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 1l93_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAMI DATA SEQUENCE NMVFQMGETG 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 0.000 175.753 176.300 -0.912 0.000 1.140 1 M CA 0.000 54.780 55.300 -0.866 0.000 0.988 1 M CB 0.000 31.728 32.600 -1.454 0.000 1.302 2 N N 1.942 120.193 118.700 -0.748 0.000 2.934 2 N HA 0.481 5.221 4.740 -0.001 0.000 0.253 2 N C -0.116 175.232 175.510 -0.269 0.000 1.466 2 N CA -0.712 52.117 53.050 -0.368 0.000 0.858 2 N CB 0.350 38.785 38.487 -0.087 0.000 1.459 2 N HN 0.617 nan 8.380 nan 0.000 0.532 3 I N -0.226 120.305 120.570 -0.066 0.000 2.194 3 I HA -0.082 4.088 4.170 -0.001 0.000 0.246 3 I C 1.165 177.146 176.117 -0.228 0.000 1.093 3 I CA 1.524 62.738 61.300 -0.144 0.000 1.355 3 I CB -0.534 37.352 38.000 -0.190 0.000 1.046 3 I HN 0.614 nan 8.210 nan 0.000 0.413 4 F N 0.906 120.766 119.950 -0.150 0.000 2.102 4 F HA -0.167 4.360 4.527 -0.001 0.000 0.298 4 F C 2.522 178.347 175.800 0.041 0.000 1.105 4 F CA 1.870 59.818 58.000 -0.087 0.000 1.239 4 F CB -0.775 38.148 39.000 -0.129 0.000 0.991 4 F HN 0.115 nan 8.300 nan 0.000 0.474 5 E N -0.256 120.006 120.200 0.103 0.000 2.150 5 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 5 E C 2.196 178.735 176.600 -0.101 0.000 0.985 5 E CA 1.047 57.440 56.400 -0.013 0.000 0.814 5 E CB -0.240 29.381 29.700 -0.132 0.000 0.752 5 E HN 0.424 nan 8.360 nan 0.000 0.466 6 M N 0.625 120.087 119.600 -0.230 0.000 2.077 6 M HA -0.168 4.311 4.480 -0.001 0.000 0.261 6 M C 2.113 178.322 176.300 -0.152 0.000 1.070 6 M CA 1.503 56.580 55.300 -0.372 0.000 1.125 6 M CB 0.010 32.343 32.600 -0.445 0.000 1.339 6 M HN 0.140 nan 8.290 nan 0.000 0.409 7 L N -0.290 120.875 121.223 -0.096 0.000 2.141 7 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 7 L C 2.582 179.420 176.870 -0.053 0.000 1.094 7 L CA 1.053 55.840 54.840 -0.088 0.000 0.763 7 L CB -0.548 41.382 42.059 -0.215 0.000 0.908 7 L HN 0.345 nan 8.230 nan 0.000 0.437 8 R N 0.671 121.178 120.500 0.011 0.000 2.115 8 R HA -0.121 4.218 4.340 -0.001 0.000 0.230 8 R C 2.008 178.288 176.300 -0.034 0.000 1.111 8 R CA 1.413 57.462 56.100 -0.084 0.000 0.976 8 R CB -0.324 29.971 30.300 -0.009 0.000 0.870 8 R HN 0.275 nan 8.270 nan 0.000 0.445 9 I N 0.335 120.920 120.570 0.026 0.000 2.286 9 I HA -0.197 3.972 4.170 -0.001 0.000 0.245 9 I C 1.355 177.528 176.117 0.094 0.000 1.104 9 I CA 1.310 62.656 61.300 0.078 0.000 1.397 9 I CB -0.192 37.914 38.000 0.176 0.000 1.072 9 I HN 0.174 nan 8.210 nan 0.000 0.417 10 D N 0.371 120.847 120.400 0.128 0.000 2.183 10 D HA -0.119 4.520 4.640 -0.001 0.000 0.203 10 D C 2.054 178.406 176.300 0.086 0.000 0.969 10 D CA 1.044 55.123 54.000 0.131 0.000 0.842 10 D CB 0.009 40.920 40.800 0.185 0.000 0.957 10 D HN 0.322 nan 8.370 nan 0.000 0.484 11 E N -0.095 120.133 120.200 0.047 0.000 2.340 11 E HA 0.228 4.578 4.350 -0.001 0.000 0.198 11 E C 1.347 177.955 176.600 0.014 0.000 0.961 11 E CA 0.496 56.936 56.400 0.067 0.000 0.905 11 E CB 0.828 30.572 29.700 0.074 0.000 0.884 11 E HN 0.182 nan 8.360 nan 0.000 0.491 12 G N 1.581 110.357 108.800 -0.039 0.000 2.741 12 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.222 12 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.222 12 G C -0.971 173.872 174.900 -0.097 0.000 1.364 12 G CA -0.143 44.915 45.100 -0.071 0.000 0.866 12 G HN 0.184 nan 8.290 nan 0.000 0.555 13 L N -0.234 120.930 121.223 -0.099 0.000 2.439 13 L HA 0.877 5.216 4.340 -0.001 0.000 0.270 13 L C -0.152 176.669 176.870 -0.082 0.000 0.972 13 L CA -0.638 54.155 54.840 -0.079 0.000 0.836 13 L CB 1.738 43.756 42.059 -0.068 0.000 1.255 13 L HN 0.788 nan 8.230 nan 0.000 0.404 14 R N 5.531 126.005 120.500 -0.044 0.000 2.532 14 R HA 0.478 4.818 4.340 -0.001 0.000 0.297 14 R C -0.067 176.281 176.300 0.080 0.000 0.984 14 R CA -0.678 55.399 56.100 -0.038 0.000 0.884 14 R CB 1.832 31.988 30.300 -0.241 0.000 1.182 14 R HN 0.724 nan 8.270 nan 0.000 0.442 15 L N 1.498 122.754 121.223 0.055 0.000 2.592 15 L HA 0.190 4.529 4.340 -0.001 0.000 0.227 15 L C 0.376 177.298 176.870 0.086 0.000 1.127 15 L CA 0.387 55.267 54.840 0.066 0.000 0.884 15 L CB -0.168 41.913 42.059 0.037 0.000 1.065 15 L HN 0.331 nan 8.230 nan 0.000 0.457 16 K N 0.643 121.115 120.400 0.121 0.000 2.375 16 K HA 0.454 4.773 4.320 -0.001 0.000 0.249 16 K C -0.380 176.350 176.600 0.217 0.000 0.942 16 K CA -0.577 55.786 56.287 0.127 0.000 0.806 16 K CB 1.601 34.156 32.500 0.092 0.000 1.227 16 K HN -0.122 nan 8.250 nan 0.000 0.430 17 I N 5.298 125.961 120.570 0.155 0.000 2.826 17 I HA -0.024 4.146 4.170 -0.001 0.000 0.295 17 I C -0.165 176.112 176.117 0.266 0.000 1.213 17 I CA 0.574 61.966 61.300 0.153 0.000 1.436 17 I CB -0.201 37.824 38.000 0.042 0.000 1.348 17 I HN 0.646 nan 8.210 nan 0.000 0.570 18 Y N 4.542 124.945 120.300 0.171 0.000 2.677 18 Y HA 0.661 5.210 4.550 -0.001 0.000 0.334 18 Y C -1.209 174.792 175.900 0.167 0.000 1.154 18 Y CA -1.593 56.599 58.100 0.152 0.000 1.070 18 Y CB 0.977 39.490 38.460 0.089 0.000 1.294 18 Y HN 0.258 nan 8.280 nan 0.000 0.475 19 K N 1.928 122.440 120.400 0.187 0.000 2.182 19 K HA 0.239 4.558 4.320 -0.001 0.000 0.262 19 K C -0.965 175.695 176.600 0.100 0.000 0.957 19 K CA -0.885 55.384 56.287 -0.029 0.000 0.842 19 K CB 1.337 33.777 32.500 -0.100 0.000 1.099 19 K HN 0.851 nan 8.250 nan 0.000 0.438 20 D N 0.353 120.735 120.400 -0.029 0.000 2.414 20 D HA -0.074 4.565 4.640 -0.001 0.000 0.259 20 D C 1.154 177.476 176.300 0.037 0.000 1.269 20 D CA -0.172 53.884 54.000 0.094 0.000 1.028 20 D CB 0.135 40.983 40.800 0.079 0.000 1.093 20 D HN 0.575 nan 8.370 nan 0.000 0.545 21 T N -2.867 111.720 114.554 0.056 0.000 2.929 21 T HA -0.139 4.211 4.350 -0.001 0.000 0.271 21 T C 1.031 175.690 174.700 -0.068 0.000 1.085 21 T CA 0.949 63.055 62.100 0.010 0.000 1.125 21 T CB -0.237 68.653 68.868 0.037 0.000 0.874 21 T HN 0.411 nan 8.240 nan 0.000 0.494 22 E N 0.718 120.832 120.200 -0.144 0.000 2.474 22 E HA 0.258 4.607 4.350 -0.001 0.000 0.195 22 E C 1.603 177.864 176.600 -0.565 0.000 1.039 22 E CA 0.547 56.752 56.400 -0.324 0.000 0.881 22 E CB 0.244 29.715 29.700 -0.383 0.000 0.970 22 E HN 0.743 nan 8.360 nan 0.000 0.486 23 G N 1.120 109.668 108.800 -0.420 0.000 2.157 23 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.239 23 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.239 23 G C -0.225 174.381 174.900 -0.490 0.000 0.982 23 G CA -0.043 44.807 45.100 -0.417 0.000 0.650 23 G HN 0.151 nan 8.290 nan 0.000 0.527 24 Y N -0.321 119.862 120.300 -0.195 0.000 2.320 24 Y HA 0.637 5.186 4.550 -0.001 0.000 0.324 24 Y C 0.713 176.446 175.900 -0.278 0.000 1.190 24 Y CA -1.872 56.081 58.100 -0.246 0.000 1.215 24 Y CB 0.440 38.824 38.460 -0.128 0.000 1.221 24 Y HN 0.135 nan 8.280 nan 0.000 0.486 25 Y N 1.495 121.841 120.300 0.077 0.000 2.650 25 Y HA 0.206 4.755 4.550 -0.001 0.000 0.331 25 Y C 0.593 176.405 175.900 -0.148 0.000 1.165 25 Y CA 0.034 58.098 58.100 -0.060 0.000 1.473 25 Y CB -0.169 38.280 38.460 -0.019 0.000 1.224 25 Y HN 0.528 nan 8.280 nan 0.000 0.533 26 T N 4.586 119.026 114.554 -0.191 0.000 2.887 26 T HA 0.750 5.100 4.350 -0.001 0.000 0.292 26 T C -1.128 173.364 174.700 -0.346 0.000 1.087 26 T CA -0.745 61.143 62.100 -0.354 0.000 1.009 26 T CB 2.187 70.669 68.868 -0.643 0.000 1.203 26 T HN 0.486 nan 8.240 nan 0.000 0.518 27 I N -0.591 119.957 120.570 -0.035 0.000 3.093 27 I HA 0.562 4.731 4.170 -0.001 0.000 0.308 27 I C 0.563 176.860 176.117 0.301 0.000 1.303 27 I CA 0.308 61.725 61.300 0.195 0.000 0.975 27 I CB 1.602 39.691 38.000 0.148 0.000 1.286 27 I HN 0.909 nan 8.210 nan 0.000 0.459 28 G N 4.644 113.612 108.800 0.280 0.000 2.561 28 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.289 28 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.289 28 G C -0.057 174.938 174.900 0.157 0.000 1.169 28 G CA 0.384 45.591 45.100 0.178 0.000 0.980 28 G HN 0.745 nan 8.290 nan 0.000 0.550 29 I N 2.729 123.349 120.570 0.083 0.000 2.325 29 I HA 0.477 4.647 4.170 -0.001 0.000 0.285 29 I C 1.430 177.676 176.117 0.214 0.000 1.128 29 I CA 0.870 62.139 61.300 -0.053 0.000 1.261 29 I CB 0.198 37.807 38.000 -0.653 0.000 1.529 29 I HN 1.779 nan 8.210 nan 0.000 0.557 30 G N 2.570 111.558 108.800 0.313 0.000 2.179 30 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.257 30 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.257 30 G C 0.205 175.254 174.900 0.249 0.000 1.010 30 G CA 0.008 45.331 45.100 0.370 0.000 0.736 30 G HN 0.726 nan 8.290 nan 0.000 0.513 31 H N -0.246 118.915 119.070 0.151 0.000 3.004 31 H HA 0.502 5.057 4.556 -0.001 0.000 0.267 31 H C 0.763 176.084 175.328 -0.012 0.000 1.165 31 H CA -0.739 55.340 56.048 0.051 0.000 1.450 31 H CB 0.293 30.106 29.762 0.085 0.000 1.488 31 H HN 0.380 nan 8.280 nan 0.000 0.478 32 L N 5.623 126.573 121.223 -0.455 0.000 2.513 32 L HA 0.024 4.363 4.340 -0.001 0.000 0.272 32 L C -0.104 176.577 176.870 -0.316 0.000 1.187 32 L CA 0.531 55.185 54.840 -0.310 0.000 0.895 32 L CB 0.230 42.136 42.059 -0.254 0.000 1.147 32 L HN 0.851 nan 8.230 nan 0.000 0.483 33 L N 3.051 124.212 121.223 -0.104 0.000 2.189 33 L HA 0.241 4.581 4.340 -0.001 0.000 0.199 33 L C 0.862 177.710 176.870 -0.037 0.000 1.074 33 L CA 0.826 55.655 54.840 -0.018 0.000 0.783 33 L CB -0.114 41.980 42.059 0.057 0.000 0.955 33 L HN 0.794 nan 8.230 nan 0.000 0.460 34 T N -1.862 112.680 114.554 -0.020 0.000 2.886 34 T HA 0.216 4.565 4.350 -0.001 0.000 0.330 34 T C -0.331 174.310 174.700 -0.098 0.000 1.488 34 T CA -0.663 61.409 62.100 -0.046 0.000 1.054 34 T CB 1.573 70.457 68.868 0.026 0.000 1.348 34 T HN 0.008 nan 8.240 nan 0.000 0.489 35 K N 1.167 121.425 120.400 -0.236 0.000 2.426 35 K HA 0.166 4.486 4.320 -0.001 0.000 0.193 35 K C 1.038 177.622 176.600 -0.027 0.000 1.028 35 K CA -0.023 56.009 56.287 -0.426 0.000 1.047 35 K CB 0.267 32.362 32.500 -0.676 0.000 0.821 35 K HN 0.514 nan 8.250 nan 0.000 0.513 36 S N 1.776 117.498 115.700 0.036 0.000 2.572 36 S HA 0.097 4.567 4.470 -0.001 0.000 0.279 36 S C -1.750 172.973 174.600 0.205 0.000 1.341 36 S CA -1.273 56.988 58.200 0.102 0.000 1.043 36 S CB 0.828 64.071 63.200 0.072 0.000 0.887 36 S HN -0.109 nan 8.310 nan 0.000 0.516 37 P HA 0.067 nan 4.420 nan 0.000 0.229 37 P C 0.308 177.802 177.300 0.324 0.000 1.160 37 P CA 0.375 63.593 63.100 0.197 0.000 0.777 37 P CB -0.083 31.683 31.700 0.111 0.000 0.814 38 S N 0.224 116.055 115.700 0.218 0.000 2.481 38 S HA 0.121 4.590 4.470 -0.001 0.000 0.276 38 S C 1.074 175.688 174.600 0.023 0.000 1.247 38 S CA -0.646 57.632 58.200 0.129 0.000 1.053 38 S CB -0.037 63.195 63.200 0.054 0.000 0.925 38 S HN -0.102 nan 8.310 nan 0.000 0.491 39 L N 5.923 127.077 121.223 -0.114 0.000 2.291 39 L HA 0.092 4.431 4.340 -0.001 0.000 0.214 39 L C 1.753 178.456 176.870 -0.279 0.000 1.120 39 L CA 1.608 56.156 54.840 -0.487 0.000 0.799 39 L CB -0.478 41.370 42.059 -0.352 0.000 0.925 39 L HN 0.660 nan 8.230 nan 0.000 0.446 40 N N 0.085 118.706 118.700 -0.131 0.000 2.250 40 N HA -0.020 4.720 4.740 -0.001 0.000 0.181 40 N C 1.830 177.294 175.510 -0.076 0.000 1.017 40 N CA 1.226 54.223 53.050 -0.088 0.000 0.866 40 N CB -0.155 38.305 38.487 -0.044 0.000 0.985 40 N HN 0.487 nan 8.380 nan 0.000 0.429 41 A N 1.185 123.972 122.820 -0.054 0.000 1.972 41 A HA 0.027 4.346 4.320 -0.001 0.000 0.219 41 A C 2.344 179.899 177.584 -0.049 0.000 1.169 41 A CA 1.705 53.724 52.037 -0.030 0.000 0.635 41 A CB -0.519 18.483 19.000 0.004 0.000 0.810 41 A HN 0.308 nan 8.150 nan 0.000 0.446 42 A N -0.118 122.633 122.820 -0.116 0.000 1.898 42 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 42 A C 2.099 179.616 177.584 -0.113 0.000 1.181 42 A CA 1.756 53.706 52.037 -0.146 0.000 0.620 42 A CB -0.385 18.370 19.000 -0.408 0.000 0.819 42 A HN 0.516 nan 8.150 nan 0.000 0.442 43 K N -0.358 119.964 120.400 -0.131 0.000 2.097 43 K HA -0.101 4.219 4.320 -0.001 0.000 0.206 43 K C 2.451 179.024 176.600 -0.044 0.000 1.049 43 K CA 1.335 57.574 56.287 -0.081 0.000 0.933 43 K CB -0.182 32.271 32.500 -0.078 0.000 0.717 43 K HN 0.463 nan 8.250 nan 0.000 0.442 44 S N 0.874 116.550 115.700 -0.041 0.000 2.355 44 S HA -0.156 4.313 4.470 -0.001 0.000 0.222 44 S C 1.837 176.430 174.600 -0.011 0.000 1.031 44 S CA 1.162 59.348 58.200 -0.023 0.000 0.993 44 S CB -0.098 63.090 63.200 -0.021 0.000 0.859 44 S HN 0.181 nan 8.310 nan 0.000 0.453 45 E N 0.916 121.111 120.200 -0.008 0.000 2.058 45 E HA -0.123 4.226 4.350 -0.001 0.000 0.194 45 E C 2.099 178.712 176.600 0.021 0.000 0.997 45 E CA 0.977 57.383 56.400 0.010 0.000 0.801 45 E CB -0.743 28.967 29.700 0.017 0.000 0.746 45 E HN 0.470 nan 8.360 nan 0.000 0.450 46 L N 2.003 123.234 121.223 0.013 0.000 1.989 46 L HA -0.205 4.135 4.340 -0.001 0.000 0.211 46 L C 1.589 178.461 176.870 0.004 0.000 1.071 46 L CA 2.007 56.857 54.840 0.016 0.000 0.749 46 L CB -0.609 41.454 42.059 0.007 0.000 0.890 46 L HN -0.043 nan 8.230 nan 0.000 0.431 47 D N -0.569 119.829 120.400 -0.003 0.000 2.144 47 D HA -0.226 4.414 4.640 -0.001 0.000 0.199 47 D C 2.134 178.432 176.300 -0.003 0.000 0.984 47 D CA 1.407 55.404 54.000 -0.005 0.000 0.834 47 D CB -0.079 40.717 40.800 -0.007 0.000 0.955 47 D HN 0.441 nan 8.370 nan 0.000 0.465 48 K N 0.825 121.225 120.400 0.001 0.000 2.057 48 K HA -0.060 4.259 4.320 -0.001 0.000 0.206 48 K C 1.986 178.588 176.600 0.003 0.000 1.050 48 K CA 1.306 57.594 56.287 0.003 0.000 0.935 48 K CB -0.040 32.464 32.500 0.006 0.000 0.715 48 K HN 0.009 nan 8.250 nan 0.000 0.439 49 A N 0.945 123.768 122.820 0.006 0.000 1.930 49 A HA -0.077 4.243 4.320 -0.001 0.000 0.217 49 A C 1.942 179.510 177.584 -0.028 0.000 1.175 49 A CA 1.211 53.243 52.037 -0.009 0.000 0.627 49 A CB -0.303 18.688 19.000 -0.015 0.000 0.815 49 A HN 0.336 nan 8.150 nan 0.000 0.443 50 I N -1.815 118.742 120.570 -0.021 0.000 3.035 50 I HA 0.138 4.308 4.170 -0.001 0.000 0.271 50 I C 1.774 177.885 176.117 -0.009 0.000 1.190 50 I CA 1.316 62.605 61.300 -0.018 0.000 1.472 50 I CB -1.235 36.757 38.000 -0.014 0.000 1.116 50 I HN 0.511 nan 8.210 nan 0.000 0.443 51 G N 2.836 111.633 108.800 -0.006 0.000 2.132 51 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.228 51 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.228 51 G C 0.355 175.254 174.900 -0.003 0.000 1.000 51 G CA 0.442 45.540 45.100 -0.004 0.000 0.693 51 G HN 0.598 nan 8.290 nan 0.000 0.515 52 R N -1.967 118.531 120.500 -0.003 0.000 2.733 52 R HA 0.523 4.863 4.340 -0.001 0.000 0.272 52 R C -1.044 175.254 176.300 -0.003 0.000 1.029 52 R CA -0.941 55.157 56.100 -0.003 0.000 0.888 52 R CB 0.251 30.550 30.300 -0.002 0.000 1.251 52 R HN 0.012 nan 8.270 nan 0.000 0.464 53 N N 0.559 119.257 118.700 -0.003 0.000 2.399 53 N HA 0.045 4.785 4.740 -0.001 0.000 0.259 53 N C 0.508 176.016 175.510 -0.003 0.000 1.160 53 N CA 0.317 53.364 53.050 -0.004 0.000 0.946 53 N CB 1.252 39.736 38.487 -0.004 0.000 1.156 53 N HN 0.682 nan 8.380 nan 0.000 0.489 54 T N -0.196 114.356 114.554 -0.004 0.000 3.037 54 T HA 0.069 4.418 4.350 -0.001 0.000 0.252 54 T C 0.887 175.586 174.700 -0.002 0.000 1.073 54 T CA -0.141 61.958 62.100 -0.001 0.000 1.091 54 T CB -0.030 68.839 68.868 0.001 0.000 0.935 54 T HN 0.482 nan 8.240 nan 0.000 0.488 55 N N 1.162 119.858 118.700 -0.007 0.000 2.714 55 N HA -0.174 4.565 4.740 -0.001 0.000 0.250 55 N C 0.982 176.488 175.510 -0.007 0.000 1.117 55 N CA 1.436 54.481 53.050 -0.008 0.000 0.719 55 N CB -1.628 36.856 38.487 -0.004 0.000 1.081 55 N HN 1.140 nan 8.380 nan 0.000 0.557 56 G N -2.979 105.816 108.800 -0.009 0.000 2.162 56 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.260 56 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.260 56 G C -0.075 174.837 174.900 0.020 0.000 0.976 56 G CA 0.502 45.600 45.100 -0.003 0.000 0.655 56 G HN 0.812 nan 8.290 nan 0.000 0.533 57 V N 1.573 121.498 119.914 0.019 0.000 2.656 57 V HA 0.801 4.920 4.120 -0.001 0.000 0.307 57 V C 0.443 176.553 176.094 0.025 0.000 1.051 57 V CA -0.404 61.913 62.300 0.029 0.000 0.893 57 V CB 1.953 33.790 31.823 0.024 0.000 0.999 57 V HN 0.734 nan 8.190 nan 0.000 0.426 58 I N 0.851 121.441 120.570 0.032 0.000 3.108 58 I HA 0.885 5.055 4.170 -0.001 0.000 0.312 58 I C 0.194 176.327 176.117 0.026 0.000 1.095 58 I CA -0.592 60.724 61.300 0.027 0.000 1.000 58 I CB 2.549 40.566 38.000 0.029 0.000 1.229 58 I HN 0.662 nan 8.210 nan 0.000 0.454 59 T N -0.708 113.859 114.554 0.021 0.000 2.881 59 T HA 0.312 4.662 4.350 -0.001 0.000 0.278 59 T C 0.781 175.495 174.700 0.023 0.000 0.982 59 T CA -0.425 61.686 62.100 0.019 0.000 0.989 59 T CB 1.764 70.640 68.868 0.014 0.000 1.058 59 T HN 0.913 nan 8.240 nan 0.000 0.529 60 K N 0.194 120.607 120.400 0.020 0.000 2.032 60 K HA -0.175 4.145 4.320 -0.001 0.000 0.209 60 K C 1.521 178.140 176.600 0.033 0.000 1.048 60 K CA 1.986 58.287 56.287 0.024 0.000 0.927 60 K CB -0.378 32.131 32.500 0.016 0.000 0.712 60 K HN 0.624 nan 8.250 nan 0.000 0.441 61 D N 0.679 121.094 120.400 0.026 0.000 2.123 61 D HA -0.164 4.475 4.640 -0.001 0.000 0.196 61 D C 1.723 178.045 176.300 0.036 0.000 0.992 61 D CA 1.289 55.306 54.000 0.028 0.000 0.833 61 D CB -0.121 40.689 40.800 0.017 0.000 0.954 61 D HN 0.396 nan 8.370 nan 0.000 0.455 62 E N 0.421 120.639 120.200 0.029 0.000 2.077 62 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 62 E C 2.122 178.745 176.600 0.037 0.000 0.989 62 E CA 0.976 57.390 56.400 0.024 0.000 0.800 62 E CB -0.062 29.647 29.700 0.014 0.000 0.746 62 E HN 0.207 nan 8.360 nan 0.000 0.452 63 A N 1.333 124.183 122.820 0.051 0.000 1.908 63 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 63 A C 1.920 179.585 177.584 0.135 0.000 1.181 63 A CA 1.682 53.763 52.037 0.074 0.000 0.627 63 A CB -0.443 18.592 19.000 0.057 0.000 0.818 63 A HN 0.171 nan 8.150 nan 0.000 0.445 64 E N -0.811 119.471 120.200 0.138 0.000 2.150 64 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 64 E C 2.054 178.780 176.600 0.210 0.000 0.985 64 E CA 1.265 57.797 56.400 0.219 0.000 0.814 64 E CB -0.058 29.733 29.700 0.152 0.000 0.752 64 E HN 0.667 nan 8.360 nan 0.000 0.466 65 K N 0.931 121.404 120.400 0.122 0.000 2.057 65 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 65 K C 1.994 178.657 176.600 0.104 0.000 1.050 65 K CA 0.827 57.167 56.287 0.089 0.000 0.935 65 K CB -0.007 32.519 32.500 0.043 0.000 0.715 65 K HN 0.046 nan 8.250 nan 0.000 0.439 66 L N 0.154 121.427 121.223 0.084 0.000 2.042 66 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 66 L C 2.403 179.424 176.870 0.252 0.000 1.076 66 L CA 1.020 55.883 54.840 0.040 0.000 0.749 66 L CB -0.519 41.454 42.059 -0.144 0.000 0.893 66 L HN 0.236 nan 8.230 nan 0.000 0.432 67 F N 1.472 121.517 119.950 0.159 0.000 2.102 67 F HA -0.200 4.327 4.527 -0.001 0.000 0.298 67 F C 2.452 178.428 175.800 0.294 0.000 1.105 67 F CA 1.412 59.571 58.000 0.266 0.000 1.239 67 F CB -0.599 38.546 39.000 0.242 0.000 0.991 67 F HN 0.109 nan 8.300 nan 0.000 0.474 68 N N 0.600 119.449 118.700 0.247 0.000 2.104 68 N HA -0.211 4.528 4.740 -0.001 0.000 0.190 68 N C 1.842 177.431 175.510 0.132 0.000 1.024 68 N CA 1.732 54.885 53.050 0.171 0.000 0.853 68 N CB -0.591 37.962 38.487 0.109 0.000 1.008 68 N HN 0.520 nan 8.380 nan 0.000 0.424 69 Q N 0.286 120.164 119.800 0.130 0.000 2.084 69 Q HA -0.108 4.231 4.340 -0.001 0.000 0.202 69 Q C 1.108 177.177 176.000 0.116 0.000 0.978 69 Q CA 1.147 57.011 55.803 0.101 0.000 0.844 69 Q CB -0.036 28.750 28.738 0.081 0.000 0.898 69 Q HN 0.358 nan 8.270 nan 0.000 0.426 70 D N 0.009 120.525 120.400 0.193 0.000 2.144 70 D HA -0.105 4.534 4.640 -0.001 0.000 0.200 70 D C 1.975 178.397 176.300 0.204 0.000 0.978 70 D CA 0.834 54.957 54.000 0.205 0.000 0.833 70 D CB -0.078 40.897 40.800 0.291 0.000 0.961 70 D HN 0.057 nan 8.370 nan 0.000 0.470 71 V N 0.990 120.982 119.914 0.130 0.000 2.358 71 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 71 V C 2.126 178.195 176.094 -0.041 0.000 1.047 71 V CA 1.712 63.973 62.300 -0.065 0.000 1.035 71 V CB -0.436 31.031 31.823 -0.593 0.000 0.658 71 V HN 0.069 nan 8.190 nan 0.000 0.452 72 D N 0.426 120.826 120.400 0.001 0.000 2.104 72 D HA -0.175 4.465 4.640 -0.001 0.000 0.194 72 D C 2.140 178.440 176.300 0.001 0.000 0.994 72 D CA 1.697 55.705 54.000 0.012 0.000 0.830 72 D CB -0.189 40.634 40.800 0.038 0.000 0.959 72 D HN 0.354 nan 8.370 nan 0.000 0.452 73 A N 0.401 123.231 122.820 0.015 0.000 1.908 73 A HA -0.011 4.308 4.320 -0.001 0.000 0.218 73 A C 2.358 179.932 177.584 -0.017 0.000 1.181 73 A CA 2.351 54.388 52.037 -0.000 0.000 0.627 73 A CB -1.099 17.904 19.000 0.006 0.000 0.818 73 A HN 0.334 nan 8.150 nan 0.000 0.445 74 A N -0.467 122.355 122.820 0.003 0.000 1.858 74 A HA -0.034 4.286 4.320 -0.001 0.000 0.216 74 A C 2.248 179.796 177.584 -0.059 0.000 1.190 74 A CA 1.919 53.956 52.037 -0.001 0.000 0.617 74 A CB -1.102 17.951 19.000 0.089 0.000 0.827 74 A HN 0.430 nan 8.150 nan 0.000 0.443 75 V N -0.006 119.862 119.914 -0.076 0.000 2.255 75 V HA -0.310 3.809 4.120 -0.001 0.000 0.247 75 V C 2.650 178.640 176.094 -0.173 0.000 1.051 75 V CA 2.421 64.629 62.300 -0.154 0.000 1.018 75 V CB -0.869 30.893 31.823 -0.102 0.000 0.641 75 V HN 0.525 nan 8.190 nan 0.000 0.445 76 R N -0.023 120.419 120.500 -0.097 0.000 2.120 76 R HA -0.100 4.240 4.340 -0.001 0.000 0.234 76 R C 2.460 178.711 176.300 -0.081 0.000 1.123 76 R CA 1.332 57.385 56.100 -0.078 0.000 0.975 76 R CB -0.776 29.499 30.300 -0.042 0.000 0.866 76 R HN 0.623 nan 8.270 nan 0.000 0.446 77 G N 1.124 109.878 108.800 -0.076 0.000 2.418 77 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.217 77 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.217 77 G C 1.427 176.274 174.900 -0.089 0.000 1.158 77 G CA 0.567 45.626 45.100 -0.068 0.000 0.771 77 G HN 0.161 nan 8.290 nan 0.000 0.545 78 I N 0.523 121.009 120.570 -0.139 0.000 2.163 78 I HA -0.175 3.995 4.170 -0.001 0.000 0.243 78 I C 2.596 178.611 176.117 -0.171 0.000 1.085 78 I CA 0.949 62.139 61.300 -0.183 0.000 1.347 78 I CB -0.181 37.598 38.000 -0.368 0.000 1.044 78 I HN 0.121 nan 8.210 nan 0.000 0.408 79 L N -0.245 120.859 121.223 -0.199 0.000 2.362 79 L HA -0.116 4.223 4.340 -0.001 0.000 0.219 79 L C 2.389 179.222 176.870 -0.062 0.000 1.134 79 L CA 0.901 55.664 54.840 -0.127 0.000 0.807 79 L CB -0.510 41.479 42.059 -0.116 0.000 0.927 79 L HN 0.159 nan 8.230 nan 0.000 0.447 80 R N -0.427 120.037 120.500 -0.059 0.000 2.280 80 R HA 0.073 4.412 4.340 -0.001 0.000 0.195 80 R C 0.596 176.880 176.300 -0.026 0.000 0.935 80 R CA -0.118 55.961 56.100 -0.035 0.000 1.033 80 R CB 0.148 30.427 30.300 -0.034 0.000 0.964 80 R HN 0.237 nan 8.270 nan 0.000 0.489 81 N N 0.440 119.122 118.700 -0.030 0.000 2.434 81 N HA 0.084 4.823 4.740 -0.001 0.000 0.272 81 N C 0.389 175.896 175.510 -0.006 0.000 1.040 81 N CA 0.109 53.148 53.050 -0.018 0.000 0.956 81 N CB 1.814 40.288 38.487 -0.021 0.000 1.108 81 N HN 0.006 nan 8.380 nan 0.000 0.481 82 A N 4.328 127.147 122.820 -0.001 0.000 2.019 82 A HA -0.126 4.193 4.320 -0.001 0.000 0.219 82 A C 1.902 179.493 177.584 0.012 0.000 1.164 82 A CA 1.433 53.474 52.037 0.006 0.000 0.644 82 A CB -0.031 18.972 19.000 0.005 0.000 0.805 82 A HN 0.718 nan 8.150 nan 0.000 0.449 83 K N -0.628 119.779 120.400 0.012 0.000 2.186 83 K HA 0.241 4.560 4.320 -0.001 0.000 0.202 83 K C 1.657 178.274 176.600 0.028 0.000 1.052 83 K CA 0.611 56.909 56.287 0.018 0.000 0.965 83 K CB -0.111 32.399 32.500 0.018 0.000 0.746 83 K HN 0.481 nan 8.250 nan 0.000 0.457 84 L N 0.088 121.326 121.223 0.025 0.000 2.168 84 L HA 0.036 4.375 4.340 -0.001 0.000 0.203 84 L C 2.322 179.236 176.870 0.073 0.000 1.078 84 L CA 0.696 55.561 54.840 0.041 0.000 0.780 84 L CB -0.317 41.750 42.059 0.013 0.000 0.939 84 L HN 0.078 nan 8.230 nan 0.000 0.451 85 K N 0.778 121.207 120.400 0.048 0.000 2.044 85 K HA -0.192 4.128 4.320 -0.001 0.000 0.210 85 K C -0.568 176.105 176.600 0.122 0.000 1.049 85 K CA 1.882 58.215 56.287 0.076 0.000 0.927 85 K CB -0.788 31.733 32.500 0.035 0.000 0.713 85 K HN 0.161 nan 8.250 nan 0.000 0.443 86 P HA -0.127 nan 4.420 nan 0.000 0.217 86 P C 1.432 178.785 177.300 0.089 0.000 1.150 86 P CA 1.035 64.180 63.100 0.074 0.000 0.832 86 P CB -0.012 31.715 31.700 0.045 0.000 0.787 87 V N -1.053 118.921 119.914 0.100 0.000 2.261 87 V HA -0.271 3.849 4.120 -0.001 0.000 0.246 87 V C 2.446 178.629 176.094 0.148 0.000 1.047 87 V CA 1.770 64.135 62.300 0.108 0.000 1.015 87 V CB -1.662 30.217 31.823 0.095 0.000 0.642 87 V HN -0.020 nan 8.190 nan 0.000 0.446 88 Y N 1.597 121.931 120.300 0.057 0.000 2.114 88 Y HA -0.314 4.234 4.550 -0.002 0.000 0.282 88 Y C 2.411 178.345 175.900 0.056 0.000 1.165 88 Y CA 2.252 60.389 58.100 0.061 0.000 1.148 88 Y CB -0.394 38.092 38.460 0.043 0.000 0.972 88 Y HN 0.313 nan 8.280 nan 0.000 0.504 89 D N -0.917 119.583 120.400 0.168 0.000 2.178 89 D HA -0.166 4.473 4.640 -0.001 0.000 0.201 89 D C 2.395 178.708 176.300 0.022 0.000 0.980 89 D CA 1.615 55.666 54.000 0.084 0.000 0.842 89 D CB -0.487 40.374 40.800 0.100 0.000 0.948 89 D HN 0.489 nan 8.370 nan 0.000 0.472 90 S N -0.601 115.123 115.700 0.039 0.000 2.489 90 S HA 0.002 4.472 4.470 -0.001 0.000 0.228 90 S C 1.008 175.636 174.600 0.047 0.000 0.995 90 S CA -0.062 58.164 58.200 0.042 0.000 0.934 90 S CB -0.162 63.069 63.200 0.053 0.000 0.771 90 S HN 0.091 nan 8.310 nan 0.000 0.522 91 L N 2.791 124.014 121.223 -0.001 0.000 2.399 91 L HA 0.386 4.725 4.340 -0.001 0.000 0.265 91 L C 0.619 177.444 176.870 -0.075 0.000 1.089 91 L CA -0.970 53.872 54.840 0.003 0.000 0.802 91 L CB 0.533 42.576 42.059 -0.027 0.000 1.180 91 L HN 0.373 nan 8.230 nan 0.000 0.454 92 D N 0.939 121.299 120.400 -0.068 0.000 2.398 92 D HA 0.079 4.718 4.640 -0.001 0.000 0.247 92 D C 0.749 176.951 176.300 -0.164 0.000 1.227 92 D CA -0.136 53.801 54.000 -0.105 0.000 0.980 92 D CB 1.342 42.075 40.800 -0.112 0.000 1.106 92 D HN 0.566 nan 8.370 nan 0.000 0.493 93 A N 0.502 123.241 122.820 -0.135 0.000 1.933 93 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 93 A C 2.372 179.858 177.584 -0.164 0.000 1.175 93 A CA 1.420 53.387 52.037 -0.117 0.000 0.628 93 A CB -0.838 18.142 19.000 -0.033 0.000 0.814 93 A HN 0.433 nan 8.150 nan 0.000 0.444 94 V N -0.013 119.732 119.914 -0.281 0.000 2.307 94 V HA -0.247 3.872 4.120 -0.001 0.000 0.245 94 V C 2.585 178.354 176.094 -0.543 0.000 1.045 94 V CA 2.165 64.123 62.300 -0.569 0.000 1.024 94 V CB -0.837 30.504 31.823 -0.803 0.000 0.651 94 V HN 0.527 nan 8.190 nan 0.000 0.449 95 R N -0.225 120.020 120.500 -0.426 0.000 2.120 95 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 95 R C 2.515 178.668 176.300 -0.246 0.000 1.123 95 R CA 1.248 57.131 56.100 -0.363 0.000 0.975 95 R CB -0.361 29.817 30.300 -0.203 0.000 0.866 95 R HN 0.470 nan 8.270 nan 0.000 0.446 96 R N 0.421 120.786 120.500 -0.226 0.000 2.091 96 R HA -0.115 4.224 4.340 -0.001 0.000 0.238 96 R C 2.356 178.632 176.300 -0.040 0.000 1.136 96 R CA 1.476 57.451 56.100 -0.208 0.000 0.959 96 R CB -0.377 29.675 30.300 -0.414 0.000 0.856 96 R HN 0.219 nan 8.270 nan 0.000 0.437 97 A N 1.081 123.841 122.820 -0.101 0.000 1.933 97 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 97 A C 2.350 179.865 177.584 -0.115 0.000 1.175 97 A CA 1.724 53.740 52.037 -0.036 0.000 0.628 97 A CB -0.627 18.429 19.000 0.092 0.000 0.814 97 A HN 0.419 nan 8.150 nan 0.000 0.444 98 A N -0.808 121.817 122.820 -0.325 0.000 1.902 98 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 98 A C 2.272 179.709 177.584 -0.246 0.000 1.181 98 A CA 1.874 53.609 52.037 -0.504 0.000 0.623 98 A CB -0.486 17.695 19.000 -1.366 0.000 0.818 98 A HN 0.601 nan 8.150 nan 0.000 0.443 99 M N -0.644 118.944 119.600 -0.020 0.000 2.254 99 M HA -0.022 4.457 4.480 -0.001 0.000 0.265 99 M C 1.780 178.162 176.300 0.136 0.000 1.066 99 M CA 1.449 56.902 55.300 0.256 0.000 1.123 99 M CB -0.257 32.570 32.600 0.379 0.000 1.388 99 M HN 0.428 nan 8.290 nan 0.000 0.425 100 I N 0.303 120.941 120.570 0.114 0.000 2.315 100 I HA -0.312 3.857 4.170 -0.001 0.000 0.248 100 I C 2.337 178.494 176.117 0.067 0.000 1.117 100 I CA 0.936 62.282 61.300 0.077 0.000 1.404 100 I CB -0.822 37.208 38.000 0.050 0.000 1.071 100 I HN 0.456 nan 8.210 nan 0.000 0.419 101 N N 1.508 120.228 118.700 0.034 0.000 2.084 101 N HA -0.184 4.555 4.740 -0.001 0.000 0.190 101 N C 1.969 177.551 175.510 0.121 0.000 1.030 101 N CA 1.739 54.824 53.050 0.058 0.000 0.849 101 N CB -0.105 38.410 38.487 0.047 0.000 1.012 101 N HN 0.264 nan 8.380 nan 0.000 0.423 102 M N 0.034 119.665 119.600 0.052 0.000 2.108 102 M HA -0.143 4.336 4.480 -0.001 0.000 0.261 102 M C 2.191 178.455 176.300 -0.060 0.000 1.066 102 M CA 1.165 56.412 55.300 -0.089 0.000 1.107 102 M CB -0.168 32.266 32.600 -0.276 0.000 1.356 102 M HN -0.038 nan 8.290 nan 0.000 0.406 103 V N -0.341 119.574 119.914 0.003 0.000 2.427 103 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 103 V C 2.062 178.200 176.094 0.074 0.000 1.051 103 V CA 1.670 63.975 62.300 0.009 0.000 1.048 103 V CB -0.748 31.078 31.823 0.006 0.000 0.666 103 V HN 0.384 nan 8.190 nan 0.000 0.456 104 F N 0.594 120.535 119.950 -0.015 0.000 2.171 104 F HA -0.205 4.321 4.527 -0.002 0.000 0.300 104 F C 2.486 178.307 175.800 0.035 0.000 1.090 104 F CA 2.261 60.272 58.000 0.017 0.000 1.293 104 F CB -0.064 38.963 39.000 0.045 0.000 1.013 104 F HN 0.134 nan 8.300 nan 0.000 0.486 105 Q N 0.064 120.040 119.800 0.294 0.000 2.123 105 Q HA -0.114 4.226 4.340 -0.001 0.000 0.196 105 Q C 1.866 177.915 176.000 0.083 0.000 0.958 105 Q CA 1.654 57.592 55.803 0.225 0.000 0.841 105 Q CB -0.002 28.898 28.738 0.269 0.000 0.915 105 Q HN 0.611 nan 8.270 nan 0.000 0.455 106 M N -2.318 117.290 119.600 0.013 0.000 2.347 106 M HA 0.419 4.898 4.480 -0.001 0.000 0.302 106 M C 0.341 176.624 176.300 -0.028 0.000 1.051 106 M CA 0.366 55.660 55.300 -0.011 0.000 0.988 106 M CB 1.384 33.956 32.600 -0.047 0.000 1.475 106 M HN 0.096 nan 8.290 nan 0.000 0.530 107 G N 2.225 110.998 108.800 -0.045 0.000 2.755 107 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.686 107 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.686 107 G C 0.010 174.887 174.900 -0.038 0.000 1.427 107 G CA 0.157 45.227 45.100 -0.050 0.000 0.873 107 G HN 0.670 nan 8.290 nan 0.000 0.580 108 E N -0.370 119.808 120.200 -0.036 0.000 2.110 108 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 108 E C 2.390 178.984 176.600 -0.010 0.000 0.988 108 E CA 2.086 58.470 56.400 -0.028 0.000 0.804 108 E CB -0.254 29.427 29.700 -0.032 0.000 0.745 108 E HN 0.626 nan 8.360 nan 0.000 0.458 109 T N 0.059 114.609 114.554 -0.006 0.000 2.708 109 T HA -0.103 4.246 4.350 -0.001 0.000 0.266 109 T C 1.726 176.449 174.700 0.038 0.000 1.037 109 T CA 1.262 63.368 62.100 0.010 0.000 1.146 109 T CB -0.696 68.173 68.868 0.003 0.000 0.865 109 T HN 0.434 nan 8.240 nan 0.000 0.435 110 G N 1.300 110.124 108.800 0.040 0.000 2.459 110 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.217 110 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.217 110 G C 1.713 176.713 174.900 0.166 0.000 1.183 110 G CA 1.114 46.273 45.100 0.097 0.000 0.776 110 G HN 0.440 nan 8.290 nan 0.000 0.552 111 V N 1.682 121.610 119.914 0.023 0.000 2.343 111 V HA -0.126 3.993 4.120 -0.001 0.000 0.247 111 V C 3.316 179.469 176.094 0.097 0.000 1.051 111 V CA 1.922 64.191 62.300 -0.051 0.000 1.036 111 V CB -0.956 30.775 31.823 -0.154 0.000 0.654 111 V HN 0.483 nan 8.190 nan 0.000 0.451 112 A N 0.635 123.496 122.820 0.069 0.000 2.070 112 A HA -0.067 4.252 4.320 -0.001 0.000 0.220 112 A C 2.286 179.926 177.584 0.094 0.000 1.159 112 A CA 1.635 53.711 52.037 0.065 0.000 0.656 112 A CB -0.920 18.099 19.000 0.032 0.000 0.800 112 A HN 0.563 nan 8.150 nan 0.000 0.453 113 G N -1.836 107.047 108.800 0.139 0.000 2.598 113 G HA2 0.065 4.024 3.960 -0.001 0.000 0.215 113 G HA3 0.065 4.024 3.960 -0.001 0.000 0.215 113 G C 0.422 175.359 174.900 0.062 0.000 1.131 113 G CA 0.058 45.211 45.100 0.088 0.000 0.785 113 G HN 0.384 nan 8.290 nan 0.000 0.539 114 F N 2.359 122.285 119.950 -0.039 0.000 2.783 114 F HA 0.228 4.753 4.527 -0.002 0.000 0.338 114 F C 2.025 177.801 175.800 -0.039 0.000 1.178 114 F CA -0.443 57.533 58.000 -0.040 0.000 1.343 114 F CB -0.616 38.342 39.000 -0.069 0.000 1.496 114 F HN -0.073 nan 8.300 nan 0.000 0.583 115 T N -0.385 114.205 114.554 0.059 0.000 2.592 115 T HA -0.293 4.057 4.350 -0.001 0.000 0.267 115 T C 2.032 176.744 174.700 0.019 0.000 1.060 115 T CA 2.023 64.141 62.100 0.029 0.000 1.167 115 T CB -0.119 68.749 68.868 -0.001 0.000 0.863 115 T HN 0.363 nan 8.240 nan 0.000 0.431 116 N N 1.010 119.713 118.700 0.005 0.000 2.120 116 N HA -0.042 4.697 4.740 -0.001 0.000 0.188 116 N C 2.216 177.730 175.510 0.006 0.000 1.024 116 N CA 1.185 54.234 53.050 -0.002 0.000 0.852 116 N CB -0.597 37.881 38.487 -0.015 0.000 1.003 116 N HN 0.308 nan 8.380 nan 0.000 0.424 117 S N 1.421 117.145 115.700 0.041 0.000 2.368 117 S HA 0.039 4.509 4.470 -0.001 0.000 0.225 117 S C 2.188 176.773 174.600 -0.025 0.000 1.030 117 S CA 0.556 58.774 58.200 0.030 0.000 0.999 117 S CB -0.268 63.000 63.200 0.113 0.000 0.844 117 S HN 0.234 nan 8.310 nan 0.000 0.459 118 L N 1.066 122.288 121.223 -0.001 0.000 2.042 118 L HA -0.129 4.211 4.340 -0.001 0.000 0.210 118 L C 2.768 179.623 176.870 -0.025 0.000 1.076 118 L CA 1.374 56.202 54.840 -0.020 0.000 0.749 118 L CB -0.458 41.610 42.059 0.015 0.000 0.893 118 L HN 0.272 nan 8.230 nan 0.000 0.432 119 R N 0.300 120.787 120.500 -0.021 0.000 2.075 119 R HA -0.157 4.182 4.340 -0.001 0.000 0.232 119 R C 2.319 178.582 176.300 -0.062 0.000 1.126 119 R CA 1.477 57.557 56.100 -0.034 0.000 0.963 119 R CB -0.136 30.147 30.300 -0.027 0.000 0.858 119 R HN 0.273 nan 8.270 nan 0.000 0.435 120 M N 0.401 119.962 119.600 -0.065 0.000 2.175 120 M HA -0.139 4.340 4.480 -0.001 0.000 0.264 120 M C 2.165 178.378 176.300 -0.145 0.000 1.063 120 M CA 1.423 56.663 55.300 -0.100 0.000 1.119 120 M CB -0.094 32.463 32.600 -0.073 0.000 1.377 120 M HN 0.177 nan 8.290 nan 0.000 0.415 121 L N -0.428 120.739 121.223 -0.092 0.000 2.056 121 L HA -0.224 4.116 4.340 -0.001 0.000 0.207 121 L C 2.641 179.466 176.870 -0.075 0.000 1.078 121 L CA 1.376 56.195 54.840 -0.034 0.000 0.749 121 L CB -0.657 41.395 42.059 -0.012 0.000 0.901 121 L HN 0.382 nan 8.230 nan 0.000 0.433 122 Q N 0.015 119.782 119.800 -0.056 0.000 2.181 122 Q HA -0.251 4.088 4.340 -0.001 0.000 0.205 122 Q C 1.972 177.904 176.000 -0.112 0.000 0.980 122 Q CA 1.506 57.283 55.803 -0.044 0.000 0.862 122 Q CB 0.093 28.820 28.738 -0.020 0.000 0.905 122 Q HN 0.546 nan 8.270 nan 0.000 0.429 123 Q N -0.186 119.511 119.800 -0.173 0.000 2.444 123 Q HA 0.013 4.353 4.340 -0.001 0.000 0.206 123 Q C -0.468 175.308 176.000 -0.372 0.000 0.948 123 Q CA 0.233 55.910 55.803 -0.210 0.000 0.946 123 Q CB 0.433 29.068 28.738 -0.171 0.000 1.027 123 Q HN 0.215 nan 8.270 nan 0.000 0.513 124 K N 0.383 120.396 120.400 -0.645 0.000 3.117 124 K HA -0.198 4.121 4.320 -0.001 0.000 0.269 124 K C -0.663 175.155 176.600 -1.303 0.000 1.098 124 K CA 0.532 55.977 56.287 -1.403 0.000 0.785 124 K CB -1.433 30.549 32.500 -0.864 0.000 1.242 124 K HN 0.247 nan 8.250 nan 0.000 0.491 125 R N 0.432 120.455 120.500 -0.795 0.000 3.171 125 R HA 0.109 4.449 4.340 -0.001 0.000 0.241 125 R C 0.759 176.900 176.300 -0.266 0.000 1.421 125 R CA -0.370 55.461 56.100 -0.448 0.000 1.444 125 R CB -0.160 29.997 30.300 -0.238 0.000 1.247 125 R HN 0.287 nan 8.270 nan 0.000 0.636 126 W N 0.806 122.108 121.300 0.004 0.000 2.317 126 W HA -0.218 4.442 4.660 0.000 0.000 0.318 126 W C 1.266 177.798 176.519 0.021 0.000 1.227 126 W CA 0.576 57.933 57.345 0.019 0.000 1.269 126 W CB -0.162 29.319 29.460 0.035 0.000 1.155 126 W HN 0.362 nan 8.180 nan 0.000 0.484 127 D N 0.273 120.801 120.400 0.214 0.000 2.117 127 D HA -0.168 4.471 4.640 -0.001 0.000 0.197 127 D C 1.838 178.186 176.300 0.079 0.000 0.987 127 D CA 1.781 55.858 54.000 0.129 0.000 0.829 127 D CB -0.557 40.296 40.800 0.088 0.000 0.961 127 D HN 0.343 nan 8.370 nan 0.000 0.460 128 E N 0.603 120.827 120.200 0.041 0.000 2.106 128 E HA -0.066 4.283 4.350 -0.001 0.000 0.192 128 E C 2.106 178.721 176.600 0.025 0.000 0.984 128 E CA 0.973 57.382 56.400 0.014 0.000 0.806 128 E CB -0.115 29.574 29.700 -0.018 0.000 0.750 128 E HN 0.215 nan 8.360 nan 0.000 0.458 129 A N 1.770 124.614 122.820 0.039 0.000 1.902 129 A HA -0.103 4.217 4.320 -0.001 0.000 0.217 129 A C 2.444 180.071 177.584 0.073 0.000 1.181 129 A CA 1.656 53.716 52.037 0.040 0.000 0.623 129 A CB -0.689 18.339 19.000 0.048 0.000 0.818 129 A HN 0.292 nan 8.150 nan 0.000 0.443 130 A N -0.650 122.237 122.820 0.112 0.000 1.933 130 A HA 0.013 4.332 4.320 -0.001 0.000 0.218 130 A C 2.237 179.857 177.584 0.059 0.000 1.175 130 A CA 1.733 53.844 52.037 0.123 0.000 0.628 130 A CB -0.877 18.206 19.000 0.139 0.000 0.814 130 A HN 0.360 nan 8.150 nan 0.000 0.444 131 V N 1.085 121.019 119.914 0.033 0.000 2.295 131 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 131 V C 2.532 178.618 176.094 -0.013 0.000 1.049 131 V CA 2.194 64.488 62.300 -0.009 0.000 1.024 131 V CB -0.854 30.966 31.823 -0.006 0.000 0.648 131 V HN 0.758 nan 8.190 nan 0.000 0.447 132 N N 0.066 118.778 118.700 0.020 0.000 2.188 132 N HA -0.124 4.615 4.740 -0.001 0.000 0.184 132 N C 1.898 177.467 175.510 0.100 0.000 1.018 132 N CA 1.312 54.383 53.050 0.035 0.000 0.858 132 N CB -0.073 38.434 38.487 0.033 0.000 0.989 132 N HN 0.430 nan 8.380 nan 0.000 0.426 133 L N 0.822 122.138 121.223 0.156 0.000 2.127 133 L HA -0.124 4.216 4.340 -0.001 0.000 0.211 133 L C 2.483 179.548 176.870 0.326 0.000 1.089 133 L CA 1.153 56.198 54.840 0.340 0.000 0.757 133 L CB -0.365 41.915 42.059 0.368 0.000 0.899 133 L HN 0.177 nan 8.230 nan 0.000 0.434 134 A N -0.485 122.338 122.820 0.005 0.000 2.119 134 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 134 A C 1.304 178.736 177.584 -0.253 0.000 1.153 134 A CA 0.792 52.565 52.037 -0.440 0.000 0.692 134 A CB -0.233 18.271 19.000 -0.827 0.000 0.799 134 A HN 0.276 nan 8.150 nan 0.000 0.458 135 K N 1.776 122.149 120.400 -0.045 0.000 2.518 135 K HA 0.248 4.567 4.320 -0.001 0.000 0.244 135 K C -0.638 176.003 176.600 0.069 0.000 1.232 135 K CA 0.191 56.479 56.287 0.001 0.000 1.189 135 K CB -0.109 32.383 32.500 -0.013 0.000 1.737 135 K HN 0.494 nan 8.250 nan 0.000 0.333 136 S N -1.025 114.776 115.700 0.169 0.000 2.570 136 S HA 0.293 4.763 4.470 -0.001 0.000 0.270 136 S C 0.583 175.348 174.600 0.274 0.000 1.149 136 S CA -1.159 57.173 58.200 0.221 0.000 0.837 136 S CB 2.151 65.636 63.200 0.475 0.000 1.124 136 S HN 0.476 nan 8.310 nan 0.000 0.465 137 R N -0.137 120.501 120.500 0.231 0.000 2.091 137 R HA -0.133 4.206 4.340 -0.001 0.000 0.238 137 R C 1.860 178.345 176.300 0.309 0.000 1.136 137 R CA 2.047 58.278 56.100 0.218 0.000 0.959 137 R CB -0.504 29.900 30.300 0.172 0.000 0.856 137 R HN 0.805 nan 8.270 nan 0.000 0.437 138 W N 0.782 122.216 121.300 0.224 0.000 2.302 138 W HA -0.339 4.321 4.660 0.000 0.000 0.320 138 W C 1.915 178.564 176.519 0.217 0.000 1.241 138 W CA 2.147 59.637 57.345 0.240 0.000 1.264 138 W CB -1.055 28.614 29.460 0.350 0.000 1.154 138 W HN 0.227 nan 8.180 nan 0.000 0.483 139 Y N 1.440 121.739 120.300 -0.002 0.000 2.200 139 Y HA -0.212 4.337 4.550 -0.001 0.000 0.290 139 Y C 2.251 178.061 175.900 -0.150 0.000 1.137 139 Y CA 2.716 60.636 58.100 -0.299 0.000 1.163 139 Y CB -1.029 37.367 38.460 -0.107 0.000 0.988 139 Y HN 0.041 nan 8.280 nan 0.000 0.518 140 N N -0.552 118.214 118.700 0.109 0.000 2.166 140 N HA -0.194 4.546 4.740 -0.001 0.000 0.186 140 N C 1.698 177.173 175.510 -0.059 0.000 1.019 140 N CA 1.515 54.581 53.050 0.028 0.000 0.856 140 N CB -0.077 38.477 38.487 0.113 0.000 0.993 140 N HN 0.361 nan 8.380 nan 0.000 0.426 141 Q N -0.518 119.269 119.800 -0.021 0.000 2.096 141 Q HA 0.039 4.378 4.340 -0.001 0.000 0.197 141 Q C 0.602 176.555 176.000 -0.079 0.000 0.964 141 Q CA 1.170 56.961 55.803 -0.020 0.000 0.838 141 Q CB -0.210 28.559 28.738 0.053 0.000 0.906 141 Q HN 0.442 nan 8.270 nan 0.000 0.444 142 T N -1.577 112.888 114.554 -0.149 0.000 3.466 142 T HA 0.295 4.644 4.350 -0.001 0.000 0.297 142 T C -2.285 172.196 174.700 -0.366 0.000 1.640 142 T CA -1.587 60.403 62.100 -0.184 0.000 1.631 142 T CB 1.211 70.030 68.868 -0.083 0.000 0.928 142 T HN -0.086 nan 8.240 nan 0.000 0.688 143 P HA -0.109 nan 4.420 nan 0.000 0.215 143 P C 1.276 178.299 177.300 -0.461 0.000 1.153 143 P CA 1.157 63.860 63.100 -0.661 0.000 0.853 143 P CB 0.197 31.532 31.700 -0.609 0.000 0.788 144 N N -0.209 118.323 118.700 -0.279 0.000 2.142 144 N HA -0.142 4.598 4.740 -0.001 0.000 0.186 144 N C 2.009 177.415 175.510 -0.172 0.000 1.023 144 N CA 1.004 53.938 53.050 -0.195 0.000 0.852 144 N CB -0.746 37.660 38.487 -0.135 0.000 0.998 144 N HN 0.221 nan 8.380 nan 0.000 0.424 145 R N 0.939 121.349 120.500 -0.150 0.000 2.066 145 R HA 0.030 4.369 4.340 -0.001 0.000 0.232 145 R C 2.057 178.296 176.300 -0.102 0.000 1.131 145 R CA 1.295 57.354 56.100 -0.068 0.000 0.955 145 R CB -0.250 30.065 30.300 0.025 0.000 0.851 145 R HN 0.132 nan 8.270 nan 0.000 0.432 146 A N 1.528 124.125 122.820 -0.371 0.000 1.892 146 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 146 A C 2.066 179.528 177.584 -0.204 0.000 1.188 146 A CA 1.919 53.550 52.037 -0.678 0.000 0.631 146 A CB -0.492 17.753 19.000 -1.258 0.000 0.822 146 A HN 0.400 nan 8.150 nan 0.000 0.447 147 K N -0.811 119.510 120.400 -0.131 0.000 2.063 147 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 147 K C 2.363 178.963 176.600 0.000 0.000 1.048 147 K CA 1.632 57.924 56.287 0.009 0.000 0.928 147 K CB -0.194 32.289 32.500 -0.028 0.000 0.713 147 K HN 0.429 nan 8.250 nan 0.000 0.442 148 R N 0.228 120.688 120.500 -0.067 0.000 2.073 148 R HA -0.101 4.238 4.340 -0.001 0.000 0.234 148 R C 2.308 178.646 176.300 0.063 0.000 1.134 148 R CA 1.318 57.341 56.100 -0.128 0.000 0.952 148 R CB -0.441 29.622 30.300 -0.394 0.000 0.850 148 R HN 0.026 nan 8.270 nan 0.000 0.433 149 V N 1.434 121.456 119.914 0.180 0.000 2.343 149 V HA -0.230 3.890 4.120 -0.001 0.000 0.247 149 V C 2.271 178.512 176.094 0.246 0.000 1.051 149 V CA 1.675 64.132 62.300 0.261 0.000 1.036 149 V CB -0.362 31.734 31.823 0.455 0.000 0.654 149 V HN 0.269 nan 8.190 nan 0.000 0.451 150 I N -0.105 120.663 120.570 0.330 0.000 2.226 150 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 150 I C 2.509 178.764 176.117 0.229 0.000 1.100 150 I CA 1.823 63.344 61.300 0.367 0.000 1.374 150 I CB -0.560 37.615 38.000 0.292 0.000 1.057 150 I HN 0.298 nan 8.210 nan 0.000 0.413 151 T N -0.155 114.474 114.554 0.125 0.000 2.867 151 T HA -0.141 4.208 4.350 -0.001 0.000 0.268 151 T C 1.870 176.576 174.700 0.010 0.000 1.057 151 T CA 1.821 63.958 62.100 0.061 0.000 1.136 151 T CB -0.255 68.627 68.868 0.023 0.000 0.874 151 T HN 0.375 nan 8.240 nan 0.000 0.466 152 T N 1.558 116.103 114.554 -0.015 0.000 2.821 152 T HA -0.013 4.336 4.350 -0.001 0.000 0.267 152 T C 1.504 176.054 174.700 -0.251 0.000 1.046 152 T CA 0.888 62.885 62.100 -0.171 0.000 1.139 152 T CB -0.395 68.353 68.868 -0.200 0.000 0.871 152 T HN 0.265 nan 8.240 nan 0.000 0.454 153 F N 1.283 121.180 119.950 -0.088 0.000 2.146 153 F HA 0.119 4.646 4.527 -0.000 0.000 0.298 153 F C 2.571 178.250 175.800 -0.201 0.000 1.096 153 F CA 0.604 58.528 58.000 -0.126 0.000 1.275 153 F CB -0.374 38.652 39.000 0.044 0.000 1.008 153 F HN -0.033 nan 8.300 nan 0.000 0.480 154 R N -0.197 120.372 120.500 0.115 0.000 2.075 154 R HA -0.143 4.196 4.340 -0.001 0.000 0.232 154 R C 2.221 178.460 176.300 -0.101 0.000 1.126 154 R CA 2.075 58.224 56.100 0.083 0.000 0.963 154 R CB -0.391 29.976 30.300 0.112 0.000 0.858 154 R HN 0.424 nan 8.270 nan 0.000 0.435 155 T N -4.528 109.933 114.554 -0.154 0.000 3.039 155 T HA 0.164 4.513 4.350 -0.001 0.000 0.250 155 T C 1.322 175.841 174.700 -0.301 0.000 1.052 155 T CA 0.694 62.685 62.100 -0.182 0.000 1.125 155 T CB 0.538 69.344 68.868 -0.103 0.000 0.908 155 T HN 0.385 nan 8.240 nan 0.000 0.473 156 G N 1.651 110.214 108.800 -0.395 0.000 2.143 156 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.248 156 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.248 156 G C 0.250 174.913 174.900 -0.397 0.000 0.991 156 G CA 0.868 45.699 45.100 -0.449 0.000 0.689 156 G HN 1.292 nan 8.290 nan 0.000 0.522 157 T N -4.564 109.779 114.554 -0.351 0.000 2.888 157 T HA 0.594 4.944 4.350 -0.001 0.000 0.288 157 T C 0.283 174.790 174.700 -0.322 0.000 1.063 157 T CA -0.478 61.440 62.100 -0.304 0.000 1.010 157 T CB 1.319 70.121 68.868 -0.110 0.000 1.214 157 T HN 0.333 nan 8.240 nan 0.000 0.533 158 W N 0.363 121.665 121.300 0.003 0.000 3.325 158 W HA 0.268 4.928 4.660 -0.000 0.000 0.370 158 W C 0.821 177.401 176.519 0.101 0.000 1.169 158 W CA -0.583 56.801 57.345 0.065 0.000 1.874 158 W CB 0.082 29.562 29.460 0.032 0.000 1.076 158 W HN 0.718 nan 8.180 nan 0.000 0.684 159 D N 0.885 121.407 120.400 0.204 0.000 2.158 159 D HA -0.212 4.428 4.640 -0.001 0.000 0.197 159 D C 2.218 178.583 176.300 0.108 0.000 0.995 159 D CA 1.679 55.760 54.000 0.136 0.000 0.846 159 D CB -0.531 40.306 40.800 0.061 0.000 0.941 159 D HN 0.203 nan 8.370 nan 0.000 0.456 160 A N -0.577 122.294 122.820 0.085 0.000 2.121 160 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 160 A C 1.194 178.645 177.584 -0.222 0.000 1.154 160 A CA 0.785 52.769 52.037 -0.089 0.000 0.679 160 A CB -0.516 18.382 19.000 -0.171 0.000 0.795 160 A HN 0.281 nan 8.150 nan 0.000 0.458 161 Y N -0.458 119.907 120.300 0.107 0.000 2.467 161 Y HA 0.268 4.818 4.550 -0.001 0.000 0.250 161 Y C 0.810 176.741 175.900 0.052 0.000 1.155 161 Y CA -0.114 58.038 58.100 0.086 0.000 1.249 161 Y CB 0.355 38.890 38.460 0.124 0.000 1.146 161 Y HN 0.137 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.496 120.400 0.161 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.347 56.287 0.100 0.000 0.838 162 K CB 0.000 32.560 32.500 0.101 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543