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 1l0j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKMKPVYDS MDAVRRAAMI DATA SEQUENCE NMVFQMGETG VAGFTNSMRM MQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTMRTGTWDA 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 0.000 175.792 176.300 -0.846 0.000 1.140 1 M CA 0.000 54.838 55.300 -0.770 0.000 0.988 1 M CB 0.000 31.884 32.600 -1.194 0.000 1.302 2 N N 1.906 120.161 118.700 -0.742 0.000 3.277 2 N HA 0.479 5.218 4.740 -0.000 0.000 0.278 2 N C -0.154 175.197 175.510 -0.264 0.000 1.544 2 N CA -0.648 52.188 53.050 -0.357 0.000 0.869 2 N CB 0.293 38.743 38.487 -0.061 0.000 1.584 2 N HN 0.590 nan 8.380 nan 0.000 0.564 3 I N -0.335 120.199 120.570 -0.060 0.000 2.264 3 I HA -0.002 4.168 4.170 -0.000 0.000 0.248 3 I C 1.120 177.096 176.117 -0.234 0.000 1.111 3 I CA 1.432 62.644 61.300 -0.147 0.000 1.382 3 I CB -0.492 37.378 38.000 -0.217 0.000 1.060 3 I HN 0.603 nan 8.210 nan 0.000 0.418 4 F N 1.011 120.896 119.950 -0.108 0.000 2.113 4 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 4 F C 2.478 178.327 175.800 0.081 0.000 1.103 4 F CA 1.844 59.830 58.000 -0.022 0.000 1.248 4 F CB -0.807 38.155 39.000 -0.063 0.000 0.999 4 F HN 0.107 nan 8.300 nan 0.000 0.475 5 E N -0.105 120.164 120.200 0.114 0.000 2.150 5 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 5 E C 2.176 178.728 176.600 -0.080 0.000 0.985 5 E CA 1.229 57.627 56.400 -0.002 0.000 0.814 5 E CB -0.310 29.314 29.700 -0.127 0.000 0.752 5 E HN 0.442 nan 8.360 nan 0.000 0.466 6 M N 0.697 120.174 119.600 -0.204 0.000 2.099 6 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 6 M C 2.092 178.326 176.300 -0.109 0.000 1.067 6 M CA 1.498 56.607 55.300 -0.318 0.000 1.124 6 M CB 0.046 32.408 32.600 -0.397 0.000 1.353 6 M HN 0.142 nan 8.290 nan 0.000 0.410 7 L N -0.179 121.013 121.223 -0.051 0.000 2.217 7 L HA -0.154 4.185 4.340 -0.000 0.000 0.211 7 L C 2.547 179.382 176.870 -0.057 0.000 1.107 7 L CA 0.798 55.605 54.840 -0.054 0.000 0.783 7 L CB -0.475 41.489 42.059 -0.158 0.000 0.919 7 L HN 0.321 nan 8.230 nan 0.000 0.442 8 R N 0.705 121.193 120.500 -0.020 0.000 2.148 8 R HA -0.119 4.221 4.340 -0.000 0.000 0.227 8 R C 1.868 178.139 176.300 -0.050 0.000 1.103 8 R CA 1.494 57.513 56.100 -0.136 0.000 0.983 8 R CB -0.426 29.841 30.300 -0.054 0.000 0.874 8 R HN 0.311 nan 8.270 nan 0.000 0.451 9 I N 0.046 120.631 120.570 0.025 0.000 2.333 9 I HA -0.158 4.012 4.170 -0.000 0.000 0.246 9 I C 1.411 177.586 176.117 0.097 0.000 1.106 9 I CA 1.225 62.574 61.300 0.081 0.000 1.411 9 I CB -0.244 37.864 38.000 0.181 0.000 1.082 9 I HN 0.127 nan 8.210 nan 0.000 0.420 10 D N 0.586 121.070 120.400 0.139 0.000 2.144 10 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 10 D C 2.089 178.445 176.300 0.093 0.000 0.984 10 D CA 1.150 55.237 54.000 0.144 0.000 0.834 10 D CB 0.001 40.919 40.800 0.197 0.000 0.955 10 D HN 0.302 nan 8.370 nan 0.000 0.465 11 E N -0.293 119.938 120.200 0.051 0.000 2.340 11 E HA 0.230 4.580 4.350 -0.000 0.000 0.198 11 E C 1.362 177.965 176.600 0.004 0.000 0.961 11 E CA 0.566 57.005 56.400 0.065 0.000 0.905 11 E CB 0.589 30.333 29.700 0.074 0.000 0.884 11 E HN 0.190 nan 8.360 nan 0.000 0.491 12 G N 1.610 110.383 108.800 -0.046 0.000 2.796 12 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.226 12 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.226 12 G C -0.923 173.917 174.900 -0.101 0.000 1.381 12 G CA -0.103 44.951 45.100 -0.078 0.000 0.867 12 G HN 0.189 nan 8.290 nan 0.000 0.552 13 L N -0.010 121.151 121.223 -0.103 0.000 2.439 13 L HA 0.865 5.205 4.340 -0.000 0.000 0.270 13 L C -0.155 176.667 176.870 -0.080 0.000 0.972 13 L CA -0.667 54.127 54.840 -0.078 0.000 0.836 13 L CB 1.672 43.689 42.059 -0.070 0.000 1.255 13 L HN 0.808 nan 8.230 nan 0.000 0.404 14 R N 5.731 126.210 120.500 -0.035 0.000 2.574 14 R HA 0.462 4.802 4.340 -0.000 0.000 0.288 14 R C -0.193 176.173 176.300 0.110 0.000 1.004 14 R CA -0.692 55.397 56.100 -0.019 0.000 0.895 14 R CB 1.962 32.148 30.300 -0.189 0.000 1.191 14 R HN 0.732 nan 8.270 nan 0.000 0.444 15 L N 1.133 122.403 121.223 0.078 0.000 2.592 15 L HA 0.207 4.547 4.340 -0.000 0.000 0.227 15 L C 0.400 177.330 176.870 0.101 0.000 1.127 15 L CA 0.654 55.544 54.840 0.083 0.000 0.884 15 L CB 0.050 42.136 42.059 0.045 0.000 1.065 15 L HN 0.275 nan 8.230 nan 0.000 0.457 16 K N 0.771 121.253 120.400 0.137 0.000 2.259 16 K HA 0.465 4.785 4.320 -0.000 0.000 0.249 16 K C -0.206 176.521 176.600 0.212 0.000 0.942 16 K CA -0.939 55.428 56.287 0.135 0.000 0.816 16 K CB 2.907 35.471 32.500 0.107 0.000 1.155 16 K HN -0.096 nan 8.250 nan 0.000 0.428 17 I N 3.064 123.717 120.570 0.138 0.000 2.880 17 I HA -0.169 4.001 4.170 -0.000 0.000 0.296 17 I C 0.019 176.274 176.117 0.231 0.000 1.220 17 I CA 0.711 62.085 61.300 0.123 0.000 1.435 17 I CB -0.241 37.774 38.000 0.026 0.000 1.339 17 I HN 0.543 nan 8.210 nan 0.000 0.583 18 Y N 3.825 124.233 120.300 0.181 0.000 2.677 18 Y HA 0.616 5.166 4.550 -0.000 0.000 0.334 18 Y C -1.144 174.856 175.900 0.167 0.000 1.154 18 Y CA -1.564 56.629 58.100 0.154 0.000 1.070 18 Y CB 0.871 39.384 38.460 0.088 0.000 1.294 18 Y HN 0.242 nan 8.280 nan 0.000 0.475 19 K N 2.229 122.712 120.400 0.139 0.000 2.183 19 K HA 0.196 4.516 4.320 -0.000 0.000 0.274 19 K C -0.808 175.835 176.600 0.071 0.000 1.009 19 K CA -0.751 55.507 56.287 -0.048 0.000 0.888 19 K CB 1.180 33.607 32.500 -0.122 0.000 1.078 19 K HN 0.845 nan 8.250 nan 0.000 0.459 20 D N 0.740 121.126 120.400 -0.023 0.000 2.348 20 D HA -0.084 4.556 4.640 -0.000 0.000 0.272 20 D C 1.155 177.467 176.300 0.020 0.000 1.237 20 D CA -0.044 54.014 54.000 0.096 0.000 1.042 20 D CB -0.184 40.672 40.800 0.093 0.000 1.117 20 D HN 0.546 nan 8.370 nan 0.000 0.548 21 T N -3.392 111.182 114.554 0.032 0.000 3.035 21 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 21 T C 1.016 175.660 174.700 -0.094 0.000 1.109 21 T CA 0.736 62.831 62.100 -0.008 0.000 1.119 21 T CB -0.210 68.677 68.868 0.032 0.000 0.900 21 T HN 0.407 nan 8.240 nan 0.000 0.503 22 E N 0.861 120.941 120.200 -0.200 0.000 2.474 22 E HA 0.261 4.610 4.350 -0.000 0.000 0.195 22 E C 1.454 177.642 176.600 -0.686 0.000 1.039 22 E CA 0.451 56.592 56.400 -0.432 0.000 0.881 22 E CB 0.335 29.704 29.700 -0.553 0.000 0.970 22 E HN 0.702 nan 8.360 nan 0.000 0.486 23 G N 1.469 109.978 108.800 -0.485 0.000 2.132 23 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.228 23 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.228 23 G C -0.231 174.390 174.900 -0.465 0.000 1.000 23 G CA -0.083 44.775 45.100 -0.404 0.000 0.693 23 G HN 0.267 nan 8.290 nan 0.000 0.515 24 Y N -0.879 119.303 120.300 -0.197 0.000 2.352 24 Y HA 0.583 5.133 4.550 -0.000 0.000 0.326 24 Y C 0.968 176.706 175.900 -0.269 0.000 1.166 24 Y CA -1.442 56.512 58.100 -0.244 0.000 1.182 24 Y CB 0.933 39.319 38.460 -0.123 0.000 1.216 24 Y HN 0.168 nan 8.280 nan 0.000 0.474 25 Y N 1.745 122.090 120.300 0.075 0.000 2.526 25 Y HA 0.165 4.714 4.550 -0.001 0.000 0.330 25 Y C 0.462 176.270 175.900 -0.153 0.000 1.156 25 Y CA 0.440 58.501 58.100 -0.064 0.000 1.419 25 Y CB 0.617 39.060 38.460 -0.028 0.000 1.250 25 Y HN 0.570 nan 8.280 nan 0.000 0.540 26 T N 4.515 118.975 114.554 -0.158 0.000 2.816 26 T HA 0.662 5.011 4.350 -0.000 0.000 0.299 26 T C -1.392 173.051 174.700 -0.428 0.000 1.230 26 T CA -0.707 61.181 62.100 -0.354 0.000 1.007 26 T CB 2.137 70.639 68.868 -0.610 0.000 1.289 26 T HN 0.539 nan 8.240 nan 0.000 0.508 27 I N -0.732 119.763 120.570 -0.124 0.000 3.149 27 I HA 0.584 4.754 4.170 -0.000 0.000 0.310 27 I C 0.505 176.808 176.117 0.309 0.000 1.343 27 I CA 0.452 61.839 61.300 0.145 0.000 0.955 27 I CB 1.590 39.666 38.000 0.127 0.000 1.309 27 I HN 0.949 nan 8.210 nan 0.000 0.478 28 G N 3.628 112.609 108.800 0.303 0.000 2.556 28 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.283 28 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.283 28 G C -0.094 174.918 174.900 0.187 0.000 1.177 28 G CA 0.367 45.588 45.100 0.200 0.000 0.978 28 G HN 0.765 nan 8.290 nan 0.000 0.554 29 I N 2.795 123.435 120.570 0.117 0.000 2.373 29 I HA 0.478 4.648 4.170 -0.000 0.000 0.287 29 I C 1.401 177.663 176.117 0.243 0.000 1.124 29 I CA 0.983 62.272 61.300 -0.018 0.000 1.273 29 I CB 0.183 37.842 38.000 -0.569 0.000 1.578 29 I HN 1.815 nan 8.210 nan 0.000 0.572 30 G N 2.199 111.207 108.800 0.347 0.000 2.176 30 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.252 30 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.252 30 G C 0.119 175.197 174.900 0.297 0.000 1.024 30 G CA -0.093 45.248 45.100 0.403 0.000 0.755 30 G HN 0.684 nan 8.290 nan 0.000 0.507 31 H N -0.402 118.772 119.070 0.172 0.000 2.705 31 H HA 0.564 5.120 4.556 -0.000 0.000 0.291 31 H C 0.553 175.883 175.328 0.003 0.000 1.085 31 H CA -0.752 55.338 56.048 0.070 0.000 1.357 31 H CB 0.627 30.450 29.762 0.102 0.000 1.419 31 H HN 0.403 nan 8.280 nan 0.000 0.462 32 L N 5.716 126.652 121.223 -0.477 0.000 2.410 32 L HA 0.118 4.458 4.340 -0.000 0.000 0.273 32 L C -0.133 176.546 176.870 -0.317 0.000 1.152 32 L CA 0.258 54.917 54.840 -0.301 0.000 0.855 32 L CB 0.405 42.328 42.059 -0.226 0.000 1.129 32 L HN 0.866 nan 8.230 nan 0.000 0.463 33 L N 3.228 124.388 121.223 -0.105 0.000 2.253 33 L HA 0.259 4.599 4.340 -0.000 0.000 0.205 33 L C 0.800 177.647 176.870 -0.039 0.000 1.078 33 L CA 0.715 55.537 54.840 -0.029 0.000 0.805 33 L CB -0.061 42.023 42.059 0.042 0.000 0.963 33 L HN 0.813 nan 8.230 nan 0.000 0.459 34 T N -1.981 112.558 114.554 -0.025 0.000 2.907 34 T HA 0.177 4.527 4.350 -0.000 0.000 0.344 34 T C -0.460 174.186 174.700 -0.090 0.000 1.675 34 T CA -0.652 61.423 62.100 -0.042 0.000 1.076 34 T CB 1.352 70.239 68.868 0.032 0.000 1.483 34 T HN -0.024 nan 8.240 nan 0.000 0.487 35 K N 0.995 121.269 120.400 -0.209 0.000 2.393 35 K HA 0.198 4.517 4.320 -0.000 0.000 0.193 35 K C 1.029 177.587 176.600 -0.071 0.000 1.026 35 K CA 0.036 56.083 56.287 -0.401 0.000 1.064 35 K CB 0.342 32.465 32.500 -0.630 0.000 0.833 35 K HN 0.571 nan 8.250 nan 0.000 0.521 36 S N 1.463 117.175 115.700 0.020 0.000 2.603 36 S HA 0.149 4.619 4.470 -0.000 0.000 0.268 36 S C -1.745 172.971 174.600 0.193 0.000 1.317 36 S CA -1.224 57.028 58.200 0.086 0.000 1.012 36 S CB 0.851 64.084 63.200 0.056 0.000 0.926 36 S HN -0.114 nan 8.310 nan 0.000 0.539 37 P HA 0.125 nan 4.420 nan 0.000 0.236 37 P C 0.212 177.685 177.300 0.289 0.000 1.177 37 P CA 0.249 63.461 63.100 0.188 0.000 0.773 37 P CB -0.032 31.731 31.700 0.104 0.000 0.878 38 S N 0.351 116.180 115.700 0.215 0.000 2.489 38 S HA 0.196 4.666 4.470 -0.000 0.000 0.277 38 S C 1.040 175.653 174.600 0.022 0.000 1.230 38 S CA -0.622 57.651 58.200 0.121 0.000 1.053 38 S CB 0.189 63.416 63.200 0.044 0.000 0.955 38 S HN -0.121 nan 8.310 nan 0.000 0.488 39 L N 6.053 127.215 121.223 -0.102 0.000 2.291 39 L HA 0.050 4.390 4.340 -0.000 0.000 0.214 39 L C 1.720 178.424 176.870 -0.278 0.000 1.120 39 L CA 1.638 56.213 54.840 -0.442 0.000 0.799 39 L CB -0.476 41.432 42.059 -0.250 0.000 0.925 39 L HN 0.627 nan 8.230 nan 0.000 0.446 40 N N 0.250 118.871 118.700 -0.131 0.000 2.135 40 N HA -0.103 4.637 4.740 -0.000 0.000 0.186 40 N C 1.864 177.324 175.510 -0.083 0.000 1.027 40 N CA 1.460 54.458 53.050 -0.087 0.000 0.849 40 N CB -0.390 38.072 38.487 -0.042 0.000 1.002 40 N HN 0.467 nan 8.380 nan 0.000 0.425 41 A N 1.518 124.300 122.820 -0.064 0.000 1.908 41 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 41 A C 2.428 179.968 177.584 -0.073 0.000 1.181 41 A CA 2.122 54.133 52.037 -0.044 0.000 0.627 41 A CB -0.853 18.143 19.000 -0.007 0.000 0.818 41 A HN 0.346 nan 8.150 nan 0.000 0.445 42 A N -0.446 122.282 122.820 -0.153 0.000 1.902 42 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 42 A C 2.123 179.621 177.584 -0.143 0.000 1.181 42 A CA 1.935 53.857 52.037 -0.192 0.000 0.623 42 A CB -0.431 18.242 19.000 -0.545 0.000 0.818 42 A HN 0.546 nan 8.150 nan 0.000 0.443 43 K N -0.463 119.843 120.400 -0.157 0.000 2.148 43 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 43 K C 2.457 179.024 176.600 -0.054 0.000 1.050 43 K CA 1.274 57.503 56.287 -0.097 0.000 0.942 43 K CB -0.150 32.295 32.500 -0.091 0.000 0.724 43 K HN 0.489 nan 8.250 nan 0.000 0.446 44 S N 0.914 116.583 115.700 -0.051 0.000 2.355 44 S HA -0.141 4.329 4.470 -0.000 0.000 0.222 44 S C 1.791 176.380 174.600 -0.018 0.000 1.031 44 S CA 1.068 59.251 58.200 -0.030 0.000 0.993 44 S CB -0.091 63.093 63.200 -0.027 0.000 0.859 44 S HN 0.173 nan 8.310 nan 0.000 0.453 45 E N 1.012 121.201 120.200 -0.018 0.000 2.085 45 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 45 E C 2.080 178.690 176.600 0.017 0.000 0.994 45 E CA 1.033 57.434 56.400 0.003 0.000 0.801 45 E CB -0.696 29.009 29.700 0.007 0.000 0.743 45 E HN 0.502 nan 8.360 nan 0.000 0.453 46 L N 1.797 123.024 121.223 0.007 0.000 2.083 46 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 46 L C 1.490 178.363 176.870 0.004 0.000 1.083 46 L CA 1.857 56.707 54.840 0.016 0.000 0.752 46 L CB -0.429 41.631 42.059 0.002 0.000 0.899 46 L HN -0.089 nan 8.230 nan 0.000 0.433 47 D N -0.379 120.018 120.400 -0.004 0.000 2.117 47 D HA -0.207 4.433 4.640 -0.000 0.000 0.198 47 D C 2.104 178.402 176.300 -0.003 0.000 0.982 47 D CA 1.287 55.284 54.000 -0.005 0.000 0.828 47 D CB -0.018 40.776 40.800 -0.009 0.000 0.967 47 D HN 0.393 nan 8.370 nan 0.000 0.464 48 K N 0.780 121.180 120.400 -0.000 0.000 2.097 48 K HA -0.090 4.229 4.320 -0.000 0.000 0.206 48 K C 1.899 178.502 176.600 0.004 0.000 1.049 48 K CA 1.316 57.604 56.287 0.002 0.000 0.933 48 K CB 0.015 32.518 32.500 0.005 0.000 0.717 48 K HN 0.020 nan 8.250 nan 0.000 0.442 49 A N 0.657 123.481 122.820 0.008 0.000 1.968 49 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 49 A C 1.893 179.464 177.584 -0.022 0.000 1.169 49 A CA 0.939 52.974 52.037 -0.003 0.000 0.638 49 A CB -0.178 18.820 19.000 -0.003 0.000 0.812 49 A HN 0.286 nan 8.150 nan 0.000 0.446 50 I N -1.467 119.092 120.570 -0.017 0.000 3.035 50 I HA 0.126 4.296 4.170 -0.000 0.000 0.271 50 I C 1.709 177.821 176.117 -0.009 0.000 1.190 50 I CA 1.340 62.630 61.300 -0.017 0.000 1.472 50 I CB -1.175 36.818 38.000 -0.012 0.000 1.116 50 I HN 0.500 nan 8.210 nan 0.000 0.443 51 G N 3.038 111.834 108.800 -0.006 0.000 2.149 51 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.235 51 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.235 51 G C 0.334 175.232 174.900 -0.003 0.000 1.018 51 G CA 0.489 45.586 45.100 -0.004 0.000 0.728 51 G HN 0.578 nan 8.290 nan 0.000 0.508 52 R N -2.273 118.225 120.500 -0.004 0.000 2.766 52 R HA 0.531 4.871 4.340 -0.000 0.000 0.270 52 R C -1.114 175.184 176.300 -0.004 0.000 1.035 52 R CA -1.082 55.016 56.100 -0.003 0.000 0.911 52 R CB 0.260 30.559 30.300 -0.002 0.000 1.243 52 R HN -0.015 nan 8.270 nan 0.000 0.460 53 N N 0.881 119.579 118.700 -0.004 0.000 2.448 53 N HA 0.059 4.798 4.740 -0.000 0.000 0.250 53 N C 0.552 176.060 175.510 -0.004 0.000 1.136 53 N CA 0.254 53.301 53.050 -0.005 0.000 0.953 53 N CB 1.395 39.880 38.487 -0.005 0.000 1.251 53 N HN 0.677 nan 8.380 nan 0.000 0.502 54 T N -0.452 114.099 114.554 -0.004 0.000 2.978 54 T HA -0.009 4.341 4.350 -0.000 0.000 0.262 54 T C 0.939 175.638 174.700 -0.002 0.000 1.063 54 T CA 0.233 62.332 62.100 -0.001 0.000 1.140 54 T CB -0.144 68.724 68.868 0.001 0.000 0.886 54 T HN 0.475 nan 8.240 nan 0.000 0.470 55 N N 0.904 119.600 118.700 -0.008 0.000 2.747 55 N HA -0.146 4.594 4.740 -0.000 0.000 0.249 55 N C 0.883 176.388 175.510 -0.008 0.000 1.107 55 N CA 1.455 54.499 53.050 -0.009 0.000 0.707 55 N CB -1.557 36.927 38.487 -0.005 0.000 1.054 55 N HN 1.153 nan 8.380 nan 0.000 0.555 56 G N -2.847 105.947 108.800 -0.011 0.000 2.162 56 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 56 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 56 G C -0.111 174.801 174.900 0.019 0.000 0.976 56 G CA 0.395 45.492 45.100 -0.006 0.000 0.655 56 G HN 0.886 nan 8.290 nan 0.000 0.533 57 V N 1.624 121.550 119.914 0.019 0.000 2.638 57 V HA 0.781 4.901 4.120 -0.000 0.000 0.306 57 V C 0.415 176.524 176.094 0.026 0.000 1.052 57 V CA -0.415 61.903 62.300 0.029 0.000 0.885 57 V CB 1.928 33.765 31.823 0.024 0.000 0.999 57 V HN 0.744 nan 8.190 nan 0.000 0.424 58 I N 0.986 121.577 120.570 0.033 0.000 3.206 58 I HA 0.900 5.070 4.170 -0.000 0.000 0.313 58 I C 0.261 176.394 176.117 0.026 0.000 1.103 58 I CA -0.613 60.703 61.300 0.027 0.000 0.985 58 I CB 2.538 40.556 38.000 0.030 0.000 1.240 58 I HN 0.658 nan 8.210 nan 0.000 0.464 59 T N -0.972 113.594 114.554 0.021 0.000 2.862 59 T HA 0.305 4.655 4.350 -0.000 0.000 0.276 59 T C 0.810 175.524 174.700 0.023 0.000 0.974 59 T CA -0.377 61.735 62.100 0.019 0.000 0.966 59 T CB 1.676 70.552 68.868 0.013 0.000 1.072 59 T HN 0.905 nan 8.240 nan 0.000 0.538 60 K N 0.207 120.619 120.400 0.019 0.000 2.063 60 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 60 K C 1.492 178.108 176.600 0.027 0.000 1.048 60 K CA 2.106 58.406 56.287 0.021 0.000 0.928 60 K CB -0.463 32.045 32.500 0.012 0.000 0.713 60 K HN 0.649 nan 8.250 nan 0.000 0.442 61 D N 0.420 120.832 120.400 0.021 0.000 2.117 61 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 61 D C 1.648 177.966 176.300 0.029 0.000 0.987 61 D CA 1.309 55.323 54.000 0.023 0.000 0.829 61 D CB -0.007 40.800 40.800 0.013 0.000 0.961 61 D HN 0.357 nan 8.370 nan 0.000 0.460 62 E N 0.374 120.589 120.200 0.024 0.000 2.077 62 E HA -0.164 4.185 4.350 -0.000 0.000 0.193 62 E C 2.104 178.725 176.600 0.034 0.000 0.989 62 E CA 1.001 57.413 56.400 0.021 0.000 0.800 62 E CB -0.106 29.601 29.700 0.013 0.000 0.746 62 E HN 0.238 nan 8.360 nan 0.000 0.452 63 A N 1.491 124.339 122.820 0.047 0.000 1.883 63 A HA -0.285 4.034 4.320 -0.000 0.000 0.217 63 A C 1.961 179.620 177.584 0.125 0.000 1.186 63 A CA 1.754 53.833 52.037 0.071 0.000 0.624 63 A CB -0.517 18.518 19.000 0.058 0.000 0.822 63 A HN 0.186 nan 8.150 nan 0.000 0.444 64 E N -0.760 119.514 120.200 0.124 0.000 2.110 64 E HA -0.223 4.126 4.350 -0.000 0.000 0.193 64 E C 2.088 178.805 176.600 0.195 0.000 0.988 64 E CA 1.479 57.999 56.400 0.200 0.000 0.804 64 E CB -0.102 29.672 29.700 0.124 0.000 0.745 64 E HN 0.682 nan 8.360 nan 0.000 0.458 65 K N 1.108 121.574 120.400 0.109 0.000 2.057 65 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 65 K C 2.006 178.660 176.600 0.091 0.000 1.050 65 K CA 0.857 57.191 56.287 0.077 0.000 0.935 65 K CB -0.069 32.452 32.500 0.035 0.000 0.715 65 K HN 0.033 nan 8.250 nan 0.000 0.439 66 L N 0.084 121.350 121.223 0.071 0.000 2.042 66 L HA -0.160 4.179 4.340 -0.000 0.000 0.210 66 L C 2.418 179.429 176.870 0.234 0.000 1.076 66 L CA 1.236 56.095 54.840 0.032 0.000 0.749 66 L CB -0.613 41.355 42.059 -0.150 0.000 0.893 66 L HN 0.221 nan 8.230 nan 0.000 0.432 67 F N 1.347 121.383 119.950 0.144 0.000 2.134 67 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 67 F C 2.177 178.163 175.800 0.311 0.000 1.097 67 F CA 1.545 59.705 58.000 0.267 0.000 1.264 67 F CB -0.515 38.632 39.000 0.246 0.000 1.001 67 F HN 0.048 nan 8.300 nan 0.000 0.479 68 N N 0.330 119.180 118.700 0.251 0.000 2.043 68 N HA -0.215 4.525 4.740 -0.000 0.000 0.193 68 N C 1.851 177.439 175.510 0.129 0.000 1.037 68 N CA 1.925 55.070 53.050 0.158 0.000 0.851 68 N CB -0.344 38.199 38.487 0.094 0.000 1.027 68 N HN 0.451 nan 8.380 nan 0.000 0.422 69 Q N -0.253 119.620 119.800 0.123 0.000 2.124 69 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 69 Q C 0.964 177.031 176.000 0.112 0.000 0.977 69 Q CA 1.226 57.086 55.803 0.094 0.000 0.850 69 Q CB 0.002 28.784 28.738 0.073 0.000 0.901 69 Q HN 0.416 nan 8.270 nan 0.000 0.429 70 D N -0.323 120.189 120.400 0.186 0.000 2.183 70 D HA -0.090 4.550 4.640 -0.000 0.000 0.203 70 D C 1.898 178.324 176.300 0.210 0.000 0.969 70 D CA 0.663 54.788 54.000 0.208 0.000 0.842 70 D CB 0.029 41.043 40.800 0.356 0.000 0.957 70 D HN 0.030 nan 8.370 nan 0.000 0.484 71 V N 0.867 120.862 119.914 0.135 0.000 2.307 71 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 71 V C 2.057 178.131 176.094 -0.033 0.000 1.045 71 V CA 1.649 63.922 62.300 -0.045 0.000 1.024 71 V CB -0.373 31.117 31.823 -0.554 0.000 0.651 71 V HN 0.066 nan 8.190 nan 0.000 0.449 72 D N 0.217 120.619 120.400 0.003 0.000 2.133 72 D HA -0.183 4.456 4.640 -0.000 0.000 0.195 72 D C 2.135 178.434 176.300 -0.001 0.000 0.997 72 D CA 1.657 55.664 54.000 0.012 0.000 0.840 72 D CB -0.173 40.650 40.800 0.039 0.000 0.947 72 D HN 0.389 nan 8.370 nan 0.000 0.452 73 A N 0.264 123.091 122.820 0.012 0.000 1.933 73 A HA 0.004 4.323 4.320 -0.000 0.000 0.218 73 A C 2.312 179.878 177.584 -0.030 0.000 1.175 73 A CA 2.189 54.221 52.037 -0.008 0.000 0.628 73 A CB -0.927 18.072 19.000 -0.001 0.000 0.814 73 A HN 0.301 nan 8.150 nan 0.000 0.444 74 A N -0.420 122.392 122.820 -0.013 0.000 1.877 74 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 74 A C 2.236 179.771 177.584 -0.081 0.000 1.186 74 A CA 1.841 53.863 52.037 -0.024 0.000 0.620 74 A CB -1.053 17.990 19.000 0.071 0.000 0.822 74 A HN 0.416 nan 8.150 nan 0.000 0.443 75 V N 0.629 120.491 119.914 -0.086 0.000 2.255 75 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 75 V C 2.684 178.677 176.094 -0.169 0.000 1.051 75 V CA 2.200 64.410 62.300 -0.151 0.000 1.018 75 V CB -0.890 30.880 31.823 -0.088 0.000 0.641 75 V HN 0.489 nan 8.190 nan 0.000 0.445 76 R N 0.527 120.967 120.500 -0.100 0.000 2.148 76 R HA -0.034 4.306 4.340 -0.000 0.000 0.227 76 R C 2.450 178.692 176.300 -0.097 0.000 1.103 76 R CA 1.279 57.327 56.100 -0.087 0.000 0.983 76 R CB -1.176 29.095 30.300 -0.048 0.000 0.874 76 R HN 0.588 nan 8.270 nan 0.000 0.451 77 G N 1.648 110.391 108.800 -0.096 0.000 2.440 77 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 77 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 77 G C 1.603 176.432 174.900 -0.118 0.000 1.154 77 G CA 0.436 45.481 45.100 -0.092 0.000 0.767 77 G HN 0.187 nan 8.290 nan 0.000 0.552 78 I N 0.435 120.898 120.570 -0.178 0.000 2.127 78 I HA -0.168 4.002 4.170 -0.000 0.000 0.241 78 I C 2.696 178.690 176.117 -0.205 0.000 1.075 78 I CA 0.916 62.075 61.300 -0.235 0.000 1.334 78 I CB -0.203 37.528 38.000 -0.449 0.000 1.040 78 I HN 0.126 nan 8.210 nan 0.000 0.405 79 L N 0.009 121.100 121.223 -0.220 0.000 2.191 79 L HA -0.169 4.170 4.340 -0.000 0.000 0.212 79 L C 2.474 179.300 176.870 -0.073 0.000 1.103 79 L CA 1.182 55.940 54.840 -0.136 0.000 0.769 79 L CB -0.571 41.424 42.059 -0.106 0.000 0.908 79 L HN 0.233 nan 8.230 nan 0.000 0.438 80 R N -0.532 119.924 120.500 -0.074 0.000 2.246 80 R HA 0.040 4.380 4.340 -0.000 0.000 0.199 80 R C 0.759 177.035 176.300 -0.041 0.000 0.984 80 R CA -0.053 56.019 56.100 -0.047 0.000 1.015 80 R CB -0.129 30.144 30.300 -0.044 0.000 0.930 80 R HN 0.261 nan 8.270 nan 0.000 0.475 81 N N 0.811 119.481 118.700 -0.051 0.000 2.434 81 N HA 0.102 4.841 4.740 -0.000 0.000 0.272 81 N C 0.392 175.889 175.510 -0.021 0.000 1.040 81 N CA 0.098 53.127 53.050 -0.036 0.000 0.956 81 N CB 1.788 40.248 38.487 -0.045 0.000 1.108 81 N HN -0.003 nan 8.380 nan 0.000 0.481 82 A N 4.404 127.218 122.820 -0.011 0.000 2.015 82 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 82 A C 1.859 179.447 177.584 0.006 0.000 1.163 82 A CA 1.369 53.405 52.037 -0.002 0.000 0.646 82 A CB -0.022 18.977 19.000 -0.001 0.000 0.806 82 A HN 0.772 nan 8.150 nan 0.000 0.448 83 K N -1.142 119.262 120.400 0.007 0.000 2.211 83 K HA 0.228 4.547 4.320 -0.000 0.000 0.201 83 K C 1.962 178.576 176.600 0.024 0.000 1.052 83 K CA 0.954 57.251 56.287 0.017 0.000 0.973 83 K CB -0.118 32.394 32.500 0.019 0.000 0.766 83 K HN 0.433 nan 8.250 nan 0.000 0.466 84 M N 0.455 120.063 119.600 0.013 0.000 2.160 84 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 84 M C 2.200 178.530 176.300 0.051 0.000 1.073 84 M CA 1.244 56.558 55.300 0.022 0.000 1.142 84 M CB -0.110 32.480 32.600 -0.017 0.000 1.358 84 M HN -0.020 nan 8.290 nan 0.000 0.422 85 K N 0.867 121.281 120.400 0.024 0.000 2.052 85 K HA -0.202 4.118 4.320 -0.000 0.000 0.215 85 K C -1.060 175.614 176.600 0.122 0.000 1.053 85 K CA 2.146 58.466 56.287 0.055 0.000 0.934 85 K CB -1.015 31.499 32.500 0.023 0.000 0.717 85 K HN 0.148 nan 8.250 nan 0.000 0.450 86 P HA -0.095 nan 4.420 nan 0.000 0.221 86 P C 1.285 178.638 177.300 0.087 0.000 1.150 86 P CA 0.890 64.035 63.100 0.075 0.000 0.800 86 P CB 0.053 31.780 31.700 0.046 0.000 0.787 87 V N -0.881 119.093 119.914 0.101 0.000 2.270 87 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 87 V C 2.457 178.640 176.094 0.148 0.000 1.043 87 V CA 1.740 64.106 62.300 0.111 0.000 1.014 87 V CB -1.580 30.306 31.823 0.106 0.000 0.645 87 V HN -0.003 nan 8.190 nan 0.000 0.447 88 Y N 1.484 121.801 120.300 0.029 0.000 2.165 88 Y HA -0.261 4.288 4.550 -0.002 0.000 0.286 88 Y C 2.269 178.184 175.900 0.026 0.000 1.155 88 Y CA 2.075 60.188 58.100 0.023 0.000 1.164 88 Y CB -0.288 38.176 38.460 0.006 0.000 0.978 88 Y HN 0.302 nan 8.280 nan 0.000 0.513 89 D N -0.889 119.601 120.400 0.151 0.000 2.264 89 D HA -0.126 4.513 4.640 -0.000 0.000 0.208 89 D C 2.301 178.601 176.300 -0.001 0.000 0.966 89 D CA 1.363 55.396 54.000 0.055 0.000 0.864 89 D CB -0.285 40.575 40.800 0.099 0.000 0.933 89 D HN 0.491 nan 8.370 nan 0.000 0.499 90 S N -1.120 114.592 115.700 0.021 0.000 2.527 90 S HA 0.059 4.529 4.470 -0.000 0.000 0.222 90 S C 0.991 175.611 174.600 0.034 0.000 0.985 90 S CA -0.066 58.152 58.200 0.030 0.000 0.921 90 S CB 0.085 63.313 63.200 0.048 0.000 0.772 90 S HN 0.043 nan 8.310 nan 0.000 0.529 91 M N 2.681 122.271 119.600 -0.017 0.000 2.494 91 M HA 0.356 4.835 4.480 -0.000 0.000 0.300 91 M C 0.041 176.280 176.300 -0.102 0.000 1.189 91 M CA -0.835 54.455 55.300 -0.015 0.000 0.982 91 M CB 0.862 33.431 32.600 -0.051 0.000 1.534 91 M HN 0.308 nan 8.290 nan 0.000 0.488 92 D N 0.646 120.981 120.400 -0.107 0.000 2.433 92 D HA 0.246 4.886 4.640 -0.000 0.000 0.255 92 D C 0.594 176.779 176.300 -0.191 0.000 1.226 92 D CA -0.352 53.567 54.000 -0.135 0.000 1.015 92 D CB 0.957 41.676 40.800 -0.136 0.000 1.091 92 D HN 0.648 nan 8.370 nan 0.000 0.527 93 A N 0.389 123.117 122.820 -0.153 0.000 1.902 93 A HA -0.092 4.227 4.320 -0.000 0.000 0.217 93 A C 2.383 179.865 177.584 -0.169 0.000 1.181 93 A CA 1.412 53.373 52.037 -0.128 0.000 0.623 93 A CB -0.895 18.081 19.000 -0.040 0.000 0.818 93 A HN 0.420 nan 8.150 nan 0.000 0.443 94 V N 0.023 119.769 119.914 -0.280 0.000 2.307 94 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 94 V C 2.642 178.436 176.094 -0.501 0.000 1.045 94 V CA 2.243 64.212 62.300 -0.551 0.000 1.024 94 V CB -0.800 30.583 31.823 -0.734 0.000 0.651 94 V HN 0.527 nan 8.190 nan 0.000 0.449 95 R N -0.369 119.890 120.500 -0.402 0.000 2.092 95 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 95 R C 2.530 178.703 176.300 -0.211 0.000 1.119 95 R CA 1.175 57.073 56.100 -0.336 0.000 0.970 95 R CB -0.353 29.703 30.300 -0.406 0.000 0.864 95 R HN 0.460 nan 8.270 nan 0.000 0.440 96 R N 0.531 120.897 120.500 -0.224 0.000 2.103 96 R HA -0.155 4.185 4.340 -0.000 0.000 0.242 96 R C 2.365 178.667 176.300 0.004 0.000 1.142 96 R CA 1.622 57.610 56.100 -0.186 0.000 0.960 96 R CB -0.457 29.597 30.300 -0.410 0.000 0.858 96 R HN 0.223 nan 8.270 nan 0.000 0.439 97 A N 1.093 123.888 122.820 -0.042 0.000 1.908 97 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 97 A C 2.371 179.958 177.584 0.004 0.000 1.181 97 A CA 1.834 53.886 52.037 0.025 0.000 0.627 97 A CB -0.724 18.361 19.000 0.141 0.000 0.818 97 A HN 0.441 nan 8.150 nan 0.000 0.445 98 A N -0.878 121.900 122.820 -0.070 0.000 1.908 98 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 98 A C 2.280 179.880 177.584 0.026 0.000 1.181 98 A CA 1.949 53.984 52.037 -0.004 0.000 0.627 98 A CB -0.504 18.480 19.000 -0.027 0.000 0.818 98 A HN 0.608 nan 8.150 nan 0.000 0.445 99 M N -0.581 119.036 119.600 0.029 0.000 2.132 99 M HA -0.082 4.397 4.480 -0.000 0.000 0.263 99 M C 1.935 178.254 176.300 0.032 0.000 1.065 99 M CA 1.660 56.984 55.300 0.041 0.000 1.122 99 M CB -0.311 32.367 32.600 0.129 0.000 1.365 99 M HN 0.448 nan 8.290 nan 0.000 0.411 100 I N 0.307 120.921 120.570 0.074 0.000 2.163 100 I HA -0.363 3.806 4.170 -0.000 0.000 0.243 100 I C 2.366 178.513 176.117 0.050 0.000 1.085 100 I CA 1.237 62.562 61.300 0.043 0.000 1.347 100 I CB -0.965 37.056 38.000 0.035 0.000 1.044 100 I HN 0.458 nan 8.210 nan 0.000 0.408 101 N N 1.352 120.077 118.700 0.042 0.000 2.060 101 N HA -0.236 4.504 4.740 -0.000 0.000 0.195 101 N C 1.951 177.519 175.510 0.097 0.000 1.028 101 N CA 2.002 55.097 53.050 0.075 0.000 0.861 101 N CB -0.163 38.391 38.487 0.111 0.000 1.029 101 N HN 0.295 nan 8.380 nan 0.000 0.428 102 M N -0.142 119.445 119.600 -0.021 0.000 2.080 102 M HA -0.155 4.325 4.480 -0.000 0.000 0.260 102 M C 2.301 178.497 176.300 -0.174 0.000 1.068 102 M CA 1.237 56.406 55.300 -0.219 0.000 1.109 102 M CB -0.343 31.980 32.600 -0.462 0.000 1.342 102 M HN -0.055 nan 8.290 nan 0.000 0.405 103 V N -0.067 119.785 119.914 -0.103 0.000 2.343 103 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 103 V C 2.134 178.230 176.094 0.004 0.000 1.051 103 V CA 1.948 64.201 62.300 -0.080 0.000 1.036 103 V CB -0.747 31.030 31.823 -0.076 0.000 0.654 103 V HN 0.381 nan 8.190 nan 0.000 0.451 104 F N 0.515 120.427 119.950 -0.064 0.000 2.126 104 F HA -0.282 4.245 4.527 -0.001 0.000 0.299 104 F C 2.600 178.404 175.800 0.006 0.000 1.096 104 F CA 2.471 60.465 58.000 -0.011 0.000 1.255 104 F CB -0.112 38.907 39.000 0.031 0.000 0.997 104 F HN 0.140 nan 8.300 nan 0.000 0.479 105 Q N -0.014 119.941 119.800 0.257 0.000 2.096 105 Q HA -0.150 4.189 4.340 -0.000 0.000 0.197 105 Q C 1.993 178.015 176.000 0.037 0.000 0.964 105 Q CA 1.717 57.634 55.803 0.190 0.000 0.838 105 Q CB -0.046 28.835 28.738 0.238 0.000 0.906 105 Q HN 0.641 nan 8.270 nan 0.000 0.444 106 M N -2.509 117.061 119.600 -0.050 0.000 2.308 106 M HA 0.384 4.864 4.480 -0.000 0.000 0.269 106 M C 0.470 176.718 176.300 -0.086 0.000 1.040 106 M CA 0.636 55.890 55.300 -0.077 0.000 1.024 106 M CB 1.251 33.775 32.600 -0.126 0.000 1.465 106 M HN 0.077 nan 8.290 nan 0.000 0.517 107 G N 1.986 110.723 108.800 -0.104 0.000 2.716 107 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.686 107 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.686 107 G C -0.122 174.720 174.900 -0.096 0.000 1.337 107 G CA 0.051 45.091 45.100 -0.101 0.000 0.829 107 G HN 0.546 nan 8.290 nan 0.000 0.599 108 E N -0.276 119.873 120.200 -0.085 0.000 2.130 108 E HA -0.205 4.144 4.350 -0.000 0.000 0.196 108 E C 2.669 179.236 176.600 -0.056 0.000 0.998 108 E CA 2.377 58.732 56.400 -0.076 0.000 0.806 108 E CB -0.155 29.506 29.700 -0.066 0.000 0.738 108 E HN 0.749 nan 8.360 nan 0.000 0.459 109 T N -0.657 113.870 114.554 -0.044 0.000 2.545 109 T HA -0.173 4.176 4.350 -0.000 0.000 0.261 109 T C 1.918 176.621 174.700 0.005 0.000 1.097 109 T CA 1.187 63.276 62.100 -0.018 0.000 1.189 109 T CB -1.330 67.525 68.868 -0.022 0.000 0.863 109 T HN 0.342 nan 8.240 nan 0.000 0.405 110 G N 1.443 110.244 108.800 0.001 0.000 2.599 110 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 110 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 110 G C 1.741 176.673 174.900 0.052 0.000 1.193 110 G CA 1.472 46.600 45.100 0.045 0.000 0.778 110 G HN 0.462 nan 8.290 nan 0.000 0.589 111 V N 1.585 121.417 119.914 -0.137 0.000 2.407 111 V HA -0.112 4.008 4.120 -0.000 0.000 0.248 111 V C 3.295 179.367 176.094 -0.037 0.000 1.055 111 V CA 1.944 64.085 62.300 -0.266 0.000 1.049 111 V CB -0.930 30.706 31.823 -0.312 0.000 0.662 111 V HN 0.517 nan 8.190 nan 0.000 0.455 112 A N 0.577 123.402 122.820 0.008 0.000 2.125 112 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 112 A C 2.114 179.765 177.584 0.112 0.000 1.156 112 A CA 1.443 53.508 52.037 0.046 0.000 0.671 112 A CB -0.753 18.256 19.000 0.016 0.000 0.794 112 A HN 0.576 nan 8.150 nan 0.000 0.459 113 G N -2.350 106.560 108.800 0.184 0.000 3.262 113 G HA2 0.292 4.252 3.960 -0.000 0.000 0.228 113 G HA3 0.292 4.252 3.960 -0.000 0.000 0.228 113 G C 0.059 175.064 174.900 0.175 0.000 1.197 113 G CA -0.084 45.120 45.100 0.173 0.000 0.819 113 G HN 0.313 nan 8.290 nan 0.000 0.531 114 F N 0.755 120.700 119.950 -0.008 0.000 2.942 114 F HA 0.289 4.815 4.527 -0.002 0.000 0.324 114 F C 1.850 177.655 175.800 0.008 0.000 1.265 114 F CA -0.793 57.209 58.000 0.004 0.000 1.255 114 F CB 0.259 39.250 39.000 -0.014 0.000 1.048 114 F HN -0.059 nan 8.300 nan 0.000 0.512 115 T N -0.265 114.355 114.554 0.111 0.000 2.684 115 T HA -0.209 4.140 4.350 -0.000 0.000 0.267 115 T C 2.073 176.808 174.700 0.059 0.000 1.036 115 T CA 1.779 63.923 62.100 0.073 0.000 1.148 115 T CB -0.039 68.850 68.868 0.035 0.000 0.863 115 T HN 0.285 nan 8.240 nan 0.000 0.436 116 N N 1.213 119.934 118.700 0.034 0.000 2.104 116 N HA -0.064 4.675 4.740 -0.000 0.000 0.190 116 N C 2.171 177.710 175.510 0.049 0.000 1.024 116 N CA 1.368 54.432 53.050 0.023 0.000 0.853 116 N CB -0.543 37.942 38.487 -0.003 0.000 1.008 116 N HN 0.359 nan 8.380 nan 0.000 0.424 117 S N 1.504 117.261 115.700 0.094 0.000 2.382 117 S HA -0.018 4.452 4.470 -0.000 0.000 0.228 117 S C 2.056 176.729 174.600 0.121 0.000 1.027 117 S CA 0.893 59.174 58.200 0.136 0.000 0.991 117 S CB -0.172 63.175 63.200 0.246 0.000 0.823 117 S HN 0.317 nan 8.310 nan 0.000 0.469 118 M N 1.634 121.307 119.600 0.123 0.000 2.117 118 M HA -0.079 4.401 4.480 -0.000 0.000 0.262 118 M C 2.218 178.549 176.300 0.052 0.000 1.065 118 M CA 1.354 56.711 55.300 0.095 0.000 1.114 118 M CB -0.942 31.708 32.600 0.083 0.000 1.361 118 M HN 0.306 nan 8.290 nan 0.000 0.408 119 R N 0.435 120.955 120.500 0.033 0.000 2.081 119 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 119 R C 2.196 178.475 176.300 -0.035 0.000 1.131 119 R CA 1.454 57.554 56.100 -0.000 0.000 0.960 119 R CB -0.532 29.765 30.300 -0.006 0.000 0.856 119 R HN 0.374 nan 8.270 nan 0.000 0.436 120 M N 0.190 119.772 119.600 -0.031 0.000 2.159 120 M HA -0.130 4.349 4.480 -0.000 0.000 0.263 120 M C 2.377 178.581 176.300 -0.159 0.000 1.063 120 M CA 1.682 56.931 55.300 -0.085 0.000 1.110 120 M CB -0.161 32.414 32.600 -0.043 0.000 1.374 120 M HN 0.133 nan 8.290 nan 0.000 0.411 121 M N -0.519 119.050 119.600 -0.052 0.000 2.117 121 M HA -0.262 4.218 4.480 -0.000 0.000 0.262 121 M C 2.304 178.509 176.300 -0.158 0.000 1.065 121 M CA 1.794 57.072 55.300 -0.037 0.000 1.114 121 M CB -0.360 32.356 32.600 0.193 0.000 1.361 121 M HN 0.285 nan 8.290 nan 0.000 0.408 122 Q N 0.258 120.019 119.800 -0.066 0.000 2.226 122 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 122 Q C 1.570 177.487 176.000 -0.139 0.000 0.975 122 Q CA 1.432 57.199 55.803 -0.059 0.000 0.866 122 Q CB 0.071 28.802 28.738 -0.012 0.000 0.915 122 Q HN 0.557 nan 8.270 nan 0.000 0.440 123 Q N -0.017 119.665 119.800 -0.196 0.000 2.444 123 Q HA 0.011 4.351 4.340 -0.000 0.000 0.206 123 Q C -0.440 175.333 176.000 -0.379 0.000 0.948 123 Q CA 0.374 56.042 55.803 -0.225 0.000 0.946 123 Q CB 0.432 29.058 28.738 -0.188 0.000 1.027 123 Q HN 0.205 nan 8.270 nan 0.000 0.513 124 K N 0.022 120.001 120.400 -0.702 0.000 3.167 124 K HA -0.199 4.121 4.320 -0.000 0.000 0.272 124 K C -0.792 175.063 176.600 -1.242 0.000 1.137 124 K CA 0.530 55.998 56.287 -1.366 0.000 0.800 124 K CB -1.560 30.530 32.500 -0.684 0.000 1.253 124 K HN 0.234 nan 8.250 nan 0.000 0.497 125 R N 0.334 120.341 120.500 -0.822 0.000 3.070 125 R HA 0.135 4.475 4.340 -0.000 0.000 0.252 125 R C 0.757 176.873 176.300 -0.307 0.000 1.370 125 R CA -0.391 55.434 56.100 -0.458 0.000 1.482 125 R CB -0.162 29.992 30.300 -0.244 0.000 1.220 125 R HN 0.260 nan 8.270 nan 0.000 0.622 126 W N 0.915 122.218 121.300 0.005 0.000 2.332 126 W HA -0.189 4.471 4.660 0.001 0.000 0.321 126 W C 1.223 177.750 176.519 0.013 0.000 1.219 126 W CA 0.837 58.186 57.345 0.008 0.000 1.277 126 W CB -0.106 29.354 29.460 -0.001 0.000 1.161 126 W HN 0.406 nan 8.180 nan 0.000 0.476 127 D N 0.016 120.534 120.400 0.197 0.000 2.144 127 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 127 D C 1.781 178.128 176.300 0.079 0.000 0.984 127 D CA 1.651 55.723 54.000 0.120 0.000 0.834 127 D CB -0.346 40.504 40.800 0.083 0.000 0.955 127 D HN 0.271 nan 8.370 nan 0.000 0.465 128 E N 0.264 120.493 120.200 0.048 0.000 2.028 128 E HA -0.116 4.233 4.350 -0.000 0.000 0.191 128 E C 2.165 178.796 176.600 0.051 0.000 0.988 128 E CA 0.999 57.415 56.400 0.027 0.000 0.799 128 E CB -0.129 29.566 29.700 -0.009 0.000 0.755 128 E HN 0.230 nan 8.360 nan 0.000 0.447 129 A N 1.411 124.276 122.820 0.075 0.000 1.940 129 A HA -0.198 4.121 4.320 -0.000 0.000 0.219 129 A C 2.367 180.039 177.584 0.147 0.000 1.176 129 A CA 1.817 53.925 52.037 0.119 0.000 0.631 129 A CB -0.730 18.377 19.000 0.178 0.000 0.814 129 A HN 0.309 nan 8.150 nan 0.000 0.446 130 A N -0.702 122.208 122.820 0.150 0.000 1.902 130 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 130 A C 2.242 179.863 177.584 0.062 0.000 1.181 130 A CA 1.794 53.908 52.037 0.128 0.000 0.623 130 A CB -0.868 18.203 19.000 0.117 0.000 0.818 130 A HN 0.387 nan 8.150 nan 0.000 0.443 131 V N 0.973 120.909 119.914 0.036 0.000 2.307 131 V HA -0.254 3.865 4.120 -0.000 0.000 0.245 131 V C 2.501 178.586 176.094 -0.016 0.000 1.045 131 V CA 2.095 64.387 62.300 -0.012 0.000 1.024 131 V CB -0.893 30.924 31.823 -0.009 0.000 0.651 131 V HN 0.729 nan 8.190 nan 0.000 0.449 132 N N 0.201 118.915 118.700 0.024 0.000 2.104 132 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 132 N C 1.844 177.398 175.510 0.073 0.000 1.024 132 N CA 1.483 54.551 53.050 0.031 0.000 0.853 132 N CB -0.091 38.422 38.487 0.043 0.000 1.008 132 N HN 0.422 nan 8.380 nan 0.000 0.424 133 L N 0.612 121.934 121.223 0.165 0.000 2.275 133 L HA -0.061 4.279 4.340 -0.000 0.000 0.215 133 L C 2.372 179.407 176.870 0.275 0.000 1.119 133 L CA 0.795 55.849 54.840 0.357 0.000 0.790 133 L CB -0.254 42.097 42.059 0.488 0.000 0.919 133 L HN 0.161 nan 8.230 nan 0.000 0.443 134 A N -0.566 122.235 122.820 -0.032 0.000 2.167 134 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 134 A C 1.228 178.612 177.584 -0.334 0.000 1.151 134 A CA 0.557 52.317 52.037 -0.461 0.000 0.735 134 A CB -0.176 18.328 19.000 -0.826 0.000 0.802 134 A HN 0.238 nan 8.150 nan 0.000 0.467 135 K N 1.898 122.232 120.400 -0.110 0.000 2.502 135 K HA 0.234 4.554 4.320 -0.000 0.000 0.244 135 K C -0.596 176.008 176.600 0.006 0.000 1.249 135 K CA 0.256 56.511 56.287 -0.054 0.000 1.193 135 K CB -0.256 32.211 32.500 -0.054 0.000 1.674 135 K HN 0.483 nan 8.250 nan 0.000 0.302 136 S N -0.968 114.793 115.700 0.103 0.000 2.550 136 S HA 0.261 4.731 4.470 -0.000 0.000 0.270 136 S C 0.563 175.311 174.600 0.247 0.000 1.145 136 S CA -1.132 57.164 58.200 0.160 0.000 0.852 136 S CB 2.173 65.573 63.200 0.334 0.000 1.119 136 S HN 0.507 nan 8.310 nan 0.000 0.465 137 R N 0.160 120.791 120.500 0.218 0.000 2.096 137 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 137 R C 1.824 178.304 176.300 0.301 0.000 1.127 137 R CA 2.042 58.270 56.100 0.213 0.000 0.968 137 R CB -0.504 29.904 30.300 0.181 0.000 0.861 137 R HN 0.806 nan 8.270 nan 0.000 0.440 138 W N 0.707 122.134 121.300 0.211 0.000 2.321 138 W HA -0.315 4.345 4.660 0.001 0.000 0.306 138 W C 1.827 178.476 176.519 0.217 0.000 1.217 138 W CA 1.952 59.433 57.345 0.227 0.000 1.257 138 W CB -0.777 28.881 29.460 0.330 0.000 1.145 138 W HN 0.251 nan 8.180 nan 0.000 0.509 139 Y N 1.397 121.701 120.300 0.007 0.000 2.263 139 Y HA -0.110 4.440 4.550 -0.000 0.000 0.292 139 Y C 2.116 177.917 175.900 -0.164 0.000 1.130 139 Y CA 2.514 60.421 58.100 -0.322 0.000 1.179 139 Y CB -0.944 37.419 38.460 -0.161 0.000 0.998 139 Y HN -0.017 nan 8.280 nan 0.000 0.532 140 N N -0.346 118.405 118.700 0.084 0.000 2.166 140 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 140 N C 1.663 177.129 175.510 -0.074 0.000 1.019 140 N CA 1.558 54.611 53.050 0.005 0.000 0.856 140 N CB -0.069 38.479 38.487 0.100 0.000 0.993 140 N HN 0.360 nan 8.380 nan 0.000 0.426 141 Q N -0.577 119.204 119.800 -0.032 0.000 2.089 141 Q HA 0.053 4.393 4.340 -0.000 0.000 0.195 141 Q C 0.605 176.555 176.000 -0.082 0.000 0.963 141 Q CA 1.148 56.934 55.803 -0.028 0.000 0.834 141 Q CB -0.155 28.612 28.738 0.048 0.000 0.906 141 Q HN 0.445 nan 8.270 nan 0.000 0.452 142 T N -1.730 112.741 114.554 -0.139 0.000 3.466 142 T HA 0.311 4.661 4.350 -0.000 0.000 0.297 142 T C -2.329 172.168 174.700 -0.338 0.000 1.640 142 T CA -1.634 60.369 62.100 -0.162 0.000 1.631 142 T CB 1.287 70.131 68.868 -0.040 0.000 0.928 142 T HN -0.105 nan 8.240 nan 0.000 0.688 143 P HA -0.074 nan 4.420 nan 0.000 0.216 143 P C 1.291 178.326 177.300 -0.442 0.000 1.153 143 P CA 1.068 63.780 63.100 -0.648 0.000 0.848 143 P CB 0.195 31.537 31.700 -0.596 0.000 0.787 144 N N -0.326 118.212 118.700 -0.271 0.000 2.120 144 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 144 N C 1.980 177.393 175.510 -0.162 0.000 1.024 144 N CA 0.904 53.842 53.050 -0.186 0.000 0.852 144 N CB -0.714 37.695 38.487 -0.130 0.000 1.003 144 N HN 0.164 nan 8.380 nan 0.000 0.424 145 R N 0.879 121.296 120.500 -0.139 0.000 2.062 145 R HA 0.040 4.380 4.340 -0.000 0.000 0.229 145 R C 1.981 178.234 176.300 -0.078 0.000 1.128 145 R CA 1.182 57.251 56.100 -0.051 0.000 0.960 145 R CB -0.278 30.047 30.300 0.041 0.000 0.855 145 R HN 0.153 nan 8.270 nan 0.000 0.432 146 A N 1.697 124.319 122.820 -0.329 0.000 1.917 146 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 146 A C 2.048 179.467 177.584 -0.274 0.000 1.182 146 A CA 1.955 53.571 52.037 -0.702 0.000 0.633 146 A CB -0.405 17.852 19.000 -1.237 0.000 0.819 146 A HN 0.385 nan 8.150 nan 0.000 0.448 147 K N -0.893 119.414 120.400 -0.155 0.000 2.057 147 K HA -0.110 4.209 4.320 -0.000 0.000 0.207 147 K C 2.335 178.929 176.600 -0.010 0.000 1.049 147 K CA 1.343 57.619 56.287 -0.018 0.000 0.931 147 K CB -0.204 32.281 32.500 -0.025 0.000 0.714 147 K HN 0.391 nan 8.250 nan 0.000 0.440 148 R N 0.600 121.065 120.500 -0.059 0.000 2.091 148 R HA -0.120 4.219 4.340 -0.000 0.000 0.238 148 R C 2.323 178.698 176.300 0.125 0.000 1.136 148 R CA 1.404 57.445 56.100 -0.098 0.000 0.959 148 R CB -0.439 29.652 30.300 -0.347 0.000 0.856 148 R HN 0.031 nan 8.270 nan 0.000 0.437 149 V N 1.229 121.280 119.914 0.228 0.000 2.307 149 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 149 V C 2.271 178.524 176.094 0.264 0.000 1.045 149 V CA 1.660 64.163 62.300 0.339 0.000 1.024 149 V CB -0.363 31.756 31.823 0.494 0.000 0.651 149 V HN 0.277 nan 8.190 nan 0.000 0.449 150 I N 0.116 120.838 120.570 0.253 0.000 2.226 150 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 150 I C 2.534 178.719 176.117 0.113 0.000 1.100 150 I CA 1.864 63.287 61.300 0.205 0.000 1.374 150 I CB -0.615 37.490 38.000 0.174 0.000 1.057 150 I HN 0.323 nan 8.210 nan 0.000 0.413 151 T N -0.084 114.519 114.554 0.082 0.000 2.788 151 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 151 T C 1.883 176.586 174.700 0.006 0.000 1.044 151 T CA 1.949 64.073 62.100 0.040 0.000 1.139 151 T CB -0.325 68.560 68.868 0.029 0.000 0.867 151 T HN 0.383 nan 8.240 nan 0.000 0.454 152 T N 1.837 116.413 114.554 0.036 0.000 2.746 152 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 152 T C 1.977 176.568 174.700 -0.180 0.000 1.039 152 T CA 1.248 63.310 62.100 -0.063 0.000 1.142 152 T CB -0.329 68.548 68.868 0.014 0.000 0.866 152 T HN 0.181 nan 8.240 nan 0.000 0.444 153 M N 1.185 120.729 119.600 -0.093 0.000 2.086 153 M HA 0.005 4.485 4.480 -0.000 0.000 0.261 153 M C 2.219 178.362 176.300 -0.263 0.000 1.067 153 M CA 1.564 56.773 55.300 -0.152 0.000 1.116 153 M CB -0.307 32.316 32.600 0.038 0.000 1.348 153 M HN -0.004 nan 8.290 nan 0.000 0.407 154 R N -0.944 119.504 120.500 -0.087 0.000 2.080 154 R HA -0.161 4.179 4.340 -0.000 0.000 0.236 154 R C 1.902 178.083 176.300 -0.198 0.000 1.137 154 R CA 2.316 58.393 56.100 -0.038 0.000 0.943 154 R CB -0.521 29.812 30.300 0.054 0.000 0.846 154 R HN 0.651 nan 8.270 nan 0.000 0.431 155 T N -4.038 110.398 114.554 -0.196 0.000 3.051 155 T HA 0.173 4.523 4.350 -0.000 0.000 0.255 155 T C 1.372 175.888 174.700 -0.306 0.000 1.085 155 T CA 0.579 62.562 62.100 -0.195 0.000 1.109 155 T CB 0.439 69.241 68.868 -0.110 0.000 0.921 155 T HN 0.453 nan 8.240 nan 0.000 0.488 156 G N 1.775 110.327 108.800 -0.414 0.000 2.153 156 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.252 156 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.252 156 G C 0.256 174.931 174.900 -0.375 0.000 0.994 156 G CA 0.786 45.617 45.100 -0.449 0.000 0.698 156 G HN 1.219 nan 8.290 nan 0.000 0.521 157 T N -4.514 109.855 114.554 -0.308 0.000 2.910 157 T HA 0.584 4.934 4.350 -0.000 0.000 0.287 157 T C 0.349 174.923 174.700 -0.209 0.000 1.050 157 T CA -0.533 61.428 62.100 -0.231 0.000 1.011 157 T CB 1.395 70.221 68.868 -0.069 0.000 1.195 157 T HN 0.298 nan 8.240 nan 0.000 0.540 158 W N 0.365 121.681 121.300 0.028 0.000 3.325 158 W HA 0.246 4.907 4.660 0.000 0.000 0.370 158 W C 0.797 177.388 176.519 0.121 0.000 1.169 158 W CA -0.626 56.772 57.345 0.088 0.000 1.874 158 W CB 0.062 29.551 29.460 0.048 0.000 1.076 158 W HN 0.733 nan 8.180 nan 0.000 0.684 159 D N 0.942 121.478 120.400 0.226 0.000 2.133 159 D HA -0.228 4.411 4.640 -0.000 0.000 0.195 159 D C 2.241 178.623 176.300 0.136 0.000 0.997 159 D CA 1.787 55.879 54.000 0.154 0.000 0.840 159 D CB -0.655 40.192 40.800 0.078 0.000 0.947 159 D HN 0.194 nan 8.370 nan 0.000 0.452 160 A N -0.489 122.406 122.820 0.125 0.000 2.125 160 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 160 A C 1.358 178.863 177.584 -0.131 0.000 1.156 160 A CA 0.924 52.942 52.037 -0.031 0.000 0.671 160 A CB -0.623 18.317 19.000 -0.100 0.000 0.794 160 A HN 0.296 nan 8.150 nan 0.000 0.459 161 Y N -0.430 119.951 120.300 0.135 0.000 2.467 161 Y HA 0.229 4.779 4.550 -0.001 0.000 0.250 161 Y C 1.046 176.980 175.900 0.055 0.000 1.155 161 Y CA -0.042 58.119 58.100 0.102 0.000 1.249 161 Y CB 0.330 38.870 38.460 0.134 0.000 1.146 161 Y HN 0.137 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.498 120.400 0.164 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 162 K CA 0.000 56.346 56.287 0.098 0.000 0.838 162 K CB 0.000 32.559 32.500 0.099 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543