 121.223 -0.090 0.000 2.319 206 L HA 0.262 4.534 4.340 -0.113 0.000 0.280 206 L C -0.746 176.089 176.870 -0.058 0.000 1.099 206 L CA -0.190 54.619 54.840 -0.052 0.000 0.828 206 L CB -0.479 41.556 42.059 -0.040 0.000 1.150 206 L HN 0.116 nan 8.230 nan 0.000 0.442 207 L N 6.413 127.626 121.223 -0.017 0.000 2.307 207 L HA 0.470 4.742 4.340 -0.113 0.000 0.284 207 L C -0.447 176.447 176.870 0.040 0.000 1.023 207 L CA -0.196 54.646 54.840 0.003 0.000 0.810 207 L CB 1.553 43.633 42.059 0.035 0.000 1.231 207 L HN 0.410 nan 8.230 nan 0.000 0.423 208 I N 2.651 123.243 120.570 0.036 0.000 2.312 208 I HA 0.175 4.277 4.170 -0.113 0.000 0.290 208 I C 0.084 176.273 176.117 0.120 0.000 1.008 208 I CA -0.384 60.958 61.300 0.070 0.000 1.226 208 I CB 0.631 38.653 38.000 0.036 0.000 1.371 208 I HN 0.615 nan 8.210 nan 0.000 0.468 209 H N 4.378 123.482 119.070 0.056 0.000 2.668 209 H HA 0.190 4.676 4.556 -0.116 0.000 0.303 209 H C 1.157 176.531 175.328 0.077 0.000 1.074 209 H CA 0.096 56.189 56.048 0.074 0.000 1.406 209 H CB 1.135 30.941 29.762 0.073 0.000 1.442 209 H HN 0.630 nan 8.280 nan 0.000 0.482 210 S N 2.820 118.586 115.700 0.112 0.000 2.383 210 S HA -0.176 4.226 4.470 -0.113 0.000 0.229 210 S C 2.290 177.024 174.600 0.224 0.000 1.030 210 S CA 1.273 59.553 58.200 0.135 0.000 1.002 210 S CB -0.277 62.955 63.200 0.053 0.000 0.829 210 S HN 0.929 nan 8.310 nan 0.000 0.467 211 G N 1.701 110.748 108.800 0.413 0.000 2.402 211 G HA2 -0.180 3.712 3.960 -0.113 0.000 0.216 211 G HA3 -0.180 3.712 3.960 -0.113 0.000 0.216 211 G C 0.988 176.027 174.900 0.233 0.000 1.162 211 G CA 0.857 46.167 45.100 0.350 0.000 0.777 211 G HN 0.404 nan 8.290 nan 0.000 0.539 212 D N 1.013 121.534 120.400 0.202 0.000 2.178 212 D HA 0.024 4.596 4.640 -0.113 0.000 0.202 212 D C 2.720 179.078 176.300 0.097 0.000 0.974 212 D CA 1.029 55.054 54.000 0.043 0.000 0.841 212 D CB -0.225 40.532 40.800 -0.071 0.000 0.953 212 D HN 0.325 nan 8.370 nan 0.000 0.478 213 A N 1.158 124.061 122.820 0.139 0.000 1.854 213 A HA -0.063 4.189 4.320 -0.113 0.000 0.214 213 A C 2.262 179.929 177.584 0.137 0.000 1.192 213 A CA 0.556 52.666 52.037 0.123 0.000 0.611 213 A CB -0.756 18.312 19.000 0.114 0.000 0.832 213 A HN 0.235 nan 8.150 nan 0.000 0.442 214 I N -0.156 120.496 120.570 0.136 0.000 2.335 214 I HA -0.193 3.909 4.170 -0.113 0.000 0.251 214 I C 2.053 178.286 176.117 0.192 0.000 1.129 214 I CA 1.132 62.527 61.300 0.158 0.000 1.402 214 I CB 0.054 38.126 38.000 0.120 0.000 1.069 214 I HN 0.155 nan 8.210 nan 0.000 0.424 215 V N 1.137 121.139 119.914 0.148 0.000 2.358 215 V HA -0.267 3.785 4.120 -0.113 0.000 0.246 215 V C 2.276 178.431 176.094 0.101 0.000 1.047 215 V CA 2.107 64.477 62.300 0.116 0.000 1.035 215 V CB -0.657 31.213 31.823 0.078 0.000 0.658 215 V HN 0.473 nan 8.190 nan 0.000 0.452 216 E N -1.010 119.258 120.200 0.113 0.000 2.153 216 E HA -0.249 4.034 4.350 -0.113 0.000 0.194 216 E C 2.077 178.761 176.600 0.141 0.000 0.988 216 E CA 1.562 58.024 56.400 0.103 0.000 0.811 216 E CB -0.199 29.562 29.700 0.102 0.000 0.746 216 E HN 0.760 nan 8.360 nan 0.000 0.466 217 Y N 0.949 121.283 120.300 0.057 0.000 2.220 217 Y HA -0.137 4.344 4.550 -0.114 0.000 0.291 217 Y C 1.878 177.831 175.900 0.089 0.000 1.129 217 Y CA 0.947 59.089 58.100 0.070 0.000 1.161 217 Y CB -0.033 38.465 38.460 0.063 0.000 0.997 217 Y HN -0.065 nan 8.280 nan 0.000 0.522 218 L N 0.530 121.791 121.223 0.063 0.000 2.291 218 L HA -0.142 4.131 4.340 -0.113 0.000 0.214 218 L C 2.267 179.124 176.870 -0.022 0.000 1.120 218 L CA 1.503 56.330 54.840 -0.021 0.000 0.799 218 L CB -0.839 41.278 42.059 0.096 0.000 0.925 218 L HN 0.311 nan 8.230 nan 0.000 0.446 219 Q N -1.380 118.411 119.800 -0.016 0.000 2.187 219 Q HA -0.177 4.096 4.340 -0.113 0.000 0.199 219 Q C 1.935 177.918 176.000 -0.028 0.000 0.957 219 Q CA 0.905 56.689 55.803 -0.030 0.000 0.857 219 Q CB 0.153 28.879 28.738 -0.020 0.000 0.929 219 Q HN 0.589 nan 8.270 nan 0.000 0.453 220 Q N 1.020 120.795 119.800 -0.041 0.000 1.879 220 Q HA -0.059 4.213 4.340 -0.113 0.000 0.214 220 Q C -0.099 175.856 176.000 -0.075 0.000 0.973 220 Q CA 0.638 56.410 55.803 -0.052 0.000 0.856 220 Q CB 0.286 28.996 28.738 -0.047 0.000 0.907 220 Q HN -0.085 nan 8.270 nan 0.000 0.436 221 K N 0.281 120.582 120.400 -0.165 0.000 2.336 221 K HA -0.060 4.192 4.320 -0.113 0.000 0.262 221 K C -0.834 175.858 176.600 0.153 0.000 0.992 221 K CA 0.472 56.699 56.287 -0.101 0.000 0.927 221 K CB -0.137 32.237 32.500 -0.210 0.000 0.956 221 K HN 0.324 nan 8.250 nan 0.000 0.495 222 Y N -1.734 118.497 120.300 -0.114 0.000 3.491 222 Y HA -0.285 4.198 4.550 -0.111 0.000 0.215 222 Y C 0.442 176.308 175.900 -0.057 0.000 1.219 222 Y CA 0.131 58.200 58.100 -0.052 0.000 1.485 222 Y CB -2.653 35.803 38.460 -0.007 0.000 1.450 222 Y HN 0.621 nan 8.280 nan 0.000 0.603 223 A N 0.446 123.288 122.820 0.037 0.000 2.591 223 A HA 0.206 4.458 4.320 -0.113 0.000 0.265 223 A C 0.152 177.735 177.584 -0.002 0.000 0.946 223 A CA 0.918 52.956 52.037 0.002 0.000 0.928 223 A CB -0.147 18.843 19.000 -0.017 0.000 0.816 223 A HN 0.550 nan 8.150 nan 0.000 0.466 224 L N 1.908 123.110 121.223 -0.036 0.000 2.455 224 L HA 0.415 4.688 4.340 -0.113 0.000 0.264 224 L C 0.068 176.888 176.870 -0.083 0.000 0.968 224 L CA -1.184 53.610 54.840 -0.077 0.000 0.827 224 L CB 2.117 44.077 42.059 -0.165 0.000 1.317 224 L HN 0.823 nan 8.230 nan 0.000 0.407 225 K N 1.576 121.931 120.400 -0.074 0.000 2.336 225 K HA 0.064 4.316 4.320 -0.113 0.000 0.262 225 K C 0.495 177.048 176.600 -0.079 0.000 0.992 225 K CA 0.396 56.647 56.287 -0.060 0.000 0.927 225 K CB 0.422 32.895 32.500 -0.045 0.000 0.956 225 K HN 0.460 nan 8.250 nan 0.000 0.495 226 N N 2.517 121.183 118.700 -0.056 0.000 2.362 226 N HA 0.002 4.674 4.740 -0.113 0.000 0.211 226 N C -0.533 174.949 175.510 -0.047 0.000 1.170 226 N CA 0.312 53.329 53.050 -0.055 0.000 0.828 226 N CB -0.492 37.974 38.487 -0.035 0.000 1.034 226 N HN 0.675 nan 8.380 nan 0.000 0.475 227 N N -0.710 117.961 118.700 -0.049 0.000 2.706 227 N HA 0.027 4.699 4.740 -0.113 0.000 0.219 227 N C 0.069 175.562 175.510 -0.028 0.000 1.336 227 N CA -0.037 52.994 53.050 -0.032 0.000 1.663 227 N CB -0.139 38.339 38.487 -0.015 0.000 1.373 227 N HN -0.002 nan 8.380 nan 0.000 0.619 228 A N 0.180 122.971 122.820 -0.048 0.000 2.248 228 A HA 0.153 4.405 4.320 -0.113 0.000 0.210 228 A C 0.637 178.213 177.584 -0.014 0.000 1.174 228 A CA 0.809 52.824 52.037 -0.035 0.000 0.750 228 A CB -0.980 17.985 19.000 -0.058 0.000 0.780 228 A HN 0.577 nan 8.150 nan 0.000 0.478 229 C N -5.279 114.016 119.300 -0.008 0.000 3.181 229 C HA 0.656 5.048 4.460 -0.113 0.000 0.362 229 C C 0.944 175.954 174.990 0.033 0.000 1.125 229 C CA -0.116 58.913 59.018 0.019 0.000 1.265 229 C CB 0.790 28.544 27.740 0.024 0.000 1.632 229 C HN 0.212 nan 8.230 nan 0.000 0.525 230 T N 0.494 115.087 114.554 0.065 0.000 2.754 230 T HA 0.107 4.389 4.350 -0.113 0.000 0.238 230 T C -0.020 174.768 174.700 0.147 0.000 1.091 230 T CA 1.265 63.426 62.100 0.102 0.000 1.358 230 T CB -0.294 68.645 68.868 0.120 0.000 1.006 230 T HN 0.645 nan 8.240 nan 0.000 0.411 231 F N 4.897 124.861 119.950 0.024 0.000 2.335 231 F HA 0.358 4.817 4.527 -0.113 0.000 0.365 231 F C -2.075 173.747 175.800 0.036 0.000 1.122 231 F CA -3.012 55.005 58.000 0.028 0.000 1.151 231 F CB 0.551 39.567 39.000 0.026 0.000 1.282 231 F HN 0.051 nan 8.300 nan 0.000 0.513 232 P HA 0.109 nan 4.420 nan 0.000 0.276 232 P C -1.087 176.106 177.300 -0.179 0.000 1.235 232 P CA -0.486 62.539 63.100 -0.126 0.000 0.772 232 P CB 1.296 32.935 31.700 -0.102 0.000 0.871 233 K N 2.285 122.671 120.400 -0.022 0.000 2.249 233 K HA 0.384 4.636 4.320 -0.113 0.000 0.280 233 K C -0.951 175.625 176.600 -0.040 0.000 1.033 233 K CA -0.575 55.719 56.287 0.011 0.000 0.946 233 K CB 0.617 33.164 32.500 0.079 0.000 1.005 233 K HN 0.243 nan 8.250 nan 0.000 0.469 234 V N 3.653 123.520 119.914 -0.077 0.000 2.638 234 V HA 0.291 4.343 4.120 -0.113 0.000 0.306 234 V C -0.808 175.142 176.094 -0.240 0.000 1.052 234 V CA -0.904 61.278 62.300 -0.198 0.000 0.885 234 V CB 1.770 33.389 31.823 -0.340 0.000 0.999 234 V HN 0.837 nan 8.190 nan 0.000 0.424 235 E N 3.088 123.148 120.200 -0.234 0.000 2.171 235 E HA 0.586 4.868 4.350 -0.113 0.000 0.271 235 E C -1.668 174.758 176.600 -0.291 0.000 0.916 235 E CA -0.447 55.871 56.400 -0.137 0.000 0.774 235 E CB 2.191 31.981 29.700 0.149 0.000 1.128 235 E HN 0.534 nan 8.360 nan 0.000 0.403 236 F N 2.409 122.333 119.950 -0.044 0.000 2.444 236 F HA 0.355 4.818 4.527 -0.107 0.000 0.342 236 F C 0.410 176.093 175.800 -0.196 0.000 1.121 236 F CA -0.597 57.429 58.000 0.043 0.000 0.997 236 F CB 1.173 40.203 39.000 0.050 0.000 1.130 236 F HN 0.317 nan 8.300 nan 0.000 0.454 237 H N 1.802 121.123 119.070 0.418 0.000 2.806 237 H HA 0.828 5.317 4.556 -0.112 0.000 0.367 237 H C -1.046 174.435 175.328 0.255 0.000 1.136 237 H CA -1.040 55.193 56.048 0.308 0.000 1.178 237 H CB 2.112 32.055 29.762 0.302 0.000 1.718 237 H HN 0.732 nan 8.280 nan 0.000 0.540 238 A N 0.873 123.866 122.820 0.289 0.000 2.572 238 A HA 0.375 4.627 4.320 -0.113 0.000 0.295 238 A C 0.676 178.339 177.584 0.131 0.000 1.072 238 A CA -0.209 51.897 52.037 0.116 0.000 0.691 238 A CB 1.226 20.266 19.000 0.066 0.000 1.291 238 A HN 0.691 nan 8.150 nan 0.000 0.404 239 S N 0.622 116.341 115.700 0.033 0.000 2.461 239 S HA 0.247 4.649 4.470 -0.113 0.000 0.228 239 S C 1.107 175.698 174.600 -0.015 0.000 1.005 239 S CA 0.826 59.056 58.200 0.050 0.000 0.942 239 S CB -0.305 62.897 63.200 0.004 0.000 0.776 239 S HN 1.477 nan 8.310 nan 0.000 0.514 240 G N 0.891 109.658 108.800 -0.056 0.000 2.583 240 G HA2 0.357 4.249 3.960 -0.113 0.000 0.280 240 G HA3 0.357 4.249 3.960 -0.113 0.000 0.280 240 G C -1.043 173.800 174.900 -0.095 0.000 1.376 240 G CA -0.597 44.439 45.100 -0.107 0.000 1.043 240 G HN 0.188 nan 8.290 nan 0.000 0.538 241 D N -0.226 120.051 120.400 -0.205 0.000 2.412 241 D HA -0.049 4.524 4.640 -0.113 0.000 0.257 241 D C 1.513 177.823 176.300 0.017 0.000 1.217 241 D CA -0.084 53.821 54.000 -0.158 0.000 0.897 241 D CB 1.379 41.917 40.800 -0.437 0.000 1.132 241 D HN -0.023 nan 8.370 nan 0.000 0.493 242 V N 5.727 125.682 119.914 0.068 0.000 2.594 242 V HA -0.209 3.843 4.120 -0.113 0.000 0.253 242 V C 2.182 178.355 176.094 0.133 0.000 1.069 242 V CA 1.275 63.643 62.300 0.114 0.000 1.082 242 V CB -0.259 31.634 31.823 0.116 0.000 0.680 242 V HN 0.612 nan 8.190 nan 0.000 0.469 243 I N -1.601 119.068 120.570 0.164 0.000 2.252 243 I HA -0.216 3.886 4.170 -0.113 0.000 0.245 243 I C 2.243 178.504 176.117 0.241 0.000 1.102 243 I CA 1.729 63.136 61.300 0.179 0.000 1.385 243 I CB -0.383 37.743 38.000 0.209 0.000 1.064 243 I HN 0.407 nan 8.210 nan 0.000 0.414 244 W N 0.650 121.949 121.300 -0.002 0.000 2.358 244 W HA -0.169 4.430 4.660 -0.102 0.000 0.303 244 W C 2.396 178.916 176.519 0.002 0.000 1.208 244 W CA 0.875 58.221 57.345 0.002 0.000 1.274 244 W CB -0.931 28.534 29.460 0.008 0.000 1.138 244 W HN 0.109 nan 8.180 nan 0.000 0.515 245 L N 0.326 121.690 121.223 0.235 0.000 2.072 245 L HA -0.143 4.130 4.340 -0.113 0.000 0.205 245 L C 2.219 179.134 176.870 0.075 0.000 1.079 245 L CA 1.860 56.794 54.840 0.157 0.000 0.752 245 L CB -0.585 41.563 42.059 0.147 0.000 0.906 245 L HN -0.071 nan 8.230 nan 0.000 0.436 246 E N -0.638 119.525 120.200 -0.062 0.000 2.110 246 E HA -0.291 3.991 4.350 -0.113 0.000 0.193 246 E C 2.179 178.602 176.600 -0.295 0.000 0.988 246 E CA 1.022 57.200 56.400 -0.370 0.000 0.804 246 E CB -0.072 29.462 29.700 -0.276 0.000 0.745 246 E HN 0.275 nan 8.360 nan 0.000 0.458 247 R N 1.009 121.440 120.500 -0.116 0.000 2.096 247 R HA -0.143 4.129 4.340 -0.113 0.000 0.235 247 R C 1.989 178.253 176.300 -0.062 0.000 1.127 247 R CA 1.440 57.481 56.100 -0.097 0.000 0.968 247 R CB -0.073 30.176 30.300 -0.085 0.000 0.861 247 R HN 0.071 nan 8.270 nan 0.000 0.440 248 Q N -0.264 119.554 119.800 0.030 0.000 2.245 248 Q HA 0.113 4.385 4.340 -0.113 0.000 0.201 248 Q C 2.003 178.090 176.000 0.145 0.000 0.955 248 Q CA 1.281 57.204 55.803 0.200 0.000 0.870 248 Q CB -0.258 28.677 28.738 0.329 0.000 0.945 248 Q HN 0.448 nan 8.270 nan 0.000 0.461 249 A N 1.685 124.327 122.820 -0.296 0.000 1.940 249 A HA -0.210 4.042 4.320 -0.113 0.000 0.219 249 A C 2.017 179.320 177.584 -0.468 0.000 1.176 249 A CA 1.388 52.794 52.037 -1.052 0.000 0.631 249 A CB -0.199 17.887 19.000 -1.523 0.000 0.814 249 A HN 0.112 nan 8.150 nan 0.000 0.446 250 K N -0.251 119.985 120.400 -0.274 0.000 2.026 250 K HA -0.172 4.081 4.320 -0.113 0.000 0.208 250 K C 1.911 178.472 176.600 -0.066 0.000 1.048 250 K CA 1.752 57.950 56.287 -0.148 0.000 0.929 250 K CB -0.472 31.960 32.500 -0.114 0.000 0.713 250 K HN 0.607 nan 8.250 nan 0.000 0.439 251 E N -0.125 120.070 120.200 -0.008 0.000 2.047 251 E HA -0.145 4.137 4.350 -0.113 0.000 0.191 251 E C 1.906 178.507 176.600 0.002 0.000 0.987 251 E CA 1.253 57.649 56.400 -0.007 0.000 0.799 251 E CB -0.198 29.502 29.700 -0.001 0.000 0.752 251 E HN 0.294 nan 8.360 nan 0.000 0.449 252 W N 0.356 121.621 121.300 -0.058 0.000 2.381 252 W HA 0.014 4.671 4.660 -0.004 0.000 0.301 252 W C 2.018 178.512 176.519 -0.041 0.000 1.205 252 W CA 0.773 58.115 57.345 -0.004 0.000 1.285 252 W CB -0.400 29.143 29.460 0.137 0.000 1.133 252 W HN 0.095 nan 8.180 nan 0.000 0.521 253 L N 0.232 121.512 121.223 0.094 0.000 2.217 253 L HA -0.049 4.223 4.340 -0.113 0.000 0.211 253 L C 1.382 178.261 176.870 0.015 0.000 1.107 253 L CA 0.435 55.288 54.840 0.022 0.000 0.783 253 L CB -0.907 41.103 42.059 -0.081 0.000 0.919 253 L HN -0.265 nan 8.230 nan 0.000 0.442 254 K N 1.508 121.906 120.400 -0.002 0.000 2.527 254 K HA -0.029 4.223 4.320 -0.113 0.000 0.278 254 K C -0.044 176.554 176.600 -0.003 0.000 0.981 254 K CA 0.022 56.302 56.287 -0.012 0.000 1.009 254 K CB 0.284 32.767 32.500 -0.029 0.000 0.895 254 K HN -0.167 nan 8.250 nan 0.000 0.493 255 L N 0.000 121.222 121.223 -0.002 0.000 2.949 255 L HA 0.000 4.272 4.340 -0.113 0.000 0.249 255 L CA 0.000 54.841 54.840 0.001 0.000 0.813 255 L CB 0.000 42.060 42.059 0.002 0.000 0.961 255 L HN 0.000 nan 8.230 nan 0.000 0.502