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 201l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDPAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI 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 0.000 175.775 176.300 -0.875 0.000 1.140 1 M CA 0.000 54.743 55.300 -0.928 0.000 0.988 1 M CB 0.000 31.604 32.600 -1.659 0.000 1.302 2 N N 0.826 119.047 118.700 -0.799 0.000 3.378 2 N HA 0.400 5.140 4.740 -0.000 0.000 0.294 2 N C -0.261 175.088 175.510 -0.269 0.000 1.544 2 N CA -0.882 51.969 53.050 -0.331 0.000 0.872 2 N CB 0.190 38.639 38.487 -0.062 0.000 1.670 2 N HN 0.462 nan 8.380 nan 0.000 0.551 3 I N -0.323 120.204 120.570 -0.071 0.000 2.208 3 I HA 0.013 4.182 4.170 -0.000 0.000 0.245 3 I C 1.181 177.138 176.117 -0.267 0.000 1.097 3 I CA 1.298 62.492 61.300 -0.177 0.000 1.363 3 I CB -0.777 37.081 38.000 -0.238 0.000 1.051 3 I HN 0.606 nan 8.210 nan 0.000 0.413 4 F N 0.904 120.777 119.950 -0.128 0.000 2.084 4 F HA -0.163 4.364 4.527 -0.001 0.000 0.296 4 F C 2.517 178.351 175.800 0.057 0.000 1.111 4 F CA 1.793 59.766 58.000 -0.046 0.000 1.224 4 F CB -0.784 38.163 39.000 -0.087 0.000 0.991 4 F HN 0.059 nan 8.300 nan 0.000 0.471 5 E N -0.223 120.036 120.200 0.098 0.000 2.153 5 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 5 E C 2.160 178.676 176.600 -0.140 0.000 0.988 5 E CA 1.241 57.619 56.400 -0.037 0.000 0.811 5 E CB -0.259 29.346 29.700 -0.158 0.000 0.746 5 E HN 0.382 nan 8.360 nan 0.000 0.466 6 M N 0.119 119.558 119.600 -0.269 0.000 2.099 6 M HA -0.138 4.342 4.480 -0.000 0.000 0.262 6 M C 1.852 178.053 176.300 -0.166 0.000 1.067 6 M CA 1.466 56.528 55.300 -0.396 0.000 1.124 6 M CB 0.058 32.376 32.600 -0.469 0.000 1.353 6 M HN 0.161 nan 8.290 nan 0.000 0.410 7 L N -0.365 120.799 121.223 -0.098 0.000 2.201 7 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 7 L C 2.639 179.448 176.870 -0.102 0.000 1.105 7 L CA 0.912 55.690 54.840 -0.103 0.000 0.775 7 L CB -0.484 41.457 42.059 -0.197 0.000 0.913 7 L HN 0.331 nan 8.230 nan 0.000 0.440 8 R N 0.062 120.533 120.500 -0.049 0.000 2.115 8 R HA -0.112 4.228 4.340 -0.000 0.000 0.230 8 R C 2.205 178.462 176.300 -0.072 0.000 1.111 8 R CA 1.170 57.185 56.100 -0.142 0.000 0.976 8 R CB -0.095 30.162 30.300 -0.071 0.000 0.870 8 R HN 0.328 nan 8.270 nan 0.000 0.445 9 I N 0.487 121.052 120.570 -0.008 0.000 2.233 9 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 9 I C 1.495 177.648 176.117 0.061 0.000 1.093 9 I CA 1.155 62.486 61.300 0.050 0.000 1.380 9 I CB -0.189 37.905 38.000 0.157 0.000 1.067 9 I HN 0.085 nan 8.210 nan 0.000 0.413 10 D N 0.602 121.061 120.400 0.098 0.000 2.178 10 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 10 D C 2.004 178.330 176.300 0.044 0.000 0.980 10 D CA 1.110 55.166 54.000 0.094 0.000 0.842 10 D CB -0.102 40.787 40.800 0.148 0.000 0.948 10 D HN 0.381 nan 8.370 nan 0.000 0.472 11 E N -0.074 120.125 120.200 -0.001 0.000 2.364 11 E HA 0.229 4.579 4.350 -0.000 0.000 0.196 11 E C 1.308 177.882 176.600 -0.043 0.000 0.990 11 E CA 0.449 56.856 56.400 0.013 0.000 0.886 11 E CB 0.665 30.373 29.700 0.013 0.000 0.866 11 E HN 0.185 nan 8.360 nan 0.000 0.493 12 G N 1.724 110.474 108.800 -0.083 0.000 2.860 12 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.553 12 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.553 12 G C -0.964 173.858 174.900 -0.130 0.000 1.439 12 G CA -0.199 44.834 45.100 -0.111 0.000 0.879 12 G HN 0.148 nan 8.290 nan 0.000 0.545 13 L N 0.453 121.603 121.223 -0.122 0.000 2.342 13 L HA 0.811 5.151 4.340 -0.000 0.000 0.276 13 L C 0.243 177.061 176.870 -0.086 0.000 0.997 13 L CA -0.730 54.054 54.840 -0.093 0.000 0.838 13 L CB 1.272 43.285 42.059 -0.076 0.000 1.224 13 L HN 0.642 nan 8.230 nan 0.000 0.416 14 R N 5.319 125.789 120.500 -0.051 0.000 2.388 14 R HA 0.414 4.754 4.340 -0.000 0.000 0.314 14 R C 0.460 176.830 176.300 0.117 0.000 0.959 14 R CA -0.502 55.580 56.100 -0.030 0.000 0.851 14 R CB 1.326 31.457 30.300 -0.281 0.000 1.168 14 R HN 0.733 nan 8.270 nan 0.000 0.472 15 L N 1.612 122.878 121.223 0.072 0.000 2.552 15 L HA 0.074 4.414 4.340 -0.000 0.000 0.227 15 L C 0.377 177.311 176.870 0.107 0.000 1.146 15 L CA 1.064 55.953 54.840 0.082 0.000 0.858 15 L CB -0.225 41.862 42.059 0.046 0.000 0.969 15 L HN 0.291 nan 8.230 nan 0.000 0.451 16 K N -0.067 120.421 120.400 0.147 0.000 2.328 16 K HA 0.499 4.819 4.320 -0.000 0.000 0.246 16 K C -0.330 176.413 176.600 0.239 0.000 0.955 16 K CA -0.772 55.606 56.287 0.151 0.000 0.817 16 K CB 2.429 34.998 32.500 0.115 0.000 1.208 16 K HN -0.138 nan 8.250 nan 0.000 0.432 17 I N 4.081 124.758 120.570 0.179 0.000 2.826 17 I HA -0.107 4.063 4.170 -0.000 0.000 0.295 17 I C -0.146 176.132 176.117 0.268 0.000 1.213 17 I CA 0.617 62.026 61.300 0.182 0.000 1.436 17 I CB -0.439 37.649 38.000 0.147 0.000 1.348 17 I HN 0.571 nan 8.210 nan 0.000 0.570 18 Y N 4.585 124.971 120.300 0.144 0.000 2.715 18 Y HA 0.664 5.213 4.550 -0.000 0.000 0.331 18 Y C -1.128 174.783 175.900 0.018 0.000 1.197 18 Y CA -1.559 56.589 58.100 0.080 0.000 1.079 18 Y CB 1.038 39.527 38.460 0.048 0.000 1.298 18 Y HN 0.237 nan 8.280 nan 0.000 0.477 19 K N 2.153 122.629 120.400 0.128 0.000 2.206 19 K HA 0.221 4.540 4.320 -0.000 0.000 0.264 19 K C -1.107 175.541 176.600 0.080 0.000 0.967 19 K CA -0.829 55.409 56.287 -0.082 0.000 0.844 19 K CB 1.613 33.980 32.500 -0.222 0.000 1.099 19 K HN 0.869 nan 8.250 nan 0.000 0.441 20 D N 0.791 121.188 120.400 -0.005 0.000 2.414 20 D HA -0.051 4.589 4.640 -0.000 0.000 0.251 20 D C 1.032 177.335 176.300 0.006 0.000 1.252 20 D CA -0.193 53.856 54.000 0.081 0.000 0.999 20 D CB 0.257 41.108 40.800 0.085 0.000 1.093 20 D HN 0.578 nan 8.370 nan 0.000 0.515 21 T N -1.498 113.079 114.554 0.039 0.000 2.721 21 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 21 T C 1.111 175.767 174.700 -0.074 0.000 1.038 21 T CA 1.530 63.630 62.100 0.001 0.000 1.145 21 T CB -0.398 68.492 68.868 0.037 0.000 0.858 21 T HN 0.583 nan 8.240 nan 0.000 0.459 22 E N 1.197 121.306 120.200 -0.152 0.000 2.489 22 E HA 0.276 4.626 4.350 -0.000 0.000 0.193 22 E C 1.712 177.963 176.600 -0.581 0.000 1.057 22 E CA 0.565 56.755 56.400 -0.351 0.000 0.866 22 E CB -0.113 29.334 29.700 -0.421 0.000 0.916 22 E HN 0.759 nan 8.360 nan 0.000 0.500 23 G N 1.071 109.615 108.800 -0.427 0.000 2.159 23 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.227 23 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.227 23 G C -0.356 174.289 174.900 -0.424 0.000 0.986 23 G CA -0.236 44.627 45.100 -0.395 0.000 0.651 23 G HN 0.149 nan 8.290 nan 0.000 0.523 24 Y N 0.234 120.426 120.300 -0.180 0.000 2.323 24 Y HA 0.620 5.169 4.550 -0.000 0.000 0.331 24 Y C 0.779 176.509 175.900 -0.285 0.000 1.092 24 Y CA -2.011 55.970 58.100 -0.198 0.000 1.150 24 Y CB 0.374 38.785 38.460 -0.081 0.000 1.200 24 Y HN 0.177 nan 8.280 nan 0.000 0.472 25 Y N 1.821 122.178 120.300 0.095 0.000 2.650 25 Y HA 0.219 4.769 4.550 -0.000 0.000 0.331 25 Y C 0.716 176.540 175.900 -0.128 0.000 1.165 25 Y CA 0.527 58.605 58.100 -0.037 0.000 1.473 25 Y CB -0.015 38.435 38.460 -0.016 0.000 1.224 25 Y HN 0.527 nan 8.280 nan 0.000 0.533 26 T N 4.629 119.049 114.554 -0.224 0.000 2.865 26 T HA 0.724 5.074 4.350 -0.000 0.000 0.294 26 T C -1.169 173.170 174.700 -0.602 0.000 1.119 26 T CA -0.764 61.092 62.100 -0.408 0.000 1.007 26 T CB 2.113 70.607 68.868 -0.624 0.000 1.225 26 T HN 0.531 nan 8.240 nan 0.000 0.515 27 I N -0.580 119.832 120.570 -0.263 0.000 3.093 27 I HA 0.554 4.724 4.170 -0.000 0.000 0.308 27 I C 0.682 176.966 176.117 0.278 0.000 1.303 27 I CA 0.233 61.553 61.300 0.034 0.000 0.975 27 I CB 1.560 39.619 38.000 0.098 0.000 1.286 27 I HN 0.887 nan 8.210 nan 0.000 0.459 28 G N 4.599 113.612 108.800 0.356 0.000 2.596 28 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.304 28 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.304 28 G C 0.136 175.181 174.900 0.241 0.000 1.189 28 G CA 0.564 45.808 45.100 0.239 0.000 0.986 28 G HN 0.734 nan 8.290 nan 0.000 0.548 29 I N 2.839 123.485 120.570 0.126 0.000 2.664 29 I HA 0.459 4.629 4.170 -0.000 0.000 0.291 29 I C 1.515 177.779 176.117 0.245 0.000 1.120 29 I CA 0.933 62.223 61.300 -0.018 0.000 1.503 29 I CB -0.152 37.495 38.000 -0.587 0.000 1.506 29 I HN 1.698 nan 8.210 nan 0.000 0.621 30 G N 1.730 110.758 108.800 0.379 0.000 2.147 30 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.244 30 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.244 30 G C 0.187 175.258 174.900 0.285 0.000 1.005 30 G CA -0.131 45.222 45.100 0.421 0.000 0.713 30 G HN 0.698 nan 8.290 nan 0.000 0.515 31 H N -0.164 119.003 119.070 0.162 0.000 3.004 31 H HA 0.532 5.088 4.556 -0.000 0.000 0.267 31 H C 0.781 176.101 175.328 -0.014 0.000 1.165 31 H CA -0.727 55.362 56.048 0.070 0.000 1.450 31 H CB 0.294 30.115 29.762 0.099 0.000 1.488 31 H HN 0.376 nan 8.280 nan 0.000 0.478 32 L N 5.669 126.655 121.223 -0.393 0.000 2.513 32 L HA 0.013 4.353 4.340 -0.000 0.000 0.272 32 L C 0.003 176.689 176.870 -0.306 0.000 1.187 32 L CA 0.420 55.094 54.840 -0.277 0.000 0.895 32 L CB 0.324 42.245 42.059 -0.230 0.000 1.147 32 L HN 0.849 nan 8.230 nan 0.000 0.483 33 L N 3.227 124.402 121.223 -0.080 0.000 2.253 33 L HA 0.242 4.582 4.340 -0.000 0.000 0.205 33 L C 0.669 177.526 176.870 -0.021 0.000 1.078 33 L CA 0.766 55.609 54.840 0.005 0.000 0.805 33 L CB -0.032 42.072 42.059 0.076 0.000 0.963 33 L HN 0.820 nan 8.230 nan 0.000 0.459 34 T N -1.991 112.558 114.554 -0.009 0.000 3.289 34 T HA 0.114 4.464 4.350 -0.000 0.000 0.370 34 T C -0.222 174.457 174.700 -0.036 0.000 1.546 34 T CA -0.724 61.356 62.100 -0.033 0.000 1.144 34 T CB 1.099 69.962 68.868 -0.009 0.000 1.379 34 T HN -0.063 nan 8.240 nan 0.000 0.478 35 K N 1.888 122.166 120.400 -0.204 0.000 2.525 35 K HA 0.084 4.403 4.320 -0.000 0.000 0.192 35 K C 1.182 177.771 176.600 -0.019 0.000 1.029 35 K CA 0.319 56.384 56.287 -0.370 0.000 1.029 35 K CB -0.026 32.133 32.500 -0.568 0.000 0.814 35 K HN 0.719 nan 8.250 nan 0.000 0.503 36 S N 1.412 117.144 115.700 0.053 0.000 2.580 36 S HA 0.195 4.664 4.470 -0.000 0.000 0.274 36 S C -1.978 172.757 174.600 0.226 0.000 1.329 36 S CA -1.160 57.098 58.200 0.098 0.000 1.036 36 S CB 1.232 64.452 63.200 0.034 0.000 0.919 36 S HN -0.127 nan 8.310 nan 0.000 0.515 37 P HA 0.144 nan 4.420 nan 0.000 0.249 37 P C -0.026 177.412 177.300 0.230 0.000 1.241 37 P CA 0.175 63.446 63.100 0.285 0.000 0.781 37 P CB -0.140 31.662 31.700 0.170 0.000 1.088 38 S N 0.254 115.985 115.700 0.052 0.000 2.429 38 S HA 0.238 4.707 4.470 -0.000 0.000 0.302 38 S C 0.931 175.283 174.600 -0.414 0.000 1.115 38 S CA -0.721 57.418 58.200 -0.101 0.000 1.095 38 S CB 0.554 63.714 63.200 -0.067 0.000 0.987 38 S HN -0.089 nan 8.310 nan 0.000 0.474 39 L N 5.484 126.435 121.223 -0.453 0.000 2.191 39 L HA -0.009 4.331 4.340 -0.000 0.000 0.212 39 L C 1.928 178.598 176.870 -0.334 0.000 1.103 39 L CA 1.743 56.220 54.840 -0.605 0.000 0.769 39 L CB -0.489 41.394 42.059 -0.294 0.000 0.908 39 L HN 0.688 nan 8.230 nan 0.000 0.438 40 N N -0.165 118.417 118.700 -0.198 0.000 2.216 40 N HA -0.083 4.656 4.740 -0.000 0.000 0.183 40 N C 1.836 177.275 175.510 -0.118 0.000 1.017 40 N CA 1.300 54.278 53.050 -0.121 0.000 0.861 40 N CB -0.245 38.197 38.487 -0.075 0.000 0.986 40 N HN 0.514 nan 8.380 nan 0.000 0.428 41 A N 1.237 123.976 122.820 -0.136 0.000 1.865 41 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 41 A C 2.397 179.910 177.584 -0.118 0.000 1.191 41 A CA 2.195 54.169 52.037 -0.105 0.000 0.623 41 A CB -1.054 17.892 19.000 -0.090 0.000 0.826 41 A HN 0.310 nan 8.150 nan 0.000 0.444 42 A N 0.102 122.797 122.820 -0.210 0.000 1.892 42 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 42 A C 2.088 179.613 177.584 -0.100 0.000 1.188 42 A CA 1.963 53.894 52.037 -0.176 0.000 0.631 42 A CB -0.540 18.236 19.000 -0.373 0.000 0.822 42 A HN 0.572 nan 8.150 nan 0.000 0.447 43 K N -0.298 120.034 120.400 -0.114 0.000 2.209 43 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 43 K C 2.319 178.897 176.600 -0.037 0.000 1.048 43 K CA 1.219 57.470 56.287 -0.060 0.000 0.940 43 K CB -0.308 32.159 32.500 -0.056 0.000 0.729 43 K HN 0.441 nan 8.250 nan 0.000 0.451 44 S N 1.317 116.989 115.700 -0.045 0.000 2.345 44 S HA -0.141 4.329 4.470 -0.000 0.000 0.220 44 S C 1.881 176.471 174.600 -0.017 0.000 1.031 44 S CA 1.093 59.275 58.200 -0.030 0.000 0.996 44 S CB -0.021 63.158 63.200 -0.034 0.000 0.882 44 S HN 0.194 nan 8.310 nan 0.000 0.445 45 E N 0.885 121.076 120.200 -0.015 0.000 2.085 45 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 45 E C 2.077 178.690 176.600 0.022 0.000 0.994 45 E CA 0.967 57.370 56.400 0.005 0.000 0.801 45 E CB -0.620 29.085 29.700 0.009 0.000 0.743 45 E HN 0.486 nan 8.360 nan 0.000 0.453 46 L N 1.891 123.125 121.223 0.018 0.000 2.027 46 L HA -0.105 4.235 4.340 -0.000 0.000 0.206 46 L C 0.550 177.423 176.870 0.005 0.000 1.074 46 L CA 1.672 56.524 54.840 0.021 0.000 0.745 46 L CB -0.462 41.609 42.059 0.019 0.000 0.898 46 L HN -0.157 nan 8.230 nan 0.000 0.433 47 D N 1.177 121.577 120.400 -0.000 0.000 2.817 47 D HA -0.012 4.628 4.640 -0.000 0.000 0.226 47 D C -1.420 174.879 176.300 -0.002 0.000 1.080 47 D CA -0.381 53.617 54.000 -0.003 0.000 1.114 47 D CB -0.139 40.657 40.800 -0.006 0.000 1.159 47 D HN 0.447 nan 8.370 nan 0.000 0.449 48 P HA -0.009 nan 4.420 nan 0.000 0.220 48 P C 1.310 178.608 177.300 -0.004 0.000 1.154 48 P CA 0.455 63.556 63.100 0.002 0.000 0.830 48 P CB 0.355 32.059 31.700 0.007 0.000 0.803 49 A N -0.429 122.384 122.820 -0.011 0.000 2.067 49 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 49 A C 2.030 179.605 177.584 -0.016 0.000 1.158 49 A CA 1.201 53.230 52.037 -0.014 0.000 0.661 49 A CB -0.875 18.112 19.000 -0.022 0.000 0.801 49 A HN 0.055 nan 8.150 nan 0.000 0.452 50 I N -1.657 118.901 120.570 -0.020 0.000 3.341 50 I HA 0.177 4.346 4.170 -0.000 0.000 0.243 50 I C 1.808 177.920 176.117 -0.008 0.000 1.094 50 I CA 1.322 62.613 61.300 -0.015 0.000 1.507 50 I CB -1.999 35.988 38.000 -0.021 0.000 1.441 50 I HN 0.399 nan 8.210 nan 0.000 0.465 51 G N 3.963 112.760 108.800 -0.006 0.000 2.421 51 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.300 51 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.300 51 G C 0.376 175.275 174.900 -0.003 0.000 0.974 51 G CA 1.176 46.274 45.100 -0.003 0.000 1.062 51 G HN 0.733 nan 8.290 nan 0.000 0.514 52 R N -2.083 118.415 120.500 -0.003 0.000 2.929 52 R HA 0.572 4.911 4.340 -0.000 0.000 0.259 52 R C -1.057 175.242 176.300 -0.002 0.000 1.141 52 R CA -1.016 55.083 56.100 -0.002 0.000 0.991 52 R CB 0.497 30.796 30.300 -0.001 0.000 1.287 52 R HN 0.002 nan 8.270 nan 0.000 0.450 53 N N 0.410 119.109 118.700 -0.001 0.000 2.699 53 N HA 0.125 4.865 4.740 -0.000 0.000 0.232 53 N C 0.211 175.721 175.510 0.001 0.000 1.027 53 N CA -0.102 52.948 53.050 -0.001 0.000 0.920 53 N CB 1.775 40.260 38.487 -0.002 0.000 1.148 53 N HN 0.691 nan 8.380 nan 0.000 0.509 54 T N -0.503 114.053 114.554 0.002 0.000 2.894 54 T HA -0.021 4.329 4.350 -0.000 0.000 0.258 54 T C 0.889 175.594 174.700 0.008 0.000 1.043 54 T CA 0.412 62.516 62.100 0.006 0.000 1.141 54 T CB -0.138 68.735 68.868 0.009 0.000 0.873 54 T HN 0.420 nan 8.240 nan 0.000 0.449 55 N N 1.074 119.776 118.700 0.004 0.000 2.783 55 N HA -0.125 4.614 4.740 -0.000 0.000 0.247 55 N C 0.786 176.303 175.510 0.011 0.000 1.089 55 N CA 1.464 54.516 53.050 0.003 0.000 0.690 55 N CB -1.666 36.824 38.487 0.005 0.000 0.991 55 N HN 1.297 nan 8.380 nan 0.000 0.552 56 G N -2.274 106.534 108.800 0.014 0.000 2.143 56 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.248 56 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.248 56 G C -0.200 174.727 174.900 0.045 0.000 0.991 56 G CA 0.397 45.515 45.100 0.031 0.000 0.689 56 G HN 1.017 nan 8.290 nan 0.000 0.522 57 V N 1.266 121.201 119.914 0.035 0.000 2.668 57 V HA 0.729 4.849 4.120 -0.000 0.000 0.304 57 V C 0.301 176.414 176.094 0.031 0.000 1.071 57 V CA -0.460 61.864 62.300 0.039 0.000 0.894 57 V CB 1.905 33.748 31.823 0.033 0.000 1.008 57 V HN 0.779 nan 8.190 nan 0.000 0.425 58 I N 1.131 121.723 120.570 0.037 0.000 2.957 58 I HA 0.894 5.064 4.170 -0.000 0.000 0.310 58 I C 0.458 176.591 176.117 0.027 0.000 1.063 58 I CA -0.560 60.757 61.300 0.028 0.000 1.033 58 I CB 2.501 40.517 38.000 0.028 0.000 1.230 58 I HN 0.666 nan 8.210 nan 0.000 0.447 59 T N -0.629 113.937 114.554 0.020 0.000 2.788 59 T HA 0.237 4.587 4.350 -0.000 0.000 0.280 59 T C 0.766 175.479 174.700 0.021 0.000 0.984 59 T CA -0.512 61.599 62.100 0.017 0.000 0.972 59 T CB 1.201 70.076 68.868 0.012 0.000 1.039 59 T HN 0.823 nan 8.240 nan 0.000 0.530 60 K N -0.288 120.122 120.400 0.017 0.000 2.365 60 K HA -0.080 4.240 4.320 -0.000 0.000 0.199 60 K C 1.044 177.659 176.600 0.025 0.000 1.045 60 K CA 0.914 57.212 56.287 0.019 0.000 0.962 60 K CB -0.262 32.245 32.500 0.011 0.000 0.759 60 K HN 0.574 nan 8.250 nan 0.000 0.469 61 D N 0.903 121.315 120.400 0.020 0.000 2.137 61 D HA -0.077 4.562 4.640 -0.000 0.000 0.202 61 D C 1.516 177.834 176.300 0.030 0.000 0.970 61 D CA 0.977 54.990 54.000 0.021 0.000 0.837 61 D CB 0.189 40.995 40.800 0.011 0.000 0.981 61 D HN 0.259 nan 8.370 nan 0.000 0.475 62 E N 0.430 120.644 120.200 0.023 0.000 2.153 62 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 62 E C 1.974 178.591 176.600 0.030 0.000 0.988 62 E CA 0.842 57.252 56.400 0.017 0.000 0.811 62 E CB -0.011 29.693 29.700 0.007 0.000 0.746 62 E HN 0.200 nan 8.360 nan 0.000 0.466 63 A N 1.611 124.459 122.820 0.047 0.000 1.845 63 A HA -0.234 4.086 4.320 -0.000 0.000 0.215 63 A C 1.963 179.632 177.584 0.141 0.000 1.195 63 A CA 1.532 53.612 52.037 0.073 0.000 0.616 63 A CB -0.475 18.559 19.000 0.057 0.000 0.832 63 A HN 0.107 nan 8.150 nan 0.000 0.443 64 E N -0.568 119.717 120.200 0.142 0.000 2.265 64 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 64 E C 1.984 178.713 176.600 0.215 0.000 0.996 64 E CA 1.434 57.974 56.400 0.233 0.000 0.832 64 E CB -0.062 29.726 29.700 0.146 0.000 0.756 64 E HN 0.718 nan 8.360 nan 0.000 0.491 65 K N 0.506 120.981 120.400 0.125 0.000 2.167 65 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 65 K C 1.761 178.425 176.600 0.107 0.000 1.052 65 K CA 0.755 57.094 56.287 0.087 0.000 0.956 65 K CB 0.067 32.591 32.500 0.040 0.000 0.735 65 K HN 0.082 nan 8.250 nan 0.000 0.451 66 L N 0.172 121.458 121.223 0.105 0.000 2.109 66 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 66 L C 2.353 179.404 176.870 0.300 0.000 1.086 66 L CA 0.484 55.375 54.840 0.085 0.000 0.760 66 L CB -0.483 41.505 42.059 -0.118 0.000 0.910 66 L HN 0.162 nan 8.230 nan 0.000 0.437 67 F N 1.370 121.433 119.950 0.188 0.000 2.095 67 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 67 F C 2.480 178.494 175.800 0.357 0.000 1.104 67 F CA 1.588 59.770 58.000 0.304 0.000 1.232 67 F CB -0.727 38.433 39.000 0.267 0.000 0.987 67 F HN 0.155 nan 8.300 nan 0.000 0.475 68 N N 0.326 119.188 118.700 0.270 0.000 2.104 68 N HA -0.215 4.524 4.740 -0.000 0.000 0.190 68 N C 1.803 177.407 175.510 0.156 0.000 1.024 68 N CA 1.736 54.896 53.050 0.184 0.000 0.853 68 N CB -0.175 38.365 38.487 0.089 0.000 1.008 68 N HN 0.537 nan 8.380 nan 0.000 0.424 69 Q N 0.117 120.009 119.800 0.153 0.000 2.084 69 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 69 Q C 1.203 177.282 176.000 0.132 0.000 0.978 69 Q CA 1.088 56.964 55.803 0.122 0.000 0.844 69 Q CB -0.161 28.644 28.738 0.111 0.000 0.898 69 Q HN 0.387 nan 8.270 nan 0.000 0.426 70 D N 0.456 120.983 120.400 0.211 0.000 2.117 70 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 70 D C 2.093 178.508 176.300 0.192 0.000 0.987 70 D CA 0.764 54.879 54.000 0.192 0.000 0.829 70 D CB -0.130 40.850 40.800 0.301 0.000 0.961 70 D HN 0.021 nan 8.370 nan 0.000 0.460 71 V N 1.044 121.086 119.914 0.213 0.000 2.261 71 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 71 V C 2.166 178.260 176.094 -0.001 0.000 1.047 71 V CA 2.059 64.374 62.300 0.025 0.000 1.015 71 V CB -0.515 31.027 31.823 -0.470 0.000 0.642 71 V HN 0.127 nan 8.190 nan 0.000 0.446 72 D N 0.074 120.489 120.400 0.024 0.000 2.123 72 D HA -0.177 4.462 4.640 -0.000 0.000 0.196 72 D C 2.088 178.392 176.300 0.006 0.000 0.992 72 D CA 1.563 55.576 54.000 0.022 0.000 0.833 72 D CB -0.170 40.658 40.800 0.046 0.000 0.954 72 D HN 0.383 nan 8.370 nan 0.000 0.455 73 A N 0.523 123.354 122.820 0.017 0.000 1.883 73 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 73 A C 2.413 179.983 177.584 -0.023 0.000 1.186 73 A CA 2.348 54.382 52.037 -0.006 0.000 0.624 73 A CB -1.248 17.747 19.000 -0.010 0.000 0.822 73 A HN 0.359 nan 8.150 nan 0.000 0.444 74 A N -0.456 122.362 122.820 -0.003 0.000 1.865 74 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 74 A C 2.225 179.776 177.584 -0.056 0.000 1.191 74 A CA 2.049 54.084 52.037 -0.004 0.000 0.623 74 A CB -1.184 17.873 19.000 0.095 0.000 0.826 74 A HN 0.516 nan 8.150 nan 0.000 0.444 75 V N 0.081 119.953 119.914 -0.071 0.000 2.392 75 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 75 V C 2.626 178.629 176.094 -0.152 0.000 1.059 75 V CA 2.344 64.555 62.300 -0.148 0.000 1.051 75 V CB -0.945 30.820 31.823 -0.097 0.000 0.658 75 V HN 0.517 nan 8.190 nan 0.000 0.455 76 R N 0.208 120.657 120.500 -0.085 0.000 2.081 76 R HA -0.084 4.255 4.340 -0.000 0.000 0.235 76 R C 2.550 178.802 176.300 -0.079 0.000 1.131 76 R CA 1.442 57.500 56.100 -0.071 0.000 0.960 76 R CB -0.866 29.410 30.300 -0.040 0.000 0.856 76 R HN 0.589 nan 8.270 nan 0.000 0.436 77 G N 1.196 109.952 108.800 -0.073 0.000 2.442 77 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.219 77 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.219 77 G C 1.446 176.297 174.900 -0.082 0.000 1.141 77 G CA 0.642 45.704 45.100 -0.064 0.000 0.763 77 G HN 0.165 nan 8.290 nan 0.000 0.554 78 I N 0.255 120.747 120.570 -0.130 0.000 2.179 78 I HA -0.112 4.058 4.170 -0.000 0.000 0.242 78 I C 2.602 178.620 176.117 -0.165 0.000 1.088 78 I CA 0.757 61.954 61.300 -0.172 0.000 1.357 78 I CB -0.148 37.655 38.000 -0.328 0.000 1.051 78 I HN 0.112 nan 8.210 nan 0.000 0.409 79 L N 0.443 121.552 121.223 -0.189 0.000 2.275 79 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 79 L C 2.496 179.331 176.870 -0.059 0.000 1.119 79 L CA 0.789 55.556 54.840 -0.121 0.000 0.790 79 L CB -0.500 41.495 42.059 -0.106 0.000 0.919 79 L HN 0.295 nan 8.230 nan 0.000 0.443 80 R N 0.168 120.634 120.500 -0.058 0.000 2.334 80 R HA 0.049 4.389 4.340 -0.000 0.000 0.216 80 R C 0.169 176.454 176.300 -0.026 0.000 0.905 80 R CA 0.073 56.153 56.100 -0.034 0.000 1.064 80 R CB -0.014 30.268 30.300 -0.030 0.000 1.046 80 R HN 0.219 nan 8.270 nan 0.000 0.508 81 N N 0.563 119.245 118.700 -0.030 0.000 2.421 81 N HA 0.164 4.903 4.740 -0.000 0.000 0.285 81 N C 0.233 175.740 175.510 -0.004 0.000 1.027 81 N CA 0.273 53.313 53.050 -0.016 0.000 0.918 81 N CB 1.985 40.462 38.487 -0.017 0.000 1.152 81 N HN 0.150 nan 8.380 nan 0.000 0.485 82 A N 4.117 126.938 122.820 0.001 0.000 2.015 82 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 82 A C 1.838 179.430 177.584 0.014 0.000 1.163 82 A CA 1.360 53.402 52.037 0.008 0.000 0.646 82 A CB 0.007 19.011 19.000 0.006 0.000 0.806 82 A HN 0.754 nan 8.150 nan 0.000 0.448 83 K N -0.706 119.703 120.400 0.014 0.000 2.211 83 K HA 0.254 4.574 4.320 -0.000 0.000 0.201 83 K C 1.644 178.262 176.600 0.030 0.000 1.052 83 K CA 0.500 56.799 56.287 0.021 0.000 0.973 83 K CB -0.082 32.430 32.500 0.021 0.000 0.766 83 K HN 0.416 nan 8.250 nan 0.000 0.466 84 L N 0.730 121.969 121.223 0.027 0.000 2.127 84 L HA -0.045 4.294 4.340 -0.000 0.000 0.203 84 L C 2.439 179.348 176.870 0.066 0.000 1.080 84 L CA 0.924 55.786 54.840 0.038 0.000 0.768 84 L CB -0.287 41.777 42.059 0.008 0.000 0.924 84 L HN 0.090 nan 8.230 nan 0.000 0.444 85 K N 0.382 120.809 120.400 0.045 0.000 2.020 85 K HA -0.196 4.124 4.320 -0.000 0.000 0.212 85 K C -0.482 176.193 176.600 0.126 0.000 1.050 85 K CA 1.909 58.242 56.287 0.077 0.000 0.929 85 K CB -0.851 31.674 32.500 0.041 0.000 0.714 85 K HN 0.169 nan 8.250 nan 0.000 0.443 86 P HA -0.156 nan 4.420 nan 0.000 0.216 86 P C 1.489 178.844 177.300 0.092 0.000 1.153 86 P CA 1.174 64.319 63.100 0.074 0.000 0.858 86 P CB -0.061 31.666 31.700 0.046 0.000 0.789 87 V N -1.254 118.722 119.914 0.103 0.000 2.295 87 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 87 V C 2.503 178.704 176.094 0.177 0.000 1.049 87 V CA 1.818 64.189 62.300 0.118 0.000 1.024 87 V CB -1.534 30.350 31.823 0.102 0.000 0.648 87 V HN -0.004 nan 8.190 nan 0.000 0.447 88 Y N 1.481 121.815 120.300 0.055 0.000 2.145 88 Y HA -0.232 4.318 4.550 -0.000 0.000 0.286 88 Y C 2.420 178.353 175.900 0.055 0.000 1.145 88 Y CA 1.954 60.090 58.100 0.059 0.000 1.148 88 Y CB -0.384 38.101 38.460 0.042 0.000 0.981 88 Y HN 0.313 nan 8.280 nan 0.000 0.507 89 D N -0.751 119.743 120.400 0.157 0.000 2.182 89 D HA -0.193 4.447 4.640 -0.000 0.000 0.201 89 D C 2.345 178.644 176.300 -0.002 0.000 0.986 89 D CA 1.717 55.748 54.000 0.052 0.000 0.847 89 D CB -0.488 40.367 40.800 0.092 0.000 0.942 89 D HN 0.463 nan 8.370 nan 0.000 0.467 90 S N -0.684 115.037 115.700 0.035 0.000 2.527 90 S HA 0.024 4.494 4.470 -0.000 0.000 0.222 90 S C 0.939 175.585 174.600 0.077 0.000 0.985 90 S CA -0.208 58.022 58.200 0.051 0.000 0.921 90 S CB -0.020 63.221 63.200 0.067 0.000 0.772 90 S HN 0.065 nan 8.310 nan 0.000 0.529 91 L N 2.249 123.496 121.223 0.040 0.000 2.399 91 L HA 0.466 4.806 4.340 -0.000 0.000 0.265 91 L C 0.143 176.973 176.870 -0.067 0.000 1.089 91 L CA -0.987 53.881 54.840 0.048 0.000 0.802 91 L CB 0.877 42.956 42.059 0.033 0.000 1.180 91 L HN 0.342 nan 8.230 nan 0.000 0.454 92 D N 0.242 120.592 120.400 -0.082 0.000 2.411 92 D HA 0.316 4.955 4.640 -0.000 0.000 0.251 92 D C 0.930 177.134 176.300 -0.160 0.000 1.201 92 D CA -0.137 53.794 54.000 -0.115 0.000 0.996 92 D CB 0.909 41.638 40.800 -0.118 0.000 1.101 92 D HN 0.533 nan 8.370 nan 0.000 0.504 93 A N 0.072 122.815 122.820 -0.129 0.000 1.948 93 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 93 A C 2.096 179.605 177.584 -0.126 0.000 1.177 93 A CA 1.841 53.818 52.037 -0.101 0.000 0.636 93 A CB -1.092 17.887 19.000 -0.036 0.000 0.815 93 A HN 0.423 nan 8.150 nan 0.000 0.449 94 V N -0.258 119.510 119.914 -0.243 0.000 2.346 94 V HA -0.197 3.923 4.120 -0.000 0.000 0.244 94 V C 2.537 178.328 176.094 -0.506 0.000 1.037 94 V CA 1.952 63.953 62.300 -0.497 0.000 1.029 94 V CB -0.770 30.596 31.823 -0.761 0.000 0.663 94 V HN 0.533 nan 8.190 nan 0.000 0.454 95 R N 0.067 120.325 120.500 -0.404 0.000 2.152 95 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 95 R C 2.434 178.616 176.300 -0.196 0.000 1.117 95 R CA 1.120 57.017 56.100 -0.339 0.000 0.981 95 R CB -0.358 29.805 30.300 -0.228 0.000 0.870 95 R HN 0.498 nan 8.270 nan 0.000 0.451 96 R N 0.586 120.994 120.500 -0.153 0.000 2.096 96 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 96 R C 2.326 178.633 176.300 0.011 0.000 1.127 96 R CA 1.321 57.387 56.100 -0.056 0.000 0.968 96 R CB -0.356 29.828 30.300 -0.194 0.000 0.861 96 R HN 0.191 nan 8.270 nan 0.000 0.440 97 A N 1.234 124.010 122.820 -0.073 0.000 1.972 97 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 97 A C 2.341 179.847 177.584 -0.131 0.000 1.169 97 A CA 1.626 53.642 52.037 -0.036 0.000 0.635 97 A CB -0.541 18.533 19.000 0.124 0.000 0.810 97 A HN 0.394 nan 8.150 nan 0.000 0.446 98 A N -0.679 121.933 122.820 -0.346 0.000 1.930 98 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 98 A C 2.089 179.498 177.584 -0.292 0.000 1.175 98 A CA 1.604 53.293 52.037 -0.580 0.000 0.627 98 A CB -0.505 17.623 19.000 -1.453 0.000 0.815 98 A HN 0.579 nan 8.150 nan 0.000 0.443 99 L N 0.044 121.250 121.223 -0.028 0.000 2.056 99 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 99 L C 2.198 179.134 176.870 0.109 0.000 1.078 99 L CA 1.626 56.602 54.840 0.226 0.000 0.749 99 L CB -0.467 41.790 42.059 0.330 0.000 0.901 99 L HN 0.429 nan 8.230 nan 0.000 0.433 100 I N -0.300 120.323 120.570 0.089 0.000 2.208 100 I HA -0.312 3.857 4.170 -0.000 0.000 0.245 100 I C 2.385 178.545 176.117 0.070 0.000 1.097 100 I CA 1.326 62.662 61.300 0.060 0.000 1.363 100 I CB -0.674 37.346 38.000 0.033 0.000 1.051 100 I HN 0.425 nan 8.210 nan 0.000 0.413 101 N N 1.421 120.142 118.700 0.036 0.000 2.061 101 N HA -0.219 4.521 4.740 -0.000 0.000 0.193 101 N C 1.951 177.546 175.510 0.141 0.000 1.030 101 N CA 1.926 55.018 53.050 0.070 0.000 0.856 101 N CB -0.149 38.369 38.487 0.052 0.000 1.023 101 N HN 0.293 nan 8.380 nan 0.000 0.424 102 M N -0.110 119.526 119.600 0.060 0.000 2.108 102 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 102 M C 2.222 178.511 176.300 -0.017 0.000 1.066 102 M CA 1.192 56.450 55.300 -0.069 0.000 1.107 102 M CB -0.217 32.200 32.600 -0.304 0.000 1.356 102 M HN -0.044 nan 8.290 nan 0.000 0.406 103 V N -0.298 119.631 119.914 0.026 0.000 2.358 103 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 103 V C 2.121 178.268 176.094 0.089 0.000 1.047 103 V CA 1.697 64.016 62.300 0.032 0.000 1.035 103 V CB -0.797 31.038 31.823 0.019 0.000 0.658 103 V HN 0.353 nan 8.190 nan 0.000 0.452 104 F N 0.919 120.872 119.950 0.005 0.000 2.126 104 F HA -0.262 4.265 4.527 -0.000 0.000 0.299 104 F C 2.594 178.433 175.800 0.065 0.000 1.096 104 F CA 2.445 60.467 58.000 0.038 0.000 1.255 104 F CB -0.253 38.783 39.000 0.059 0.000 0.997 104 F HN 0.161 nan 8.300 nan 0.000 0.479 105 Q N 0.100 120.122 119.800 0.369 0.000 2.049 105 Q HA -0.182 4.158 4.340 -0.000 0.000 0.198 105 Q C 1.922 178.016 176.000 0.156 0.000 0.971 105 Q CA 2.151 58.134 55.803 0.300 0.000 0.833 105 Q CB -0.137 28.791 28.738 0.316 0.000 0.896 105 Q HN 0.615 nan 8.270 nan 0.000 0.434 106 M N -2.354 117.306 119.600 0.100 0.000 2.313 106 M HA 0.424 4.904 4.480 -0.000 0.000 0.273 106 M C 0.369 176.691 176.300 0.036 0.000 1.049 106 M CA 0.460 55.804 55.300 0.073 0.000 1.004 106 M CB 1.437 34.086 32.600 0.082 0.000 1.461 106 M HN 0.137 nan 8.290 nan 0.000 0.514 107 G N 2.517 111.322 108.800 0.008 0.000 2.712 107 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.686 107 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.686 107 G C 0.030 174.929 174.900 -0.002 0.000 1.321 107 G CA 0.085 45.178 45.100 -0.012 0.000 0.813 107 G HN 0.666 nan 8.290 nan 0.000 0.599 108 E N -0.287 119.905 120.200 -0.013 0.000 2.070 108 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 108 E C 2.270 178.875 176.600 0.008 0.000 1.004 108 E CA 2.394 58.788 56.400 -0.010 0.000 0.805 108 E CB -0.422 29.265 29.700 -0.023 0.000 0.744 108 E HN 0.623 nan 8.360 nan 0.000 0.451 109 T N 0.130 114.689 114.554 0.009 0.000 2.746 109 T HA -0.093 4.256 4.350 -0.000 0.000 0.267 109 T C 1.777 176.500 174.700 0.039 0.000 1.039 109 T CA 1.302 63.412 62.100 0.016 0.000 1.142 109 T CB -0.648 68.224 68.868 0.007 0.000 0.866 109 T HN 0.465 nan 8.240 nan 0.000 0.444 110 G N 1.174 110.007 108.800 0.054 0.000 2.414 110 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.215 110 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.215 110 G C 1.706 176.727 174.900 0.202 0.000 1.188 110 G CA 0.832 45.991 45.100 0.098 0.000 0.783 110 G HN 0.438 nan 8.290 nan 0.000 0.537 111 V N 1.784 121.792 119.914 0.157 0.000 2.407 111 V HA -0.139 3.980 4.120 -0.000 0.000 0.248 111 V C 3.304 179.528 176.094 0.216 0.000 1.055 111 V CA 1.848 64.246 62.300 0.164 0.000 1.049 111 V CB -0.920 30.873 31.823 -0.051 0.000 0.662 111 V HN 0.463 nan 8.190 nan 0.000 0.455 112 A N 0.676 123.564 122.820 0.113 0.000 2.076 112 A HA -0.056 4.264 4.320 -0.000 0.000 0.220 112 A C 2.144 179.778 177.584 0.083 0.000 1.160 112 A CA 1.602 53.686 52.037 0.079 0.000 0.653 112 A CB -0.810 18.212 19.000 0.038 0.000 0.801 112 A HN 0.584 nan 8.150 nan 0.000 0.455 113 G N -2.349 106.500 108.800 0.082 0.000 3.262 113 G HA2 0.271 4.230 3.960 -0.000 0.000 0.228 113 G HA3 0.271 4.230 3.960 -0.000 0.000 0.228 113 G C 0.160 175.006 174.900 -0.090 0.000 1.197 113 G CA -0.203 44.888 45.100 -0.016 0.000 0.819 113 G HN 0.344 nan 8.290 nan 0.000 0.531 114 F N 1.326 121.251 119.950 -0.041 0.000 2.974 114 F HA 0.223 4.750 4.527 -0.000 0.000 0.292 114 F C 2.056 177.832 175.800 -0.041 0.000 1.209 114 F CA -0.385 57.589 58.000 -0.044 0.000 1.366 114 F CB -0.224 38.727 39.000 -0.082 0.000 1.033 114 F HN -0.018 nan 8.300 nan 0.000 0.516 115 T N 0.335 114.920 114.554 0.052 0.000 2.464 115 T HA -0.357 3.993 4.350 -0.000 0.000 0.245 115 T C 1.982 176.699 174.700 0.028 0.000 1.298 115 T CA 2.371 64.487 62.100 0.026 0.000 1.152 115 T CB -0.184 68.679 68.868 -0.007 0.000 0.854 115 T HN 0.342 nan 8.240 nan 0.000 0.428 116 N N 0.622 119.334 118.700 0.021 0.000 2.166 116 N HA -0.023 4.717 4.740 -0.000 0.000 0.186 116 N C 2.197 177.719 175.510 0.021 0.000 1.019 116 N CA 1.127 54.186 53.050 0.015 0.000 0.856 116 N CB -0.593 37.900 38.487 0.009 0.000 0.993 116 N HN 0.322 nan 8.380 nan 0.000 0.426 117 S N 1.034 116.771 115.700 0.062 0.000 2.368 117 S HA 0.076 4.546 4.470 -0.000 0.000 0.224 117 S C 2.119 176.701 174.600 -0.029 0.000 1.029 117 S CA 0.470 58.691 58.200 0.035 0.000 0.988 117 S CB -0.169 63.095 63.200 0.107 0.000 0.838 117 S HN 0.223 nan 8.310 nan 0.000 0.462 118 L N 1.316 122.541 121.223 0.003 0.000 2.083 118 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 118 L C 2.691 179.545 176.870 -0.026 0.000 1.083 118 L CA 1.357 56.184 54.840 -0.021 0.000 0.752 118 L CB -0.455 41.615 42.059 0.019 0.000 0.899 118 L HN 0.289 nan 8.230 nan 0.000 0.433 119 R N 0.470 120.959 120.500 -0.019 0.000 2.081 119 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 119 R C 2.236 178.499 176.300 -0.061 0.000 1.131 119 R CA 1.588 57.669 56.100 -0.032 0.000 0.960 119 R CB -0.245 30.040 30.300 -0.024 0.000 0.856 119 R HN 0.247 nan 8.270 nan 0.000 0.436 120 M N 0.604 120.165 119.600 -0.064 0.000 2.229 120 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 120 M C 2.092 178.303 176.300 -0.148 0.000 1.063 120 M CA 1.386 56.626 55.300 -0.100 0.000 1.114 120 M CB -0.020 32.536 32.600 -0.074 0.000 1.387 120 M HN 0.202 nan 8.290 nan 0.000 0.420 121 L N -0.729 120.435 121.223 -0.099 0.000 2.093 121 L HA -0.206 4.133 4.340 -0.000 0.000 0.208 121 L C 2.534 179.367 176.870 -0.060 0.000 1.085 121 L CA 1.260 56.074 54.840 -0.045 0.000 0.755 121 L CB -0.590 41.455 42.059 -0.024 0.000 0.904 121 L HN 0.356 nan 8.230 nan 0.000 0.435 122 Q N 0.023 119.790 119.800 -0.055 0.000 2.224 122 Q HA -0.201 4.138 4.340 -0.000 0.000 0.203 122 Q C 1.732 177.667 176.000 -0.109 0.000 0.970 122 Q CA 1.166 56.943 55.803 -0.043 0.000 0.865 122 Q CB 0.195 28.919 28.738 -0.022 0.000 0.922 122 Q HN 0.559 nan 8.270 nan 0.000 0.445 123 Q N -0.190 119.510 119.800 -0.167 0.000 2.320 123 Q HA 0.064 4.404 4.340 -0.000 0.000 0.201 123 Q C -0.531 175.261 176.000 -0.347 0.000 0.910 123 Q CA 0.104 55.788 55.803 -0.198 0.000 0.946 123 Q CB 0.466 29.111 28.738 -0.156 0.000 1.062 123 Q HN 0.156 nan 8.270 nan 0.000 0.503 124 K N 0.283 120.339 120.400 -0.574 0.000 3.192 124 K HA -0.193 4.127 4.320 -0.000 0.000 0.278 124 K C -0.587 175.239 176.600 -1.291 0.000 1.164 124 K CA 0.499 56.058 56.287 -1.213 0.000 0.816 124 K CB -1.345 30.690 32.500 -0.776 0.000 1.256 124 K HN 0.212 nan 8.250 nan 0.000 0.497 125 R N 0.518 120.551 120.500 -0.779 0.000 3.171 125 R HA 0.121 4.461 4.340 -0.000 0.000 0.241 125 R C 0.768 176.920 176.300 -0.247 0.000 1.421 125 R CA -0.338 55.487 56.100 -0.459 0.000 1.444 125 R CB -0.231 29.926 30.300 -0.239 0.000 1.247 125 R HN 0.265 nan 8.270 nan 0.000 0.636 126 W N 1.202 122.503 121.300 0.001 0.000 2.311 126 W HA -0.240 4.420 4.660 -0.000 0.000 0.326 126 W C 1.360 177.892 176.519 0.022 0.000 1.239 126 W CA 0.718 58.074 57.345 0.018 0.000 1.258 126 W CB -0.200 29.281 29.460 0.035 0.000 1.165 126 W HN 0.376 nan 8.180 nan 0.000 0.466 127 D N 0.587 121.127 120.400 0.233 0.000 2.218 127 D HA -0.169 4.471 4.640 -0.000 0.000 0.204 127 D C 1.613 177.965 176.300 0.086 0.000 0.976 127 D CA 1.706 55.790 54.000 0.140 0.000 0.853 127 D CB -0.554 40.305 40.800 0.098 0.000 0.939 127 D HN 0.536 nan 8.370 nan 0.000 0.481 128 E N 1.337 121.568 120.200 0.051 0.000 2.158 128 E HA 0.029 4.378 4.350 -0.000 0.000 0.191 128 E C 2.224 178.842 176.600 0.032 0.000 0.982 128 E CA 0.653 57.066 56.400 0.021 0.000 0.823 128 E CB -0.079 29.612 29.700 -0.015 0.000 0.766 128 E HN 0.179 nan 8.360 nan 0.000 0.468 129 A N 2.154 125.001 122.820 0.045 0.000 1.877 129 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 129 A C 2.501 180.129 177.584 0.074 0.000 1.186 129 A CA 1.720 53.779 52.037 0.037 0.000 0.620 129 A CB -0.760 18.260 19.000 0.033 0.000 0.822 129 A HN 0.292 nan 8.150 nan 0.000 0.443 130 A N -0.596 122.297 122.820 0.121 0.000 1.865 130 A HA -0.062 4.257 4.320 -0.000 0.000 0.217 130 A C 2.229 179.864 177.584 0.085 0.000 1.191 130 A CA 1.903 54.024 52.037 0.139 0.000 0.623 130 A CB -1.124 17.969 19.000 0.155 0.000 0.826 130 A HN 0.442 nan 8.150 nan 0.000 0.444 131 V N 1.169 121.116 119.914 0.054 0.000 2.469 131 V HA -0.269 3.851 4.120 -0.000 0.000 0.251 131 V C 2.452 178.556 176.094 0.017 0.000 1.064 131 V CA 2.185 64.495 62.300 0.017 0.000 1.066 131 V CB -0.912 30.919 31.823 0.012 0.000 0.667 131 V HN 0.734 nan 8.190 nan 0.000 0.461 132 N N -0.019 118.708 118.700 0.045 0.000 2.171 132 N HA -0.079 4.660 4.740 -0.000 0.000 0.184 132 N C 1.839 177.420 175.510 0.118 0.000 1.021 132 N CA 1.123 54.209 53.050 0.061 0.000 0.854 132 N CB 0.028 38.548 38.487 0.056 0.000 0.994 132 N HN 0.421 nan 8.380 nan 0.000 0.426 133 L N 0.922 122.247 121.223 0.169 0.000 2.141 133 L HA -0.048 4.291 4.340 -0.000 0.000 0.209 133 L C 2.452 179.500 176.870 0.297 0.000 1.094 133 L CA 0.970 56.006 54.840 0.327 0.000 0.763 133 L CB -0.336 41.965 42.059 0.403 0.000 0.908 133 L HN 0.129 nan 8.230 nan 0.000 0.437 134 A N 0.536 123.380 122.820 0.040 0.000 2.172 134 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 134 A C 1.707 179.077 177.584 -0.356 0.000 1.154 134 A CA 1.073 52.873 52.037 -0.396 0.000 0.701 134 A CB -0.375 18.339 19.000 -0.477 0.000 0.789 134 A HN 0.503 nan 8.150 nan 0.000 0.465 135 K N 0.554 120.925 120.400 -0.050 0.000 2.498 135 K HA 0.204 4.524 4.320 -0.000 0.000 0.207 135 K C 0.167 176.836 176.600 0.114 0.000 1.033 135 K CA 0.283 56.572 56.287 0.002 0.000 1.138 135 K CB 0.441 32.937 32.500 -0.006 0.000 0.860 135 K HN 0.345 nan 8.250 nan 0.000 0.490 136 S N 0.661 116.507 115.700 0.243 0.000 2.669 136 S HA 0.212 4.681 4.470 -0.000 0.000 0.270 136 S C 1.102 175.888 174.600 0.309 0.000 1.225 136 S CA -0.939 57.448 58.200 0.312 0.000 0.991 136 S CB 1.887 65.448 63.200 0.601 0.000 0.987 136 S HN 0.433 nan 8.310 nan 0.000 0.552 137 R N -0.339 120.314 120.500 0.254 0.000 2.148 137 R HA -0.061 4.279 4.340 -0.000 0.000 0.223 137 R C 1.857 178.339 176.300 0.304 0.000 1.088 137 R CA 1.058 57.289 56.100 0.219 0.000 0.985 137 R CB -0.559 29.827 30.300 0.143 0.000 0.880 137 R HN 0.806 nan 8.270 nan 0.000 0.451 138 W N 0.805 122.243 121.300 0.231 0.000 2.335 138 W HA -0.281 4.379 4.660 -0.000 0.000 0.311 138 W C 1.701 178.331 176.519 0.186 0.000 1.213 138 W CA 1.691 59.179 57.345 0.239 0.000 1.274 138 W CB -0.770 28.920 29.460 0.382 0.000 1.148 138 W HN 0.199 nan 8.180 nan 0.000 0.498 139 Y N 1.649 121.965 120.300 0.026 0.000 2.224 139 Y HA -0.224 4.326 4.550 -0.001 0.000 0.289 139 Y C 2.071 177.877 175.900 -0.157 0.000 1.146 139 Y CA 2.707 60.655 58.100 -0.255 0.000 1.182 139 Y CB -0.930 37.482 38.460 -0.081 0.000 0.983 139 Y HN 0.075 nan 8.280 nan 0.000 0.524 140 N N -0.833 117.942 118.700 0.125 0.000 2.270 140 N HA -0.163 4.577 4.740 -0.000 0.000 0.181 140 N C 1.664 177.142 175.510 -0.053 0.000 1.016 140 N CA 0.949 54.035 53.050 0.059 0.000 0.870 140 N CB -0.078 38.477 38.487 0.113 0.000 0.979 140 N HN 0.265 nan 8.380 nan 0.000 0.431 141 Q N -0.030 119.748 119.800 -0.037 0.000 2.046 141 Q HA -0.007 4.332 4.340 -0.000 0.000 0.200 141 Q C 0.694 176.630 176.000 -0.106 0.000 0.975 141 Q CA 1.275 57.058 55.803 -0.033 0.000 0.836 141 Q CB -0.390 28.380 28.738 0.054 0.000 0.896 141 Q HN 0.452 nan 8.270 nan 0.000 0.428 142 T N -2.789 111.629 114.554 -0.226 0.000 3.504 142 T HA 0.338 4.688 4.350 -0.000 0.000 0.286 142 T C -2.401 172.011 174.700 -0.480 0.000 1.530 142 T CA -1.607 60.334 62.100 -0.264 0.000 1.652 142 T CB 1.291 70.056 68.868 -0.171 0.000 0.895 142 T HN -0.102 nan 8.240 nan 0.000 0.674 143 P HA -0.124 nan 4.420 nan 0.000 0.215 143 P C 1.503 178.461 177.300 -0.570 0.000 1.157 143 P CA 1.181 63.822 63.100 -0.765 0.000 0.874 143 P CB 0.142 31.528 31.700 -0.523 0.000 0.790 144 N N -0.480 118.020 118.700 -0.333 0.000 2.018 144 N HA -0.185 4.555 4.740 -0.000 0.000 0.196 144 N C 1.919 177.289 175.510 -0.233 0.000 1.043 144 N CA 1.183 54.093 53.050 -0.233 0.000 0.856 144 N CB -0.882 37.511 38.487 -0.157 0.000 1.042 144 N HN 0.121 nan 8.380 nan 0.000 0.423 145 R N 0.727 121.098 120.500 -0.215 0.000 2.070 145 R HA -0.035 4.304 4.340 -0.000 0.000 0.233 145 R C 2.045 178.239 176.300 -0.177 0.000 1.137 145 R CA 1.456 57.480 56.100 -0.128 0.000 0.945 145 R CB -0.368 29.910 30.300 -0.035 0.000 0.845 145 R HN 0.220 nan 8.270 nan 0.000 0.430 146 A N 1.227 123.763 122.820 -0.473 0.000 1.917 146 A HA -0.226 4.093 4.320 -0.000 0.000 0.219 146 A C 2.088 179.499 177.584 -0.288 0.000 1.182 146 A CA 1.771 53.337 52.037 -0.786 0.000 0.633 146 A CB -0.428 17.648 19.000 -1.541 0.000 0.819 146 A HN 0.343 nan 8.150 nan 0.000 0.448 147 K N -0.775 119.483 120.400 -0.237 0.000 2.063 147 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 147 K C 2.354 178.950 176.600 -0.007 0.000 1.048 147 K CA 1.595 57.874 56.287 -0.012 0.000 0.928 147 K CB -0.149 32.323 32.500 -0.046 0.000 0.713 147 K HN 0.469 nan 8.250 nan 0.000 0.442 148 R N -0.046 120.401 120.500 -0.088 0.000 2.090 148 R HA -0.063 4.277 4.340 -0.000 0.000 0.228 148 R C 2.262 178.605 176.300 0.071 0.000 1.110 148 R CA 1.034 57.047 56.100 -0.144 0.000 0.973 148 R CB -0.303 29.695 30.300 -0.504 0.000 0.869 148 R HN 0.016 nan 8.270 nan 0.000 0.440 149 V N 1.591 121.606 119.914 0.169 0.000 2.295 149 V HA -0.235 3.884 4.120 -0.000 0.000 0.246 149 V C 2.277 178.492 176.094 0.201 0.000 1.049 149 V CA 1.731 64.165 62.300 0.222 0.000 1.024 149 V CB -0.360 31.715 31.823 0.420 0.000 0.648 149 V HN 0.240 nan 8.190 nan 0.000 0.447 150 I N -0.053 120.717 120.570 0.332 0.000 2.226 150 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 150 I C 2.523 178.780 176.117 0.234 0.000 1.100 150 I CA 1.852 63.385 61.300 0.388 0.000 1.374 150 I CB -0.616 37.593 38.000 0.349 0.000 1.057 150 I HN 0.303 nan 8.210 nan 0.000 0.413 151 T N 0.011 114.646 114.554 0.135 0.000 2.803 151 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 151 T C 1.857 176.568 174.700 0.017 0.000 1.052 151 T CA 1.939 64.080 62.100 0.069 0.000 1.136 151 T CB -0.345 68.540 68.868 0.029 0.000 0.864 151 T HN 0.415 nan 8.240 nan 0.000 0.467 152 T N 1.635 116.182 114.554 -0.011 0.000 2.737 152 T HA -0.016 4.334 4.350 -0.000 0.000 0.265 152 T C 1.564 176.111 174.700 -0.255 0.000 1.038 152 T CA 0.922 62.913 62.100 -0.181 0.000 1.144 152 T CB -0.478 68.254 68.868 -0.226 0.000 0.866 152 T HN 0.259 nan 8.240 nan 0.000 0.434 153 F N 1.452 121.342 119.950 -0.100 0.000 2.134 153 F HA 0.043 4.569 4.527 -0.000 0.000 0.299 153 F C 2.601 178.276 175.800 -0.208 0.000 1.097 153 F CA 0.727 58.639 58.000 -0.147 0.000 1.264 153 F CB -0.503 38.514 39.000 0.029 0.000 1.001 153 F HN -0.009 nan 8.300 nan 0.000 0.479 154 R N 0.046 120.628 120.500 0.136 0.000 2.070 154 R HA -0.170 4.169 4.340 -0.000 0.000 0.233 154 R C 2.147 178.403 176.300 -0.073 0.000 1.137 154 R CA 2.307 58.463 56.100 0.094 0.000 0.945 154 R CB -0.525 29.852 30.300 0.128 0.000 0.845 154 R HN 0.417 nan 8.270 nan 0.000 0.430 155 T N -4.048 110.433 114.554 -0.121 0.000 3.051 155 T HA 0.187 4.537 4.350 -0.000 0.000 0.255 155 T C 1.280 175.817 174.700 -0.271 0.000 1.085 155 T CA 0.513 62.522 62.100 -0.152 0.000 1.109 155 T CB 0.477 69.290 68.868 -0.091 0.000 0.921 155 T HN 0.450 nan 8.240 nan 0.000 0.488 156 G N 1.983 110.558 108.800 -0.375 0.000 2.198 156 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.260 156 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.260 156 G C 0.187 174.846 174.900 -0.402 0.000 1.025 156 G CA 0.688 45.518 45.100 -0.450 0.000 0.769 156 G HN 1.251 nan 8.290 nan 0.000 0.507 157 T N -4.694 109.653 114.554 -0.345 0.000 2.916 157 T HA 0.575 4.925 4.350 -0.000 0.000 0.292 157 T C 0.474 175.026 174.700 -0.246 0.000 1.064 157 T CA -0.611 61.326 62.100 -0.272 0.000 1.011 157 T CB 1.390 70.209 68.868 -0.082 0.000 1.152 157 T HN 0.275 nan 8.240 nan 0.000 0.510 158 W N 0.345 121.652 121.300 0.013 0.000 3.388 158 W HA 0.204 4.863 4.660 -0.001 0.000 0.324 158 W C 1.092 177.680 176.519 0.114 0.000 1.250 158 W CA -0.606 56.784 57.345 0.074 0.000 1.809 158 W CB 0.027 29.505 29.460 0.030 0.000 1.083 158 W HN 0.758 nan 8.180 nan 0.000 0.685 159 D N 1.014 121.546 120.400 0.221 0.000 2.133 159 D HA -0.261 4.379 4.640 -0.000 0.000 0.192 159 D C 2.237 178.602 176.300 0.110 0.000 1.001 159 D CA 2.045 56.126 54.000 0.135 0.000 0.844 159 D CB -0.655 40.183 40.800 0.062 0.000 0.944 159 D HN 0.201 nan 8.370 nan 0.000 0.447 160 A N -0.394 122.477 122.820 0.086 0.000 2.070 160 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 160 A C 1.513 178.982 177.584 -0.191 0.000 1.159 160 A CA 1.044 53.036 52.037 -0.074 0.000 0.656 160 A CB -0.691 18.209 19.000 -0.167 0.000 0.800 160 A HN 0.325 nan 8.150 nan 0.000 0.453 161 Y N -0.529 119.837 120.300 0.111 0.000 2.458 161 Y HA 0.249 4.799 4.550 -0.000 0.000 0.256 161 Y C 0.973 176.900 175.900 0.045 0.000 1.159 161 Y CA 0.091 58.241 58.100 0.083 0.000 1.261 161 Y CB 0.330 38.865 38.460 0.125 0.000 1.119 161 Y HN 0.135 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.498 120.400 0.164 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 162 K CA 0.000 56.347 56.287 0.100 0.000 0.838 162 K CB 0.000 32.566 32.500 0.110 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543