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 1i6s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE AMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.744 176.300 -0.926 0.000 1.140 1 M CA 0.000 54.786 55.300 -0.857 0.000 0.988 1 M CB 0.000 31.768 32.600 -1.387 0.000 1.302 2 N N 2.184 120.416 118.700 -0.779 0.000 3.039 2 N HA 0.481 5.220 4.740 -0.001 0.000 0.257 2 N C -0.121 175.183 175.510 -0.343 0.000 1.497 2 N CA -0.699 52.104 53.050 -0.411 0.000 0.861 2 N CB 0.321 38.746 38.487 -0.104 0.000 1.479 2 N HN 0.620 nan 8.380 nan 0.000 0.547 3 I N -0.293 120.192 120.570 -0.142 0.000 2.264 3 I HA -0.049 4.120 4.170 -0.001 0.000 0.248 3 I C 1.095 177.027 176.117 -0.308 0.000 1.111 3 I CA 1.476 62.643 61.300 -0.221 0.000 1.382 3 I CB -0.512 37.318 38.000 -0.283 0.000 1.060 3 I HN 0.598 nan 8.210 nan 0.000 0.418 4 F N 0.930 120.786 119.950 -0.157 0.000 2.113 4 F HA -0.150 4.377 4.527 -0.000 0.000 0.297 4 F C 2.505 178.340 175.800 0.059 0.000 1.103 4 F CA 1.790 59.744 58.000 -0.078 0.000 1.248 4 F CB -0.856 38.064 39.000 -0.133 0.000 0.999 4 F HN 0.109 nan 8.300 nan 0.000 0.475 5 E N -0.074 120.179 120.200 0.089 0.000 2.106 5 E HA -0.241 4.109 4.350 -0.001 0.000 0.192 5 E C 2.201 178.745 176.600 -0.094 0.000 0.984 5 E CA 1.236 57.627 56.400 -0.016 0.000 0.806 5 E CB -0.317 29.296 29.700 -0.145 0.000 0.750 5 E HN 0.436 nan 8.360 nan 0.000 0.458 6 M N 0.808 120.262 119.600 -0.243 0.000 2.086 6 M HA -0.188 4.291 4.480 -0.001 0.000 0.261 6 M C 2.061 178.293 176.300 -0.113 0.000 1.067 6 M CA 1.591 56.681 55.300 -0.350 0.000 1.116 6 M CB 0.006 32.324 32.600 -0.471 0.000 1.348 6 M HN 0.112 nan 8.290 nan 0.000 0.407 7 L N -0.420 120.753 121.223 -0.085 0.000 2.217 7 L HA -0.142 4.198 4.340 -0.001 0.000 0.211 7 L C 2.586 179.427 176.870 -0.048 0.000 1.107 7 L CA 0.885 55.677 54.840 -0.080 0.000 0.783 7 L CB -0.580 41.319 42.059 -0.267 0.000 0.919 7 L HN 0.355 nan 8.230 nan 0.000 0.442 8 R N 0.844 121.349 120.500 0.010 0.000 2.120 8 R HA -0.136 4.204 4.340 -0.001 0.000 0.234 8 R C 2.062 178.349 176.300 -0.022 0.000 1.123 8 R CA 1.431 57.486 56.100 -0.076 0.000 0.975 8 R CB -0.283 30.016 30.300 -0.002 0.000 0.866 8 R HN 0.268 nan 8.270 nan 0.000 0.446 9 I N 0.407 121.001 120.570 0.041 0.000 2.286 9 I HA -0.206 3.963 4.170 -0.001 0.000 0.245 9 I C 1.383 177.556 176.117 0.094 0.000 1.104 9 I CA 1.297 62.649 61.300 0.087 0.000 1.397 9 I CB -0.195 37.919 38.000 0.190 0.000 1.072 9 I HN 0.179 nan 8.210 nan 0.000 0.417 10 D N 0.360 120.839 120.400 0.132 0.000 2.183 10 D HA -0.119 4.520 4.640 -0.001 0.000 0.203 10 D C 2.062 178.415 176.300 0.089 0.000 0.969 10 D CA 1.018 55.097 54.000 0.131 0.000 0.842 10 D CB -0.001 40.913 40.800 0.190 0.000 0.957 10 D HN 0.331 nan 8.370 nan 0.000 0.484 11 E N -0.074 120.158 120.200 0.054 0.000 2.307 11 E HA 0.223 4.572 4.350 -0.001 0.000 0.195 11 E C 1.325 177.936 176.600 0.018 0.000 0.975 11 E CA 0.508 56.951 56.400 0.073 0.000 0.878 11 E CB 0.854 30.607 29.700 0.089 0.000 0.845 11 E HN 0.184 nan 8.360 nan 0.000 0.488 12 G N 1.551 110.331 108.800 -0.032 0.000 2.725 12 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.220 12 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.220 12 G C -1.018 173.835 174.900 -0.079 0.000 1.357 12 G CA -0.161 44.901 45.100 -0.062 0.000 0.866 12 G HN 0.171 nan 8.290 nan 0.000 0.548 13 L N -0.001 121.175 121.223 -0.079 0.000 2.439 13 L HA 0.868 5.208 4.340 -0.001 0.000 0.270 13 L C -0.093 176.749 176.870 -0.047 0.000 0.972 13 L CA -0.673 54.135 54.840 -0.054 0.000 0.836 13 L CB 1.606 43.633 42.059 -0.053 0.000 1.255 13 L HN 0.784 nan 8.230 nan 0.000 0.404 14 R N 5.574 126.081 120.500 0.012 0.000 2.575 14 R HA 0.477 4.816 4.340 -0.001 0.000 0.293 14 R C -0.046 176.334 176.300 0.134 0.000 0.983 14 R CA -0.713 55.403 56.100 0.027 0.000 0.887 14 R CB 1.990 32.217 30.300 -0.120 0.000 1.184 14 R HN 0.730 nan 8.270 nan 0.000 0.445 15 L N 1.275 122.553 121.223 0.090 0.000 2.567 15 L HA 0.156 4.496 4.340 -0.001 0.000 0.225 15 L C 0.466 177.395 176.870 0.098 0.000 1.119 15 L CA 0.447 55.338 54.840 0.085 0.000 0.871 15 L CB -0.073 42.014 42.059 0.048 0.000 1.036 15 L HN 0.355 nan 8.230 nan 0.000 0.459 16 K N 0.805 121.286 120.400 0.135 0.000 2.259 16 K HA 0.431 4.751 4.320 -0.001 0.000 0.249 16 K C -0.251 176.477 176.600 0.213 0.000 0.942 16 K CA -0.567 55.800 56.287 0.132 0.000 0.816 16 K CB 1.398 33.959 32.500 0.101 0.000 1.155 16 K HN -0.117 nan 8.250 nan 0.000 0.428 17 I N 4.683 125.337 120.570 0.140 0.000 2.948 17 I HA -0.033 4.137 4.170 -0.001 0.000 0.303 17 I C -0.149 176.119 176.117 0.251 0.000 1.224 17 I CA 0.647 62.022 61.300 0.124 0.000 1.442 17 I CB -0.150 37.865 38.000 0.025 0.000 1.328 17 I HN 0.718 nan 8.210 nan 0.000 0.578 18 Y N 3.697 124.109 120.300 0.188 0.000 2.670 18 Y HA 0.582 5.131 4.550 -0.001 0.000 0.334 18 Y C -1.372 174.628 175.900 0.166 0.000 1.185 18 Y CA -1.572 56.626 58.100 0.162 0.000 1.053 18 Y CB 0.948 39.463 38.460 0.092 0.000 1.298 18 Y HN 0.261 nan 8.280 nan 0.000 0.459 19 K N 2.471 123.005 120.400 0.224 0.000 2.185 19 K HA 0.218 4.537 4.320 -0.001 0.000 0.269 19 K C -0.859 175.827 176.600 0.144 0.000 0.987 19 K CA -0.744 55.542 56.287 -0.002 0.000 0.865 19 K CB 1.303 33.735 32.500 -0.115 0.000 1.090 19 K HN 0.883 nan 8.250 nan 0.000 0.450 20 D N 0.616 121.034 120.400 0.030 0.000 2.398 20 D HA -0.085 4.554 4.640 -0.001 0.000 0.264 20 D C 1.160 177.482 176.300 0.036 0.000 1.263 20 D CA -0.188 53.892 54.000 0.134 0.000 1.037 20 D CB 0.086 40.958 40.800 0.120 0.000 1.101 20 D HN 0.511 nan 8.370 nan 0.000 0.551 21 T N -2.054 112.529 114.554 0.049 0.000 2.897 21 T HA -0.155 4.195 4.350 -0.001 0.000 0.271 21 T C 0.966 175.616 174.700 -0.084 0.000 1.084 21 T CA 1.167 63.265 62.100 -0.003 0.000 1.123 21 T CB -0.288 68.592 68.868 0.020 0.000 0.865 21 T HN 0.415 nan 8.240 nan 0.000 0.496 22 E N 0.260 120.356 120.200 -0.173 0.000 2.474 22 E HA 0.237 4.587 4.350 -0.001 0.000 0.195 22 E C 1.514 177.739 176.600 -0.625 0.000 1.039 22 E CA 0.509 56.674 56.400 -0.392 0.000 0.881 22 E CB 0.203 29.605 29.700 -0.498 0.000 0.970 22 E HN 0.691 nan 8.360 nan 0.000 0.486 23 G N 1.508 110.053 108.800 -0.426 0.000 2.137 23 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.237 23 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.237 23 G C -0.351 174.278 174.900 -0.451 0.000 1.002 23 G CA -0.013 44.856 45.100 -0.384 0.000 0.702 23 G HN 0.137 nan 8.290 nan 0.000 0.515 24 Y N -0.732 119.460 120.300 -0.180 0.000 2.352 24 Y HA 0.627 5.176 4.550 -0.001 0.000 0.326 24 Y C 0.681 176.442 175.900 -0.232 0.000 1.166 24 Y CA -1.979 55.997 58.100 -0.206 0.000 1.182 24 Y CB 0.562 38.962 38.460 -0.101 0.000 1.216 24 Y HN 0.157 nan 8.280 nan 0.000 0.474 25 Y N 1.576 121.929 120.300 0.089 0.000 2.569 25 Y HA 0.249 4.798 4.550 -0.001 0.000 0.332 25 Y C 0.580 176.392 175.900 -0.146 0.000 1.120 25 Y CA 0.078 58.147 58.100 -0.052 0.000 1.416 25 Y CB 0.069 38.518 38.460 -0.018 0.000 1.210 25 Y HN 0.538 nan 8.280 nan 0.000 0.528 26 T N 4.591 119.035 114.554 -0.184 0.000 2.865 26 T HA 0.736 5.085 4.350 -0.001 0.000 0.294 26 T C -1.189 173.208 174.700 -0.504 0.000 1.119 26 T CA -0.728 61.147 62.100 -0.376 0.000 1.007 26 T CB 2.157 70.659 68.868 -0.609 0.000 1.225 26 T HN 0.507 nan 8.240 nan 0.000 0.515 27 I N -0.778 119.680 120.570 -0.187 0.000 3.149 27 I HA 0.552 4.722 4.170 -0.001 0.000 0.310 27 I C 0.577 176.847 176.117 0.255 0.000 1.343 27 I CA 0.302 61.650 61.300 0.079 0.000 0.955 27 I CB 1.544 39.602 38.000 0.097 0.000 1.309 27 I HN 0.909 nan 8.210 nan 0.000 0.478 28 G N 4.030 112.994 108.800 0.274 0.000 2.561 28 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.289 28 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.289 28 G C -0.103 174.901 174.900 0.174 0.000 1.169 28 G CA 0.461 45.671 45.100 0.184 0.000 0.980 28 G HN 0.739 nan 8.290 nan 0.000 0.550 29 I N 2.649 123.275 120.570 0.093 0.000 2.448 29 I HA 0.491 4.661 4.170 -0.001 0.000 0.284 29 I C 1.341 177.568 176.117 0.184 0.000 1.135 29 I CA 0.848 62.125 61.300 -0.038 0.000 1.207 29 I CB 0.330 37.987 38.000 -0.571 0.000 1.548 29 I HN 1.790 nan 8.210 nan 0.000 0.543 30 G N 2.568 111.543 108.800 0.291 0.000 2.176 30 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.252 30 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.252 30 G C 0.134 175.166 174.900 0.219 0.000 1.024 30 G CA -0.047 45.253 45.100 0.333 0.000 0.755 30 G HN 0.717 nan 8.290 nan 0.000 0.507 31 H N -0.298 118.843 119.070 0.118 0.000 2.911 31 H HA 0.541 5.097 4.556 -0.001 0.000 0.273 31 H C 0.636 175.952 175.328 -0.019 0.000 1.157 31 H CA -0.844 55.226 56.048 0.038 0.000 1.402 31 H CB 0.412 30.219 29.762 0.074 0.000 1.463 31 H HN 0.346 nan 8.280 nan 0.000 0.475 32 L N 5.659 126.613 121.223 -0.448 0.000 2.462 32 L HA 0.059 4.398 4.340 -0.001 0.000 0.272 32 L C -0.124 176.543 176.870 -0.338 0.000 1.166 32 L CA 0.500 55.156 54.840 -0.307 0.000 0.880 32 L CB 0.272 42.179 42.059 -0.252 0.000 1.142 32 L HN 0.858 nan 8.230 nan 0.000 0.473 33 L N 3.038 124.189 121.223 -0.121 0.000 2.200 33 L HA 0.251 4.590 4.340 -0.001 0.000 0.200 33 L C 0.802 177.644 176.870 -0.047 0.000 1.072 33 L CA 0.716 55.531 54.840 -0.042 0.000 0.787 33 L CB -0.049 42.031 42.059 0.035 0.000 0.957 33 L HN 0.784 nan 8.230 nan 0.000 0.459 34 T N -1.929 112.613 114.554 -0.020 0.000 2.886 34 T HA 0.216 4.566 4.350 -0.001 0.000 0.330 34 T C -0.446 174.216 174.700 -0.064 0.000 1.488 34 T CA -0.622 61.456 62.100 -0.037 0.000 1.054 34 T CB 1.635 70.519 68.868 0.026 0.000 1.348 34 T HN -0.050 nan 8.240 nan 0.000 0.489 35 K N 1.064 121.344 120.400 -0.200 0.000 2.404 35 K HA 0.243 4.562 4.320 -0.001 0.000 0.194 35 K C 0.845 177.451 176.600 0.010 0.000 1.023 35 K CA -0.056 56.016 56.287 -0.358 0.000 1.094 35 K CB 0.413 32.522 32.500 -0.652 0.000 0.841 35 K HN 0.459 nan 8.250 nan 0.000 0.523 36 S N 1.276 117.011 115.700 0.058 0.000 2.576 36 S HA 0.145 4.614 4.470 -0.001 0.000 0.276 36 S C -1.938 172.787 174.600 0.208 0.000 1.339 36 S CA -1.367 56.897 58.200 0.108 0.000 1.039 36 S CB 0.745 63.989 63.200 0.074 0.000 0.902 36 S HN -0.092 nan 8.310 nan 0.000 0.516 37 P HA 0.133 nan 4.420 nan 0.000 0.245 37 P C -0.074 177.404 177.300 0.297 0.000 1.212 37 P CA 0.189 63.406 63.100 0.195 0.000 0.774 37 P CB 0.075 31.840 31.700 0.108 0.000 0.999 38 S N 0.372 116.208 115.700 0.227 0.000 2.465 38 S HA 0.186 4.655 4.470 -0.001 0.000 0.279 38 S C 1.036 175.653 174.600 0.029 0.000 1.201 38 S CA -0.636 57.645 58.200 0.135 0.000 1.053 38 S CB 0.097 63.331 63.200 0.057 0.000 0.953 38 S HN -0.107 nan 8.310 nan 0.000 0.488 39 L N 6.149 127.321 121.223 -0.086 0.000 2.201 39 L HA 0.040 4.380 4.340 -0.001 0.000 0.212 39 L C 1.785 178.487 176.870 -0.280 0.000 1.105 39 L CA 1.691 56.266 54.840 -0.442 0.000 0.775 39 L CB -0.482 41.414 42.059 -0.271 0.000 0.913 39 L HN 0.659 nan 8.230 nan 0.000 0.440 40 N N 0.178 118.801 118.700 -0.129 0.000 2.171 40 N HA -0.089 4.650 4.740 -0.001 0.000 0.184 40 N C 1.879 177.340 175.510 -0.081 0.000 1.021 40 N CA 1.371 54.368 53.050 -0.088 0.000 0.854 40 N CB -0.363 38.098 38.487 -0.044 0.000 0.994 40 N HN 0.478 nan 8.380 nan 0.000 0.426 41 A N 1.435 124.219 122.820 -0.060 0.000 1.917 41 A HA -0.079 4.241 4.320 -0.001 0.000 0.219 41 A C 2.402 179.948 177.584 -0.062 0.000 1.182 41 A CA 2.137 54.152 52.037 -0.037 0.000 0.633 41 A CB -0.780 18.221 19.000 0.001 0.000 0.819 41 A HN 0.346 nan 8.150 nan 0.000 0.448 42 A N -0.731 122.008 122.820 -0.134 0.000 1.898 42 A HA -0.101 4.219 4.320 -0.001 0.000 0.216 42 A C 2.106 179.614 177.584 -0.127 0.000 1.181 42 A CA 1.817 53.761 52.037 -0.155 0.000 0.620 42 A CB -0.390 18.380 19.000 -0.383 0.000 0.819 42 A HN 0.508 nan 8.150 nan 0.000 0.442 43 K N -0.345 119.965 120.400 -0.151 0.000 2.147 43 K HA -0.113 4.207 4.320 -0.001 0.000 0.205 43 K C 2.440 179.008 176.600 -0.054 0.000 1.049 43 K CA 1.347 57.576 56.287 -0.097 0.000 0.936 43 K CB -0.140 32.303 32.500 -0.095 0.000 0.722 43 K HN 0.484 nan 8.250 nan 0.000 0.446 44 S N 0.632 116.303 115.700 -0.049 0.000 2.355 44 S HA -0.137 4.332 4.470 -0.001 0.000 0.222 44 S C 1.755 176.346 174.600 -0.016 0.000 1.031 44 S CA 1.091 59.274 58.200 -0.028 0.000 0.993 44 S CB -0.126 63.060 63.200 -0.025 0.000 0.859 44 S HN 0.199 nan 8.310 nan 0.000 0.453 45 E N 0.991 121.182 120.200 -0.015 0.000 2.085 45 E HA -0.125 4.225 4.350 -0.001 0.000 0.194 45 E C 2.077 178.687 176.600 0.017 0.000 0.994 45 E CA 0.949 57.352 56.400 0.004 0.000 0.801 45 E CB -0.700 29.004 29.700 0.007 0.000 0.743 45 E HN 0.487 nan 8.360 nan 0.000 0.453 46 L N 1.838 123.064 121.223 0.005 0.000 2.017 46 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 46 L C 1.531 178.403 176.870 0.002 0.000 1.073 46 L CA 1.969 56.816 54.840 0.012 0.000 0.745 46 L CB -0.581 41.476 42.059 -0.003 0.000 0.894 46 L HN -0.086 nan 8.230 nan 0.000 0.432 47 D N -0.316 120.080 120.400 -0.006 0.000 2.144 47 D HA -0.226 4.413 4.640 -0.001 0.000 0.199 47 D C 2.129 178.426 176.300 -0.004 0.000 0.984 47 D CA 1.553 55.549 54.000 -0.007 0.000 0.834 47 D CB -0.090 40.704 40.800 -0.010 0.000 0.955 47 D HN 0.508 nan 8.370 nan 0.000 0.465 48 K N 0.706 121.105 120.400 -0.001 0.000 2.155 48 K HA 0.009 4.329 4.320 -0.001 0.000 0.203 48 K C 1.912 178.514 176.600 0.004 0.000 1.052 48 K CA 1.222 57.510 56.287 0.002 0.000 0.948 48 K CB 0.012 32.515 32.500 0.004 0.000 0.728 48 K HN 0.001 nan 8.250 nan 0.000 0.448 49 A N 1.061 123.886 122.820 0.008 0.000 1.929 49 A HA -0.009 4.311 4.320 -0.001 0.000 0.216 49 A C 1.966 179.535 177.584 -0.025 0.000 1.176 49 A CA 0.948 52.983 52.037 -0.002 0.000 0.628 49 A CB -0.230 18.773 19.000 0.005 0.000 0.816 49 A HN 0.321 nan 8.150 nan 0.000 0.444 50 I N -1.323 119.235 120.570 -0.020 0.000 2.852 50 I HA 0.115 4.284 4.170 -0.001 0.000 0.264 50 I C 1.733 177.844 176.117 -0.011 0.000 1.179 50 I CA 1.290 62.578 61.300 -0.020 0.000 1.480 50 I CB -1.353 36.638 38.000 -0.016 0.000 1.111 50 I HN 0.509 nan 8.210 nan 0.000 0.441 51 G N 2.910 111.705 108.800 -0.008 0.000 2.171 51 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.238 51 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.238 51 G C 0.332 175.229 174.900 -0.005 0.000 1.039 51 G CA 0.485 45.582 45.100 -0.005 0.000 0.759 51 G HN 0.618 nan 8.290 nan 0.000 0.501 52 R N -2.234 118.263 120.500 -0.005 0.000 2.728 52 R HA 0.501 4.840 4.340 -0.001 0.000 0.274 52 R C -1.111 175.186 176.300 -0.005 0.000 1.030 52 R CA -0.953 55.144 56.100 -0.004 0.000 0.876 52 R CB 0.173 30.471 30.300 -0.003 0.000 1.259 52 R HN 0.023 nan 8.270 nan 0.000 0.468 53 N N 0.573 119.270 118.700 -0.005 0.000 2.415 53 N HA 0.060 4.799 4.740 -0.001 0.000 0.250 53 N C 0.636 176.143 175.510 -0.005 0.000 1.127 53 N CA 0.289 53.336 53.050 -0.006 0.000 0.945 53 N CB 1.359 39.843 38.487 -0.006 0.000 1.196 53 N HN 0.671 nan 8.380 nan 0.000 0.499 54 T N 0.241 114.791 114.554 -0.006 0.000 3.009 54 T HA 0.014 4.364 4.350 -0.001 0.000 0.258 54 T C 0.905 175.603 174.700 -0.003 0.000 1.063 54 T CA 0.306 62.404 62.100 -0.003 0.000 1.139 54 T CB -0.142 68.725 68.868 -0.002 0.000 0.890 54 T HN 0.546 nan 8.240 nan 0.000 0.471 55 N N 0.691 119.385 118.700 -0.009 0.000 2.776 55 N HA -0.135 4.604 4.740 -0.001 0.000 0.249 55 N C 0.923 176.427 175.510 -0.010 0.000 1.111 55 N CA 1.462 54.506 53.050 -0.011 0.000 0.711 55 N CB -1.572 36.912 38.487 -0.005 0.000 1.065 55 N HN 1.201 nan 8.380 nan 0.000 0.556 56 G N -2.884 105.908 108.800 -0.014 0.000 2.179 56 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.260 56 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.260 56 G C -0.012 174.898 174.900 0.017 0.000 0.977 56 G CA 0.496 45.591 45.100 -0.009 0.000 0.641 56 G HN 0.959 nan 8.290 nan 0.000 0.533 57 V N 1.715 121.639 119.914 0.017 0.000 2.823 57 V HA 0.846 4.965 4.120 -0.001 0.000 0.312 57 V C 0.438 176.547 176.094 0.024 0.000 1.072 57 V CA -0.378 61.939 62.300 0.028 0.000 0.937 57 V CB 2.027 33.865 31.823 0.024 0.000 1.013 57 V HN 0.798 nan 8.190 nan 0.000 0.430 58 I N 0.012 120.601 120.570 0.032 0.000 3.174 58 I HA 0.842 5.011 4.170 -0.001 0.000 0.313 58 I C 0.051 176.184 176.117 0.026 0.000 1.155 58 I CA -0.671 60.644 61.300 0.025 0.000 0.977 58 I CB 2.500 40.516 38.000 0.027 0.000 1.248 58 I HN 0.671 nan 8.210 nan 0.000 0.453 59 T N -0.982 113.584 114.554 0.020 0.000 2.847 59 T HA 0.294 4.643 4.350 -0.001 0.000 0.279 59 T C 0.805 175.519 174.700 0.024 0.000 0.984 59 T CA -0.345 61.766 62.100 0.019 0.000 0.988 59 T CB 1.754 70.630 68.868 0.013 0.000 1.040 59 T HN 0.928 nan 8.240 nan 0.000 0.528 60 K N 0.358 120.770 120.400 0.021 0.000 2.063 60 K HA -0.190 4.129 4.320 -0.001 0.000 0.208 60 K C 1.493 178.111 176.600 0.031 0.000 1.048 60 K CA 2.116 58.418 56.287 0.025 0.000 0.928 60 K CB -0.447 32.063 32.500 0.017 0.000 0.713 60 K HN 0.682 nan 8.250 nan 0.000 0.442 61 D N 0.354 120.768 120.400 0.024 0.000 2.117 61 D HA -0.134 4.505 4.640 -0.001 0.000 0.197 61 D C 1.633 177.950 176.300 0.030 0.000 0.987 61 D CA 1.337 55.351 54.000 0.024 0.000 0.829 61 D CB 0.073 40.881 40.800 0.013 0.000 0.961 61 D HN 0.363 nan 8.370 nan 0.000 0.460 62 E N 0.246 120.460 120.200 0.024 0.000 2.072 62 E HA -0.116 4.234 4.350 -0.001 0.000 0.191 62 E C 2.129 178.747 176.600 0.029 0.000 0.985 62 E CA 0.891 57.302 56.400 0.018 0.000 0.801 62 E CB -0.095 29.611 29.700 0.010 0.000 0.750 62 E HN 0.231 nan 8.360 nan 0.000 0.452 63 A N 1.372 124.219 122.820 0.045 0.000 1.908 63 A HA -0.263 4.057 4.320 -0.001 0.000 0.218 63 A C 1.935 179.594 177.584 0.126 0.000 1.181 63 A CA 1.648 53.726 52.037 0.068 0.000 0.627 63 A CB -0.406 18.631 19.000 0.060 0.000 0.818 63 A HN 0.157 nan 8.150 nan 0.000 0.445 64 E N -0.778 119.499 120.200 0.129 0.000 2.152 64 E HA -0.142 4.208 4.350 -0.001 0.000 0.192 64 E C 2.075 178.789 176.600 0.190 0.000 0.983 64 E CA 1.147 57.669 56.400 0.205 0.000 0.818 64 E CB -0.050 29.732 29.700 0.138 0.000 0.758 64 E HN 0.644 nan 8.360 nan 0.000 0.467 65 K N 0.702 121.165 120.400 0.104 0.000 2.026 65 K HA -0.131 4.188 4.320 -0.001 0.000 0.208 65 K C 2.034 178.688 176.600 0.090 0.000 1.048 65 K CA 0.914 57.245 56.287 0.072 0.000 0.929 65 K CB -0.015 32.503 32.500 0.029 0.000 0.713 65 K HN 0.083 nan 8.250 nan 0.000 0.439 66 L N 0.222 121.485 121.223 0.066 0.000 2.042 66 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 66 L C 2.455 179.464 176.870 0.232 0.000 1.076 66 L CA 0.986 55.832 54.840 0.010 0.000 0.749 66 L CB -0.549 41.393 42.059 -0.196 0.000 0.893 66 L HN 0.219 nan 8.230 nan 0.000 0.432 67 F N 1.480 121.518 119.950 0.146 0.000 2.102 67 F HA -0.213 4.313 4.527 -0.001 0.000 0.298 67 F C 2.476 178.468 175.800 0.321 0.000 1.105 67 F CA 1.461 59.625 58.000 0.273 0.000 1.239 67 F CB -0.608 38.542 39.000 0.251 0.000 0.991 67 F HN 0.117 nan 8.300 nan 0.000 0.474 68 N N 0.494 119.331 118.700 0.227 0.000 2.069 68 N HA -0.204 4.535 4.740 -0.001 0.000 0.191 68 N C 1.887 177.480 175.510 0.138 0.000 1.031 68 N CA 1.622 54.765 53.050 0.156 0.000 0.852 68 N CB -0.556 37.972 38.487 0.067 0.000 1.018 68 N HN 0.521 nan 8.380 nan 0.000 0.423 69 Q N 0.454 120.332 119.800 0.130 0.000 2.061 69 Q HA -0.140 4.200 4.340 -0.001 0.000 0.204 69 Q C 1.188 177.264 176.000 0.127 0.000 0.984 69 Q CA 1.259 57.124 55.803 0.104 0.000 0.846 69 Q CB -0.039 28.748 28.738 0.082 0.000 0.902 69 Q HN 0.327 nan 8.270 nan 0.000 0.421 70 D N -0.271 120.253 120.400 0.207 0.000 2.144 70 D HA -0.109 4.531 4.640 -0.001 0.000 0.200 70 D C 1.940 178.385 176.300 0.242 0.000 0.978 70 D CA 0.795 54.934 54.000 0.231 0.000 0.833 70 D CB -0.084 40.926 40.800 0.351 0.000 0.961 70 D HN 0.040 nan 8.370 nan 0.000 0.470 71 V N 0.895 120.927 119.914 0.197 0.000 2.358 71 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 71 V C 2.080 178.176 176.094 0.003 0.000 1.047 71 V CA 1.692 63.996 62.300 0.008 0.000 1.035 71 V CB -0.394 31.138 31.823 -0.486 0.000 0.658 71 V HN 0.076 nan 8.190 nan 0.000 0.452 72 D N 0.288 120.711 120.400 0.038 0.000 2.123 72 D HA -0.157 4.482 4.640 -0.001 0.000 0.196 72 D C 2.135 178.443 176.300 0.014 0.000 0.992 72 D CA 1.575 55.593 54.000 0.030 0.000 0.833 72 D CB -0.156 40.673 40.800 0.048 0.000 0.954 72 D HN 0.370 nan 8.370 nan 0.000 0.455 73 A N 0.338 123.175 122.820 0.029 0.000 1.933 73 A HA 0.004 4.323 4.320 -0.001 0.000 0.218 73 A C 2.335 179.913 177.584 -0.010 0.000 1.175 73 A CA 2.192 54.234 52.037 0.008 0.000 0.628 73 A CB -0.952 18.056 19.000 0.013 0.000 0.814 73 A HN 0.308 nan 8.150 nan 0.000 0.444 74 A N -0.554 122.273 122.820 0.012 0.000 1.902 74 A HA 0.018 4.338 4.320 -0.001 0.000 0.217 74 A C 2.231 179.787 177.584 -0.047 0.000 1.181 74 A CA 1.746 53.787 52.037 0.006 0.000 0.623 74 A CB -0.908 18.148 19.000 0.093 0.000 0.818 74 A HN 0.378 nan 8.150 nan 0.000 0.443 75 V N -0.161 119.717 119.914 -0.061 0.000 2.295 75 V HA -0.275 3.845 4.120 -0.001 0.000 0.246 75 V C 2.634 178.636 176.094 -0.154 0.000 1.049 75 V CA 2.344 64.563 62.300 -0.135 0.000 1.024 75 V CB -0.812 30.954 31.823 -0.095 0.000 0.648 75 V HN 0.523 nan 8.190 nan 0.000 0.447 76 R N 0.034 120.481 120.500 -0.088 0.000 2.096 76 R HA -0.107 4.232 4.340 -0.001 0.000 0.235 76 R C 2.463 178.715 176.300 -0.081 0.000 1.127 76 R CA 1.436 57.490 56.100 -0.077 0.000 0.968 76 R CB -0.859 29.416 30.300 -0.042 0.000 0.861 76 R HN 0.612 nan 8.270 nan 0.000 0.440 77 G N 0.998 109.755 108.800 -0.072 0.000 2.446 77 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.217 77 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.217 77 G C 1.413 176.262 174.900 -0.085 0.000 1.168 77 G CA 0.818 45.878 45.100 -0.066 0.000 0.771 77 G HN 0.189 nan 8.290 nan 0.000 0.551 78 I N 0.462 120.956 120.570 -0.126 0.000 2.163 78 I HA -0.162 4.007 4.170 -0.001 0.000 0.243 78 I C 2.723 178.738 176.117 -0.170 0.000 1.085 78 I CA 0.847 62.050 61.300 -0.162 0.000 1.347 78 I CB -0.192 37.635 38.000 -0.289 0.000 1.044 78 I HN 0.130 nan 8.210 nan 0.000 0.408 79 L N -0.012 121.084 121.223 -0.211 0.000 2.131 79 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 79 L C 2.310 179.134 176.870 -0.077 0.000 1.092 79 L CA 1.298 56.045 54.840 -0.154 0.000 0.759 79 L CB -0.541 41.427 42.059 -0.152 0.000 0.903 79 L HN 0.220 nan 8.230 nan 0.000 0.435 80 R N -0.651 119.808 120.500 -0.067 0.000 2.317 80 R HA 0.067 4.406 4.340 -0.001 0.000 0.208 80 R C 0.574 176.855 176.300 -0.032 0.000 0.914 80 R CA -0.170 55.906 56.100 -0.041 0.000 1.060 80 R CB -0.070 30.209 30.300 -0.036 0.000 1.015 80 R HN 0.221 nan 8.270 nan 0.000 0.498 81 N N 0.752 119.430 118.700 -0.037 0.000 2.419 81 N HA 0.110 4.849 4.740 -0.001 0.000 0.264 81 N C 0.448 175.952 175.510 -0.010 0.000 1.031 81 N CA 0.044 53.080 53.050 -0.023 0.000 0.951 81 N CB 1.722 40.193 38.487 -0.026 0.000 1.101 81 N HN 0.027 nan 8.380 nan 0.000 0.488 82 A N 4.399 127.217 122.820 -0.004 0.000 1.972 82 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 82 A C 1.714 179.304 177.584 0.010 0.000 1.169 82 A CA 1.451 53.490 52.037 0.003 0.000 0.635 82 A CB -0.018 18.983 19.000 0.003 0.000 0.810 82 A HN 0.741 nan 8.150 nan 0.000 0.446 83 K N -0.236 120.170 120.400 0.010 0.000 2.262 83 K HA 0.253 4.572 4.320 -0.001 0.000 0.200 83 K C 1.541 178.155 176.600 0.025 0.000 1.049 83 K CA 0.659 56.956 56.287 0.017 0.000 0.979 83 K CB -0.212 32.299 32.500 0.017 0.000 0.773 83 K HN 0.438 nan 8.250 nan 0.000 0.474 84 L N 0.759 121.994 121.223 0.019 0.000 2.127 84 L HA 0.056 4.395 4.340 -0.001 0.000 0.203 84 L C 2.453 179.362 176.870 0.066 0.000 1.080 84 L CA 0.745 55.605 54.840 0.034 0.000 0.768 84 L CB -0.333 41.730 42.059 0.006 0.000 0.924 84 L HN 0.096 nan 8.230 nan 0.000 0.444 85 K N 0.702 121.125 120.400 0.039 0.000 2.059 85 K HA -0.201 4.119 4.320 -0.001 0.000 0.212 85 K C -0.591 176.082 176.600 0.121 0.000 1.050 85 K CA 2.002 58.326 56.287 0.062 0.000 0.927 85 K CB -0.788 31.726 32.500 0.023 0.000 0.714 85 K HN 0.189 nan 8.250 nan 0.000 0.447 86 P HA -0.094 nan 4.420 nan 0.000 0.219 86 P C 1.387 178.743 177.300 0.093 0.000 1.150 86 P CA 0.910 64.057 63.100 0.078 0.000 0.814 86 P CB 0.044 31.772 31.700 0.047 0.000 0.787 87 V N -1.043 118.933 119.914 0.105 0.000 2.323 87 V HA -0.246 3.873 4.120 -0.001 0.000 0.244 87 V C 2.468 178.652 176.094 0.151 0.000 1.041 87 V CA 1.591 63.956 62.300 0.109 0.000 1.025 87 V CB -1.537 30.343 31.823 0.096 0.000 0.656 87 V HN -0.026 nan 8.190 nan 0.000 0.451 88 Y N 1.563 121.895 120.300 0.054 0.000 2.114 88 Y HA -0.292 4.257 4.550 -0.002 0.000 0.282 88 Y C 2.394 178.326 175.900 0.054 0.000 1.165 88 Y CA 2.184 60.319 58.100 0.058 0.000 1.148 88 Y CB -0.313 38.170 38.460 0.039 0.000 0.972 88 Y HN 0.311 nan 8.280 nan 0.000 0.504 89 D N -0.930 119.591 120.400 0.202 0.000 2.178 89 D HA -0.151 4.489 4.640 -0.001 0.000 0.201 89 D C 2.343 178.659 176.300 0.026 0.000 0.980 89 D CA 1.559 55.622 54.000 0.105 0.000 0.842 89 D CB -0.408 40.463 40.800 0.119 0.000 0.948 89 D HN 0.498 nan 8.370 nan 0.000 0.472 90 S N -0.636 115.088 115.700 0.040 0.000 2.522 90 S HA 0.030 4.499 4.470 -0.001 0.000 0.227 90 S C 1.041 175.669 174.600 0.047 0.000 0.986 90 S CA -0.091 58.134 58.200 0.041 0.000 0.929 90 S CB -0.063 63.168 63.200 0.052 0.000 0.769 90 S HN 0.079 nan 8.310 nan 0.000 0.529 91 L N 2.681 123.905 121.223 0.002 0.000 2.416 91 L HA 0.395 4.734 4.340 -0.001 0.000 0.262 91 L C 0.574 177.402 176.870 -0.069 0.000 1.093 91 L CA -0.991 53.858 54.840 0.017 0.000 0.801 91 L CB 0.551 42.597 42.059 -0.021 0.000 1.191 91 L HN 0.366 nan 8.230 nan 0.000 0.459 92 D N 0.700 121.065 120.400 -0.059 0.000 2.398 92 D HA 0.082 4.721 4.640 -0.001 0.000 0.247 92 D C 0.721 176.925 176.300 -0.160 0.000 1.227 92 D CA -0.138 53.803 54.000 -0.098 0.000 0.980 92 D CB 1.438 42.178 40.800 -0.099 0.000 1.106 92 D HN 0.571 nan 8.370 nan 0.000 0.493 93 A N 0.717 123.458 122.820 -0.131 0.000 1.933 93 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 93 A C 2.349 179.837 177.584 -0.160 0.000 1.175 93 A CA 1.379 53.347 52.037 -0.115 0.000 0.628 93 A CB -0.824 18.156 19.000 -0.034 0.000 0.814 93 A HN 0.441 nan 8.150 nan 0.000 0.444 94 V N -0.129 119.621 119.914 -0.272 0.000 2.307 94 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 94 V C 2.589 178.353 176.094 -0.550 0.000 1.045 94 V CA 2.138 64.112 62.300 -0.543 0.000 1.024 94 V CB -0.777 30.612 31.823 -0.724 0.000 0.651 94 V HN 0.524 nan 8.190 nan 0.000 0.449 95 R N -0.299 119.946 120.500 -0.424 0.000 2.115 95 R HA -0.069 4.270 4.340 -0.001 0.000 0.230 95 R C 2.505 178.671 176.300 -0.224 0.000 1.111 95 R CA 1.024 56.910 56.100 -0.357 0.000 0.976 95 R CB -0.301 29.868 30.300 -0.217 0.000 0.870 95 R HN 0.482 nan 8.270 nan 0.000 0.445 96 R N 0.396 120.764 120.500 -0.220 0.000 2.096 96 R HA -0.090 4.249 4.340 -0.001 0.000 0.235 96 R C 2.326 178.605 176.300 -0.034 0.000 1.127 96 R CA 1.414 57.387 56.100 -0.211 0.000 0.968 96 R CB -0.349 29.675 30.300 -0.461 0.000 0.861 96 R HN 0.194 nan 8.270 nan 0.000 0.440 97 A N 1.251 124.014 122.820 -0.095 0.000 1.902 97 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 97 A C 2.367 179.880 177.584 -0.118 0.000 1.181 97 A CA 1.688 53.704 52.037 -0.034 0.000 0.623 97 A CB -0.602 18.463 19.000 0.110 0.000 0.818 97 A HN 0.400 nan 8.150 nan 0.000 0.443 98 A N -0.744 121.878 122.820 -0.329 0.000 1.972 98 A HA -0.009 4.311 4.320 -0.001 0.000 0.219 98 A C 2.110 179.557 177.584 -0.229 0.000 1.169 98 A CA 1.673 53.409 52.037 -0.502 0.000 0.635 98 A CB -0.502 17.708 19.000 -1.318 0.000 0.810 98 A HN 0.647 nan 8.150 nan 0.000 0.446 99 L N -0.251 120.975 121.223 0.005 0.000 2.109 99 L HA 0.001 4.340 4.340 -0.001 0.000 0.207 99 L C 2.151 179.100 176.870 0.133 0.000 1.086 99 L CA 1.429 56.421 54.840 0.254 0.000 0.760 99 L CB -0.329 41.937 42.059 0.345 0.000 0.910 99 L HN 0.417 nan 8.230 nan 0.000 0.437 100 I N -0.408 120.229 120.570 0.111 0.000 2.226 100 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 100 I C 2.587 178.745 176.117 0.068 0.000 1.100 100 I CA 1.166 62.512 61.300 0.077 0.000 1.374 100 I CB -0.660 37.368 38.000 0.047 0.000 1.057 100 I HN 0.340 nan 8.210 nan 0.000 0.413 101 A N 0.525 123.362 122.820 0.029 0.000 1.940 101 A HA -0.233 4.086 4.320 -0.001 0.000 0.219 101 A C 2.375 180.031 177.584 0.120 0.000 1.176 101 A CA 1.682 53.753 52.037 0.057 0.000 0.631 101 A CB -0.564 18.464 19.000 0.046 0.000 0.814 101 A HN 0.346 nan 8.150 nan 0.000 0.446 102 M N -0.940 118.685 119.600 0.040 0.000 2.132 102 M HA -0.123 4.356 4.480 -0.001 0.000 0.263 102 M C 2.117 178.353 176.300 -0.107 0.000 1.065 102 M CA 1.350 56.577 55.300 -0.123 0.000 1.122 102 M CB -0.348 32.082 32.600 -0.283 0.000 1.365 102 M HN 0.272 nan 8.290 nan 0.000 0.411 103 V N -0.171 119.726 119.914 -0.029 0.000 2.407 103 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 103 V C 2.076 178.199 176.094 0.049 0.000 1.055 103 V CA 1.764 64.050 62.300 -0.023 0.000 1.049 103 V CB -0.765 31.050 31.823 -0.014 0.000 0.662 103 V HN 0.374 nan 8.190 nan 0.000 0.455 104 F N 0.651 120.583 119.950 -0.030 0.000 2.095 104 F HA -0.252 4.274 4.527 -0.001 0.000 0.298 104 F C 2.605 178.421 175.800 0.027 0.000 1.104 104 F CA 2.412 60.419 58.000 0.012 0.000 1.232 104 F CB -0.189 38.838 39.000 0.044 0.000 0.987 104 F HN 0.117 nan 8.300 nan 0.000 0.475 105 Q N 0.048 120.036 119.800 0.313 0.000 2.046 105 Q HA -0.204 4.135 4.340 -0.001 0.000 0.200 105 Q C 1.971 178.010 176.000 0.066 0.000 0.975 105 Q CA 2.098 58.038 55.803 0.229 0.000 0.836 105 Q CB -0.118 28.788 28.738 0.279 0.000 0.896 105 Q HN 0.633 nan 8.270 nan 0.000 0.428 106 M N -2.476 117.111 119.600 -0.021 0.000 2.306 106 M HA 0.387 4.867 4.480 -0.001 0.000 0.292 106 M C 0.207 176.467 176.300 -0.066 0.000 1.018 106 M CA 0.557 55.827 55.300 -0.049 0.000 1.007 106 M CB 1.531 34.069 32.600 -0.102 0.000 1.510 106 M HN 0.113 nan 8.290 nan 0.000 0.537 107 G N 2.291 111.043 108.800 -0.079 0.000 2.721 107 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.686 107 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.686 107 G C -0.108 174.749 174.900 -0.072 0.000 1.236 107 G CA 0.078 45.132 45.100 -0.075 0.000 0.786 107 G HN 0.647 nan 8.290 nan 0.000 0.616 108 E N -0.120 120.044 120.200 -0.060 0.000 2.085 108 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 108 E C 2.355 178.933 176.600 -0.037 0.000 0.994 108 E CA 2.150 58.519 56.400 -0.051 0.000 0.801 108 E CB -0.171 29.502 29.700 -0.045 0.000 0.743 108 E HN 0.601 nan 8.360 nan 0.000 0.453 109 T N -0.229 114.308 114.554 -0.027 0.000 2.777 109 T HA -0.070 4.280 4.350 -0.001 0.000 0.266 109 T C 1.641 176.351 174.700 0.016 0.000 1.040 109 T CA 1.135 63.232 62.100 -0.005 0.000 1.141 109 T CB -0.528 68.337 68.868 -0.004 0.000 0.868 109 T HN 0.437 nan 8.240 nan 0.000 0.444 110 G N 1.121 109.925 108.800 0.006 0.000 2.421 110 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.216 110 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.216 110 G C 1.696 176.622 174.900 0.043 0.000 1.171 110 G CA 1.009 46.138 45.100 0.049 0.000 0.775 110 G HN 0.437 nan 8.290 nan 0.000 0.543 111 V N 1.729 121.570 119.914 -0.122 0.000 2.343 111 V HA -0.122 3.997 4.120 -0.001 0.000 0.247 111 V C 3.335 179.412 176.094 -0.029 0.000 1.051 111 V CA 1.875 64.028 62.300 -0.244 0.000 1.036 111 V CB -1.017 30.649 31.823 -0.261 0.000 0.654 111 V HN 0.468 nan 8.190 nan 0.000 0.451 112 A N 0.693 123.518 122.820 0.007 0.000 2.084 112 A HA -0.135 4.185 4.320 -0.001 0.000 0.221 112 A C 2.226 179.866 177.584 0.093 0.000 1.161 112 A CA 1.852 53.912 52.037 0.039 0.000 0.653 112 A CB -0.950 18.061 19.000 0.018 0.000 0.802 112 A HN 0.589 nan 8.150 nan 0.000 0.457 113 G N -2.382 106.513 108.800 0.158 0.000 2.920 113 G HA2 0.193 4.153 3.960 -0.001 0.000 0.208 113 G HA3 0.193 4.153 3.960 -0.001 0.000 0.208 113 G C 0.293 175.315 174.900 0.204 0.000 1.159 113 G CA -0.123 45.074 45.100 0.161 0.000 0.784 113 G HN 0.344 nan 8.290 nan 0.000 0.535 114 F N 2.108 122.041 119.950 -0.029 0.000 2.833 114 F HA 0.232 4.758 4.527 -0.002 0.000 0.327 114 F C 2.024 177.806 175.800 -0.030 0.000 1.184 114 F CA -0.644 57.339 58.000 -0.028 0.000 1.328 114 F CB -0.616 38.355 39.000 -0.050 0.000 1.440 114 F HN -0.066 nan 8.300 nan 0.000 0.569 115 T N -0.182 114.428 114.554 0.094 0.000 2.620 115 T HA -0.289 4.061 4.350 -0.001 0.000 0.267 115 T C 2.043 176.761 174.700 0.029 0.000 1.044 115 T CA 2.039 64.167 62.100 0.048 0.000 1.161 115 T CB -0.089 68.788 68.868 0.016 0.000 0.862 115 T HN 0.367 nan 8.240 nan 0.000 0.438 116 N N 0.878 119.584 118.700 0.010 0.000 2.142 116 N HA -0.029 4.710 4.740 -0.001 0.000 0.186 116 N C 2.203 177.716 175.510 0.005 0.000 1.023 116 N CA 1.142 54.189 53.050 -0.004 0.000 0.852 116 N CB -0.526 37.948 38.487 -0.022 0.000 0.998 116 N HN 0.320 nan 8.380 nan 0.000 0.424 117 S N 1.536 117.260 115.700 0.040 0.000 2.368 117 S HA 0.046 4.516 4.470 -0.001 0.000 0.224 117 S C 2.210 176.802 174.600 -0.012 0.000 1.029 117 S CA 0.549 58.770 58.200 0.035 0.000 0.988 117 S CB -0.284 62.988 63.200 0.119 0.000 0.838 117 S HN 0.228 nan 8.310 nan 0.000 0.462 118 L N 1.375 122.607 121.223 0.016 0.000 2.042 118 L HA -0.142 4.198 4.340 -0.001 0.000 0.210 118 L C 2.788 179.648 176.870 -0.016 0.000 1.076 118 L CA 1.511 56.346 54.840 -0.007 0.000 0.749 118 L CB -0.544 41.529 42.059 0.022 0.000 0.893 118 L HN 0.301 nan 8.230 nan 0.000 0.432 119 R N 0.456 120.948 120.500 -0.014 0.000 2.092 119 R HA -0.158 4.181 4.340 -0.001 0.000 0.231 119 R C 2.223 178.490 176.300 -0.055 0.000 1.119 119 R CA 1.439 57.522 56.100 -0.028 0.000 0.970 119 R CB -0.178 30.108 30.300 -0.023 0.000 0.864 119 R HN 0.296 nan 8.270 nan 0.000 0.440 120 M N 0.611 120.176 119.600 -0.059 0.000 2.132 120 M HA -0.120 4.359 4.480 -0.001 0.000 0.263 120 M C 2.235 178.458 176.300 -0.129 0.000 1.065 120 M CA 1.461 56.706 55.300 -0.091 0.000 1.122 120 M CB -0.108 32.454 32.600 -0.064 0.000 1.365 120 M HN 0.171 nan 8.290 nan 0.000 0.411 121 L N -0.459 120.719 121.223 -0.075 0.000 2.017 121 L HA -0.261 4.078 4.340 -0.001 0.000 0.208 121 L C 2.620 179.461 176.870 -0.048 0.000 1.073 121 L CA 1.515 56.349 54.840 -0.010 0.000 0.745 121 L CB -0.693 41.355 42.059 -0.020 0.000 0.894 121 L HN 0.401 nan 8.230 nan 0.000 0.432 122 Q N -0.074 119.700 119.800 -0.044 0.000 2.124 122 Q HA -0.249 4.091 4.340 -0.001 0.000 0.202 122 Q C 1.957 177.888 176.000 -0.114 0.000 0.977 122 Q CA 1.470 57.250 55.803 -0.040 0.000 0.850 122 Q CB 0.095 28.821 28.738 -0.021 0.000 0.901 122 Q HN 0.552 nan 8.270 nan 0.000 0.429 123 Q N -0.126 119.574 119.800 -0.166 0.000 2.444 123 Q HA 0.001 4.340 4.340 -0.001 0.000 0.206 123 Q C -0.388 175.389 176.000 -0.373 0.000 0.948 123 Q CA 0.231 55.909 55.803 -0.208 0.000 0.946 123 Q CB 0.340 28.980 28.738 -0.164 0.000 1.027 123 Q HN 0.190 nan 8.270 nan 0.000 0.513 124 K N 0.268 120.283 120.400 -0.641 0.000 3.129 124 K HA -0.209 4.111 4.320 -0.001 0.000 0.273 124 K C -0.612 175.179 176.600 -1.348 0.000 1.123 124 K CA 0.554 56.000 56.287 -1.402 0.000 0.800 124 K CB -1.258 30.718 32.500 -0.872 0.000 1.238 124 K HN 0.275 nan 8.250 nan 0.000 0.492 125 R N 0.440 120.478 120.500 -0.770 0.000 3.235 125 R HA 0.081 4.420 4.340 -0.001 0.000 0.232 125 R C 0.742 176.899 176.300 -0.238 0.000 1.475 125 R CA -0.308 55.538 56.100 -0.424 0.000 1.405 125 R CB -0.192 29.972 30.300 -0.227 0.000 1.266 125 R HN 0.275 nan 8.270 nan 0.000 0.650 126 W N 0.784 122.087 121.300 0.005 0.000 2.317 126 W HA -0.213 4.447 4.660 0.000 0.000 0.318 126 W C 1.271 177.804 176.519 0.023 0.000 1.227 126 W CA 0.602 57.959 57.345 0.021 0.000 1.269 126 W CB -0.160 29.322 29.460 0.038 0.000 1.155 126 W HN 0.356 nan 8.180 nan 0.000 0.484 127 D N 0.195 120.721 120.400 0.210 0.000 2.117 127 D HA -0.146 4.493 4.640 -0.001 0.000 0.198 127 D C 1.787 178.136 176.300 0.081 0.000 0.982 127 D CA 1.617 55.695 54.000 0.129 0.000 0.828 127 D CB -0.571 40.282 40.800 0.089 0.000 0.967 127 D HN 0.275 nan 8.370 nan 0.000 0.464 128 E N 0.570 120.797 120.200 0.046 0.000 2.051 128 E HA -0.097 4.252 4.350 -0.001 0.000 0.192 128 E C 2.112 178.729 176.600 0.029 0.000 0.991 128 E CA 1.150 57.561 56.400 0.018 0.000 0.799 128 E CB -0.129 29.561 29.700 -0.016 0.000 0.748 128 E HN 0.219 nan 8.360 nan 0.000 0.449 129 A N 1.332 124.179 122.820 0.045 0.000 1.940 129 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 129 A C 2.379 180.009 177.584 0.076 0.000 1.176 129 A CA 1.766 53.830 52.037 0.044 0.000 0.631 129 A CB -0.773 18.259 19.000 0.052 0.000 0.814 129 A HN 0.302 nan 8.150 nan 0.000 0.446 130 A N -0.684 122.205 122.820 0.116 0.000 1.902 130 A HA -0.017 4.303 4.320 -0.001 0.000 0.217 130 A C 2.240 179.861 177.584 0.062 0.000 1.181 130 A CA 1.831 53.944 52.037 0.127 0.000 0.623 130 A CB -0.883 18.203 19.000 0.143 0.000 0.818 130 A HN 0.390 nan 8.150 nan 0.000 0.443 131 V N 0.958 120.891 119.914 0.031 0.000 2.358 131 V HA -0.235 3.885 4.120 -0.001 0.000 0.246 131 V C 2.482 178.562 176.094 -0.023 0.000 1.047 131 V CA 2.054 64.345 62.300 -0.016 0.000 1.035 131 V CB -0.866 30.950 31.823 -0.012 0.000 0.658 131 V HN 0.735 nan 8.190 nan 0.000 0.452 132 N N 0.185 118.890 118.700 0.008 0.000 2.188 132 N HA -0.124 4.616 4.740 -0.001 0.000 0.184 132 N C 1.888 177.433 175.510 0.058 0.000 1.018 132 N CA 1.320 54.377 53.050 0.011 0.000 0.858 132 N CB -0.045 38.450 38.487 0.014 0.000 0.989 132 N HN 0.418 nan 8.380 nan 0.000 0.426 133 L N 0.820 122.123 121.223 0.133 0.000 2.131 133 L HA -0.104 4.236 4.340 -0.001 0.000 0.210 133 L C 2.497 179.530 176.870 0.271 0.000 1.092 133 L CA 1.061 56.093 54.840 0.320 0.000 0.759 133 L CB -0.365 41.936 42.059 0.403 0.000 0.903 133 L HN 0.165 nan 8.230 nan 0.000 0.435 134 A N -0.359 122.442 122.820 -0.033 0.000 2.121 134 A HA -0.119 4.201 4.320 -0.001 0.000 0.218 134 A C 1.322 178.717 177.584 -0.315 0.000 1.154 134 A CA 0.845 52.587 52.037 -0.491 0.000 0.679 134 A CB -0.283 18.230 19.000 -0.811 0.000 0.795 134 A HN 0.287 nan 8.150 nan 0.000 0.458 135 K N 1.723 122.064 120.400 -0.099 0.000 2.502 135 K HA 0.242 4.561 4.320 -0.001 0.000 0.244 135 K C -0.569 176.040 176.600 0.015 0.000 1.249 135 K CA 0.234 56.495 56.287 -0.043 0.000 1.193 135 K CB -0.154 32.315 32.500 -0.051 0.000 1.674 135 K HN 0.499 nan 8.250 nan 0.000 0.302 136 S N -1.139 114.633 115.700 0.120 0.000 2.570 136 S HA 0.286 4.756 4.470 -0.001 0.000 0.270 136 S C 0.562 175.313 174.600 0.252 0.000 1.149 136 S CA -1.163 57.141 58.200 0.172 0.000 0.837 136 S CB 2.057 65.477 63.200 0.367 0.000 1.124 136 S HN 0.473 nan 8.310 nan 0.000 0.465 137 R N -0.202 120.433 120.500 0.225 0.000 2.105 137 R HA -0.121 4.218 4.340 -0.001 0.000 0.239 137 R C 1.846 178.330 176.300 0.307 0.000 1.135 137 R CA 2.021 58.253 56.100 0.220 0.000 0.967 137 R CB -0.471 29.941 30.300 0.187 0.000 0.861 137 R HN 0.797 nan 8.270 nan 0.000 0.442 138 W N 0.651 122.091 121.300 0.232 0.000 2.317 138 W HA -0.313 4.347 4.660 0.000 0.000 0.318 138 W C 1.869 178.524 176.519 0.227 0.000 1.227 138 W CA 1.938 59.430 57.345 0.244 0.000 1.269 138 W CB -0.999 28.668 29.460 0.346 0.000 1.155 138 W HN 0.199 nan 8.180 nan 0.000 0.484 139 Y N 1.533 121.820 120.300 -0.022 0.000 2.200 139 Y HA -0.212 4.338 4.550 -0.001 0.000 0.290 139 Y C 2.196 178.006 175.900 -0.150 0.000 1.137 139 Y CA 2.713 60.639 58.100 -0.291 0.000 1.163 139 Y CB -0.999 37.395 38.460 -0.110 0.000 0.988 139 Y HN 0.031 nan 8.280 nan 0.000 0.518 140 N N -0.573 118.184 118.700 0.096 0.000 2.244 140 N HA -0.179 4.560 4.740 -0.001 0.000 0.183 140 N C 1.676 177.142 175.510 -0.073 0.000 1.016 140 N CA 1.386 54.442 53.050 0.011 0.000 0.866 140 N CB -0.061 38.491 38.487 0.109 0.000 0.980 140 N HN 0.381 nan 8.380 nan 0.000 0.430 141 Q N -0.506 119.275 119.800 -0.032 0.000 2.137 141 Q HA 0.033 4.372 4.340 -0.001 0.000 0.198 141 Q C 0.490 176.437 176.000 -0.089 0.000 0.960 141 Q CA 1.103 56.888 55.803 -0.031 0.000 0.847 141 Q CB 0.034 28.798 28.738 0.043 0.000 0.915 141 Q HN 0.433 nan 8.270 nan 0.000 0.448 142 T N -1.873 112.582 114.554 -0.164 0.000 3.410 142 T HA 0.301 4.650 4.350 -0.001 0.000 0.328 142 T C -2.377 172.103 174.700 -0.367 0.000 1.567 142 T CA -1.596 60.392 62.100 -0.186 0.000 1.626 142 T CB 1.421 70.243 68.868 -0.076 0.000 0.939 142 T HN -0.122 nan 8.240 nan 0.000 0.656 143 P HA -0.067 nan 4.420 nan 0.000 0.216 143 P C 1.301 178.327 177.300 -0.456 0.000 1.153 143 P CA 1.027 63.720 63.100 -0.679 0.000 0.848 143 P CB 0.212 31.517 31.700 -0.658 0.000 0.787 144 N N -0.120 118.413 118.700 -0.279 0.000 2.120 144 N HA -0.142 4.597 4.740 -0.001 0.000 0.188 144 N C 2.002 177.412 175.510 -0.166 0.000 1.024 144 N CA 0.982 53.918 53.050 -0.190 0.000 0.852 144 N CB -0.727 37.679 38.487 -0.134 0.000 1.003 144 N HN 0.179 nan 8.380 nan 0.000 0.424 145 R N 0.837 121.251 120.500 -0.144 0.000 2.066 145 R HA 0.006 4.346 4.340 -0.001 0.000 0.232 145 R C 2.053 178.304 176.300 -0.082 0.000 1.131 145 R CA 1.347 57.410 56.100 -0.061 0.000 0.955 145 R CB -0.213 30.092 30.300 0.008 0.000 0.851 145 R HN 0.166 nan 8.270 nan 0.000 0.432 146 A N 1.495 124.124 122.820 -0.318 0.000 1.908 146 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 146 A C 1.974 179.440 177.584 -0.197 0.000 1.181 146 A CA 1.724 53.399 52.037 -0.603 0.000 0.627 146 A CB -0.384 17.835 19.000 -1.302 0.000 0.818 146 A HN 0.371 nan 8.150 nan 0.000 0.445 147 K N -0.593 119.733 120.400 -0.122 0.000 2.103 147 K HA -0.162 4.157 4.320 -0.001 0.000 0.207 147 K C 2.276 178.886 176.600 0.016 0.000 1.048 147 K CA 1.501 57.801 56.287 0.021 0.000 0.930 147 K CB -0.228 32.270 32.500 -0.004 0.000 0.716 147 K HN 0.411 nan 8.250 nan 0.000 0.444 148 R N 0.570 121.042 120.500 -0.048 0.000 2.081 148 R HA -0.096 4.244 4.340 -0.001 0.000 0.235 148 R C 2.367 178.735 176.300 0.113 0.000 1.131 148 R CA 1.280 57.320 56.100 -0.099 0.000 0.960 148 R CB -0.444 29.634 30.300 -0.371 0.000 0.856 148 R HN 0.021 nan 8.270 nan 0.000 0.436 149 V N 1.377 121.426 119.914 0.224 0.000 2.358 149 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 149 V C 2.260 178.505 176.094 0.251 0.000 1.047 149 V CA 1.637 64.106 62.300 0.282 0.000 1.035 149 V CB -0.376 31.742 31.823 0.492 0.000 0.658 149 V HN 0.264 nan 8.190 nan 0.000 0.452 150 I N 0.031 120.811 120.570 0.350 0.000 2.226 150 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 150 I C 2.526 178.788 176.117 0.242 0.000 1.100 150 I CA 1.833 63.366 61.300 0.389 0.000 1.374 150 I CB -0.631 37.557 38.000 0.313 0.000 1.057 150 I HN 0.292 nan 8.210 nan 0.000 0.413 151 T N -0.076 114.558 114.554 0.134 0.000 2.833 151 T HA -0.148 4.201 4.350 -0.001 0.000 0.269 151 T C 1.896 176.603 174.700 0.012 0.000 1.054 151 T CA 1.884 64.025 62.100 0.068 0.000 1.135 151 T CB -0.276 68.612 68.868 0.034 0.000 0.869 151 T HN 0.385 nan 8.240 nan 0.000 0.466 152 T N 1.622 116.166 114.554 -0.018 0.000 2.708 152 T HA -0.030 4.320 4.350 -0.001 0.000 0.266 152 T C 1.544 176.075 174.700 -0.283 0.000 1.037 152 T CA 1.005 62.989 62.100 -0.193 0.000 1.146 152 T CB -0.453 68.271 68.868 -0.239 0.000 0.865 152 T HN 0.268 nan 8.240 nan 0.000 0.435 153 F N 1.248 121.138 119.950 -0.100 0.000 2.186 153 F HA 0.090 4.617 4.527 -0.000 0.000 0.299 153 F C 2.580 178.236 175.800 -0.240 0.000 1.090 153 F CA 0.655 58.559 58.000 -0.159 0.000 1.307 153 F CB -0.403 38.614 39.000 0.028 0.000 1.019 153 F HN -0.025 nan 8.300 nan 0.000 0.489 154 R N -0.144 120.422 120.500 0.110 0.000 2.075 154 R HA -0.141 4.198 4.340 -0.001 0.000 0.232 154 R C 2.160 178.398 176.300 -0.103 0.000 1.126 154 R CA 2.053 58.198 56.100 0.075 0.000 0.963 154 R CB -0.366 30.007 30.300 0.122 0.000 0.858 154 R HN 0.413 nan 8.270 nan 0.000 0.435 155 T N -4.574 109.890 114.554 -0.151 0.000 3.037 155 T HA 0.187 4.537 4.350 -0.001 0.000 0.252 155 T C 1.296 175.816 174.700 -0.300 0.000 1.073 155 T CA 0.554 62.547 62.100 -0.178 0.000 1.091 155 T CB 0.668 69.474 68.868 -0.103 0.000 0.935 155 T HN 0.382 nan 8.240 nan 0.000 0.488 156 G N 1.724 110.281 108.800 -0.405 0.000 2.153 156 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.252 156 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.252 156 G C 0.240 174.901 174.900 -0.399 0.000 0.994 156 G CA 0.824 45.647 45.100 -0.462 0.000 0.698 156 G HN 1.270 nan 8.290 nan 0.000 0.521 157 T N -4.527 109.819 114.554 -0.346 0.000 2.888 157 T HA 0.589 4.939 4.350 -0.001 0.000 0.288 157 T C 0.377 174.891 174.700 -0.310 0.000 1.063 157 T CA -0.482 61.443 62.100 -0.292 0.000 1.010 157 T CB 1.361 70.167 68.868 -0.102 0.000 1.214 157 T HN 0.311 nan 8.240 nan 0.000 0.533 158 W N 0.324 121.622 121.300 -0.002 0.000 3.325 158 W HA 0.248 4.908 4.660 -0.000 0.000 0.370 158 W C 0.935 177.519 176.519 0.109 0.000 1.169 158 W CA -0.598 56.784 57.345 0.061 0.000 1.874 158 W CB 0.102 29.576 29.460 0.023 0.000 1.076 158 W HN 0.730 nan 8.180 nan 0.000 0.684 159 D N 0.860 121.389 120.400 0.215 0.000 2.190 159 D HA -0.228 4.412 4.640 -0.001 0.000 0.200 159 D C 2.186 178.561 176.300 0.124 0.000 0.992 159 D CA 1.707 55.794 54.000 0.144 0.000 0.854 159 D CB -0.493 40.347 40.800 0.068 0.000 0.936 159 D HN 0.230 nan 8.370 nan 0.000 0.462 160 A N -0.452 122.441 122.820 0.123 0.000 2.121 160 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 160 A C 1.249 178.739 177.584 -0.157 0.000 1.154 160 A CA 0.730 52.744 52.037 -0.038 0.000 0.679 160 A CB -0.522 18.410 19.000 -0.113 0.000 0.795 160 A HN 0.262 nan 8.150 nan 0.000 0.458 161 Y N -0.164 120.207 120.300 0.119 0.000 2.485 161 Y HA 0.264 4.814 4.550 -0.001 0.000 0.260 161 Y C 0.716 176.645 175.900 0.049 0.000 1.173 161 Y CA -0.003 58.151 58.100 0.090 0.000 1.252 161 Y CB 0.249 38.785 38.460 0.127 0.000 1.123 161 Y HN 0.173 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.490 120.400 0.149 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.343 56.287 0.093 0.000 0.838 162 K CB 0.000 32.560 32.500 0.100 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543