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 1c63_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM AQQKRWDEAA 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 0.000 175.737 176.300 -0.938 0.000 1.140 1 M CA 0.000 54.751 55.300 -0.915 0.000 0.988 1 M CB 0.000 31.704 32.600 -1.494 0.000 1.302 2 N N 2.292 120.507 118.700 -0.808 0.000 3.020 2 N HA 0.441 5.181 4.740 0.001 0.000 0.248 2 N C -0.193 175.124 175.510 -0.322 0.000 1.480 2 N CA -0.698 52.106 53.050 -0.410 0.000 0.874 2 N CB 0.272 38.695 38.487 -0.107 0.000 1.433 2 N HN 0.581 nan 8.380 nan 0.000 0.530 3 I N -0.224 120.273 120.570 -0.120 0.000 2.208 3 I HA -0.028 4.143 4.170 0.001 0.000 0.245 3 I C 1.200 177.133 176.117 -0.308 0.000 1.097 3 I CA 1.487 62.664 61.300 -0.206 0.000 1.363 3 I CB -0.459 37.395 38.000 -0.244 0.000 1.051 3 I HN 0.593 nan 8.210 nan 0.000 0.413 4 F N 0.968 120.847 119.950 -0.120 0.000 2.075 4 F HA -0.178 4.350 4.527 0.001 0.000 0.297 4 F C 2.534 178.387 175.800 0.089 0.000 1.113 4 F CA 2.000 59.993 58.000 -0.011 0.000 1.218 4 F CB -0.798 38.182 39.000 -0.034 0.000 0.984 4 F HN 0.084 nan 8.300 nan 0.000 0.472 5 E N -0.117 120.158 120.200 0.124 0.000 2.110 5 E HA -0.266 4.085 4.350 0.001 0.000 0.193 5 E C 2.204 178.755 176.600 -0.082 0.000 0.988 5 E CA 1.311 57.712 56.400 0.002 0.000 0.804 5 E CB -0.314 29.311 29.700 -0.125 0.000 0.745 5 E HN 0.414 nan 8.360 nan 0.000 0.458 6 M N 0.786 120.251 119.600 -0.224 0.000 2.073 6 M HA -0.227 4.253 4.480 0.001 0.000 0.258 6 M C 2.137 178.365 176.300 -0.120 0.000 1.070 6 M CA 1.679 56.781 55.300 -0.331 0.000 1.103 6 M CB -0.099 32.247 32.600 -0.424 0.000 1.321 6 M HN 0.139 nan 8.290 nan 0.000 0.405 7 L N -0.246 120.925 121.223 -0.086 0.000 2.201 7 L HA -0.175 4.165 4.340 0.001 0.000 0.212 7 L C 2.586 179.400 176.870 -0.093 0.000 1.105 7 L CA 0.913 55.695 54.840 -0.097 0.000 0.775 7 L CB -0.558 41.360 42.059 -0.235 0.000 0.913 7 L HN 0.352 nan 8.230 nan 0.000 0.440 8 R N 0.760 121.229 120.500 -0.051 0.000 2.115 8 R HA -0.101 4.240 4.340 0.001 0.000 0.230 8 R C 1.950 178.213 176.300 -0.062 0.000 1.111 8 R CA 1.505 57.511 56.100 -0.158 0.000 0.976 8 R CB -0.441 29.821 30.300 -0.062 0.000 0.870 8 R HN 0.273 nan 8.270 nan 0.000 0.445 9 I N 0.297 120.875 120.570 0.013 0.000 2.286 9 I HA -0.188 3.982 4.170 0.001 0.000 0.245 9 I C 1.271 177.443 176.117 0.091 0.000 1.104 9 I CA 1.368 62.710 61.300 0.071 0.000 1.397 9 I CB -0.170 37.934 38.000 0.173 0.000 1.072 9 I HN 0.175 nan 8.210 nan 0.000 0.417 10 D N 0.332 120.809 120.400 0.128 0.000 2.224 10 D HA -0.115 4.525 4.640 0.001 0.000 0.205 10 D C 1.987 178.342 176.300 0.092 0.000 0.965 10 D CA 0.988 55.072 54.000 0.140 0.000 0.852 10 D CB 0.043 40.963 40.800 0.200 0.000 0.947 10 D HN 0.318 nan 8.370 nan 0.000 0.494 11 E N -0.038 120.190 120.200 0.047 0.000 2.389 11 E HA 0.215 4.566 4.350 0.001 0.000 0.199 11 E C 1.357 177.971 176.600 0.023 0.000 0.978 11 E CA 0.413 56.857 56.400 0.073 0.000 0.912 11 E CB 0.818 30.563 29.700 0.075 0.000 0.907 11 E HN 0.175 nan 8.360 nan 0.000 0.494 12 G N 1.690 110.469 108.800 -0.035 0.000 2.698 12 G HA2 -0.231 3.729 3.960 0.001 0.000 0.233 12 G HA3 -0.231 3.729 3.960 0.001 0.000 0.233 12 G C -0.901 173.945 174.900 -0.090 0.000 1.352 12 G CA -0.088 44.972 45.100 -0.066 0.000 0.879 12 G HN 0.188 nan 8.290 nan 0.000 0.567 13 L N -0.090 121.078 121.223 -0.092 0.000 2.482 13 L HA 0.842 5.182 4.340 0.001 0.000 0.269 13 L C -0.178 176.650 176.870 -0.071 0.000 0.967 13 L CA -0.672 54.126 54.840 -0.069 0.000 0.851 13 L CB 1.646 43.665 42.059 -0.066 0.000 1.242 13 L HN 0.772 nan 8.230 nan 0.000 0.404 14 R N 5.423 125.900 120.500 -0.038 0.000 2.532 14 R HA 0.484 4.825 4.340 0.001 0.000 0.297 14 R C 0.219 176.576 176.300 0.096 0.000 0.984 14 R CA -0.684 55.393 56.100 -0.039 0.000 0.884 14 R CB 1.866 32.007 30.300 -0.265 0.000 1.182 14 R HN 0.715 nan 8.270 nan 0.000 0.442 15 L N 1.995 123.256 121.223 0.064 0.000 2.554 15 L HA 0.036 4.376 4.340 0.001 0.000 0.226 15 L C 0.056 176.983 176.870 0.094 0.000 1.137 15 L CA 0.789 55.673 54.840 0.073 0.000 0.863 15 L CB -0.468 41.615 42.059 0.040 0.000 0.985 15 L HN 0.409 nan 8.230 nan 0.000 0.451 16 K N -0.265 120.212 120.400 0.128 0.000 2.328 16 K HA 0.528 4.848 4.320 0.001 0.000 0.246 16 K C -0.411 176.320 176.600 0.218 0.000 0.955 16 K CA -0.759 55.608 56.287 0.134 0.000 0.817 16 K CB 1.617 34.175 32.500 0.097 0.000 1.208 16 K HN -0.170 nan 8.250 nan 0.000 0.432 17 I N 2.887 123.547 120.570 0.151 0.000 2.845 17 I HA -0.033 4.137 4.170 0.001 0.000 0.296 17 I C -0.322 175.961 176.117 0.278 0.000 1.216 17 I CA 0.354 61.747 61.300 0.155 0.000 1.438 17 I CB -0.300 37.726 38.000 0.044 0.000 1.342 17 I HN 0.719 nan 8.210 nan 0.000 0.577 18 Y N 4.031 124.438 120.300 0.178 0.000 2.677 18 Y HA 0.645 5.195 4.550 0.000 0.000 0.334 18 Y C -1.243 174.763 175.900 0.176 0.000 1.154 18 Y CA -1.643 56.553 58.100 0.160 0.000 1.070 18 Y CB 0.921 39.438 38.460 0.096 0.000 1.294 18 Y HN 0.273 nan 8.280 nan 0.000 0.475 19 K N 2.099 122.621 120.400 0.203 0.000 2.159 19 K HA 0.243 4.563 4.320 0.001 0.000 0.266 19 K C -0.903 175.765 176.600 0.113 0.000 0.975 19 K CA -0.846 55.433 56.287 -0.013 0.000 0.865 19 K CB 1.226 33.658 32.500 -0.114 0.000 1.087 19 K HN 0.827 nan 8.250 nan 0.000 0.446 20 D N 0.510 120.919 120.400 0.014 0.000 2.376 20 D HA -0.083 4.558 4.640 0.001 0.000 0.268 20 D C 1.187 177.526 176.300 0.065 0.000 1.252 20 D CA -0.189 53.897 54.000 0.143 0.000 1.041 20 D CB -0.103 40.769 40.800 0.120 0.000 1.109 20 D HN 0.560 nan 8.370 nan 0.000 0.552 21 T N -3.148 111.450 114.554 0.073 0.000 2.962 21 T HA -0.114 4.236 4.350 0.001 0.000 0.270 21 T C 1.015 175.683 174.700 -0.054 0.000 1.088 21 T CA 0.829 62.942 62.100 0.021 0.000 1.127 21 T CB -0.239 68.659 68.868 0.049 0.000 0.883 21 T HN 0.372 nan 8.240 nan 0.000 0.493 22 E N 0.889 121.020 120.200 -0.115 0.000 2.479 22 E HA 0.244 4.594 4.350 0.001 0.000 0.193 22 E C 1.619 177.863 176.600 -0.594 0.000 1.049 22 E CA 0.562 56.768 56.400 -0.323 0.000 0.870 22 E CB 0.065 29.518 29.700 -0.412 0.000 0.944 22 E HN 0.737 nan 8.360 nan 0.000 0.492 23 G N 1.164 109.726 108.800 -0.396 0.000 2.132 23 G HA2 -0.261 3.699 3.960 0.001 0.000 0.234 23 G HA3 -0.261 3.699 3.960 0.001 0.000 0.234 23 G C -0.333 174.319 174.900 -0.412 0.000 0.989 23 G CA -0.066 44.808 45.100 -0.377 0.000 0.676 23 G HN 0.130 nan 8.290 nan 0.000 0.522 24 Y N -0.498 119.690 120.300 -0.187 0.000 2.352 24 Y HA 0.638 5.188 4.550 0.001 0.000 0.326 24 Y C 0.709 176.461 175.900 -0.247 0.000 1.166 24 Y CA -2.066 55.897 58.100 -0.228 0.000 1.182 24 Y CB 0.553 38.944 38.460 -0.114 0.000 1.216 24 Y HN 0.154 nan 8.280 nan 0.000 0.474 25 Y N 1.432 121.781 120.300 0.082 0.000 2.650 25 Y HA 0.230 4.780 4.550 0.000 0.000 0.331 25 Y C 0.633 176.444 175.900 -0.148 0.000 1.165 25 Y CA 0.171 58.237 58.100 -0.055 0.000 1.473 25 Y CB -0.080 38.368 38.460 -0.019 0.000 1.224 25 Y HN 0.488 nan 8.280 nan 0.000 0.533 26 T N 4.479 118.921 114.554 -0.186 0.000 2.841 26 T HA 0.719 5.070 4.350 0.001 0.000 0.296 26 T C -1.172 173.286 174.700 -0.403 0.000 1.166 26 T CA -0.749 61.142 62.100 -0.348 0.000 1.007 26 T CB 2.119 70.606 68.868 -0.635 0.000 1.253 26 T HN 0.494 nan 8.240 nan 0.000 0.511 27 I N -0.352 120.177 120.570 -0.068 0.000 3.004 27 I HA 0.555 4.725 4.170 0.001 0.000 0.305 27 I C 0.566 176.869 176.117 0.309 0.000 1.312 27 I CA 0.243 61.651 61.300 0.179 0.000 0.992 27 I CB 1.668 39.756 38.000 0.147 0.000 1.282 27 I HN 0.926 nan 8.210 nan 0.000 0.449 28 G N 5.114 114.099 108.800 0.310 0.000 2.531 28 G HA2 -0.276 3.684 3.960 0.001 0.000 0.274 28 G HA3 -0.276 3.684 3.960 0.001 0.000 0.274 28 G C -0.056 174.958 174.900 0.191 0.000 1.159 28 G CA 0.261 45.485 45.100 0.205 0.000 0.969 28 G HN 0.708 nan 8.290 nan 0.000 0.554 29 I N 2.803 123.446 120.570 0.120 0.000 2.234 29 I HA 0.448 4.618 4.170 0.001 0.000 0.287 29 I C 1.492 177.750 176.117 0.236 0.000 1.131 29 I CA 0.724 62.014 61.300 -0.017 0.000 1.335 29 I CB -0.072 37.590 38.000 -0.563 0.000 1.511 29 I HN 1.757 nan 8.210 nan 0.000 0.588 30 G N 2.850 111.845 108.800 0.324 0.000 2.249 30 G HA2 -0.345 3.616 3.960 0.001 0.000 0.273 30 G HA3 -0.345 3.616 3.960 0.001 0.000 0.273 30 G C 0.143 175.203 174.900 0.267 0.000 1.036 30 G CA 0.101 45.426 45.100 0.376 0.000 0.824 30 G HN 0.784 nan 8.290 nan 0.000 0.504 31 H N -0.341 118.827 119.070 0.164 0.000 2.911 31 H HA 0.525 5.081 4.556 0.001 0.000 0.273 31 H C 0.698 176.026 175.328 -0.001 0.000 1.157 31 H CA -0.930 55.161 56.048 0.072 0.000 1.402 31 H CB 0.364 30.191 29.762 0.108 0.000 1.463 31 H HN 0.356 nan 8.280 nan 0.000 0.475 32 L N 5.480 126.455 121.223 -0.414 0.000 2.499 32 L HA 0.044 4.384 4.340 0.001 0.000 0.273 32 L C -0.218 176.479 176.870 -0.289 0.000 1.195 32 L CA 0.576 55.249 54.840 -0.279 0.000 0.882 32 L CB 0.240 42.150 42.059 -0.248 0.000 1.133 32 L HN 0.882 nan 8.230 nan 0.000 0.483 33 L N 3.170 124.340 121.223 -0.088 0.000 2.316 33 L HA 0.283 4.623 4.340 0.001 0.000 0.207 33 L C 0.713 177.568 176.870 -0.026 0.000 1.070 33 L CA 0.570 55.406 54.840 -0.006 0.000 0.820 33 L CB 0.085 42.183 42.059 0.065 0.000 0.992 33 L HN 0.805 nan 8.230 nan 0.000 0.466 34 T N -1.678 112.865 114.554 -0.018 0.000 2.893 34 T HA 0.177 4.528 4.350 0.001 0.000 0.337 34 T C -0.334 174.304 174.700 -0.104 0.000 1.587 34 T CA -0.643 61.432 62.100 -0.041 0.000 1.066 34 T CB 1.367 70.258 68.868 0.037 0.000 1.414 34 T HN -0.017 nan 8.240 nan 0.000 0.488 35 K N 1.109 121.358 120.400 -0.252 0.000 2.400 35 K HA 0.144 4.464 4.320 0.001 0.000 0.194 35 K C 1.047 177.621 176.600 -0.043 0.000 1.033 35 K CA 0.073 56.077 56.287 -0.471 0.000 1.021 35 K CB 0.211 32.340 32.500 -0.620 0.000 0.808 35 K HN 0.510 nan 8.250 nan 0.000 0.505 36 S N 2.191 117.912 115.700 0.035 0.000 2.564 36 S HA 0.123 4.594 4.470 0.001 0.000 0.278 36 S C -1.736 172.993 174.600 0.215 0.000 1.333 36 S CA -1.320 56.945 58.200 0.109 0.000 1.048 36 S CB 0.889 64.135 63.200 0.077 0.000 0.900 36 S HN -0.074 nan 8.310 nan 0.000 0.505 37 P HA 0.088 nan 4.420 nan 0.000 0.245 37 P C 0.155 177.644 177.300 0.315 0.000 1.212 37 P CA 0.189 63.405 63.100 0.193 0.000 0.774 37 P CB -0.065 31.697 31.700 0.103 0.000 0.999 38 S N 0.449 116.300 115.700 0.253 0.000 2.439 38 S HA 0.193 4.664 4.470 0.001 0.000 0.282 38 S C 1.029 175.639 174.600 0.017 0.000 1.170 38 S CA -0.681 57.608 58.200 0.148 0.000 1.054 38 S CB 0.072 63.309 63.200 0.061 0.000 0.956 38 S HN -0.123 nan 8.310 nan 0.000 0.490 39 L N 6.195 127.366 121.223 -0.086 0.000 2.201 39 L HA 0.036 4.377 4.340 0.001 0.000 0.212 39 L C 1.890 178.595 176.870 -0.274 0.000 1.105 39 L CA 1.695 56.279 54.840 -0.427 0.000 0.775 39 L CB -0.505 41.385 42.059 -0.283 0.000 0.913 39 L HN 0.686 nan 8.230 nan 0.000 0.440 40 N N -0.052 118.573 118.700 -0.125 0.000 2.171 40 N HA -0.113 4.627 4.740 0.001 0.000 0.184 40 N C 1.837 177.301 175.510 -0.078 0.000 1.021 40 N CA 1.324 54.323 53.050 -0.085 0.000 0.854 40 N CB -0.210 38.252 38.487 -0.042 0.000 0.994 40 N HN 0.485 nan 8.380 nan 0.000 0.426 41 A N 1.717 124.502 122.820 -0.059 0.000 1.873 41 A HA -0.115 4.205 4.320 0.001 0.000 0.218 41 A C 2.456 180.002 177.584 -0.063 0.000 1.193 41 A CA 2.249 54.263 52.037 -0.038 0.000 0.629 41 A CB -1.014 17.985 19.000 -0.001 0.000 0.826 41 A HN 0.333 nan 8.150 nan 0.000 0.447 42 A N -0.484 122.259 122.820 -0.130 0.000 1.917 42 A HA -0.228 4.093 4.320 0.001 0.000 0.219 42 A C 2.111 179.619 177.584 -0.127 0.000 1.182 42 A CA 2.165 54.108 52.037 -0.157 0.000 0.633 42 A CB -0.496 18.252 19.000 -0.420 0.000 0.819 42 A HN 0.562 nan 8.150 nan 0.000 0.448 43 K N -0.564 119.745 120.400 -0.152 0.000 2.147 43 K HA -0.080 4.241 4.320 0.001 0.000 0.205 43 K C 2.424 178.992 176.600 -0.052 0.000 1.049 43 K CA 1.204 57.434 56.287 -0.094 0.000 0.936 43 K CB -0.167 32.280 32.500 -0.088 0.000 0.722 43 K HN 0.450 nan 8.250 nan 0.000 0.446 44 S N 0.697 116.369 115.700 -0.047 0.000 2.355 44 S HA -0.140 4.330 4.470 0.001 0.000 0.222 44 S C 1.757 176.348 174.600 -0.015 0.000 1.031 44 S CA 1.123 59.307 58.200 -0.027 0.000 0.993 44 S CB -0.061 63.126 63.200 -0.022 0.000 0.859 44 S HN 0.202 nan 8.310 nan 0.000 0.453 45 E N 0.953 121.146 120.200 -0.012 0.000 2.051 45 E HA -0.118 4.233 4.350 0.001 0.000 0.192 45 E C 2.121 178.733 176.600 0.019 0.000 0.991 45 E CA 0.889 57.294 56.400 0.009 0.000 0.799 45 E CB -0.729 28.981 29.700 0.016 0.000 0.748 45 E HN 0.450 nan 8.360 nan 0.000 0.449 46 L N 2.189 123.417 121.223 0.008 0.000 2.013 46 L HA -0.214 4.126 4.340 0.001 0.000 0.212 46 L C 1.537 178.405 176.870 -0.004 0.000 1.073 46 L CA 2.025 56.871 54.840 0.010 0.000 0.753 46 L CB -0.636 41.421 42.059 -0.002 0.000 0.890 46 L HN -0.050 nan 8.230 nan 0.000 0.432 47 D N -0.534 119.861 120.400 -0.009 0.000 2.144 47 D HA -0.223 4.417 4.640 0.001 0.000 0.199 47 D C 2.137 178.433 176.300 -0.007 0.000 0.984 47 D CA 1.457 55.451 54.000 -0.009 0.000 0.834 47 D CB -0.090 40.703 40.800 -0.011 0.000 0.955 47 D HN 0.452 nan 8.370 nan 0.000 0.465 48 K N 0.778 121.176 120.400 -0.004 0.000 2.057 48 K HA -0.059 4.262 4.320 0.001 0.000 0.206 48 K C 1.989 178.589 176.600 -0.001 0.000 1.050 48 K CA 1.305 57.591 56.287 -0.001 0.000 0.935 48 K CB -0.031 32.471 32.500 0.004 0.000 0.715 48 K HN 0.017 nan 8.250 nan 0.000 0.439 49 A N 0.921 123.740 122.820 -0.000 0.000 1.930 49 A HA -0.069 4.251 4.320 0.001 0.000 0.217 49 A C 1.956 179.519 177.584 -0.035 0.000 1.175 49 A CA 1.153 53.180 52.037 -0.016 0.000 0.627 49 A CB -0.314 18.665 19.000 -0.034 0.000 0.815 49 A HN 0.312 nan 8.150 nan 0.000 0.443 50 I N -1.663 118.889 120.570 -0.031 0.000 2.703 50 I HA 0.118 4.289 4.170 0.001 0.000 0.259 50 I C 1.819 177.927 176.117 -0.015 0.000 1.151 50 I CA 1.413 62.697 61.300 -0.027 0.000 1.470 50 I CB -1.348 36.638 38.000 -0.022 0.000 1.112 50 I HN 0.529 nan 8.210 nan 0.000 0.437 51 G N 2.523 111.317 108.800 -0.011 0.000 2.131 51 G HA2 -0.219 3.741 3.960 0.001 0.000 0.223 51 G HA3 -0.219 3.741 3.960 0.001 0.000 0.223 51 G C 0.378 175.274 174.900 -0.006 0.000 0.990 51 G CA 0.358 45.453 45.100 -0.007 0.000 0.671 51 G HN 0.575 nan 8.290 nan 0.000 0.521 52 R N -1.953 118.543 120.500 -0.007 0.000 2.756 52 R HA 0.563 4.904 4.340 0.001 0.000 0.273 52 R C -1.530 174.767 176.300 -0.006 0.000 1.030 52 R CA -0.927 55.170 56.100 -0.005 0.000 0.887 52 R CB 0.111 30.408 30.300 -0.004 0.000 1.274 52 R HN 0.116 nan 8.270 nan 0.000 0.461 53 N N 0.708 119.405 118.700 -0.005 0.000 2.462 53 N HA 0.102 4.842 4.740 0.001 0.000 0.242 53 N C 0.252 175.759 175.510 -0.005 0.000 1.010 53 N CA 0.020 53.066 53.050 -0.006 0.000 0.939 53 N CB 1.506 39.990 38.487 -0.006 0.000 1.127 53 N HN 0.676 nan 8.380 nan 0.000 0.509 54 T N 0.654 115.204 114.554 -0.006 0.000 3.044 54 T HA 0.027 4.377 4.350 0.001 0.000 0.255 54 T C 0.878 175.576 174.700 -0.003 0.000 1.073 54 T CA 0.550 62.648 62.100 -0.003 0.000 1.125 54 T CB -0.265 68.602 68.868 -0.002 0.000 0.908 54 T HN 0.595 nan 8.240 nan 0.000 0.480 55 N N 0.753 119.448 118.700 -0.008 0.000 2.800 55 N HA -0.160 4.581 4.740 0.001 0.000 0.250 55 N C 0.924 176.429 175.510 -0.008 0.000 1.078 55 N CA 1.589 54.634 53.050 -0.009 0.000 0.804 55 N CB -1.628 36.857 38.487 -0.003 0.000 1.135 55 N HN 1.287 nan 8.380 nan 0.000 0.565 56 G N -2.410 106.384 108.800 -0.009 0.000 2.143 56 G HA2 -0.167 3.793 3.960 0.001 0.000 0.248 56 G HA3 -0.167 3.793 3.960 0.001 0.000 0.248 56 G C -0.181 174.731 174.900 0.020 0.000 0.991 56 G CA 0.319 45.416 45.100 -0.005 0.000 0.689 56 G HN 1.017 nan 8.290 nan 0.000 0.522 57 V N 1.474 121.399 119.914 0.019 0.000 2.638 57 V HA 0.783 4.904 4.120 0.001 0.000 0.306 57 V C 0.394 176.502 176.094 0.023 0.000 1.052 57 V CA -0.389 61.928 62.300 0.028 0.000 0.885 57 V CB 1.913 33.749 31.823 0.022 0.000 0.999 57 V HN 0.751 nan 8.190 nan 0.000 0.424 58 I N 1.153 121.741 120.570 0.031 0.000 3.145 58 I HA 0.885 5.056 4.170 0.001 0.000 0.313 58 I C 0.236 176.367 176.117 0.024 0.000 1.122 58 I CA -0.651 60.663 61.300 0.023 0.000 0.987 58 I CB 2.545 40.559 38.000 0.024 0.000 1.236 58 I HN 0.639 nan 8.210 nan 0.000 0.453 59 T N -1.134 113.432 114.554 0.018 0.000 2.881 59 T HA 0.300 4.651 4.350 0.001 0.000 0.278 59 T C 0.818 175.531 174.700 0.023 0.000 0.982 59 T CA -0.505 61.605 62.100 0.017 0.000 0.989 59 T CB 1.678 70.553 68.868 0.012 0.000 1.058 59 T HN 0.861 nan 8.240 nan 0.000 0.529 60 K N 0.470 120.882 120.400 0.020 0.000 2.044 60 K HA -0.214 4.106 4.320 0.001 0.000 0.210 60 K C 1.604 178.223 176.600 0.030 0.000 1.049 60 K CA 2.471 58.772 56.287 0.022 0.000 0.927 60 K CB -0.623 31.886 32.500 0.014 0.000 0.713 60 K HN 0.753 nan 8.250 nan 0.000 0.443 61 D N 0.284 120.698 120.400 0.023 0.000 2.123 61 D HA -0.170 4.470 4.640 0.001 0.000 0.196 61 D C 1.688 178.008 176.300 0.033 0.000 0.992 61 D CA 1.489 55.505 54.000 0.026 0.000 0.833 61 D CB -0.074 40.734 40.800 0.014 0.000 0.954 61 D HN 0.396 nan 8.370 nan 0.000 0.455 62 E N 0.512 120.727 120.200 0.026 0.000 2.110 62 E HA -0.142 4.209 4.350 0.001 0.000 0.193 62 E C 2.192 178.812 176.600 0.034 0.000 0.988 62 E CA 0.938 57.350 56.400 0.020 0.000 0.804 62 E CB -0.139 29.566 29.700 0.009 0.000 0.745 62 E HN 0.315 nan 8.360 nan 0.000 0.458 63 A N 1.520 124.369 122.820 0.049 0.000 1.902 63 A HA -0.237 4.084 4.320 0.001 0.000 0.217 63 A C 1.926 179.594 177.584 0.139 0.000 1.181 63 A CA 1.470 53.553 52.037 0.077 0.000 0.623 63 A CB -0.384 18.656 19.000 0.066 0.000 0.818 63 A HN 0.151 nan 8.150 nan 0.000 0.443 64 E N -0.516 119.768 120.200 0.139 0.000 2.150 64 E HA -0.169 4.181 4.350 0.001 0.000 0.193 64 E C 2.046 178.771 176.600 0.208 0.000 0.985 64 E CA 1.089 57.621 56.400 0.219 0.000 0.814 64 E CB -0.085 29.703 29.700 0.147 0.000 0.752 64 E HN 0.616 nan 8.360 nan 0.000 0.466 65 K N 0.989 121.461 120.400 0.120 0.000 2.002 65 K HA -0.146 4.175 4.320 0.001 0.000 0.209 65 K C 2.157 178.823 176.600 0.111 0.000 1.048 65 K CA 1.004 57.343 56.287 0.087 0.000 0.930 65 K CB -0.096 32.427 32.500 0.038 0.000 0.714 65 K HN 0.087 nan 8.250 nan 0.000 0.438 66 L N 0.304 121.581 121.223 0.092 0.000 2.043 66 L HA -0.221 4.120 4.340 0.001 0.000 0.212 66 L C 2.497 179.529 176.870 0.270 0.000 1.075 66 L CA 1.132 56.012 54.840 0.068 0.000 0.752 66 L CB -0.536 41.462 42.059 -0.102 0.000 0.891 66 L HN 0.232 nan 8.230 nan 0.000 0.432 67 F N 1.528 121.583 119.950 0.174 0.000 2.102 67 F HA -0.218 4.309 4.527 0.001 0.000 0.298 67 F C 2.427 178.413 175.800 0.311 0.000 1.105 67 F CA 1.550 59.716 58.000 0.276 0.000 1.239 67 F CB -0.531 38.617 39.000 0.247 0.000 0.991 67 F HN 0.114 nan 8.300 nan 0.000 0.474 68 N N 0.540 119.367 118.700 0.211 0.000 2.104 68 N HA -0.204 4.536 4.740 0.001 0.000 0.190 68 N C 1.871 177.451 175.510 0.115 0.000 1.024 68 N CA 1.692 54.833 53.050 0.153 0.000 0.853 68 N CB -0.653 37.892 38.487 0.096 0.000 1.008 68 N HN 0.513 nan 8.380 nan 0.000 0.424 69 Q N 0.281 120.153 119.800 0.121 0.000 2.084 69 Q HA -0.114 4.227 4.340 0.001 0.000 0.202 69 Q C 1.138 177.201 176.000 0.105 0.000 0.978 69 Q CA 1.147 57.007 55.803 0.095 0.000 0.844 69 Q CB -0.015 28.774 28.738 0.086 0.000 0.898 69 Q HN 0.330 nan 8.270 nan 0.000 0.426 70 D N -0.224 120.281 120.400 0.176 0.000 2.117 70 D HA -0.118 4.522 4.640 0.001 0.000 0.197 70 D C 1.943 178.346 176.300 0.172 0.000 0.987 70 D CA 0.843 54.957 54.000 0.190 0.000 0.829 70 D CB -0.123 40.892 40.800 0.358 0.000 0.961 70 D HN 0.034 nan 8.370 nan 0.000 0.460 71 V N 1.190 121.163 119.914 0.099 0.000 2.261 71 V HA -0.223 3.897 4.120 0.001 0.000 0.246 71 V C 2.213 178.284 176.094 -0.037 0.000 1.047 71 V CA 1.810 64.069 62.300 -0.069 0.000 1.015 71 V CB -0.449 31.043 31.823 -0.553 0.000 0.642 71 V HN 0.136 nan 8.190 nan 0.000 0.446 72 D N 0.428 120.827 120.400 -0.001 0.000 2.116 72 D HA -0.199 4.441 4.640 0.001 0.000 0.193 72 D C 2.142 178.438 176.300 -0.007 0.000 0.998 72 D CA 1.902 55.906 54.000 0.008 0.000 0.836 72 D CB -0.128 40.693 40.800 0.035 0.000 0.951 72 D HN 0.384 nan 8.370 nan 0.000 0.449 73 A N 0.605 123.429 122.820 0.007 0.000 1.933 73 A HA 0.011 4.331 4.320 0.001 0.000 0.218 73 A C 2.411 179.978 177.584 -0.029 0.000 1.175 73 A CA 2.412 54.443 52.037 -0.010 0.000 0.628 73 A CB -0.867 18.130 19.000 -0.004 0.000 0.814 73 A HN 0.332 nan 8.150 nan 0.000 0.444 74 A N -0.407 122.406 122.820 -0.012 0.000 1.845 74 A HA -0.049 4.271 4.320 0.001 0.000 0.215 74 A C 2.229 179.773 177.584 -0.067 0.000 1.195 74 A CA 1.935 53.962 52.037 -0.017 0.000 0.616 74 A CB -1.144 17.896 19.000 0.067 0.000 0.832 74 A HN 0.443 nan 8.150 nan 0.000 0.443 75 V N -0.133 119.733 119.914 -0.081 0.000 2.332 75 V HA -0.297 3.823 4.120 0.001 0.000 0.248 75 V C 2.655 178.644 176.094 -0.176 0.000 1.055 75 V CA 2.425 64.629 62.300 -0.159 0.000 1.038 75 V CB -0.851 30.899 31.823 -0.121 0.000 0.651 75 V HN 0.521 nan 8.190 nan 0.000 0.450 76 R N -0.038 120.399 120.500 -0.105 0.000 2.115 76 R HA -0.077 4.263 4.340 0.001 0.000 0.230 76 R C 2.448 178.692 176.300 -0.094 0.000 1.111 76 R CA 1.267 57.312 56.100 -0.092 0.000 0.976 76 R CB -0.741 29.526 30.300 -0.053 0.000 0.870 76 R HN 0.611 nan 8.270 nan 0.000 0.445 77 G N 0.892 109.641 108.800 -0.086 0.000 2.418 77 G HA2 -0.247 3.714 3.960 0.001 0.000 0.217 77 G HA3 -0.247 3.714 3.960 0.001 0.000 0.217 77 G C 1.400 176.246 174.900 -0.091 0.000 1.158 77 G CA 0.632 45.687 45.100 -0.074 0.000 0.771 77 G HN 0.175 nan 8.290 nan 0.000 0.545 78 I N 0.452 120.942 120.570 -0.135 0.000 2.127 78 I HA -0.163 4.007 4.170 0.001 0.000 0.241 78 I C 2.691 178.710 176.117 -0.163 0.000 1.075 78 I CA 0.909 62.110 61.300 -0.164 0.000 1.334 78 I CB -0.182 37.626 38.000 -0.320 0.000 1.040 78 I HN 0.121 nan 8.210 nan 0.000 0.405 79 L N 0.065 121.159 121.223 -0.214 0.000 2.191 79 L HA -0.170 4.171 4.340 0.001 0.000 0.212 79 L C 2.453 179.282 176.870 -0.069 0.000 1.103 79 L CA 0.810 55.565 54.840 -0.142 0.000 0.769 79 L CB -0.603 41.373 42.059 -0.137 0.000 0.908 79 L HN 0.258 nan 8.230 nan 0.000 0.438 80 R N -0.546 119.915 120.500 -0.065 0.000 2.200 80 R HA 0.075 4.415 4.340 0.001 0.000 0.208 80 R C 0.761 177.045 176.300 -0.028 0.000 1.033 80 R CA 0.085 56.162 56.100 -0.039 0.000 1.000 80 R CB -0.886 29.392 30.300 -0.036 0.000 0.906 80 R HN 0.280 nan 8.270 nan 0.000 0.462 81 N N 1.097 119.779 118.700 -0.031 0.000 2.444 81 N HA 0.117 4.858 4.740 0.001 0.000 0.271 81 N C 0.454 175.964 175.510 -0.000 0.000 1.069 81 N CA 0.228 53.269 53.050 -0.015 0.000 0.965 81 N CB 1.701 40.177 38.487 -0.018 0.000 1.092 81 N HN 0.024 nan 8.380 nan 0.000 0.476 82 A N 4.559 127.382 122.820 0.005 0.000 2.015 82 A HA -0.066 4.254 4.320 0.001 0.000 0.219 82 A C 1.923 179.520 177.584 0.022 0.000 1.163 82 A CA 1.012 53.057 52.037 0.013 0.000 0.646 82 A CB -0.013 18.993 19.000 0.010 0.000 0.806 82 A HN 0.607 nan 8.150 nan 0.000 0.448 83 K N -0.177 120.237 120.400 0.022 0.000 2.076 83 K HA 0.139 4.460 4.320 0.001 0.000 0.204 83 K C 1.794 178.421 176.600 0.045 0.000 1.051 83 K CA 0.927 57.233 56.287 0.031 0.000 0.949 83 K CB -0.501 32.016 32.500 0.028 0.000 0.726 83 K HN 0.546 nan 8.250 nan 0.000 0.443 84 L N 0.557 121.805 121.223 0.041 0.000 2.127 84 L HA 0.009 4.349 4.340 0.001 0.000 0.203 84 L C 2.570 179.500 176.870 0.100 0.000 1.080 84 L CA 0.744 55.622 54.840 0.063 0.000 0.768 84 L CB -0.374 41.706 42.059 0.035 0.000 0.924 84 L HN 0.114 nan 8.230 nan 0.000 0.444 85 K N 0.727 121.168 120.400 0.069 0.000 2.074 85 K HA -0.175 4.146 4.320 0.001 0.000 0.209 85 K C -0.608 176.080 176.600 0.148 0.000 1.048 85 K CA 1.645 57.991 56.287 0.097 0.000 0.926 85 K CB -0.710 31.816 32.500 0.044 0.000 0.713 85 K HN 0.183 nan 8.250 nan 0.000 0.444 86 P HA -0.088 nan 4.420 nan 0.000 0.221 86 P C 1.320 178.686 177.300 0.111 0.000 1.150 86 P CA 0.842 63.998 63.100 0.093 0.000 0.800 86 P CB 0.073 31.811 31.700 0.063 0.000 0.787 87 V N -1.224 118.769 119.914 0.132 0.000 2.379 87 V HA -0.236 3.885 4.120 0.001 0.000 0.245 87 V C 2.410 178.599 176.094 0.158 0.000 1.044 87 V CA 1.459 63.845 62.300 0.142 0.000 1.036 87 V CB -1.475 30.438 31.823 0.149 0.000 0.664 87 V HN -0.008 nan 8.190 nan 0.000 0.453 88 Y N 1.705 122.051 120.300 0.077 0.000 2.081 88 Y HA -0.293 4.256 4.550 -0.001 0.000 0.280 88 Y C 2.355 178.287 175.900 0.052 0.000 1.163 88 Y CA 2.261 60.398 58.100 0.061 0.000 1.135 88 Y CB -0.345 38.137 38.460 0.037 0.000 0.970 88 Y HN 0.275 nan 8.280 nan 0.000 0.498 89 D N -0.803 119.692 120.400 0.159 0.000 2.263 89 D HA -0.137 4.504 4.640 0.001 0.000 0.208 89 D C 2.331 178.635 176.300 0.007 0.000 0.971 89 D CA 1.374 55.417 54.000 0.073 0.000 0.867 89 D CB -0.352 40.520 40.800 0.120 0.000 0.929 89 D HN 0.503 nan 8.370 nan 0.000 0.492 90 S N -0.714 115.005 115.700 0.032 0.000 2.489 90 S HA 0.009 4.479 4.470 0.001 0.000 0.228 90 S C 1.002 175.631 174.600 0.048 0.000 0.995 90 S CA -0.059 58.168 58.200 0.046 0.000 0.934 90 S CB -0.118 63.123 63.200 0.070 0.000 0.771 90 S HN 0.093 nan 8.310 nan 0.000 0.522 91 L N 2.956 124.170 121.223 -0.016 0.000 2.421 91 L HA 0.386 4.726 4.340 0.001 0.000 0.263 91 L C 0.524 177.327 176.870 -0.112 0.000 1.122 91 L CA -0.985 53.837 54.840 -0.030 0.000 0.804 91 L CB 0.493 42.486 42.059 -0.110 0.000 1.150 91 L HN 0.344 nan 8.230 nan 0.000 0.457 92 D N 1.089 121.426 120.400 -0.104 0.000 2.377 92 D HA 0.083 4.723 4.640 0.001 0.000 0.245 92 D C 0.777 176.958 176.300 -0.198 0.000 1.196 92 D CA -0.139 53.782 54.000 -0.132 0.000 0.962 92 D CB 1.360 42.080 40.800 -0.133 0.000 1.127 92 D HN 0.574 nan 8.370 nan 0.000 0.471 93 A N 0.781 123.511 122.820 -0.150 0.000 1.908 93 A HA -0.120 4.201 4.320 0.001 0.000 0.218 93 A C 2.377 179.859 177.584 -0.169 0.000 1.181 93 A CA 1.543 53.505 52.037 -0.126 0.000 0.627 93 A CB -0.897 18.083 19.000 -0.034 0.000 0.818 93 A HN 0.445 nan 8.150 nan 0.000 0.445 94 V N -0.059 119.695 119.914 -0.266 0.000 2.261 94 V HA -0.276 3.844 4.120 0.001 0.000 0.246 94 V C 2.615 178.357 176.094 -0.586 0.000 1.047 94 V CA 2.303 64.293 62.300 -0.516 0.000 1.015 94 V CB -0.824 30.574 31.823 -0.708 0.000 0.642 94 V HN 0.535 nan 8.190 nan 0.000 0.446 95 R N -0.459 119.708 120.500 -0.555 0.000 2.120 95 R HA -0.118 4.222 4.340 0.001 0.000 0.234 95 R C 2.521 178.460 176.300 -0.602 0.000 1.123 95 R CA 1.230 56.917 56.100 -0.689 0.000 0.975 95 R CB -0.340 29.607 30.300 -0.589 0.000 0.866 95 R HN 0.469 nan 8.270 nan 0.000 0.446 96 R N 0.291 120.547 120.500 -0.407 0.000 2.091 96 R HA -0.125 4.215 4.340 0.001 0.000 0.238 96 R C 2.323 178.532 176.300 -0.151 0.000 1.136 96 R CA 1.540 57.444 56.100 -0.326 0.000 0.959 96 R CB -0.358 29.688 30.300 -0.424 0.000 0.856 96 R HN 0.214 nan 8.270 nan 0.000 0.437 97 A N 0.929 123.650 122.820 -0.166 0.000 1.933 97 A HA -0.125 4.196 4.320 0.001 0.000 0.218 97 A C 2.318 179.815 177.584 -0.145 0.000 1.175 97 A CA 1.675 53.671 52.037 -0.068 0.000 0.628 97 A CB -0.576 18.485 19.000 0.101 0.000 0.814 97 A HN 0.424 nan 8.150 nan 0.000 0.444 98 A N -0.768 121.836 122.820 -0.360 0.000 1.933 98 A HA -0.000 4.320 4.320 0.001 0.000 0.218 98 A C 2.083 179.554 177.584 -0.188 0.000 1.175 98 A CA 1.664 53.478 52.037 -0.372 0.000 0.628 98 A CB -0.458 18.027 19.000 -0.858 0.000 0.814 98 A HN 0.630 nan 8.150 nan 0.000 0.444 99 L N -0.374 120.732 121.223 -0.195 0.000 2.240 99 L HA 0.082 4.422 4.340 0.001 0.000 0.211 99 L C 2.069 178.980 176.870 0.068 0.000 1.106 99 L CA 1.218 56.105 54.840 0.078 0.000 0.793 99 L CB -0.303 41.875 42.059 0.199 0.000 0.927 99 L HN 0.410 nan 8.230 nan 0.000 0.446 100 I N -0.439 120.164 120.570 0.056 0.000 2.252 100 I HA -0.274 3.896 4.170 0.001 0.000 0.245 100 I C 2.333 178.487 176.117 0.062 0.000 1.102 100 I CA 1.142 62.473 61.300 0.052 0.000 1.385 100 I CB -0.593 37.422 38.000 0.025 0.000 1.064 100 I HN 0.402 nan 8.210 nan 0.000 0.414 101 N N 1.530 120.251 118.700 0.034 0.000 2.036 101 N HA -0.222 4.518 4.740 0.001 0.000 0.195 101 N C 1.967 177.551 175.510 0.124 0.000 1.037 101 N CA 1.939 55.035 53.050 0.076 0.000 0.855 101 N CB -0.142 38.400 38.487 0.091 0.000 1.033 101 N HN 0.275 nan 8.380 nan 0.000 0.423 102 M N -0.114 119.504 119.600 0.029 0.000 2.080 102 M HA -0.146 4.335 4.480 0.001 0.000 0.260 102 M C 2.303 178.534 176.300 -0.116 0.000 1.068 102 M CA 1.157 56.364 55.300 -0.155 0.000 1.109 102 M CB -0.293 32.067 32.600 -0.399 0.000 1.342 102 M HN -0.055 nan 8.290 nan 0.000 0.405 103 V N -0.039 119.850 119.914 -0.041 0.000 2.343 103 V HA -0.269 3.852 4.120 0.001 0.000 0.247 103 V C 2.149 178.259 176.094 0.028 0.000 1.051 103 V CA 1.901 64.183 62.300 -0.030 0.000 1.036 103 V CB -0.723 31.087 31.823 -0.022 0.000 0.654 103 V HN 0.377 nan 8.190 nan 0.000 0.451 104 F N 0.697 120.624 119.950 -0.040 0.000 2.091 104 F HA -0.304 4.223 4.527 0.000 0.000 0.299 104 F C 2.573 178.383 175.800 0.017 0.000 1.103 104 F CA 2.563 60.563 58.000 -0.001 0.000 1.228 104 F CB -0.239 38.778 39.000 0.029 0.000 0.984 104 F HN 0.165 nan 8.300 nan 0.000 0.477 105 Q N -0.067 119.893 119.800 0.267 0.000 2.062 105 Q HA -0.153 4.187 4.340 0.001 0.000 0.196 105 Q C 1.929 177.957 176.000 0.048 0.000 0.967 105 Q CA 1.809 57.734 55.803 0.203 0.000 0.832 105 Q CB -0.087 28.805 28.738 0.257 0.000 0.899 105 Q HN 0.631 nan 8.270 nan 0.000 0.442 106 M N -2.248 117.338 119.600 -0.024 0.000 2.313 106 M HA 0.403 4.884 4.480 0.001 0.000 0.273 106 M C 0.285 176.550 176.300 -0.058 0.000 1.049 106 M CA 0.473 55.747 55.300 -0.044 0.000 1.004 106 M CB 1.299 33.851 32.600 -0.080 0.000 1.461 106 M HN 0.103 nan 8.290 nan 0.000 0.514 107 G N 2.016 110.770 108.800 -0.077 0.000 2.728 107 G HA2 -0.208 3.752 3.960 0.001 0.000 0.686 107 G HA3 -0.208 3.752 3.960 0.001 0.000 0.686 107 G C -0.147 174.716 174.900 -0.061 0.000 1.337 107 G CA 0.090 45.146 45.100 -0.072 0.000 0.861 107 G HN 0.601 nan 8.290 nan 0.000 0.597 108 E N -0.133 120.035 120.200 -0.053 0.000 2.070 108 E HA -0.196 4.154 4.350 0.001 0.000 0.197 108 E C 2.763 179.350 176.600 -0.021 0.000 1.004 108 E CA 2.623 58.998 56.400 -0.041 0.000 0.805 108 E CB -0.086 29.592 29.700 -0.038 0.000 0.744 108 E HN 0.755 nan 8.360 nan 0.000 0.451 109 T N -0.892 113.653 114.554 -0.015 0.000 2.643 109 T HA -0.136 4.215 4.350 0.001 0.000 0.264 109 T C 1.963 176.682 174.700 0.032 0.000 1.045 109 T CA 1.077 63.180 62.100 0.005 0.000 1.155 109 T CB -1.055 67.812 68.868 -0.001 0.000 0.863 109 T HN 0.339 nan 8.240 nan 0.000 0.420 110 G N 1.145 109.963 108.800 0.029 0.000 2.469 110 G HA2 -0.192 3.768 3.960 0.001 0.000 0.219 110 G HA3 -0.192 3.768 3.960 0.001 0.000 0.219 110 G C 1.700 176.687 174.900 0.145 0.000 1.150 110 G CA 1.067 46.217 45.100 0.084 0.000 0.763 110 G HN 0.460 nan 8.290 nan 0.000 0.561 111 V N 1.372 121.282 119.914 -0.005 0.000 2.379 111 V HA -0.021 4.099 4.120 0.001 0.000 0.245 111 V C 3.266 179.404 176.094 0.073 0.000 1.044 111 V CA 1.678 63.912 62.300 -0.110 0.000 1.036 111 V CB -0.697 30.986 31.823 -0.233 0.000 0.664 111 V HN 0.465 nan 8.190 nan 0.000 0.453 112 A N 0.608 123.465 122.820 0.061 0.000 2.131 112 A HA -0.083 4.237 4.320 0.001 0.000 0.220 112 A C 2.079 179.732 177.584 0.115 0.000 1.158 112 A CA 1.569 53.649 52.037 0.073 0.000 0.665 112 A CB -0.786 18.237 19.000 0.038 0.000 0.795 112 A HN 0.577 nan 8.150 nan 0.000 0.460 113 G N -2.450 106.453 108.800 0.172 0.000 3.262 113 G HA2 0.304 4.264 3.960 0.001 0.000 0.228 113 G HA3 0.304 4.264 3.960 0.001 0.000 0.228 113 G C 0.091 175.054 174.900 0.105 0.000 1.197 113 G CA -0.122 45.048 45.100 0.118 0.000 0.819 113 G HN 0.326 nan 8.290 nan 0.000 0.531 114 F N 0.746 120.678 119.950 -0.030 0.000 2.983 114 F HA 0.276 4.803 4.527 -0.001 0.000 0.307 114 F C 1.928 177.709 175.800 -0.032 0.000 1.218 114 F CA -0.705 57.275 58.000 -0.033 0.000 1.323 114 F CB 0.161 39.123 39.000 -0.062 0.000 0.989 114 F HN -0.052 nan 8.300 nan 0.000 0.509 115 T N 0.223 114.838 114.554 0.103 0.000 2.620 115 T HA -0.282 4.068 4.350 0.001 0.000 0.267 115 T C 1.847 176.568 174.700 0.035 0.000 1.044 115 T CA 2.335 64.469 62.100 0.057 0.000 1.161 115 T CB -0.118 68.763 68.868 0.022 0.000 0.862 115 T HN 0.322 nan 8.240 nan 0.000 0.438 116 N N 1.009 119.717 118.700 0.014 0.000 2.120 116 N HA -0.039 4.701 4.740 0.001 0.000 0.188 116 N C 2.101 177.614 175.510 0.005 0.000 1.024 116 N CA 1.268 54.317 53.050 -0.001 0.000 0.852 116 N CB -0.636 37.839 38.487 -0.021 0.000 1.003 116 N HN 0.259 nan 8.380 nan 0.000 0.424 117 S N 0.448 116.170 115.700 0.035 0.000 2.383 117 S HA 0.010 4.480 4.470 0.001 0.000 0.227 117 S C 1.709 176.298 174.600 -0.018 0.000 1.026 117 S CA 0.448 58.661 58.200 0.021 0.000 0.981 117 S CB -0.215 63.041 63.200 0.093 0.000 0.818 117 S HN 0.103 nan 8.310 nan 0.000 0.472 118 L N 2.009 123.245 121.223 0.022 0.000 2.046 118 L HA -0.003 4.337 4.340 0.001 0.000 0.208 118 L C 2.533 179.410 176.870 0.012 0.000 1.077 118 L CA 1.599 56.451 54.840 0.021 0.000 0.747 118 L CB -0.978 41.114 42.059 0.054 0.000 0.896 118 L HN 0.272 nan 8.230 nan 0.000 0.432 119 R N -0.774 119.728 120.500 0.002 0.000 2.075 119 R HA -0.151 4.189 4.340 0.001 0.000 0.232 119 R C 2.234 178.506 176.300 -0.046 0.000 1.126 119 R CA 1.496 57.588 56.100 -0.014 0.000 0.963 119 R CB -0.221 30.071 30.300 -0.013 0.000 0.858 119 R HN 0.275 nan 8.270 nan 0.000 0.435 120 M N 0.328 119.894 119.600 -0.056 0.000 2.117 120 M HA -0.131 4.349 4.480 0.001 0.000 0.262 120 M C 2.460 178.669 176.300 -0.152 0.000 1.065 120 M CA 1.963 57.205 55.300 -0.098 0.000 1.114 120 M CB -0.227 32.332 32.600 -0.069 0.000 1.361 120 M HN 0.325 nan 8.290 nan 0.000 0.408 121 A N -0.587 122.189 122.820 -0.074 0.000 1.930 121 A HA -0.220 4.101 4.320 0.001 0.000 0.217 121 A C 1.991 179.539 177.584 -0.060 0.000 1.175 121 A CA 1.578 53.614 52.037 -0.001 0.000 0.627 121 A CB -0.743 18.364 19.000 0.179 0.000 0.815 121 A HN 0.557 nan 8.150 nan 0.000 0.443 122 Q N -0.662 119.124 119.800 -0.024 0.000 2.135 122 Q HA -0.230 4.111 4.340 0.001 0.000 0.204 122 Q C 1.920 177.857 176.000 -0.105 0.000 0.981 122 Q CA 1.725 57.519 55.803 -0.015 0.000 0.856 122 Q CB -0.109 28.632 28.738 0.004 0.000 0.902 122 Q HN 0.800 nan 8.270 nan 0.000 0.425 123 Q N -0.192 119.505 119.800 -0.170 0.000 2.482 123 Q HA -0.023 4.317 4.340 0.001 0.000 0.209 123 Q C -0.336 175.435 176.000 -0.381 0.000 0.961 123 Q CA 0.317 55.992 55.803 -0.213 0.000 0.945 123 Q CB 0.379 29.006 28.738 -0.186 0.000 1.012 123 Q HN 0.179 nan 8.270 nan 0.000 0.515 124 K N -0.080 119.905 120.400 -0.691 0.000 3.192 124 K HA -0.196 4.125 4.320 0.001 0.000 0.278 124 K C -0.745 175.044 176.600 -1.351 0.000 1.164 124 K CA 0.596 56.011 56.287 -1.453 0.000 0.816 124 K CB -1.460 30.588 32.500 -0.752 0.000 1.256 124 K HN 0.267 nan 8.250 nan 0.000 0.497 125 R N 0.282 120.300 120.500 -0.803 0.000 3.171 125 R HA 0.126 4.466 4.340 0.001 0.000 0.241 125 R C 0.815 176.968 176.300 -0.245 0.000 1.421 125 R CA -0.340 55.503 56.100 -0.429 0.000 1.444 125 R CB -0.265 29.895 30.300 -0.234 0.000 1.247 125 R HN 0.268 nan 8.270 nan 0.000 0.636 126 W N 0.767 122.078 121.300 0.018 0.000 2.335 126 W HA -0.221 4.440 4.660 0.002 0.000 0.311 126 W C 1.580 178.112 176.519 0.021 0.000 1.213 126 W CA 0.415 57.779 57.345 0.032 0.000 1.274 126 W CB -0.027 29.461 29.460 0.047 0.000 1.148 126 W HN 0.445 nan 8.180 nan 0.000 0.498 127 D N 0.374 120.906 120.400 0.221 0.000 2.144 127 D HA -0.160 4.481 4.640 0.001 0.000 0.200 127 D C 1.954 178.298 176.300 0.073 0.000 0.978 127 D CA 1.579 55.656 54.000 0.128 0.000 0.833 127 D CB -0.120 40.732 40.800 0.087 0.000 0.961 127 D HN 0.441 nan 8.370 nan 0.000 0.470 128 E N 1.127 121.352 120.200 0.041 0.000 2.072 128 E HA -0.084 4.267 4.350 0.001 0.000 0.190 128 E C 2.224 178.833 176.600 0.014 0.000 0.982 128 E CA 0.694 57.099 56.400 0.009 0.000 0.803 128 E CB -0.160 29.528 29.700 -0.020 0.000 0.755 128 E HN 0.105 nan 8.360 nan 0.000 0.453 129 A N 2.301 125.139 122.820 0.031 0.000 1.908 129 A HA -0.129 4.192 4.320 0.001 0.000 0.218 129 A C 2.555 180.159 177.584 0.034 0.000 1.181 129 A CA 2.095 54.144 52.037 0.020 0.000 0.627 129 A CB -0.792 18.228 19.000 0.033 0.000 0.818 129 A HN 0.334 nan 8.150 nan 0.000 0.445 130 A N -0.745 122.120 122.820 0.075 0.000 1.883 130 A HA -0.039 4.281 4.320 0.001 0.000 0.217 130 A C 2.258 179.856 177.584 0.025 0.000 1.186 130 A CA 1.923 54.008 52.037 0.079 0.000 0.624 130 A CB -0.962 18.102 19.000 0.107 0.000 0.822 130 A HN 0.422 nan 8.150 nan 0.000 0.444 131 V N 1.005 120.924 119.914 0.007 0.000 2.358 131 V HA -0.224 3.897 4.120 0.001 0.000 0.246 131 V C 2.486 178.555 176.094 -0.042 0.000 1.047 131 V CA 2.045 64.323 62.300 -0.037 0.000 1.035 131 V CB -0.862 30.946 31.823 -0.026 0.000 0.658 131 V HN 0.735 nan 8.190 nan 0.000 0.452 132 N N 0.161 118.856 118.700 -0.009 0.000 2.244 132 N HA -0.101 4.640 4.740 0.001 0.000 0.183 132 N C 1.863 177.401 175.510 0.047 0.000 1.016 132 N CA 1.188 54.237 53.050 -0.002 0.000 0.866 132 N CB -0.028 38.460 38.487 0.001 0.000 0.980 132 N HN 0.426 nan 8.380 nan 0.000 0.430 133 L N 0.775 122.065 121.223 0.112 0.000 2.131 133 L HA -0.093 4.248 4.340 0.001 0.000 0.210 133 L C 2.447 179.488 176.870 0.284 0.000 1.092 133 L CA 1.073 56.101 54.840 0.313 0.000 0.759 133 L CB -0.346 41.929 42.059 0.359 0.000 0.903 133 L HN 0.151 nan 8.230 nan 0.000 0.435 134 A N -0.558 122.255 122.820 -0.012 0.000 2.121 134 A HA -0.118 4.202 4.320 0.001 0.000 0.218 134 A C 1.366 178.782 177.584 -0.280 0.000 1.154 134 A CA 0.785 52.579 52.037 -0.404 0.000 0.679 134 A CB -0.275 18.229 19.000 -0.827 0.000 0.795 134 A HN 0.255 nan 8.150 nan 0.000 0.458 135 K N 1.790 122.132 120.400 -0.097 0.000 2.480 135 K HA 0.205 4.526 4.320 0.001 0.000 0.241 135 K C -0.534 176.073 176.600 0.012 0.000 1.261 135 K CA 0.267 56.526 56.287 -0.048 0.000 1.193 135 K CB -0.258 32.209 32.500 -0.055 0.000 1.598 135 K HN 0.537 nan 8.250 nan 0.000 0.278 136 S N -1.316 114.449 115.700 0.107 0.000 2.570 136 S HA 0.276 4.747 4.470 0.001 0.000 0.270 136 S C 0.556 175.294 174.600 0.229 0.000 1.149 136 S CA -1.161 57.131 58.200 0.153 0.000 0.837 136 S CB 1.999 65.385 63.200 0.310 0.000 1.124 136 S HN 0.463 nan 8.310 nan 0.000 0.465 137 R N -0.170 120.448 120.500 0.197 0.000 2.091 137 R HA -0.126 4.214 4.340 0.001 0.000 0.238 137 R C 1.859 178.333 176.300 0.289 0.000 1.136 137 R CA 2.070 58.287 56.100 0.196 0.000 0.959 137 R CB -0.503 29.895 30.300 0.163 0.000 0.856 137 R HN 0.790 nan 8.270 nan 0.000 0.437 138 W N 0.693 122.113 121.300 0.199 0.000 2.302 138 W HA -0.321 4.340 4.660 0.002 0.000 0.320 138 W C 1.898 178.544 176.519 0.211 0.000 1.241 138 W CA 2.007 59.490 57.345 0.231 0.000 1.264 138 W CB -1.019 28.657 29.460 0.360 0.000 1.154 138 W HN 0.218 nan 8.180 nan 0.000 0.483 139 Y N 1.398 121.688 120.300 -0.016 0.000 2.200 139 Y HA -0.207 4.343 4.550 0.001 0.000 0.290 139 Y C 2.143 177.955 175.900 -0.146 0.000 1.137 139 Y CA 2.671 60.596 58.100 -0.291 0.000 1.163 139 Y CB -0.907 37.458 38.460 -0.158 0.000 0.988 139 Y HN 0.013 nan 8.280 nan 0.000 0.518 140 N N -0.714 118.044 118.700 0.097 0.000 2.331 140 N HA -0.147 4.594 4.740 0.001 0.000 0.180 140 N C 1.598 177.068 175.510 -0.067 0.000 1.019 140 N CA 1.072 54.125 53.050 0.006 0.000 0.881 140 N CB 0.003 38.546 38.487 0.093 0.000 0.972 140 N HN 0.344 nan 8.380 nan 0.000 0.435 141 Q N -0.604 119.179 119.800 -0.028 0.000 2.204 141 Q HA 0.074 4.414 4.340 0.001 0.000 0.198 141 Q C 0.527 176.486 176.000 -0.069 0.000 0.946 141 Q CA 1.044 56.835 55.803 -0.020 0.000 0.859 141 Q CB 0.055 28.826 28.738 0.055 0.000 0.946 141 Q HN 0.404 nan 8.270 nan 0.000 0.474 142 T N -1.702 112.774 114.554 -0.130 0.000 3.514 142 T HA 0.281 4.631 4.350 0.001 0.000 0.259 142 T C -2.228 172.270 174.700 -0.336 0.000 1.466 142 T CA -1.558 60.448 62.100 -0.157 0.000 1.562 142 T CB 1.149 69.991 68.868 -0.044 0.000 0.924 142 T HN -0.098 nan 8.240 nan 0.000 0.678 143 P HA -0.137 nan 4.420 nan 0.000 0.215 143 P C 1.220 178.253 177.300 -0.445 0.000 1.157 143 P CA 1.251 63.937 63.100 -0.691 0.000 0.874 143 P CB 0.174 31.475 31.700 -0.665 0.000 0.790 144 N N -0.352 118.189 118.700 -0.266 0.000 2.120 144 N HA -0.155 4.585 4.740 0.001 0.000 0.188 144 N C 1.997 177.415 175.510 -0.153 0.000 1.024 144 N CA 1.023 53.966 53.050 -0.178 0.000 0.852 144 N CB -0.862 37.553 38.487 -0.121 0.000 1.003 144 N HN 0.195 nan 8.380 nan 0.000 0.424 145 R N 0.731 121.155 120.500 -0.127 0.000 2.066 145 R HA 0.023 4.363 4.340 0.001 0.000 0.232 145 R C 1.949 178.216 176.300 -0.054 0.000 1.131 145 R CA 1.333 57.412 56.100 -0.036 0.000 0.955 145 R CB -0.303 30.034 30.300 0.061 0.000 0.851 145 R HN 0.178 nan 8.270 nan 0.000 0.432 146 A N 1.508 124.157 122.820 -0.286 0.000 1.940 146 A HA -0.202 4.118 4.320 0.001 0.000 0.219 146 A C 2.024 179.478 177.584 -0.217 0.000 1.176 146 A CA 1.756 53.436 52.037 -0.594 0.000 0.631 146 A CB -0.358 17.737 19.000 -1.508 0.000 0.814 146 A HN 0.386 nan 8.150 nan 0.000 0.446 147 K N -0.722 119.598 120.400 -0.133 0.000 2.057 147 K HA -0.121 4.199 4.320 0.001 0.000 0.207 147 K C 2.314 178.926 176.600 0.020 0.000 1.049 147 K CA 1.418 57.711 56.287 0.009 0.000 0.931 147 K CB -0.202 32.290 32.500 -0.014 0.000 0.714 147 K HN 0.403 nan 8.250 nan 0.000 0.440 148 R N 0.512 120.991 120.500 -0.036 0.000 2.081 148 R HA -0.110 4.230 4.340 0.001 0.000 0.235 148 R C 2.309 178.707 176.300 0.163 0.000 1.131 148 R CA 1.358 57.411 56.100 -0.079 0.000 0.960 148 R CB -0.424 29.657 30.300 -0.366 0.000 0.856 148 R HN 0.031 nan 8.270 nan 0.000 0.436 149 V N 1.183 121.260 119.914 0.273 0.000 2.358 149 V HA -0.206 3.914 4.120 0.001 0.000 0.246 149 V C 2.237 178.577 176.094 0.410 0.000 1.047 149 V CA 1.589 64.137 62.300 0.413 0.000 1.035 149 V CB -0.357 31.814 31.823 0.581 0.000 0.658 149 V HN 0.263 nan 8.190 nan 0.000 0.452 150 I N 0.018 120.813 120.570 0.376 0.000 2.252 150 I HA -0.213 3.958 4.170 0.001 0.000 0.245 150 I C 2.536 178.797 176.117 0.241 0.000 1.102 150 I CA 1.712 63.224 61.300 0.353 0.000 1.385 150 I CB -0.593 37.554 38.000 0.245 0.000 1.064 150 I HN 0.280 nan 8.210 nan 0.000 0.414 151 T N 0.036 114.682 114.554 0.154 0.000 2.833 151 T HA -0.150 4.200 4.350 0.001 0.000 0.269 151 T C 1.881 176.608 174.700 0.046 0.000 1.054 151 T CA 1.860 64.014 62.100 0.089 0.000 1.135 151 T CB -0.265 68.634 68.868 0.051 0.000 0.869 151 T HN 0.380 nan 8.240 nan 0.000 0.466 152 T N 1.448 116.037 114.554 0.058 0.000 2.746 152 T HA -0.027 4.323 4.350 0.001 0.000 0.267 152 T C 1.524 176.090 174.700 -0.224 0.000 1.039 152 T CA 0.867 62.901 62.100 -0.109 0.000 1.142 152 T CB -0.429 68.387 68.868 -0.087 0.000 0.866 152 T HN 0.246 nan 8.240 nan 0.000 0.444 153 F N 1.427 121.315 119.950 -0.103 0.000 2.186 153 F HA 0.093 4.620 4.527 -0.000 0.000 0.299 153 F C 2.572 178.226 175.800 -0.243 0.000 1.090 153 F CA 0.819 58.733 58.000 -0.143 0.000 1.307 153 F CB -0.213 38.808 39.000 0.035 0.000 1.019 153 F HN -0.058 nan 8.300 nan 0.000 0.489 154 R N -0.575 120.016 120.500 0.151 0.000 2.073 154 R HA -0.118 4.223 4.340 0.001 0.000 0.229 154 R C 2.153 178.348 176.300 -0.175 0.000 1.120 154 R CA 1.938 58.078 56.100 0.065 0.000 0.967 154 R CB -0.347 30.023 30.300 0.117 0.000 0.862 154 R HN 0.400 nan 8.270 nan 0.000 0.436 155 T N -4.454 109.984 114.554 -0.193 0.000 3.037 155 T HA 0.183 4.533 4.350 0.001 0.000 0.252 155 T C 1.355 175.831 174.700 -0.373 0.000 1.073 155 T CA 0.613 62.573 62.100 -0.232 0.000 1.091 155 T CB 0.660 69.450 68.868 -0.130 0.000 0.935 155 T HN 0.380 nan 8.240 nan 0.000 0.488 156 G N 1.572 110.089 108.800 -0.471 0.000 2.162 156 G HA2 -0.232 3.728 3.960 0.001 0.000 0.260 156 G HA3 -0.232 3.728 3.960 0.001 0.000 0.260 156 G C 0.289 174.921 174.900 -0.446 0.000 0.976 156 G CA 0.805 45.601 45.100 -0.506 0.000 0.655 156 G HN 1.235 nan 8.290 nan 0.000 0.533 157 T N -4.403 109.915 114.554 -0.393 0.000 2.910 157 T HA 0.581 4.932 4.350 0.001 0.000 0.287 157 T C 0.400 174.845 174.700 -0.425 0.000 1.050 157 T CA -0.401 61.492 62.100 -0.346 0.000 1.011 157 T CB 1.377 70.164 68.868 -0.134 0.000 1.195 157 T HN 0.282 nan 8.240 nan 0.000 0.540 158 W N 0.326 121.630 121.300 0.006 0.000 3.330 158 W HA 0.231 4.892 4.660 0.001 0.000 0.348 158 W C 0.898 177.484 176.519 0.111 0.000 1.205 158 W CA -0.572 56.814 57.345 0.068 0.000 1.841 158 W CB 0.019 29.500 29.460 0.034 0.000 1.084 158 W HN 0.724 nan 8.180 nan 0.000 0.665 159 D N 0.920 121.437 120.400 0.195 0.000 2.133 159 D HA -0.245 4.395 4.640 0.001 0.000 0.195 159 D C 2.209 178.583 176.300 0.123 0.000 0.997 159 D CA 1.862 55.945 54.000 0.137 0.000 0.840 159 D CB -0.746 40.091 40.800 0.063 0.000 0.947 159 D HN 0.214 nan 8.370 nan 0.000 0.452 160 A N -0.273 122.616 122.820 0.115 0.000 2.121 160 A HA -0.150 4.171 4.320 0.001 0.000 0.218 160 A C 1.372 178.873 177.584 -0.138 0.000 1.154 160 A CA 0.792 52.806 52.037 -0.037 0.000 0.679 160 A CB -0.658 18.277 19.000 -0.108 0.000 0.795 160 A HN 0.267 nan 8.150 nan 0.000 0.458 161 Y N 0.006 120.395 120.300 0.147 0.000 2.457 161 Y HA 0.206 4.757 4.550 0.000 0.000 0.263 161 Y C 0.730 176.676 175.900 0.077 0.000 1.164 161 Y CA -0.063 58.113 58.100 0.127 0.000 1.274 161 Y CB 0.060 38.627 38.460 0.177 0.000 1.097 161 Y HN 0.200 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.493 120.400 0.155 0.000 2.780 162 K HA 0.000 4.320 4.320 0.001 0.000 0.191 162 K CA 0.000 56.345 56.287 0.096 0.000 0.838 162 K CB 0.000 32.558 32.500 0.097 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543