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 2vhp_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.002 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 M N 2.719 122.317 119.600 -0.003 0.000 3.709 2 M HA 0.131 4.611 4.480 -0.000 0.000 0.202 2 M C 1.252 177.550 176.300 -0.004 0.000 1.360 2 M CA -0.153 55.144 55.300 -0.004 0.000 1.600 2 M CB -0.456 32.141 32.600 -0.005 0.000 1.061 2 M HN 0.585 nan 8.290 nan 0.000 0.575 3 Q N 0.682 120.481 119.800 -0.002 0.000 1.956 3 Q HA -0.178 4.162 4.340 -0.000 0.000 0.208 3 Q C 0.249 176.248 176.000 -0.002 0.000 0.998 3 Q CA 1.794 57.597 55.803 -0.001 0.000 0.855 3 Q CB -0.208 28.530 28.738 0.001 0.000 0.928 3 Q HN 0.680 nan 8.270 nan 0.000 0.418 4 D N 0.475 120.873 120.400 -0.004 0.000 2.349 4 D HA 0.114 4.754 4.640 -0.000 0.000 0.232 4 D C -1.961 174.333 176.300 -0.011 0.000 1.071 4 D CA -1.856 52.141 54.000 -0.007 0.000 0.832 4 D CB 1.436 42.232 40.800 -0.006 0.000 1.086 4 D HN -0.063 nan 8.370 nan 0.000 0.504 5 P HA 0.180 nan 4.420 nan 0.000 0.262 5 P C 0.138 177.424 177.300 -0.022 0.000 1.304 5 P CA -0.048 63.042 63.100 -0.016 0.000 0.859 5 P CB 0.346 32.036 31.700 -0.016 0.000 1.310 6 I N -0.313 120.242 120.570 -0.024 0.000 3.816 6 I HA 0.257 4.427 4.170 -0.000 0.000 0.334 6 I C 1.649 177.746 176.117 -0.033 0.000 1.551 6 I CA -0.217 61.064 61.300 -0.031 0.000 1.153 6 I CB -0.302 37.678 38.000 -0.034 0.000 1.197 6 I HN -0.090 nan 8.210 nan 0.000 0.439 7 A N -0.651 122.152 122.820 -0.029 0.000 1.984 7 A HA 0.036 4.356 4.320 -0.000 0.000 0.203 7 A C 1.992 179.557 177.584 -0.031 0.000 1.292 7 A CA 0.286 52.304 52.037 -0.031 0.000 0.782 7 A CB -0.194 18.792 19.000 -0.024 0.000 0.924 7 A HN 0.284 nan 8.150 nan 0.000 0.475 8 D N -0.229 120.156 120.400 -0.025 0.000 2.191 8 D HA -0.213 4.427 4.640 -0.000 0.000 0.190 8 D C 1.533 177.817 176.300 -0.027 0.000 1.007 8 D CA 1.597 55.584 54.000 -0.022 0.000 0.865 8 D CB -0.068 40.722 40.800 -0.018 0.000 0.929 8 D HN 0.418 nan 8.370 nan 0.000 0.447 9 M N 0.230 119.811 119.600 -0.032 0.000 2.563 9 M HA -0.022 4.458 4.480 -0.000 0.000 0.231 9 M C 0.682 176.954 176.300 -0.048 0.000 1.136 9 M CA 0.156 55.434 55.300 -0.037 0.000 1.026 9 M CB 0.363 32.939 32.600 -0.040 0.000 1.597 9 M HN -0.004 nan 8.290 nan 0.000 0.495 10 L N -0.948 120.243 121.223 -0.053 0.000 2.781 10 L HA 0.137 4.477 4.340 -0.000 0.000 0.245 10 L C 1.807 178.634 176.870 -0.072 0.000 1.118 10 L CA 0.781 55.577 54.840 -0.074 0.000 0.918 10 L CB 0.003 42.015 42.059 -0.079 0.000 1.246 10 L HN 0.360 nan 8.230 nan 0.000 0.526 11 T N -4.129 110.394 114.554 -0.051 0.000 3.151 11 T HA 0.051 4.401 4.350 -0.000 0.000 0.239 11 T C 1.872 176.553 174.700 -0.031 0.000 0.979 11 T CA -0.158 61.917 62.100 -0.043 0.000 1.194 11 T CB 0.057 68.906 68.868 -0.032 0.000 0.982 11 T HN -0.070 nan 8.240 nan 0.000 0.428 12 R N 1.011 121.498 120.500 -0.023 0.000 2.154 12 R HA -0.027 4.313 4.340 -0.000 0.000 0.248 12 R C 2.326 178.617 176.300 -0.015 0.000 1.155 12 R CA 1.710 57.803 56.100 -0.012 0.000 0.979 12 R CB -0.904 29.392 30.300 -0.008 0.000 0.869 12 R HN 0.486 nan 8.270 nan 0.000 0.452 13 I N 0.154 120.707 120.570 -0.029 0.000 2.039 13 I HA -0.387 3.783 4.170 -0.000 0.000 0.233 13 I C 2.650 178.738 176.117 -0.049 0.000 1.040 13 I CA 1.604 62.879 61.300 -0.043 0.000 1.308 13 I CB -0.536 37.427 38.000 -0.062 0.000 1.035 13 I HN 0.229 nan 8.210 nan 0.000 0.392 14 R N 0.995 121.457 120.500 -0.063 0.000 2.132 14 R HA -0.220 4.120 4.340 -0.000 0.000 0.233 14 R C 2.255 178.540 176.300 -0.024 0.000 1.125 14 R CA 2.344 58.408 56.100 -0.059 0.000 0.914 14 R CB -0.382 29.878 30.300 -0.067 0.000 0.845 14 R HN 0.435 nan 8.270 nan 0.000 0.431 15 N N -0.509 118.181 118.700 -0.017 0.000 2.091 15 N HA -0.184 4.556 4.740 -0.000 0.000 0.193 15 N C 1.756 177.277 175.510 0.018 0.000 1.021 15 N CA 1.594 54.644 53.050 0.000 0.000 0.862 15 N CB -0.529 37.956 38.487 -0.002 0.000 1.018 15 N HN 0.455 nan 8.380 nan 0.000 0.429 16 G N 1.711 110.521 108.800 0.017 0.000 2.491 16 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 16 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 16 G C 1.408 176.356 174.900 0.080 0.000 1.180 16 G CA 0.521 45.646 45.100 0.041 0.000 0.774 16 G HN 0.326 nan 8.290 nan 0.000 0.562 17 Q N 0.134 119.966 119.800 0.053 0.000 2.308 17 Q HA -0.084 4.256 4.340 -0.000 0.000 0.209 17 Q C 2.309 178.421 176.000 0.187 0.000 0.985 17 Q CA 1.353 57.214 55.803 0.096 0.000 0.881 17 Q CB -0.177 28.556 28.738 -0.008 0.000 0.917 17 Q HN 0.527 nan 8.270 nan 0.000 0.443 18 A N -0.918 121.965 122.820 0.105 0.000 2.538 18 A HA 0.476 4.796 4.320 -0.000 0.000 0.269 18 A C 1.247 178.866 177.584 0.059 0.000 1.231 18 A CA 0.399 52.485 52.037 0.083 0.000 0.948 18 A CB 0.524 19.553 19.000 0.048 0.000 1.110 18 A HN 0.166 nan 8.150 nan 0.000 0.529 19 A N 0.393 123.255 122.820 0.070 0.000 2.460 19 A HA 0.294 4.614 4.320 -0.000 0.000 0.258 19 A C 0.610 178.228 177.584 0.057 0.000 1.300 19 A CA -0.022 52.044 52.037 0.049 0.000 0.913 19 A CB -0.541 18.485 19.000 0.042 0.000 1.031 19 A HN 0.417 nan 8.150 nan 0.000 0.512 20 N N 0.182 118.930 118.700 0.080 0.000 2.666 20 N HA -0.153 4.587 4.740 -0.000 0.000 0.248 20 N C -0.275 175.269 175.510 0.056 0.000 1.118 20 N CA 1.090 54.138 53.050 -0.003 0.000 0.722 20 N CB -0.689 37.734 38.487 -0.108 0.000 1.050 20 N HN 0.503 nan 8.380 nan 0.000 0.550 21 K N 0.452 120.962 120.400 0.183 0.000 2.202 21 K HA 0.406 4.726 4.320 -0.000 0.000 0.264 21 K C 1.410 178.121 176.600 0.186 0.000 1.010 21 K CA 0.411 56.781 56.287 0.138 0.000 0.940 21 K CB 0.933 33.492 32.500 0.098 0.000 0.983 21 K HN 0.116 nan 8.250 nan 0.000 0.475 22 A N 2.619 125.506 122.820 0.111 0.000 1.908 22 A HA -0.144 4.176 4.320 -0.000 0.000 0.211 22 A C 1.121 178.771 177.584 0.111 0.000 1.225 22 A CA 2.746 54.846 52.037 0.104 0.000 0.689 22 A CB -0.567 18.470 19.000 0.062 0.000 0.843 22 A HN 0.815 nan 8.150 nan 0.000 0.472 23 A N -3.920 118.944 122.820 0.074 0.000 3.389 23 A HA 0.699 5.019 4.320 -0.000 0.000 0.179 23 A C -0.578 177.033 177.584 0.046 0.000 0.848 23 A CA 0.351 52.423 52.037 0.057 0.000 1.090 23 A CB 0.465 19.496 19.000 0.051 0.000 1.808 23 A HN 1.526 nan 8.150 nan 0.000 0.715 24 V N -0.661 119.276 119.914 0.039 0.000 2.811 24 V HA 0.357 4.477 4.120 -0.000 0.000 0.253 24 V C -0.516 175.594 176.094 0.028 0.000 1.801 24 V CA -0.088 62.230 62.300 0.031 0.000 0.886 24 V CB 1.138 32.976 31.823 0.025 0.000 1.362 24 V HN 1.356 nan 8.190 nan 0.000 0.455 25 T N 5.352 119.921 114.554 0.024 0.000 2.909 25 T HA 0.857 5.207 4.350 -0.000 0.000 0.289 25 T C -0.479 174.228 174.700 0.012 0.000 1.005 25 T CA -0.056 62.056 62.100 0.021 0.000 1.084 25 T CB 0.770 69.650 68.868 0.020 0.000 0.975 25 T HN 1.275 nan 8.240 nan 0.000 0.509 26 M N 3.370 122.974 119.600 0.007 0.000 2.426 26 M HA 0.566 5.046 4.480 -0.000 0.000 0.289 26 M C -2.980 173.317 176.300 -0.005 0.000 1.168 26 M CA -1.875 53.424 55.300 -0.001 0.000 0.933 26 M CB 2.005 34.602 32.600 -0.006 0.000 1.750 26 M HN 0.304 nan 8.290 nan 0.000 0.494 27 P HA 0.035 nan 4.420 nan 0.000 0.272 27 P C -0.665 176.626 177.300 -0.016 0.000 1.225 27 P CA 0.084 63.179 63.100 -0.008 0.000 0.800 27 P CB 0.429 32.124 31.700 -0.008 0.000 0.894 28 S N -1.255 114.434 115.700 -0.017 0.000 2.632 28 S HA 0.768 5.238 4.470 -0.000 0.000 0.289 28 S C -0.535 174.049 174.600 -0.028 0.000 1.115 28 S CA -0.375 57.809 58.200 -0.027 0.000 0.889 28 S CB 1.611 64.795 63.200 -0.026 0.000 1.116 28 S HN 0.704 nan 8.310 nan 0.000 0.486 29 S N 0.568 116.245 115.700 -0.038 0.000 2.776 29 S HA 0.523 4.993 4.470 -0.000 0.000 0.292 29 S C 0.241 174.815 174.600 -0.043 0.000 1.187 29 S CA -0.908 57.270 58.200 -0.035 0.000 0.834 29 S CB 1.344 64.523 63.200 -0.035 0.000 1.199 29 S HN 0.815 nan 8.310 nan 0.000 0.514 30 K N -0.883 119.495 120.400 -0.036 0.000 2.305 30 K HA 0.147 4.467 4.320 -0.000 0.000 0.199 30 K C 1.493 178.064 176.600 -0.048 0.000 1.047 30 K CA 0.396 56.660 56.287 -0.038 0.000 0.976 30 K CB -0.232 32.252 32.500 -0.025 0.000 0.765 30 K HN 0.500 nan 8.250 nan 0.000 0.474 31 L N 1.682 122.877 121.223 -0.046 0.000 1.995 31 L HA -0.072 4.268 4.340 -0.000 0.000 0.206 31 L C 1.629 178.456 176.870 -0.071 0.000 1.098 31 L CA 1.750 56.560 54.840 -0.051 0.000 0.762 31 L CB -0.582 41.452 42.059 -0.042 0.000 0.900 31 L HN -0.056 nan 8.230 nan 0.000 0.441 32 K N -0.681 119.676 120.400 -0.072 0.000 2.159 32 K HA -0.311 4.009 4.320 -0.000 0.000 0.217 32 K C 1.699 178.212 176.600 -0.144 0.000 1.048 32 K CA 2.311 58.543 56.287 -0.093 0.000 0.941 32 K CB -1.143 31.306 32.500 -0.084 0.000 0.738 32 K HN 0.302 nan 8.250 nan 0.000 0.469 33 V N 0.760 120.583 119.914 -0.152 0.000 2.300 33 V HA -0.409 3.711 4.120 -0.000 0.000 0.234 33 V C 2.246 178.229 176.094 -0.186 0.000 0.981 33 V CA 2.269 64.451 62.300 -0.197 0.000 1.026 33 V CB -1.175 30.575 31.823 -0.123 0.000 0.678 33 V HN 0.598 nan 8.190 nan 0.000 0.503 34 A N -0.169 122.584 122.820 -0.112 0.000 1.929 34 A HA -0.301 4.019 4.320 -0.000 0.000 0.221 34 A C 2.004 179.544 177.584 -0.073 0.000 1.211 34 A CA 2.958 54.949 52.037 -0.076 0.000 0.657 34 A CB -0.933 18.038 19.000 -0.048 0.000 0.827 34 A HN 0.627 nan 8.150 nan 0.000 0.462 35 I N -0.607 119.918 120.570 -0.075 0.000 2.039 35 I HA -0.332 3.838 4.170 -0.000 0.000 0.233 35 I C 2.987 179.069 176.117 -0.058 0.000 1.040 35 I CA 1.422 62.689 61.300 -0.055 0.000 1.308 35 I CB -0.940 37.026 38.000 -0.057 0.000 1.035 35 I HN 0.392 nan 8.210 nan 0.000 0.392 36 A N 1.397 124.153 122.820 -0.106 0.000 1.909 36 A HA -0.378 3.942 4.320 -0.000 0.000 0.221 36 A C 2.179 179.735 177.584 -0.047 0.000 1.223 36 A CA 2.824 54.794 52.037 -0.111 0.000 0.658 36 A CB -1.524 17.319 19.000 -0.261 0.000 0.831 36 A HN 0.712 nan 8.150 nan 0.000 0.462 37 N N -0.133 118.494 118.700 -0.122 0.000 2.348 37 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 37 N C 1.114 176.680 175.510 0.092 0.000 1.019 37 N CA 1.657 54.754 53.050 0.078 0.000 0.880 37 N CB -0.115 38.396 38.487 0.039 0.000 0.965 37 N HN 0.406 nan 8.380 nan 0.000 0.437 38 V N 1.340 121.277 119.914 0.039 0.000 3.170 38 V HA 0.149 4.269 4.120 -0.000 0.000 0.354 38 V C 0.709 176.837 176.094 0.057 0.000 1.350 38 V CA -0.112 62.211 62.300 0.038 0.000 1.244 38 V CB -0.148 31.687 31.823 0.021 0.000 1.222 38 V HN 0.165 nan 8.190 nan 0.000 0.478 39 L N -0.370 120.902 121.223 0.082 0.000 2.624 39 L HA 0.271 4.611 4.340 -0.000 0.000 0.222 39 L C 1.987 178.890 176.870 0.054 0.000 1.046 39 L CA 1.226 56.138 54.840 0.120 0.000 0.872 39 L CB -1.450 40.728 42.059 0.198 0.000 1.190 39 L HN 0.343 nan 8.230 nan 0.000 0.487 40 K N 1.912 122.371 120.400 0.099 0.000 2.013 40 K HA -0.275 4.045 4.320 -0.000 0.000 0.225 40 K C 1.521 178.124 176.600 0.005 0.000 1.056 40 K CA 2.913 59.254 56.287 0.090 0.000 0.971 40 K CB -0.117 32.501 32.500 0.197 0.000 0.731 40 K HN 0.412 nan 8.250 nan 0.000 0.450 41 E N -0.178 120.025 120.200 0.006 0.000 2.478 41 E HA -0.108 4.242 4.350 -0.000 0.000 0.198 41 E C 1.453 178.000 176.600 -0.089 0.000 1.046 41 E CA 0.620 57.001 56.400 -0.031 0.000 0.870 41 E CB 0.175 29.869 29.700 -0.009 0.000 0.818 41 E HN 0.400 nan 8.360 nan 0.000 0.527 42 E N 0.015 120.130 120.200 -0.141 0.000 2.389 42 E HA 0.092 4.442 4.350 -0.000 0.000 0.199 42 E C 0.967 177.265 176.600 -0.504 0.000 0.978 42 E CA 0.597 56.831 56.400 -0.277 0.000 0.912 42 E CB 0.802 30.347 29.700 -0.257 0.000 0.907 42 E HN 0.259 nan 8.360 nan 0.000 0.494 43 G N 1.335 109.883 108.800 -0.421 0.000 2.742 43 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.257 43 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.257 43 G C -0.033 174.537 174.900 -0.550 0.000 1.143 43 G CA -0.016 44.848 45.100 -0.393 0.000 1.064 43 G HN 0.151 nan 8.290 nan 0.000 0.529 44 F N -0.656 119.281 119.950 -0.022 0.000 2.856 44 F HA 0.370 4.897 4.527 0.000 0.000 0.338 44 F C 1.272 177.046 175.800 -0.044 0.000 1.005 44 F CA -0.216 57.761 58.000 -0.039 0.000 1.155 44 F CB 0.394 39.369 39.000 -0.042 0.000 1.010 44 F HN 0.436 nan 8.300 nan 0.000 0.587 45 I N -2.335 118.309 120.570 0.123 0.000 2.533 45 I HA 0.446 4.616 4.170 -0.000 0.000 0.290 45 I C 0.619 176.760 176.117 0.041 0.000 1.056 45 I CA -0.646 60.700 61.300 0.076 0.000 1.057 45 I CB 2.182 40.246 38.000 0.107 0.000 1.240 45 I HN -0.060 nan 8.210 nan 0.000 0.423 46 E N 2.454 122.668 120.200 0.023 0.000 2.153 46 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 46 E C -0.338 176.249 176.600 -0.022 0.000 0.988 46 E CA 1.312 57.713 56.400 0.001 0.000 0.811 46 E CB 0.113 29.817 29.700 0.005 0.000 0.746 46 E HN 0.823 nan 8.360 nan 0.000 0.466 47 D N -2.629 117.770 120.400 -0.003 0.000 4.334 47 D HA 0.189 4.829 4.640 -0.000 0.000 0.374 47 D C -1.724 174.613 176.300 0.061 0.000 1.673 47 D CA -0.225 53.741 54.000 -0.056 0.000 0.950 47 D CB 0.230 40.878 40.800 -0.254 0.000 1.482 47 D HN 0.006 nan 8.370 nan 0.000 0.590 48 F N -1.251 118.701 119.950 0.003 0.000 2.817 48 F HA 0.757 5.284 4.527 0.000 0.000 0.317 48 F C -1.591 174.211 175.800 0.003 0.000 1.168 48 F CA -0.864 57.138 58.000 0.003 0.000 0.911 48 F CB 1.617 40.618 39.000 0.002 0.000 1.337 48 F HN 0.253 nan 8.300 nan 0.000 0.464 49 K N 0.479 121.121 120.400 0.403 0.000 2.536 49 K HA 0.725 5.045 4.320 -0.000 0.000 0.269 49 K C -2.204 174.542 176.600 0.245 0.000 0.965 49 K CA -1.096 55.362 56.287 0.285 0.000 0.860 49 K CB 2.955 35.520 32.500 0.109 0.000 1.423 49 K HN 0.833 nan 8.250 nan 0.000 0.438 50 V N 2.829 122.850 119.914 0.177 0.000 2.558 50 V HA 0.329 4.449 4.120 -0.000 0.000 0.261 50 V C -0.969 175.164 176.094 0.065 0.000 0.958 50 V CA -0.139 62.220 62.300 0.100 0.000 0.852 50 V CB 0.910 32.788 31.823 0.091 0.000 1.067 50 V HN 0.843 nan 8.190 nan 0.000 0.468 51 E N 3.335 123.564 120.200 0.049 0.000 3.751 51 E HA 0.808 5.158 4.350 -0.000 0.000 0.281 51 E C 0.543 177.157 176.600 0.024 0.000 1.086 51 E CA -0.159 56.262 56.400 0.035 0.000 1.579 51 E CB 0.876 30.595 29.700 0.032 0.000 1.666 51 E HN 1.259 nan 8.360 nan 0.000 0.655 52 G N 1.280 110.091 108.800 0.019 0.000 2.797 52 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.686 52 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.686 52 G C 0.083 174.990 174.900 0.012 0.000 1.452 52 G CA 0.306 45.414 45.100 0.013 0.000 0.986 52 G HN 0.672 nan 8.290 nan 0.000 0.595 53 D N -0.483 119.922 120.400 0.009 0.000 2.097 53 D HA -0.003 4.637 4.640 -0.000 0.000 0.197 53 D C 1.670 177.974 176.300 0.006 0.000 0.984 53 D CA 2.520 56.524 54.000 0.008 0.000 0.826 53 D CB -0.047 40.757 40.800 0.006 0.000 0.973 53 D HN 1.098 nan 8.370 nan 0.000 0.460 54 T N -2.454 112.103 114.554 0.005 0.000 3.259 54 T HA 0.102 4.452 4.350 -0.000 0.000 0.287 54 T C -0.482 174.219 174.700 0.001 0.000 0.874 54 T CA -0.504 61.597 62.100 0.003 0.000 0.878 54 T CB 0.003 68.873 68.868 0.002 0.000 1.223 54 T HN -0.126 nan 8.240 nan 0.000 0.630 55 K N 3.032 123.433 120.400 0.003 0.000 3.016 55 K HA 0.378 4.698 4.320 -0.000 0.000 0.226 55 K C -2.938 173.664 176.600 0.003 0.000 1.245 55 K CA -1.757 54.531 56.287 0.002 0.000 1.174 55 K CB 0.678 33.179 32.500 0.002 0.000 1.572 55 K HN 0.332 nan 8.250 nan 0.000 0.462 56 P HA 0.095 nan 4.420 nan 0.000 0.271 56 P C 0.295 177.598 177.300 0.005 0.000 1.233 56 P CA 0.062 63.165 63.100 0.005 0.000 0.764 56 P CB 0.778 32.480 31.700 0.003 0.000 0.825 57 E N 1.846 122.053 120.200 0.011 0.000 3.473 57 E HA 0.350 4.700 4.350 -0.000 0.000 0.309 57 E C -0.344 176.267 176.600 0.017 0.000 1.502 57 E CA -0.239 56.168 56.400 0.013 0.000 1.525 57 E CB 0.181 29.891 29.700 0.017 0.000 1.183 57 E HN 0.279 nan 8.360 nan 0.000 0.757 58 L N 0.781 122.019 121.223 0.025 0.000 2.969 58 L HA 0.085 4.425 4.340 -0.000 0.000 0.250 58 L C -1.342 175.561 176.870 0.055 0.000 0.953 58 L CA -0.153 54.709 54.840 0.036 0.000 1.066 58 L CB 1.515 43.577 42.059 0.004 0.000 1.497 58 L HN 0.322 nan 8.230 nan 0.000 0.512 59 E N 4.600 124.853 120.200 0.088 0.000 2.292 59 E HA 0.146 4.496 4.350 -0.000 0.000 0.265 59 E C -0.828 175.843 176.600 0.119 0.000 1.093 59 E CA 0.023 56.478 56.400 0.092 0.000 0.922 59 E CB 1.253 31.008 29.700 0.091 0.000 1.001 59 E HN 0.308 nan 8.360 nan 0.000 0.444 60 L N 4.815 126.087 121.223 0.081 0.000 2.335 60 L HA 0.139 4.479 4.340 -0.000 0.000 0.268 60 L C 0.168 177.075 176.870 0.062 0.000 1.037 60 L CA -0.218 54.671 54.840 0.081 0.000 0.895 60 L CB 1.041 43.129 42.059 0.048 0.000 1.266 60 L HN 0.371 nan 8.230 nan 0.000 0.439 61 T N 1.544 116.140 114.554 0.070 0.000 2.738 61 T HA 0.345 4.695 4.350 -0.000 0.000 0.294 61 T C 0.780 175.494 174.700 0.023 0.000 0.914 61 T CA -0.601 61.526 62.100 0.045 0.000 1.052 61 T CB 0.718 69.608 68.868 0.036 0.000 0.897 61 T HN 0.242 nan 8.240 nan 0.000 0.522 62 L N 2.462 123.682 121.223 -0.004 0.000 2.491 62 L HA 0.524 4.864 4.340 -0.000 0.000 0.164 62 L C 0.839 177.636 176.870 -0.122 0.000 0.979 62 L CA 0.386 55.163 54.840 -0.104 0.000 1.124 62 L CB -0.212 41.709 42.059 -0.230 0.000 1.685 62 L HN 0.847 nan 8.230 nan 0.000 0.467 63 K N -1.047 119.155 120.400 -0.331 0.000 2.594 63 K HA 0.193 4.513 4.320 -0.000 0.000 0.274 63 K C -2.207 174.202 176.600 -0.319 0.000 1.025 63 K CA -0.481 55.704 56.287 -0.171 0.000 1.010 63 K CB 0.410 32.895 32.500 -0.025 0.000 1.377 63 K HN 0.302 nan 8.250 nan 0.000 0.429 64 Y N 5.150 125.506 120.300 0.093 0.000 2.749 64 Y HA 0.219 4.769 4.550 -0.000 0.000 0.343 64 Y C 0.841 176.812 175.900 0.119 0.000 1.015 64 Y CA -1.098 57.062 58.100 0.100 0.000 1.270 64 Y CB 0.274 38.766 38.460 0.054 0.000 1.097 64 Y HN 0.642 nan 8.280 nan 0.000 0.571 65 F N 1.544 121.574 119.950 0.134 0.000 2.024 65 F HA -0.303 4.224 4.527 -0.000 0.000 0.296 65 F C 1.407 177.260 175.800 0.089 0.000 1.137 65 F CA 2.080 60.134 58.000 0.091 0.000 1.200 65 F CB 0.145 39.185 39.000 0.067 0.000 0.954 65 F HN 0.431 nan 8.300 nan 0.000 0.497 66 Q N -0.835 118.958 119.800 -0.012 0.000 3.028 66 Q HA 0.245 4.585 4.340 -0.000 0.000 0.204 66 Q C 1.971 177.970 176.000 -0.002 0.000 1.155 66 Q CA 0.286 56.010 55.803 -0.131 0.000 0.447 66 Q CB -0.692 28.067 28.738 0.035 0.000 5.412 66 Q HN 0.386 nan 8.270 nan 0.000 0.322 67 G N 0.468 109.277 108.800 0.016 0.000 2.408 67 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.217 67 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.217 67 G C 0.160 175.100 174.900 0.067 0.000 1.150 67 G CA 0.722 45.833 45.100 0.019 0.000 0.776 67 G HN 0.181 nan 8.290 nan 0.000 0.542 68 K N -0.032 120.438 120.400 0.117 0.000 2.139 68 K HA 0.693 5.013 4.320 -0.000 0.000 0.243 68 K C 0.452 177.193 176.600 0.234 0.000 0.983 68 K CA -0.277 56.102 56.287 0.154 0.000 0.890 68 K CB 1.711 34.281 32.500 0.116 0.000 1.090 68 K HN 0.147 nan 8.250 nan 0.000 0.445 69 A N 0.307 123.273 122.820 0.243 0.000 2.256 69 A HA 0.172 4.492 4.320 -0.000 0.000 0.276 69 A C 0.856 178.504 177.584 0.106 0.000 1.259 69 A CA 0.132 52.279 52.037 0.184 0.000 0.813 69 A CB -0.207 18.831 19.000 0.064 0.000 1.200 69 A HN 0.699 nan 8.150 nan 0.000 0.506 70 V N -2.179 117.750 119.914 0.025 0.000 3.596 70 V HA 0.401 4.521 4.120 -0.000 0.000 0.289 70 V C 0.276 176.402 176.094 0.053 0.000 1.336 70 V CA 0.509 62.870 62.300 0.101 0.000 1.137 70 V CB -1.212 30.702 31.823 0.152 0.000 0.966 70 V HN 1.235 nan 8.190 nan 0.000 0.428 71 V N -1.226 118.654 119.914 -0.056 0.000 2.686 71 V HA 0.674 4.793 4.120 -0.000 0.000 0.306 71 V C 0.440 176.487 176.094 -0.079 0.000 1.065 71 V CA 0.044 62.249 62.300 -0.158 0.000 0.894 71 V CB 2.097 33.757 31.823 -0.271 0.000 1.004 71 V HN 0.384 nan 8.190 nan 0.000 0.424 72 E N 2.265 122.425 120.200 -0.067 0.000 2.498 72 E HA 0.329 4.679 4.350 -0.000 0.000 0.203 72 E C 0.189 176.761 176.600 -0.047 0.000 1.013 72 E CA 0.213 56.597 56.400 -0.027 0.000 0.927 72 E CB 1.128 30.832 29.700 0.007 0.000 1.012 72 E HN 0.738 nan 8.360 nan 0.000 0.482 73 S N 0.061 115.696 115.700 -0.107 0.000 2.602 73 S HA 0.487 4.957 4.470 -0.000 0.000 0.301 73 S C -1.630 172.792 174.600 -0.297 0.000 1.091 73 S CA -0.799 57.320 58.200 -0.134 0.000 0.895 73 S CB 0.900 64.083 63.200 -0.029 0.000 1.090 73 S HN 0.405 nan 8.310 nan 0.000 0.449 74 I N 2.476 122.832 120.570 -0.356 0.000 2.918 74 I HA 0.837 5.007 4.170 -0.000 0.000 0.301 74 I C -2.108 173.728 176.117 -0.469 0.000 1.312 74 I CA -0.310 60.676 61.300 -0.523 0.000 1.007 74 I CB 2.064 39.831 38.000 -0.387 0.000 1.281 74 I HN 0.679 nan 8.210 nan 0.000 0.440 75 Q N 3.458 122.920 119.800 -0.563 0.000 2.633 75 Q HA 0.512 4.852 4.340 -0.000 0.000 0.289 75 Q C -1.506 174.400 176.000 -0.158 0.000 0.940 75 Q CA -0.619 55.014 55.803 -0.283 0.000 0.785 75 Q CB 2.068 30.716 28.738 -0.150 0.000 1.467 75 Q HN 0.789 nan 8.270 nan 0.000 0.401 76 R N -0.132 120.330 120.500 -0.063 0.000 2.531 76 R HA 0.745 5.085 4.340 -0.000 0.000 0.260 76 R C 0.208 176.523 176.300 0.024 0.000 1.144 76 R CA 0.920 57.006 56.100 -0.025 0.000 1.171 76 R CB 0.589 30.874 30.300 -0.025 0.000 1.199 76 R HN 0.583 nan 8.270 nan 0.000 0.594 77 V N -4.300 115.625 119.914 0.019 0.000 4.671 77 V HA 0.140 4.260 4.120 -0.000 0.000 0.141 77 V C 0.142 176.244 176.094 0.012 0.000 1.346 77 V CA 0.149 62.468 62.300 0.031 0.000 0.938 77 V CB -0.605 31.252 31.823 0.056 0.000 1.034 77 V HN 0.618 nan 8.190 nan 0.000 0.635 78 S N 4.426 120.120 115.700 -0.010 0.000 2.611 78 S HA 0.306 4.776 4.470 -0.000 0.000 0.317 78 S C 0.258 174.852 174.600 -0.011 0.000 1.208 78 S CA -0.097 58.086 58.200 -0.029 0.000 1.217 78 S CB -0.639 62.515 63.200 -0.077 0.000 1.085 78 S HN 0.755 nan 8.310 nan 0.000 0.529 79 R N 3.658 124.163 120.500 0.009 0.000 2.673 79 R HA 0.618 4.958 4.340 -0.000 0.000 0.281 79 R C -3.359 172.956 176.300 0.025 0.000 0.991 79 R CA -2.414 53.693 56.100 0.012 0.000 0.896 79 R CB 0.617 30.925 30.300 0.013 0.000 1.201 79 R HN 0.270 nan 8.270 nan 0.000 0.457 80 P HA 0.014 nan 4.420 nan 0.000 0.271 80 P C 0.651 177.965 177.300 0.024 0.000 1.238 80 P CA 1.142 64.257 63.100 0.025 0.000 0.794 80 P CB 0.417 32.127 31.700 0.017 0.000 0.959 81 G N -0.310 108.504 108.800 0.024 0.000 2.196 81 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.268 81 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.268 81 G C 0.009 174.924 174.900 0.024 0.000 0.975 81 G CA 0.255 45.367 45.100 0.020 0.000 0.648 81 G HN 0.636 nan 8.290 nan 0.000 0.538 82 L N -0.430 120.813 121.223 0.034 0.000 3.996 82 L HA 0.143 4.483 4.340 -0.000 0.000 0.218 82 L C 0.285 177.192 176.870 0.060 0.000 1.038 82 L CA -0.529 54.336 54.840 0.041 0.000 1.412 82 L CB -0.242 41.836 42.059 0.031 0.000 1.786 82 L HN 0.335 nan 8.230 nan 0.000 0.734 83 R N 2.305 122.862 120.500 0.096 0.000 2.571 83 R HA 0.698 5.038 4.340 -0.000 0.000 0.259 83 R C -0.479 175.932 176.300 0.185 0.000 1.226 83 R CA -0.567 55.622 56.100 0.149 0.000 1.157 83 R CB 1.192 31.652 30.300 0.267 0.000 1.220 83 R HN 0.418 nan 8.270 nan 0.000 0.605 84 I N 1.244 121.930 120.570 0.194 0.000 2.590 84 I HA 0.160 4.330 4.170 -0.000 0.000 0.283 84 I C -1.658 174.510 176.117 0.086 0.000 1.154 84 I CA -0.452 60.940 61.300 0.153 0.000 1.067 84 I CB 1.377 39.399 38.000 0.038 0.000 1.243 84 I HN 0.428 nan 8.210 nan 0.000 0.451 85 Y N 5.607 125.909 120.300 0.004 0.000 2.376 85 Y HA 0.476 5.026 4.550 0.000 0.000 0.326 85 Y C -0.022 175.880 175.900 0.003 0.000 0.970 85 Y CA -1.230 56.872 58.100 0.004 0.000 1.248 85 Y CB 1.098 39.559 38.460 0.003 0.000 1.117 85 Y HN 0.215 nan 8.280 nan 0.000 0.476 86 K N 3.801 124.262 120.400 0.103 0.000 2.159 86 K HA 0.515 4.835 4.320 -0.000 0.000 0.266 86 K C 0.162 176.796 176.600 0.056 0.000 0.975 86 K CA -0.836 55.490 56.287 0.065 0.000 0.865 86 K CB 2.187 34.707 32.500 0.033 0.000 1.087 86 K HN 0.680 nan 8.250 nan 0.000 0.446 87 R N 1.049 121.577 120.500 0.047 0.000 2.747 87 R HA 0.047 4.387 4.340 -0.000 0.000 0.278 87 R C 1.415 177.730 176.300 0.025 0.000 1.153 87 R CA -0.326 55.797 56.100 0.037 0.000 1.206 87 R CB 0.324 30.641 30.300 0.029 0.000 1.161 87 R HN 0.469 nan 8.270 nan 0.000 0.589 88 K N 1.185 121.597 120.400 0.021 0.000 2.487 88 K HA -0.078 4.242 4.320 -0.000 0.000 0.192 88 K C -0.369 176.238 176.600 0.011 0.000 1.027 88 K CA 1.505 57.801 56.287 0.015 0.000 1.054 88 K CB 0.245 32.754 32.500 0.015 0.000 0.824 88 K HN 0.543 nan 8.250 nan 0.000 0.510 89 D N 0.226 120.633 120.400 0.011 0.000 2.725 89 D HA -0.085 4.555 4.640 -0.000 0.000 0.269 89 D C 0.118 176.422 176.300 0.007 0.000 1.018 89 D CA -0.083 53.921 54.000 0.007 0.000 0.956 89 D CB -0.144 40.660 40.800 0.006 0.000 1.141 89 D HN 0.234 nan 8.370 nan 0.000 0.478 90 E N 1.224 121.430 120.200 0.009 0.000 2.026 90 E HA 0.122 4.472 4.350 -0.000 0.000 0.249 90 E C -1.056 175.549 176.600 0.009 0.000 1.273 90 E CA 0.116 56.521 56.400 0.008 0.000 0.991 90 E CB -0.370 29.338 29.700 0.013 0.000 1.076 90 E HN 0.172 nan 8.360 nan 0.000 0.438 91 L N 5.014 126.239 121.223 0.004 0.000 2.434 91 L HA 0.486 4.826 4.340 -0.000 0.000 0.260 91 L C -2.274 174.593 176.870 -0.004 0.000 0.983 91 L CA -2.113 52.728 54.840 0.002 0.000 0.820 91 L CB 2.350 44.412 42.059 0.005 0.000 1.361 91 L HN 0.462 nan 8.230 nan 0.000 0.410 92 P HA 0.327 nan 4.420 nan 0.000 0.278 92 P C -0.506 176.785 177.300 -0.015 0.000 1.238 92 P CA -0.604 62.483 63.100 -0.021 0.000 0.794 92 P CB 1.369 33.052 31.700 -0.028 0.000 0.955 93 K N 1.136 121.520 120.400 -0.026 0.000 2.079 93 K HA 0.328 4.648 4.320 -0.000 0.000 0.214 93 K C -0.547 176.047 176.600 -0.010 0.000 1.024 93 K CA 0.733 57.012 56.287 -0.014 0.000 0.948 93 K CB -0.310 32.179 32.500 -0.018 0.000 0.830 93 K HN 0.222 nan 8.250 nan 0.000 0.452 94 V N 0.776 120.667 119.914 -0.039 0.000 2.898 94 V HA -0.118 4.002 4.120 -0.000 0.000 0.422 94 V C -0.786 175.306 176.094 -0.003 0.000 0.682 94 V CA 0.331 62.604 62.300 -0.046 0.000 1.953 94 V CB -0.495 31.354 31.823 0.042 0.000 2.453 94 V HN 0.665 nan 8.190 nan 0.000 0.484 95 M N 4.171 123.752 119.600 -0.031 0.000 2.303 95 M HA -0.291 4.189 4.480 -0.000 0.000 0.189 95 M C 1.157 177.460 176.300 0.005 0.000 0.688 95 M CA 1.720 57.023 55.300 0.003 0.000 0.479 95 M CB -0.777 31.853 32.600 0.050 0.000 1.094 95 M HN 2.556 nan 8.290 nan 0.000 0.907 96 A N -1.523 121.291 122.820 -0.011 0.000 3.790 96 A HA -0.221 4.099 4.320 -0.000 0.000 0.269 96 A C 1.905 179.490 177.584 0.002 0.000 1.009 96 A CA 2.837 54.871 52.037 -0.006 0.000 1.029 96 A CB -2.150 16.849 19.000 -0.001 0.000 1.060 96 A HN 2.310 nan 8.150 nan 0.000 0.818 97 G N -2.892 105.915 108.800 0.012 0.000 2.624 97 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.190 97 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.190 97 G C 0.491 175.412 174.900 0.036 0.000 1.008 97 G CA 0.223 45.335 45.100 0.020 0.000 0.731 97 G HN 1.234 nan 8.290 nan 0.000 0.478 98 L N 1.838 123.085 121.223 0.040 0.000 2.747 98 L HA 0.534 4.874 4.340 -0.000 0.000 0.248 98 L C 1.220 178.151 176.870 0.101 0.000 1.191 98 L CA 0.571 55.444 54.840 0.054 0.000 1.003 98 L CB -0.515 41.568 42.059 0.039 0.000 1.235 98 L HN 0.390 nan 8.230 nan 0.000 0.426 99 G N -0.090 108.779 108.800 0.115 0.000 2.733 99 G HA2 0.740 4.700 3.960 -0.000 0.000 0.288 99 G HA3 0.740 4.700 3.960 -0.000 0.000 0.288 99 G C -0.547 174.453 174.900 0.166 0.000 1.373 99 G CA -0.643 44.564 45.100 0.178 0.000 0.895 99 G HN 0.064 nan 8.290 nan 0.000 0.479 100 I N -2.684 118.010 120.570 0.206 0.000 4.120 100 I HA 0.970 5.140 4.170 -0.000 0.000 0.239 100 I C -0.005 176.203 176.117 0.151 0.000 1.195 100 I CA -1.513 59.881 61.300 0.157 0.000 1.348 100 I CB 1.878 39.976 38.000 0.164 0.000 1.409 100 I HN 0.987 nan 8.210 nan 0.000 0.474 101 A N 1.043 123.932 122.820 0.116 0.000 2.540 101 A HA 0.480 4.800 4.320 -0.000 0.000 0.315 101 A C -0.884 176.736 177.584 0.059 0.000 1.037 101 A CA -0.446 51.653 52.037 0.103 0.000 0.940 101 A CB 0.233 19.300 19.000 0.113 0.000 1.262 101 A HN 1.092 nan 8.150 nan 0.000 0.377 102 V N 0.924 120.863 119.914 0.040 0.000 2.446 102 V HA 0.570 4.690 4.120 -0.000 0.000 0.276 102 V C 0.170 176.263 176.094 -0.002 0.000 1.030 102 V CA -0.395 61.916 62.300 0.018 0.000 1.033 102 V CB 0.599 32.426 31.823 0.007 0.000 0.993 102 V HN 0.804 nan 8.190 nan 0.000 0.477 103 V N 4.829 124.739 119.914 -0.006 0.000 2.347 103 V HA 0.298 4.418 4.120 -0.000 0.000 0.280 103 V C 0.927 177.001 176.094 -0.034 0.000 1.021 103 V CA 0.151 62.437 62.300 -0.024 0.000 0.847 103 V CB 1.491 33.306 31.823 -0.014 0.000 0.990 103 V HN 1.049 nan 8.190 nan 0.000 0.444 104 S N 4.718 120.383 115.700 -0.057 0.000 4.175 104 S HA 0.064 4.534 4.470 -0.000 0.000 0.193 104 S C 1.104 175.676 174.600 -0.046 0.000 1.373 104 S CA -0.064 58.103 58.200 -0.056 0.000 0.908 104 S CB -0.740 62.413 63.200 -0.078 0.000 1.547 104 S HN 1.029 nan 8.310 nan 0.000 0.440 105 T N 1.378 115.916 114.554 -0.027 0.000 3.244 105 T HA 0.055 4.405 4.350 -0.000 0.000 0.422 105 T C 1.516 176.213 174.700 -0.005 0.000 1.121 105 T CA 0.545 62.637 62.100 -0.013 0.000 1.112 105 T CB -0.552 68.313 68.868 -0.005 0.000 1.369 105 T HN 0.372 nan 8.240 nan 0.000 0.513 106 S N 0.267 115.969 115.700 0.004 0.000 2.425 106 S HA 0.062 4.532 4.470 -0.000 0.000 0.225 106 S C 1.941 176.543 174.600 0.004 0.000 1.024 106 S CA 0.512 58.717 58.200 0.008 0.000 0.951 106 S CB -0.279 62.929 63.200 0.012 0.000 0.796 106 S HN 0.545 nan 8.310 nan 0.000 0.498 107 K N 1.075 121.476 120.400 0.001 0.000 2.017 107 K HA 0.305 4.625 4.320 -0.000 0.000 0.207 107 K C 1.699 178.298 176.600 -0.003 0.000 1.035 107 K CA 1.222 57.510 56.287 0.000 0.000 0.947 107 K CB -0.738 31.763 32.500 0.001 0.000 0.749 107 K HN 0.329 nan 8.250 nan 0.000 0.443 108 G N -1.727 107.070 108.800 -0.005 0.000 3.226 108 G HA2 0.319 4.279 3.960 -0.000 0.000 0.175 108 G HA3 0.319 4.279 3.960 -0.000 0.000 0.175 108 G C -1.193 173.699 174.900 -0.014 0.000 1.509 108 G CA -0.076 45.018 45.100 -0.010 0.000 1.046 108 G HN -0.037 nan 8.290 nan 0.000 0.768 109 V N 1.868 121.776 119.914 -0.011 0.000 2.670 109 V HA 0.367 4.487 4.120 -0.000 0.000 0.258 109 V C -0.274 175.818 176.094 -0.003 0.000 0.906 109 V CA -0.320 61.972 62.300 -0.013 0.000 0.887 109 V CB 0.683 32.495 31.823 -0.018 0.000 1.059 109 V HN 0.445 nan 8.190 nan 0.000 0.484 110 M N 1.641 121.240 119.600 -0.001 0.000 1.774 110 M HA 0.505 4.985 4.480 -0.000 0.000 0.176 110 M C 1.144 177.451 176.300 0.013 0.000 1.202 110 M CA 0.688 55.991 55.300 0.005 0.000 0.883 110 M CB 0.259 32.861 32.600 0.004 0.000 1.104 110 M HN 0.681 nan 8.290 nan 0.000 0.482 111 T N -3.152 111.412 114.554 0.016 0.000 2.762 111 T HA 0.439 4.789 4.350 -0.000 0.000 0.272 111 T C 0.441 175.156 174.700 0.024 0.000 0.982 111 T CA -0.292 61.824 62.100 0.027 0.000 1.013 111 T CB 0.395 69.281 68.868 0.031 0.000 1.309 111 T HN 0.627 nan 8.240 nan 0.000 0.572 112 D N 0.639 121.058 120.400 0.032 0.000 2.120 112 D HA -0.226 4.414 4.640 -0.000 0.000 0.191 112 D C 1.839 178.148 176.300 0.015 0.000 0.994 112 D CA 1.233 55.247 54.000 0.024 0.000 0.838 112 D CB -0.443 40.374 40.800 0.029 0.000 0.976 112 D HN 0.531 nan 8.370 nan 0.000 0.447 113 R N 0.666 121.174 120.500 0.014 0.000 2.148 113 R HA 0.056 4.396 4.340 -0.000 0.000 0.227 113 R C 2.166 178.469 176.300 0.006 0.000 1.103 113 R CA 1.028 57.133 56.100 0.008 0.000 0.983 113 R CB -0.290 30.013 30.300 0.005 0.000 0.874 113 R HN 0.303 nan 8.270 nan 0.000 0.451 114 A N 1.006 123.830 122.820 0.007 0.000 1.845 114 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 114 A C 2.377 179.964 177.584 0.005 0.000 1.195 114 A CA 1.691 53.731 52.037 0.005 0.000 0.616 114 A CB -0.949 18.055 19.000 0.006 0.000 0.832 114 A HN 0.448 nan 8.150 nan 0.000 0.443 115 A N -0.307 122.517 122.820 0.006 0.000 1.884 115 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 115 A C 2.275 179.862 177.584 0.005 0.000 1.197 115 A CA 2.101 54.141 52.037 0.005 0.000 0.637 115 A CB -0.571 18.431 19.000 0.004 0.000 0.827 115 A HN 0.558 nan 8.150 nan 0.000 0.450 116 R N -1.199 119.304 120.500 0.006 0.000 2.115 116 R HA -0.115 4.225 4.340 -0.000 0.000 0.230 116 R C 2.467 178.769 176.300 0.004 0.000 1.111 116 R CA 1.074 57.177 56.100 0.005 0.000 0.976 116 R CB -0.288 30.015 30.300 0.005 0.000 0.870 116 R HN 0.774 nan 8.270 nan 0.000 0.445 117 Q N -0.108 119.694 119.800 0.004 0.000 2.344 117 Q HA -0.212 4.128 4.340 -0.000 0.000 0.212 117 Q C 0.983 176.984 176.000 0.003 0.000 0.991 117 Q CA 1.867 57.672 55.803 0.002 0.000 0.897 117 Q CB 0.101 28.840 28.738 0.002 0.000 0.915 117 Q HN 0.394 nan 8.270 nan 0.000 0.438 118 A N -1.371 121.451 122.820 0.003 0.000 2.498 118 A HA 0.443 4.763 4.320 -0.000 0.000 0.238 118 A C 0.573 178.160 177.584 0.005 0.000 1.225 118 A CA 0.635 52.674 52.037 0.004 0.000 0.978 118 A CB 0.956 19.958 19.000 0.004 0.000 1.142 118 A HN 0.396 nan 8.150 nan 0.000 0.552 119 G N 0.343 109.147 108.800 0.006 0.000 2.929 119 G HA2 0.116 4.075 3.960 -0.000 0.000 0.335 119 G HA3 0.116 4.075 3.960 -0.000 0.000 0.335 119 G C -0.941 173.965 174.900 0.009 0.000 1.054 119 G CA -0.031 45.073 45.100 0.007 0.000 1.067 119 G HN 0.598 nan 8.290 nan 0.000 0.472 120 L N 0.600 121.829 121.223 0.010 0.000 2.403 120 L HA 0.902 5.242 4.340 -0.000 0.000 0.253 120 L C 1.283 178.162 176.870 0.015 0.000 1.045 120 L CA 0.236 55.083 54.840 0.012 0.000 0.845 120 L CB 1.244 43.307 42.059 0.008 0.000 1.447 120 L HN 0.800 nan 8.230 nan 0.000 0.411 121 G N -1.237 107.576 108.800 0.021 0.000 2.707 121 G HA2 0.404 4.364 3.960 -0.000 0.000 0.198 121 G HA3 0.404 4.364 3.960 -0.000 0.000 0.198 121 G C 0.786 175.697 174.900 0.017 0.000 1.065 121 G CA 0.960 46.078 45.100 0.029 0.000 0.763 121 G HN 0.961 nan 8.290 nan 0.000 0.625 122 G N 0.680 109.487 108.800 0.011 0.000 2.700 122 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.350 122 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.350 122 G C 0.176 174.998 174.900 -0.130 0.000 1.250 122 G CA 0.986 46.066 45.100 -0.033 0.000 0.978 122 G HN 1.003 nan 8.290 nan 0.000 0.551 123 E N -0.830 119.261 120.200 -0.183 0.000 2.593 123 E HA 0.271 4.621 4.350 -0.000 0.000 0.362 123 E C -0.445 176.044 176.600 -0.184 0.000 0.962 123 E CA -0.619 55.577 56.400 -0.340 0.000 0.760 123 E CB 0.436 29.866 29.700 -0.449 0.000 1.521 123 E HN 1.008 nan 8.360 nan 0.000 0.384 124 I N 5.898 126.393 120.570 -0.126 0.000 2.886 124 I HA -0.018 4.152 4.170 -0.000 0.000 0.293 124 I C 0.562 176.645 176.117 -0.057 0.000 1.157 124 I CA 0.528 61.793 61.300 -0.059 0.000 1.472 124 I CB -0.234 37.754 38.000 -0.020 0.000 1.492 124 I HN 0.619 nan 8.210 nan 0.000 0.652 125 I N 5.136 125.674 120.570 -0.054 0.000 2.086 125 I HA -0.139 4.031 4.170 -0.000 0.000 0.233 125 I C 0.615 176.721 176.117 -0.018 0.000 1.060 125 I CA 1.112 62.384 61.300 -0.048 0.000 1.326 125 I CB -0.553 37.418 38.000 -0.049 0.000 1.067 125 I HN 0.660 nan 8.210 nan 0.000 0.398 126 C N -0.242 119.054 119.300 -0.007 0.000 2.446 126 C HA 0.484 4.944 4.460 -0.000 0.000 0.329 126 C C -0.030 174.974 174.990 0.024 0.000 1.166 126 C CA -1.279 57.735 59.018 -0.007 0.000 1.341 126 C CB -0.370 27.335 27.740 -0.059 0.000 1.970 126 C HN 0.463 nan 8.230 nan 0.000 0.452 127 Y N 3.096 123.375 120.300 -0.035 0.000 2.357 127 Y HA 0.635 5.185 4.550 -0.000 0.000 0.340 127 Y C -0.141 175.722 175.900 -0.062 0.000 1.260 127 Y CA -0.433 57.646 58.100 -0.035 0.000 1.425 127 Y CB 0.716 39.159 38.460 -0.029 0.000 1.326 127 Y HN 0.909 nan 8.280 nan 0.000 0.580 128 V N 0.789 120.569 119.914 -0.223 0.000 2.671 128 V HA 0.808 4.928 4.120 -0.000 0.000 0.292 128 V C -0.403 175.537 176.094 -0.256 0.000 1.115 128 V CA -0.604 61.441 62.300 -0.425 0.000 0.918 128 V CB 0.192 31.797 31.823 -0.363 0.000 1.036 128 V HN 1.301 nan 8.190 nan 0.000 0.445 129 A N 0.000 122.669 122.820 -0.251 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 129 A CB 0.000 19.069 19.000 0.115 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486