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 2otz_1_X DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.724 176.300 -0.960 0.000 1.140 1 M CA 0.000 54.805 55.300 -0.826 0.000 0.988 1 M CB 0.000 31.847 32.600 -1.255 0.000 1.302 2 N N 2.371 120.585 118.700 -0.810 0.000 3.243 2 N HA 0.507 5.250 4.740 0.005 0.000 0.280 2 N C -0.046 175.272 175.510 -0.320 0.000 1.545 2 N CA -0.747 52.045 53.050 -0.429 0.000 0.854 2 N CB 0.260 38.686 38.487 -0.102 0.000 1.612 2 N HN 0.529 nan 8.380 nan 0.000 0.577 3 I N -0.411 120.118 120.570 -0.067 0.000 2.264 3 I HA -0.002 4.171 4.170 0.005 0.000 0.248 3 I C 1.119 177.106 176.117 -0.215 0.000 1.111 3 I CA 1.443 62.664 61.300 -0.132 0.000 1.382 3 I CB -0.480 37.414 38.000 -0.177 0.000 1.060 3 I HN 0.594 nan 8.210 nan 0.000 0.418 4 F N 0.921 120.803 119.950 -0.113 0.000 2.146 4 F HA -0.142 4.388 4.527 0.005 0.000 0.298 4 F C 2.507 178.364 175.800 0.095 0.000 1.096 4 F CA 1.760 59.759 58.000 -0.002 0.000 1.275 4 F CB -0.636 38.342 39.000 -0.038 0.000 1.008 4 F HN 0.104 nan 8.300 nan 0.000 0.480 5 E N -0.231 120.027 120.200 0.097 0.000 2.150 5 E HA -0.233 4.120 4.350 0.005 0.000 0.193 5 E C 2.200 178.725 176.600 -0.124 0.000 0.985 5 E CA 1.090 57.467 56.400 -0.037 0.000 0.814 5 E CB -0.244 29.363 29.700 -0.155 0.000 0.752 5 E HN 0.429 nan 8.360 nan 0.000 0.466 6 M N 0.668 120.114 119.600 -0.257 0.000 2.077 6 M HA -0.162 4.321 4.480 0.005 0.000 0.261 6 M C 2.111 178.311 176.300 -0.167 0.000 1.070 6 M CA 1.487 56.548 55.300 -0.398 0.000 1.125 6 M CB 0.029 32.344 32.600 -0.475 0.000 1.339 6 M HN 0.122 nan 8.290 nan 0.000 0.409 7 L N -0.262 120.901 121.223 -0.100 0.000 2.141 7 L HA -0.177 4.166 4.340 0.005 0.000 0.209 7 L C 2.595 179.392 176.870 -0.123 0.000 1.094 7 L CA 0.788 55.569 54.840 -0.098 0.000 0.763 7 L CB -0.554 41.395 42.059 -0.184 0.000 0.908 7 L HN 0.318 nan 8.230 nan 0.000 0.437 8 R N 0.906 121.349 120.500 -0.094 0.000 2.096 8 R HA -0.142 4.201 4.340 0.005 0.000 0.235 8 R C 1.970 178.220 176.300 -0.083 0.000 1.127 8 R CA 1.676 57.663 56.100 -0.188 0.000 0.968 8 R CB -0.551 29.689 30.300 -0.099 0.000 0.861 8 R HN 0.276 nan 8.270 nan 0.000 0.440 9 I N 0.400 120.967 120.570 -0.005 0.000 2.202 9 I HA -0.237 3.936 4.170 0.005 0.000 0.242 9 I C 1.475 177.640 176.117 0.081 0.000 1.091 9 I CA 1.612 62.950 61.300 0.063 0.000 1.368 9 I CB -0.304 37.803 38.000 0.178 0.000 1.058 9 I HN 0.166 nan 8.210 nan 0.000 0.410 10 D N 0.366 120.838 120.400 0.120 0.000 2.183 10 D HA -0.126 4.517 4.640 0.005 0.000 0.203 10 D C 2.061 178.414 176.300 0.088 0.000 0.969 10 D CA 1.044 55.124 54.000 0.133 0.000 0.842 10 D CB -0.075 40.841 40.800 0.192 0.000 0.957 10 D HN 0.343 nan 8.370 nan 0.000 0.484 11 E N 0.007 120.229 120.200 0.037 0.000 2.307 11 E HA 0.217 4.570 4.350 0.005 0.000 0.195 11 E C 1.384 177.996 176.600 0.021 0.000 0.975 11 E CA 0.487 56.927 56.400 0.065 0.000 0.878 11 E CB 0.689 30.425 29.700 0.060 0.000 0.845 11 E HN 0.194 nan 8.360 nan 0.000 0.488 12 G N 1.498 110.270 108.800 -0.047 0.000 2.741 12 G HA2 -0.212 3.751 3.960 0.005 0.000 0.222 12 G HA3 -0.212 3.751 3.960 0.005 0.000 0.222 12 G C -0.994 173.841 174.900 -0.109 0.000 1.364 12 G CA -0.139 44.913 45.100 -0.080 0.000 0.866 12 G HN 0.183 nan 8.290 nan 0.000 0.555 13 L N -0.085 121.071 121.223 -0.112 0.000 2.482 13 L HA 0.856 5.199 4.340 0.005 0.000 0.269 13 L C -0.208 176.603 176.870 -0.099 0.000 0.967 13 L CA -0.618 54.169 54.840 -0.089 0.000 0.851 13 L CB 1.663 43.674 42.059 -0.080 0.000 1.242 13 L HN 0.799 nan 8.230 nan 0.000 0.404 14 R N 5.437 125.894 120.500 -0.071 0.000 2.538 14 R HA 0.482 4.825 4.340 0.005 0.000 0.292 14 R C 0.023 176.365 176.300 0.069 0.000 1.008 14 R CA -0.683 55.370 56.100 -0.079 0.000 0.896 14 R CB 1.905 31.998 30.300 -0.345 0.000 1.187 14 R HN 0.706 nan 8.270 nan 0.000 0.440 15 L N 0.855 122.108 121.223 0.050 0.000 2.592 15 L HA 0.114 4.457 4.340 0.005 0.000 0.227 15 L C 0.249 177.173 176.870 0.090 0.000 1.127 15 L CA 0.395 55.276 54.840 0.068 0.000 0.884 15 L CB 0.025 42.106 42.059 0.036 0.000 1.065 15 L HN 0.221 nan 8.230 nan 0.000 0.457 16 K N 0.134 120.605 120.400 0.119 0.000 2.267 16 K HA 0.515 4.838 4.320 0.005 0.000 0.246 16 K C -0.116 176.620 176.600 0.226 0.000 0.954 16 K CA -0.774 55.591 56.287 0.130 0.000 0.824 16 K CB 2.653 35.210 32.500 0.096 0.000 1.167 16 K HN -0.019 nan 8.250 nan 0.000 0.431 17 I N 3.335 124.005 120.570 0.168 0.000 2.741 17 I HA 0.069 4.242 4.170 0.005 0.000 0.288 17 I C 0.066 176.351 176.117 0.280 0.000 1.192 17 I CA 0.333 61.736 61.300 0.172 0.000 1.426 17 I CB -0.234 37.800 38.000 0.057 0.000 1.367 17 I HN 0.704 nan 8.210 nan 0.000 0.563 18 Y N 4.829 125.227 120.300 0.164 0.000 2.634 18 Y HA 0.658 5.211 4.550 0.006 0.000 0.340 18 Y C -0.970 175.031 175.900 0.169 0.000 1.058 18 Y CA -1.736 56.455 58.100 0.151 0.000 1.081 18 Y CB 0.826 39.341 38.460 0.091 0.000 1.295 18 Y HN 0.259 nan 8.280 nan 0.000 0.487 19 K N 2.220 122.707 120.400 0.145 0.000 2.183 19 K HA 0.204 4.527 4.320 0.005 0.000 0.274 19 K C -0.750 175.884 176.600 0.057 0.000 1.009 19 K CA -0.784 55.478 56.287 -0.041 0.000 0.888 19 K CB 0.894 33.328 32.500 -0.110 0.000 1.078 19 K HN 0.828 nan 8.250 nan 0.000 0.459 20 D N 0.649 121.022 120.400 -0.045 0.000 2.325 20 D HA -0.096 4.547 4.640 0.005 0.000 0.262 20 D C 1.189 177.508 176.300 0.032 0.000 1.263 20 D CA -0.123 53.921 54.000 0.073 0.000 1.020 20 D CB -0.121 40.714 40.800 0.057 0.000 1.117 20 D HN 0.564 nan 8.370 nan 0.000 0.545 21 T N -3.443 111.141 114.554 0.049 0.000 2.929 21 T HA -0.118 4.235 4.350 0.005 0.000 0.271 21 T C 1.079 175.732 174.700 -0.077 0.000 1.085 21 T CA 0.851 62.957 62.100 0.009 0.000 1.125 21 T CB -0.223 68.673 68.868 0.047 0.000 0.874 21 T HN 0.368 nan 8.240 nan 0.000 0.494 22 E N 0.833 120.933 120.200 -0.167 0.000 2.472 22 E HA 0.250 4.603 4.350 0.005 0.000 0.196 22 E C 1.595 177.826 176.600 -0.615 0.000 1.033 22 E CA 0.573 56.742 56.400 -0.386 0.000 0.886 22 E CB 0.231 29.642 29.700 -0.483 0.000 0.944 22 E HN 0.732 nan 8.360 nan 0.000 0.492 23 G N 1.210 109.758 108.800 -0.419 0.000 2.131 23 G HA2 -0.247 3.716 3.960 0.005 0.000 0.223 23 G HA3 -0.247 3.716 3.960 0.005 0.000 0.223 23 G C -0.396 174.273 174.900 -0.385 0.000 0.990 23 G CA -0.183 44.695 45.100 -0.370 0.000 0.671 23 G HN 0.104 nan 8.290 nan 0.000 0.521 24 Y N -0.044 120.145 120.300 -0.186 0.000 2.323 24 Y HA 0.620 5.172 4.550 0.003 0.000 0.331 24 Y C 0.771 176.530 175.900 -0.235 0.000 1.092 24 Y CA -2.165 55.804 58.100 -0.218 0.000 1.150 24 Y CB 0.440 38.830 38.460 -0.117 0.000 1.200 24 Y HN 0.175 nan 8.280 nan 0.000 0.472 25 Y N 1.702 122.044 120.300 0.070 0.000 2.721 25 Y HA 0.207 4.758 4.550 0.003 0.000 0.329 25 Y C 0.733 176.548 175.900 -0.141 0.000 1.211 25 Y CA 0.385 58.454 58.100 -0.052 0.000 1.512 25 Y CB 0.009 38.457 38.460 -0.019 0.000 1.249 25 Y HN 0.504 nan 8.280 nan 0.000 0.549 26 T N 4.521 118.982 114.554 -0.155 0.000 2.864 26 T HA 0.710 5.063 4.350 0.005 0.000 0.299 26 T C -1.235 173.240 174.700 -0.376 0.000 1.166 26 T CA -0.725 61.162 62.100 -0.355 0.000 1.007 26 T CB 2.081 70.571 68.868 -0.630 0.000 1.219 26 T HN 0.507 nan 8.240 nan 0.000 0.506 27 I N -0.218 120.322 120.570 -0.051 0.000 3.006 27 I HA 0.582 4.755 4.170 0.005 0.000 0.306 27 I C 0.625 176.942 176.117 0.332 0.000 1.250 27 I CA 0.332 61.761 61.300 0.215 0.000 0.996 27 I CB 1.655 39.758 38.000 0.171 0.000 1.261 27 I HN 0.921 nan 8.210 nan 0.000 0.442 28 G N 4.889 113.883 108.800 0.323 0.000 2.561 28 G HA2 -0.284 3.680 3.960 0.005 0.000 0.289 28 G HA3 -0.284 3.680 3.960 0.005 0.000 0.289 28 G C -0.048 174.965 174.900 0.189 0.000 1.169 28 G CA 0.364 45.586 45.100 0.203 0.000 0.980 28 G HN 0.743 nan 8.290 nan 0.000 0.550 29 I N 2.649 123.288 120.570 0.114 0.000 2.318 29 I HA 0.471 4.644 4.170 0.005 0.000 0.285 29 I C 1.440 177.698 176.117 0.234 0.000 1.127 29 I CA 0.669 61.942 61.300 -0.045 0.000 1.243 29 I CB 0.164 37.773 38.000 -0.652 0.000 1.498 29 I HN 1.750 nan 8.210 nan 0.000 0.535 30 G N 2.911 111.925 108.800 0.355 0.000 2.225 30 G HA2 -0.352 3.611 3.960 0.005 0.000 0.267 30 G HA3 -0.352 3.611 3.960 0.005 0.000 0.267 30 G C 0.203 175.312 174.900 0.349 0.000 1.024 30 G CA 0.145 45.508 45.100 0.438 0.000 0.784 30 G HN 0.788 nan 8.290 nan 0.000 0.507 31 H N -0.315 118.880 119.070 0.208 0.000 3.004 31 H HA 0.490 5.049 4.556 0.005 0.000 0.267 31 H C 0.749 176.080 175.328 0.004 0.000 1.165 31 H CA -0.854 55.249 56.048 0.092 0.000 1.450 31 H CB 0.256 30.092 29.762 0.123 0.000 1.488 31 H HN 0.325 nan 8.280 nan 0.000 0.478 32 L N 5.800 126.790 121.223 -0.388 0.000 2.513 32 L HA 0.004 4.347 4.340 0.005 0.000 0.272 32 L C 0.007 176.634 176.870 -0.404 0.000 1.187 32 L CA 0.556 55.210 54.840 -0.311 0.000 0.895 32 L CB 0.156 42.066 42.059 -0.249 0.000 1.147 32 L HN 0.863 nan 8.230 nan 0.000 0.483 33 L N 3.150 124.281 121.223 -0.154 0.000 2.145 33 L HA 0.208 4.551 4.340 0.005 0.000 0.201 33 L C 0.889 177.725 176.870 -0.057 0.000 1.075 33 L CA 0.816 55.625 54.840 -0.052 0.000 0.773 33 L CB -0.129 41.960 42.059 0.050 0.000 0.936 33 L HN 0.796 nan 8.230 nan 0.000 0.451 34 T N -2.012 112.515 114.554 -0.045 0.000 2.827 34 T HA 0.187 4.540 4.350 0.005 0.000 0.328 34 T C -0.500 174.111 174.700 -0.148 0.000 1.598 34 T CA -0.658 61.398 62.100 -0.073 0.000 1.043 34 T CB 1.475 70.342 68.868 -0.001 0.000 1.447 34 T HN -0.027 nan 8.240 nan 0.000 0.491 35 K N 0.989 121.209 120.400 -0.300 0.000 2.404 35 K HA 0.211 4.534 4.320 0.005 0.000 0.194 35 K C 0.754 177.241 176.600 -0.188 0.000 1.023 35 K CA -0.107 55.816 56.287 -0.606 0.000 1.094 35 K CB 0.410 32.413 32.500 -0.827 0.000 0.841 35 K HN 0.420 nan 8.250 nan 0.000 0.523 36 S N 2.317 117.994 115.700 -0.038 0.000 2.549 36 S HA 0.108 4.581 4.470 0.005 0.000 0.279 36 S C -1.620 173.074 174.600 0.158 0.000 1.321 36 S CA -1.412 56.820 58.200 0.054 0.000 1.054 36 S CB 0.720 63.951 63.200 0.052 0.000 0.899 36 S HN 0.040 nan 8.310 nan 0.000 0.497 37 P HA 0.059 nan 4.420 nan 0.000 0.242 37 P C -0.014 177.454 177.300 0.280 0.000 1.197 37 P CA 0.118 63.317 63.100 0.165 0.000 0.765 37 P CB -0.086 31.671 31.700 0.095 0.000 0.936 38 S N 0.451 116.295 115.700 0.239 0.000 2.452 38 S HA 0.213 4.686 4.470 0.005 0.000 0.284 38 S C 0.989 175.627 174.600 0.063 0.000 1.171 38 S CA -0.748 57.542 58.200 0.151 0.000 1.064 38 S CB 0.300 63.539 63.200 0.066 0.000 0.967 38 S HN -0.112 nan 8.310 nan 0.000 0.484 39 L N 6.037 127.207 121.223 -0.087 0.000 2.093 39 L HA 0.060 4.403 4.340 0.005 0.000 0.208 39 L C 1.859 178.551 176.870 -0.296 0.000 1.085 39 L CA 1.811 56.348 54.840 -0.506 0.000 0.755 39 L CB -0.825 41.014 42.059 -0.366 0.000 0.904 39 L HN 0.651 nan 8.230 nan 0.000 0.435 40 N N 0.217 118.837 118.700 -0.135 0.000 2.166 40 N HA -0.124 4.619 4.740 0.005 0.000 0.186 40 N C 1.837 177.304 175.510 -0.072 0.000 1.019 40 N CA 1.461 54.459 53.050 -0.086 0.000 0.856 40 N CB -0.371 38.089 38.487 -0.044 0.000 0.993 40 N HN 0.528 nan 8.380 nan 0.000 0.426 41 A N 0.758 123.545 122.820 -0.056 0.000 1.933 41 A HA 0.032 4.355 4.320 0.005 0.000 0.218 41 A C 2.338 179.897 177.584 -0.042 0.000 1.175 41 A CA 1.844 53.864 52.037 -0.030 0.000 0.628 41 A CB -0.712 18.289 19.000 0.003 0.000 0.814 41 A HN 0.313 nan 8.150 nan 0.000 0.444 42 A N -0.158 122.607 122.820 -0.092 0.000 1.898 42 A HA -0.119 4.204 4.320 0.005 0.000 0.216 42 A C 2.097 179.630 177.584 -0.084 0.000 1.181 42 A CA 1.683 53.663 52.037 -0.095 0.000 0.620 42 A CB -0.400 18.455 19.000 -0.243 0.000 0.819 42 A HN 0.524 nan 8.150 nan 0.000 0.442 43 K N -0.331 119.998 120.400 -0.118 0.000 2.097 43 K HA -0.112 4.211 4.320 0.005 0.000 0.206 43 K C 2.410 178.988 176.600 -0.036 0.000 1.049 43 K CA 1.330 57.573 56.287 -0.072 0.000 0.933 43 K CB -0.215 32.237 32.500 -0.080 0.000 0.717 43 K HN 0.446 nan 8.250 nan 0.000 0.442 44 S N 1.005 116.685 115.700 -0.034 0.000 2.356 44 S HA -0.158 4.315 4.470 0.005 0.000 0.223 44 S C 1.820 176.418 174.600 -0.004 0.000 1.032 44 S CA 1.223 59.413 58.200 -0.017 0.000 1.005 44 S CB -0.071 63.118 63.200 -0.017 0.000 0.867 44 S HN 0.200 nan 8.310 nan 0.000 0.449 45 E N 0.776 120.976 120.200 0.000 0.000 2.110 45 E HA -0.099 4.255 4.350 0.005 0.000 0.193 45 E C 2.065 178.692 176.600 0.045 0.000 0.988 45 E CA 0.759 57.173 56.400 0.023 0.000 0.804 45 E CB -0.590 29.125 29.700 0.025 0.000 0.745 45 E HN 0.460 nan 8.360 nan 0.000 0.458 46 L N 1.900 123.144 121.223 0.035 0.000 2.017 46 L HA -0.160 4.183 4.340 0.005 0.000 0.208 46 L C 1.509 178.388 176.870 0.015 0.000 1.073 46 L CA 1.916 56.778 54.840 0.037 0.000 0.745 46 L CB -0.559 41.515 42.059 0.025 0.000 0.894 46 L HN -0.094 nan 8.230 nan 0.000 0.432 47 D N -0.349 120.055 120.400 0.006 0.000 2.117 47 D HA -0.233 4.410 4.640 0.005 0.000 0.197 47 D C 2.132 178.434 176.300 0.003 0.000 0.987 47 D CA 1.418 55.419 54.000 0.001 0.000 0.829 47 D CB -0.093 40.705 40.800 -0.003 0.000 0.961 47 D HN 0.392 nan 8.370 nan 0.000 0.460 48 K N 0.612 121.017 120.400 0.008 0.000 2.026 48 K HA -0.101 4.222 4.320 0.005 0.000 0.208 48 K C 1.996 178.603 176.600 0.012 0.000 1.048 48 K CA 1.397 57.691 56.287 0.010 0.000 0.929 48 K CB -0.060 32.449 32.500 0.014 0.000 0.713 48 K HN 0.039 nan 8.250 nan 0.000 0.439 49 A N 0.996 123.827 122.820 0.018 0.000 1.930 49 A HA -0.089 4.234 4.320 0.005 0.000 0.217 49 A C 1.978 179.548 177.584 -0.023 0.000 1.175 49 A CA 1.215 53.253 52.037 0.002 0.000 0.627 49 A CB -0.341 18.657 19.000 -0.002 0.000 0.815 49 A HN 0.309 nan 8.150 nan 0.000 0.443 50 I N -1.514 119.044 120.570 -0.019 0.000 2.703 50 I HA 0.087 4.260 4.170 0.005 0.000 0.259 50 I C 1.806 177.918 176.117 -0.008 0.000 1.151 50 I CA 1.437 62.727 61.300 -0.018 0.000 1.470 50 I CB -1.464 36.528 38.000 -0.013 0.000 1.112 50 I HN 0.528 nan 8.210 nan 0.000 0.437 51 G N 2.728 111.526 108.800 -0.004 0.000 2.142 51 G HA2 -0.249 3.715 3.960 0.005 0.000 0.225 51 G HA3 -0.249 3.715 3.960 0.005 0.000 0.225 51 G C 0.291 175.190 174.900 -0.001 0.000 1.015 51 G CA 0.377 45.476 45.100 -0.002 0.000 0.716 51 G HN 0.619 nan 8.290 nan 0.000 0.508 52 R N -1.993 118.507 120.500 -0.001 0.000 2.712 52 R HA 0.500 4.843 4.340 0.005 0.000 0.272 52 R C -0.796 175.503 176.300 -0.001 0.000 1.032 52 R CA -0.849 55.250 56.100 -0.001 0.000 0.874 52 R CB 0.297 30.597 30.300 -0.001 0.000 1.256 52 R HN 0.066 nan 8.270 nan 0.000 0.468 53 N N 0.407 119.106 118.700 -0.002 0.000 2.402 53 N HA 0.012 4.755 4.740 0.005 0.000 0.259 53 N C 0.684 176.193 175.510 -0.002 0.000 1.167 53 N CA 0.167 53.215 53.050 -0.003 0.000 0.949 53 N CB 1.000 39.485 38.487 -0.003 0.000 1.212 53 N HN 0.685 nan 8.380 nan 0.000 0.493 54 T N 0.460 115.013 114.554 -0.001 0.000 3.035 54 T HA -0.009 4.344 4.350 0.005 0.000 0.259 54 T C 0.949 175.650 174.700 0.001 0.000 1.078 54 T CA 0.038 62.139 62.100 0.002 0.000 1.132 54 T CB -0.065 68.806 68.868 0.005 0.000 0.900 54 T HN 0.561 nan 8.240 nan 0.000 0.480 55 N N 1.306 120.003 118.700 -0.004 0.000 2.740 55 N HA -0.166 4.577 4.740 0.005 0.000 0.248 55 N C 0.935 176.441 175.510 -0.006 0.000 1.062 55 N CA 1.383 54.428 53.050 -0.008 0.000 0.704 55 N CB -1.657 36.828 38.487 -0.004 0.000 0.968 55 N HN 1.178 nan 8.380 nan 0.000 0.547 56 G N -2.784 106.013 108.800 -0.006 0.000 2.162 56 G HA2 -0.241 3.723 3.960 0.005 0.000 0.260 56 G HA3 -0.241 3.723 3.960 0.005 0.000 0.260 56 G C -0.126 174.790 174.900 0.026 0.000 0.976 56 G CA 0.442 45.542 45.100 0.001 0.000 0.655 56 G HN 0.955 nan 8.290 nan 0.000 0.533 57 V N 1.667 121.595 119.914 0.023 0.000 2.638 57 V HA 0.760 4.883 4.120 0.005 0.000 0.306 57 V C 0.411 176.521 176.094 0.027 0.000 1.052 57 V CA -0.434 61.885 62.300 0.031 0.000 0.885 57 V CB 1.785 33.623 31.823 0.024 0.000 0.999 57 V HN 0.722 nan 8.190 nan 0.000 0.424 58 I N 1.136 121.727 120.570 0.035 0.000 3.067 58 I HA 0.900 5.073 4.170 0.005 0.000 0.312 58 I C 0.368 176.501 176.117 0.026 0.000 1.073 58 I CA -0.624 60.693 61.300 0.028 0.000 1.016 58 I CB 2.487 40.505 38.000 0.030 0.000 1.227 58 I HN 0.642 nan 8.210 nan 0.000 0.456 59 T N -1.033 113.533 114.554 0.020 0.000 2.847 59 T HA 0.294 4.647 4.350 0.005 0.000 0.279 59 T C 0.763 175.476 174.700 0.022 0.000 0.984 59 T CA -0.467 61.643 62.100 0.018 0.000 0.988 59 T CB 1.639 70.514 68.868 0.012 0.000 1.040 59 T HN 0.885 nan 8.240 nan 0.000 0.528 60 K N 0.022 120.433 120.400 0.018 0.000 2.057 60 K HA -0.154 4.169 4.320 0.005 0.000 0.207 60 K C 1.487 178.104 176.600 0.028 0.000 1.049 60 K CA 1.693 57.992 56.287 0.020 0.000 0.931 60 K CB -0.319 32.187 32.500 0.010 0.000 0.714 60 K HN 0.596 nan 8.250 nan 0.000 0.440 61 D N 0.846 121.259 120.400 0.022 0.000 2.104 61 D HA -0.160 4.483 4.640 0.005 0.000 0.194 61 D C 1.708 178.027 176.300 0.032 0.000 0.994 61 D CA 1.317 55.331 54.000 0.024 0.000 0.830 61 D CB -0.108 40.700 40.800 0.013 0.000 0.959 61 D HN 0.356 nan 8.370 nan 0.000 0.452 62 E N 0.414 120.629 120.200 0.025 0.000 2.077 62 E HA -0.133 4.220 4.350 0.005 0.000 0.193 62 E C 2.090 178.710 176.600 0.034 0.000 0.989 62 E CA 1.024 57.437 56.400 0.021 0.000 0.800 62 E CB -0.075 29.633 29.700 0.012 0.000 0.746 62 E HN 0.211 nan 8.360 nan 0.000 0.452 63 A N 1.385 124.234 122.820 0.049 0.000 1.902 63 A HA -0.242 4.081 4.320 0.005 0.000 0.217 63 A C 1.910 179.577 177.584 0.139 0.000 1.181 63 A CA 1.512 53.595 52.037 0.076 0.000 0.623 63 A CB -0.373 18.666 19.000 0.065 0.000 0.818 63 A HN 0.163 nan 8.150 nan 0.000 0.443 64 E N -0.653 119.628 120.200 0.135 0.000 2.152 64 E HA -0.154 4.199 4.350 0.005 0.000 0.192 64 E C 2.036 178.762 176.600 0.209 0.000 0.983 64 E CA 1.096 57.626 56.400 0.217 0.000 0.818 64 E CB -0.074 29.711 29.700 0.141 0.000 0.758 64 E HN 0.668 nan 8.360 nan 0.000 0.467 65 K N 1.128 121.599 120.400 0.119 0.000 2.026 65 K HA -0.134 4.189 4.320 0.005 0.000 0.208 65 K C 2.087 178.749 176.600 0.103 0.000 1.048 65 K CA 0.937 57.275 56.287 0.085 0.000 0.929 65 K CB -0.020 32.503 32.500 0.039 0.000 0.713 65 K HN 0.067 nan 8.250 nan 0.000 0.439 66 L N 0.250 121.523 121.223 0.082 0.000 2.083 66 L HA -0.175 4.168 4.340 0.005 0.000 0.209 66 L C 2.463 179.484 176.870 0.253 0.000 1.083 66 L CA 0.928 55.795 54.840 0.045 0.000 0.752 66 L CB -0.527 41.428 42.059 -0.173 0.000 0.899 66 L HN 0.224 nan 8.230 nan 0.000 0.433 67 F N 1.261 121.310 119.950 0.164 0.000 2.075 67 F HA -0.235 4.295 4.527 0.005 0.000 0.297 67 F C 2.460 178.444 175.800 0.307 0.000 1.113 67 F CA 1.460 59.620 58.000 0.267 0.000 1.218 67 F CB -0.703 38.437 39.000 0.233 0.000 0.984 67 F HN 0.112 nan 8.300 nan 0.000 0.472 68 N N 0.300 119.130 118.700 0.216 0.000 2.037 68 N HA -0.270 4.473 4.740 0.005 0.000 0.196 68 N C 1.862 177.442 175.510 0.117 0.000 1.034 68 N CA 2.201 55.363 53.050 0.185 0.000 0.861 68 N CB -0.369 38.193 38.487 0.126 0.000 1.039 68 N HN 0.529 nan 8.380 nan 0.000 0.427 69 Q N 0.177 120.046 119.800 0.115 0.000 2.084 69 Q HA -0.133 4.210 4.340 0.005 0.000 0.202 69 Q C 1.334 177.392 176.000 0.097 0.000 0.978 69 Q CA 1.162 57.018 55.803 0.089 0.000 0.844 69 Q CB -0.020 28.763 28.738 0.076 0.000 0.898 69 Q HN 0.352 nan 8.270 nan 0.000 0.426 70 D N -0.045 120.455 120.400 0.167 0.000 2.097 70 D HA -0.116 4.527 4.640 0.005 0.000 0.197 70 D C 2.027 178.435 176.300 0.179 0.000 0.984 70 D CA 0.882 54.996 54.000 0.190 0.000 0.826 70 D CB -0.225 40.793 40.800 0.362 0.000 0.973 70 D HN 0.028 nan 8.370 nan 0.000 0.460 71 V N 1.256 121.222 119.914 0.087 0.000 2.255 71 V HA -0.252 3.871 4.120 0.005 0.000 0.247 71 V C 2.195 178.237 176.094 -0.086 0.000 1.051 71 V CA 1.958 64.174 62.300 -0.140 0.000 1.018 71 V CB -0.482 30.880 31.823 -0.768 0.000 0.641 71 V HN 0.106 nan 8.190 nan 0.000 0.445 72 D N 0.184 120.560 120.400 -0.040 0.000 2.104 72 D HA -0.170 4.474 4.640 0.005 0.000 0.194 72 D C 2.119 178.411 176.300 -0.013 0.000 0.994 72 D CA 1.755 55.752 54.000 -0.006 0.000 0.830 72 D CB -0.194 40.626 40.800 0.033 0.000 0.959 72 D HN 0.383 nan 8.370 nan 0.000 0.452 73 A N 0.357 123.177 122.820 -0.001 0.000 1.933 73 A HA 0.060 4.383 4.320 0.005 0.000 0.218 73 A C 2.355 179.918 177.584 -0.035 0.000 1.175 73 A CA 2.182 54.211 52.037 -0.014 0.000 0.628 73 A CB -0.866 18.130 19.000 -0.006 0.000 0.814 73 A HN 0.308 nan 8.150 nan 0.000 0.444 74 A N -0.387 122.421 122.820 -0.021 0.000 1.877 74 A HA -0.009 4.314 4.320 0.005 0.000 0.216 74 A C 2.233 179.767 177.584 -0.083 0.000 1.186 74 A CA 1.842 53.862 52.037 -0.028 0.000 0.620 74 A CB -1.023 18.014 19.000 0.061 0.000 0.822 74 A HN 0.402 nan 8.150 nan 0.000 0.443 75 V N 0.030 119.886 119.914 -0.098 0.000 2.255 75 V HA -0.278 3.845 4.120 0.005 0.000 0.247 75 V C 3.296 179.278 176.094 -0.187 0.000 1.051 75 V CA 2.741 64.933 62.300 -0.179 0.000 1.018 75 V CB -1.627 30.127 31.823 -0.114 0.000 0.641 75 V HN 0.725 nan 8.190 nan 0.000 0.445 76 R N 0.616 121.052 120.500 -0.106 0.000 2.120 76 R HA -0.092 4.251 4.340 0.005 0.000 0.234 76 R C 2.396 178.643 176.300 -0.088 0.000 1.123 76 R CA 1.991 58.041 56.100 -0.083 0.000 0.975 76 R CB -1.928 28.345 30.300 -0.045 0.000 0.866 76 R HN 0.631 nan 8.270 nan 0.000 0.446 77 G N 0.884 109.631 108.800 -0.088 0.000 2.404 77 G HA2 -0.148 3.815 3.960 0.005 0.000 0.215 77 G HA3 -0.148 3.815 3.960 0.005 0.000 0.215 77 G C 1.741 176.581 174.900 -0.100 0.000 1.174 77 G CA 0.962 46.014 45.100 -0.080 0.000 0.780 77 G HN 0.513 nan 8.290 nan 0.000 0.537 78 I N 0.586 121.064 120.570 -0.153 0.000 2.151 78 I HA -0.206 3.968 4.170 0.005 0.000 0.243 78 I C 2.633 178.645 176.117 -0.174 0.000 1.080 78 I CA 0.972 62.155 61.300 -0.196 0.000 1.339 78 I CB -0.216 37.555 38.000 -0.382 0.000 1.039 78 I HN 0.117 nan 8.210 nan 0.000 0.409 79 L N -0.169 120.937 121.223 -0.195 0.000 2.275 79 L HA -0.129 4.214 4.340 0.005 0.000 0.215 79 L C 2.253 179.089 176.870 -0.056 0.000 1.119 79 L CA 1.029 55.800 54.840 -0.114 0.000 0.790 79 L CB -0.442 41.556 42.059 -0.101 0.000 0.919 79 L HN 0.164 nan 8.230 nan 0.000 0.443 80 R N -0.612 119.854 120.500 -0.057 0.000 2.334 80 R HA 0.081 4.424 4.340 0.005 0.000 0.216 80 R C 0.492 176.775 176.300 -0.028 0.000 0.905 80 R CA -0.175 55.904 56.100 -0.035 0.000 1.064 80 R CB 0.099 30.379 30.300 -0.034 0.000 1.046 80 R HN 0.163 nan 8.270 nan 0.000 0.508 81 N N 0.482 119.162 118.700 -0.033 0.000 2.426 81 N HA 0.108 4.851 4.740 0.005 0.000 0.257 81 N C 0.412 175.918 175.510 -0.007 0.000 1.002 81 N CA 0.022 53.059 53.050 -0.021 0.000 0.942 81 N CB 1.725 40.197 38.487 -0.026 0.000 1.112 81 N HN 0.044 nan 8.380 nan 0.000 0.499 82 A N 4.612 127.431 122.820 -0.002 0.000 2.019 82 A HA -0.123 4.200 4.320 0.005 0.000 0.219 82 A C 1.894 179.486 177.584 0.013 0.000 1.164 82 A CA 1.346 53.386 52.037 0.006 0.000 0.644 82 A CB -0.028 18.974 19.000 0.004 0.000 0.805 82 A HN 0.756 nan 8.150 nan 0.000 0.449 83 K N -0.769 119.639 120.400 0.013 0.000 2.166 83 K HA 0.200 4.523 4.320 0.005 0.000 0.201 83 K C 1.693 178.310 176.600 0.030 0.000 1.052 83 K CA 0.770 57.069 56.287 0.020 0.000 0.969 83 K CB -0.134 32.378 32.500 0.020 0.000 0.761 83 K HN 0.444 nan 8.250 nan 0.000 0.459 84 L N 0.898 122.137 121.223 0.026 0.000 2.162 84 L HA -0.018 4.325 4.340 0.005 0.000 0.205 84 L C 2.534 179.449 176.870 0.076 0.000 1.086 84 L CA 0.680 55.545 54.840 0.042 0.000 0.778 84 L CB -0.331 41.735 42.059 0.012 0.000 0.928 84 L HN 0.112 nan 8.230 nan 0.000 0.446 85 K N 0.857 121.286 120.400 0.048 0.000 2.020 85 K HA -0.189 4.134 4.320 0.005 0.000 0.212 85 K C -0.454 176.221 176.600 0.125 0.000 1.050 85 K CA 1.953 58.286 56.287 0.076 0.000 0.929 85 K CB -0.878 31.643 32.500 0.036 0.000 0.714 85 K HN 0.183 nan 8.250 nan 0.000 0.443 86 P HA -0.116 nan 4.420 nan 0.000 0.217 86 P C 1.588 178.941 177.300 0.088 0.000 1.150 86 P CA 1.136 64.281 63.100 0.075 0.000 0.832 86 P CB -0.044 31.683 31.700 0.046 0.000 0.787 87 V N -0.825 119.147 119.914 0.097 0.000 2.307 87 V HA -0.246 3.877 4.120 0.005 0.000 0.245 87 V C 2.635 178.816 176.094 0.144 0.000 1.045 87 V CA 1.679 64.037 62.300 0.098 0.000 1.024 87 V CB -1.609 30.260 31.823 0.078 0.000 0.651 87 V HN -0.037 nan 8.190 nan 0.000 0.449 88 Y N 1.604 121.939 120.300 0.058 0.000 2.097 88 Y HA -0.293 4.260 4.550 0.005 0.000 0.282 88 Y C 2.421 178.358 175.900 0.063 0.000 1.152 88 Y CA 2.234 60.374 58.100 0.068 0.000 1.136 88 Y CB -0.378 38.111 38.460 0.047 0.000 0.975 88 Y HN 0.291 nan 8.280 nan 0.000 0.498 89 D N -0.734 119.775 120.400 0.181 0.000 2.182 89 D HA -0.169 4.474 4.640 0.005 0.000 0.201 89 D C 2.393 178.703 176.300 0.016 0.000 0.986 89 D CA 1.579 55.631 54.000 0.087 0.000 0.847 89 D CB -0.452 40.420 40.800 0.121 0.000 0.942 89 D HN 0.503 nan 8.370 nan 0.000 0.467 90 S N -0.560 115.161 115.700 0.035 0.000 2.489 90 S HA -0.015 4.458 4.470 0.005 0.000 0.228 90 S C 1.068 175.699 174.600 0.051 0.000 0.995 90 S CA -0.038 58.186 58.200 0.041 0.000 0.934 90 S CB -0.181 63.049 63.200 0.050 0.000 0.771 90 S HN 0.103 nan 8.310 nan 0.000 0.522 91 L N 2.936 124.163 121.223 0.006 0.000 2.439 91 L HA 0.341 4.684 4.340 0.005 0.000 0.261 91 L C 0.642 177.468 176.870 -0.074 0.000 1.153 91 L CA -0.869 53.977 54.840 0.010 0.000 0.808 91 L CB 0.426 42.467 42.059 -0.030 0.000 1.126 91 L HN 0.392 nan 8.230 nan 0.000 0.460 92 D N 1.050 121.410 120.400 -0.067 0.000 2.398 92 D HA 0.085 4.728 4.640 0.005 0.000 0.247 92 D C 0.751 176.954 176.300 -0.162 0.000 1.227 92 D CA -0.133 53.806 54.000 -0.103 0.000 0.980 92 D CB 1.300 42.035 40.800 -0.108 0.000 1.106 92 D HN 0.565 nan 8.370 nan 0.000 0.493 93 A N 0.600 123.345 122.820 -0.125 0.000 1.933 93 A HA -0.110 4.213 4.320 0.005 0.000 0.218 93 A C 2.364 179.867 177.584 -0.135 0.000 1.175 93 A CA 1.526 53.503 52.037 -0.100 0.000 0.628 93 A CB -0.866 18.124 19.000 -0.017 0.000 0.814 93 A HN 0.436 nan 8.150 nan 0.000 0.444 94 V N -0.096 119.676 119.914 -0.236 0.000 2.307 94 V HA -0.240 3.883 4.120 0.005 0.000 0.245 94 V C 2.586 178.345 176.094 -0.558 0.000 1.045 94 V CA 2.176 64.170 62.300 -0.509 0.000 1.024 94 V CB -0.806 30.587 31.823 -0.718 0.000 0.651 94 V HN 0.522 nan 8.190 nan 0.000 0.449 95 R N -0.344 119.895 120.500 -0.434 0.000 2.148 95 R HA -0.058 4.285 4.340 0.005 0.000 0.227 95 R C 2.507 178.646 176.300 -0.267 0.000 1.103 95 R CA 0.949 56.815 56.100 -0.389 0.000 0.983 95 R CB -0.299 29.876 30.300 -0.209 0.000 0.874 95 R HN 0.467 nan 8.270 nan 0.000 0.451 96 R N 0.405 120.766 120.500 -0.231 0.000 2.096 96 R HA -0.097 4.246 4.340 0.005 0.000 0.235 96 R C 2.288 178.575 176.300 -0.021 0.000 1.127 96 R CA 1.444 57.417 56.100 -0.212 0.000 0.968 96 R CB -0.297 29.731 30.300 -0.454 0.000 0.861 96 R HN 0.196 nan 8.270 nan 0.000 0.440 97 A N 0.976 123.742 122.820 -0.090 0.000 1.933 97 A HA -0.093 4.230 4.320 0.005 0.000 0.218 97 A C 2.326 179.832 177.584 -0.129 0.000 1.175 97 A CA 1.586 53.607 52.037 -0.028 0.000 0.628 97 A CB -0.547 18.542 19.000 0.148 0.000 0.814 97 A HN 0.400 nan 8.150 nan 0.000 0.444 98 A N -0.122 122.475 122.820 -0.371 0.000 1.933 98 A HA 0.175 4.498 4.320 0.005 0.000 0.218 98 A C 2.472 179.845 177.584 -0.353 0.000 1.175 98 A CA 1.968 53.647 52.037 -0.597 0.000 0.628 98 A CB -0.910 17.226 19.000 -1.441 0.000 0.814 98 A HN 0.992 nan 8.150 nan 0.000 0.444 99 A N 0.125 122.894 122.820 -0.085 0.000 1.877 99 A HA -0.083 4.240 4.320 0.005 0.000 0.216 99 A C 2.095 179.762 177.584 0.138 0.000 1.186 99 A CA 1.546 53.744 52.037 0.268 0.000 0.620 99 A CB -0.636 18.617 19.000 0.421 0.000 0.822 99 A HN 0.490 nan 8.150 nan 0.000 0.443 100 I N 0.063 120.703 120.570 0.117 0.000 2.226 100 I HA -0.279 3.894 4.170 0.005 0.000 0.245 100 I C 2.501 178.656 176.117 0.063 0.000 1.100 100 I CA 1.395 62.735 61.300 0.066 0.000 1.374 100 I CB -0.516 37.504 38.000 0.033 0.000 1.057 100 I HN 0.405 nan 8.210 nan 0.000 0.413 101 N N 1.297 120.012 118.700 0.024 0.000 2.036 101 N HA -0.226 4.517 4.740 0.005 0.000 0.195 101 N C 1.964 177.533 175.510 0.099 0.000 1.037 101 N CA 1.918 54.998 53.050 0.051 0.000 0.855 101 N CB -0.152 38.357 38.487 0.037 0.000 1.033 101 N HN 0.286 nan 8.380 nan 0.000 0.423 102 M N 0.025 119.629 119.600 0.006 0.000 2.065 102 M HA -0.168 4.315 4.480 0.005 0.000 0.259 102 M C 2.252 178.484 176.300 -0.114 0.000 1.069 102 M CA 1.316 56.513 55.300 -0.172 0.000 1.110 102 M CB -0.287 32.106 32.600 -0.345 0.000 1.328 102 M HN -0.028 nan 8.290 nan 0.000 0.405 103 V N -0.196 119.694 119.914 -0.040 0.000 2.343 103 V HA -0.285 3.838 4.120 0.005 0.000 0.247 103 V C 2.098 178.212 176.094 0.033 0.000 1.051 103 V CA 1.896 64.182 62.300 -0.023 0.000 1.036 103 V CB -0.819 30.993 31.823 -0.019 0.000 0.654 103 V HN 0.364 nan 8.190 nan 0.000 0.451 104 F N 0.519 120.448 119.950 -0.035 0.000 2.126 104 F HA -0.269 4.261 4.527 0.006 0.000 0.299 104 F C 2.587 178.403 175.800 0.028 0.000 1.096 104 F CA 2.460 60.464 58.000 0.006 0.000 1.255 104 F CB -0.145 38.877 39.000 0.036 0.000 0.997 104 F HN 0.139 nan 8.300 nan 0.000 0.479 105 Q N -0.154 119.802 119.800 0.261 0.000 2.096 105 Q HA -0.140 4.203 4.340 0.005 0.000 0.197 105 Q C 1.925 177.976 176.000 0.085 0.000 0.964 105 Q CA 1.715 57.644 55.803 0.210 0.000 0.838 105 Q CB 0.004 28.890 28.738 0.247 0.000 0.906 105 Q HN 0.626 nan 8.270 nan 0.000 0.444 106 M N -2.682 116.923 119.600 0.008 0.000 2.306 106 M HA 0.417 4.901 4.480 0.005 0.000 0.292 106 M C 0.437 176.728 176.300 -0.016 0.000 1.018 106 M CA 0.433 55.736 55.300 0.004 0.000 1.007 106 M CB 1.513 34.093 32.600 -0.033 0.000 1.510 106 M HN 0.082 nan 8.290 nan 0.000 0.537 107 G N 1.845 110.617 108.800 -0.046 0.000 2.758 107 G HA2 -0.219 3.744 3.960 0.005 0.000 0.686 107 G HA3 -0.219 3.744 3.960 0.005 0.000 0.686 107 G C -0.154 174.719 174.900 -0.044 0.000 1.389 107 G CA 0.101 45.169 45.100 -0.054 0.000 0.845 107 G HN 0.558 nan 8.290 nan 0.000 0.572 108 E N -0.735 119.439 120.200 -0.043 0.000 2.085 108 E HA -0.129 4.224 4.350 0.005 0.000 0.194 108 E C 2.644 179.238 176.600 -0.010 0.000 0.994 108 E CA 2.061 58.441 56.400 -0.033 0.000 0.801 108 E CB -0.102 29.576 29.700 -0.037 0.000 0.743 108 E HN 0.606 nan 8.360 nan 0.000 0.453 109 T N -0.524 114.027 114.554 -0.005 0.000 2.737 109 T HA -0.091 4.262 4.350 0.005 0.000 0.265 109 T C 1.732 176.460 174.700 0.046 0.000 1.038 109 T CA 1.045 63.153 62.100 0.014 0.000 1.144 109 T CB -0.601 68.270 68.868 0.006 0.000 0.866 109 T HN 0.386 nan 8.240 nan 0.000 0.434 110 G N 1.254 110.085 108.800 0.051 0.000 2.469 110 G HA2 -0.206 3.757 3.960 0.005 0.000 0.219 110 G HA3 -0.206 3.757 3.960 0.005 0.000 0.219 110 G C 1.665 176.691 174.900 0.209 0.000 1.150 110 G CA 1.155 46.322 45.100 0.112 0.000 0.763 110 G HN 0.458 nan 8.290 nan 0.000 0.561 111 V N 1.351 121.313 119.914 0.080 0.000 2.453 111 V HA -0.018 4.105 4.120 0.005 0.000 0.247 111 V C 3.263 179.466 176.094 0.182 0.000 1.048 111 V CA 1.662 63.981 62.300 0.033 0.000 1.049 111 V CB -0.776 30.966 31.823 -0.135 0.000 0.672 111 V HN 0.463 nan 8.190 nan 0.000 0.457 112 A N 0.878 123.763 122.820 0.109 0.000 2.076 112 A HA -0.083 4.240 4.320 0.005 0.000 0.220 112 A C 2.210 179.859 177.584 0.108 0.000 1.160 112 A CA 1.665 53.755 52.037 0.088 0.000 0.653 112 A CB -0.908 18.118 19.000 0.045 0.000 0.801 112 A HN 0.566 nan 8.150 nan 0.000 0.455 113 G N -2.283 106.598 108.800 0.135 0.000 2.848 113 G HA2 0.164 4.127 3.960 0.005 0.000 0.208 113 G HA3 0.164 4.127 3.960 0.005 0.000 0.208 113 G C 0.343 175.229 174.900 -0.023 0.000 1.152 113 G CA -0.033 45.094 45.100 0.046 0.000 0.789 113 G HN 0.382 nan 8.290 nan 0.000 0.531 114 F N 1.510 121.450 119.950 -0.017 0.000 2.974 114 F HA 0.219 4.749 4.527 0.005 0.000 0.292 114 F C 2.036 177.820 175.800 -0.026 0.000 1.209 114 F CA -0.306 57.683 58.000 -0.019 0.000 1.366 114 F CB -0.114 38.862 39.000 -0.041 0.000 1.033 114 F HN -0.049 nan 8.300 nan 0.000 0.516 115 T N -0.684 113.914 114.554 0.074 0.000 2.665 115 T HA -0.242 4.111 4.350 0.005 0.000 0.268 115 T C 2.016 176.732 174.700 0.028 0.000 1.035 115 T CA 1.733 63.858 62.100 0.041 0.000 1.151 115 T CB -0.090 68.785 68.868 0.010 0.000 0.862 115 T HN 0.341 nan 8.240 nan 0.000 0.438 116 N N 0.799 119.508 118.700 0.015 0.000 2.216 116 N HA 0.010 4.753 4.740 0.005 0.000 0.183 116 N C 2.189 177.710 175.510 0.018 0.000 1.017 116 N CA 0.830 53.883 53.050 0.005 0.000 0.861 116 N CB -0.345 38.136 38.487 -0.010 0.000 0.986 116 N HN 0.276 nan 8.380 nan 0.000 0.428 117 S N 1.397 117.135 115.700 0.063 0.000 2.368 117 S HA 0.072 4.545 4.470 0.005 0.000 0.224 117 S C 2.186 176.782 174.600 -0.008 0.000 1.029 117 S CA 0.480 58.715 58.200 0.059 0.000 0.988 117 S CB -0.179 63.128 63.200 0.180 0.000 0.838 117 S HN 0.210 nan 8.310 nan 0.000 0.462 118 L N 1.207 122.440 121.223 0.016 0.000 2.042 118 L HA -0.161 4.182 4.340 0.005 0.000 0.210 118 L C 2.768 179.625 176.870 -0.021 0.000 1.076 118 L CA 1.467 56.301 54.840 -0.011 0.000 0.749 118 L CB -0.492 41.581 42.059 0.023 0.000 0.893 118 L HN 0.271 nan 8.230 nan 0.000 0.432 119 R N 0.288 120.778 120.500 -0.017 0.000 2.073 119 R HA -0.176 4.167 4.340 0.005 0.000 0.234 119 R C 2.326 178.586 176.300 -0.066 0.000 1.134 119 R CA 1.638 57.718 56.100 -0.034 0.000 0.952 119 R CB -0.192 30.091 30.300 -0.027 0.000 0.850 119 R HN 0.296 nan 8.270 nan 0.000 0.433 120 M N 0.504 120.064 119.600 -0.067 0.000 2.159 120 M HA -0.174 4.309 4.480 0.005 0.000 0.263 120 M C 2.245 178.448 176.300 -0.162 0.000 1.063 120 M CA 1.503 56.741 55.300 -0.103 0.000 1.110 120 M CB -0.140 32.421 32.600 -0.064 0.000 1.374 120 M HN 0.199 nan 8.290 nan 0.000 0.411 121 L N -0.531 120.628 121.223 -0.106 0.000 2.093 121 L HA -0.218 4.125 4.340 0.005 0.000 0.208 121 L C 2.590 179.397 176.870 -0.106 0.000 1.085 121 L CA 1.314 56.119 54.840 -0.058 0.000 0.755 121 L CB -0.549 41.494 42.059 -0.025 0.000 0.904 121 L HN 0.366 nan 8.230 nan 0.000 0.435 122 Q N -0.100 119.652 119.800 -0.081 0.000 2.167 122 Q HA -0.221 4.122 4.340 0.005 0.000 0.202 122 Q C 2.083 178.000 176.000 -0.138 0.000 0.970 122 Q CA 1.302 57.065 55.803 -0.066 0.000 0.855 122 Q CB 0.122 28.842 28.738 -0.030 0.000 0.911 122 Q HN 0.494 nan 8.270 nan 0.000 0.438 123 Q N -0.023 119.663 119.800 -0.189 0.000 2.435 123 Q HA -0.014 4.329 4.340 0.005 0.000 0.207 123 Q C -0.339 175.431 176.000 -0.384 0.000 0.956 123 Q CA 0.484 56.155 55.803 -0.220 0.000 0.917 123 Q CB 0.370 29.002 28.738 -0.178 0.000 0.997 123 Q HN 0.205 nan 8.270 nan 0.000 0.497 124 K N 0.130 120.134 120.400 -0.660 0.000 3.192 124 K HA -0.190 4.133 4.320 0.005 0.000 0.278 124 K C -0.819 174.988 176.600 -1.321 0.000 1.164 124 K CA 0.434 55.863 56.287 -1.431 0.000 0.816 124 K CB -1.324 30.641 32.500 -0.892 0.000 1.256 124 K HN 0.204 nan 8.250 nan 0.000 0.497 125 R N 0.259 120.302 120.500 -0.762 0.000 3.235 125 R HA 0.106 4.449 4.340 0.005 0.000 0.232 125 R C 0.693 176.850 176.300 -0.237 0.000 1.475 125 R CA -0.250 55.601 56.100 -0.415 0.000 1.405 125 R CB -0.226 29.941 30.300 -0.222 0.000 1.266 125 R HN 0.286 nan 8.270 nan 0.000 0.650 126 W N 0.599 121.901 121.300 0.004 0.000 2.358 126 W HA -0.136 4.527 4.660 0.005 0.000 0.303 126 W C 1.163 177.695 176.519 0.021 0.000 1.208 126 W CA 0.377 57.733 57.345 0.018 0.000 1.274 126 W CB 0.083 29.560 29.460 0.028 0.000 1.138 126 W HN 0.409 nan 8.180 nan 0.000 0.515 127 D N 0.274 120.808 120.400 0.223 0.000 2.117 127 D HA -0.150 4.493 4.640 0.005 0.000 0.198 127 D C 1.784 178.134 176.300 0.083 0.000 0.982 127 D CA 1.449 55.529 54.000 0.133 0.000 0.828 127 D CB -0.423 40.432 40.800 0.092 0.000 0.967 127 D HN 0.231 nan 8.370 nan 0.000 0.464 128 E N 0.476 120.705 120.200 0.049 0.000 2.051 128 E HA -0.148 4.205 4.350 0.005 0.000 0.192 128 E C 2.102 178.722 176.600 0.032 0.000 0.991 128 E CA 1.103 57.515 56.400 0.020 0.000 0.799 128 E CB -0.110 29.582 29.700 -0.014 0.000 0.748 128 E HN 0.217 nan 8.360 nan 0.000 0.449 129 A N 1.507 124.355 122.820 0.048 0.000 1.908 129 A HA -0.164 4.159 4.320 0.005 0.000 0.218 129 A C 2.414 180.052 177.584 0.090 0.000 1.181 129 A CA 1.824 53.894 52.037 0.055 0.000 0.627 129 A CB -0.783 18.256 19.000 0.066 0.000 0.818 129 A HN 0.303 nan 8.150 nan 0.000 0.445 130 A N -0.641 122.256 122.820 0.128 0.000 1.902 130 A HA -0.014 4.309 4.320 0.005 0.000 0.217 130 A C 2.243 179.866 177.584 0.065 0.000 1.181 130 A CA 1.849 53.965 52.037 0.132 0.000 0.623 130 A CB -0.933 18.151 19.000 0.140 0.000 0.818 130 A HN 0.402 nan 8.150 nan 0.000 0.443 131 V N 1.014 120.950 119.914 0.036 0.000 2.295 131 V HA -0.261 3.862 4.120 0.005 0.000 0.246 131 V C 2.496 178.585 176.094 -0.008 0.000 1.049 131 V CA 2.139 64.433 62.300 -0.009 0.000 1.024 131 V CB -0.907 30.913 31.823 -0.005 0.000 0.648 131 V HN 0.741 nan 8.190 nan 0.000 0.447 132 N N 0.087 118.805 118.700 0.030 0.000 2.188 132 N HA -0.115 4.628 4.740 0.005 0.000 0.184 132 N C 1.879 177.463 175.510 0.122 0.000 1.018 132 N CA 1.256 54.335 53.050 0.048 0.000 0.858 132 N CB -0.032 38.483 38.487 0.046 0.000 0.989 132 N HN 0.422 nan 8.380 nan 0.000 0.426 133 L N 0.731 122.070 121.223 0.192 0.000 2.131 133 L HA -0.095 4.248 4.340 0.005 0.000 0.210 133 L C 2.421 179.511 176.870 0.368 0.000 1.092 133 L CA 1.151 56.236 54.840 0.407 0.000 0.759 133 L CB -0.294 42.017 42.059 0.419 0.000 0.903 133 L HN 0.157 nan 8.230 nan 0.000 0.435 134 A N -0.663 122.173 122.820 0.027 0.000 2.167 134 A HA -0.070 4.253 4.320 0.005 0.000 0.214 134 A C 1.298 178.740 177.584 -0.237 0.000 1.151 134 A CA 0.527 52.330 52.037 -0.389 0.000 0.735 134 A CB -0.223 18.253 19.000 -0.874 0.000 0.802 134 A HN 0.239 nan 8.150 nan 0.000 0.467 135 K N 1.876 122.248 120.400 -0.047 0.000 2.480 135 K HA 0.216 4.539 4.320 0.005 0.000 0.241 135 K C -0.540 176.092 176.600 0.053 0.000 1.261 135 K CA 0.244 56.527 56.287 -0.007 0.000 1.193 135 K CB -0.245 32.243 32.500 -0.021 0.000 1.598 135 K HN 0.513 nan 8.250 nan 0.000 0.278 136 S N -1.346 114.439 115.700 0.143 0.000 2.570 136 S HA 0.282 4.755 4.470 0.005 0.000 0.270 136 S C 0.520 175.269 174.600 0.249 0.000 1.149 136 S CA -1.167 57.154 58.200 0.203 0.000 0.837 136 S CB 1.992 65.461 63.200 0.448 0.000 1.124 136 S HN 0.440 nan 8.310 nan 0.000 0.465 137 R N -0.144 120.487 120.500 0.218 0.000 2.091 137 R HA -0.125 4.218 4.340 0.005 0.000 0.238 137 R C 1.909 178.384 176.300 0.292 0.000 1.136 137 R CA 2.153 58.378 56.100 0.208 0.000 0.959 137 R CB -0.504 29.896 30.300 0.167 0.000 0.856 137 R HN 0.803 nan 8.270 nan 0.000 0.437 138 W N 0.675 122.110 121.300 0.225 0.000 2.302 138 W HA -0.324 4.338 4.660 0.004 0.000 0.320 138 W C 1.881 178.530 176.519 0.216 0.000 1.241 138 W CA 1.987 59.475 57.345 0.239 0.000 1.264 138 W CB -1.043 28.623 29.460 0.342 0.000 1.154 138 W HN 0.218 nan 8.180 nan 0.000 0.483 139 Y N 1.554 121.778 120.300 -0.126 0.000 2.181 139 Y HA -0.229 4.324 4.550 0.005 0.000 0.288 139 Y C 2.208 178.000 175.900 -0.179 0.000 1.146 139 Y CA 2.751 60.629 58.100 -0.369 0.000 1.164 139 Y CB -0.989 37.349 38.460 -0.204 0.000 0.982 139 Y HN 0.030 nan 8.280 nan 0.000 0.515 140 N N -0.599 118.125 118.700 0.040 0.000 2.244 140 N HA -0.171 4.572 4.740 0.005 0.000 0.183 140 N C 1.653 177.111 175.510 -0.086 0.000 1.016 140 N CA 1.380 54.418 53.050 -0.020 0.000 0.866 140 N CB -0.059 38.478 38.487 0.084 0.000 0.980 140 N HN 0.367 nan 8.380 nan 0.000 0.430 141 Q N -0.524 119.251 119.800 -0.041 0.000 2.163 141 Q HA 0.050 4.393 4.340 0.005 0.000 0.198 141 Q C 0.535 176.487 176.000 -0.079 0.000 0.954 141 Q CA 1.070 56.855 55.803 -0.030 0.000 0.851 141 Q CB -0.085 28.678 28.738 0.042 0.000 0.928 141 Q HN 0.429 nan 8.270 nan 0.000 0.459 142 T N -1.613 112.856 114.554 -0.141 0.000 3.466 142 T HA 0.296 4.649 4.350 0.005 0.000 0.297 142 T C -2.268 172.208 174.700 -0.374 0.000 1.640 142 T CA -1.626 60.369 62.100 -0.176 0.000 1.631 142 T CB 1.308 70.153 68.868 -0.038 0.000 0.928 142 T HN -0.098 nan 8.240 nan 0.000 0.688 143 P HA -0.075 nan 4.420 nan 0.000 0.216 143 P C 1.144 178.166 177.300 -0.464 0.000 1.153 143 P CA 1.072 63.727 63.100 -0.743 0.000 0.848 143 P CB 0.231 31.526 31.700 -0.675 0.000 0.787 144 N N -0.232 118.305 118.700 -0.272 0.000 2.106 144 N HA -0.126 4.617 4.740 0.005 0.000 0.188 144 N C 2.004 177.431 175.510 -0.139 0.000 1.029 144 N CA 0.905 53.851 53.050 -0.173 0.000 0.848 144 N CB -0.870 37.544 38.487 -0.122 0.000 1.007 144 N HN 0.112 nan 8.380 nan 0.000 0.423 145 R N 0.785 121.220 120.500 -0.108 0.000 2.073 145 R HA 0.008 4.351 4.340 0.005 0.000 0.234 145 R C 1.876 178.173 176.300 -0.004 0.000 1.134 145 R CA 1.343 57.438 56.100 -0.008 0.000 0.952 145 R CB -0.284 30.063 30.300 0.079 0.000 0.850 145 R HN 0.201 nan 8.270 nan 0.000 0.433 146 A N 1.398 124.078 122.820 -0.234 0.000 1.902 146 A HA -0.173 4.150 4.320 0.005 0.000 0.217 146 A C 2.056 179.556 177.584 -0.141 0.000 1.181 146 A CA 1.503 53.233 52.037 -0.512 0.000 0.623 146 A CB -0.342 17.918 19.000 -1.233 0.000 0.818 146 A HN 0.318 nan 8.150 nan 0.000 0.443 147 K N -0.628 119.728 120.400 -0.074 0.000 2.063 147 K HA -0.163 4.160 4.320 0.005 0.000 0.208 147 K C 2.340 178.959 176.600 0.032 0.000 1.048 147 K CA 1.605 57.920 56.287 0.045 0.000 0.928 147 K CB -0.217 32.290 32.500 0.012 0.000 0.713 147 K HN 0.419 nan 8.250 nan 0.000 0.442 148 R N 0.368 120.853 120.500 -0.026 0.000 2.073 148 R HA -0.103 4.240 4.340 0.005 0.000 0.234 148 R C 2.348 178.729 176.300 0.135 0.000 1.134 148 R CA 1.296 57.348 56.100 -0.081 0.000 0.952 148 R CB -0.417 29.662 30.300 -0.368 0.000 0.850 148 R HN 0.023 nan 8.270 nan 0.000 0.433 149 V N 1.284 121.347 119.914 0.248 0.000 2.358 149 V HA -0.210 3.913 4.120 0.005 0.000 0.246 149 V C 2.254 178.514 176.094 0.276 0.000 1.047 149 V CA 1.600 64.080 62.300 0.300 0.000 1.035 149 V CB -0.350 31.774 31.823 0.501 0.000 0.658 149 V HN 0.261 nan 8.190 nan 0.000 0.452 150 I N -0.025 120.767 120.570 0.369 0.000 2.226 150 I HA -0.239 3.934 4.170 0.005 0.000 0.245 150 I C 2.535 178.794 176.117 0.237 0.000 1.100 150 I CA 1.779 63.311 61.300 0.387 0.000 1.374 150 I CB -0.521 37.648 38.000 0.283 0.000 1.057 150 I HN 0.302 nan 8.210 nan 0.000 0.413 151 T N -0.031 114.603 114.554 0.134 0.000 2.788 151 T HA -0.158 4.195 4.350 0.005 0.000 0.268 151 T C 1.875 176.578 174.700 0.004 0.000 1.044 151 T CA 1.981 64.119 62.100 0.063 0.000 1.139 151 T CB -0.298 68.589 68.868 0.031 0.000 0.867 151 T HN 0.397 nan 8.240 nan 0.000 0.454 152 T N 1.663 116.205 114.554 -0.020 0.000 2.746 152 T HA -0.035 4.318 4.350 0.005 0.000 0.267 152 T C 1.567 176.101 174.700 -0.277 0.000 1.039 152 T CA 0.952 62.930 62.100 -0.204 0.000 1.142 152 T CB -0.476 68.237 68.868 -0.258 0.000 0.866 152 T HN 0.243 nan 8.240 nan 0.000 0.444 153 F N 1.389 121.275 119.950 -0.107 0.000 2.134 153 F HA 0.059 4.589 4.527 0.005 0.000 0.299 153 F C 2.585 178.266 175.800 -0.199 0.000 1.097 153 F CA 0.678 58.600 58.000 -0.129 0.000 1.264 153 F CB -0.445 38.583 39.000 0.048 0.000 1.001 153 F HN -0.004 nan 8.300 nan 0.000 0.479 154 R N -0.100 120.468 120.500 0.113 0.000 2.075 154 R HA -0.134 4.209 4.340 0.005 0.000 0.232 154 R C 2.071 178.290 176.300 -0.135 0.000 1.126 154 R CA 2.067 58.213 56.100 0.076 0.000 0.963 154 R CB -0.342 30.024 30.300 0.112 0.000 0.858 154 R HN 0.415 nan 8.270 nan 0.000 0.435 155 T N -4.494 109.944 114.554 -0.192 0.000 3.023 155 T HA 0.202 4.555 4.350 0.005 0.000 0.249 155 T C 1.277 175.771 174.700 -0.344 0.000 1.050 155 T CA 0.487 62.457 62.100 -0.217 0.000 1.088 155 T CB 0.514 69.309 68.868 -0.123 0.000 0.946 155 T HN 0.370 nan 8.240 nan 0.000 0.480 156 G N 2.077 110.615 108.800 -0.437 0.000 2.198 156 G HA2 -0.195 3.768 3.960 0.005 0.000 0.260 156 G HA3 -0.195 3.768 3.960 0.005 0.000 0.260 156 G C 0.190 174.839 174.900 -0.417 0.000 1.025 156 G CA 0.725 45.537 45.100 -0.480 0.000 0.769 156 G HN 1.240 nan 8.290 nan 0.000 0.507 157 T N -4.586 109.742 114.554 -0.378 0.000 2.888 157 T HA 0.606 4.959 4.350 0.005 0.000 0.288 157 T C 0.302 174.795 174.700 -0.346 0.000 1.063 157 T CA -0.662 61.258 62.100 -0.299 0.000 1.010 157 T CB 1.427 70.229 68.868 -0.109 0.000 1.214 157 T HN 0.320 nan 8.240 nan 0.000 0.533 158 W N 0.310 121.613 121.300 0.004 0.000 3.194 158 W HA 0.278 4.941 4.660 0.005 0.000 0.408 158 W C 0.705 177.283 176.519 0.098 0.000 1.072 158 W CA -0.611 56.773 57.345 0.065 0.000 1.953 158 W CB 0.136 29.615 29.460 0.033 0.000 1.091 158 W HN 0.729 nan 8.180 nan 0.000 0.699 159 D N 0.808 121.328 120.400 0.200 0.000 2.149 159 D HA -0.187 4.456 4.640 0.005 0.000 0.198 159 D C 2.215 178.576 176.300 0.101 0.000 0.990 159 D CA 1.547 55.622 54.000 0.125 0.000 0.839 159 D CB -0.390 40.443 40.800 0.054 0.000 0.948 159 D HN 0.189 nan 8.370 nan 0.000 0.460 160 A N -0.740 122.134 122.820 0.091 0.000 2.209 160 A HA -0.092 4.231 4.320 0.005 0.000 0.212 160 A C 0.960 178.396 177.584 -0.247 0.000 1.158 160 A CA 0.612 52.598 52.037 -0.086 0.000 0.742 160 A CB -0.429 18.475 19.000 -0.160 0.000 0.790 160 A HN 0.269 nan 8.150 nan 0.000 0.472 161 Y N -0.915 119.461 120.300 0.127 0.000 2.531 161 Y HA 0.364 4.917 4.550 0.005 0.000 0.249 161 Y C 1.317 177.248 175.900 0.052 0.000 1.168 161 Y CA 0.512 58.670 58.100 0.098 0.000 1.226 161 Y CB 0.043 38.588 38.460 0.141 0.000 1.177 161 Y HN 0.259 nan 8.280 nan 0.000 0.527 162 K N 0.000 120.491 120.400 0.152 0.000 2.780 162 K HA 0.000 4.323 4.320 0.005 0.000 0.191 162 K CA 0.000 56.341 56.287 0.090 0.000 0.838 162 K CB 0.000 nan 32.500 nan 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543