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 1c66_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 VNAAKSRWYN 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 0.000 175.786 176.300 -0.856 0.000 1.140 1 M CA 0.000 54.779 55.300 -0.869 0.000 0.988 1 M CB 0.000 31.760 32.600 -1.400 0.000 1.302 2 N N 2.354 120.654 118.700 -0.666 0.000 3.039 2 N HA 0.525 5.265 4.740 0.001 0.000 0.257 2 N C -0.000 175.361 175.510 -0.248 0.000 1.497 2 N CA -0.715 52.151 53.050 -0.307 0.000 0.861 2 N CB 0.351 38.806 38.487 -0.055 0.000 1.479 2 N HN 0.595 nan 8.380 nan 0.000 0.547 3 I N -0.326 120.212 120.570 -0.054 0.000 2.194 3 I HA -0.094 4.077 4.170 0.001 0.000 0.246 3 I C 1.162 177.129 176.117 -0.250 0.000 1.093 3 I CA 1.536 62.746 61.300 -0.151 0.000 1.355 3 I CB -0.453 37.424 38.000 -0.204 0.000 1.046 3 I HN 0.603 nan 8.210 nan 0.000 0.413 4 F N 1.002 120.871 119.950 -0.134 0.000 2.075 4 F HA -0.200 4.328 4.527 0.001 0.000 0.297 4 F C 2.541 178.370 175.800 0.048 0.000 1.113 4 F CA 2.062 60.028 58.000 -0.056 0.000 1.218 4 F CB -0.866 38.087 39.000 -0.079 0.000 0.984 4 F HN 0.099 nan 8.300 nan 0.000 0.472 5 E N -0.155 120.105 120.200 0.101 0.000 2.085 5 E HA -0.284 4.067 4.350 0.001 0.000 0.194 5 E C 2.205 178.741 176.600 -0.107 0.000 0.994 5 E CA 1.526 57.911 56.400 -0.025 0.000 0.801 5 E CB -0.307 29.298 29.700 -0.158 0.000 0.743 5 E HN 0.420 nan 8.360 nan 0.000 0.453 6 M N 0.525 119.975 119.600 -0.250 0.000 2.086 6 M HA -0.173 4.307 4.480 0.001 0.000 0.261 6 M C 2.031 178.237 176.300 -0.157 0.000 1.067 6 M CA 1.519 56.592 55.300 -0.379 0.000 1.116 6 M CB 0.038 32.344 32.600 -0.490 0.000 1.348 6 M HN 0.126 nan 8.290 nan 0.000 0.407 7 L N -0.154 121.007 121.223 -0.105 0.000 2.217 7 L HA -0.146 4.195 4.340 0.001 0.000 0.211 7 L C 2.576 179.416 176.870 -0.050 0.000 1.107 7 L CA 0.607 55.394 54.840 -0.088 0.000 0.783 7 L CB -0.524 41.394 42.059 -0.236 0.000 0.919 7 L HN 0.318 nan 8.230 nan 0.000 0.442 8 R N 0.892 121.396 120.500 0.006 0.000 2.115 8 R HA -0.086 4.254 4.340 0.001 0.000 0.230 8 R C 1.877 178.155 176.300 -0.037 0.000 1.111 8 R CA 1.557 57.603 56.100 -0.089 0.000 0.976 8 R CB -0.552 29.757 30.300 0.015 0.000 0.870 8 R HN 0.286 nan 8.270 nan 0.000 0.445 9 I N 0.377 120.959 120.570 0.019 0.000 2.233 9 I HA -0.196 3.975 4.170 0.001 0.000 0.243 9 I C 1.338 177.511 176.117 0.093 0.000 1.093 9 I CA 1.461 62.803 61.300 0.071 0.000 1.380 9 I CB -0.259 37.838 38.000 0.162 0.000 1.067 9 I HN 0.122 nan 8.210 nan 0.000 0.413 10 D N 0.493 120.973 120.400 0.132 0.000 2.178 10 D HA -0.132 4.509 4.640 0.001 0.000 0.202 10 D C 1.990 178.346 176.300 0.092 0.000 0.974 10 D CA 1.055 55.138 54.000 0.138 0.000 0.841 10 D CB -0.044 40.871 40.800 0.192 0.000 0.953 10 D HN 0.355 nan 8.370 nan 0.000 0.478 11 E N -0.110 120.121 120.200 0.052 0.000 2.389 11 E HA 0.231 4.582 4.350 0.001 0.000 0.199 11 E C 1.379 177.999 176.600 0.033 0.000 0.978 11 E CA 0.459 56.907 56.400 0.079 0.000 0.912 11 E CB 0.832 30.586 29.700 0.089 0.000 0.907 11 E HN 0.182 nan 8.360 nan 0.000 0.494 12 G N 1.696 110.481 108.800 -0.025 0.000 2.741 12 G HA2 -0.213 3.748 3.960 0.001 0.000 0.222 12 G HA3 -0.213 3.748 3.960 0.001 0.000 0.222 12 G C -0.878 173.978 174.900 -0.074 0.000 1.364 12 G CA -0.136 44.932 45.100 -0.054 0.000 0.866 12 G HN 0.218 nan 8.290 nan 0.000 0.555 13 L N -0.182 120.996 121.223 -0.075 0.000 2.541 13 L HA 0.782 5.122 4.340 0.001 0.000 0.266 13 L C -0.289 176.553 176.870 -0.046 0.000 0.966 13 L CA -0.662 54.147 54.840 -0.052 0.000 0.871 13 L CB 1.500 43.524 42.059 -0.060 0.000 1.232 13 L HN 0.786 nan 8.230 nan 0.000 0.408 14 R N 5.720 126.222 120.500 0.005 0.000 2.534 14 R HA 0.489 4.829 4.340 0.001 0.000 0.301 14 R C 0.036 176.408 176.300 0.119 0.000 0.961 14 R CA -0.722 55.386 56.100 0.013 0.000 0.871 14 R CB 2.009 32.252 30.300 -0.095 0.000 1.170 14 R HN 0.763 nan 8.270 nan 0.000 0.446 15 L N 0.851 122.120 121.223 0.078 0.000 2.591 15 L HA 0.203 4.543 4.340 0.001 0.000 0.228 15 L C 0.761 177.689 176.870 0.097 0.000 1.133 15 L CA 0.687 55.575 54.840 0.080 0.000 0.880 15 L CB -0.049 42.037 42.059 0.046 0.000 1.033 15 L HN 0.347 nan 8.230 nan 0.000 0.450 16 K N 1.078 121.560 120.400 0.135 0.000 2.316 16 K HA 0.424 4.745 4.320 0.001 0.000 0.251 16 K C -0.315 176.427 176.600 0.236 0.000 0.934 16 K CA -0.814 55.560 56.287 0.145 0.000 0.802 16 K CB 2.317 34.881 32.500 0.107 0.000 1.171 16 K HN -0.109 nan 8.250 nan 0.000 0.426 17 I N 5.322 125.991 120.570 0.165 0.000 2.821 17 I HA -0.130 4.040 4.170 0.001 0.000 0.294 17 I C -0.043 176.239 176.117 0.274 0.000 1.210 17 I CA 0.576 61.976 61.300 0.167 0.000 1.430 17 I CB -0.426 37.627 38.000 0.089 0.000 1.356 17 I HN 0.545 nan 8.210 nan 0.000 0.563 18 Y N 4.528 124.933 120.300 0.174 0.000 2.669 18 Y HA 0.688 5.238 4.550 0.001 0.000 0.335 18 Y C -0.955 175.027 175.900 0.136 0.000 1.116 18 Y CA -1.666 56.520 58.100 0.144 0.000 1.081 18 Y CB 0.856 39.366 38.460 0.083 0.000 1.297 18 Y HN 0.256 nan 8.280 nan 0.000 0.484 19 K N 1.970 122.469 120.400 0.165 0.000 2.130 19 K HA 0.217 4.537 4.320 0.001 0.000 0.268 19 K C -0.728 175.935 176.600 0.104 0.000 0.983 19 K CA -0.823 55.442 56.287 -0.036 0.000 0.893 19 K CB 0.888 33.305 32.500 -0.138 0.000 1.066 19 K HN 0.806 nan 8.250 nan 0.000 0.450 20 D N 0.310 120.710 120.400 0.001 0.000 2.440 20 D HA -0.068 4.573 4.640 0.001 0.000 0.269 20 D C 1.015 177.324 176.300 0.015 0.000 1.249 20 D CA -0.272 53.784 54.000 0.094 0.000 1.055 20 D CB 0.229 41.075 40.800 0.078 0.000 1.104 20 D HN 0.478 nan 8.370 nan 0.000 0.561 21 T N -1.732 112.836 114.554 0.022 0.000 2.977 21 T HA -0.126 4.225 4.350 0.001 0.000 0.271 21 T C 1.031 175.668 174.700 -0.106 0.000 1.105 21 T CA 1.133 63.218 62.100 -0.024 0.000 1.116 21 T CB -0.214 68.655 68.868 0.001 0.000 0.878 21 T HN 0.346 nan 8.240 nan 0.000 0.509 22 E N 0.227 120.311 120.200 -0.194 0.000 2.447 22 E HA 0.207 4.558 4.350 0.001 0.000 0.195 22 E C 1.610 177.846 176.600 -0.607 0.000 1.028 22 E CA 0.667 56.811 56.400 -0.426 0.000 0.876 22 E CB 0.026 29.339 29.700 -0.646 0.000 0.885 22 E HN 0.657 nan 8.360 nan 0.000 0.500 23 G N 1.225 109.780 108.800 -0.408 0.000 2.142 23 G HA2 -0.237 3.724 3.960 0.001 0.000 0.225 23 G HA3 -0.237 3.724 3.960 0.001 0.000 0.225 23 G C -0.466 174.250 174.900 -0.307 0.000 1.015 23 G CA -0.185 44.717 45.100 -0.331 0.000 0.716 23 G HN 0.073 nan 8.290 nan 0.000 0.508 24 Y N -0.466 119.710 120.300 -0.208 0.000 2.361 24 Y HA 0.630 5.181 4.550 0.001 0.000 0.332 24 Y C 0.647 176.385 175.900 -0.269 0.000 1.101 24 Y CA -2.450 55.511 58.100 -0.233 0.000 1.137 24 Y CB 0.636 39.030 38.460 -0.111 0.000 1.207 24 Y HN 0.169 nan 8.280 nan 0.000 0.463 25 Y N 1.588 121.944 120.300 0.092 0.000 2.632 25 Y HA 0.267 4.817 4.550 0.001 0.000 0.329 25 Y C 0.644 176.462 175.900 -0.137 0.000 1.174 25 Y CA 0.331 58.406 58.100 -0.043 0.000 1.469 25 Y CB 0.134 38.579 38.460 -0.024 0.000 1.242 25 Y HN 0.465 nan 8.280 nan 0.000 0.540 26 T N 4.428 118.907 114.554 -0.125 0.000 2.843 26 T HA 0.703 5.054 4.350 0.001 0.000 0.302 26 T C -1.248 173.203 174.700 -0.415 0.000 1.232 26 T CA -0.714 61.183 62.100 -0.338 0.000 1.009 26 T CB 2.160 70.625 68.868 -0.671 0.000 1.254 26 T HN 0.494 nan 8.240 nan 0.000 0.504 27 I N -0.563 119.926 120.570 -0.136 0.000 3.195 27 I HA 0.601 4.772 4.170 0.001 0.000 0.313 27 I C 0.772 177.038 176.117 0.249 0.000 1.237 27 I CA 0.379 61.739 61.300 0.100 0.000 0.963 27 I CB 1.582 39.657 38.000 0.124 0.000 1.278 27 I HN 0.920 nan 8.210 nan 0.000 0.460 28 G N 3.802 112.761 108.800 0.265 0.000 2.629 28 G HA2 -0.304 3.656 3.960 0.001 0.000 0.313 28 G HA3 -0.304 3.656 3.960 0.001 0.000 0.313 28 G C 0.115 175.117 174.900 0.170 0.000 1.217 28 G CA 0.571 45.781 45.100 0.183 0.000 0.994 28 G HN 0.765 nan 8.290 nan 0.000 0.549 29 I N 2.679 123.298 120.570 0.081 0.000 2.325 29 I HA 0.464 4.635 4.170 0.001 0.000 0.285 29 I C 1.443 177.667 176.117 0.178 0.000 1.128 29 I CA 0.777 62.041 61.300 -0.060 0.000 1.261 29 I CB -0.016 37.607 38.000 -0.628 0.000 1.529 29 I HN 1.680 nan 8.210 nan 0.000 0.557 30 G N 2.469 111.443 108.800 0.290 0.000 2.143 30 G HA2 -0.341 3.619 3.960 0.001 0.000 0.248 30 G HA3 -0.341 3.619 3.960 0.001 0.000 0.248 30 G C 0.193 175.232 174.900 0.231 0.000 0.991 30 G CA -0.109 45.197 45.100 0.344 0.000 0.689 30 G HN 0.706 nan 8.290 nan 0.000 0.522 31 H N -0.048 119.094 119.070 0.120 0.000 3.067 31 H HA 0.505 5.062 4.556 0.001 0.000 0.265 31 H C 0.823 176.138 175.328 -0.022 0.000 1.234 31 H CA -0.747 55.324 56.048 0.037 0.000 1.452 31 H CB 0.159 29.965 29.762 0.073 0.000 1.527 31 H HN 0.367 nan 8.280 nan 0.000 0.486 32 L N 5.770 126.750 121.223 -0.406 0.000 2.660 32 L HA -0.050 4.291 4.340 0.001 0.000 0.272 32 L C -0.017 176.662 176.870 -0.319 0.000 1.194 32 L CA 0.589 55.252 54.840 -0.295 0.000 0.945 32 L CB 0.033 41.970 42.059 -0.203 0.000 1.212 32 L HN 0.824 nan 8.230 nan 0.000 0.490 33 L N 3.298 124.451 121.223 -0.117 0.000 2.084 33 L HA 0.177 4.518 4.340 0.001 0.000 0.202 33 L C 1.039 177.875 176.870 -0.055 0.000 1.074 33 L CA 1.000 55.817 54.840 -0.038 0.000 0.757 33 L CB -0.261 41.822 42.059 0.039 0.000 0.918 33 L HN 0.781 nan 8.230 nan 0.000 0.444 34 T N -2.269 112.269 114.554 -0.028 0.000 2.830 34 T HA 0.218 4.569 4.350 0.001 0.000 0.322 34 T C -0.160 174.448 174.700 -0.154 0.000 1.501 34 T CA -0.689 61.369 62.100 -0.070 0.000 1.036 34 T CB 1.584 70.449 68.868 -0.005 0.000 1.379 34 T HN -0.024 nan 8.240 nan 0.000 0.493 35 K N 0.801 121.025 120.400 -0.293 0.000 2.262 35 K HA 0.138 4.459 4.320 0.001 0.000 0.200 35 K C 1.234 177.738 176.600 -0.161 0.000 1.049 35 K CA 0.216 56.164 56.287 -0.564 0.000 0.979 35 K CB 0.063 32.154 32.500 -0.682 0.000 0.773 35 K HN 0.572 nan 8.250 nan 0.000 0.474 36 S N 1.788 117.467 115.700 -0.035 0.000 2.584 36 S HA 0.073 4.544 4.470 0.001 0.000 0.270 36 S C -1.881 172.843 174.600 0.205 0.000 1.346 36 S CA -1.105 57.133 58.200 0.063 0.000 1.018 36 S CB 0.921 64.145 63.200 0.039 0.000 0.899 36 S HN -0.157 nan 8.310 nan 0.000 0.542 37 P HA 0.102 nan 4.420 nan 0.000 0.225 37 P C 0.259 177.747 177.300 0.313 0.000 1.156 37 P CA 0.400 63.642 63.100 0.236 0.000 0.787 37 P CB -0.037 31.741 31.700 0.131 0.000 0.802 38 S N 0.392 116.198 115.700 0.177 0.000 2.443 38 S HA 0.081 4.551 4.470 0.001 0.000 0.284 38 S C 1.182 175.737 174.600 -0.076 0.000 1.206 38 S CA -0.513 57.731 58.200 0.073 0.000 1.074 38 S CB -0.410 62.801 63.200 0.018 0.000 0.963 38 S HN -0.063 nan 8.310 nan 0.000 0.501 39 L N 6.157 127.305 121.223 -0.124 0.000 2.275 39 L HA 0.016 4.357 4.340 0.001 0.000 0.215 39 L C 1.761 178.440 176.870 -0.318 0.000 1.119 39 L CA 1.661 56.207 54.840 -0.489 0.000 0.790 39 L CB -0.376 41.523 42.059 -0.266 0.000 0.919 39 L HN 0.585 nan 8.230 nan 0.000 0.443 40 N N 0.546 119.154 118.700 -0.154 0.000 2.142 40 N HA -0.109 4.632 4.740 0.001 0.000 0.186 40 N C 1.896 177.338 175.510 -0.113 0.000 1.023 40 N CA 1.455 54.441 53.050 -0.107 0.000 0.852 40 N CB -0.311 38.143 38.487 -0.055 0.000 0.998 40 N HN 0.546 nan 8.380 nan 0.000 0.424 41 A N 1.425 124.183 122.820 -0.104 0.000 1.892 41 A HA -0.106 4.215 4.320 0.001 0.000 0.218 41 A C 2.416 179.931 177.584 -0.115 0.000 1.188 41 A CA 2.178 54.166 52.037 -0.081 0.000 0.631 41 A CB -0.906 18.067 19.000 -0.045 0.000 0.822 41 A HN 0.334 nan 8.150 nan 0.000 0.447 42 A N -0.129 122.556 122.820 -0.224 0.000 1.908 42 A HA -0.211 4.109 4.320 0.001 0.000 0.218 42 A C 2.097 179.581 177.584 -0.165 0.000 1.181 42 A CA 1.986 53.867 52.037 -0.260 0.000 0.627 42 A CB -0.488 18.130 19.000 -0.636 0.000 0.818 42 A HN 0.600 nan 8.150 nan 0.000 0.445 43 K N -0.217 120.085 120.400 -0.164 0.000 2.057 43 K HA -0.118 4.203 4.320 0.001 0.000 0.207 43 K C 2.451 179.018 176.600 -0.054 0.000 1.049 43 K CA 1.406 57.638 56.287 -0.092 0.000 0.931 43 K CB -0.287 32.165 32.500 -0.081 0.000 0.714 43 K HN 0.486 nan 8.250 nan 0.000 0.440 44 S N 1.265 116.932 115.700 -0.055 0.000 2.353 44 S HA -0.200 4.270 4.470 0.001 0.000 0.222 44 S C 1.936 176.523 174.600 -0.023 0.000 1.035 44 S CA 1.322 59.501 58.200 -0.035 0.000 1.025 44 S CB -0.165 63.015 63.200 -0.034 0.000 0.902 44 S HN 0.182 nan 8.310 nan 0.000 0.440 45 E N 0.837 121.022 120.200 -0.025 0.000 2.085 45 E HA -0.118 4.233 4.350 0.001 0.000 0.194 45 E C 2.109 178.716 176.600 0.012 0.000 0.994 45 E CA 1.065 57.463 56.400 -0.005 0.000 0.801 45 E CB -0.745 28.950 29.700 -0.008 0.000 0.743 45 E HN 0.522 nan 8.360 nan 0.000 0.453 46 L N 1.822 123.046 121.223 0.001 0.000 2.046 46 L HA -0.155 4.186 4.340 0.001 0.000 0.208 46 L C 1.467 178.337 176.870 0.001 0.000 1.077 46 L CA 1.890 56.737 54.840 0.012 0.000 0.747 46 L CB -0.518 41.541 42.059 0.000 0.000 0.896 46 L HN -0.100 nan 8.230 nan 0.000 0.432 47 D N -0.327 120.068 120.400 -0.008 0.000 2.144 47 D HA -0.226 4.414 4.640 0.001 0.000 0.199 47 D C 2.132 178.429 176.300 -0.005 0.000 0.984 47 D CA 1.411 55.406 54.000 -0.008 0.000 0.834 47 D CB -0.074 40.720 40.800 -0.011 0.000 0.955 47 D HN 0.425 nan 8.370 nan 0.000 0.465 48 K N 0.576 120.975 120.400 -0.002 0.000 2.097 48 K HA -0.045 4.276 4.320 0.001 0.000 0.205 48 K C 1.924 178.527 176.600 0.004 0.000 1.050 48 K CA 1.204 57.492 56.287 0.001 0.000 0.938 48 K CB 0.010 32.512 32.500 0.002 0.000 0.718 48 K HN 0.029 nan 8.250 nan 0.000 0.442 49 A N 1.144 123.968 122.820 0.008 0.000 1.873 49 A HA -0.079 4.242 4.320 0.001 0.000 0.215 49 A C 1.993 179.564 177.584 -0.021 0.000 1.186 49 A CA 1.183 53.221 52.037 0.000 0.000 0.616 49 A CB -0.337 18.667 19.000 0.006 0.000 0.823 49 A HN 0.292 nan 8.150 nan 0.000 0.442 50 I N -1.405 119.153 120.570 -0.019 0.000 2.584 50 I HA 0.083 4.254 4.170 0.001 0.000 0.255 50 I C 1.888 177.999 176.117 -0.010 0.000 1.145 50 I CA 1.470 62.759 61.300 -0.019 0.000 1.462 50 I CB -1.458 36.533 38.000 -0.015 0.000 1.102 50 I HN 0.567 nan 8.210 nan 0.000 0.433 51 G N 2.297 111.093 108.800 -0.007 0.000 2.130 51 G HA2 -0.234 3.726 3.960 0.001 0.000 0.216 51 G HA3 -0.234 3.726 3.960 0.001 0.000 0.216 51 G C 0.369 175.267 174.900 -0.004 0.000 0.999 51 G CA 0.350 45.447 45.100 -0.005 0.000 0.686 51 G HN 0.604 nan 8.290 nan 0.000 0.515 52 R N -1.802 118.695 120.500 -0.004 0.000 2.741 52 R HA 0.481 4.822 4.340 0.001 0.000 0.274 52 R C -1.003 175.295 176.300 -0.004 0.000 1.029 52 R CA -0.766 55.332 56.100 -0.004 0.000 0.880 52 R CB 0.212 30.510 30.300 -0.002 0.000 1.264 52 R HN 0.083 nan 8.270 nan 0.000 0.465 53 N N 0.155 118.853 118.700 -0.004 0.000 2.415 53 N HA 0.059 4.800 4.740 0.001 0.000 0.246 53 N C 0.473 175.981 175.510 -0.003 0.000 1.078 53 N CA -0.043 53.004 53.050 -0.005 0.000 0.942 53 N CB 1.054 39.538 38.487 -0.005 0.000 1.140 53 N HN 0.663 nan 8.380 nan 0.000 0.501 54 T N 0.403 114.955 114.554 -0.004 0.000 3.044 54 T HA 0.045 4.395 4.350 0.001 0.000 0.255 54 T C 0.843 175.544 174.700 0.001 0.000 1.073 54 T CA -0.028 62.072 62.100 0.000 0.000 1.125 54 T CB -0.099 68.770 68.868 0.002 0.000 0.908 54 T HN 0.604 nan 8.240 nan 0.000 0.480 55 N N 0.976 119.673 118.700 -0.005 0.000 2.758 55 N HA -0.142 4.598 4.740 0.001 0.000 0.248 55 N C 0.954 176.462 175.510 -0.003 0.000 1.076 55 N CA 1.375 54.421 53.050 -0.006 0.000 0.696 55 N CB -1.561 36.925 38.487 -0.001 0.000 0.979 55 N HN 1.100 nan 8.380 nan 0.000 0.550 56 G N -2.815 105.981 108.800 -0.005 0.000 2.184 56 G HA2 -0.242 3.719 3.960 0.001 0.000 0.264 56 G HA3 -0.242 3.719 3.960 0.001 0.000 0.264 56 G C -0.045 174.872 174.900 0.027 0.000 0.975 56 G CA 0.465 45.567 45.100 0.003 0.000 0.642 56 G HN 0.954 nan 8.290 nan 0.000 0.536 57 V N 1.845 121.774 119.914 0.024 0.000 2.709 57 V HA 0.777 4.897 4.120 0.001 0.000 0.308 57 V C 0.379 176.490 176.094 0.027 0.000 1.062 57 V CA -0.386 61.933 62.300 0.033 0.000 0.901 57 V CB 1.933 33.773 31.823 0.028 0.000 1.003 57 V HN 0.740 nan 8.190 nan 0.000 0.425 58 I N 0.898 121.489 120.570 0.034 0.000 3.108 58 I HA 0.886 5.057 4.170 0.001 0.000 0.312 58 I C 0.195 176.328 176.117 0.026 0.000 1.095 58 I CA -0.647 60.668 61.300 0.026 0.000 1.000 58 I CB 2.535 40.551 38.000 0.027 0.000 1.229 58 I HN 0.653 nan 8.210 nan 0.000 0.454 59 T N -1.241 113.325 114.554 0.020 0.000 2.881 59 T HA 0.310 4.661 4.350 0.001 0.000 0.278 59 T C 0.808 175.522 174.700 0.024 0.000 0.982 59 T CA -0.554 61.558 62.100 0.020 0.000 0.989 59 T CB 1.763 70.639 68.868 0.014 0.000 1.058 59 T HN 0.855 nan 8.240 nan 0.000 0.529 60 K N 0.291 120.704 120.400 0.022 0.000 2.074 60 K HA -0.202 4.118 4.320 0.001 0.000 0.209 60 K C 1.645 178.264 176.600 0.033 0.000 1.048 60 K CA 2.165 58.467 56.287 0.025 0.000 0.926 60 K CB -0.369 32.142 32.500 0.018 0.000 0.713 60 K HN 0.648 nan 8.250 nan 0.000 0.444 61 D N 0.447 120.863 120.400 0.026 0.000 2.092 61 D HA -0.195 4.446 4.640 0.001 0.000 0.193 61 D C 1.831 178.151 176.300 0.034 0.000 0.994 61 D CA 1.390 55.406 54.000 0.027 0.000 0.828 61 D CB -0.144 40.666 40.800 0.016 0.000 0.963 61 D HN 0.386 nan 8.370 nan 0.000 0.450 62 E N 0.626 120.841 120.200 0.026 0.000 2.085 62 E HA -0.152 4.199 4.350 0.001 0.000 0.194 62 E C 2.151 178.768 176.600 0.029 0.000 0.994 62 E CA 1.045 57.457 56.400 0.019 0.000 0.801 62 E CB -0.045 29.662 29.700 0.012 0.000 0.743 62 E HN 0.202 nan 8.360 nan 0.000 0.453 63 A N 1.020 123.866 122.820 0.043 0.000 1.902 63 A HA -0.245 4.076 4.320 0.001 0.000 0.217 63 A C 1.885 179.549 177.584 0.132 0.000 1.181 63 A CA 1.560 53.636 52.037 0.065 0.000 0.623 63 A CB -0.405 18.629 19.000 0.057 0.000 0.818 63 A HN 0.192 nan 8.150 nan 0.000 0.443 64 E N -0.677 119.606 120.200 0.138 0.000 2.150 64 E HA -0.174 4.177 4.350 0.001 0.000 0.193 64 E C 2.043 178.777 176.600 0.222 0.000 0.985 64 E CA 1.234 57.769 56.400 0.225 0.000 0.814 64 E CB -0.068 29.722 29.700 0.149 0.000 0.752 64 E HN 0.648 nan 8.360 nan 0.000 0.466 65 K N 0.950 121.425 120.400 0.124 0.000 2.001 65 K HA -0.108 4.213 4.320 0.001 0.000 0.208 65 K C 2.095 178.758 176.600 0.104 0.000 1.048 65 K CA 0.867 57.207 56.287 0.088 0.000 0.932 65 K CB -0.041 32.482 32.500 0.039 0.000 0.715 65 K HN 0.032 nan 8.250 nan 0.000 0.437 66 L N 0.259 121.521 121.223 0.065 0.000 2.043 66 L HA -0.216 4.124 4.340 0.001 0.000 0.212 66 L C 2.434 179.445 176.870 0.234 0.000 1.075 66 L CA 1.099 55.945 54.840 0.010 0.000 0.752 66 L CB -0.549 41.391 42.059 -0.199 0.000 0.891 66 L HN 0.247 nan 8.230 nan 0.000 0.432 67 F N 1.388 121.423 119.950 0.142 0.000 2.102 67 F HA -0.215 4.312 4.527 0.001 0.000 0.298 67 F C 2.500 178.478 175.800 0.296 0.000 1.105 67 F CA 1.429 59.584 58.000 0.257 0.000 1.239 67 F CB -0.667 38.478 39.000 0.243 0.000 0.991 67 F HN 0.114 nan 8.300 nan 0.000 0.474 68 N N 0.519 119.359 118.700 0.234 0.000 2.094 68 N HA -0.231 4.510 4.740 0.001 0.000 0.191 68 N C 1.898 177.482 175.510 0.122 0.000 1.023 68 N CA 1.766 54.918 53.050 0.169 0.000 0.857 68 N CB -0.488 38.066 38.487 0.113 0.000 1.013 68 N HN 0.538 nan 8.380 nan 0.000 0.426 69 Q N 0.260 120.133 119.800 0.121 0.000 2.046 69 Q HA -0.114 4.226 4.340 0.001 0.000 0.200 69 Q C 1.280 177.341 176.000 0.101 0.000 0.975 69 Q CA 1.100 56.959 55.803 0.094 0.000 0.836 69 Q CB -0.008 28.780 28.738 0.083 0.000 0.896 69 Q HN 0.319 nan 8.270 nan 0.000 0.428 70 D N -0.122 120.377 120.400 0.165 0.000 2.097 70 D HA -0.131 4.509 4.640 0.001 0.000 0.195 70 D C 1.985 178.397 176.300 0.187 0.000 0.989 70 D CA 0.982 55.092 54.000 0.185 0.000 0.827 70 D CB -0.186 40.822 40.800 0.347 0.000 0.966 70 D HN 0.041 nan 8.370 nan 0.000 0.456 71 V N 1.022 121.003 119.914 0.111 0.000 2.295 71 V HA -0.232 3.889 4.120 0.001 0.000 0.246 71 V C 2.150 178.222 176.094 -0.037 0.000 1.049 71 V CA 1.862 64.114 62.300 -0.080 0.000 1.024 71 V CB -0.479 30.954 31.823 -0.650 0.000 0.648 71 V HN 0.096 nan 8.190 nan 0.000 0.447 72 D N 0.379 120.780 120.400 0.002 0.000 2.104 72 D HA -0.165 4.475 4.640 0.001 0.000 0.194 72 D C 2.133 178.436 176.300 0.004 0.000 0.994 72 D CA 1.724 55.733 54.000 0.015 0.000 0.830 72 D CB -0.207 40.618 40.800 0.042 0.000 0.959 72 D HN 0.355 nan 8.370 nan 0.000 0.452 73 A N 0.469 123.298 122.820 0.016 0.000 1.933 73 A HA -0.001 4.320 4.320 0.001 0.000 0.218 73 A C 2.383 179.960 177.584 -0.011 0.000 1.175 73 A CA 2.391 54.429 52.037 0.002 0.000 0.628 73 A CB -1.072 17.931 19.000 0.006 0.000 0.814 73 A HN 0.329 nan 8.150 nan 0.000 0.444 74 A N -0.478 122.348 122.820 0.010 0.000 1.883 74 A HA -0.048 4.273 4.320 0.001 0.000 0.217 74 A C 2.245 179.810 177.584 -0.033 0.000 1.186 74 A CA 1.930 53.976 52.037 0.015 0.000 0.624 74 A CB -1.063 18.002 19.000 0.109 0.000 0.822 74 A HN 0.427 nan 8.150 nan 0.000 0.444 75 V N -0.141 119.744 119.914 -0.048 0.000 2.287 75 V HA -0.296 3.824 4.120 0.001 0.000 0.248 75 V C 2.653 178.661 176.094 -0.143 0.000 1.053 75 V CA 2.419 64.653 62.300 -0.110 0.000 1.027 75 V CB -0.827 30.947 31.823 -0.082 0.000 0.646 75 V HN 0.532 nan 8.190 nan 0.000 0.447 76 R N -0.022 120.427 120.500 -0.084 0.000 2.115 76 R HA -0.057 4.284 4.340 0.001 0.000 0.230 76 R C 2.454 178.707 176.300 -0.079 0.000 1.111 76 R CA 1.219 57.273 56.100 -0.077 0.000 0.976 76 R CB -0.763 29.511 30.300 -0.044 0.000 0.870 76 R HN 0.609 nan 8.270 nan 0.000 0.445 77 G N 1.299 110.058 108.800 -0.067 0.000 2.459 77 G HA2 -0.261 3.700 3.960 0.001 0.000 0.217 77 G HA3 -0.261 3.700 3.960 0.001 0.000 0.217 77 G C 1.415 176.268 174.900 -0.078 0.000 1.183 77 G CA 0.739 45.803 45.100 -0.059 0.000 0.776 77 G HN 0.158 nan 8.290 nan 0.000 0.552 78 I N 0.684 121.187 120.570 -0.112 0.000 2.113 78 I HA -0.229 3.941 4.170 0.001 0.000 0.242 78 I C 2.577 178.597 176.117 -0.163 0.000 1.064 78 I CA 1.045 62.258 61.300 -0.144 0.000 1.320 78 I CB -0.228 37.608 38.000 -0.272 0.000 1.028 78 I HN 0.119 nan 8.210 nan 0.000 0.406 79 L N -0.051 121.041 121.223 -0.218 0.000 2.549 79 L HA -0.148 4.193 4.340 0.001 0.000 0.230 79 L C 1.978 178.797 176.870 -0.084 0.000 1.162 79 L CA 1.072 55.809 54.840 -0.170 0.000 0.834 79 L CB -0.503 41.448 42.059 -0.181 0.000 0.947 79 L HN 0.240 nan 8.230 nan 0.000 0.452 80 R N -1.692 118.767 120.500 -0.068 0.000 2.476 80 R HA 0.142 4.483 4.340 0.001 0.000 0.276 80 R C 0.466 176.750 176.300 -0.027 0.000 0.941 80 R CA -0.243 55.834 56.100 -0.039 0.000 1.088 80 R CB 0.209 30.489 30.300 -0.033 0.000 1.216 80 R HN 0.116 nan 8.270 nan 0.000 0.533 81 N N 1.001 119.682 118.700 -0.031 0.000 2.472 81 N HA 0.138 4.879 4.740 0.001 0.000 0.277 81 N C 0.410 175.920 175.510 -0.000 0.000 1.081 81 N CA 0.108 53.150 53.050 -0.013 0.000 0.973 81 N CB 1.769 40.250 38.487 -0.010 0.000 1.105 81 N HN 0.106 nan 8.380 nan 0.000 0.470 82 A N 4.453 127.277 122.820 0.006 0.000 2.016 82 A HA -0.017 4.304 4.320 0.001 0.000 0.217 82 A C 1.955 179.555 177.584 0.026 0.000 1.162 82 A CA 0.859 52.905 52.037 0.015 0.000 0.662 82 A CB -0.024 18.983 19.000 0.011 0.000 0.812 82 A HN 0.610 nan 8.150 nan 0.000 0.450 83 K N 0.003 120.420 120.400 0.029 0.000 2.116 83 K HA 0.076 4.396 4.320 0.001 0.000 0.203 83 K C 1.845 178.478 176.600 0.055 0.000 1.052 83 K CA 0.903 57.213 56.287 0.039 0.000 0.952 83 K CB -0.518 32.005 32.500 0.039 0.000 0.729 83 K HN 0.563 nan 8.250 nan 0.000 0.446 84 L N 0.828 122.083 121.223 0.053 0.000 1.994 84 L HA -0.153 4.188 4.340 0.001 0.000 0.208 84 L C 2.674 179.602 176.870 0.097 0.000 1.071 84 L CA 1.374 56.258 54.840 0.073 0.000 0.745 84 L CB -0.593 41.495 42.059 0.048 0.000 0.892 84 L HN 0.137 nan 8.230 nan 0.000 0.431 85 K N 0.297 120.731 120.400 0.058 0.000 2.059 85 K HA -0.197 4.123 4.320 0.001 0.000 0.212 85 K C -0.427 176.258 176.600 0.141 0.000 1.050 85 K CA 2.040 58.370 56.287 0.071 0.000 0.927 85 K CB -0.894 31.621 32.500 0.025 0.000 0.714 85 K HN 0.229 nan 8.250 nan 0.000 0.447 86 P HA -0.104 nan 4.420 nan 0.000 0.217 86 P C 1.525 178.901 177.300 0.125 0.000 1.150 86 P CA 0.961 64.121 63.100 0.101 0.000 0.832 86 P CB -0.023 31.718 31.700 0.069 0.000 0.787 87 V N -0.853 119.147 119.914 0.142 0.000 2.261 87 V HA -0.270 3.850 4.120 0.001 0.000 0.246 87 V C 2.518 178.724 176.094 0.186 0.000 1.047 87 V CA 1.867 64.264 62.300 0.161 0.000 1.015 87 V CB -1.564 30.367 31.823 0.181 0.000 0.642 87 V HN -0.014 nan 8.190 nan 0.000 0.446 88 Y N 1.470 121.815 120.300 0.075 0.000 2.128 88 Y HA -0.277 4.273 4.550 -0.000 0.000 0.284 88 Y C 2.347 178.271 175.900 0.041 0.000 1.154 88 Y CA 2.178 60.310 58.100 0.052 0.000 1.149 88 Y CB -0.302 38.178 38.460 0.033 0.000 0.976 88 Y HN 0.317 nan 8.280 nan 0.000 0.505 89 D N -0.951 119.599 120.400 0.250 0.000 2.264 89 D HA -0.145 4.496 4.640 0.001 0.000 0.208 89 D C 2.375 178.696 176.300 0.036 0.000 0.966 89 D CA 1.410 55.491 54.000 0.134 0.000 0.864 89 D CB -0.394 40.495 40.800 0.149 0.000 0.933 89 D HN 0.474 nan 8.370 nan 0.000 0.499 90 S N -0.587 115.144 115.700 0.051 0.000 2.489 90 S HA -0.004 4.466 4.470 0.001 0.000 0.228 90 S C 0.996 175.620 174.600 0.040 0.000 0.995 90 S CA -0.052 58.180 58.200 0.053 0.000 0.934 90 S CB -0.168 63.081 63.200 0.082 0.000 0.771 90 S HN 0.098 nan 8.310 nan 0.000 0.522 91 L N 2.877 124.083 121.223 -0.029 0.000 2.421 91 L HA 0.356 4.697 4.340 0.001 0.000 0.263 91 L C 0.668 177.450 176.870 -0.147 0.000 1.122 91 L CA -0.876 53.924 54.840 -0.066 0.000 0.804 91 L CB 0.454 42.416 42.059 -0.163 0.000 1.150 91 L HN 0.407 nan 8.230 nan 0.000 0.457 92 D N 1.003 121.313 120.400 -0.151 0.000 2.398 92 D HA 0.091 4.732 4.640 0.001 0.000 0.247 92 D C 0.696 176.847 176.300 -0.248 0.000 1.227 92 D CA -0.197 53.699 54.000 -0.173 0.000 0.980 92 D CB 1.389 42.085 40.800 -0.173 0.000 1.106 92 D HN 0.556 nan 8.370 nan 0.000 0.493 93 A N 0.389 123.089 122.820 -0.201 0.000 2.015 93 A HA -0.055 4.266 4.320 0.001 0.000 0.219 93 A C 2.322 179.750 177.584 -0.260 0.000 1.163 93 A CA 1.033 52.954 52.037 -0.193 0.000 0.646 93 A CB -0.704 18.245 19.000 -0.085 0.000 0.806 93 A HN 0.414 nan 8.150 nan 0.000 0.448 94 V N -0.013 119.670 119.914 -0.385 0.000 2.323 94 V HA -0.230 3.890 4.120 0.001 0.000 0.244 94 V C 2.579 178.280 176.094 -0.655 0.000 1.041 94 V CA 2.086 63.983 62.300 -0.672 0.000 1.025 94 V CB -0.770 30.516 31.823 -0.894 0.000 0.656 94 V HN 0.535 nan 8.190 nan 0.000 0.451 95 R N -0.151 119.995 120.500 -0.589 0.000 2.096 95 R HA -0.121 4.220 4.340 0.001 0.000 0.235 95 R C 2.501 178.401 176.300 -0.666 0.000 1.127 95 R CA 1.303 56.988 56.100 -0.691 0.000 0.968 95 R CB -0.364 29.582 30.300 -0.588 0.000 0.861 95 R HN 0.470 nan 8.270 nan 0.000 0.440 96 R N 0.439 120.648 120.500 -0.484 0.000 2.105 96 R HA -0.101 4.240 4.340 0.001 0.000 0.239 96 R C 2.374 178.543 176.300 -0.218 0.000 1.135 96 R CA 1.376 57.218 56.100 -0.430 0.000 0.967 96 R CB -0.393 29.577 30.300 -0.550 0.000 0.861 96 R HN 0.220 nan 8.270 nan 0.000 0.442 97 A N 1.300 123.988 122.820 -0.220 0.000 1.908 97 A HA -0.173 4.147 4.320 0.001 0.000 0.218 97 A C 2.387 179.877 177.584 -0.157 0.000 1.181 97 A CA 1.820 53.793 52.037 -0.106 0.000 0.627 97 A CB -0.706 18.294 19.000 0.000 0.000 0.818 97 A HN 0.415 nan 8.150 nan 0.000 0.445 98 A N -0.689 121.922 122.820 -0.350 0.000 1.902 98 A HA -0.056 4.265 4.320 0.001 0.000 0.217 98 A C 2.141 179.597 177.584 -0.213 0.000 1.181 98 A CA 1.795 53.625 52.037 -0.345 0.000 0.623 98 A CB -0.591 17.932 19.000 -0.795 0.000 0.818 98 A HN 0.689 nan 8.150 nan 0.000 0.443 99 L N -0.104 120.941 121.223 -0.297 0.000 2.056 99 L HA -0.059 4.282 4.340 0.001 0.000 0.207 99 L C 2.203 179.105 176.870 0.053 0.000 1.078 99 L CA 1.606 56.455 54.840 0.015 0.000 0.749 99 L CB -0.413 41.707 42.059 0.102 0.000 0.901 99 L HN 0.438 nan 8.230 nan 0.000 0.433 100 I N -0.375 120.218 120.570 0.040 0.000 2.226 100 I HA -0.296 3.875 4.170 0.001 0.000 0.245 100 I C 2.375 178.527 176.117 0.059 0.000 1.100 100 I CA 1.322 62.653 61.300 0.052 0.000 1.374 100 I CB -0.629 37.387 38.000 0.027 0.000 1.057 100 I HN 0.424 nan 8.210 nan 0.000 0.413 101 N N 1.328 120.039 118.700 0.018 0.000 2.061 101 N HA -0.214 4.526 4.740 0.001 0.000 0.193 101 N C 1.942 177.527 175.510 0.125 0.000 1.030 101 N CA 1.857 54.938 53.050 0.050 0.000 0.856 101 N CB -0.094 38.436 38.487 0.072 0.000 1.023 101 N HN 0.302 nan 8.380 nan 0.000 0.424 102 M N -0.174 119.457 119.600 0.053 0.000 2.132 102 M HA -0.112 4.368 4.480 0.001 0.000 0.263 102 M C 2.236 178.509 176.300 -0.045 0.000 1.065 102 M CA 0.970 56.220 55.300 -0.084 0.000 1.122 102 M CB -0.161 32.286 32.600 -0.255 0.000 1.365 102 M HN -0.067 nan 8.290 nan 0.000 0.411 103 V N -0.046 119.878 119.914 0.016 0.000 2.407 103 V HA -0.272 3.849 4.120 0.001 0.000 0.248 103 V C 2.115 178.265 176.094 0.092 0.000 1.055 103 V CA 1.834 64.153 62.300 0.032 0.000 1.049 103 V CB -0.778 31.066 31.823 0.035 0.000 0.662 103 V HN 0.377 nan 8.190 nan 0.000 0.455 104 F N 0.602 120.547 119.950 -0.008 0.000 2.171 104 F HA -0.219 4.308 4.527 0.000 0.000 0.300 104 F C 2.563 178.388 175.800 0.042 0.000 1.090 104 F CA 2.316 60.330 58.000 0.023 0.000 1.293 104 F CB -0.121 38.906 39.000 0.046 0.000 1.013 104 F HN 0.143 nan 8.300 nan 0.000 0.486 105 Q N 0.169 120.183 119.800 0.356 0.000 2.049 105 Q HA -0.167 4.174 4.340 0.001 0.000 0.198 105 Q C 1.971 178.032 176.000 0.102 0.000 0.971 105 Q CA 1.914 57.874 55.803 0.263 0.000 0.833 105 Q CB -0.096 28.820 28.738 0.297 0.000 0.896 105 Q HN 0.625 nan 8.270 nan 0.000 0.434 106 M N -2.366 117.255 119.600 0.035 0.000 2.313 106 M HA 0.406 4.887 4.480 0.001 0.000 0.273 106 M C 0.376 176.674 176.300 -0.004 0.000 1.049 106 M CA 0.516 55.821 55.300 0.008 0.000 1.004 106 M CB 1.384 33.965 32.600 -0.033 0.000 1.461 106 M HN 0.108 nan 8.290 nan 0.000 0.514 107 G N 1.769 110.559 108.800 -0.018 0.000 2.716 107 G HA2 -0.189 3.772 3.960 0.001 0.000 0.686 107 G HA3 -0.189 3.772 3.960 0.001 0.000 0.686 107 G C -0.220 174.675 174.900 -0.008 0.000 1.337 107 G CA -0.021 45.065 45.100 -0.022 0.000 0.829 107 G HN 0.552 nan 8.290 nan 0.000 0.599 108 E N -0.232 119.962 120.200 -0.009 0.000 2.085 108 E HA -0.148 4.203 4.350 0.001 0.000 0.194 108 E C 2.718 179.329 176.600 0.018 0.000 0.994 108 E CA 1.897 58.298 56.400 0.002 0.000 0.801 108 E CB -0.089 29.607 29.700 -0.005 0.000 0.743 108 E HN 0.587 nan 8.360 nan 0.000 0.453 109 T N -0.331 114.231 114.554 0.015 0.000 2.614 109 T HA -0.153 4.197 4.350 0.001 0.000 0.263 109 T C 1.826 176.555 174.700 0.049 0.000 1.055 109 T CA 1.458 63.573 62.100 0.024 0.000 1.162 109 T CB -0.710 68.166 68.868 0.012 0.000 0.863 109 T HN 0.407 nan 8.240 nan 0.000 0.414 110 G N 0.733 109.565 108.800 0.054 0.000 2.469 110 G HA2 -0.192 3.769 3.960 0.001 0.000 0.220 110 G HA3 -0.192 3.769 3.960 0.001 0.000 0.220 110 G C 1.666 176.677 174.900 0.185 0.000 1.136 110 G CA 1.168 46.328 45.100 0.101 0.000 0.759 110 G HN 0.472 nan 8.290 nan 0.000 0.562 111 V N 1.379 121.353 119.914 0.101 0.000 2.548 111 V HA -0.047 4.074 4.120 0.001 0.000 0.249 111 V C 3.257 179.465 176.094 0.191 0.000 1.055 111 V CA 1.566 63.926 62.300 0.100 0.000 1.065 111 V CB -0.743 31.066 31.823 -0.023 0.000 0.681 111 V HN 0.481 nan 8.190 nan 0.000 0.462 112 A N 1.157 124.047 122.820 0.117 0.000 1.917 112 A HA -0.177 4.144 4.320 0.001 0.000 0.219 112 A C 2.331 179.974 177.584 0.098 0.000 1.182 112 A CA 1.998 54.088 52.037 0.089 0.000 0.633 112 A CB -1.231 17.798 19.000 0.048 0.000 0.819 112 A HN 0.568 nan 8.150 nan 0.000 0.448 113 G N -2.279 106.571 108.800 0.083 0.000 2.653 113 G HA2 0.019 3.979 3.960 0.001 0.000 0.212 113 G HA3 0.019 3.979 3.960 0.001 0.000 0.212 113 G C 0.574 175.363 174.900 -0.184 0.000 1.138 113 G CA 0.319 45.386 45.100 -0.055 0.000 0.782 113 G HN 0.426 nan 8.290 nan 0.000 0.535 114 F N 1.178 121.110 119.950 -0.030 0.000 2.798 114 F HA 0.196 4.723 4.527 -0.000 0.000 0.291 114 F C 2.165 177.947 175.800 -0.030 0.000 1.174 114 F CA -0.171 57.809 58.000 -0.033 0.000 1.392 114 F CB -0.154 38.807 39.000 -0.064 0.000 0.966 114 F HN -0.043 nan 8.300 nan 0.000 0.509 115 T N -0.218 114.379 114.554 0.071 0.000 2.620 115 T HA -0.277 4.074 4.350 0.001 0.000 0.267 115 T C 1.926 176.645 174.700 0.031 0.000 1.044 115 T CA 2.020 64.147 62.100 0.044 0.000 1.161 115 T CB -0.179 68.695 68.868 0.010 0.000 0.862 115 T HN 0.318 nan 8.240 nan 0.000 0.438 116 N N 1.346 120.051 118.700 0.009 0.000 2.142 116 N HA -0.051 4.690 4.740 0.001 0.000 0.186 116 N C 2.211 177.729 175.510 0.013 0.000 1.023 116 N CA 1.413 54.463 53.050 0.001 0.000 0.852 116 N CB -0.652 37.825 38.487 -0.018 0.000 0.998 116 N HN 0.442 nan 8.380 nan 0.000 0.424 117 S N 2.193 117.923 115.700 0.050 0.000 2.343 117 S HA -0.001 4.470 4.470 0.001 0.000 0.219 117 S C 2.182 176.777 174.600 -0.008 0.000 1.033 117 S CA 0.610 58.830 58.200 0.034 0.000 1.014 117 S CB -0.749 62.498 63.200 0.079 0.000 0.915 117 S HN 0.189 nan 8.310 nan 0.000 0.435 118 L N 1.688 122.922 121.223 0.019 0.000 2.089 118 L HA -0.220 4.121 4.340 0.001 0.000 0.213 118 L C 2.972 179.852 176.870 0.018 0.000 1.079 118 L CA 1.771 56.621 54.840 0.016 0.000 0.758 118 L CB -0.583 41.517 42.059 0.068 0.000 0.891 118 L HN 0.423 nan 8.230 nan 0.000 0.433 119 R N 0.376 120.882 120.500 0.009 0.000 2.090 119 R HA -0.152 4.188 4.340 0.001 0.000 0.228 119 R C 2.208 178.485 176.300 -0.038 0.000 1.110 119 R CA 1.225 57.322 56.100 -0.005 0.000 0.973 119 R CB -0.176 30.120 30.300 -0.006 0.000 0.869 119 R HN 0.299 nan 8.270 nan 0.000 0.440 120 M N 0.649 120.219 119.600 -0.051 0.000 2.117 120 M HA -0.092 4.388 4.480 0.001 0.000 0.262 120 M C 2.505 178.717 176.300 -0.147 0.000 1.065 120 M CA 2.008 57.251 55.300 -0.095 0.000 1.114 120 M CB -0.250 32.304 32.600 -0.077 0.000 1.361 120 M HN 0.332 nan 8.290 nan 0.000 0.408 121 A N -0.610 122.163 122.820 -0.078 0.000 2.015 121 A HA -0.199 4.122 4.320 0.001 0.000 0.219 121 A C 1.995 179.587 177.584 0.013 0.000 1.163 121 A CA 1.508 53.549 52.037 0.006 0.000 0.646 121 A CB -0.628 18.427 19.000 0.091 0.000 0.806 121 A HN 0.558 nan 8.150 nan 0.000 0.448 122 Q N -0.670 119.130 119.800 -0.001 0.000 2.083 122 Q HA -0.148 4.192 4.340 0.001 0.000 0.198 122 Q C 1.906 177.862 176.000 -0.073 0.000 0.969 122 Q CA 1.341 57.152 55.803 0.014 0.000 0.838 122 Q CB -0.087 28.663 28.738 0.019 0.000 0.900 122 Q HN 0.777 nan 8.270 nan 0.000 0.436 123 Q N 0.242 119.960 119.800 -0.137 0.000 2.541 123 Q HA -0.084 4.257 4.340 0.001 0.000 0.215 123 Q C -0.345 175.445 176.000 -0.350 0.000 0.977 123 Q CA 0.552 56.240 55.803 -0.191 0.000 0.934 123 Q CB 0.212 28.854 28.738 -0.161 0.000 0.988 123 Q HN 0.212 nan 8.270 nan 0.000 0.521 124 K N -0.783 119.233 120.400 -0.640 0.000 3.281 124 K HA -0.213 4.108 4.320 0.001 0.000 0.295 124 K C -0.505 175.154 176.600 -1.569 0.000 1.233 124 K CA 0.832 56.278 56.287 -1.400 0.000 0.866 124 K CB -1.651 30.451 32.500 -0.663 0.000 1.265 124 K HN 0.306 nan 8.250 nan 0.000 0.482 125 R N 0.523 120.486 120.500 -0.896 0.000 4.680 125 R HA 0.090 4.431 4.340 0.001 0.000 0.222 125 R C 0.856 176.976 176.300 -0.301 0.000 1.803 125 R CA -0.195 55.612 56.100 -0.488 0.000 1.560 125 R CB -0.603 29.538 30.300 -0.264 0.000 1.412 125 R HN 0.281 nan 8.270 nan 0.000 0.815 126 W N 0.522 121.826 121.300 0.008 0.000 2.235 126 W HA -0.344 4.317 4.660 0.002 0.000 0.330 126 W C 1.059 177.581 176.519 0.005 0.000 1.329 126 W CA 1.384 58.739 57.345 0.016 0.000 1.337 126 W CB -0.399 29.081 29.460 0.033 0.000 1.115 126 W HN 0.339 nan 8.180 nan 0.000 0.491 127 D N -0.321 120.168 120.400 0.149 0.000 2.097 127 D HA -0.155 4.486 4.640 0.001 0.000 0.195 127 D C 1.807 178.135 176.300 0.046 0.000 0.989 127 D CA 1.850 55.904 54.000 0.090 0.000 0.827 127 D CB -0.458 40.384 40.800 0.070 0.000 0.966 127 D HN 0.190 nan 8.370 nan 0.000 0.456 128 E N 0.308 120.513 120.200 0.008 0.000 2.047 128 E HA -0.041 4.309 4.350 0.001 0.000 0.191 128 E C 2.054 178.651 176.600 -0.004 0.000 0.987 128 E CA 1.090 57.484 56.400 -0.010 0.000 0.799 128 E CB -0.201 29.477 29.700 -0.036 0.000 0.752 128 E HN 0.244 nan 8.360 nan 0.000 0.449 129 A N 0.922 123.739 122.820 -0.005 0.000 1.933 129 A HA -0.114 4.206 4.320 0.001 0.000 0.218 129 A C 2.325 179.918 177.584 0.015 0.000 1.175 129 A CA 1.749 53.782 52.037 -0.006 0.000 0.628 129 A CB -0.738 18.244 19.000 -0.028 0.000 0.814 129 A HN 0.293 nan 8.150 nan 0.000 0.444 130 A N -0.768 122.078 122.820 0.043 0.000 1.898 130 A HA 0.025 4.346 4.320 0.001 0.000 0.216 130 A C 2.206 179.802 177.584 0.020 0.000 1.181 130 A CA 1.673 53.742 52.037 0.053 0.000 0.620 130 A CB -0.822 18.230 19.000 0.088 0.000 0.819 130 A HN 0.365 nan 8.150 nan 0.000 0.442 131 V N 1.258 121.174 119.914 0.003 0.000 2.515 131 V HA -0.216 3.904 4.120 0.001 0.000 0.250 131 V C 2.492 178.566 176.094 -0.033 0.000 1.058 131 V CA 1.969 64.249 62.300 -0.033 0.000 1.064 131 V CB -0.848 30.959 31.823 -0.027 0.000 0.675 131 V HN 0.760 nan 8.190 nan 0.000 0.461 132 N N 0.884 119.584 118.700 -0.001 0.000 2.120 132 N HA -0.161 4.579 4.740 0.001 0.000 0.188 132 N C 1.823 177.378 175.510 0.075 0.000 1.024 132 N CA 1.697 54.756 53.050 0.016 0.000 0.852 132 N CB 0.011 38.508 38.487 0.017 0.000 1.003 132 N HN 0.441 nan 8.380 nan 0.000 0.424 133 A N 0.657 123.566 122.820 0.148 0.000 2.067 133 A HA 0.110 4.431 4.320 0.001 0.000 0.219 133 A C 2.314 180.095 177.584 0.330 0.000 1.158 133 A CA 1.445 53.706 52.037 0.374 0.000 0.661 133 A CB -0.633 18.592 19.000 0.376 0.000 0.801 133 A HN 0.466 nan 8.150 nan 0.000 0.452 134 A N -0.073 122.749 122.820 0.004 0.000 2.015 134 A HA -0.044 4.277 4.320 0.001 0.000 0.219 134 A C 1.291 178.706 177.584 -0.283 0.000 1.163 134 A CA 1.088 52.880 52.037 -0.408 0.000 0.646 134 A CB -0.260 18.350 19.000 -0.651 0.000 0.806 134 A HN 0.468 nan 8.150 nan 0.000 0.448 135 K N 1.658 122.015 120.400 -0.073 0.000 2.307 135 K HA 0.289 4.610 4.320 0.001 0.000 0.240 135 K C -0.582 176.053 176.600 0.059 0.000 1.214 135 K CA 0.278 56.554 56.287 -0.019 0.000 1.149 135 K CB 0.062 32.544 32.500 -0.029 0.000 1.668 135 K HN 0.454 nan 8.250 nan 0.000 0.314 136 S N -0.981 114.814 115.700 0.159 0.000 2.550 136 S HA 0.303 4.773 4.470 0.001 0.000 0.270 136 S C 0.552 175.315 174.600 0.271 0.000 1.145 136 S CA -1.214 57.115 58.200 0.215 0.000 0.852 136 S CB 1.896 65.352 63.200 0.427 0.000 1.119 136 S HN 0.497 nan 8.310 nan 0.000 0.465 137 R N -0.107 120.523 120.500 0.218 0.000 2.105 137 R HA -0.138 4.202 4.340 0.001 0.000 0.239 137 R C 1.784 178.267 176.300 0.304 0.000 1.135 137 R CA 2.074 58.299 56.100 0.209 0.000 0.967 137 R CB -0.437 29.962 30.300 0.165 0.000 0.861 137 R HN 0.806 nan 8.270 nan 0.000 0.442 138 W N 0.696 122.128 121.300 0.220 0.000 2.315 138 W HA -0.311 4.350 4.660 0.002 0.000 0.323 138 W C 1.913 178.566 176.519 0.224 0.000 1.233 138 W CA 1.895 59.387 57.345 0.244 0.000 1.267 138 W CB -1.134 28.561 29.460 0.391 0.000 1.160 138 W HN 0.194 nan 8.180 nan 0.000 0.474 139 Y N 1.658 121.955 120.300 -0.005 0.000 2.224 139 Y HA -0.236 4.314 4.550 0.001 0.000 0.289 139 Y C 2.139 177.945 175.900 -0.156 0.000 1.146 139 Y CA 2.708 60.614 58.100 -0.323 0.000 1.182 139 Y CB -0.954 37.410 38.460 -0.159 0.000 0.983 139 Y HN 0.048 nan 8.280 nan 0.000 0.524 140 N N -0.510 118.256 118.700 0.111 0.000 2.244 140 N HA -0.174 4.567 4.740 0.001 0.000 0.183 140 N C 1.668 177.135 175.510 -0.071 0.000 1.016 140 N CA 1.302 54.364 53.050 0.021 0.000 0.866 140 N CB -0.065 38.492 38.487 0.117 0.000 0.980 140 N HN 0.373 nan 8.380 nan 0.000 0.430 141 Q N -0.481 119.300 119.800 -0.031 0.000 2.096 141 Q HA 0.035 4.376 4.340 0.001 0.000 0.197 141 Q C 0.500 176.445 176.000 -0.091 0.000 0.964 141 Q CA 1.116 56.901 55.803 -0.031 0.000 0.838 141 Q CB -0.033 28.730 28.738 0.042 0.000 0.906 141 Q HN 0.435 nan 8.270 nan 0.000 0.444 142 T N -1.857 112.594 114.554 -0.170 0.000 3.410 142 T HA 0.287 4.637 4.350 0.001 0.000 0.328 142 T C -2.266 172.205 174.700 -0.382 0.000 1.567 142 T CA -1.549 60.436 62.100 -0.192 0.000 1.626 142 T CB 1.439 70.263 68.868 -0.073 0.000 0.939 142 T HN -0.088 nan 8.240 nan 0.000 0.656 143 P HA -0.082 nan 4.420 nan 0.000 0.216 143 P C 1.118 178.130 177.300 -0.480 0.000 1.153 143 P CA 1.027 63.687 63.100 -0.735 0.000 0.848 143 P CB 0.243 31.536 31.700 -0.679 0.000 0.787 144 N N -0.120 118.408 118.700 -0.287 0.000 2.120 144 N HA -0.128 4.612 4.740 0.001 0.000 0.188 144 N C 2.026 177.433 175.510 -0.173 0.000 1.024 144 N CA 0.893 53.827 53.050 -0.194 0.000 0.852 144 N CB -0.842 37.565 38.487 -0.133 0.000 1.003 144 N HN 0.135 nan 8.380 nan 0.000 0.424 145 R N 0.832 121.241 120.500 -0.152 0.000 2.070 145 R HA -0.019 4.322 4.340 0.001 0.000 0.233 145 R C 1.963 178.205 176.300 -0.097 0.000 1.137 145 R CA 1.389 57.449 56.100 -0.067 0.000 0.945 145 R CB -0.373 29.944 30.300 0.028 0.000 0.845 145 R HN 0.193 nan 8.270 nan 0.000 0.430 146 A N 1.537 124.152 122.820 -0.342 0.000 1.917 146 A HA -0.234 4.086 4.320 0.001 0.000 0.219 146 A C 2.040 179.476 177.584 -0.247 0.000 1.182 146 A CA 1.946 53.578 52.037 -0.675 0.000 0.633 146 A CB -0.382 17.846 19.000 -1.288 0.000 0.819 146 A HN 0.389 nan 8.150 nan 0.000 0.448 147 K N -0.716 119.594 120.400 -0.152 0.000 2.057 147 K HA -0.120 4.201 4.320 0.001 0.000 0.207 147 K C 2.267 178.865 176.600 -0.004 0.000 1.049 147 K CA 1.432 57.713 56.287 -0.010 0.000 0.931 147 K CB -0.216 32.276 32.500 -0.014 0.000 0.714 147 K HN 0.425 nan 8.250 nan 0.000 0.440 148 R N 0.621 121.083 120.500 -0.063 0.000 2.096 148 R HA -0.082 4.259 4.340 0.001 0.000 0.235 148 R C 2.327 178.702 176.300 0.126 0.000 1.127 148 R CA 1.177 57.211 56.100 -0.111 0.000 0.968 148 R CB -0.439 29.607 30.300 -0.425 0.000 0.861 148 R HN 0.022 nan 8.270 nan 0.000 0.440 149 V N 1.417 121.475 119.914 0.240 0.000 2.358 149 V HA -0.198 3.923 4.120 0.001 0.000 0.246 149 V C 2.266 178.599 176.094 0.399 0.000 1.047 149 V CA 1.584 64.118 62.300 0.391 0.000 1.035 149 V CB -0.357 31.788 31.823 0.536 0.000 0.658 149 V HN 0.260 nan 8.190 nan 0.000 0.452 150 I N 0.058 120.839 120.570 0.350 0.000 2.315 150 I HA -0.214 3.956 4.170 0.001 0.000 0.248 150 I C 2.516 178.778 176.117 0.240 0.000 1.117 150 I CA 1.645 63.140 61.300 0.325 0.000 1.404 150 I CB -0.677 37.454 38.000 0.219 0.000 1.071 150 I HN 0.310 nan 8.210 nan 0.000 0.419 151 T N 0.158 114.808 114.554 0.159 0.000 2.746 151 T HA -0.155 4.196 4.350 0.001 0.000 0.267 151 T C 1.918 176.664 174.700 0.077 0.000 1.039 151 T CA 2.000 64.160 62.100 0.100 0.000 1.142 151 T CB -0.290 68.612 68.868 0.057 0.000 0.866 151 T HN 0.373 nan 8.240 nan 0.000 0.444 152 T N 1.520 116.138 114.554 0.105 0.000 2.777 152 T HA -0.012 4.339 4.350 0.001 0.000 0.266 152 T C 1.549 176.171 174.700 -0.130 0.000 1.040 152 T CA 0.779 62.865 62.100 -0.024 0.000 1.141 152 T CB -0.435 68.462 68.868 0.047 0.000 0.868 152 T HN 0.217 nan 8.240 nan 0.000 0.444 153 F N 1.648 121.545 119.950 -0.089 0.000 2.146 153 F HA 0.066 4.593 4.527 0.000 0.000 0.298 153 F C 2.543 178.212 175.800 -0.218 0.000 1.096 153 F CA 0.854 58.775 58.000 -0.132 0.000 1.275 153 F CB -0.255 38.759 39.000 0.023 0.000 1.008 153 F HN -0.052 nan 8.300 nan 0.000 0.480 154 R N -0.410 120.203 120.500 0.188 0.000 2.057 154 R HA -0.128 4.213 4.340 0.001 0.000 0.229 154 R C 2.370 178.552 176.300 -0.196 0.000 1.136 154 R CA 2.081 58.248 56.100 0.112 0.000 0.952 154 R CB -0.576 29.816 30.300 0.154 0.000 0.848 154 R HN 0.393 nan 8.270 nan 0.000 0.430 155 T N -3.391 111.066 114.554 -0.162 0.000 2.896 155 T HA 0.086 4.437 4.350 0.001 0.000 0.263 155 T C 1.490 175.974 174.700 -0.361 0.000 1.050 155 T CA 0.988 62.959 62.100 -0.217 0.000 1.140 155 T CB -0.130 68.674 68.868 -0.108 0.000 0.877 155 T HN 0.472 nan 8.240 nan 0.000 0.457 156 G N 1.403 109.947 108.800 -0.427 0.000 2.143 156 G HA2 -0.202 3.759 3.960 0.001 0.000 0.249 156 G HA3 -0.202 3.759 3.960 0.001 0.000 0.249 156 G C 0.264 174.905 174.900 -0.433 0.000 0.981 156 G CA 0.784 45.591 45.100 -0.489 0.000 0.665 156 G HN 1.274 nan 8.290 nan 0.000 0.528 157 T N -4.220 110.122 114.554 -0.354 0.000 2.926 157 T HA 0.596 4.947 4.350 0.001 0.000 0.289 157 T C 0.396 174.934 174.700 -0.270 0.000 1.054 157 T CA -0.507 61.425 62.100 -0.280 0.000 1.015 157 T CB 1.530 70.341 68.868 -0.094 0.000 1.167 157 T HN 0.309 nan 8.240 nan 0.000 0.526 158 W N 0.234 121.544 121.300 0.016 0.000 3.325 158 W HA 0.236 4.897 4.660 0.002 0.000 0.370 158 W C 0.907 177.498 176.519 0.121 0.000 1.169 158 W CA -0.642 56.753 57.345 0.084 0.000 1.874 158 W CB 0.156 29.640 29.460 0.040 0.000 1.076 158 W HN 0.746 nan 8.180 nan 0.000 0.684 159 D N 1.005 121.543 120.400 0.231 0.000 2.170 159 D HA -0.263 4.377 4.640 0.001 0.000 0.193 159 D C 2.177 178.551 176.300 0.123 0.000 1.004 159 D CA 1.926 56.014 54.000 0.148 0.000 0.860 159 D CB -0.615 40.229 40.800 0.074 0.000 0.931 159 D HN 0.232 nan 8.370 nan 0.000 0.448 160 A N -0.553 122.334 122.820 0.113 0.000 2.168 160 A HA -0.123 4.198 4.320 0.001 0.000 0.215 160 A C 1.226 178.699 177.584 -0.183 0.000 1.152 160 A CA 0.668 52.668 52.037 -0.061 0.000 0.716 160 A CB -0.523 18.393 19.000 -0.139 0.000 0.794 160 A HN 0.281 nan 8.150 nan 0.000 0.465 161 Y N 0.039 120.414 120.300 0.125 0.000 2.555 161 Y HA 0.235 4.785 4.550 0.001 0.000 0.259 161 Y C 0.785 176.714 175.900 0.048 0.000 1.179 161 Y CA -0.127 58.029 58.100 0.093 0.000 1.230 161 Y CB 0.262 38.797 38.460 0.126 0.000 1.146 161 Y HN 0.168 nan 8.280 nan 0.000 0.526 162 K N 0.000 120.481 120.400 0.135 0.000 2.780 162 K HA 0.000 4.321 4.320 0.001 0.000 0.191 162 K CA 0.000 56.336 56.287 0.082 0.000 0.838 162 K CB 0.000 32.550 32.500 0.084 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543