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 1re0_1_A DATA FIRST_RESID 18 DATA SEQUENCE MRILMVGLDA AGKTTILYKL KLGEIVTTIP TIGFNVETVE YKNISFTVWD DATA SEQUENCE VGGQDKIRPL WRHYFQNTQG LIFVVDSNDR ERVNEAREEL MRMLAEDELR DATA SEQUENCE DAVLLVFANK QDLPNAMNAA EITDKLGLHS LRHRNWYIQA TCATSGDGLY DATA SEQUENCE EGLDWLSNQL RN 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 18 M HA 0.000 nan 4.480 nan 0.000 0.227 18 M C 0.000 176.207 176.300 -0.155 0.000 1.140 18 M CA 0.000 55.235 55.300 -0.108 0.000 0.988 18 M CB 0.000 32.532 32.600 -0.114 0.000 1.302 19 R N 4.236 124.648 120.500 -0.148 0.000 2.460 19 R HA 0.824 5.165 4.340 0.002 0.000 0.303 19 R C -1.120 175.060 176.300 -0.200 0.000 0.968 19 R CA -0.859 55.142 56.100 -0.166 0.000 0.889 19 R CB 1.721 31.959 30.300 -0.102 0.000 1.123 19 R HN 0.466 nan 8.270 nan 0.000 0.455 20 I N 4.102 124.526 120.570 -0.243 0.000 2.533 20 I HA 0.357 4.528 4.170 0.002 0.000 0.290 20 I C -0.374 175.709 176.117 -0.056 0.000 1.056 20 I CA -0.677 60.514 61.300 -0.182 0.000 1.057 20 I CB 1.842 39.661 38.000 -0.301 0.000 1.240 20 I HN 0.483 nan 8.210 nan 0.000 0.423 21 L N 5.658 126.855 121.223 -0.043 0.000 2.322 21 L HA 0.587 4.928 4.340 0.002 0.000 0.279 21 L C -0.147 176.763 176.870 0.067 0.000 1.036 21 L CA -0.548 54.292 54.840 -0.001 0.000 0.807 21 L CB 2.009 43.975 42.059 -0.155 0.000 1.226 21 L HN 0.541 nan 8.230 nan 0.000 0.433 22 M N 5.139 124.810 119.600 0.118 0.000 2.078 22 M HA 0.509 4.990 4.480 0.002 0.000 0.320 22 M C -0.918 175.425 176.300 0.070 0.000 0.969 22 M CA -0.622 54.739 55.300 0.103 0.000 0.929 22 M CB 1.247 33.922 32.600 0.125 0.000 1.504 22 M HN 0.459 nan 8.290 nan 0.000 0.419 23 V N 2.136 122.066 119.914 0.027 0.000 3.166 23 V HA 1.150 5.271 4.120 0.002 0.000 0.317 23 V C -0.228 175.695 176.094 -0.285 0.000 1.136 23 V CA -0.095 62.197 62.300 -0.012 0.000 1.035 23 V CB 1.541 33.434 31.823 0.118 0.000 1.110 23 V HN 1.020 nan 8.190 nan 0.000 0.450 24 G N 0.365 108.987 108.800 -0.296 0.000 2.376 24 G HA2 0.372 4.333 3.960 0.002 0.000 0.302 24 G HA3 0.372 4.333 3.960 0.002 0.000 0.302 24 G C -1.306 173.479 174.900 -0.192 0.000 1.586 24 G CA -0.913 43.871 45.100 -0.526 0.000 0.907 24 G HN 0.978 nan 8.290 nan 0.000 0.655 25 L N 1.011 122.157 121.223 -0.127 0.000 2.479 25 L HA 0.172 4.513 4.340 0.002 0.000 0.270 25 L C 1.085 177.935 176.870 -0.034 0.000 1.236 25 L CA -0.368 54.463 54.840 -0.015 0.000 0.823 25 L CB 0.401 42.477 42.059 0.028 0.000 1.098 25 L HN 0.662 nan 8.230 nan 0.000 0.500 26 D N 1.345 121.740 120.400 -0.007 0.000 2.488 26 D HA 0.096 4.737 4.640 0.002 0.000 0.238 26 D C 0.691 176.979 176.300 -0.020 0.000 1.138 26 D CA 0.968 54.959 54.000 -0.014 0.000 0.873 26 D CB 0.850 41.649 40.800 -0.001 0.000 1.183 26 D HN 0.749 nan 8.370 nan 0.000 0.458 27 A N 2.489 125.292 122.820 -0.028 0.000 3.201 27 A HA -0.233 4.088 4.320 0.002 0.000 0.260 27 A C 1.574 179.138 177.584 -0.034 0.000 1.222 27 A CA 1.380 53.400 52.037 -0.029 0.000 1.124 27 A CB -2.042 16.946 19.000 -0.020 0.000 1.155 27 A HN 0.834 nan 8.150 nan 0.000 0.924 28 A N -1.160 121.632 122.820 -0.047 0.000 2.015 28 A HA 0.448 4.769 4.320 0.002 0.000 0.219 28 A C 2.546 180.100 177.584 -0.050 0.000 1.163 28 A CA 2.213 54.217 52.037 -0.056 0.000 0.646 28 A CB -0.507 18.430 19.000 -0.106 0.000 0.806 28 A HN 2.744 nan 8.150 nan 0.000 0.448 29 G N -1.394 107.376 108.800 -0.050 0.000 2.151 29 G HA2 -0.148 3.813 3.960 0.002 0.000 0.140 29 G HA3 -0.148 3.813 3.960 0.002 0.000 0.140 29 G C 0.705 175.581 174.900 -0.041 0.000 1.020 29 G CA 0.436 45.508 45.100 -0.047 0.000 0.688 29 G HN 0.414 nan 8.290 nan 0.000 0.500 30 K N -0.103 120.275 120.400 -0.037 0.000 2.002 30 K HA -0.065 4.256 4.320 0.002 0.000 0.209 30 K C 2.543 179.139 176.600 -0.008 0.000 1.048 30 K CA 1.906 58.181 56.287 -0.019 0.000 0.930 30 K CB -0.319 32.167 32.500 -0.023 0.000 0.714 30 K HN 0.285 nan 8.250 nan 0.000 0.438 31 T N 0.923 115.470 114.554 -0.012 0.000 2.708 31 T HA -0.134 4.217 4.350 0.002 0.000 0.266 31 T C 1.979 176.691 174.700 0.020 0.000 1.037 31 T CA 1.896 63.997 62.100 0.002 0.000 1.146 31 T CB -0.435 68.421 68.868 -0.019 0.000 0.865 31 T HN 0.292 nan 8.240 nan 0.000 0.435 32 T N 2.189 116.739 114.554 -0.007 0.000 2.720 32 T HA -0.003 4.348 4.350 0.002 0.000 0.268 32 T C 1.975 176.693 174.700 0.030 0.000 1.037 32 T CA 0.977 63.083 62.100 0.009 0.000 1.144 32 T CB -0.429 68.420 68.868 -0.031 0.000 0.864 32 T HN 0.333 nan 8.240 nan 0.000 0.444 33 I N 0.275 120.825 120.570 -0.032 0.000 2.226 33 I HA -0.118 4.053 4.170 0.002 0.000 0.245 33 I C 2.097 178.169 176.117 -0.075 0.000 1.100 33 I CA 1.043 62.286 61.300 -0.095 0.000 1.374 33 I CB -0.261 37.669 38.000 -0.118 0.000 1.057 33 I HN 0.159 nan 8.210 nan 0.000 0.413 34 L N -0.630 120.585 121.223 -0.013 0.000 2.376 34 L HA -0.192 4.150 4.340 0.002 0.000 0.219 34 L C 2.241 179.134 176.870 0.038 0.000 1.133 34 L CA 1.237 56.078 54.840 0.002 0.000 0.816 34 L CB -0.612 41.469 42.059 0.038 0.000 0.933 34 L HN 0.218 nan 8.230 nan 0.000 0.449 35 Y N 0.034 120.302 120.300 -0.052 0.000 2.153 35 Y HA -0.197 4.354 4.550 0.002 0.000 0.289 35 Y C 2.413 178.288 175.900 -0.041 0.000 1.127 35 Y CA 1.493 59.571 58.100 -0.037 0.000 1.131 35 Y CB 0.044 38.481 38.460 -0.037 0.000 0.995 35 Y HN -0.055 nan 8.280 nan 0.000 0.505 36 K N 0.501 120.857 120.400 -0.074 0.000 2.032 36 K HA -0.149 4.172 4.320 0.002 0.000 0.209 36 K C 2.186 178.690 176.600 -0.161 0.000 1.048 36 K CA 1.703 57.899 56.287 -0.152 0.000 0.927 36 K CB -0.952 31.485 32.500 -0.106 0.000 0.712 36 K HN 0.414 nan 8.250 nan 0.000 0.441 37 L N 0.869 121.989 121.223 -0.171 0.000 2.191 37 L HA -0.192 4.149 4.340 0.002 0.000 0.212 37 L C 2.352 179.186 176.870 -0.058 0.000 1.103 37 L CA 0.823 55.573 54.840 -0.150 0.000 0.769 37 L CB -0.381 41.539 42.059 -0.232 0.000 0.908 37 L HN 0.086 nan 8.230 nan 0.000 0.438 38 K N 0.669 121.013 120.400 -0.093 0.000 1.969 38 K HA -0.112 4.209 4.320 0.002 0.000 0.220 38 K C 1.494 178.052 176.600 -0.071 0.000 1.040 38 K CA 1.901 58.145 56.287 -0.071 0.000 0.981 38 K CB -0.326 32.110 32.500 -0.107 0.000 0.746 38 K HN 0.117 nan 8.250 nan 0.000 0.444 39 L N -2.892 118.239 121.223 -0.153 0.000 4.733 39 L HA -0.263 4.078 4.340 0.002 0.000 0.388 39 L C 0.953 177.786 176.870 -0.062 0.000 0.773 39 L CA 0.746 55.519 54.840 -0.110 0.000 2.353 39 L CB -2.300 39.731 42.059 -0.045 0.000 1.139 39 L HN 0.434 nan 8.230 nan 0.000 0.635 40 G N 0.819 109.598 108.800 -0.035 0.000 2.664 40 G HA2 0.227 4.188 3.960 0.002 0.000 0.242 40 G HA3 0.227 4.188 3.960 0.002 0.000 0.242 40 G C 0.198 175.094 174.900 -0.007 0.000 1.225 40 G CA 0.337 45.433 45.100 -0.006 0.000 0.849 40 G HN 0.365 nan 8.290 nan 0.000 0.581 41 E N 0.657 120.861 120.200 0.007 0.000 2.905 41 E HA -0.119 4.232 4.350 0.002 0.000 0.240 41 E C 0.490 177.102 176.600 0.020 0.000 0.990 41 E CA -0.494 55.913 56.400 0.012 0.000 0.954 41 E CB 0.112 29.822 29.700 0.017 0.000 0.908 41 E HN 0.113 nan 8.360 nan 0.000 0.532 42 I N 5.006 125.590 120.570 0.024 0.000 2.826 42 I HA -0.139 4.032 4.170 0.002 0.000 0.295 42 I C 0.498 176.638 176.117 0.038 0.000 1.213 42 I CA 0.300 61.625 61.300 0.042 0.000 1.436 42 I CB 0.328 38.361 38.000 0.054 0.000 1.348 42 I HN 0.389 nan 8.210 nan 0.000 0.570 43 V N 7.602 127.542 119.914 0.044 0.000 2.539 43 V HA -0.112 4.009 4.120 0.002 0.000 0.294 43 V C 1.390 177.502 176.094 0.030 0.000 0.994 43 V CA 0.952 63.274 62.300 0.036 0.000 1.169 43 V CB -0.437 31.409 31.823 0.038 0.000 0.898 43 V HN 0.977 nan 8.190 nan 0.000 0.471 44 T N 0.205 114.775 114.554 0.025 0.000 3.129 44 T HA 0.196 4.547 4.350 0.002 0.000 0.267 44 T C 0.489 175.200 174.700 0.018 0.000 1.018 44 T CA -0.230 61.882 62.100 0.021 0.000 0.903 44 T CB 0.086 68.966 68.868 0.019 0.000 1.067 44 T HN 0.589 nan 8.240 nan 0.000 0.549 45 T N 1.967 116.533 114.554 0.020 0.000 2.952 45 T HA 0.614 4.965 4.350 0.002 0.000 0.286 45 T C 0.158 174.868 174.700 0.016 0.000 1.024 45 T CA -0.798 61.313 62.100 0.018 0.000 1.029 45 T CB 1.349 70.230 68.868 0.021 0.000 1.094 45 T HN 0.213 nan 8.240 nan 0.000 0.515 46 I N 2.787 123.366 120.570 0.014 0.000 2.533 46 I HA 0.180 4.351 4.170 0.002 0.000 0.284 46 I C -1.856 174.268 176.117 0.012 0.000 1.109 46 I CA -1.753 59.554 61.300 0.011 0.000 1.412 46 I CB 0.276 38.281 38.000 0.009 0.000 1.396 46 I HN 0.391 nan 8.210 nan 0.000 0.543 47 P HA 0.037 nan 4.420 nan 0.000 0.264 47 P C -0.462 176.843 177.300 0.008 0.000 1.193 47 P CA -0.032 63.074 63.100 0.009 0.000 0.763 47 P CB 0.256 31.957 31.700 0.002 0.000 0.810 48 T N 4.382 118.945 114.554 0.015 0.000 2.870 48 T HA 0.136 4.487 4.350 0.002 0.000 0.300 48 T C 0.788 175.492 174.700 0.007 0.000 0.989 48 T CA -0.206 61.904 62.100 0.018 0.000 1.139 48 T CB 0.063 68.951 68.868 0.033 0.000 0.920 48 T HN 0.175 nan 8.240 nan 0.000 0.537 49 I N 3.884 124.455 120.570 0.001 0.000 2.598 49 I HA 0.372 4.543 4.170 0.002 0.000 0.284 49 I C 1.249 177.353 176.117 -0.021 0.000 1.140 49 I CA 0.979 62.267 61.300 -0.020 0.000 1.420 49 I CB -0.506 37.483 38.000 -0.019 0.000 1.387 49 I HN 0.975 nan 8.210 nan 0.000 0.553 50 G N 6.662 115.418 108.800 -0.074 0.000 2.260 50 G HA2 -0.011 3.950 3.960 0.002 0.000 0.250 50 G HA3 -0.011 3.950 3.960 0.002 0.000 0.250 50 G C -0.952 173.840 174.900 -0.179 0.000 1.340 50 G CA -0.963 44.068 45.100 -0.114 0.000 1.056 50 G HN 0.248 nan 8.290 nan 0.000 0.471 51 F N 1.821 121.736 119.950 -0.060 0.000 2.410 51 F HA 0.417 4.945 4.527 0.002 0.000 0.334 51 F C 1.153 176.904 175.800 -0.081 0.000 1.134 51 F CA -0.519 57.425 58.000 -0.092 0.000 1.227 51 F CB 0.556 39.463 39.000 -0.155 0.000 1.194 51 F HN 0.209 nan 8.300 nan 0.000 0.571 52 N N 0.899 119.656 118.700 0.096 0.000 2.513 52 N HA 0.228 4.969 4.740 0.002 0.000 0.268 52 N C -0.904 174.625 175.510 0.032 0.000 1.180 52 N CA -0.084 52.990 53.050 0.039 0.000 0.948 52 N CB 1.299 39.792 38.487 0.011 0.000 1.083 52 N HN 0.212 nan 8.380 nan 0.000 0.455 53 V N 2.285 122.217 119.914 0.031 0.000 2.378 53 V HA 0.251 4.372 4.120 0.002 0.000 0.288 53 V C -0.161 175.956 176.094 0.039 0.000 1.016 53 V CA -0.625 61.691 62.300 0.027 0.000 0.840 53 V CB 1.190 33.039 31.823 0.044 0.000 0.994 53 V HN 0.541 nan 8.190 nan 0.000 0.431 54 E N 2.818 123.041 120.200 0.039 0.000 2.149 54 E HA 0.555 4.906 4.350 0.002 0.000 0.255 54 E C -0.515 176.135 176.600 0.083 0.000 0.888 54 E CA -0.230 56.204 56.400 0.056 0.000 0.742 54 E CB 2.121 31.847 29.700 0.044 0.000 1.164 54 E HN 0.619 nan 8.360 nan 0.000 0.422 55 T N 1.339 115.950 114.554 0.096 0.000 2.883 55 T HA 0.631 4.982 4.350 0.002 0.000 0.301 55 T C -1.714 173.069 174.700 0.138 0.000 1.158 55 T CA -0.674 61.504 62.100 0.131 0.000 1.007 55 T CB 1.967 70.910 68.868 0.125 0.000 1.186 55 T HN 0.208 nan 8.240 nan 0.000 0.499 56 V N 2.088 122.120 119.914 0.195 0.000 3.204 56 V HA 0.634 4.755 4.120 0.002 0.000 0.298 56 V C -1.634 174.644 176.094 0.307 0.000 1.328 56 V CA -0.625 61.794 62.300 0.199 0.000 1.035 56 V CB 2.396 34.305 31.823 0.143 0.000 1.095 56 V HN 1.008 nan 8.190 nan 0.000 0.442 57 E N 2.964 123.324 120.200 0.266 0.000 2.183 57 E HA 0.489 4.840 4.350 0.002 0.000 0.271 57 E C -2.148 174.693 176.600 0.402 0.000 0.919 57 E CA -0.539 56.046 56.400 0.308 0.000 0.781 57 E CB 2.411 32.218 29.700 0.179 0.000 1.140 57 E HN 0.588 nan 8.360 nan 0.000 0.402 58 Y N 2.184 122.684 120.300 0.334 0.000 2.362 58 Y HA 0.142 4.692 4.550 0.002 0.000 0.326 58 Y C -0.870 175.190 175.900 0.268 0.000 1.083 58 Y CA -0.973 57.297 58.100 0.284 0.000 1.073 58 Y CB 0.909 39.525 38.460 0.261 0.000 1.211 58 Y HN 0.520 nan 8.280 nan 0.000 0.433 59 K N 5.992 126.248 120.400 -0.240 0.000 3.451 59 K HA -0.322 3.999 4.320 0.002 0.000 0.273 59 K C 0.097 176.676 176.600 -0.035 0.000 0.944 59 K CA 1.035 57.200 56.287 -0.204 0.000 0.734 59 K CB -1.051 31.260 32.500 -0.316 0.000 1.437 59 K HN 0.960 nan 8.250 nan 0.000 0.454 60 N N -1.907 116.794 118.700 0.001 0.000 2.857 60 N HA -0.233 4.508 4.740 0.002 0.000 0.242 60 N C -0.151 175.361 175.510 0.002 0.000 0.983 60 N CA 1.704 54.757 53.050 0.005 0.000 0.934 60 N CB -0.671 37.803 38.487 -0.022 0.000 1.115 60 N HN 0.331 nan 8.380 nan 0.000 0.593 61 I N 0.712 121.307 120.570 0.041 0.000 2.392 61 I HA 0.232 4.403 4.170 0.002 0.000 0.295 61 I C 0.740 176.760 176.117 -0.162 0.000 0.985 61 I CA -0.599 60.632 61.300 -0.115 0.000 1.221 61 I CB 1.673 39.564 38.000 -0.181 0.000 1.366 61 I HN -0.101 nan 8.210 nan 0.000 0.467 62 S N 6.248 121.765 115.700 -0.306 0.000 2.429 62 S HA 0.651 5.122 4.470 0.002 0.000 0.302 62 S C -0.942 173.439 174.600 -0.365 0.000 1.115 62 S CA -0.362 57.743 58.200 -0.159 0.000 1.095 62 S CB 0.015 63.183 63.200 -0.054 0.000 0.987 62 S HN 0.242 nan 8.310 nan 0.000 0.474 63 F N 2.732 122.732 119.950 0.083 0.000 2.444 63 F HA 0.477 5.005 4.527 0.002 0.000 0.342 63 F C 0.671 176.516 175.800 0.075 0.000 1.121 63 F CA -0.625 57.419 58.000 0.074 0.000 0.997 63 F CB 2.169 41.215 39.000 0.077 0.000 1.130 63 F HN 0.301 nan 8.300 nan 0.000 0.454 64 T N 2.693 117.374 114.554 0.211 0.000 2.881 64 T HA 0.438 4.789 4.350 0.002 0.000 0.290 64 T C -0.623 174.183 174.700 0.176 0.000 1.000 64 T CA -0.653 61.553 62.100 0.178 0.000 0.978 64 T CB 1.834 70.802 68.868 0.168 0.000 0.997 64 T HN 0.224 nan 8.240 nan 0.000 0.443 65 V N 4.035 124.029 119.914 0.133 0.000 2.508 65 V HA 0.242 4.363 4.120 0.002 0.000 0.281 65 V C -0.391 175.764 176.094 0.102 0.000 1.041 65 V CA -0.470 61.890 62.300 0.099 0.000 1.016 65 V CB 0.479 32.326 31.823 0.040 0.000 0.984 65 V HN 0.757 nan 8.190 nan 0.000 0.478 66 W N 4.854 126.102 121.300 -0.087 0.000 2.475 66 W HA 0.377 5.038 4.660 0.002 0.000 0.320 66 W C -0.887 175.529 176.519 -0.172 0.000 1.022 66 W CA -0.965 56.282 57.345 -0.162 0.000 1.240 66 W CB 1.761 31.124 29.460 -0.162 0.000 1.328 66 W HN 0.554 nan 8.180 nan 0.000 0.439 67 D N 3.763 123.825 120.400 -0.562 0.000 2.371 67 D HA 0.031 4.672 4.640 0.002 0.000 0.256 67 D C 1.302 177.445 176.300 -0.261 0.000 1.193 67 D CA 0.277 54.093 54.000 -0.307 0.000 0.881 67 D CB 1.675 42.315 40.800 -0.266 0.000 1.143 67 D HN 0.282 nan 8.370 nan 0.000 0.473 68 V N 0.919 120.869 119.914 0.060 0.000 3.649 68 V HA 0.318 4.439 4.120 0.002 0.000 0.275 68 V C 1.075 177.426 176.094 0.428 0.000 1.281 68 V CA -0.127 62.350 62.300 0.296 0.000 1.143 68 V CB -0.206 31.835 31.823 0.364 0.000 0.892 68 V HN 0.350 nan 8.190 nan 0.000 0.441 69 G N 0.020 108.969 108.800 0.247 0.000 2.616 69 G HA2 0.548 4.509 3.960 0.002 0.000 0.268 69 G HA3 0.548 4.509 3.960 0.002 0.000 0.268 69 G C 0.328 175.403 174.900 0.291 0.000 1.213 69 G CA 0.059 45.294 45.100 0.224 0.000 0.926 69 G HN 1.652 nan 8.290 nan 0.000 0.523 70 G N -0.994 107.927 108.800 0.202 0.000 3.233 70 G HA2 0.024 3.985 3.960 0.002 0.000 0.686 70 G HA3 0.024 3.985 3.960 0.002 0.000 0.686 70 G C -0.241 174.725 174.900 0.109 0.000 1.153 70 G CA -0.458 44.751 45.100 0.182 0.000 0.853 70 G HN 0.824 nan 8.290 nan 0.000 0.582 71 Q N 1.041 120.876 119.800 0.058 0.000 2.352 71 Q HA 0.030 4.371 4.340 0.002 0.000 0.326 71 Q C 0.922 176.885 176.000 -0.062 0.000 1.135 71 Q CA 0.581 56.388 55.803 0.007 0.000 1.000 71 Q CB 0.813 29.557 28.738 0.009 0.000 1.237 71 Q HN 0.618 nan 8.270 nan 0.000 0.409 72 D N 2.159 122.511 120.400 -0.081 0.000 2.221 72 D HA -0.152 4.489 4.640 0.002 0.000 0.204 72 D C 1.175 177.378 176.300 -0.162 0.000 0.982 72 D CA 1.239 55.150 54.000 -0.149 0.000 0.857 72 D CB 0.077 40.818 40.800 -0.099 0.000 0.934 72 D HN 0.465 nan 8.370 nan 0.000 0.475 73 K N 0.676 121.017 120.400 -0.098 0.000 2.113 73 K HA -0.144 4.177 4.320 0.002 0.000 0.208 73 K C 2.276 178.814 176.600 -0.104 0.000 1.047 73 K CA 1.122 57.362 56.287 -0.079 0.000 0.928 73 K CB -0.301 32.177 32.500 -0.038 0.000 0.716 73 K HN 0.380 nan 8.250 nan 0.000 0.446 74 I N -2.168 118.325 120.570 -0.128 0.000 3.419 74 I HA 0.003 4.174 4.170 0.002 0.000 0.286 74 I C 1.827 177.733 176.117 -0.351 0.000 1.268 74 I CA 0.218 61.440 61.300 -0.129 0.000 1.414 74 I CB -0.067 37.933 38.000 -0.000 0.000 1.074 74 I HN -0.071 nan 8.210 nan 0.000 0.457 75 R N 1.659 121.785 120.500 -0.622 0.000 2.119 75 R HA -0.121 4.220 4.340 0.002 0.000 0.246 75 R C -0.306 175.660 176.300 -0.558 0.000 1.146 75 R CA 1.958 57.413 56.100 -1.074 0.000 0.962 75 R CB -1.867 27.913 30.300 -0.867 0.000 0.863 75 R HN 0.392 nan 8.270 nan 0.000 0.442 76 P HA -0.159 nan 4.420 nan 0.000 0.218 76 P C 0.888 178.170 177.300 -0.029 0.000 1.146 76 P CA 1.256 64.283 63.100 -0.121 0.000 0.813 76 P CB -0.059 31.594 31.700 -0.077 0.000 0.778 77 L N -3.358 117.873 121.223 0.014 0.000 2.551 77 L HA -0.039 4.302 4.340 0.002 0.000 0.228 77 L C 1.723 178.838 176.870 0.408 0.000 1.153 77 L CA 0.517 55.469 54.840 0.187 0.000 0.851 77 L CB -0.705 41.475 42.059 0.202 0.000 0.959 77 L HN 0.079 nan 8.230 nan 0.000 0.451 78 W N 0.521 121.823 121.300 0.004 0.000 2.576 78 W HA 0.037 4.698 4.660 0.001 0.000 0.270 78 W C 2.476 178.775 176.519 -0.366 0.000 1.255 78 W CA -0.223 57.021 57.345 -0.169 0.000 1.314 78 W CB -0.628 28.474 29.460 -0.596 0.000 1.101 78 W HN 0.077 nan 8.180 nan 0.000 0.595 79 R N -0.244 120.251 120.500 -0.007 0.000 2.134 79 R HA -0.286 4.055 4.340 0.002 0.000 0.248 79 R C 1.935 178.238 176.300 0.005 0.000 1.143 79 R CA 2.246 58.334 56.100 -0.021 0.000 0.957 79 R CB -1.114 29.194 30.300 0.013 0.000 0.867 79 R HN 0.258 nan 8.270 nan 0.000 0.441 80 H N -0.332 118.698 119.070 -0.067 0.000 2.352 80 H HA -0.157 4.400 4.556 0.002 0.000 0.299 80 H C 1.336 176.492 175.328 -0.287 0.000 1.097 80 H CA 1.855 57.773 56.048 -0.217 0.000 1.311 80 H CB -0.131 29.397 29.762 -0.390 0.000 1.377 80 H HN 0.283 nan 8.280 nan 0.000 0.504 81 Y N -1.415 118.849 120.300 -0.060 0.000 2.544 81 Y HA 0.042 4.593 4.550 0.002 0.000 0.286 81 Y C 1.643 177.529 175.900 -0.023 0.000 1.141 81 Y CA 0.358 58.390 58.100 -0.113 0.000 1.299 81 Y CB -0.137 38.265 38.460 -0.097 0.000 1.030 81 Y HN 0.241 nan 8.280 nan 0.000 0.543 82 F N -0.003 119.820 119.950 -0.212 0.000 2.664 82 F HA 0.000 4.529 4.527 0.002 0.000 0.296 82 F C 1.054 176.754 175.800 -0.167 0.000 1.125 82 F CA -0.349 57.524 58.000 -0.212 0.000 1.444 82 F CB 0.066 38.980 39.000 -0.144 0.000 1.114 82 F HN -0.003 nan 8.300 nan 0.000 0.576 83 Q N 0.785 120.579 119.800 -0.010 0.000 2.432 83 Q HA -0.071 4.270 4.340 0.002 0.000 0.264 83 Q C 0.298 176.239 176.000 -0.098 0.000 1.035 83 Q CA 0.043 55.802 55.803 -0.074 0.000 0.908 83 Q CB 0.174 28.825 28.738 -0.146 0.000 1.280 83 Q HN 0.124 nan 8.270 nan 0.000 0.455 84 N N -0.097 118.554 118.700 -0.082 0.000 2.725 84 N HA -0.163 4.578 4.740 0.002 0.000 0.251 84 N C -1.585 173.870 175.510 -0.092 0.000 1.031 84 N CA 0.927 53.927 53.050 -0.083 0.000 0.720 84 N CB -0.662 37.771 38.487 -0.090 0.000 0.930 84 N HN 0.487 nan 8.380 nan 0.000 0.543 85 T N 0.941 115.435 114.554 -0.099 0.000 2.788 85 T HA 0.264 4.615 4.350 0.002 0.000 0.296 85 T C 0.956 175.593 174.700 -0.105 0.000 1.009 85 T CA -0.539 61.485 62.100 -0.126 0.000 0.949 85 T CB 1.523 70.276 68.868 -0.192 0.000 0.946 85 T HN 0.128 nan 8.240 nan 0.000 0.453 86 Q N 1.725 121.466 119.800 -0.099 0.000 2.354 86 Q HA 0.346 4.687 4.340 0.002 0.000 0.203 86 Q C 1.135 177.100 176.000 -0.058 0.000 0.933 86 Q CA 0.267 56.024 55.803 -0.076 0.000 0.901 86 Q CB 0.601 29.290 28.738 -0.082 0.000 1.007 86 Q HN 0.798 nan 8.270 nan 0.000 0.495 87 G N -0.484 108.275 108.800 -0.068 0.000 2.704 87 G HA2 0.572 4.533 3.960 0.002 0.000 0.293 87 G HA3 0.572 4.533 3.960 0.002 0.000 0.293 87 G C -2.165 172.721 174.900 -0.023 0.000 1.421 87 G CA -0.623 44.465 45.100 -0.019 0.000 0.870 87 G HN 0.014 nan 8.290 nan 0.000 0.492 88 L N 0.860 122.097 121.223 0.024 0.000 2.385 88 L HA 0.759 5.100 4.340 0.002 0.000 0.273 88 L C -0.923 175.998 176.870 0.085 0.000 0.990 88 L CA -0.788 54.068 54.840 0.027 0.000 0.821 88 L CB 1.652 43.716 42.059 0.008 0.000 1.279 88 L HN 0.456 nan 8.230 nan 0.000 0.412 89 I N 5.141 125.764 120.570 0.088 0.000 2.355 89 I HA 0.286 4.457 4.170 0.002 0.000 0.288 89 I C -1.172 174.999 176.117 0.090 0.000 0.999 89 I CA -0.406 60.922 61.300 0.047 0.000 1.163 89 I CB 1.309 39.327 38.000 0.029 0.000 1.316 89 I HN 0.528 nan 8.210 nan 0.000 0.454 90 F N 7.741 127.670 119.950 -0.034 0.000 2.385 90 F HA 0.493 5.021 4.527 0.002 0.000 0.360 90 F C -0.372 175.451 175.800 0.039 0.000 1.122 90 F CA -0.525 57.478 58.000 0.005 0.000 1.090 90 F CB 1.057 40.051 39.000 -0.010 0.000 1.150 90 F HN 0.039 nan 8.300 nan 0.000 0.472 91 V N 7.373 127.010 119.914 -0.462 0.000 2.394 91 V HA 0.534 4.655 4.120 0.002 0.000 0.282 91 V C -0.629 175.258 176.094 -0.346 0.000 1.031 91 V CA -0.737 61.439 62.300 -0.206 0.000 0.881 91 V CB 1.312 33.080 31.823 -0.090 0.000 0.982 91 V HN 0.589 nan 8.190 nan 0.000 0.451 92 V N 3.832 123.715 119.914 -0.051 0.000 2.709 92 V HA 0.497 4.618 4.120 0.002 0.000 0.308 92 V C -0.865 175.247 176.094 0.030 0.000 1.062 92 V CA -0.620 61.691 62.300 0.017 0.000 0.901 92 V CB 2.205 34.154 31.823 0.210 0.000 1.003 92 V HN 0.958 nan 8.190 nan 0.000 0.425 93 D N 4.096 124.505 120.400 0.014 0.000 2.344 93 D HA 0.176 4.817 4.640 0.002 0.000 0.253 93 D C 1.056 177.369 176.300 0.021 0.000 1.255 93 D CA 0.503 54.508 54.000 0.009 0.000 0.894 93 D CB 1.540 42.340 40.800 -0.001 0.000 1.067 93 D HN 0.558 nan 8.370 nan 0.000 0.492 94 S N 3.246 118.958 115.700 0.020 0.000 2.507 94 S HA -0.121 4.350 4.470 0.002 0.000 0.235 94 S C 1.563 176.169 174.600 0.009 0.000 0.988 94 S CA 0.295 58.506 58.200 0.018 0.000 0.944 94 S CB -0.105 63.104 63.200 0.016 0.000 0.762 94 S HN 0.660 nan 8.310 nan 0.000 0.526 95 N N 0.746 119.449 118.700 0.005 0.000 2.325 95 N HA -0.039 4.702 4.740 0.002 0.000 0.182 95 N C -0.277 175.235 175.510 0.003 0.000 1.088 95 N CA 0.159 53.210 53.050 0.001 0.000 0.879 95 N CB 0.268 38.753 38.487 -0.003 0.000 0.983 95 N HN 0.115 nan 8.380 nan 0.000 0.471 96 D N 1.189 121.594 120.400 0.007 0.000 2.517 96 D HA 0.109 4.750 4.640 0.002 0.000 0.220 96 D C 0.888 177.195 176.300 0.013 0.000 1.158 96 D CA -0.176 53.829 54.000 0.010 0.000 0.992 96 D CB 0.352 41.159 40.800 0.013 0.000 1.058 96 D HN 0.178 nan 8.370 nan 0.000 0.516 97 R N 1.242 121.746 120.500 0.008 0.000 2.115 97 R HA -0.119 4.222 4.340 0.002 0.000 0.230 97 R C 1.356 177.661 176.300 0.008 0.000 1.111 97 R CA 1.054 57.158 56.100 0.006 0.000 0.976 97 R CB 0.292 30.593 30.300 0.002 0.000 0.870 97 R HN 0.233 nan 8.270 nan 0.000 0.445 98 E N 0.221 120.426 120.200 0.008 0.000 2.150 98 E HA -0.095 4.256 4.350 0.002 0.000 0.193 98 E C 1.294 177.903 176.600 0.015 0.000 0.985 98 E CA 1.023 57.429 56.400 0.009 0.000 0.814 98 E CB 0.086 29.791 29.700 0.008 0.000 0.752 98 E HN 0.205 nan 8.360 nan 0.000 0.466 99 R N 0.095 120.607 120.500 0.020 0.000 2.432 99 R HA 0.206 4.548 4.340 0.002 0.000 0.260 99 R C 1.725 178.050 176.300 0.041 0.000 0.935 99 R CA -0.006 56.112 56.100 0.031 0.000 1.080 99 R CB 0.329 30.649 30.300 0.033 0.000 1.155 99 R HN 0.046 nan 8.270 nan 0.000 0.531 100 V N 1.854 121.788 119.914 0.033 0.000 2.407 100 V HA -0.281 3.840 4.120 0.002 0.000 0.248 100 V C 1.823 177.934 176.094 0.029 0.000 1.055 100 V CA 2.279 64.601 62.300 0.037 0.000 1.049 100 V CB -0.330 31.504 31.823 0.018 0.000 0.662 100 V HN 0.331 nan 8.190 nan 0.000 0.455 101 N N 0.037 118.746 118.700 0.016 0.000 2.270 101 N HA -0.191 4.550 4.740 0.002 0.000 0.181 101 N C 1.900 177.422 175.510 0.019 0.000 1.016 101 N CA 1.814 54.867 53.050 0.005 0.000 0.870 101 N CB -0.267 38.221 38.487 0.001 0.000 0.979 101 N HN 0.662 nan 8.380 nan 0.000 0.431 102 E N -0.479 119.744 120.200 0.039 0.000 2.106 102 E HA -0.145 4.206 4.350 0.002 0.000 0.192 102 E C 1.739 178.394 176.600 0.091 0.000 0.984 102 E CA 0.970 57.404 56.400 0.057 0.000 0.806 102 E CB -0.179 29.558 29.700 0.060 0.000 0.750 102 E HN 0.487 nan 8.360 nan 0.000 0.458 103 A N 1.635 124.527 122.820 0.120 0.000 1.902 103 A HA -0.209 4.112 4.320 0.002 0.000 0.217 103 A C 2.200 179.837 177.584 0.089 0.000 1.181 103 A CA 1.586 53.766 52.037 0.239 0.000 0.623 103 A CB -0.592 18.582 19.000 0.290 0.000 0.818 103 A HN 0.229 nan 8.150 nan 0.000 0.443 104 R N -0.027 120.459 120.500 -0.024 0.000 2.105 104 R HA -0.177 4.164 4.340 0.002 0.000 0.239 104 R C 1.961 178.188 176.300 -0.121 0.000 1.135 104 R CA 1.828 57.844 56.100 -0.140 0.000 0.967 104 R CB -0.284 29.953 30.300 -0.104 0.000 0.861 104 R HN 0.704 nan 8.270 nan 0.000 0.442 105 E N -0.044 120.135 120.200 -0.034 0.000 2.072 105 E HA -0.175 4.176 4.350 0.002 0.000 0.191 105 E C 1.955 178.565 176.600 0.017 0.000 0.985 105 E CA 0.959 57.354 56.400 -0.008 0.000 0.801 105 E CB 0.017 29.731 29.700 0.023 0.000 0.750 105 E HN 0.391 nan 8.360 nan 0.000 0.452 106 E N 0.829 121.073 120.200 0.074 0.000 2.077 106 E HA -0.183 4.168 4.350 0.002 0.000 0.193 106 E C 2.259 178.915 176.600 0.093 0.000 0.989 106 E CA 0.599 57.097 56.400 0.164 0.000 0.800 106 E CB -0.242 29.647 29.700 0.315 0.000 0.746 106 E HN 0.159 nan 8.360 nan 0.000 0.452 107 L N 0.727 121.834 121.223 -0.193 0.000 2.017 107 L HA -0.161 4.180 4.340 0.002 0.000 0.208 107 L C 2.212 178.953 176.870 -0.215 0.000 1.073 107 L CA 1.614 56.160 54.840 -0.491 0.000 0.745 107 L CB -0.410 40.976 42.059 -1.121 0.000 0.894 107 L HN 0.032 nan 8.230 nan 0.000 0.432 108 M N -0.740 118.758 119.600 -0.171 0.000 2.279 108 M HA -0.168 4.313 4.480 0.002 0.000 0.264 108 M C 2.421 178.707 176.300 -0.023 0.000 1.062 108 M CA 1.418 56.661 55.300 -0.095 0.000 1.099 108 M CB -1.384 31.167 32.600 -0.081 0.000 1.394 108 M HN 0.359 nan 8.290 nan 0.000 0.426 109 R N -0.487 120.025 120.500 0.020 0.000 2.119 109 R HA -0.030 4.311 4.340 0.002 0.000 0.222 109 R C 2.046 178.410 176.300 0.107 0.000 1.088 109 R CA 0.812 56.957 56.100 0.075 0.000 0.984 109 R CB 0.175 30.546 30.300 0.117 0.000 0.884 109 R HN 0.162 nan 8.270 nan 0.000 0.447 110 M N 0.393 120.051 119.600 0.097 0.000 2.156 110 M HA -0.066 4.416 4.480 0.002 0.000 0.264 110 M C 2.105 178.414 176.300 0.015 0.000 1.067 110 M CA 1.305 56.657 55.300 0.086 0.000 1.131 110 M CB -0.498 32.154 32.600 0.087 0.000 1.368 110 M HN 0.205 nan 8.290 nan 0.000 0.416 111 L N -0.466 120.751 121.223 -0.010 0.000 2.201 111 L HA -0.092 4.249 4.340 0.002 0.000 0.212 111 L C 2.445 179.318 176.870 0.004 0.000 1.105 111 L CA 0.751 55.579 54.840 -0.019 0.000 0.775 111 L CB -0.827 41.206 42.059 -0.042 0.000 0.913 111 L HN 0.217 nan 8.230 nan 0.000 0.440 112 A N -1.097 121.735 122.820 0.020 0.000 2.168 112 A HA -0.047 4.274 4.320 0.002 0.000 0.215 112 A C 0.905 178.519 177.584 0.050 0.000 1.152 112 A CA 0.335 52.391 52.037 0.031 0.000 0.716 112 A CB -0.230 18.790 19.000 0.034 0.000 0.794 112 A HN 0.222 nan 8.150 nan 0.000 0.465 113 E N 1.313 121.555 120.200 0.070 0.000 2.406 113 E HA -0.063 4.288 4.350 0.002 0.000 0.258 113 E C 0.224 176.864 176.600 0.066 0.000 1.043 113 E CA -0.034 56.431 56.400 0.108 0.000 0.929 113 E CB 0.472 30.270 29.700 0.163 0.000 0.969 113 E HN 0.375 nan 8.360 nan 0.000 0.462 114 D N 3.225 123.664 120.400 0.066 0.000 2.191 114 D HA -0.247 4.394 4.640 0.002 0.000 0.195 114 D C 1.341 177.661 176.300 0.033 0.000 1.003 114 D CA 1.355 55.380 54.000 0.041 0.000 0.867 114 D CB 0.418 41.242 40.800 0.039 0.000 0.926 114 D HN 0.405 nan 8.370 nan 0.000 0.450 115 E N -0.452 119.781 120.200 0.056 0.000 2.347 115 E HA -0.005 4.346 4.350 0.002 0.000 0.196 115 E C 1.561 178.148 176.600 -0.021 0.000 1.008 115 E CA 0.383 56.803 56.400 0.033 0.000 0.852 115 E CB -0.029 29.728 29.700 0.095 0.000 0.783 115 E HN 0.366 nan 8.360 nan 0.000 0.505 116 L N 0.304 121.506 121.223 -0.035 0.000 2.857 116 L HA 0.260 4.601 4.340 0.002 0.000 0.249 116 L C 1.798 178.653 176.870 -0.024 0.000 1.172 116 L CA -0.095 54.705 54.840 -0.067 0.000 0.980 116 L CB -0.038 41.949 42.059 -0.121 0.000 1.299 116 L HN 0.095 nan 8.230 nan 0.000 0.535 117 R N -0.413 120.083 120.500 -0.007 0.000 2.139 117 R HA -0.157 4.184 4.340 0.002 0.000 0.243 117 R C 0.376 176.686 176.300 0.017 0.000 1.145 117 R CA 1.694 57.798 56.100 0.007 0.000 0.976 117 R CB -0.296 30.006 30.300 0.003 0.000 0.866 117 R HN 0.244 nan 8.270 nan 0.000 0.449 118 D N 0.604 121.008 120.400 0.007 0.000 2.395 118 D HA 0.223 4.864 4.640 0.002 0.000 0.213 118 D C -0.063 176.248 176.300 0.017 0.000 1.110 118 D CA 0.185 54.196 54.000 0.017 0.000 0.835 118 D CB 0.843 41.645 40.800 0.004 0.000 0.965 118 D HN 0.372 nan 8.370 nan 0.000 0.505 119 A N 0.797 123.621 122.820 0.008 0.000 2.498 119 A HA 0.254 4.575 4.320 0.002 0.000 0.239 119 A C 0.523 178.142 177.584 0.058 0.000 1.068 119 A CA -0.114 51.927 52.037 0.007 0.000 0.766 119 A CB 0.566 19.551 19.000 -0.026 0.000 1.003 119 A HN -0.005 nan 8.150 nan 0.000 0.497 120 V N 3.299 123.254 119.914 0.068 0.000 2.498 120 V HA 0.266 4.387 4.120 0.002 0.000 0.279 120 V C 0.106 176.320 176.094 0.200 0.000 1.048 120 V CA -0.250 62.138 62.300 0.145 0.000 0.967 120 V CB 0.967 32.844 31.823 0.091 0.000 0.988 120 V HN 0.764 nan 8.190 nan 0.000 0.473 121 L N 6.487 127.885 121.223 0.293 0.000 2.295 121 L HA 0.708 5.049 4.340 0.002 0.000 0.285 121 L C -0.853 176.210 176.870 0.322 0.000 1.035 121 L CA -0.257 54.741 54.840 0.263 0.000 0.806 121 L CB 1.455 43.644 42.059 0.216 0.000 1.214 121 L HN 0.606 nan 8.230 nan 0.000 0.426 122 L N 6.220 127.561 121.223 0.198 0.000 2.376 122 L HA 0.648 4.989 4.340 0.002 0.000 0.275 122 L C -1.356 175.493 176.870 -0.034 0.000 0.987 122 L CA -0.298 54.594 54.840 0.087 0.000 0.828 122 L CB 1.892 43.947 42.059 -0.007 0.000 1.249 122 L HN 0.399 nan 8.230 nan 0.000 0.409 123 V N 5.834 125.755 119.914 0.011 0.000 2.370 123 V HA 0.430 4.551 4.120 0.002 0.000 0.283 123 V C -0.624 175.514 176.094 0.074 0.000 1.023 123 V CA -0.294 62.047 62.300 0.068 0.000 0.857 123 V CB 1.261 33.150 31.823 0.109 0.000 0.985 123 V HN 0.502 nan 8.190 nan 0.000 0.443 124 F N 3.594 123.612 119.950 0.113 0.000 2.334 124 F HA 0.556 5.084 4.527 0.001 0.000 0.367 124 F C 0.790 176.614 175.800 0.040 0.000 1.115 124 F CA -1.360 56.674 58.000 0.056 0.000 1.116 124 F CB 1.269 40.275 39.000 0.011 0.000 1.230 124 F HN 0.535 nan 8.300 nan 0.000 0.484 125 A N 4.121 127.083 122.820 0.237 0.000 2.805 125 A HA 0.231 4.552 4.320 0.002 0.000 0.301 125 A C 0.488 178.118 177.584 0.078 0.000 1.557 125 A CA -0.333 51.779 52.037 0.124 0.000 1.254 125 A CB -0.874 18.174 19.000 0.080 0.000 1.114 125 A HN 0.671 nan 8.150 nan 0.000 0.553 126 N N 1.261 119.996 118.700 0.060 0.000 2.381 126 N HA 0.183 4.924 4.740 0.002 0.000 0.254 126 N C 0.244 175.746 175.510 -0.013 0.000 1.264 126 N CA 0.192 53.239 53.050 -0.006 0.000 0.942 126 N CB 0.182 38.655 38.487 -0.023 0.000 1.190 126 N HN 0.518 nan 8.380 nan 0.000 0.495 127 K N -0.348 120.032 120.400 -0.034 0.000 3.192 127 K HA -0.188 4.133 4.320 0.002 0.000 0.278 127 K C -0.048 176.541 176.600 -0.019 0.000 1.164 127 K CA 0.236 56.507 56.287 -0.027 0.000 0.816 127 K CB -0.979 31.510 32.500 -0.020 0.000 1.256 127 K HN 0.584 nan 8.250 nan 0.000 0.497 128 Q N 0.657 120.446 119.800 -0.019 0.000 2.500 128 Q HA -0.129 4.213 4.340 0.002 0.000 0.213 128 Q C 1.536 177.528 176.000 -0.013 0.000 0.974 128 Q CA 1.621 57.417 55.803 -0.012 0.000 0.918 128 Q CB -0.031 28.701 28.738 -0.010 0.000 0.980 128 Q HN 0.644 nan 8.270 nan 0.000 0.505 129 D N -0.691 119.698 120.400 -0.018 0.000 2.277 129 D HA -0.094 4.547 4.640 0.002 0.000 0.208 129 D C 0.596 176.889 176.300 -0.013 0.000 0.962 129 D CA 0.059 54.049 54.000 -0.016 0.000 0.865 129 D CB 0.031 40.819 40.800 -0.020 0.000 0.939 129 D HN 0.192 nan 8.370 nan 0.000 0.510 130 L N 1.236 122.451 121.223 -0.012 0.000 2.416 130 L HA 0.121 4.462 4.340 0.002 0.000 0.272 130 L C -1.131 175.734 176.870 -0.008 0.000 1.161 130 L CA -1.551 53.283 54.840 -0.010 0.000 0.845 130 L CB 0.645 42.698 42.059 -0.010 0.000 1.119 130 L HN -0.243 nan 8.230 nan 0.000 0.464 131 P HA -0.189 nan 4.420 nan 0.000 0.217 131 P C 0.393 177.690 177.300 -0.005 0.000 1.162 131 P CA 1.480 64.577 63.100 -0.005 0.000 0.901 131 P CB 0.144 31.841 31.700 -0.005 0.000 0.793 132 N N -1.031 117.666 118.700 -0.005 0.000 2.380 132 N HA 0.251 4.992 4.740 0.002 0.000 0.255 132 N C -0.187 175.321 175.510 -0.004 0.000 1.158 132 N CA -0.092 52.956 53.050 -0.004 0.000 0.878 132 N CB 0.229 38.714 38.487 -0.004 0.000 1.138 132 N HN 0.063 nan 8.380 nan 0.000 0.509 133 A N 0.902 123.720 122.820 -0.004 0.000 2.409 133 A HA 0.328 4.649 4.320 0.002 0.000 0.262 133 A C 0.820 178.402 177.584 -0.003 0.000 1.113 133 A CA -0.299 51.737 52.037 -0.003 0.000 0.790 133 A CB 0.245 19.243 19.000 -0.003 0.000 1.046 133 A HN 0.257 nan 8.150 nan 0.000 0.496 134 M N 2.864 122.463 119.600 -0.002 0.000 2.249 134 M HA 0.023 4.504 4.480 0.002 0.000 0.340 134 M C 0.676 176.974 176.300 -0.004 0.000 1.166 134 M CA -0.004 55.294 55.300 -0.005 0.000 1.115 134 M CB 0.032 32.629 32.600 -0.005 0.000 1.606 134 M HN 0.907 nan 8.290 nan 0.000 0.448 135 N N 2.120 120.816 118.700 -0.008 0.000 2.408 135 N HA 0.382 5.123 4.740 0.002 0.000 0.260 135 N C 0.649 176.152 175.510 -0.011 0.000 1.242 135 N CA -0.112 52.934 53.050 -0.007 0.000 0.959 135 N CB 0.334 38.815 38.487 -0.009 0.000 1.201 135 N HN 0.669 nan 8.380 nan 0.000 0.511 136 A N -0.001 122.813 122.820 -0.009 0.000 1.948 136 A HA -0.147 4.174 4.320 0.002 0.000 0.220 136 A C 2.175 179.742 177.584 -0.029 0.000 1.177 136 A CA 2.296 54.325 52.037 -0.014 0.000 0.636 136 A CB -1.632 17.356 19.000 -0.020 0.000 0.815 136 A HN 0.872 nan 8.150 nan 0.000 0.449 137 A N -0.480 122.321 122.820 -0.031 0.000 1.877 137 A HA -0.183 4.138 4.320 0.002 0.000 0.216 137 A C 2.046 179.592 177.584 -0.065 0.000 1.186 137 A CA 1.873 53.884 52.037 -0.044 0.000 0.620 137 A CB -0.575 18.407 19.000 -0.029 0.000 0.822 137 A HN 0.682 nan 8.150 nan 0.000 0.443 138 E N -0.448 119.723 120.200 -0.047 0.000 2.077 138 E HA -0.166 4.185 4.350 0.002 0.000 0.193 138 E C 1.832 178.395 176.600 -0.061 0.000 0.989 138 E CA 1.212 57.583 56.400 -0.050 0.000 0.800 138 E CB -0.127 29.554 29.700 -0.031 0.000 0.746 138 E HN 0.474 nan 8.360 nan 0.000 0.452 139 I N 1.235 121.775 120.570 -0.050 0.000 2.179 139 I HA -0.228 3.943 4.170 0.002 0.000 0.242 139 I C 2.319 178.373 176.117 -0.104 0.000 1.088 139 I CA 1.446 62.716 61.300 -0.051 0.000 1.357 139 I CB -1.466 36.524 38.000 -0.017 0.000 1.051 139 I HN 0.213 nan 8.210 nan 0.000 0.409 140 T N 0.342 114.821 114.554 -0.126 0.000 2.737 140 T HA -0.233 4.118 4.350 0.002 0.000 0.269 140 T C 1.727 176.261 174.700 -0.276 0.000 1.040 140 T CA 1.761 63.729 62.100 -0.220 0.000 1.142 140 T CB -0.249 68.502 68.868 -0.194 0.000 0.861 140 T HN 0.418 nan 8.240 nan 0.000 0.456 141 D N 0.495 120.771 120.400 -0.206 0.000 2.120 141 D HA -0.077 4.564 4.640 0.002 0.000 0.202 141 D C 2.027 178.247 176.300 -0.134 0.000 0.972 141 D CA 0.807 54.700 54.000 -0.177 0.000 0.837 141 D CB 0.125 40.852 40.800 -0.123 0.000 0.989 141 D HN 0.145 nan 8.370 nan 0.000 0.469 142 K N 0.608 120.944 120.400 -0.106 0.000 2.097 142 K HA -0.063 4.258 4.320 0.002 0.000 0.206 142 K C 2.186 178.724 176.600 -0.103 0.000 1.049 142 K CA 0.413 56.651 56.287 -0.082 0.000 0.933 142 K CB -0.302 32.166 32.500 -0.054 0.000 0.717 142 K HN 0.343 nan 8.250 nan 0.000 0.442 143 L N 0.046 121.183 121.223 -0.144 0.000 2.591 143 L HA 0.093 4.434 4.340 0.002 0.000 0.228 143 L C 0.935 177.668 176.870 -0.228 0.000 1.133 143 L CA 0.318 55.044 54.840 -0.191 0.000 0.880 143 L CB -0.431 41.489 42.059 -0.232 0.000 1.033 143 L HN 0.326 nan 8.230 nan 0.000 0.450 144 G N 0.558 109.236 108.800 -0.204 0.000 2.225 144 G HA2 -0.303 3.658 3.960 0.002 0.000 0.267 144 G HA3 -0.303 3.658 3.960 0.002 0.000 0.267 144 G C 0.915 175.663 174.900 -0.253 0.000 1.024 144 G CA 0.444 45.434 45.100 -0.185 0.000 0.784 144 G HN 0.360 nan 8.290 nan 0.000 0.507 145 L N -1.299 119.677 121.223 -0.412 0.000 2.081 145 L HA -0.145 4.196 4.340 0.002 0.000 0.212 145 L C 2.426 179.091 176.870 -0.342 0.000 1.080 145 L CA 1.915 56.322 54.840 -0.722 0.000 0.754 145 L CB -0.548 40.727 42.059 -1.307 0.000 0.893 145 L HN 0.520 nan 8.230 nan 0.000 0.433 146 H N -0.829 118.135 119.070 -0.177 0.000 2.561 146 H HA -0.068 4.489 4.556 0.001 0.000 0.278 146 H C 2.311 177.645 175.328 0.010 0.000 1.014 146 H CA 0.725 56.798 56.048 0.041 0.000 1.211 146 H CB 0.306 30.105 29.762 0.062 0.000 1.365 146 H HN 0.437 nan 8.280 nan 0.000 0.594 147 S N 0.500 116.233 115.700 0.055 0.000 2.528 147 S HA 0.035 4.506 4.470 0.002 0.000 0.219 147 S C 0.800 175.407 174.600 0.011 0.000 0.985 147 S CA -0.261 57.952 58.200 0.021 0.000 0.914 147 S CB -0.206 62.986 63.200 -0.014 0.000 0.776 147 S HN 0.170 nan 8.310 nan 0.000 0.526 148 L N 2.454 123.675 121.223 -0.003 0.000 2.530 148 L HA 0.265 4.606 4.340 0.002 0.000 0.273 148 L C 1.571 178.477 176.870 0.061 0.000 1.141 148 L CA -0.331 54.520 54.840 0.018 0.000 0.905 148 L CB 0.215 42.259 42.059 -0.025 0.000 1.202 148 L HN 0.209 nan 8.230 nan 0.000 0.473 149 R N 0.988 121.504 120.500 0.027 0.000 2.161 149 R HA 0.026 4.367 4.340 0.002 0.000 0.213 149 R C -0.129 175.955 176.300 -0.360 0.000 1.055 149 R CA 0.765 56.800 56.100 -0.108 0.000 0.996 149 R CB 0.100 30.372 30.300 -0.047 0.000 0.901 149 R HN 0.597 nan 8.270 nan 0.000 0.456 150 H N -0.353 118.761 119.070 0.074 0.000 2.917 150 H HA 0.428 4.986 4.556 0.003 0.000 0.279 150 H C -1.238 174.150 175.328 0.100 0.000 1.211 150 H CA -0.683 55.410 56.048 0.075 0.000 1.534 150 H CB 0.956 30.747 29.762 0.048 0.000 1.581 150 H HN -0.166 nan 8.280 nan 0.000 0.510 151 R N 1.983 122.607 120.500 0.206 0.000 2.633 151 R HA 0.237 4.578 4.340 0.002 0.000 0.256 151 R C -1.945 174.549 176.300 0.323 0.000 1.131 151 R CA -0.633 55.618 56.100 0.252 0.000 0.994 151 R CB 0.641 31.091 30.300 0.250 0.000 1.261 151 R HN 0.458 nan 8.270 nan 0.000 0.446 152 N N 5.234 124.098 118.700 0.274 0.000 2.414 152 N HA 0.420 5.162 4.740 0.002 0.000 0.256 152 N C -1.278 174.486 175.510 0.423 0.000 1.029 152 N CA -0.249 52.957 53.050 0.260 0.000 0.948 152 N CB 0.517 39.126 38.487 0.202 0.000 1.102 152 N HN 0.534 nan 8.380 nan 0.000 0.496 153 W N 3.699 125.140 121.300 0.236 0.000 3.062 153 W HA 0.518 5.178 4.660 0.000 0.000 0.336 153 W C -1.983 174.486 176.519 -0.083 0.000 1.224 153 W CA -1.003 56.427 57.345 0.143 0.000 1.159 153 W CB 0.491 29.981 29.460 0.049 0.000 1.454 153 W HN 0.369 nan 8.180 nan 0.000 0.569 154 Y N 2.159 122.306 120.300 -0.255 0.000 2.513 154 Y HA 0.649 5.201 4.550 0.003 0.000 0.340 154 Y C -1.531 174.277 175.900 -0.155 0.000 1.055 154 Y CA -1.338 56.341 58.100 -0.702 0.000 1.020 154 Y CB 2.117 39.332 38.460 -2.075 0.000 1.301 154 Y HN 0.517 nan 8.280 nan 0.000 0.453 155 I N 5.279 125.675 120.570 -0.290 0.000 2.433 155 I HA 0.477 4.648 4.170 0.002 0.000 0.292 155 I C -1.646 174.371 176.117 -0.167 0.000 1.001 155 I CA -0.589 60.676 61.300 -0.058 0.000 1.119 155 I CB 1.481 39.517 38.000 0.059 0.000 1.289 155 I HN 0.765 nan 8.210 nan 0.000 0.438 156 Q N 6.320 126.196 119.800 0.128 0.000 2.310 156 Q HA 0.662 5.003 4.340 0.002 0.000 0.270 156 Q C -1.256 174.882 176.000 0.230 0.000 1.025 156 Q CA -0.525 55.426 55.803 0.246 0.000 0.772 156 Q CB 2.034 31.090 28.738 0.529 0.000 1.253 156 Q HN 0.770 nan 8.270 nan 0.000 0.450 157 A N 3.160 126.048 122.820 0.114 0.000 2.440 157 A HA 0.656 4.977 4.320 0.002 0.000 0.251 157 A C -0.051 177.553 177.584 0.033 0.000 1.089 157 A CA 0.612 52.689 52.037 0.065 0.000 0.779 157 A CB 0.096 19.113 19.000 0.030 0.000 1.022 157 A HN 0.925 nan 8.150 nan 0.000 0.492 158 T N -2.061 112.481 114.554 -0.020 0.000 2.762 158 T HA 0.519 4.870 4.350 0.002 0.000 0.301 158 T C -0.968 173.669 174.700 -0.106 0.000 1.299 158 T CA -0.378 61.650 62.100 -0.119 0.000 1.005 158 T CB 1.243 69.912 68.868 -0.332 0.000 1.377 158 T HN 1.636 nan 8.240 nan 0.000 0.504 159 C N 1.788 121.008 119.300 -0.133 0.000 2.789 159 C HA 0.799 5.260 4.460 0.002 0.000 0.324 159 C C 1.731 176.643 174.990 -0.129 0.000 1.042 159 C CA 0.199 59.157 59.018 -0.100 0.000 1.396 159 C CB -0.617 27.085 27.740 -0.063 0.000 1.870 159 C HN 1.224 nan 8.230 nan 0.000 0.470 160 A N 3.531 126.266 122.820 -0.141 0.000 1.940 160 A HA -0.134 4.187 4.320 0.002 0.000 0.219 160 A C 2.233 179.767 177.584 -0.082 0.000 1.176 160 A CA 2.814 54.764 52.037 -0.145 0.000 0.631 160 A CB -0.912 18.013 19.000 -0.125 0.000 0.814 160 A HN 1.326 nan 8.150 nan 0.000 0.446 161 T N -1.528 112.994 114.554 -0.053 0.000 2.803 161 T HA -0.170 4.181 4.350 0.002 0.000 0.269 161 T C 1.905 176.598 174.700 -0.012 0.000 1.052 161 T CA 2.133 64.220 62.100 -0.020 0.000 1.136 161 T CB -0.650 68.205 68.868 -0.022 0.000 0.864 161 T HN 0.754 nan 8.240 nan 0.000 0.467 162 S N 0.068 115.749 115.700 -0.031 0.000 2.497 162 S HA 0.508 4.979 4.470 0.002 0.000 0.218 162 S C 1.969 176.550 174.600 -0.030 0.000 1.023 162 S CA 0.493 58.681 58.200 -0.021 0.000 0.913 162 S CB -0.089 63.100 63.200 -0.019 0.000 0.800 162 S HN 1.234 nan 8.310 nan 0.000 0.505 163 G N 1.320 110.077 108.800 -0.072 0.000 2.179 163 G HA2 -0.162 3.799 3.960 0.002 0.000 0.220 163 G HA3 -0.162 3.799 3.960 0.002 0.000 0.220 163 G C -0.539 174.301 174.900 -0.100 0.000 0.990 163 G CA -0.076 44.963 45.100 -0.102 0.000 0.646 163 G HN 0.520 nan 8.290 nan 0.000 0.517 164 D N 0.743 121.097 120.400 -0.077 0.000 2.458 164 D HA 0.407 5.048 4.640 0.002 0.000 0.243 164 D C 1.512 177.751 176.300 -0.101 0.000 1.146 164 D CA 1.839 55.806 54.000 -0.055 0.000 0.877 164 D CB 0.700 41.478 40.800 -0.036 0.000 1.176 164 D HN 1.238 nan 8.370 nan 0.000 0.461 165 G N 2.021 110.791 108.800 -0.050 0.000 2.304 165 G HA2 -0.363 3.598 3.960 0.002 0.000 0.252 165 G HA3 -0.363 3.598 3.960 0.002 0.000 0.252 165 G C 1.309 176.123 174.900 -0.144 0.000 1.014 165 G CA 0.443 45.516 45.100 -0.045 0.000 0.619 165 G HN 0.505 nan 8.290 nan 0.000 0.525 166 L N -0.944 120.067 121.223 -0.353 0.000 1.990 166 L HA -0.136 4.205 4.340 0.002 0.000 0.213 166 L C 2.616 179.281 176.870 -0.342 0.000 1.072 166 L CA 2.326 56.814 54.840 -0.586 0.000 0.755 166 L CB -0.641 40.995 42.059 -0.706 0.000 0.889 166 L HN 0.419 nan 8.230 nan 0.000 0.432 167 Y N -0.037 120.192 120.300 -0.117 0.000 2.263 167 Y HA -0.199 4.352 4.550 0.002 0.000 0.292 167 Y C 2.582 178.526 175.900 0.073 0.000 1.130 167 Y CA 0.766 58.822 58.100 -0.073 0.000 1.179 167 Y CB -0.102 38.330 38.460 -0.047 0.000 0.998 167 Y HN 0.169 nan 8.280 nan 0.000 0.532 168 E N -0.252 120.085 120.200 0.228 0.000 2.118 168 E HA -0.164 4.187 4.350 0.002 0.000 0.195 168 E C 2.436 179.188 176.600 0.253 0.000 0.992 168 E CA 1.324 57.858 56.400 0.223 0.000 0.804 168 E CB -0.597 29.219 29.700 0.194 0.000 0.741 168 E HN 0.493 nan 8.360 nan 0.000 0.458 169 G N 0.209 109.207 108.800 0.331 0.000 2.408 169 G HA2 -0.146 3.815 3.960 0.002 0.000 0.215 169 G HA3 -0.146 3.815 3.960 0.002 0.000 0.215 169 G C 1.490 176.573 174.900 0.305 0.000 1.156 169 G CA 0.269 45.609 45.100 0.400 0.000 0.793 169 G HN 0.131 nan 8.290 nan 0.000 0.535 170 L N 0.596 121.987 121.223 0.280 0.000 2.141 170 L HA -0.013 4.328 4.340 0.002 0.000 0.209 170 L C 2.265 179.336 176.870 0.336 0.000 1.094 170 L CA 0.881 55.853 54.840 0.219 0.000 0.763 170 L CB -0.274 41.748 42.059 -0.062 0.000 0.908 170 L HN 0.088 nan 8.230 nan 0.000 0.437 171 D N -0.779 119.823 120.400 0.336 0.000 2.178 171 D HA -0.211 4.430 4.640 0.002 0.000 0.202 171 D C 1.776 178.158 176.300 0.138 0.000 0.974 171 D CA 0.971 55.133 54.000 0.270 0.000 0.841 171 D CB -0.099 40.848 40.800 0.246 0.000 0.953 171 D HN 0.445 nan 8.370 nan 0.000 0.478 172 W N 1.345 122.605 121.300 -0.067 0.000 2.409 172 W HA -0.116 4.546 4.660 0.002 0.000 0.299 172 W C 1.991 178.431 176.519 -0.133 0.000 1.203 172 W CA 0.575 57.782 57.345 -0.229 0.000 1.298 172 W CB -0.353 28.698 29.460 -0.681 0.000 1.127 172 W HN -0.081 nan 8.180 nan 0.000 0.528 173 L N 0.775 122.056 121.223 0.095 0.000 2.017 173 L HA -0.161 4.180 4.340 0.002 0.000 0.208 173 L C 2.691 179.485 176.870 -0.126 0.000 1.073 173 L CA 2.673 57.506 54.840 -0.011 0.000 0.745 173 L CB -1.601 40.619 42.059 0.267 0.000 0.894 173 L HN 0.087 nan 8.230 nan 0.000 0.432 174 S N -0.312 115.399 115.700 0.020 0.000 2.353 174 S HA -0.289 4.182 4.470 0.002 0.000 0.222 174 S C 1.985 176.508 174.600 -0.128 0.000 1.035 174 S CA 1.803 60.007 58.200 0.008 0.000 1.025 174 S CB -0.599 62.654 63.200 0.088 0.000 0.902 174 S HN 0.701 nan 8.310 nan 0.000 0.440 175 N N 0.375 118.960 118.700 -0.192 0.000 2.272 175 N HA -0.100 4.641 4.740 0.002 0.000 0.185 175 N C 1.835 177.148 175.510 -0.328 0.000 1.014 175 N CA 1.366 54.273 53.050 -0.239 0.000 0.870 175 N CB -0.156 38.180 38.487 -0.251 0.000 0.975 175 N HN 0.382 nan 8.380 nan 0.000 0.433 176 Q N -0.417 119.082 119.800 -0.501 0.000 2.269 176 Q HA 0.078 4.419 4.340 0.002 0.000 0.201 176 Q C 1.880 177.716 176.000 -0.273 0.000 0.946 176 Q CA 0.591 56.096 55.803 -0.497 0.000 0.877 176 Q CB 0.138 28.366 28.738 -0.851 0.000 0.963 176 Q HN 0.508 nan 8.270 nan 0.000 0.472 177 L N -0.454 120.642 121.223 -0.211 0.000 2.307 177 L HA 0.048 4.389 4.340 0.002 0.000 0.211 177 L C 2.565 179.370 176.870 -0.108 0.000 1.099 177 L CA 0.325 55.086 54.840 -0.132 0.000 0.816 177 L CB -0.212 41.784 42.059 -0.104 0.000 0.952 177 L HN 0.094 nan 8.230 nan 0.000 0.455 178 R N 0.354 120.786 120.500 -0.113 0.000 2.061 178 R HA -0.059 4.282 4.340 0.002 0.000 0.230 178 R C 0.752 177.003 176.300 -0.082 0.000 1.140 178 R CA 1.072 57.119 56.100 -0.089 0.000 0.940 178 R CB 0.188 30.436 30.300 -0.088 0.000 0.839 178 R HN 0.351 nan 8.270 nan 0.000 0.429 179 N N 0.000 118.642 118.700 -0.096 0.000 1.763 179 N HA 0.000 4.741 4.740 0.002 0.000 0.220 179 N CA 0.000 53.002 53.050 -0.080 0.000 0.885 179 N CB 0.000 38.439 38.487 -0.080 0.000 1.341 179 N HN 0.000 nan 8.380 nan 0.000 0.667