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 2anr_1_A DATA FIRST_RESID 3 DATA SEQUENCE GSQYFLKVLI PSYAAGSIIG KGGQTIVQLQ KETGATIKLS KSKDFYPGTT DATA SEQUENCE ERVCLIQGTI EALNAVHGFI AEKIREXPQN XXXXXXXXXX XXXXXXXPDR DATA SEQUENCE ANQVKIIVPN STAGLIIGKG GATVKAIXEQ SGAWVQLSQK PXXXXLQNRV DATA SEQUENCE VTVSGEPEQN RKAVELIIQK IQEDPQ 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.867 174.900 -0.055 0.000 0.946 3 G CA 0.000 45.082 45.100 -0.029 0.000 0.502 4 S N 0.279 115.959 115.700 -0.034 0.000 2.546 4 S HA 0.215 4.685 4.470 0.000 0.000 0.290 4 S C 0.368 174.862 174.600 -0.177 0.000 1.262 4 S CA 0.330 58.474 58.200 -0.093 0.000 1.083 4 S CB 0.877 64.110 63.200 0.056 0.000 0.859 4 S HN 0.591 nan 8.310 nan 0.000 0.495 5 Q N 2.299 121.854 119.800 -0.409 0.000 2.241 5 Q HA 0.558 4.898 4.340 0.000 0.000 0.254 5 Q C -1.523 174.006 176.000 -0.785 0.000 0.917 5 Q CA -0.236 55.306 55.803 -0.435 0.000 0.919 5 Q CB 0.704 29.210 28.738 -0.386 0.000 1.237 5 Q HN 0.642 nan 8.270 nan 0.000 0.434 6 Y N 1.332 121.474 120.300 -0.264 0.000 2.633 6 Y HA 0.563 5.113 4.550 0.000 0.000 0.339 6 Y C -0.919 174.759 175.900 -0.370 0.000 1.045 6 Y CA -0.913 57.041 58.100 -0.244 0.000 1.098 6 Y CB 1.358 39.767 38.460 -0.085 0.000 1.296 6 Y HN 0.498 nan 8.280 nan 0.000 0.494 7 F N 1.756 121.797 119.950 0.152 0.000 2.450 7 F HA 0.621 5.148 4.527 0.000 0.000 0.332 7 F C -0.742 175.097 175.800 0.066 0.000 1.093 7 F CA -0.828 57.217 58.000 0.076 0.000 1.003 7 F CB 1.667 40.694 39.000 0.045 0.000 1.151 7 F HN 0.166 nan 8.300 nan 0.000 0.474 8 L N 3.831 125.194 121.223 0.232 0.000 2.409 8 L HA 0.478 4.818 4.340 0.000 0.000 0.272 8 L C -1.216 175.721 176.870 0.112 0.000 0.980 8 L CA -0.564 54.354 54.840 0.129 0.000 0.826 8 L CB 1.658 43.763 42.059 0.077 0.000 1.268 8 L HN 0.513 nan 8.230 nan 0.000 0.407 9 K N 4.436 124.870 120.400 0.057 0.000 2.316 9 K HA 0.622 4.942 4.320 0.000 0.000 0.267 9 K C -1.379 175.211 176.600 -0.016 0.000 1.025 9 K CA -0.518 55.781 56.287 0.020 0.000 0.896 9 K CB 1.552 34.040 32.500 -0.020 0.000 1.124 9 K HN 0.554 nan 8.250 nan 0.000 0.451 10 V N 5.072 124.993 119.914 0.012 0.000 2.715 10 V HA 0.508 4.628 4.120 0.000 0.000 0.310 10 V C -0.879 175.214 176.094 -0.002 0.000 1.054 10 V CA -0.942 61.364 62.300 0.009 0.000 0.928 10 V CB 1.512 33.388 31.823 0.088 0.000 1.007 10 V HN 0.680 nan 8.190 nan 0.000 0.437 11 L N 5.882 127.090 121.223 -0.024 0.000 2.326 11 L HA 0.511 4.852 4.340 0.000 0.000 0.278 11 L C -0.537 176.327 176.870 -0.010 0.000 1.092 11 L CA -0.515 54.312 54.840 -0.023 0.000 0.810 11 L CB 1.381 43.408 42.059 -0.054 0.000 1.153 11 L HN 0.508 nan 8.230 nan 0.000 0.439 12 I N 4.883 125.450 120.570 -0.005 0.000 2.411 12 I HA 0.315 4.485 4.170 0.000 0.000 0.284 12 I C -2.186 173.885 176.117 -0.076 0.000 1.012 12 I CA -2.411 58.863 61.300 -0.043 0.000 1.119 12 I CB 1.396 39.389 38.000 -0.011 0.000 1.261 12 I HN 0.248 nan 8.210 nan 0.000 0.448 13 P HA 0.079 nan 4.420 nan 0.000 0.268 13 P C 0.874 178.020 177.300 -0.257 0.000 1.205 13 P CA 0.060 63.020 63.100 -0.233 0.000 0.771 13 P CB 0.641 32.108 31.700 -0.389 0.000 0.858 14 S N 2.669 118.331 115.700 -0.062 0.000 2.400 14 S HA -0.260 4.210 4.470 0.000 0.000 0.232 14 S C 1.876 176.482 174.600 0.011 0.000 1.025 14 S CA 1.412 59.643 58.200 0.051 0.000 0.993 14 S CB -1.667 61.640 63.200 0.178 0.000 0.808 14 S HN 0.631 nan 8.310 nan 0.000 0.478 15 Y N 1.791 122.115 120.300 0.039 0.000 2.352 15 Y HA 0.363 4.914 4.550 0.000 0.000 0.292 15 Y C 2.231 178.143 175.900 0.020 0.000 1.136 15 Y CA 0.045 58.161 58.100 0.026 0.000 1.227 15 Y CB -0.826 37.640 38.460 0.010 0.000 0.991 15 Y HN 0.269 nan 8.280 nan 0.000 0.545 16 A N 0.899 123.358 122.820 -0.601 0.000 2.072 16 A HA 0.315 4.635 4.320 0.000 0.000 0.216 16 A C 2.360 179.860 177.584 -0.140 0.000 1.156 16 A CA 0.805 52.604 52.037 -0.397 0.000 0.701 16 A CB -0.992 17.659 19.000 -0.582 0.000 0.816 16 A HN 0.595 nan 8.150 nan 0.000 0.458 17 A N -0.028 122.738 122.820 -0.091 0.000 1.898 17 A HA 0.143 4.463 4.320 0.000 0.000 0.216 17 A C 2.361 179.956 177.584 0.017 0.000 1.181 17 A CA 1.782 53.809 52.037 -0.016 0.000 0.620 17 A CB -1.328 17.679 19.000 0.012 0.000 0.819 17 A HN 0.666 nan 8.150 nan 0.000 0.442 18 G N 0.179 108.994 108.800 0.026 0.000 2.440 18 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 18 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 18 G C 1.961 176.888 174.900 0.044 0.000 1.154 18 G CA 1.903 47.026 45.100 0.038 0.000 0.767 18 G HN 0.890 nan 8.290 nan 0.000 0.552 19 S N 0.275 115.998 115.700 0.038 0.000 2.423 19 S HA 0.041 4.511 4.470 0.000 0.000 0.231 19 S C 2.284 176.933 174.600 0.081 0.000 1.014 19 S CA 0.919 59.142 58.200 0.039 0.000 0.965 19 S CB -0.257 62.946 63.200 0.005 0.000 0.785 19 S HN 0.381 nan 8.310 nan 0.000 0.495 20 I N 0.893 121.517 120.570 0.089 0.000 2.277 20 I HA -0.039 4.131 4.170 0.000 0.000 0.243 20 I C 2.334 178.540 176.117 0.148 0.000 1.094 20 I CA 1.158 62.568 61.300 0.182 0.000 1.393 20 I CB -0.278 37.800 38.000 0.131 0.000 1.078 20 I HN 0.277 nan 8.210 nan 0.000 0.417 21 I N 0.167 120.787 120.570 0.084 0.000 2.277 21 I HA 0.040 4.210 4.170 0.000 0.000 0.243 21 I C 1.216 177.367 176.117 0.056 0.000 1.094 21 I CA 0.790 62.123 61.300 0.056 0.000 1.393 21 I CB -0.615 37.408 38.000 0.039 0.000 1.078 21 I HN 0.391 nan 8.210 nan 0.000 0.417 22 G N 1.261 110.097 108.800 0.060 0.000 2.746 22 G HA2 -0.188 3.772 3.960 0.000 0.000 0.685 22 G HA3 -0.188 3.772 3.960 0.000 0.000 0.685 22 G C -0.538 174.385 174.900 0.037 0.000 1.350 22 G CA -0.844 44.289 45.100 0.054 0.000 0.837 22 G HN 0.191 nan 8.290 nan 0.000 0.564 23 K N 0.558 120.978 120.400 0.033 0.000 2.412 23 K HA 0.402 4.722 4.320 0.000 0.000 0.281 23 K C 1.545 178.157 176.600 0.020 0.000 1.027 23 K CA 0.957 57.258 56.287 0.025 0.000 0.989 23 K CB 0.598 33.111 32.500 0.023 0.000 0.935 23 K HN 2.216 nan 8.250 nan 0.000 0.475 24 G N 2.084 110.894 108.800 0.016 0.000 2.186 24 G HA2 -0.336 3.624 3.960 0.000 0.000 0.266 24 G HA3 -0.336 3.624 3.960 0.000 0.000 0.266 24 G C 0.813 175.720 174.900 0.011 0.000 0.982 24 G CA 0.862 45.969 45.100 0.012 0.000 0.670 24 G HN 1.166 nan 8.290 nan 0.000 0.533 25 G N -1.204 107.605 108.800 0.015 0.000 2.162 25 G HA2 -0.345 3.615 3.960 0.000 0.000 0.260 25 G HA3 -0.345 3.615 3.960 0.000 0.000 0.260 25 G C 1.050 175.956 174.900 0.010 0.000 0.976 25 G CA 1.416 46.523 45.100 0.013 0.000 0.655 25 G HN 0.885 nan 8.290 nan 0.000 0.533 26 Q N -0.498 119.310 119.800 0.013 0.000 2.135 26 Q HA -0.130 4.211 4.340 0.000 0.000 0.204 26 Q C 2.680 178.684 176.000 0.007 0.000 0.981 26 Q CA 2.100 57.908 55.803 0.009 0.000 0.856 26 Q CB -0.276 28.471 28.738 0.015 0.000 0.902 26 Q HN 0.644 nan 8.270 nan 0.000 0.425 27 T N 1.213 115.782 114.554 0.024 0.000 2.770 27 T HA -0.082 4.269 4.350 0.000 0.000 0.263 27 T C 1.821 176.502 174.700 -0.032 0.000 1.039 27 T CA 0.770 62.889 62.100 0.031 0.000 1.142 27 T CB -0.161 68.778 68.868 0.119 0.000 0.868 27 T HN 0.260 nan 8.240 nan 0.000 0.435 28 I N 1.070 121.631 120.570 -0.015 0.000 2.493 28 I HA -0.117 4.053 4.170 0.000 0.000 0.254 28 I C 2.139 178.218 176.117 -0.064 0.000 1.160 28 I CA 0.811 62.081 61.300 -0.049 0.000 1.445 28 I CB -0.002 37.992 38.000 -0.009 0.000 1.086 28 I HN 0.043 nan 8.210 nan 0.000 0.433 29 V N 0.514 120.403 119.914 -0.041 0.000 2.307 29 V HA -0.282 3.838 4.120 0.000 0.000 0.245 29 V C 2.408 178.468 176.094 -0.056 0.000 1.045 29 V CA 1.877 64.153 62.300 -0.039 0.000 1.024 29 V CB -0.688 31.122 31.823 -0.022 0.000 0.651 29 V HN 0.486 nan 8.190 nan 0.000 0.449 30 Q N -0.735 119.030 119.800 -0.059 0.000 2.096 30 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 30 Q C 2.298 178.230 176.000 -0.114 0.000 0.982 30 Q CA 2.074 57.836 55.803 -0.068 0.000 0.850 30 Q CB -0.259 28.448 28.738 -0.052 0.000 0.901 30 Q HN 0.533 nan 8.270 nan 0.000 0.422 31 L N 1.009 122.121 121.223 -0.185 0.000 2.046 31 L HA -0.223 4.117 4.340 0.000 0.000 0.208 31 L C 2.185 178.951 176.870 -0.173 0.000 1.077 31 L CA 1.819 56.494 54.840 -0.274 0.000 0.747 31 L CB -0.440 41.328 42.059 -0.484 0.000 0.896 31 L HN 0.207 nan 8.230 nan 0.000 0.432 32 Q N -0.589 119.137 119.800 -0.123 0.000 2.084 32 Q HA -0.284 4.056 4.340 0.000 0.000 0.202 32 Q C 2.287 178.247 176.000 -0.066 0.000 0.978 32 Q CA 2.075 57.830 55.803 -0.080 0.000 0.844 32 Q CB -0.237 28.468 28.738 -0.055 0.000 0.898 32 Q HN 0.500 nan 8.270 nan 0.000 0.426 33 K N 1.067 121.429 120.400 -0.062 0.000 2.032 33 K HA -0.214 4.106 4.320 0.000 0.000 0.209 33 K C 1.737 178.307 176.600 -0.049 0.000 1.048 33 K CA 1.707 57.966 56.287 -0.048 0.000 0.927 33 K CB 0.097 32.573 32.500 -0.040 0.000 0.712 33 K HN 0.203 nan 8.250 nan 0.000 0.441 34 E N -0.695 119.467 120.200 -0.063 0.000 2.150 34 E HA -0.126 4.224 4.350 0.000 0.000 0.193 34 E C 1.832 178.401 176.600 -0.051 0.000 0.985 34 E CA 1.626 57.992 56.400 -0.055 0.000 0.814 34 E CB 0.041 29.701 29.700 -0.067 0.000 0.752 34 E HN 0.565 nan 8.360 nan 0.000 0.466 35 T N -3.481 111.035 114.554 -0.063 0.000 3.037 35 T HA 0.272 4.622 4.350 0.000 0.000 0.252 35 T C 1.707 176.384 174.700 -0.038 0.000 1.073 35 T CA 0.487 62.558 62.100 -0.049 0.000 1.091 35 T CB 0.649 69.482 68.868 -0.058 0.000 0.935 35 T HN 0.288 nan 8.240 nan 0.000 0.488 36 G N 1.637 110.412 108.800 -0.042 0.000 2.225 36 G HA2 -0.105 3.855 3.960 0.000 0.000 0.254 36 G HA3 -0.105 3.855 3.960 0.000 0.000 0.254 36 G C 0.386 175.261 174.900 -0.042 0.000 0.988 36 G CA 0.019 45.096 45.100 -0.038 0.000 0.625 36 G HN 1.203 nan 8.290 nan 0.000 0.527 37 A N 0.436 123.230 122.820 -0.043 0.000 2.386 37 A HA 0.694 5.014 4.320 0.000 0.000 0.248 37 A C 0.866 178.429 177.584 -0.035 0.000 1.082 37 A CA 1.231 53.243 52.037 -0.042 0.000 0.789 37 A CB 0.356 19.336 19.000 -0.033 0.000 1.025 37 A HN 1.832 nan 8.150 nan 0.000 0.490 38 T N -0.071 114.468 114.554 -0.025 0.000 2.837 38 T HA 0.665 5.015 4.350 0.000 0.000 0.285 38 T C -0.461 174.249 174.700 0.017 0.000 0.984 38 T CA -0.373 61.724 62.100 -0.004 0.000 1.049 38 T CB 0.096 68.969 68.868 0.009 0.000 0.947 38 T HN 0.412 nan 8.240 nan 0.000 0.472 39 I N 2.676 123.255 120.570 0.015 0.000 2.499 39 I HA 0.498 4.668 4.170 0.000 0.000 0.288 39 I C -0.449 175.687 176.117 0.031 0.000 1.048 39 I CA -0.931 60.385 61.300 0.027 0.000 1.062 39 I CB 2.290 40.293 38.000 0.005 0.000 1.238 39 I HN 0.670 nan 8.210 nan 0.000 0.426 40 K N 6.390 126.817 120.400 0.044 0.000 2.471 40 K HA 0.647 4.968 4.320 0.000 0.000 0.252 40 K C -1.809 174.814 176.600 0.038 0.000 0.938 40 K CA -0.593 55.716 56.287 0.036 0.000 0.796 40 K CB 1.742 34.264 32.500 0.036 0.000 1.161 40 K HN 0.424 nan 8.250 nan 0.000 0.425 41 L N 2.464 123.705 121.223 0.031 0.000 2.357 41 L HA 0.363 4.703 4.340 0.000 0.000 0.273 41 L C 0.071 176.956 176.870 0.026 0.000 1.080 41 L CA 0.151 55.011 54.840 0.034 0.000 0.803 41 L CB 1.826 43.904 42.059 0.032 0.000 1.174 41 L HN 0.711 nan 8.230 nan 0.000 0.443 42 S N 1.292 117.011 115.700 0.032 0.000 2.569 42 S HA 0.113 4.584 4.470 0.000 0.000 0.274 42 S C 0.121 174.715 174.600 -0.010 0.000 1.353 42 S CA -0.367 57.842 58.200 0.014 0.000 1.023 42 S CB 0.228 63.446 63.200 0.030 0.000 0.876 42 S HN 0.370 nan 8.310 nan 0.000 0.540 43 K N 1.079 121.456 120.400 -0.039 0.000 2.219 43 K HA 0.124 4.444 4.320 0.000 0.000 0.258 43 K C 1.457 177.988 176.600 -0.115 0.000 1.008 43 K CA -0.182 56.069 56.287 -0.060 0.000 0.928 43 K CB 0.278 32.741 32.500 -0.062 0.000 0.983 43 K HN 0.490 nan 8.250 nan 0.000 0.484 44 S N 1.363 117.003 115.700 -0.101 0.000 2.389 44 S HA -0.190 4.280 4.470 0.000 0.000 0.231 44 S C 0.713 175.106 174.600 -0.346 0.000 1.052 44 S CA 1.774 59.901 58.200 -0.122 0.000 1.053 44 S CB 0.011 63.178 63.200 -0.054 0.000 0.886 44 S HN 0.424 nan 8.310 nan 0.000 0.456 45 K N 0.842 120.982 120.400 -0.434 0.000 2.699 45 K HA 0.278 4.599 4.320 0.000 0.000 0.210 45 K C -0.734 175.389 176.600 -0.794 0.000 1.076 45 K CA -0.041 55.794 56.287 -0.754 0.000 1.109 45 K CB 0.656 32.952 32.500 -0.342 0.000 0.862 45 K HN 0.088 nan 8.250 nan 0.000 0.470 46 D N 0.875 120.866 120.400 -0.682 0.000 2.485 46 D HA 0.151 4.791 4.640 0.000 0.000 0.256 46 D C -0.817 175.356 176.300 -0.212 0.000 1.141 46 D CA -0.268 53.531 54.000 -0.335 0.000 0.942 46 D CB 0.236 40.937 40.800 -0.165 0.000 1.003 46 D HN 0.059 nan 8.370 nan 0.000 0.507 47 F N 0.942 120.907 119.950 0.025 0.000 2.378 47 F HA 0.222 4.749 4.527 0.000 0.000 0.325 47 F C 0.760 176.600 175.800 0.066 0.000 1.097 47 F CA -1.245 56.786 58.000 0.050 0.000 1.079 47 F CB 0.957 39.980 39.000 0.039 0.000 1.240 47 F HN 0.180 nan 8.300 nan 0.000 0.519 48 Y N 3.333 123.764 120.300 0.218 0.000 2.610 48 Y HA 0.123 4.673 4.550 0.000 0.000 0.332 48 Y C -2.088 173.867 175.900 0.092 0.000 1.201 48 Y CA -1.885 56.279 58.100 0.106 0.000 1.465 48 Y CB 0.324 38.822 38.460 0.064 0.000 1.283 48 Y HN 0.251 nan 8.280 nan 0.000 0.563 49 P HA 0.005 nan 4.420 nan 0.000 0.260 49 P C 0.287 177.500 177.300 -0.144 0.000 1.172 49 P CA 2.126 65.027 63.100 -0.332 0.000 0.760 49 P CB 0.257 31.684 31.700 -0.455 0.000 0.773 50 G N 1.590 110.370 108.800 -0.034 0.000 2.143 50 G HA2 -0.195 3.765 3.960 0.000 0.000 0.249 50 G HA3 -0.195 3.765 3.960 0.000 0.000 0.249 50 G C 0.271 175.192 174.900 0.035 0.000 0.981 50 G CA 0.376 45.482 45.100 0.011 0.000 0.665 50 G HN 0.841 nan 8.290 nan 0.000 0.528 51 T N -3.971 110.611 114.554 0.046 0.000 2.831 51 T HA 0.684 5.035 4.350 0.000 0.000 0.287 51 T C 0.473 175.062 174.700 -0.186 0.000 1.070 51 T CA 0.523 62.614 62.100 -0.014 0.000 1.010 51 T CB 1.811 70.715 68.868 0.059 0.000 1.264 51 T HN 0.553 nan 8.240 nan 0.000 0.532 52 T N -0.018 114.293 114.554 -0.404 0.000 3.269 52 T HA 0.368 4.718 4.350 0.000 0.000 0.269 52 T C -0.284 173.687 174.700 -1.214 0.000 0.993 52 T CA -0.522 60.942 62.100 -1.059 0.000 0.909 52 T CB -0.303 68.201 68.868 -0.607 0.000 1.115 52 T HN 0.639 nan 8.240 nan 0.000 0.543 53 E N 1.627 121.518 120.200 -0.514 0.000 2.222 53 E HA 0.433 4.783 4.350 0.000 0.000 0.267 53 E C -0.425 176.375 176.600 0.333 0.000 0.884 53 E CA -0.848 55.515 56.400 -0.062 0.000 0.764 53 E CB 2.278 31.962 29.700 -0.026 0.000 1.169 53 E HN 0.241 nan 8.360 nan 0.000 0.413 54 R N 0.710 121.420 120.500 0.350 0.000 2.582 54 R HA 0.329 4.669 4.340 0.000 0.000 0.271 54 R C -0.205 176.186 176.300 0.152 0.000 1.078 54 R CA -0.432 55.834 56.100 0.278 0.000 1.127 54 R CB 0.812 31.228 30.300 0.194 0.000 1.038 54 R HN 0.229 nan 8.270 nan 0.000 0.500 55 V N 1.588 121.579 119.914 0.129 0.000 2.481 55 V HA 0.179 4.299 4.120 0.000 0.000 0.286 55 V C -0.203 175.927 176.094 0.059 0.000 1.042 55 V CA -0.697 61.652 62.300 0.082 0.000 0.928 55 V CB 1.567 33.450 31.823 0.100 0.000 0.986 55 V HN 0.813 nan 8.190 nan 0.000 0.462 56 C N 7.203 126.531 119.300 0.046 0.000 2.271 56 C HA 0.650 5.111 4.460 0.000 0.000 0.323 56 C C -0.384 174.641 174.990 0.060 0.000 1.245 56 C CA -0.681 58.368 59.018 0.053 0.000 1.548 56 C CB -0.085 27.689 27.740 0.057 0.000 2.214 56 C HN 0.797 nan 8.230 nan 0.000 0.477 57 L N 8.169 129.433 121.223 0.068 0.000 2.257 57 L HA 0.668 5.008 4.340 0.000 0.000 0.290 57 L C -0.459 176.488 176.870 0.129 0.000 1.044 57 L CA 0.215 55.115 54.840 0.100 0.000 0.810 57 L CB 0.579 42.690 42.059 0.086 0.000 1.193 57 L HN 0.612 nan 8.230 nan 0.000 0.425 58 I N 4.589 125.254 120.570 0.157 0.000 2.474 58 I HA 0.467 4.637 4.170 0.000 0.000 0.294 58 I C -0.448 175.747 176.117 0.129 0.000 1.005 58 I CA -0.482 60.888 61.300 0.116 0.000 1.113 58 I CB 1.831 39.882 38.000 0.085 0.000 1.289 58 I HN 0.566 nan 8.210 nan 0.000 0.436 59 Q N 4.294 124.105 119.800 0.018 0.000 2.321 59 Q HA 0.756 5.097 4.340 0.000 0.000 0.270 59 Q C -0.869 175.031 176.000 -0.168 0.000 1.032 59 Q CA -0.533 55.143 55.803 -0.213 0.000 0.784 59 Q CB 2.370 30.928 28.738 -0.299 0.000 1.264 59 Q HN 0.949 nan 8.270 nan 0.000 0.448 60 G N 0.836 109.530 108.800 -0.177 0.000 2.340 60 G HA2 0.259 4.219 3.960 0.000 0.000 0.299 60 G HA3 0.259 4.219 3.960 0.000 0.000 0.299 60 G C -0.788 174.090 174.900 -0.036 0.000 1.291 60 G CA -0.208 44.836 45.100 -0.094 0.000 0.841 60 G HN 0.625 nan 8.290 nan 0.000 0.500 61 T N -0.890 113.664 114.554 0.000 0.000 2.856 61 T HA 0.330 4.680 4.350 0.000 0.000 0.306 61 T C 1.820 176.572 174.700 0.086 0.000 1.062 61 T CA 0.264 62.403 62.100 0.065 0.000 1.083 61 T CB 0.812 69.701 68.868 0.036 0.000 0.984 61 T HN 0.470 nan 8.240 nan 0.000 0.542 62 I N 1.201 121.835 120.570 0.107 0.000 2.113 62 I HA -0.276 3.894 4.170 0.000 0.000 0.242 62 I C 2.602 178.724 176.117 0.009 0.000 1.057 62 I CA 1.929 63.233 61.300 0.008 0.000 1.314 62 I CB -0.544 37.416 38.000 -0.068 0.000 1.022 62 I HN 0.690 nan 8.210 nan 0.000 0.408 63 E N 0.875 121.083 120.200 0.013 0.000 2.077 63 E HA -0.194 4.156 4.350 0.000 0.000 0.193 63 E C 2.257 178.868 176.600 0.018 0.000 0.989 63 E CA 1.466 57.873 56.400 0.012 0.000 0.800 63 E CB -0.677 29.029 29.700 0.010 0.000 0.746 63 E HN 0.546 nan 8.360 nan 0.000 0.452 64 A N 1.041 123.870 122.820 0.014 0.000 1.908 64 A HA -0.179 4.141 4.320 0.000 0.000 0.218 64 A C 2.250 179.848 177.584 0.023 0.000 1.181 64 A CA 1.325 53.368 52.037 0.009 0.000 0.627 64 A CB -0.780 18.217 19.000 -0.005 0.000 0.818 64 A HN 0.213 nan 8.150 nan 0.000 0.445 65 L N -0.354 120.888 121.223 0.031 0.000 2.012 65 L HA -0.250 4.091 4.340 0.000 0.000 0.210 65 L C 2.499 179.414 176.870 0.075 0.000 1.073 65 L CA 1.672 56.540 54.840 0.048 0.000 0.748 65 L CB -0.813 41.269 42.059 0.039 0.000 0.891 65 L HN 0.487 nan 8.230 nan 0.000 0.431 66 N N 0.076 118.812 118.700 0.060 0.000 2.084 66 N HA -0.154 4.587 4.740 0.000 0.000 0.190 66 N C 1.886 177.461 175.510 0.108 0.000 1.030 66 N CA 1.557 54.658 53.050 0.084 0.000 0.849 66 N CB -0.146 38.369 38.487 0.046 0.000 1.012 66 N HN 0.306 nan 8.380 nan 0.000 0.423 67 A N 1.152 124.014 122.820 0.070 0.000 1.883 67 A HA -0.114 4.206 4.320 0.000 0.000 0.217 67 A C 2.568 180.200 177.584 0.079 0.000 1.186 67 A CA 1.513 53.589 52.037 0.064 0.000 0.624 67 A CB -0.883 18.136 19.000 0.031 0.000 0.822 67 A HN 0.123 nan 8.150 nan 0.000 0.444 68 V N -0.053 119.900 119.914 0.065 0.000 2.427 68 V HA -0.263 3.857 4.120 0.000 0.000 0.248 68 V C 2.515 178.686 176.094 0.128 0.000 1.051 68 V CA 2.091 64.430 62.300 0.065 0.000 1.048 68 V CB -1.018 30.825 31.823 0.034 0.000 0.666 68 V HN 0.829 nan 8.190 nan 0.000 0.456 69 H N 0.845 119.957 119.070 0.070 0.000 2.321 69 H HA -0.142 4.415 4.556 0.000 0.000 0.300 69 H C 2.277 177.655 175.328 0.082 0.000 1.087 69 H CA 1.926 58.014 56.048 0.066 0.000 1.319 69 H CB -0.284 29.499 29.762 0.036 0.000 1.379 69 H HN 0.426 nan 8.280 nan 0.000 0.501 70 G N -0.069 108.665 108.800 -0.111 0.000 2.450 70 G HA2 -0.296 3.664 3.960 0.000 0.000 0.220 70 G HA3 -0.296 3.664 3.960 0.000 0.000 0.220 70 G C 1.698 176.546 174.900 -0.088 0.000 1.130 70 G CA 0.636 45.657 45.100 -0.130 0.000 0.760 70 G HN 0.530 nan 8.290 nan 0.000 0.557 71 F N 0.851 120.722 119.950 -0.131 0.000 2.234 71 F HA 0.158 4.685 4.527 0.000 0.000 0.296 71 F C 2.377 178.113 175.800 -0.107 0.000 1.089 71 F CA 0.653 58.600 58.000 -0.087 0.000 1.343 71 F CB 0.024 38.996 39.000 -0.047 0.000 1.040 71 F HN 0.078 nan 8.300 nan 0.000 0.498 72 I N 0.625 121.239 120.570 0.074 0.000 2.163 72 I HA -0.321 3.849 4.170 0.000 0.000 0.243 72 I C 2.725 178.727 176.117 -0.191 0.000 1.085 72 I CA 1.371 62.642 61.300 -0.049 0.000 1.347 72 I CB -0.849 37.143 38.000 -0.014 0.000 1.044 72 I HN 0.244 nan 8.210 nan 0.000 0.408 73 A N -0.192 122.438 122.820 -0.316 0.000 1.972 73 A HA -0.249 4.072 4.320 0.000 0.000 0.219 73 A C 2.296 179.781 177.584 -0.164 0.000 1.169 73 A CA 1.749 53.638 52.037 -0.247 0.000 0.635 73 A CB -0.578 18.234 19.000 -0.313 0.000 0.810 73 A HN 0.472 nan 8.150 nan 0.000 0.446 74 E N -0.389 119.687 120.200 -0.206 0.000 2.047 74 E HA -0.201 4.150 4.350 0.000 0.000 0.191 74 E C 1.800 178.280 176.600 -0.199 0.000 0.987 74 E CA 1.144 57.426 56.400 -0.198 0.000 0.799 74 E CB 0.014 29.554 29.700 -0.266 0.000 0.752 74 E HN 0.276 nan 8.360 nan 0.000 0.449 75 K N 0.578 120.810 120.400 -0.280 0.000 2.057 75 K HA -0.104 4.216 4.320 0.000 0.000 0.207 75 K C 2.112 178.671 176.600 -0.067 0.000 1.049 75 K CA 0.861 57.025 56.287 -0.205 0.000 0.931 75 K CB -0.550 31.798 32.500 -0.252 0.000 0.714 75 K HN 0.268 nan 8.250 nan 0.000 0.440 76 I N 0.569 121.094 120.570 -0.075 0.000 2.208 76 I HA -0.280 3.890 4.170 0.000 0.000 0.245 76 I C 2.408 178.608 176.117 0.138 0.000 1.097 76 I CA 1.077 62.382 61.300 0.008 0.000 1.363 76 I CB -0.184 37.794 38.000 -0.038 0.000 1.051 76 I HN 0.154 nan 8.210 nan 0.000 0.413 77 R N 0.662 121.187 120.500 0.041 0.000 2.261 77 R HA -0.163 4.177 4.340 0.000 0.000 0.236 77 R C 0.342 176.666 176.300 0.040 0.000 1.141 77 R CA 0.950 57.069 56.100 0.033 0.000 1.001 77 R CB -0.102 30.191 30.300 -0.013 0.000 0.866 77 R HN 0.576 nan 8.270 nan 0.000 0.468 81 Q N 1.534 121.249 119.800 -0.141 0.000 2.395 81 Q HA 0.280 4.620 4.340 0.000 0.000 0.271 81 Q C -0.266 175.697 176.000 -0.062 0.000 1.026 81 Q CA 0.550 56.302 55.803 -0.086 0.000 0.900 81 Q CB 0.687 29.375 28.738 -0.085 0.000 1.266 81 Q HN 0.357 nan 8.270 nan 0.000 0.430 101 D N 0.554 120.966 120.400 0.020 0.000 2.219 101 D HA -0.093 4.547 4.640 0.000 0.000 0.205 101 D C 1.595 177.922 176.300 0.044 0.000 0.970 101 D CA 0.570 54.591 54.000 0.035 0.000 0.851 101 D CB 0.432 41.256 40.800 0.040 0.000 0.943 101 D HN 0.165 nan 8.370 nan 0.000 0.488 102 R N 0.984 121.514 120.500 0.050 0.000 2.189 102 R HA 0.042 4.383 4.340 0.000 0.000 0.218 102 R C 2.088 178.444 176.300 0.093 0.000 1.074 102 R CA 0.662 56.806 56.100 0.074 0.000 0.991 102 R CB -0.158 30.204 30.300 0.104 0.000 0.883 102 R HN 0.130 nan 8.270 nan 0.000 0.457 103 A N 1.747 124.615 122.820 0.080 0.000 1.972 103 A HA -0.177 4.143 4.320 0.000 0.000 0.219 103 A C 1.172 178.790 177.584 0.056 0.000 1.169 103 A CA 1.610 53.694 52.037 0.077 0.000 0.635 103 A CB -0.320 18.703 19.000 0.038 0.000 0.810 103 A HN 0.503 nan 8.150 nan 0.000 0.446 104 N N -0.537 118.194 118.700 0.051 0.000 2.251 104 N HA 0.158 4.899 4.740 0.000 0.000 0.217 104 N C -0.077 175.467 175.510 0.056 0.000 1.124 104 N CA -0.112 52.968 53.050 0.051 0.000 0.843 104 N CB -0.085 38.432 38.487 0.049 0.000 1.024 104 N HN 0.552 nan 8.380 nan 0.000 0.501 105 Q N -0.068 119.764 119.800 0.053 0.000 2.226 105 Q HA 0.612 4.952 4.340 0.000 0.000 0.256 105 Q C -0.940 175.090 176.000 0.051 0.000 0.962 105 Q CA -0.879 54.948 55.803 0.040 0.000 0.887 105 Q CB 2.525 31.277 28.738 0.024 0.000 1.282 105 Q HN -0.018 nan 8.270 nan 0.000 0.449 106 V N 2.028 121.967 119.914 0.042 0.000 2.604 106 V HA 0.438 4.558 4.120 0.000 0.000 0.305 106 V C -0.747 175.341 176.094 -0.010 0.000 1.043 106 V CA -0.823 61.516 62.300 0.065 0.000 0.888 106 V CB 1.852 33.726 31.823 0.085 0.000 0.995 106 V HN 0.644 nan 8.190 nan 0.000 0.429 107 K N 4.979 125.369 120.400 -0.016 0.000 2.376 107 K HA 0.743 5.063 4.320 0.000 0.000 0.257 107 K C -1.379 175.171 176.600 -0.084 0.000 0.939 107 K CA -0.477 55.770 56.287 -0.066 0.000 0.809 107 K CB 2.495 34.954 32.500 -0.069 0.000 1.121 107 K HN 0.493 nan 8.250 nan 0.000 0.425 108 I N 3.473 123.974 120.570 -0.115 0.000 2.608 108 I HA 0.395 4.565 4.170 0.000 0.000 0.295 108 I C -0.644 175.382 176.117 -0.152 0.000 1.049 108 I CA -0.998 60.230 61.300 -0.121 0.000 1.063 108 I CB 2.026 39.957 38.000 -0.116 0.000 1.248 108 I HN 0.428 nan 8.210 nan 0.000 0.424 109 I N 6.532 127.000 120.570 -0.169 0.000 2.307 109 I HA 0.301 4.471 4.170 0.000 0.000 0.289 109 I C -0.272 175.785 176.117 -0.101 0.000 1.021 109 I CA -0.698 60.481 61.300 -0.201 0.000 1.224 109 I CB 1.146 38.946 38.000 -0.334 0.000 1.376 109 I HN 0.226 nan 8.210 nan 0.000 0.470 110 V N 4.491 124.362 119.914 -0.072 0.000 2.667 110 V HA 0.680 4.801 4.120 0.000 0.000 0.308 110 V C -2.647 173.439 176.094 -0.014 0.000 1.048 110 V CA -2.817 59.463 62.300 -0.033 0.000 0.928 110 V CB 1.258 33.062 31.823 -0.032 0.000 1.004 110 V HN 0.381 nan 8.190 nan 0.000 0.444 111 P HA 0.098 nan 4.420 nan 0.000 0.266 111 P C 0.750 178.054 177.300 0.006 0.000 1.193 111 P CA 0.233 63.337 63.100 0.007 0.000 0.770 111 P CB 0.356 32.065 31.700 0.015 0.000 0.836 112 N N 0.837 119.542 118.700 0.009 0.000 2.149 112 N HA -0.151 4.589 4.740 0.000 0.000 0.188 112 N C 1.634 177.148 175.510 0.006 0.000 1.019 112 N CA 1.864 54.919 53.050 0.008 0.000 0.857 112 N CB -0.095 38.398 38.487 0.010 0.000 0.997 112 N HN 0.492 nan 8.380 nan 0.000 0.426 113 S N -0.102 115.603 115.700 0.009 0.000 2.382 113 S HA -0.138 4.333 4.470 0.000 0.000 0.228 113 S C 2.139 176.743 174.600 0.008 0.000 1.027 113 S CA 1.821 60.027 58.200 0.010 0.000 0.991 113 S CB -0.801 62.407 63.200 0.014 0.000 0.823 113 S HN 0.470 nan 8.310 nan 0.000 0.469 114 T N -0.126 114.433 114.554 0.009 0.000 2.985 114 T HA 0.303 4.653 4.350 0.000 0.000 0.266 114 T C 1.923 176.618 174.700 -0.008 0.000 1.076 114 T CA 0.928 63.029 62.100 0.003 0.000 1.135 114 T CB -0.627 68.246 68.868 0.009 0.000 0.890 114 T HN 0.519 nan 8.240 nan 0.000 0.480 115 A N 1.556 124.370 122.820 -0.009 0.000 1.902 115 A HA 0.240 4.560 4.320 0.000 0.000 0.217 115 A C 2.715 180.292 177.584 -0.012 0.000 1.181 115 A CA 1.711 53.738 52.037 -0.016 0.000 0.623 115 A CB -1.666 17.325 19.000 -0.015 0.000 0.818 115 A HN 0.626 nan 8.150 nan 0.000 0.443 116 G N -0.184 108.613 108.800 -0.005 0.000 2.476 116 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 116 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 116 G C 1.554 176.452 174.900 -0.003 0.000 1.164 116 G CA 1.193 46.292 45.100 -0.002 0.000 0.768 116 G HN 0.436 nan 8.290 nan 0.000 0.560 117 L N -0.102 121.119 121.223 -0.004 0.000 2.156 117 L HA 0.129 4.470 4.340 0.000 0.000 0.208 117 L C 2.735 179.599 176.870 -0.010 0.000 1.095 117 L CA 0.345 55.182 54.840 -0.006 0.000 0.770 117 L CB -0.168 41.888 42.059 -0.005 0.000 0.914 117 L HN 0.183 nan 8.230 nan 0.000 0.439 118 I N -0.533 120.028 120.570 -0.015 0.000 2.394 118 I HA -0.290 3.880 4.170 0.000 0.000 0.251 118 I C 2.145 178.253 176.117 -0.015 0.000 1.136 118 I CA 1.338 62.625 61.300 -0.021 0.000 1.425 118 I CB -0.049 37.932 38.000 -0.032 0.000 1.079 118 I HN 0.189 nan 8.210 nan 0.000 0.425 119 I N -0.326 120.237 120.570 -0.011 0.000 2.364 119 I HA 0.124 4.294 4.170 0.000 0.000 0.241 119 I C 1.354 177.472 176.117 0.001 0.000 1.082 119 I CA 0.711 62.008 61.300 -0.005 0.000 1.401 119 I CB -0.695 37.302 38.000 -0.005 0.000 1.126 119 I HN 0.361 nan 8.210 nan 0.000 0.429 120 G N 1.771 110.571 108.800 0.001 0.000 2.796 120 G HA2 -0.279 3.681 3.960 0.000 0.000 0.571 120 G HA3 -0.279 3.681 3.960 0.000 0.000 0.571 120 G C -0.184 174.719 174.900 0.005 0.000 1.370 120 G CA -0.173 44.929 45.100 0.003 0.000 0.856 120 G HN 0.528 nan 8.290 nan 0.000 0.538 121 K N 0.284 120.688 120.400 0.006 0.000 2.447 121 K HA 0.461 4.781 4.320 0.000 0.000 0.281 121 K C 1.385 177.990 176.600 0.009 0.000 1.031 121 K CA 0.895 57.186 56.287 0.007 0.000 1.019 121 K CB 0.042 32.546 32.500 0.006 0.000 0.918 121 K HN 2.470 nan 8.250 nan 0.000 0.476 122 G N 3.212 112.017 108.800 0.010 0.000 2.416 122 G HA2 -0.246 3.714 3.960 0.000 0.000 0.301 122 G HA3 -0.246 3.714 3.960 0.000 0.000 0.301 122 G C 0.834 175.743 174.900 0.016 0.000 0.985 122 G CA 0.661 45.769 45.100 0.012 0.000 0.934 122 G HN 1.733 nan 8.290 nan 0.000 0.513 123 G N -1.760 107.050 108.800 0.015 0.000 2.203 123 G HA2 0.031 3.991 3.960 0.000 0.000 0.263 123 G HA3 0.031 3.991 3.960 0.000 0.000 0.263 123 G C 1.483 176.395 174.900 0.020 0.000 1.012 123 G CA 1.307 46.418 45.100 0.019 0.000 0.749 123 G HN 2.077 nan 8.290 nan 0.000 0.512 124 A N -0.953 121.876 122.820 0.016 0.000 2.019 124 A HA 0.154 4.474 4.320 0.000 0.000 0.219 124 A C 2.444 180.036 177.584 0.013 0.000 1.164 124 A CA 2.599 54.645 52.037 0.015 0.000 0.644 124 A CB -0.471 18.535 19.000 0.011 0.000 0.805 124 A HN 0.733 nan 8.150 nan 0.000 0.449 125 T N -0.586 113.973 114.554 0.010 0.000 2.851 125 T HA -0.041 4.309 4.350 0.000 0.000 0.262 125 T C 1.867 176.572 174.700 0.008 0.000 1.043 125 T CA 1.356 63.459 62.100 0.006 0.000 1.140 125 T CB -0.328 68.540 68.868 -0.000 0.000 0.872 125 T HN 0.182 nan 8.240 nan 0.000 0.446 126 V N 1.733 121.653 119.914 0.011 0.000 2.427 126 V HA -0.149 3.971 4.120 0.000 0.000 0.248 126 V C 2.428 178.546 176.094 0.040 0.000 1.051 126 V CA 1.398 63.708 62.300 0.017 0.000 1.048 126 V CB -0.599 31.232 31.823 0.013 0.000 0.666 126 V HN 0.433 nan 8.190 nan 0.000 0.456 127 K N 0.660 121.086 120.400 0.044 0.000 2.032 127 K HA -0.176 4.144 4.320 0.000 0.000 0.209 127 K C 2.375 178.999 176.600 0.040 0.000 1.048 127 K CA 1.666 57.985 56.287 0.052 0.000 0.927 127 K CB -0.501 32.023 32.500 0.041 0.000 0.712 127 K HN 0.475 nan 8.250 nan 0.000 0.441 128 A N 1.474 124.310 122.820 0.026 0.000 1.902 128 A HA -0.096 4.225 4.320 0.000 0.000 0.217 128 A C 1.426 179.021 177.584 0.019 0.000 1.181 128 A CA 0.900 52.949 52.037 0.019 0.000 0.623 128 A CB -0.500 18.507 19.000 0.011 0.000 0.818 128 A HN 0.161 nan 8.150 nan 0.000 0.443 132 Q N 0.714 120.526 119.800 0.020 0.000 2.030 132 Q HA -0.066 4.274 4.340 0.000 0.000 0.204 132 Q C 0.915 176.926 176.000 0.018 0.000 0.986 132 Q CA 1.704 57.517 55.803 0.015 0.000 0.843 132 Q CB -0.095 28.649 28.738 0.010 0.000 0.904 132 Q HN 0.259 nan 8.270 nan 0.000 0.420 133 S N -1.322 114.393 115.700 0.025 0.000 2.661 133 S HA 0.370 4.840 4.470 0.000 0.000 0.265 133 S C 0.832 175.454 174.600 0.038 0.000 1.225 133 S CA -0.414 57.803 58.200 0.030 0.000 0.986 133 S CB 1.343 64.562 63.200 0.033 0.000 1.008 133 S HN 0.286 nan 8.310 nan 0.000 0.565 134 G N -0.979 107.846 108.800 0.042 0.000 3.434 134 G HA2 0.527 4.487 3.960 0.000 0.000 0.258 134 G HA3 0.527 4.487 3.960 0.000 0.000 0.258 134 G C 0.257 175.201 174.900 0.072 0.000 1.128 134 G CA 0.060 45.188 45.100 0.046 0.000 0.792 134 G HN 1.030 nan 8.290 nan 0.000 0.539 135 A N -0.038 122.835 122.820 0.088 0.000 2.286 135 A HA 0.584 4.905 4.320 0.000 0.000 0.286 135 A C -0.669 177.050 177.584 0.225 0.000 1.097 135 A CA -0.859 51.256 52.037 0.131 0.000 0.821 135 A CB 0.643 19.695 19.000 0.087 0.000 1.076 135 A HN 0.466 nan 8.150 nan 0.000 0.490 136 W N 2.816 124.117 121.300 0.000 0.000 2.314 136 W HA 0.532 5.192 4.660 0.000 0.000 0.310 136 W C -1.622 174.895 176.519 -0.003 0.000 1.075 136 W CA -0.771 56.574 57.345 -0.001 0.000 1.253 136 W CB 1.150 30.611 29.460 0.001 0.000 1.238 136 W HN 0.541 nan 8.180 nan 0.000 0.440 137 V N 8.036 127.899 119.914 -0.085 0.000 2.409 137 V HA 0.353 4.473 4.120 0.000 0.000 0.291 137 V C -0.435 175.319 176.094 -0.567 0.000 1.020 137 V CA -0.342 61.766 62.300 -0.321 0.000 0.848 137 V CB 1.716 33.472 31.823 -0.112 0.000 0.990 137 V HN 0.697 nan 8.190 nan 0.000 0.430 138 Q N 5.698 125.128 119.800 -0.618 0.000 2.445 138 Q HA 0.783 5.123 4.340 0.000 0.000 0.281 138 Q C -1.696 174.147 176.000 -0.261 0.000 1.101 138 Q CA -0.984 54.524 55.803 -0.491 0.000 0.833 138 Q CB 2.914 31.300 28.738 -0.586 0.000 1.416 138 Q HN 0.577 nan 8.270 nan 0.000 0.451 139 L N 0.273 121.393 121.223 -0.172 0.000 2.327 139 L HA 0.444 4.785 4.340 0.000 0.000 0.258 139 L C -0.439 176.387 176.870 -0.073 0.000 1.024 139 L CA -0.608 54.167 54.840 -0.107 0.000 0.825 139 L CB 2.323 44.337 42.059 -0.075 0.000 1.386 139 L HN 0.800 nan 8.230 nan 0.000 0.417 140 S N -0.272 115.402 115.700 -0.045 0.000 2.565 140 S HA 0.335 4.806 4.470 0.000 0.000 0.274 140 S C 0.384 174.980 174.600 -0.007 0.000 1.309 140 S CA -0.775 57.415 58.200 -0.016 0.000 1.043 140 S CB 1.497 64.703 63.200 0.009 0.000 0.939 140 S HN 0.555 nan 8.310 nan 0.000 0.504 141 Q N 1.383 121.184 119.800 0.001 0.000 1.809 141 Q HA 0.093 4.434 4.340 0.000 0.000 0.269 141 Q C 0.145 176.149 176.000 0.007 0.000 0.984 141 Q CA 1.110 56.915 55.803 0.004 0.000 0.885 141 Q CB -0.076 28.666 28.738 0.007 0.000 0.933 141 Q HN 0.785 nan 8.270 nan 0.000 0.422 142 K N 1.367 121.774 120.400 0.010 0.000 2.659 142 K HA 0.210 4.530 4.320 0.000 0.000 0.308 142 K C -2.586 174.020 176.600 0.011 0.000 1.342 142 K CA -0.391 55.903 56.287 0.011 0.000 1.052 142 K CB 0.559 33.064 32.500 0.009 0.000 1.416 142 K HN 0.195 nan 8.250 nan 0.000 0.524 149 Q N 0.266 120.082 119.800 0.027 0.000 2.242 149 Q HA 0.286 4.627 4.340 0.000 0.000 0.246 149 Q C -0.936 175.083 176.000 0.033 0.000 0.883 149 Q CA -0.192 55.625 55.803 0.024 0.000 0.984 149 Q CB -0.338 28.408 28.738 0.013 0.000 1.096 149 Q HN 0.495 nan 8.270 nan 0.000 0.452 150 N N 1.191 119.927 118.700 0.059 0.000 2.319 150 N HA 0.509 5.249 4.740 0.000 0.000 0.305 150 N C -0.619 174.932 175.510 0.069 0.000 1.103 150 N CA -0.624 52.464 53.050 0.064 0.000 0.815 150 N CB 1.496 40.043 38.487 0.099 0.000 1.288 150 N HN -0.006 nan 8.380 nan 0.000 0.493 151 R N -0.106 120.410 120.500 0.026 0.000 2.873 151 R HA 0.706 5.046 4.340 0.000 0.000 0.264 151 R C -0.906 175.372 176.300 -0.035 0.000 1.026 151 R CA -1.075 55.034 56.100 0.014 0.000 1.002 151 R CB 1.716 32.015 30.300 -0.002 0.000 1.174 151 R HN 0.227 nan 8.270 nan 0.000 0.488 152 V N 2.173 122.062 119.914 -0.042 0.000 2.427 152 V HA 0.306 4.427 4.120 0.000 0.000 0.286 152 V C -0.345 175.690 176.094 -0.098 0.000 1.034 152 V CA -0.702 61.539 62.300 -0.099 0.000 0.893 152 V CB 1.673 33.447 31.823 -0.082 0.000 0.982 152 V HN 0.410 nan 8.190 nan 0.000 0.452 153 V N 3.996 123.840 119.914 -0.116 0.000 2.370 153 V HA 0.407 4.527 4.120 0.000 0.000 0.283 153 V C 0.284 176.295 176.094 -0.138 0.000 1.023 153 V CA -0.255 61.970 62.300 -0.125 0.000 0.857 153 V CB 1.712 33.468 31.823 -0.113 0.000 0.985 153 V HN 0.942 nan 8.190 nan 0.000 0.443 154 T N 4.963 119.414 114.554 -0.172 0.000 2.758 154 T HA 0.578 4.928 4.350 0.000 0.000 0.285 154 T C -0.284 174.283 174.700 -0.222 0.000 0.981 154 T CA -0.313 61.680 62.100 -0.179 0.000 0.965 154 T CB 1.361 70.115 68.868 -0.191 0.000 0.927 154 T HN 0.372 nan 8.240 nan 0.000 0.448 155 V N 3.608 123.436 119.914 -0.143 0.000 2.555 155 V HA 0.814 4.934 4.120 0.000 0.000 0.302 155 V C -0.009 176.059 176.094 -0.045 0.000 1.038 155 V CA -0.856 61.379 62.300 -0.109 0.000 0.887 155 V CB 1.688 33.471 31.823 -0.067 0.000 0.991 155 V HN 1.037 nan 8.190 nan 0.000 0.434 156 S N 2.120 117.824 115.700 0.006 0.000 2.564 156 S HA 1.028 5.499 4.470 0.000 0.000 0.274 156 S C -0.311 174.376 174.600 0.146 0.000 1.124 156 S CA -0.100 58.151 58.200 0.085 0.000 0.869 156 S CB 2.246 65.517 63.200 0.117 0.000 1.105 156 S HN 1.937 nan 8.310 nan 0.000 0.472 157 G N 0.792 109.661 108.800 0.114 0.000 2.356 157 G HA2 0.342 4.302 3.960 0.000 0.000 0.288 157 G HA3 0.342 4.302 3.960 0.000 0.000 0.288 157 G C -1.710 173.230 174.900 0.068 0.000 1.302 157 G CA -0.910 44.248 45.100 0.097 0.000 0.887 157 G HN 0.693 nan 8.290 nan 0.000 0.521 158 E N 0.341 120.573 120.200 0.053 0.000 2.425 158 E HA 0.209 4.559 4.350 0.000 0.000 0.258 158 E C -1.335 175.291 176.600 0.043 0.000 1.151 158 E CA -1.132 55.293 56.400 0.041 0.000 0.958 158 E CB 0.639 30.358 29.700 0.031 0.000 0.968 158 E HN 0.087 nan 8.360 nan 0.000 0.451 159 P HA -0.184 nan 4.420 nan 0.000 0.215 159 P C 0.697 178.023 177.300 0.044 0.000 1.163 159 P CA 1.603 64.725 63.100 0.037 0.000 0.894 159 P CB 0.282 31.994 31.700 0.021 0.000 0.791 160 E N -0.894 119.327 120.200 0.035 0.000 2.150 160 E HA -0.166 4.184 4.350 0.000 0.000 0.193 160 E C 2.122 178.744 176.600 0.037 0.000 0.985 160 E CA 1.028 57.449 56.400 0.034 0.000 0.814 160 E CB -0.728 28.988 29.700 0.025 0.000 0.752 160 E HN 0.345 nan 8.360 nan 0.000 0.466 161 Q N 0.294 120.118 119.800 0.040 0.000 2.016 161 Q HA -0.097 4.244 4.340 0.000 0.000 0.200 161 Q C 1.863 177.891 176.000 0.047 0.000 0.978 161 Q CA 1.362 57.191 55.803 0.043 0.000 0.833 161 Q CB -0.116 28.652 28.738 0.050 0.000 0.895 161 Q HN 0.182 nan 8.270 nan 0.000 0.427 162 N N 0.304 119.038 118.700 0.057 0.000 2.061 162 N HA -0.202 4.538 4.740 0.000 0.000 0.193 162 N C 1.500 177.050 175.510 0.065 0.000 1.030 162 N CA 1.188 54.276 53.050 0.063 0.000 0.856 162 N CB -0.306 38.235 38.487 0.090 0.000 1.023 162 N HN 0.178 nan 8.380 nan 0.000 0.424 163 R N 1.188 121.739 120.500 0.086 0.000 2.094 163 R HA -0.160 4.180 4.340 0.000 0.000 0.239 163 R C 1.976 178.301 176.300 0.042 0.000 1.137 163 R CA 1.831 57.986 56.100 0.092 0.000 0.943 163 R CB -0.167 30.183 30.300 0.082 0.000 0.850 163 R HN 0.100 nan 8.270 nan 0.000 0.433 164 K N -0.097 120.322 120.400 0.030 0.000 2.057 164 K HA -0.084 4.237 4.320 0.000 0.000 0.207 164 K C 1.929 178.528 176.600 -0.001 0.000 1.049 164 K CA 1.543 57.839 56.287 0.014 0.000 0.931 164 K CB -0.244 32.266 32.500 0.017 0.000 0.714 164 K HN 0.304 nan 8.250 nan 0.000 0.440 165 A N 0.083 122.903 122.820 0.000 0.000 1.908 165 A HA -0.135 4.185 4.320 0.000 0.000 0.218 165 A C 2.269 179.823 177.584 -0.051 0.000 1.181 165 A CA 1.851 53.878 52.037 -0.017 0.000 0.627 165 A CB -0.759 18.236 19.000 -0.008 0.000 0.818 165 A HN 0.156 nan 8.150 nan 0.000 0.445 166 V N 0.049 119.920 119.914 -0.072 0.000 2.515 166 V HA -0.247 3.873 4.120 0.000 0.000 0.250 166 V C 2.502 178.534 176.094 -0.102 0.000 1.058 166 V CA 2.247 64.459 62.300 -0.147 0.000 1.064 166 V CB -0.629 31.011 31.823 -0.305 0.000 0.675 166 V HN 0.823 nan 8.190 nan 0.000 0.461 167 E N -0.081 120.087 120.200 -0.053 0.000 2.058 167 E HA -0.239 4.111 4.350 0.000 0.000 0.194 167 E C 2.186 178.756 176.600 -0.051 0.000 0.997 167 E CA 1.329 57.705 56.400 -0.040 0.000 0.801 167 E CB -0.078 29.613 29.700 -0.016 0.000 0.746 167 E HN 0.343 nan 8.360 nan 0.000 0.450 168 L N 0.870 122.067 121.223 -0.044 0.000 2.093 168 L HA -0.109 4.232 4.340 0.000 0.000 0.208 168 L C 2.307 179.143 176.870 -0.056 0.000 1.085 168 L CA 1.342 56.156 54.840 -0.044 0.000 0.755 168 L CB -0.824 41.217 42.059 -0.030 0.000 0.904 168 L HN 0.343 nan 8.230 nan 0.000 0.435 169 I N -0.778 119.752 120.570 -0.066 0.000 2.202 169 I HA -0.303 3.867 4.170 0.000 0.000 0.242 169 I C 2.388 178.459 176.117 -0.077 0.000 1.091 169 I CA 1.084 62.341 61.300 -0.072 0.000 1.368 169 I CB -0.138 37.810 38.000 -0.088 0.000 1.058 169 I HN 0.106 nan 8.210 nan 0.000 0.410 170 I N 0.272 120.790 120.570 -0.086 0.000 2.264 170 I HA -0.315 3.856 4.170 0.000 0.000 0.248 170 I C 2.600 178.637 176.117 -0.132 0.000 1.111 170 I CA 1.157 62.400 61.300 -0.096 0.000 1.382 170 I CB -0.442 37.507 38.000 -0.086 0.000 1.060 170 I HN 0.328 nan 8.210 nan 0.000 0.418 171 Q N 0.760 120.493 119.800 -0.112 0.000 2.135 171 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 171 Q C 2.204 178.138 176.000 -0.110 0.000 0.981 171 Q CA 1.307 57.038 55.803 -0.120 0.000 0.856 171 Q CB -0.238 28.451 28.738 -0.082 0.000 0.902 171 Q HN 0.489 nan 8.270 nan 0.000 0.425 172 K N 0.530 120.882 120.400 -0.079 0.000 2.103 172 K HA 0.004 4.324 4.320 0.000 0.000 0.204 172 K C 2.215 178.783 176.600 -0.052 0.000 1.052 172 K CA 0.471 56.724 56.287 -0.057 0.000 0.945 172 K CB -0.314 32.161 32.500 -0.040 0.000 0.722 172 K HN 0.249 nan 8.250 nan 0.000 0.443 173 I N 1.464 121.999 120.570 -0.059 0.000 2.194 173 I HA -0.333 3.837 4.170 0.000 0.000 0.246 173 I C 2.844 178.926 176.117 -0.060 0.000 1.093 173 I CA 1.373 62.657 61.300 -0.027 0.000 1.355 173 I CB -0.214 37.780 38.000 -0.010 0.000 1.046 173 I HN 0.299 nan 8.210 nan 0.000 0.413 174 Q N 0.987 120.644 119.800 -0.238 0.000 2.119 174 Q HA -0.167 4.173 4.340 0.000 0.000 0.201 174 Q C 0.428 176.350 176.000 -0.130 0.000 0.972 174 Q CA 1.116 56.662 55.803 -0.427 0.000 0.847 174 Q CB 0.154 28.527 28.738 -0.608 0.000 0.903 174 Q HN 0.508 nan 8.270 nan 0.000 0.433 175 E N 1.617 121.768 120.200 -0.083 0.000 1.892 175 E HA 0.095 4.445 4.350 0.000 0.000 0.271 175 E C -1.253 175.350 176.600 0.005 0.000 1.146 175 E CA -0.138 56.246 56.400 -0.027 0.000 1.096 175 E CB 0.325 30.006 29.700 -0.032 0.000 1.155 175 E HN 0.081 nan 8.360 nan 0.000 0.458 176 D N 2.200 122.623 120.400 0.038 0.000 2.625 176 D HA 0.080 4.720 4.640 0.000 0.000 0.203 176 D C -2.695 173.646 176.300 0.068 0.000 1.230 176 D CA -1.389 52.639 54.000 0.047 0.000 0.784 176 D CB 1.286 42.112 40.800 0.044 0.000 1.936 176 D HN 0.016 nan 8.370 nan 0.000 0.522 177 P HA 0.277 nan 4.420 nan 0.000 0.273 177 P C -0.369 176.959 177.300 0.046 0.000 1.428 177 P CA -0.333 62.797 63.100 0.050 0.000 0.995 177 P CB 1.019 32.740 31.700 0.035 0.000 1.286 178 Q N 0.000 119.834 119.800 0.057 0.000 2.315 178 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 178 Q CA 0.000 55.831 55.803 0.047 0.000 1.022 178 Q CB 0.000 28.775 28.738 0.062 0.000 1.108 178 Q HN 0.000 nan 8.270 nan 0.000 0.481