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 2aut_1_C DATA FIRST_RESID 6 DATA SEQUENCE STLNPGTNVA KLAEQAPVHW VSVAQIENSL TGRPPMAVGF DIDDTVLFSS DATA SEQUENCE PGFWRGKKTY SPDSDDYLKN PAFWEKMNNG WDEFSIPKEA ARQLIDMHVR DATA SEQUENCE RGDSIYFVTG RSQTKTETVS KTLADNFHIP AANMNPVIFA GDKPEQNTNV DATA SEQUENCE QWLQEKNMRI FYGDSDNDIT AARDCGIRGI RILRAANSTY KPLPQAGAFG DATA SEQUENCE EEVIVNSEY 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.601 174.600 0.002 0.000 1.055 6 S CA 0.000 58.201 58.200 0.002 0.000 1.107 6 S CB 0.000 63.201 63.200 0.002 0.000 0.593 7 T N 1.649 116.204 114.554 0.003 0.000 3.380 7 T HA 0.414 4.764 4.350 -0.000 0.000 0.250 7 T C 1.149 175.851 174.700 0.003 0.000 1.082 7 T CA 0.327 62.429 62.100 0.003 0.000 0.968 7 T CB -1.165 67.705 68.868 0.004 0.000 1.027 7 T HN 0.410 nan 8.240 nan 0.000 0.575 8 L N 0.492 121.716 121.223 0.002 0.000 2.179 8 L HA 0.203 4.543 4.340 -0.000 0.000 0.208 8 L C 0.355 177.226 176.870 0.002 0.000 1.096 8 L CA 0.812 55.653 54.840 0.002 0.000 0.779 8 L CB 0.137 42.197 42.059 0.001 0.000 0.922 8 L HN 0.227 nan 8.230 nan 0.000 0.443 9 N N 0.280 118.981 118.700 0.002 0.000 2.851 9 N HA 0.205 4.945 4.740 -0.000 0.000 0.248 9 N C -1.721 173.790 175.510 0.002 0.000 1.221 9 N CA -0.693 52.358 53.050 0.001 0.000 0.847 9 N CB 1.028 39.515 38.487 0.001 0.000 1.150 9 N HN 0.170 nan 8.380 nan 0.000 0.507 10 P HA 0.020 nan 4.420 nan 0.000 0.223 10 P C 0.871 178.173 177.300 0.003 0.000 1.151 10 P CA 0.643 63.745 63.100 0.003 0.000 0.787 10 P CB 0.556 32.258 31.700 0.004 0.000 0.788 11 G N -0.567 108.234 108.800 0.002 0.000 2.682 11 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.256 11 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.256 11 G C -0.344 174.558 174.900 0.003 0.000 1.333 11 G CA 0.174 45.276 45.100 0.002 0.000 0.904 11 G HN 0.662 nan 8.290 nan 0.000 0.569 12 T N -1.279 113.276 114.554 0.003 0.000 2.661 12 T HA 0.618 4.968 4.350 -0.000 0.000 0.305 12 T C -0.865 173.837 174.700 0.003 0.000 1.441 12 T CA 0.580 62.682 62.100 0.004 0.000 0.999 12 T CB 1.351 70.222 68.868 0.004 0.000 1.650 12 T HN 2.057 nan 8.240 nan 0.000 0.489 13 N N -0.661 118.042 118.700 0.004 0.000 2.732 13 N HA 0.451 5.191 4.740 -0.000 0.000 0.259 13 N C 0.439 175.952 175.510 0.005 0.000 1.402 13 N CA -0.535 52.517 53.050 0.004 0.000 0.829 13 N CB 1.067 39.556 38.487 0.004 0.000 1.495 13 N HN 0.307 nan 8.380 nan 0.000 0.511 14 V N 0.081 119.998 119.914 0.004 0.000 2.490 14 V HA -0.123 3.997 4.120 -0.000 0.000 0.250 14 V C 2.085 178.183 176.094 0.006 0.000 1.061 14 V CA 2.481 64.783 62.300 0.005 0.000 1.064 14 V CB -1.146 30.680 31.823 0.004 0.000 0.670 14 V HN 0.850 nan 8.190 nan 0.000 0.461 15 A N -0.337 122.487 122.820 0.007 0.000 1.898 15 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 15 A C 2.194 179.785 177.584 0.011 0.000 1.181 15 A CA 2.111 54.153 52.037 0.009 0.000 0.620 15 A CB -0.559 18.445 19.000 0.008 0.000 0.819 15 A HN 0.504 nan 8.150 nan 0.000 0.442 16 K N 0.040 120.446 120.400 0.010 0.000 2.097 16 K HA 0.061 4.381 4.320 -0.000 0.000 0.205 16 K C 1.732 178.339 176.600 0.013 0.000 1.050 16 K CA 1.112 57.406 56.287 0.012 0.000 0.938 16 K CB -0.525 31.981 32.500 0.010 0.000 0.718 16 K HN 0.482 nan 8.250 nan 0.000 0.442 17 L N -0.475 120.754 121.223 0.010 0.000 2.083 17 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 17 L C 2.038 178.914 176.870 0.011 0.000 1.083 17 L CA 1.409 56.254 54.840 0.009 0.000 0.752 17 L CB -0.397 41.665 42.059 0.005 0.000 0.899 17 L HN 0.211 nan 8.230 nan 0.000 0.433 18 A N -1.063 121.764 122.820 0.012 0.000 2.308 18 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 18 A C 0.897 178.495 177.584 0.023 0.000 1.216 18 A CA -0.287 51.759 52.037 0.015 0.000 0.864 18 A CB -0.274 18.733 19.000 0.012 0.000 0.902 18 A HN 0.341 nan 8.150 nan 0.000 0.499 19 E N 1.103 121.318 120.200 0.024 0.000 2.452 19 E HA 0.090 4.440 4.350 -0.000 0.000 0.261 19 E C -0.599 176.029 176.600 0.046 0.000 0.987 19 E CA 0.291 56.710 56.400 0.031 0.000 0.926 19 E CB 0.297 30.013 29.700 0.027 0.000 0.934 19 E HN 0.319 nan 8.360 nan 0.000 0.452 20 Q N 1.553 121.386 119.800 0.056 0.000 2.375 20 Q HA 0.487 4.827 4.340 -0.000 0.000 0.271 20 Q C -0.982 175.069 176.000 0.085 0.000 1.074 20 Q CA -0.792 55.064 55.803 0.088 0.000 0.808 20 Q CB 2.115 30.914 28.738 0.102 0.000 1.327 20 Q HN 0.627 nan 8.270 nan 0.000 0.441 21 A N 3.193 126.080 122.820 0.112 0.000 2.354 21 A HA 0.531 4.851 4.320 -0.000 0.000 0.269 21 A C -1.885 175.732 177.584 0.056 0.000 1.109 21 A CA -1.127 50.952 52.037 0.069 0.000 0.800 21 A CB -0.148 18.889 19.000 0.062 0.000 1.045 21 A HN 0.449 nan 8.150 nan 0.000 0.489 22 P HA 0.261 nan 4.420 nan 0.000 0.252 22 P C -0.948 176.316 177.300 -0.060 0.000 1.727 22 P CA 0.211 63.306 63.100 -0.007 0.000 1.134 22 P CB -0.005 31.687 31.700 -0.014 0.000 1.876 23 V N 2.910 122.763 119.914 -0.102 0.000 2.628 23 V HA 0.209 4.329 4.120 -0.000 0.000 0.306 23 V C 0.396 176.338 176.094 -0.253 0.000 1.045 23 V CA -0.846 61.273 62.300 -0.302 0.000 0.905 23 V CB 1.781 33.188 31.823 -0.694 0.000 0.997 23 V HN 0.487 nan 8.190 nan 0.000 0.436 24 H N 3.859 122.739 119.070 -0.316 0.000 3.008 24 H HA 0.220 4.776 4.556 -0.000 0.000 0.268 24 H C -0.955 174.274 175.328 -0.165 0.000 1.323 24 H CA -0.667 55.285 56.048 -0.160 0.000 1.401 24 H CB 0.197 29.907 29.762 -0.086 0.000 1.556 24 H HN 0.651 nan 8.280 nan 0.000 0.502 25 W N 5.184 126.622 121.300 0.229 0.000 2.251 25 W HA 0.348 5.008 4.660 -0.000 0.000 0.329 25 W C -0.402 176.184 176.519 0.111 0.000 1.234 25 W CA -0.501 56.911 57.345 0.112 0.000 1.228 25 W CB 1.121 30.629 29.460 0.080 0.000 1.135 25 W HN 0.284 nan 8.180 nan 0.000 0.576 26 V N -0.216 119.882 119.914 0.307 0.000 3.114 26 V HA 0.788 4.907 4.120 -0.000 0.000 0.308 26 V C -0.277 175.905 176.094 0.146 0.000 1.168 26 V CA -1.195 61.208 62.300 0.171 0.000 1.015 26 V CB 1.213 33.066 31.823 0.050 0.000 1.050 26 V HN 0.561 nan 8.190 nan 0.000 0.433 27 S N 1.087 116.846 115.700 0.098 0.000 2.718 27 S HA 0.645 5.115 4.470 -0.000 0.000 0.300 27 S C 0.813 175.442 174.600 0.047 0.000 1.117 27 S CA -0.106 58.132 58.200 0.062 0.000 1.002 27 S CB 1.563 64.788 63.200 0.042 0.000 1.092 27 S HN 1.014 nan 8.310 nan 0.000 0.542 28 V N 1.370 121.299 119.914 0.025 0.000 2.343 28 V HA -0.145 3.974 4.120 -0.000 0.000 0.247 28 V C 2.980 179.078 176.094 0.005 0.000 1.051 28 V CA 2.397 64.703 62.300 0.009 0.000 1.036 28 V CB -1.709 30.105 31.823 -0.015 0.000 0.654 28 V HN 1.012 nan 8.190 nan 0.000 0.451 29 A N -0.707 122.118 122.820 0.008 0.000 1.933 29 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 29 A C 2.181 179.775 177.584 0.017 0.000 1.175 29 A CA 1.955 53.996 52.037 0.007 0.000 0.628 29 A CB -0.449 18.556 19.000 0.010 0.000 0.814 29 A HN 0.653 nan 8.150 nan 0.000 0.444 30 Q N -0.605 119.214 119.800 0.031 0.000 2.119 30 Q HA -0.054 4.286 4.340 -0.000 0.000 0.201 30 Q C 2.008 178.031 176.000 0.038 0.000 0.972 30 Q CA 1.341 57.169 55.803 0.042 0.000 0.847 30 Q CB -0.293 28.483 28.738 0.062 0.000 0.903 30 Q HN 0.739 nan 8.270 nan 0.000 0.433 31 I N 0.841 121.434 120.570 0.039 0.000 2.179 31 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 31 I C 2.544 178.674 176.117 0.022 0.000 1.088 31 I CA 1.281 62.606 61.300 0.043 0.000 1.357 31 I CB -0.299 37.745 38.000 0.075 0.000 1.051 31 I HN 0.307 nan 8.210 nan 0.000 0.409 32 E N 1.411 121.609 120.200 -0.004 0.000 2.038 32 E HA -0.317 4.032 4.350 -0.000 0.000 0.195 32 E C 2.078 178.678 176.600 -0.000 0.000 1.000 32 E CA 1.706 58.092 56.400 -0.023 0.000 0.803 32 E CB -0.251 29.429 29.700 -0.034 0.000 0.750 32 E HN 0.414 nan 8.360 nan 0.000 0.448 33 N N 0.142 118.848 118.700 0.009 0.000 2.137 33 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 33 N C 1.889 177.411 175.510 0.020 0.000 1.017 33 N CA 1.721 54.780 53.050 0.015 0.000 0.859 33 N CB -0.132 38.367 38.487 0.020 0.000 1.002 33 N HN 0.226 nan 8.380 nan 0.000 0.428 34 S N -0.155 115.560 115.700 0.025 0.000 2.515 34 S HA 0.027 4.497 4.470 -0.000 0.000 0.231 34 S C 1.739 176.354 174.600 0.026 0.000 0.987 34 S CA 0.267 58.484 58.200 0.028 0.000 0.936 34 S CB -0.117 63.102 63.200 0.032 0.000 0.766 34 S HN 0.344 nan 8.310 nan 0.000 0.528 35 L N 1.243 122.481 121.223 0.025 0.000 2.693 35 L HA 0.216 4.556 4.340 -0.000 0.000 0.235 35 L C 0.207 177.092 176.870 0.025 0.000 1.127 35 L CA -0.223 54.635 54.840 0.030 0.000 0.914 35 L CB -0.288 41.794 42.059 0.039 0.000 1.193 35 L HN 0.169 nan 8.230 nan 0.000 0.502 36 T N 0.739 115.304 114.554 0.019 0.000 2.905 36 T HA 0.233 4.582 4.350 -0.000 0.000 0.299 36 T C 1.299 176.010 174.700 0.019 0.000 1.024 36 T CA 1.077 63.187 62.100 0.017 0.000 1.151 36 T CB 0.941 69.818 68.868 0.015 0.000 0.987 36 T HN 0.583 nan 8.240 nan 0.000 0.535 37 G N 3.239 112.050 108.800 0.019 0.000 2.241 37 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 37 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 37 G C 0.259 175.171 174.900 0.021 0.000 0.998 37 G CA -0.286 44.825 45.100 0.018 0.000 0.621 37 G HN 0.729 nan 8.290 nan 0.000 0.519 38 R N 1.362 121.877 120.500 0.025 0.000 2.390 38 R HA 0.459 4.799 4.340 -0.000 0.000 0.291 38 R C -2.205 174.115 176.300 0.034 0.000 1.070 38 R CA -1.361 54.756 56.100 0.028 0.000 1.014 38 R CB 0.459 30.778 30.300 0.032 0.000 1.007 38 R HN 0.173 nan 8.270 nan 0.000 0.466 39 P HA 0.134 nan 4.420 nan 0.000 0.272 39 P C -2.400 174.928 177.300 0.047 0.000 1.240 39 P CA -1.195 61.926 63.100 0.035 0.000 0.791 39 P CB -0.040 31.678 31.700 0.029 0.000 0.978 40 P HA 0.057 nan 4.420 nan 0.000 0.266 40 P C -0.405 176.934 177.300 0.064 0.000 1.186 40 P CA 0.794 63.933 63.100 0.065 0.000 0.767 40 P CB 0.138 31.873 31.700 0.060 0.000 0.820 41 M N 0.081 119.727 119.600 0.078 0.000 2.843 41 M HA 0.803 5.283 4.480 -0.000 0.000 0.273 41 M C -1.522 174.827 176.300 0.081 0.000 1.286 41 M CA -1.381 53.959 55.300 0.066 0.000 0.807 41 M CB 1.923 34.552 32.600 0.049 0.000 1.684 41 M HN 0.160 nan 8.290 nan 0.000 0.458 42 A N 1.611 124.474 122.820 0.072 0.000 2.289 42 A HA 0.721 5.041 4.320 -0.000 0.000 0.298 42 A C -0.336 177.269 177.584 0.034 0.000 1.208 42 A CA -0.581 51.526 52.037 0.117 0.000 0.845 42 A CB 0.389 19.440 19.000 0.085 0.000 1.125 42 A HN 1.251 nan 8.150 nan 0.000 0.517 43 V N 0.415 120.352 119.914 0.038 0.000 2.876 43 V HA 0.991 5.110 4.120 -0.000 0.000 0.312 43 V C 0.115 176.192 176.094 -0.028 0.000 1.085 43 V CA -0.031 62.203 62.300 -0.110 0.000 0.945 43 V CB 1.503 33.099 31.823 -0.380 0.000 1.017 43 V HN 1.318 nan 8.190 nan 0.000 0.428 44 G N 1.933 110.693 108.800 -0.066 0.000 2.498 44 G HA2 0.798 4.758 3.960 -0.000 0.000 0.312 44 G HA3 0.798 4.758 3.960 -0.000 0.000 0.312 44 G C -1.832 172.901 174.900 -0.279 0.000 1.230 44 G CA -0.713 44.439 45.100 0.086 0.000 0.968 44 G HN 0.618 nan 8.290 nan 0.000 0.481 45 F N -0.162 119.683 119.950 -0.175 0.000 2.547 45 F HA 0.341 4.868 4.527 -0.000 0.000 0.316 45 F C 0.157 175.900 175.800 -0.094 0.000 1.121 45 F CA -0.777 57.071 58.000 -0.253 0.000 0.911 45 F CB 2.504 41.404 39.000 -0.166 0.000 1.179 45 F HN 0.553 nan 8.300 nan 0.000 0.443 46 D N 1.653 122.005 120.400 -0.081 0.000 2.363 46 D HA 0.264 4.903 4.640 -0.000 0.000 0.240 46 D C 0.651 177.090 176.300 0.233 0.000 1.236 46 D CA 0.324 54.407 54.000 0.138 0.000 0.927 46 D CB 0.838 41.681 40.800 0.071 0.000 1.150 46 D HN 0.474 nan 8.370 nan 0.000 0.458 47 I N -0.451 120.238 120.570 0.198 0.000 3.196 47 I HA 0.041 4.211 4.170 -0.000 0.000 0.248 47 I C 0.192 176.406 176.117 0.162 0.000 1.105 47 I CA -0.203 61.200 61.300 0.173 0.000 1.482 47 I CB -0.034 38.028 38.000 0.103 0.000 1.400 47 I HN 0.321 nan 8.210 nan 0.000 0.464 48 D N 2.774 123.267 120.400 0.157 0.000 2.401 48 D HA -0.016 4.623 4.640 -0.000 0.000 0.254 48 D C -0.113 176.274 176.300 0.144 0.000 1.192 48 D CA 0.784 54.868 54.000 0.140 0.000 0.885 48 D CB 0.878 41.721 40.800 0.073 0.000 1.147 48 D HN 0.229 nan 8.370 nan 0.000 0.478 49 D N 1.070 121.568 120.400 0.163 0.000 3.046 49 D HA -0.159 4.481 4.640 -0.000 0.000 0.210 49 D C 0.999 177.411 176.300 0.187 0.000 1.124 49 D CA 1.394 55.515 54.000 0.201 0.000 0.986 49 D CB -0.781 40.134 40.800 0.191 0.000 1.118 49 D HN 0.405 nan 8.370 nan 0.000 0.416 50 T N -1.334 113.324 114.554 0.173 0.000 3.111 50 T HA 0.109 4.459 4.350 -0.000 0.000 0.236 50 T C 1.920 176.712 174.700 0.154 0.000 0.984 50 T CA 1.274 63.469 62.100 0.158 0.000 1.195 50 T CB 0.445 69.405 68.868 0.153 0.000 0.929 50 T HN 0.153 nan 8.240 nan 0.000 0.431 51 V N -1.436 118.571 119.914 0.155 0.000 3.635 51 V HA 0.543 4.663 4.120 -0.000 0.000 0.266 51 V C 0.182 176.434 176.094 0.264 0.000 1.316 51 V CA -0.003 62.365 62.300 0.113 0.000 1.060 51 V CB -0.120 31.650 31.823 -0.088 0.000 0.820 51 V HN 0.211 nan 8.190 nan 0.000 0.447 52 L N 0.545 121.911 121.223 0.238 0.000 2.408 52 L HA 0.531 4.870 4.340 -0.000 0.000 0.268 52 L C -1.164 175.880 176.870 0.290 0.000 0.986 52 L CA -0.724 54.274 54.840 0.264 0.000 0.820 52 L CB 2.632 44.819 42.059 0.214 0.000 1.303 52 L HN 0.195 nan 8.230 nan 0.000 0.411 53 F N 2.362 122.412 119.950 0.167 0.000 2.515 53 F HA 0.159 4.686 4.527 -0.000 0.000 0.353 53 F C 1.123 177.044 175.800 0.201 0.000 1.213 53 F CA -0.446 57.653 58.000 0.165 0.000 1.194 53 F CB 0.637 39.720 39.000 0.138 0.000 1.488 53 F HN 0.479 nan 8.300 nan 0.000 0.619 54 S N 0.524 116.195 115.700 -0.048 0.000 2.577 54 S HA 0.001 4.471 4.470 -0.000 0.000 0.219 54 S C 1.795 176.471 174.600 0.126 0.000 0.962 54 S CA 0.234 58.516 58.200 0.136 0.000 0.921 54 S CB -0.112 63.317 63.200 0.382 0.000 0.789 54 S HN 0.495 nan 8.310 nan 0.000 0.497 55 S N 3.635 119.110 115.700 -0.376 0.000 2.402 55 S HA -0.026 4.444 4.470 -0.000 0.000 0.233 55 S C -0.543 174.106 174.600 0.081 0.000 1.030 55 S CA 1.443 59.537 58.200 -0.177 0.000 1.003 55 S CB -1.091 61.804 63.200 -0.508 0.000 0.813 55 S HN 0.592 nan 8.310 nan 0.000 0.477 56 P HA -0.098 nan 4.420 nan 0.000 0.215 56 P C 1.731 179.088 177.300 0.096 0.000 1.157 56 P CA 1.546 64.706 63.100 0.100 0.000 0.868 56 P CB -0.544 31.218 31.700 0.103 0.000 0.788 57 G N -0.953 107.931 108.800 0.140 0.000 2.402 57 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 57 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 57 G C 1.349 176.389 174.900 0.234 0.000 1.162 57 G CA 0.330 45.505 45.100 0.125 0.000 0.777 57 G HN 0.139 nan 8.290 nan 0.000 0.539 58 F N -0.363 119.769 119.950 0.304 0.000 2.186 58 F HA 0.061 4.587 4.527 -0.000 0.000 0.299 58 F C 2.393 178.197 175.800 0.008 0.000 1.090 58 F CA 0.846 59.021 58.000 0.292 0.000 1.307 58 F CB -0.277 38.894 39.000 0.285 0.000 1.019 58 F HN 0.295 nan 8.300 nan 0.000 0.489 59 W N 1.863 123.188 121.300 0.042 0.000 2.379 59 W HA -0.199 4.461 4.660 0.000 0.000 0.307 59 W C 2.403 178.782 176.519 -0.233 0.000 1.200 59 W CA 1.675 58.953 57.345 -0.112 0.000 1.297 59 W CB -0.626 28.790 29.460 -0.073 0.000 1.140 59 W HN 0.019 nan 8.180 nan 0.000 0.507 60 R N 0.651 120.987 120.500 -0.273 0.000 2.092 60 R HA -0.079 4.260 4.340 -0.000 0.000 0.231 60 R C 2.546 178.607 176.300 -0.398 0.000 1.119 60 R CA 1.897 57.704 56.100 -0.488 0.000 0.970 60 R CB -0.969 28.952 30.300 -0.631 0.000 0.864 60 R HN 0.212 nan 8.270 nan 0.000 0.440 61 G N 1.060 109.750 108.800 -0.184 0.000 2.418 61 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 61 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 61 G C 1.377 175.873 174.900 -0.673 0.000 1.158 61 G CA 0.891 45.914 45.100 -0.129 0.000 0.771 61 G HN 0.338 nan 8.290 nan 0.000 0.545 62 K N 0.242 119.919 120.400 -1.204 0.000 2.025 62 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 62 K C 2.345 178.521 176.600 -0.708 0.000 1.049 62 K CA 0.997 56.517 56.287 -1.278 0.000 0.933 62 K CB -0.092 31.703 32.500 -1.175 0.000 0.714 62 K HN -0.001 nan 8.250 nan 0.000 0.438 63 K N 0.070 120.014 120.400 -0.759 0.000 2.362 63 K HA -0.053 4.267 4.320 -0.000 0.000 0.200 63 K C 1.682 178.005 176.600 -0.462 0.000 1.046 63 K CA 1.260 57.166 56.287 -0.635 0.000 0.952 63 K CB 0.142 32.158 32.500 -0.806 0.000 0.753 63 K HN 0.275 nan 8.250 nan 0.000 0.466 64 T N -0.830 113.437 114.554 -0.477 0.000 3.039 64 T HA 0.046 4.396 4.350 -0.000 0.000 0.250 64 T C 1.011 175.347 174.700 -0.608 0.000 1.052 64 T CA 0.610 62.387 62.100 -0.539 0.000 1.125 64 T CB 0.034 68.514 68.868 -0.646 0.000 0.908 64 T HN 0.137 nan 8.240 nan 0.000 0.473 65 Y N 0.336 120.533 120.300 -0.172 0.000 2.467 65 Y HA 0.441 4.991 4.550 -0.000 0.000 0.259 65 Y C 1.039 176.889 175.900 -0.083 0.000 1.084 65 Y CA -0.520 57.525 58.100 -0.093 0.000 1.275 65 Y CB 0.941 39.374 38.460 -0.045 0.000 1.208 65 Y HN -0.049 nan 8.280 nan 0.000 0.511 66 S N -0.017 115.671 115.700 -0.020 0.000 2.539 66 S HA 0.222 4.692 4.470 -0.000 0.000 0.185 66 S C -2.268 172.273 174.600 -0.098 0.000 1.181 66 S CA -0.607 57.592 58.200 -0.001 0.000 1.216 66 S CB 0.543 63.826 63.200 0.138 0.000 1.476 66 S HN -0.048 nan 8.310 nan 0.000 0.395 67 P HA -0.148 nan 4.420 nan 0.000 0.218 67 P C 0.491 177.727 177.300 -0.107 0.000 1.147 67 P CA 1.450 64.446 63.100 -0.173 0.000 0.827 67 P CB 0.109 31.720 31.700 -0.149 0.000 0.778 68 D N -2.120 118.249 120.400 -0.050 0.000 2.479 68 D HA 0.129 4.769 4.640 -0.000 0.000 0.218 68 D C 0.706 177.017 176.300 0.018 0.000 1.177 68 D CA 0.373 54.364 54.000 -0.015 0.000 0.830 68 D CB 0.706 41.502 40.800 -0.007 0.000 1.014 68 D HN 0.263 nan 8.370 nan 0.000 0.503 69 S N -0.837 114.885 115.700 0.037 0.000 2.800 69 S HA 0.256 4.726 4.470 -0.000 0.000 0.293 69 S C -0.701 173.995 174.600 0.160 0.000 1.209 69 S CA -0.692 57.556 58.200 0.081 0.000 0.884 69 S CB 1.838 65.078 63.200 0.068 0.000 1.244 69 S HN -0.240 nan 8.310 nan 0.000 0.540 70 D N 0.447 120.942 120.400 0.158 0.000 2.424 70 D HA 0.223 4.863 4.640 -0.000 0.000 0.220 70 D C 0.033 176.347 176.300 0.023 0.000 1.150 70 D CA -0.004 54.099 54.000 0.172 0.000 0.831 70 D CB 0.031 40.883 40.800 0.087 0.000 0.981 70 D HN 0.429 nan 8.370 nan 0.000 0.500 71 D N 0.506 120.960 120.400 0.090 0.000 2.218 71 D HA -0.173 4.467 4.640 -0.000 0.000 0.204 71 D C 1.964 178.270 176.300 0.011 0.000 0.976 71 D CA 0.689 54.716 54.000 0.045 0.000 0.853 71 D CB -0.093 40.747 40.800 0.066 0.000 0.939 71 D HN 0.506 nan 8.370 nan 0.000 0.481 72 Y N 0.341 120.585 120.300 -0.094 0.000 2.384 72 Y HA -0.063 4.486 4.550 -0.000 0.000 0.289 72 Y C 1.911 177.657 175.900 -0.256 0.000 1.152 72 Y CA 0.504 58.467 58.100 -0.229 0.000 1.258 72 Y CB -1.025 37.197 38.460 -0.397 0.000 0.979 72 Y HN -0.082 nan 8.280 nan 0.000 0.549 73 L N 0.286 121.054 121.223 -0.757 0.000 2.622 73 L HA -0.018 4.322 4.340 -0.000 0.000 0.233 73 L C 1.629 178.668 176.870 0.282 0.000 1.156 73 L CA 1.111 55.773 54.840 -0.297 0.000 0.866 73 L CB -0.290 41.613 42.059 -0.260 0.000 0.980 73 L HN 0.256 nan 8.230 nan 0.000 0.448 74 K N -1.239 119.240 120.400 0.132 0.000 2.402 74 K HA 0.096 4.416 4.320 -0.000 0.000 0.203 74 K C 0.491 177.191 176.600 0.166 0.000 1.077 74 K CA -0.229 56.173 56.287 0.192 0.000 1.051 74 K CB 0.428 32.984 32.500 0.093 0.000 0.907 74 K HN 0.027 nan 8.250 nan 0.000 0.554 75 N N 2.464 121.218 118.700 0.090 0.000 2.401 75 N HA 0.069 4.808 4.740 -0.000 0.000 0.255 75 N C -2.207 173.313 175.510 0.017 0.000 1.110 75 N CA -1.732 51.310 53.050 -0.013 0.000 0.949 75 N CB 1.382 39.761 38.487 -0.180 0.000 1.110 75 N HN -0.153 nan 8.380 nan 0.000 0.490 76 P HA -0.117 nan 4.420 nan 0.000 0.217 76 P C 0.794 178.054 177.300 -0.066 0.000 1.148 76 P CA 1.160 64.298 63.100 0.064 0.000 0.828 76 P CB 0.276 31.987 31.700 0.019 0.000 0.783 77 A N -1.218 121.492 122.820 -0.183 0.000 1.933 77 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 77 A C 2.029 179.363 177.584 -0.418 0.000 1.175 77 A CA 1.235 53.112 52.037 -0.267 0.000 0.628 77 A CB -1.703 17.139 19.000 -0.264 0.000 0.814 77 A HN 0.169 nan 8.150 nan 0.000 0.444 78 F N -0.665 118.825 119.950 -0.767 0.000 2.084 78 F HA -0.133 4.394 4.527 0.000 0.000 0.296 78 F C 1.929 177.363 175.800 -0.610 0.000 1.111 78 F CA 1.290 58.831 58.000 -0.764 0.000 1.224 78 F CB -0.891 37.646 39.000 -0.772 0.000 0.991 78 F HN 0.372 nan 8.300 nan 0.000 0.471 79 W N 0.991 121.913 121.300 -0.630 0.000 2.374 79 W HA -0.143 4.518 4.660 0.000 0.000 0.288 79 W C 2.396 178.610 176.519 -0.509 0.000 1.218 79 W CA 0.880 57.835 57.345 -0.651 0.000 1.245 79 W CB -0.308 28.956 29.460 -0.327 0.000 1.126 79 W HN -0.002 nan 8.180 nan 0.000 0.545 80 E N 0.573 120.633 120.200 -0.233 0.000 2.110 80 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 80 E C 2.005 178.389 176.600 -0.360 0.000 0.988 80 E CA 1.134 57.397 56.400 -0.229 0.000 0.804 80 E CB -0.280 29.310 29.700 -0.184 0.000 0.745 80 E HN 0.240 nan 8.360 nan 0.000 0.458 81 K N 0.107 120.147 120.400 -0.599 0.000 2.062 81 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 81 K C 2.116 178.136 176.600 -0.968 0.000 1.051 81 K CA 0.577 56.278 56.287 -0.978 0.000 0.941 81 K CB -0.354 31.163 32.500 -1.638 0.000 0.719 81 K HN 0.095 nan 8.250 nan 0.000 0.440 82 M N 1.958 121.044 119.600 -0.856 0.000 2.132 82 M HA -0.081 4.399 4.480 -0.000 0.000 0.263 82 M C 0.900 177.108 176.300 -0.153 0.000 1.065 82 M CA 1.623 56.636 55.300 -0.479 0.000 1.122 82 M CB -0.219 31.826 32.600 -0.925 0.000 1.365 82 M HN -0.002 nan 8.290 nan 0.000 0.411 83 N N -0.027 118.605 118.700 -0.114 0.000 2.398 83 N HA 0.055 4.794 4.740 -0.000 0.000 0.188 83 N C 0.087 175.590 175.510 -0.011 0.000 1.122 83 N CA 0.387 53.455 53.050 0.030 0.000 0.866 83 N CB -0.178 38.359 38.487 0.084 0.000 0.970 83 N HN 0.457 nan 8.380 nan 0.000 0.462 84 N N -0.785 117.866 118.700 -0.082 0.000 2.241 84 N HA 0.210 4.950 4.740 -0.000 0.000 0.238 84 N C 0.736 176.234 175.510 -0.021 0.000 1.244 84 N CA 0.209 53.224 53.050 -0.059 0.000 0.880 84 N CB 1.812 40.240 38.487 -0.098 0.000 1.179 84 N HN 0.289 nan 8.380 nan 0.000 0.513 85 G N -0.733 108.090 108.800 0.039 0.000 3.751 85 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.216 85 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.216 85 G C 0.381 175.499 174.900 0.364 0.000 0.911 85 G CA -0.358 44.831 45.100 0.149 0.000 0.869 85 G HN 0.137 nan 8.290 nan 0.000 0.462 86 W N 2.544 123.908 121.300 0.107 0.000 2.525 86 W HA 0.235 4.894 4.660 -0.001 0.000 0.259 86 W C 1.332 177.985 176.519 0.223 0.000 1.253 86 W CA 0.686 58.152 57.345 0.201 0.000 1.262 86 W CB -0.131 29.380 29.460 0.084 0.000 1.122 86 W HN 0.177 nan 8.180 nan 0.000 0.607 87 D N -0.041 120.559 120.400 0.332 0.000 2.371 87 D HA -0.103 4.537 4.640 -0.000 0.000 0.221 87 D C 1.581 177.968 176.300 0.146 0.000 0.986 87 D CA 0.714 54.850 54.000 0.227 0.000 0.899 87 D CB 0.027 40.920 40.800 0.154 0.000 0.902 87 D HN 0.191 nan 8.370 nan 0.000 0.530 88 E N -0.436 119.829 120.200 0.110 0.000 2.409 88 E HA -0.079 4.271 4.350 -0.000 0.000 0.198 88 E C 1.017 177.479 176.600 -0.230 0.000 1.024 88 E CA 0.319 56.661 56.400 -0.097 0.000 0.861 88 E CB -0.034 29.548 29.700 -0.196 0.000 0.788 88 E HN 0.399 nan 8.360 nan 0.000 0.521 89 F N 0.090 120.082 119.950 0.068 0.000 2.695 89 F HA 0.139 4.667 4.527 0.000 0.000 0.303 89 F C 0.900 176.757 175.800 0.094 0.000 1.091 89 F CA -0.077 57.955 58.000 0.053 0.000 1.300 89 F CB 0.520 39.524 39.000 0.006 0.000 1.071 89 F HN -0.326 nan 8.300 nan 0.000 0.578 90 S N 1.954 117.800 115.700 0.243 0.000 2.523 90 S HA 0.330 4.800 4.470 -0.000 0.000 0.275 90 S C 0.044 174.761 174.600 0.196 0.000 1.281 90 S CA -0.358 57.983 58.200 0.234 0.000 1.050 90 S CB 0.683 64.009 63.200 0.210 0.000 0.937 90 S HN -0.078 nan 8.310 nan 0.000 0.492 91 I N 4.997 125.735 120.570 0.281 0.000 2.325 91 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 91 I C -2.329 173.904 176.117 0.194 0.000 1.019 91 I CA -3.004 58.418 61.300 0.204 0.000 1.302 91 I CB 0.267 38.390 38.000 0.204 0.000 1.401 91 I HN 0.252 nan 8.210 nan 0.000 0.485 92 P HA 0.164 nan 4.420 nan 0.000 0.271 92 P C -0.596 176.814 177.300 0.185 0.000 1.216 92 P CA -0.277 62.880 63.100 0.094 0.000 0.776 92 P CB 0.609 32.158 31.700 -0.253 0.000 0.881 93 K N 2.537 123.112 120.400 0.291 0.000 2.172 93 K HA 0.139 4.459 4.320 -0.000 0.000 0.276 93 K C 1.137 177.859 176.600 0.203 0.000 1.013 93 K CA -0.487 55.929 56.287 0.215 0.000 0.913 93 K CB 0.870 33.479 32.500 0.182 0.000 1.055 93 K HN 0.366 nan 8.250 nan 0.000 0.461 94 E N 1.648 121.927 120.200 0.132 0.000 2.110 94 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 94 E C 1.843 178.461 176.600 0.031 0.000 0.988 94 E CA 1.254 57.715 56.400 0.101 0.000 0.804 94 E CB -0.229 29.538 29.700 0.113 0.000 0.745 94 E HN 0.758 nan 8.360 nan 0.000 0.458 95 A N 1.481 124.267 122.820 -0.057 0.000 1.908 95 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 95 A C 2.420 179.981 177.584 -0.037 0.000 1.181 95 A CA 2.167 54.159 52.037 -0.075 0.000 0.627 95 A CB -0.577 18.359 19.000 -0.106 0.000 0.818 95 A HN 0.272 nan 8.150 nan 0.000 0.445 96 A N -0.434 122.380 122.820 -0.010 0.000 1.877 96 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 96 A C 2.243 179.736 177.584 -0.151 0.000 1.186 96 A CA 1.693 53.658 52.037 -0.120 0.000 0.620 96 A CB -0.538 18.361 19.000 -0.169 0.000 0.822 96 A HN 0.549 nan 8.150 nan 0.000 0.443 97 R N -0.402 120.165 120.500 0.112 0.000 2.096 97 R HA -0.231 4.109 4.340 -0.000 0.000 0.240 97 R C 2.395 178.747 176.300 0.086 0.000 1.139 97 R CA 2.136 58.378 56.100 0.237 0.000 0.952 97 R CB -0.331 30.150 30.300 0.301 0.000 0.854 97 R HN 0.720 nan 8.270 nan 0.000 0.436 98 Q N 0.031 119.855 119.800 0.041 0.000 2.084 98 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 98 Q C 2.319 178.309 176.000 -0.018 0.000 0.978 98 Q CA 1.543 57.352 55.803 0.010 0.000 0.844 98 Q CB -0.065 28.669 28.738 -0.006 0.000 0.898 98 Q HN 0.393 nan 8.270 nan 0.000 0.426 99 L N 0.227 121.426 121.223 -0.041 0.000 2.017 99 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 99 L C 2.334 179.255 176.870 0.086 0.000 1.073 99 L CA 1.015 55.841 54.840 -0.024 0.000 0.745 99 L CB -0.352 41.656 42.059 -0.085 0.000 0.894 99 L HN 0.265 nan 8.230 nan 0.000 0.432 100 I N -0.225 120.326 120.570 -0.031 0.000 2.179 100 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 100 I C 2.099 178.249 176.117 0.055 0.000 1.088 100 I CA 1.242 62.513 61.300 -0.049 0.000 1.357 100 I CB -0.426 37.392 38.000 -0.303 0.000 1.051 100 I HN 0.269 nan 8.210 nan 0.000 0.409 101 D N 0.525 120.953 120.400 0.046 0.000 2.123 101 D HA -0.230 4.410 4.640 -0.000 0.000 0.196 101 D C 2.083 178.401 176.300 0.030 0.000 0.992 101 D CA 1.202 55.235 54.000 0.055 0.000 0.833 101 D CB -0.280 40.551 40.800 0.052 0.000 0.954 101 D HN 0.223 nan 8.370 nan 0.000 0.455 102 M N 0.140 119.731 119.600 -0.015 0.000 2.117 102 M HA -0.170 4.310 4.480 -0.000 0.000 0.262 102 M C 1.736 177.976 176.300 -0.100 0.000 1.065 102 M CA 1.627 56.876 55.300 -0.084 0.000 1.114 102 M CB -0.397 32.105 32.600 -0.164 0.000 1.361 102 M HN 0.119 nan 8.290 nan 0.000 0.408 103 H N -0.560 118.553 119.070 0.073 0.000 2.428 103 H HA -0.023 4.533 4.556 -0.000 0.000 0.296 103 H C 2.304 177.672 175.328 0.066 0.000 1.062 103 H CA 1.578 57.680 56.048 0.090 0.000 1.350 103 H CB -0.398 29.453 29.762 0.148 0.000 1.403 103 H HN 0.273 nan 8.280 nan 0.000 0.533 104 V N 1.101 121.108 119.914 0.155 0.000 2.295 104 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 104 V C 2.610 178.748 176.094 0.074 0.000 1.049 104 V CA 1.503 63.864 62.300 0.103 0.000 1.024 104 V CB -0.371 31.503 31.823 0.086 0.000 0.648 104 V HN 0.318 nan 8.190 nan 0.000 0.447 105 R N -0.227 120.305 120.500 0.054 0.000 2.105 105 R HA -0.152 4.188 4.340 -0.000 0.000 0.239 105 R C 2.462 178.786 176.300 0.040 0.000 1.135 105 R CA 1.542 57.664 56.100 0.036 0.000 0.967 105 R CB -0.303 30.007 30.300 0.018 0.000 0.861 105 R HN 0.474 nan 8.270 nan 0.000 0.442 106 R N -0.898 119.632 120.500 0.051 0.000 2.235 106 R HA -0.013 4.327 4.340 -0.000 0.000 0.213 106 R C 1.150 177.492 176.300 0.070 0.000 1.059 106 R CA 0.703 56.839 56.100 0.059 0.000 0.997 106 R CB 0.209 30.556 30.300 0.077 0.000 0.884 106 R HN 0.458 nan 8.270 nan 0.000 0.462 107 G N 1.368 110.214 108.800 0.077 0.000 2.132 107 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.234 107 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.234 107 G C -0.409 174.540 174.900 0.082 0.000 0.989 107 G CA 0.061 45.202 45.100 0.069 0.000 0.676 107 G HN 0.261 nan 8.290 nan 0.000 0.522 108 D N 0.160 120.631 120.400 0.118 0.000 2.361 108 D HA 0.426 5.065 4.640 -0.000 0.000 0.239 108 D C 0.544 176.896 176.300 0.086 0.000 1.200 108 D CA 0.609 54.682 54.000 0.122 0.000 0.915 108 D CB 1.240 42.154 40.800 0.190 0.000 1.170 108 D HN 0.135 nan 8.370 nan 0.000 0.444 109 S N 0.409 116.157 115.700 0.081 0.000 2.438 109 S HA 0.404 4.873 4.470 -0.000 0.000 0.293 109 S C -0.141 174.464 174.600 0.009 0.000 1.141 109 S CA -0.741 57.481 58.200 0.037 0.000 1.080 109 S CB -0.085 63.185 63.200 0.116 0.000 0.978 109 S HN 0.219 nan 8.310 nan 0.000 0.479 110 I N 5.513 126.007 120.570 -0.127 0.000 2.331 110 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 110 I C -0.934 174.945 176.117 -0.397 0.000 0.998 110 I CA -0.596 60.601 61.300 -0.172 0.000 1.267 110 I CB 0.811 38.701 38.000 -0.182 0.000 1.386 110 I HN 0.591 nan 8.210 nan 0.000 0.476 111 Y N 5.292 125.452 120.300 -0.234 0.000 2.485 111 Y HA 0.542 5.091 4.550 -0.000 0.000 0.345 111 Y C -0.674 175.008 175.900 -0.364 0.000 0.998 111 Y CA -0.684 57.305 58.100 -0.185 0.000 1.059 111 Y CB 1.872 40.305 38.460 -0.045 0.000 1.234 111 Y HN 0.281 nan 8.280 nan 0.000 0.461 112 F N 1.748 121.815 119.950 0.194 0.000 2.445 112 F HA 0.555 5.082 4.527 -0.000 0.000 0.348 112 F C -0.746 175.073 175.800 0.032 0.000 1.125 112 F CA -1.049 57.022 58.000 0.118 0.000 0.983 112 F CB 1.306 40.307 39.000 0.002 0.000 1.198 112 F HN 0.039 nan 8.300 nan 0.000 0.436 113 V N 2.528 122.595 119.914 0.255 0.000 2.398 113 V HA 0.651 4.771 4.120 -0.000 0.000 0.286 113 V C -0.068 176.076 176.094 0.083 0.000 1.026 113 V CA -0.407 61.951 62.300 0.097 0.000 0.868 113 V CB 1.778 33.694 31.823 0.155 0.000 0.982 113 V HN 0.774 nan 8.190 nan 0.000 0.443 114 T N 2.623 117.114 114.554 -0.105 0.000 2.900 114 T HA 0.573 4.922 4.350 -0.000 0.000 0.295 114 T C 0.869 175.523 174.700 -0.076 0.000 1.044 114 T CA 0.267 62.314 62.100 -0.090 0.000 0.995 114 T CB 1.778 70.506 68.868 -0.232 0.000 1.072 114 T HN 0.811 nan 8.240 nan 0.000 0.473 115 G N 2.363 111.169 108.800 0.010 0.000 3.042 115 G HA2 0.146 4.106 3.960 -0.000 0.000 0.212 115 G HA3 0.146 4.106 3.960 -0.000 0.000 0.212 115 G C 0.602 175.476 174.900 -0.044 0.000 1.166 115 G CA -0.231 44.878 45.100 0.015 0.000 0.767 115 G HN 0.642 nan 8.290 nan 0.000 0.546 116 R N 0.796 121.262 120.500 -0.057 0.000 2.679 116 R HA 0.213 4.553 4.340 -0.000 0.000 0.268 116 R C 0.192 176.217 176.300 -0.459 0.000 1.044 116 R CA -0.055 55.881 56.100 -0.273 0.000 1.105 116 R CB 0.450 30.769 30.300 0.032 0.000 0.989 116 R HN 0.100 nan 8.270 nan 0.000 0.447 117 S N 1.567 116.478 115.700 -1.316 0.000 2.572 117 S HA -0.027 4.443 4.470 -0.000 0.000 0.279 117 S C 0.144 174.431 174.600 -0.521 0.000 1.341 117 S CA -0.347 57.297 58.200 -0.926 0.000 1.043 117 S CB 0.961 63.316 63.200 -1.408 0.000 0.887 117 S HN 0.418 nan 8.310 nan 0.000 0.516 118 Q N 1.318 120.889 119.800 -0.382 0.000 2.327 118 Q HA 0.373 4.713 4.340 -0.000 0.000 0.254 118 Q C -0.289 175.447 176.000 -0.441 0.000 0.952 118 Q CA -0.295 55.167 55.803 -0.567 0.000 0.884 118 Q CB 0.583 29.077 28.738 -0.406 0.000 1.224 118 Q HN 0.776 nan 8.270 nan 0.000 0.422 119 T N -0.729 113.524 114.554 -0.503 0.000 2.916 119 T HA 0.308 4.657 4.350 -0.000 0.000 0.292 119 T C 0.571 175.109 174.700 -0.269 0.000 1.055 119 T CA -0.770 61.154 62.100 -0.294 0.000 1.009 119 T CB 1.347 70.086 68.868 -0.215 0.000 1.118 119 T HN 0.762 nan 8.240 nan 0.000 0.497 120 K N 0.490 120.786 120.400 -0.173 0.000 2.152 120 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 120 K C 0.796 177.317 176.600 -0.131 0.000 1.048 120 K CA 1.286 57.492 56.287 -0.136 0.000 0.933 120 K CB -0.623 31.822 32.500 -0.092 0.000 0.721 120 K HN 0.790 nan 8.250 nan 0.000 0.447 121 T N -0.532 113.943 114.554 -0.132 0.000 2.906 121 T HA 0.502 4.852 4.350 -0.000 0.000 0.295 121 T C -1.328 173.308 174.700 -0.107 0.000 1.061 121 T CA -1.048 60.990 62.100 -0.102 0.000 1.000 121 T CB 2.302 71.129 68.868 -0.068 0.000 1.103 121 T HN 0.327 nan 8.240 nan 0.000 0.486 122 E N -0.600 119.565 120.200 -0.059 0.000 2.352 122 E HA 0.525 4.875 4.350 -0.000 0.000 0.280 122 E C -0.075 176.540 176.600 0.026 0.000 0.930 122 E CA -0.915 55.483 56.400 -0.003 0.000 0.765 122 E CB 1.224 30.961 29.700 0.063 0.000 1.219 122 E HN 0.665 nan 8.360 nan 0.000 0.434 123 T N -1.207 113.366 114.554 0.033 0.000 3.132 123 T HA 0.177 4.527 4.350 -0.000 0.000 0.274 123 T C 1.117 175.832 174.700 0.026 0.000 1.011 123 T CA 0.287 62.400 62.100 0.022 0.000 0.899 123 T CB -0.135 68.739 68.868 0.010 0.000 1.089 123 T HN 0.227 nan 8.240 nan 0.000 0.543 124 V N 1.859 121.806 119.914 0.055 0.000 2.343 124 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 124 V C 2.882 178.953 176.094 -0.038 0.000 1.051 124 V CA 2.134 64.451 62.300 0.027 0.000 1.036 124 V CB -1.058 30.802 31.823 0.063 0.000 0.654 124 V HN 0.531 nan 8.190 nan 0.000 0.451 125 S N 0.069 115.761 115.700 -0.013 0.000 2.374 125 S HA -0.300 4.170 4.470 -0.000 0.000 0.227 125 S C 2.025 176.595 174.600 -0.050 0.000 1.037 125 S CA 2.155 60.330 58.200 -0.043 0.000 1.024 125 S CB -0.377 62.833 63.200 0.016 0.000 0.861 125 S HN 0.580 nan 8.310 nan 0.000 0.456 126 K N 1.430 121.814 120.400 -0.027 0.000 2.026 126 K HA -0.048 4.272 4.320 -0.000 0.000 0.208 126 K C 2.067 178.634 176.600 -0.055 0.000 1.048 126 K CA 1.956 58.224 56.287 -0.031 0.000 0.929 126 K CB -1.070 31.419 32.500 -0.019 0.000 0.713 126 K HN 0.256 nan 8.250 nan 0.000 0.439 127 T N 1.470 115.991 114.554 -0.055 0.000 2.720 127 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 127 T C 1.697 176.335 174.700 -0.103 0.000 1.037 127 T CA 1.562 63.617 62.100 -0.075 0.000 1.144 127 T CB -0.199 68.642 68.868 -0.044 0.000 0.864 127 T HN 0.123 nan 8.240 nan 0.000 0.444 128 L N 0.634 121.792 121.223 -0.107 0.000 2.027 128 L HA -0.051 4.289 4.340 -0.000 0.000 0.206 128 L C 3.088 179.960 176.870 0.004 0.000 1.074 128 L CA 1.283 56.069 54.840 -0.089 0.000 0.745 128 L CB -0.713 41.087 42.059 -0.432 0.000 0.898 128 L HN 0.237 nan 8.230 nan 0.000 0.433 129 A N -0.356 122.440 122.820 -0.040 0.000 1.933 129 A HA -0.209 4.110 4.320 -0.000 0.000 0.218 129 A C 1.917 179.462 177.584 -0.065 0.000 1.175 129 A CA 1.876 53.911 52.037 -0.002 0.000 0.628 129 A CB -0.404 18.596 19.000 -0.000 0.000 0.814 129 A HN 0.374 nan 8.150 nan 0.000 0.444 130 D N -0.131 120.194 120.400 -0.125 0.000 2.120 130 D HA -0.084 4.556 4.640 -0.000 0.000 0.202 130 D C 1.531 177.574 176.300 -0.429 0.000 0.972 130 D CA 0.849 54.723 54.000 -0.211 0.000 0.837 130 D CB -0.385 40.324 40.800 -0.152 0.000 0.989 130 D HN 0.341 nan 8.370 nan 0.000 0.469 131 N N 0.051 118.499 118.700 -0.420 0.000 2.309 131 N HA -0.090 4.649 4.740 -0.000 0.000 0.182 131 N C 0.996 175.999 175.510 -0.845 0.000 1.018 131 N CA 0.630 53.290 53.050 -0.649 0.000 0.876 131 N CB -0.072 37.988 38.487 -0.712 0.000 0.972 131 N HN 0.192 nan 8.380 nan 0.000 0.434 132 F N -0.411 119.362 119.950 -0.296 0.000 2.653 132 F HA 0.206 4.733 4.527 -0.000 0.000 0.304 132 F C 0.017 175.798 175.800 -0.032 0.000 1.092 132 F CA -0.482 57.441 58.000 -0.129 0.000 1.279 132 F CB -0.526 38.431 39.000 -0.072 0.000 1.044 132 F HN -0.014 nan 8.300 nan 0.000 0.564 133 H N -0.223 118.901 119.070 0.090 0.000 2.592 133 H HA -0.187 4.369 4.556 -0.000 0.000 0.323 133 H C -0.194 175.183 175.328 0.082 0.000 1.117 133 H CA 0.157 56.242 56.048 0.061 0.000 1.120 133 H CB -2.139 27.647 29.762 0.040 0.000 1.561 133 H HN 0.244 nan 8.280 nan 0.000 0.409 134 I N 1.566 122.222 120.570 0.144 0.000 2.352 134 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 134 I C -1.584 174.585 176.117 0.087 0.000 1.036 134 I CA -1.914 59.460 61.300 0.122 0.000 1.336 134 I CB 0.904 38.978 38.000 0.124 0.000 1.407 134 I HN 0.040 nan 8.210 nan 0.000 0.497 135 P HA 0.049 nan 4.420 nan 0.000 0.269 135 P C 0.455 177.779 177.300 0.040 0.000 1.209 135 P CA -0.147 62.986 63.100 0.055 0.000 0.776 135 P CB 0.891 32.621 31.700 0.050 0.000 0.876 136 A N 2.961 125.799 122.820 0.031 0.000 2.024 136 A HA -0.169 4.150 4.320 -0.000 0.000 0.220 136 A C 2.096 179.687 177.584 0.012 0.000 1.164 136 A CA 2.026 54.075 52.037 0.020 0.000 0.643 136 A CB -1.511 17.500 19.000 0.018 0.000 0.806 136 A HN 0.576 nan 8.150 nan 0.000 0.451 137 A N 0.392 123.222 122.820 0.017 0.000 1.940 137 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 137 A C 1.655 179.242 177.584 0.004 0.000 1.176 137 A CA 1.904 53.950 52.037 0.014 0.000 0.631 137 A CB -0.543 18.471 19.000 0.023 0.000 0.814 137 A HN 0.659 nan 8.150 nan 0.000 0.446 138 N N -2.136 116.567 118.700 0.006 0.000 2.254 138 N HA 0.241 4.981 4.740 -0.000 0.000 0.190 138 N C 0.207 175.686 175.510 -0.052 0.000 1.107 138 N CA -0.044 52.999 53.050 -0.012 0.000 0.869 138 N CB 0.146 38.647 38.487 0.023 0.000 0.983 138 N HN 0.455 nan 8.380 nan 0.000 0.487 139 M N 1.004 120.588 119.600 -0.028 0.000 2.255 139 M HA 0.296 4.776 4.480 -0.000 0.000 0.336 139 M C -1.185 175.062 176.300 -0.088 0.000 1.135 139 M CA -0.101 55.188 55.300 -0.019 0.000 1.145 139 M CB 0.581 33.197 32.600 0.028 0.000 1.473 139 M HN 0.003 nan 8.290 nan 0.000 0.462 140 N N 3.291 121.936 118.700 -0.090 0.000 2.324 140 N HA 0.454 5.193 4.740 -0.000 0.000 0.285 140 N C -2.864 172.648 175.510 0.005 0.000 1.076 140 N CA -1.075 51.895 53.050 -0.133 0.000 0.864 140 N CB 1.765 39.970 38.487 -0.471 0.000 1.632 140 N HN 0.398 nan 8.380 nan 0.000 0.478 141 P HA 0.018 nan 4.420 nan 0.000 0.266 141 P C -0.014 177.335 177.300 0.081 0.000 1.195 141 P CA -0.154 62.982 63.100 0.060 0.000 0.768 141 P CB 0.632 32.367 31.700 0.058 0.000 0.838 142 V N 4.493 124.457 119.914 0.084 0.000 2.788 142 V HA -0.079 4.041 4.120 -0.000 0.000 0.307 142 V C 0.801 176.869 176.094 -0.044 0.000 1.069 142 V CA 0.769 63.077 62.300 0.013 0.000 1.173 142 V CB -0.301 31.448 31.823 -0.123 0.000 0.925 142 V HN 0.344 nan 8.190 nan 0.000 0.492 143 I N 5.188 125.640 120.570 -0.197 0.000 2.339 143 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 143 I C -0.710 175.151 176.117 -0.427 0.000 0.994 143 I CA -0.181 60.901 61.300 -0.362 0.000 1.191 143 I CB 1.025 38.631 38.000 -0.657 0.000 1.343 143 I HN 0.390 nan 8.210 nan 0.000 0.458 144 F N 5.373 125.155 119.950 -0.280 0.000 2.371 144 F HA 0.582 5.109 4.527 -0.000 0.000 0.363 144 F C 0.704 176.426 175.800 -0.130 0.000 1.122 144 F CA -0.465 57.432 58.000 -0.172 0.000 1.129 144 F CB 1.050 39.966 39.000 -0.140 0.000 1.173 144 F HN 0.416 nan 8.300 nan 0.000 0.489 145 A N 2.236 125.075 122.820 0.032 0.000 2.294 145 A HA 0.977 5.296 4.320 -0.000 0.000 0.330 145 A C 0.184 177.842 177.584 0.124 0.000 1.133 145 A CA 0.022 52.156 52.037 0.162 0.000 0.836 145 A CB 1.111 20.223 19.000 0.187 0.000 1.190 145 A HN 0.972 nan 8.150 nan 0.000 0.492 146 G N -0.939 107.943 108.800 0.137 0.000 2.430 146 G HA2 0.423 4.383 3.960 -0.000 0.000 0.300 146 G HA3 0.423 4.383 3.960 -0.000 0.000 0.300 146 G C -0.841 174.091 174.900 0.054 0.000 1.330 146 G CA -0.291 44.850 45.100 0.069 0.000 0.813 146 G HN 0.406 nan 8.290 nan 0.000 0.487 147 D N -0.160 120.258 120.400 0.028 0.000 2.340 147 D HA 0.110 4.749 4.640 -0.000 0.000 0.220 147 D C 0.630 176.937 176.300 0.010 0.000 1.039 147 D CA 0.439 54.448 54.000 0.016 0.000 0.866 147 D CB 0.468 41.275 40.800 0.012 0.000 0.913 147 D HN 0.023 nan 8.370 nan 0.000 0.523 148 K N 0.941 121.349 120.400 0.014 0.000 2.319 148 K HA 0.093 4.413 4.320 -0.000 0.000 0.265 148 K C -1.485 175.120 176.600 0.008 0.000 1.000 148 K CA -1.351 54.940 56.287 0.007 0.000 0.943 148 K CB 0.261 32.764 32.500 0.003 0.000 0.950 148 K HN -0.177 nan 8.250 nan 0.000 0.485 149 P HA -0.154 nan 4.420 nan 0.000 0.216 149 P C -0.049 177.249 177.300 -0.003 0.000 1.153 149 P CA 1.237 64.333 63.100 -0.006 0.000 0.848 149 P CB 0.267 31.962 31.700 -0.008 0.000 0.787 150 E N -0.289 119.915 120.200 0.008 0.000 2.489 150 E HA -0.038 4.311 4.350 -0.000 0.000 0.193 150 E C 0.575 177.207 176.600 0.054 0.000 1.057 150 E CA 0.155 56.566 56.400 0.019 0.000 0.866 150 E CB -0.902 28.807 29.700 0.015 0.000 0.916 150 E HN 0.472 nan 8.360 nan 0.000 0.500 151 Q N 0.182 120.021 119.800 0.066 0.000 2.375 151 Q HA 0.470 4.810 4.340 -0.000 0.000 0.271 151 Q C -0.950 175.116 176.000 0.109 0.000 1.074 151 Q CA -0.815 55.078 55.803 0.150 0.000 0.808 151 Q CB 1.242 30.081 28.738 0.168 0.000 1.327 151 Q HN -0.069 nan 8.270 nan 0.000 0.441 152 N N 0.874 119.655 118.700 0.137 0.000 2.515 152 N HA 0.274 5.014 4.740 -0.000 0.000 0.279 152 N C -0.311 175.249 175.510 0.083 0.000 1.164 152 N CA -0.339 52.629 53.050 -0.135 0.000 0.982 152 N CB 1.236 39.225 38.487 -0.830 0.000 1.170 152 N HN 0.763 nan 8.380 nan 0.000 0.474 153 T N -1.223 113.317 114.554 -0.023 0.000 2.788 153 T HA 0.029 4.379 4.350 -0.000 0.000 0.287 153 T C 1.352 176.138 174.700 0.143 0.000 1.007 153 T CA -0.744 61.395 62.100 0.065 0.000 1.005 153 T CB 0.552 69.413 68.868 -0.012 0.000 1.012 153 T HN 0.631 nan 8.240 nan 0.000 0.530 154 N N 1.072 119.843 118.700 0.117 0.000 2.094 154 N HA -0.159 4.581 4.740 -0.000 0.000 0.191 154 N C 1.728 177.204 175.510 -0.057 0.000 1.023 154 N CA 1.580 54.664 53.050 0.058 0.000 0.857 154 N CB -1.432 37.019 38.487 -0.059 0.000 1.013 154 N HN 0.436 nan 8.380 nan 0.000 0.426 155 V N 1.614 121.468 119.914 -0.100 0.000 2.255 155 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 155 V C 2.763 178.769 176.094 -0.145 0.000 1.051 155 V CA 2.048 64.262 62.300 -0.143 0.000 1.018 155 V CB -0.862 30.886 31.823 -0.125 0.000 0.641 155 V HN 0.342 nan 8.190 nan 0.000 0.445 156 Q N -1.601 118.097 119.800 -0.170 0.000 2.152 156 Q HA -0.274 4.066 4.340 -0.000 0.000 0.206 156 Q C 2.098 177.913 176.000 -0.309 0.000 0.985 156 Q CA 2.356 57.995 55.803 -0.273 0.000 0.863 156 Q CB -0.270 28.241 28.738 -0.378 0.000 0.904 156 Q HN 0.771 nan 8.270 nan 0.000 0.422 157 W N 0.437 121.653 121.300 -0.140 0.000 2.418 157 W HA -0.057 4.603 4.660 -0.000 0.000 0.292 157 W C 1.848 178.237 176.519 -0.217 0.000 1.213 157 W CA 0.322 57.576 57.345 -0.152 0.000 1.283 157 W CB -0.041 29.345 29.460 -0.123 0.000 1.119 157 W HN 0.093 nan 8.180 nan 0.000 0.542 158 L N -0.017 121.178 121.223 -0.047 0.000 2.093 158 L HA -0.238 4.101 4.340 -0.000 0.000 0.208 158 L C 2.400 179.184 176.870 -0.144 0.000 1.085 158 L CA 1.351 56.094 54.840 -0.161 0.000 0.755 158 L CB -0.883 41.017 42.059 -0.265 0.000 0.904 158 L HN 0.125 nan 8.230 nan 0.000 0.435 159 Q N -0.256 119.462 119.800 -0.138 0.000 2.049 159 Q HA -0.235 4.105 4.340 -0.000 0.000 0.198 159 Q C 2.079 178.005 176.000 -0.123 0.000 0.971 159 Q CA 1.364 57.090 55.803 -0.129 0.000 0.833 159 Q CB -0.122 28.537 28.738 -0.132 0.000 0.896 159 Q HN 0.454 nan 8.270 nan 0.000 0.434 160 E N 0.936 121.053 120.200 -0.138 0.000 2.097 160 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 160 E C 1.321 177.867 176.600 -0.090 0.000 1.000 160 E CA 1.028 57.353 56.400 -0.125 0.000 0.804 160 E CB 0.276 29.866 29.700 -0.183 0.000 0.740 160 E HN 0.018 nan 8.360 nan 0.000 0.454 161 K N 0.403 120.728 120.400 -0.125 0.000 2.404 161 K HA -0.003 4.316 4.320 -0.000 0.000 0.194 161 K C 0.431 176.915 176.600 -0.193 0.000 1.023 161 K CA 0.313 56.461 56.287 -0.231 0.000 1.094 161 K CB -0.037 32.101 32.500 -0.604 0.000 0.841 161 K HN 0.142 nan 8.250 nan 0.000 0.523 162 N N 1.232 119.849 118.700 -0.138 0.000 2.738 162 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 162 N C -0.877 174.570 175.510 -0.104 0.000 1.047 162 N CA 0.360 53.349 53.050 -0.102 0.000 0.707 162 N CB -1.523 36.926 38.487 -0.064 0.000 0.937 162 N HN 0.223 nan 8.380 nan 0.000 0.545 163 M N 0.380 119.898 119.600 -0.137 0.000 2.238 163 M HA 0.081 4.561 4.480 -0.000 0.000 0.350 163 M C 1.501 177.748 176.300 -0.089 0.000 1.321 163 M CA 0.026 55.259 55.300 -0.110 0.000 1.097 163 M CB 0.686 33.218 32.600 -0.113 0.000 1.713 163 M HN 0.062 nan 8.290 nan 0.000 0.455 164 R N 2.760 123.215 120.500 -0.075 0.000 2.265 164 R HA 0.424 4.763 4.340 -0.000 0.000 0.194 164 R C 0.052 176.290 176.300 -0.104 0.000 0.931 164 R CA 0.573 56.629 56.100 -0.072 0.000 1.032 164 R CB -0.038 30.236 30.300 -0.043 0.000 0.980 164 R HN 0.605 nan 8.270 nan 0.000 0.497 165 I N -0.061 120.418 120.570 -0.151 0.000 2.686 165 I HA 0.326 4.496 4.170 -0.000 0.000 0.295 165 I C -1.402 174.530 176.117 -0.308 0.000 1.114 165 I CA -1.094 60.037 61.300 -0.281 0.000 1.038 165 I CB 2.696 40.461 38.000 -0.392 0.000 1.238 165 I HN -0.239 nan 8.210 nan 0.000 0.420 166 F N 5.808 125.424 119.950 -0.557 0.000 2.557 166 F HA 0.556 5.083 4.527 -0.000 0.000 0.316 166 F C -1.487 173.981 175.800 -0.554 0.000 1.141 166 F CA -0.704 57.007 58.000 -0.482 0.000 0.922 166 F CB 1.239 40.083 39.000 -0.259 0.000 1.194 166 F HN 0.185 nan 8.300 nan 0.000 0.443 167 Y N 3.654 123.345 120.300 -1.016 0.000 2.330 167 Y HA 0.730 5.280 4.550 -0.000 0.000 0.336 167 Y C 0.593 176.063 175.900 -0.716 0.000 1.036 167 Y CA -0.695 56.982 58.100 -0.705 0.000 1.125 167 Y CB 1.868 39.937 38.460 -0.652 0.000 1.194 167 Y HN 0.776 nan 8.280 nan 0.000 0.469 168 G N 1.094 109.783 108.800 -0.185 0.000 2.646 168 G HA2 0.264 4.224 3.960 -0.000 0.000 0.291 168 G HA3 0.264 4.224 3.960 -0.000 0.000 0.291 168 G C -0.789 174.139 174.900 0.047 0.000 1.445 168 G CA -0.735 44.320 45.100 -0.074 0.000 0.814 168 G HN 0.550 nan 8.290 nan 0.000 0.495 169 D N -1.174 119.280 120.400 0.089 0.000 2.423 169 D HA 0.111 4.751 4.640 -0.000 0.000 0.208 169 D C 0.676 177.035 176.300 0.100 0.000 1.068 169 D CA 0.195 54.254 54.000 0.099 0.000 0.860 169 D CB 0.589 41.458 40.800 0.115 0.000 0.992 169 D HN 0.187 nan 8.370 nan 0.000 0.504 170 S N 0.812 116.586 115.700 0.124 0.000 2.654 170 S HA 0.166 4.635 4.470 -0.000 0.000 0.283 170 S C 0.430 175.120 174.600 0.149 0.000 1.180 170 S CA -0.636 57.639 58.200 0.126 0.000 1.021 170 S CB 2.100 65.398 63.200 0.163 0.000 1.018 170 S HN -0.048 nan 8.310 nan 0.000 0.532 171 D N 2.004 122.508 120.400 0.172 0.000 2.144 171 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 171 D C 1.683 178.051 176.300 0.112 0.000 0.984 171 D CA 1.424 55.587 54.000 0.272 0.000 0.834 171 D CB -0.477 40.550 40.800 0.377 0.000 0.955 171 D HN 0.712 nan 8.370 nan 0.000 0.465 172 N N 0.693 119.455 118.700 0.102 0.000 2.309 172 N HA -0.148 4.591 4.740 -0.000 0.000 0.182 172 N C 1.019 176.561 175.510 0.053 0.000 1.018 172 N CA 1.122 54.202 53.050 0.050 0.000 0.876 172 N CB -0.209 38.324 38.487 0.076 0.000 0.972 172 N HN 0.040 nan 8.380 nan 0.000 0.434 173 D N 0.450 120.934 120.400 0.139 0.000 2.117 173 D HA -0.067 4.573 4.640 -0.000 0.000 0.198 173 D C 1.795 178.212 176.300 0.195 0.000 0.982 173 D CA 0.777 54.941 54.000 0.274 0.000 0.828 173 D CB 0.007 41.000 40.800 0.322 0.000 0.967 173 D HN 0.290 nan 8.370 nan 0.000 0.464 174 I N 1.371 121.978 120.570 0.063 0.000 2.333 174 I HA -0.157 4.012 4.170 -0.000 0.000 0.246 174 I C 2.683 178.673 176.117 -0.211 0.000 1.106 174 I CA 1.143 62.419 61.300 -0.040 0.000 1.411 174 I CB -1.625 36.369 38.000 -0.011 0.000 1.082 174 I HN 0.064 nan 8.210 nan 0.000 0.420 175 T N -0.003 114.338 114.554 -0.356 0.000 2.788 175 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 175 T C 2.078 176.644 174.700 -0.223 0.000 1.044 175 T CA 1.238 63.096 62.100 -0.404 0.000 1.139 175 T CB -0.556 68.064 68.868 -0.412 0.000 0.867 175 T HN 0.255 nan 8.240 nan 0.000 0.454 176 A N 2.049 124.771 122.820 -0.163 0.000 1.908 176 A HA 0.261 4.581 4.320 -0.000 0.000 0.218 176 A C 2.864 180.340 177.584 -0.180 0.000 1.181 176 A CA 2.072 54.008 52.037 -0.167 0.000 0.627 176 A CB -1.466 17.415 19.000 -0.198 0.000 0.818 176 A HN 0.797 nan 8.150 nan 0.000 0.445 177 A N 0.712 123.443 122.820 -0.149 0.000 1.902 177 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 177 A C 2.240 179.753 177.584 -0.118 0.000 1.181 177 A CA 1.883 53.849 52.037 -0.118 0.000 0.623 177 A CB -0.543 18.440 19.000 -0.029 0.000 0.818 177 A HN 0.742 nan 8.150 nan 0.000 0.443 178 R N -0.558 119.863 120.500 -0.132 0.000 2.092 178 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 178 R C 0.905 177.139 176.300 -0.110 0.000 1.119 178 R CA 1.675 57.703 56.100 -0.119 0.000 0.970 178 R CB -0.723 29.490 30.300 -0.145 0.000 0.864 178 R HN 0.256 nan 8.270 nan 0.000 0.440 179 D N 0.458 120.783 120.400 -0.124 0.000 2.309 179 D HA -0.078 4.562 4.640 -0.000 0.000 0.212 179 D C 0.973 177.212 176.300 -0.100 0.000 0.968 179 D CA 0.862 54.798 54.000 -0.106 0.000 0.882 179 D CB -0.029 40.705 40.800 -0.110 0.000 0.918 179 D HN 0.342 nan 8.370 nan 0.000 0.503 180 C N -0.627 118.607 119.300 -0.110 0.000 2.906 180 C HA 0.410 4.870 4.460 -0.000 0.000 0.274 180 C C 1.747 176.684 174.990 -0.089 0.000 1.257 180 C CA 0.117 59.072 59.018 -0.106 0.000 1.695 180 C CB -0.431 27.231 27.740 -0.130 0.000 1.958 180 C HN 0.486 nan 8.230 nan 0.000 0.619 181 G N 2.044 110.795 108.800 -0.081 0.000 2.153 181 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.252 181 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.252 181 G C 0.025 174.886 174.900 -0.066 0.000 0.994 181 G CA 0.804 45.865 45.100 -0.066 0.000 0.698 181 G HN 0.737 nan 8.290 nan 0.000 0.521 182 I N -3.678 116.845 120.570 -0.078 0.000 3.205 182 I HA 0.803 4.973 4.170 -0.000 0.000 0.310 182 I C 0.559 176.628 176.117 -0.080 0.000 1.089 182 I CA -1.863 59.390 61.300 -0.078 0.000 1.023 182 I CB 1.190 39.137 38.000 -0.089 0.000 1.269 182 I HN -0.010 nan 8.210 nan 0.000 0.512 183 R N 1.241 121.685 120.500 -0.093 0.000 2.248 183 R HA 0.446 4.786 4.340 -0.000 0.000 0.328 183 R C -0.334 175.877 176.300 -0.148 0.000 1.067 183 R CA -0.166 55.867 56.100 -0.110 0.000 0.924 183 R CB 0.596 30.826 30.300 -0.117 0.000 1.013 183 R HN 0.977 nan 8.270 nan 0.000 0.454 184 G N 5.599 114.331 108.800 -0.113 0.000 2.335 184 G HA2 0.462 4.422 3.960 -0.000 0.000 0.314 184 G HA3 0.462 4.422 3.960 -0.000 0.000 0.314 184 G C -0.445 174.377 174.900 -0.130 0.000 1.129 184 G CA -0.622 44.417 45.100 -0.103 0.000 0.912 184 G HN 0.564 nan 8.290 nan 0.000 0.443 185 I N 1.771 122.222 120.570 -0.198 0.000 2.406 185 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 185 I C 0.176 176.289 176.117 -0.007 0.000 0.999 185 I CA -1.009 60.226 61.300 -0.109 0.000 1.124 185 I CB 2.177 40.112 38.000 -0.109 0.000 1.289 185 I HN 0.382 nan 8.210 nan 0.000 0.441 186 R N 6.288 126.798 120.500 0.016 0.000 2.357 186 R HA 0.507 4.847 4.340 -0.000 0.000 0.296 186 R C -1.003 175.347 176.300 0.083 0.000 1.052 186 R CA -0.177 55.950 56.100 0.044 0.000 0.988 186 R CB 0.656 30.968 30.300 0.021 0.000 1.025 186 R HN 0.446 nan 8.270 nan 0.000 0.469 187 I N 5.790 126.415 120.570 0.092 0.000 2.412 187 I HA 0.244 4.413 4.170 -0.000 0.000 0.296 187 I C -0.043 176.139 176.117 0.107 0.000 0.987 187 I CA -0.820 60.542 61.300 0.103 0.000 1.180 187 I CB 1.554 39.615 38.000 0.101 0.000 1.340 187 I HN 0.623 nan 8.210 nan 0.000 0.455 188 L N 5.635 126.932 121.223 0.124 0.000 2.416 188 L HA 0.281 4.621 4.340 -0.000 0.000 0.272 188 L C 0.858 177.804 176.870 0.126 0.000 1.161 188 L CA -0.189 54.730 54.840 0.132 0.000 0.845 188 L CB 0.288 42.446 42.059 0.165 0.000 1.119 188 L HN 0.517 nan 8.230 nan 0.000 0.464 189 R N 2.971 123.543 120.500 0.120 0.000 2.340 189 R HA 0.471 4.810 4.340 -0.000 0.000 0.300 189 R C -0.172 176.219 176.300 0.152 0.000 1.069 189 R CA -0.523 55.661 56.100 0.140 0.000 0.984 189 R CB 1.006 31.368 30.300 0.104 0.000 1.003 189 R HN 0.741 nan 8.270 nan 0.000 0.459 190 A N 3.403 126.345 122.820 0.203 0.000 2.483 190 A HA 0.240 4.560 4.320 -0.000 0.000 0.238 190 A C 1.171 178.851 177.584 0.161 0.000 1.070 190 A CA 0.517 52.657 52.037 0.172 0.000 0.770 190 A CB 0.414 19.508 19.000 0.156 0.000 1.008 190 A HN 1.012 nan 8.150 nan 0.000 0.497 191 A N 1.805 124.686 122.820 0.102 0.000 2.067 191 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 191 A C 1.405 179.046 177.584 0.094 0.000 1.158 191 A CA 1.644 53.730 52.037 0.082 0.000 0.661 191 A CB -0.590 18.440 19.000 0.050 0.000 0.801 191 A HN 0.996 nan 8.150 nan 0.000 0.452 192 N N -0.415 118.355 118.700 0.116 0.000 2.268 192 N HA 0.069 4.808 4.740 -0.000 0.000 0.204 192 N C 0.317 176.017 175.510 0.317 0.000 1.124 192 N CA 0.543 53.680 53.050 0.145 0.000 0.838 192 N CB -0.535 37.993 38.487 0.068 0.000 0.994 192 N HN 0.162 nan 8.380 nan 0.000 0.489 193 S N 0.256 116.175 115.700 0.365 0.000 2.572 193 S HA 0.094 4.564 4.470 -0.000 0.000 0.279 193 S C 1.332 176.038 174.600 0.176 0.000 1.341 193 S CA 0.007 58.394 58.200 0.311 0.000 1.043 193 S CB 0.447 63.809 63.200 0.269 0.000 0.887 193 S HN 0.487 nan 8.310 nan 0.000 0.516 194 T N 2.155 116.789 114.554 0.133 0.000 3.129 194 T HA 0.066 4.416 4.350 -0.000 0.000 0.251 194 T C 0.362 175.213 174.700 0.251 0.000 1.117 194 T CA 0.131 62.341 62.100 0.183 0.000 1.034 194 T CB -0.300 68.713 68.868 0.241 0.000 0.968 194 T HN 0.602 nan 8.240 nan 0.000 0.526 195 Y N 3.013 123.341 120.300 0.047 0.000 2.650 195 Y HA 0.557 5.107 4.550 -0.000 0.000 0.343 195 Y C -0.038 175.897 175.900 0.059 0.000 1.078 195 Y CA -2.033 56.090 58.100 0.038 0.000 1.356 195 Y CB -0.449 37.992 38.460 -0.030 0.000 1.204 195 Y HN 0.134 nan 8.280 nan 0.000 0.508 196 K N 5.349 125.832 120.400 0.139 0.000 2.352 196 K HA 0.546 4.866 4.320 -0.000 0.000 0.240 196 K C -2.185 174.409 176.600 -0.011 0.000 1.017 196 K CA -1.950 54.338 56.287 0.001 0.000 0.851 196 K CB 1.148 33.684 32.500 0.059 0.000 1.261 196 K HN 0.427 nan 8.250 nan 0.000 0.451 197 P HA 0.157 nan 4.420 nan 0.000 0.274 197 P C -0.658 176.583 177.300 -0.098 0.000 1.246 197 P CA -0.402 62.674 63.100 -0.041 0.000 0.795 197 P CB 0.525 32.214 31.700 -0.018 0.000 1.006 198 L N 2.005 123.197 121.223 -0.051 0.000 2.453 198 L HA 0.217 4.557 4.340 -0.000 0.000 0.272 198 L C -1.371 175.467 176.870 -0.054 0.000 1.182 198 L CA -1.643 53.167 54.840 -0.050 0.000 0.858 198 L CB -0.217 41.844 42.059 0.003 0.000 1.120 198 L HN 0.385 nan 8.230 nan 0.000 0.474 199 P HA 0.085 nan 4.420 nan 0.000 0.276 199 P C -1.214 176.071 177.300 -0.026 0.000 1.261 199 P CA -0.639 62.436 63.100 -0.042 0.000 0.800 199 P CB 0.710 32.395 31.700 -0.026 0.000 1.066 200 Q N 0.163 119.936 119.800 -0.045 0.000 2.472 200 Q HA 0.382 4.721 4.340 -0.000 0.000 0.227 200 Q C -0.012 175.943 176.000 -0.076 0.000 1.156 200 Q CA -0.283 55.481 55.803 -0.064 0.000 0.924 200 Q CB 0.387 29.064 28.738 -0.103 0.000 1.354 200 Q HN 0.484 nan 8.270 nan 0.000 0.525 201 A N 0.907 123.697 122.820 -0.050 0.000 2.548 201 A HA 0.397 4.717 4.320 -0.000 0.000 0.247 201 A C 1.312 178.802 177.584 -0.157 0.000 1.067 201 A CA 0.966 52.959 52.037 -0.073 0.000 0.757 201 A CB -0.154 18.810 19.000 -0.060 0.000 0.996 201 A HN 0.944 nan 8.150 nan 0.000 0.504 202 G N 0.948 109.665 108.800 -0.139 0.000 2.175 202 G HA2 0.013 3.973 3.960 -0.000 0.000 0.244 202 G HA3 0.013 3.973 3.960 -0.000 0.000 0.244 202 G C 1.108 175.914 174.900 -0.158 0.000 0.982 202 G CA 0.830 45.831 45.100 -0.165 0.000 0.641 202 G HN 2.043 nan 8.290 nan 0.000 0.527 203 A N -0.680 121.999 122.820 -0.235 0.000 2.225 203 A HA 0.446 4.766 4.320 -0.000 0.000 0.215 203 A C 1.435 178.654 177.584 -0.609 0.000 1.164 203 A CA 1.778 53.556 52.037 -0.432 0.000 0.710 203 A CB -0.405 18.249 19.000 -0.576 0.000 0.780 203 A HN 0.786 nan 8.150 nan 0.000 0.473 204 F N -1.487 118.438 119.950 -0.041 0.000 2.683 204 F HA 0.400 4.927 4.527 -0.000 0.000 0.306 204 F C 1.604 177.385 175.800 -0.031 0.000 1.102 204 F CA -0.044 57.938 58.000 -0.030 0.000 1.244 204 F CB 0.188 39.173 39.000 -0.025 0.000 1.029 204 F HN 0.257 nan 8.300 nan 0.000 0.545 205 G N 0.798 109.634 108.800 0.059 0.000 2.153 205 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.252 205 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.252 205 G C 0.329 175.264 174.900 0.059 0.000 0.994 205 G CA 0.482 45.609 45.100 0.044 0.000 0.698 205 G HN 0.411 nan 8.290 nan 0.000 0.521 206 E N 0.870 121.101 120.200 0.052 0.000 2.345 206 E HA 0.403 4.752 4.350 -0.000 0.000 0.259 206 E C 0.084 176.630 176.600 -0.090 0.000 1.117 206 E CA -0.542 55.860 56.400 0.004 0.000 0.913 206 E CB 0.897 30.614 29.700 0.028 0.000 1.057 206 E HN 0.497 nan 8.360 nan 0.000 0.432 207 E N 0.184 120.277 120.200 -0.179 0.000 2.373 207 E HA 0.289 4.639 4.350 -0.000 0.000 0.267 207 E C -0.674 175.823 176.600 -0.171 0.000 1.032 207 E CA -0.383 55.826 56.400 -0.319 0.000 0.889 207 E CB 1.356 30.827 29.700 -0.381 0.000 0.984 207 E HN 0.249 nan 8.360 nan 0.000 0.425 208 V N 4.190 124.005 119.914 -0.165 0.000 2.531 208 V HA 0.271 4.391 4.120 -0.000 0.000 0.301 208 V C -0.040 176.157 176.094 0.172 0.000 1.034 208 V CA -0.721 61.535 62.300 -0.074 0.000 0.865 208 V CB 1.412 33.014 31.823 -0.369 0.000 0.995 208 V HN 0.582 nan 8.190 nan 0.000 0.424 209 I N 5.065 125.751 120.570 0.193 0.000 2.471 209 I HA 0.163 4.333 4.170 -0.000 0.000 0.286 209 I C 0.541 176.835 176.117 0.296 0.000 1.079 209 I CA -0.240 61.188 61.300 0.213 0.000 1.398 209 I CB 1.389 39.461 38.000 0.121 0.000 1.403 209 I HN 0.591 nan 8.210 nan 0.000 0.530 210 V N 4.696 124.753 119.914 0.239 0.000 2.843 210 V HA 0.098 4.218 4.120 -0.000 0.000 0.305 210 V C 0.853 176.920 176.094 -0.046 0.000 1.065 210 V CA -0.797 61.523 62.300 0.032 0.000 1.116 210 V CB 0.453 32.208 31.823 -0.113 0.000 0.968 210 V HN 0.989 nan 8.190 nan 0.000 0.487 211 N N 1.745 120.380 118.700 -0.108 0.000 2.710 211 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 211 N C 0.904 176.260 175.510 -0.256 0.000 1.059 211 N CA 1.352 54.326 53.050 -0.126 0.000 0.720 211 N CB -1.690 36.732 38.487 -0.110 0.000 0.983 211 N HN 1.274 nan 8.380 nan 0.000 0.544 212 S N -1.002 114.638 115.700 -0.101 0.000 2.660 212 S HA 0.023 4.493 4.470 -0.000 0.000 0.227 212 S C 1.341 175.908 174.600 -0.056 0.000 0.948 212 S CA -0.144 57.991 58.200 -0.108 0.000 0.948 212 S CB 0.313 63.520 63.200 0.011 0.000 0.779 212 S HN 0.443 nan 8.310 nan 0.000 0.487 213 E N 1.143 121.326 120.200 -0.028 0.000 2.435 213 E HA -0.008 4.342 4.350 -0.000 0.000 0.195 213 E C 0.312 176.992 176.600 0.133 0.000 1.029 213 E CA 0.133 56.588 56.400 0.090 0.000 0.865 213 E CB -0.452 29.335 29.700 0.146 0.000 0.833 213 E HN 0.864 nan 8.360 nan 0.000 0.510 214 Y N 0.000 120.317 120.300 0.028 0.000 2.660 214 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 214 Y CA 0.000 58.103 58.100 0.006 0.000 1.940 214 Y CB 0.000 38.441 38.460 -0.033 0.000 1.050 214 Y HN 0.000 nan 8.280 nan 0.000 0.758