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 3jyw_1_O DATA FIRST_RESID 21 DATA SEQUENCE SDNVYLKLLV KLYTFLARRT DAPFNKVVLK ALFLSKINRP PVSVSRIARA DATA SEQUENCE LKQEGAANKT VVVVGTVTDD ARIFEFPKTT VAALRFTAGA RAKIVKAGGE DATA SEQUENCE CITLDQLAVR APKGQNTLIL R 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.624 174.600 0.041 0.000 1.055 21 S CA 0.000 58.225 58.200 0.041 0.000 1.107 21 S CB 0.000 63.237 63.200 0.062 0.000 0.593 22 D N 2.449 122.864 120.400 0.024 0.000 2.318 22 D HA 0.149 4.789 4.640 0.000 0.000 0.233 22 D C -1.288 175.016 176.300 0.007 0.000 1.348 22 D CA -0.243 53.766 54.000 0.014 0.000 0.983 22 D CB 0.873 41.679 40.800 0.010 0.000 1.416 22 D HN 0.423 nan 8.370 nan 0.000 0.558 23 N N 3.117 121.819 118.700 0.004 0.000 2.422 23 N HA 0.077 4.817 4.740 0.000 0.000 0.264 23 N C 1.192 176.707 175.510 0.008 0.000 1.063 23 N CA -0.216 52.847 53.050 0.022 0.000 0.959 23 N CB 1.684 40.184 38.487 0.022 0.000 1.087 23 N HN 0.096 nan 8.380 nan 0.000 0.483 24 V N 4.553 124.467 119.914 -0.000 0.000 2.407 24 V HA -0.223 3.897 4.120 0.000 0.000 0.248 24 V C 1.238 177.207 176.094 -0.210 0.000 1.055 24 V CA 1.589 63.814 62.300 -0.126 0.000 1.049 24 V CB -0.960 30.737 31.823 -0.209 0.000 0.662 24 V HN 0.654 nan 8.190 nan 0.000 0.455 25 Y N -1.216 119.066 120.300 -0.031 0.000 2.314 25 Y HA 0.009 4.559 4.550 -0.000 0.000 0.294 25 Y C 2.070 177.942 175.900 -0.047 0.000 1.119 25 Y CA 0.962 59.044 58.100 -0.030 0.000 1.179 25 Y CB -0.103 38.342 38.460 -0.025 0.000 1.025 25 Y HN 0.160 nan 8.280 nan 0.000 0.541 26 L N 0.336 121.604 121.223 0.075 0.000 2.209 26 L HA -0.007 4.333 4.340 0.000 0.000 0.207 26 L C 2.146 178.953 176.870 -0.104 0.000 1.094 26 L CA 1.602 56.426 54.840 -0.026 0.000 0.790 26 L CB -0.392 41.634 42.059 -0.054 0.000 0.932 26 L HN 0.008 nan 8.230 nan 0.000 0.447 27 K N -1.194 119.147 120.400 -0.097 0.000 2.296 27 K HA -0.074 4.246 4.320 0.000 0.000 0.200 27 K C 1.772 178.324 176.600 -0.081 0.000 1.048 27 K CA 0.707 56.920 56.287 -0.124 0.000 0.966 27 K CB 0.105 32.562 32.500 -0.073 0.000 0.754 27 K HN 0.196 nan 8.250 nan 0.000 0.466 28 L N 0.862 122.050 121.223 -0.058 0.000 2.395 28 L HA -0.012 4.328 4.340 0.000 0.000 0.218 28 L C 1.846 178.715 176.870 -0.002 0.000 1.130 28 L CA 0.963 55.781 54.840 -0.037 0.000 0.826 28 L CB -0.212 41.811 42.059 -0.060 0.000 0.941 28 L HN 0.188 nan 8.230 nan 0.000 0.451 29 L N -1.937 119.285 121.223 -0.003 0.000 2.341 29 L HA -0.059 4.281 4.340 0.000 0.000 0.214 29 L C 2.152 179.043 176.870 0.034 0.000 1.115 29 L CA 0.314 55.178 54.840 0.039 0.000 0.820 29 L CB 0.115 42.175 42.059 0.001 0.000 0.944 29 L HN -0.006 nan 8.230 nan 0.000 0.452 30 V N -0.187 119.686 119.914 -0.068 0.000 2.261 30 V HA -0.258 3.862 4.120 0.000 0.000 0.246 30 V C 2.438 178.579 176.094 0.079 0.000 1.047 30 V CA 1.576 63.835 62.300 -0.070 0.000 1.015 30 V CB -0.571 31.115 31.823 -0.228 0.000 0.642 30 V HN 0.363 nan 8.190 nan 0.000 0.446 31 K N -0.292 120.147 120.400 0.066 0.000 2.362 31 K HA -0.049 4.271 4.320 0.000 0.000 0.200 31 K C 1.920 178.593 176.600 0.121 0.000 1.046 31 K CA 0.815 57.160 56.287 0.098 0.000 0.952 31 K CB -0.408 32.124 32.500 0.053 0.000 0.753 31 K HN 0.344 nan 8.250 nan 0.000 0.466 32 L N -0.424 120.875 121.223 0.126 0.000 2.068 32 L HA -0.079 4.261 4.340 0.000 0.000 0.204 32 L C 2.011 178.999 176.870 0.198 0.000 1.076 32 L CA 1.600 56.522 54.840 0.137 0.000 0.753 32 L CB -0.565 41.586 42.059 0.155 0.000 0.910 32 L HN 0.003 nan 8.230 nan 0.000 0.439 33 Y N 0.316 120.658 120.300 0.070 0.000 2.200 33 Y HA -0.191 4.359 4.550 0.000 0.000 0.290 33 Y C 2.797 178.738 175.900 0.070 0.000 1.137 33 Y CA 1.954 60.092 58.100 0.062 0.000 1.163 33 Y CB -0.945 37.538 38.460 0.038 0.000 0.988 33 Y HN 0.437 nan 8.280 nan 0.000 0.518 34 T N -2.775 111.911 114.554 0.219 0.000 2.867 34 T HA -0.249 4.101 4.350 0.000 0.000 0.268 34 T C 1.854 176.623 174.700 0.114 0.000 1.057 34 T CA 1.144 63.333 62.100 0.149 0.000 1.136 34 T CB -1.052 67.906 68.868 0.151 0.000 0.874 34 T HN 0.269 nan 8.240 nan 0.000 0.466 35 F N 1.141 121.097 119.950 0.011 0.000 2.234 35 F HA 0.132 4.659 4.527 -0.000 0.000 0.299 35 F C 1.942 177.715 175.800 -0.044 0.000 1.087 35 F CA 0.802 58.795 58.000 -0.011 0.000 1.340 35 F CB -0.093 38.904 39.000 -0.005 0.000 1.031 35 F HN 0.056 nan 8.300 nan 0.000 0.500 36 L N -0.731 120.536 121.223 0.073 0.000 2.202 36 L HA 0.075 4.415 4.340 0.000 0.000 0.205 36 L C 2.660 179.456 176.870 -0.124 0.000 1.083 36 L CA 1.438 56.245 54.840 -0.055 0.000 0.790 36 L CB -1.973 40.003 42.059 -0.138 0.000 0.942 36 L HN 0.192 nan 8.230 nan 0.000 0.452 37 A N 0.039 122.795 122.820 -0.105 0.000 1.877 37 A HA -0.177 4.143 4.320 0.000 0.000 0.216 37 A C 2.052 179.584 177.584 -0.087 0.000 1.186 37 A CA 1.044 53.023 52.037 -0.096 0.000 0.620 37 A CB -0.449 18.535 19.000 -0.026 0.000 0.822 37 A HN 0.313 nan 8.150 nan 0.000 0.443 38 R N -0.873 119.575 120.500 -0.087 0.000 2.535 38 R HA 0.167 4.507 4.340 0.000 0.000 0.233 38 R C 1.063 177.281 176.300 -0.138 0.000 1.202 38 R CA 0.244 56.285 56.100 -0.098 0.000 1.205 38 R CB -0.032 30.211 30.300 -0.094 0.000 1.153 38 R HN 0.500 nan 8.270 nan 0.000 0.512 39 R N -1.995 118.423 120.500 -0.138 0.000 4.770 39 R HA 0.112 4.452 4.340 0.000 0.000 0.106 39 R C -0.130 176.109 176.300 -0.101 0.000 0.672 39 R CA 0.185 56.206 56.100 -0.133 0.000 1.062 39 R CB 0.668 30.865 30.300 -0.172 0.000 1.509 39 R HN -0.108 nan 8.270 nan 0.000 0.407 40 T N 1.950 116.442 114.554 -0.104 0.000 3.053 40 T HA 0.237 4.587 4.350 0.000 0.000 0.363 40 T C -1.110 173.515 174.700 -0.125 0.000 1.239 40 T CA -0.458 61.587 62.100 -0.092 0.000 1.071 40 T CB 1.366 70.189 68.868 -0.075 0.000 1.089 40 T HN 0.021 nan 8.240 nan 0.000 0.527 41 D N 1.851 122.180 120.400 -0.118 0.000 2.411 41 D HA 0.725 5.365 4.640 0.000 0.000 0.251 41 D C -0.203 175.985 176.300 -0.187 0.000 1.201 41 D CA -0.170 53.741 54.000 -0.148 0.000 0.996 41 D CB 0.919 41.660 40.800 -0.098 0.000 1.101 41 D HN 0.638 nan 8.370 nan 0.000 0.504 42 A N 0.618 123.285 122.820 -0.255 0.000 2.606 42 A HA 0.528 4.848 4.320 0.000 0.000 0.293 42 A C -2.312 175.163 177.584 -0.180 0.000 1.082 42 A CA -0.955 50.911 52.037 -0.285 0.000 0.685 42 A CB 1.706 20.256 19.000 -0.750 0.000 1.284 42 A HN 0.471 nan 8.150 nan 0.000 0.408 43 P HA -0.006 nan 4.420 nan 0.000 0.233 43 P C 0.934 178.299 177.300 0.108 0.000 1.167 43 P CA 0.984 64.105 63.100 0.036 0.000 0.770 43 P CB -0.147 31.597 31.700 0.074 0.000 0.837 44 F N -0.702 119.292 119.950 0.074 0.000 2.664 44 F HA 0.257 4.784 4.527 -0.000 0.000 0.296 44 F C 1.402 177.310 175.800 0.179 0.000 1.125 44 F CA 0.174 58.237 58.000 0.104 0.000 1.444 44 F CB -1.496 37.565 39.000 0.101 0.000 1.114 44 F HN -0.267 nan 8.300 nan 0.000 0.576 45 N N 0.956 119.527 118.700 -0.216 0.000 2.376 45 N HA -0.058 4.682 4.740 0.000 0.000 0.177 45 N C 1.629 177.200 175.510 0.103 0.000 1.024 45 N CA 0.618 53.656 53.050 -0.021 0.000 0.893 45 N CB -0.152 38.190 38.487 -0.242 0.000 0.980 45 N HN 0.248 nan 8.380 nan 0.000 0.439 46 K N 0.623 121.052 120.400 0.048 0.000 1.975 46 K HA 0.074 4.394 4.320 0.000 0.000 0.210 46 K C 2.006 178.659 176.600 0.087 0.000 1.041 46 K CA 0.674 56.998 56.287 0.062 0.000 0.942 46 K CB -0.745 31.778 32.500 0.038 0.000 0.729 46 K HN -0.055 nan 8.250 nan 0.000 0.439 47 V N 1.238 121.208 119.914 0.093 0.000 2.295 47 V HA -0.158 3.962 4.120 0.000 0.000 0.246 47 V C 2.433 178.574 176.094 0.078 0.000 1.049 47 V CA 1.367 63.718 62.300 0.084 0.000 1.024 47 V CB -0.378 31.496 31.823 0.086 0.000 0.648 47 V HN 0.068 nan 8.190 nan 0.000 0.447 48 V N -0.130 119.839 119.914 0.091 0.000 2.809 48 V HA -0.105 4.015 4.120 0.000 0.000 0.256 48 V C 2.162 178.226 176.094 -0.049 0.000 1.080 48 V CA 1.335 63.647 62.300 0.020 0.000 1.102 48 V CB 0.114 31.950 31.823 0.023 0.000 0.705 48 V HN 0.488 nan 8.190 nan 0.000 0.475 49 L N 0.009 121.239 121.223 0.012 0.000 2.056 49 L HA -0.132 4.208 4.340 0.000 0.000 0.207 49 L C 2.417 179.366 176.870 0.132 0.000 1.078 49 L CA 2.060 56.917 54.840 0.029 0.000 0.749 49 L CB -0.784 41.360 42.059 0.141 0.000 0.901 49 L HN 0.349 nan 8.230 nan 0.000 0.433 50 K N 0.233 120.732 120.400 0.165 0.000 2.057 50 K HA -0.085 4.235 4.320 0.000 0.000 0.207 50 K C 1.658 178.389 176.600 0.217 0.000 1.049 50 K CA 1.411 57.834 56.287 0.228 0.000 0.931 50 K CB -0.215 32.355 32.500 0.117 0.000 0.714 50 K HN 0.383 nan 8.250 nan 0.000 0.440 51 A N 1.059 123.933 122.820 0.091 0.000 2.291 51 A HA 0.092 4.412 4.320 0.000 0.000 0.220 51 A C 1.552 179.123 177.584 -0.022 0.000 1.262 51 A CA 0.327 52.390 52.037 0.043 0.000 0.867 51 A CB -0.524 18.484 19.000 0.012 0.000 0.888 51 A HN 0.152 nan 8.150 nan 0.000 0.487 52 L N -2.524 118.651 121.223 -0.080 0.000 2.354 52 L HA 0.093 4.433 4.340 0.000 0.000 0.212 52 L C 1.884 178.602 176.870 -0.254 0.000 1.091 52 L CA 0.576 55.275 54.840 -0.236 0.000 0.828 52 L CB -0.280 41.527 42.059 -0.420 0.000 0.973 52 L HN 0.464 nan 8.230 nan 0.000 0.461 53 F N -0.227 119.709 119.950 -0.024 0.000 2.188 53 F HA 0.035 4.562 4.527 0.000 0.000 0.289 53 F C 1.177 176.969 175.800 -0.013 0.000 1.082 53 F CA -0.236 57.757 58.000 -0.013 0.000 1.282 53 F CB -0.230 38.766 39.000 -0.007 0.000 1.060 53 F HN -0.143 nan 8.300 nan 0.000 0.493 54 L N 0.218 121.562 121.223 0.202 0.000 2.479 54 L HA 0.043 4.383 4.340 0.000 0.000 0.270 54 L C 0.951 177.855 176.870 0.056 0.000 1.236 54 L CA 0.254 55.158 54.840 0.106 0.000 0.823 54 L CB 0.092 42.198 42.059 0.077 0.000 1.098 54 L HN -0.015 nan 8.230 nan 0.000 0.500 55 S N 0.371 116.094 115.700 0.037 0.000 2.549 55 S HA 0.085 4.555 4.470 0.000 0.000 0.260 55 S C 1.279 175.883 174.600 0.008 0.000 1.217 55 S CA -0.471 57.742 58.200 0.022 0.000 1.001 55 S CB 0.183 63.394 63.200 0.018 0.000 1.059 55 S HN 0.589 nan 8.310 nan 0.000 0.537 56 K N 0.332 120.733 120.400 0.002 0.000 2.001 56 K HA -0.108 4.212 4.320 0.000 0.000 0.214 56 K C 1.942 178.536 176.600 -0.011 0.000 1.050 56 K CA 1.628 57.911 56.287 -0.007 0.000 0.934 56 K CB -0.471 32.025 32.500 -0.006 0.000 0.718 56 K HN 0.508 nan 8.250 nan 0.000 0.443 57 I N 1.305 121.872 120.570 -0.006 0.000 2.439 57 I HA -0.216 3.954 4.170 0.000 0.000 0.251 57 I C 1.505 177.618 176.117 -0.008 0.000 1.139 57 I CA 0.737 62.033 61.300 -0.008 0.000 1.438 57 I CB -0.347 37.651 38.000 -0.004 0.000 1.085 57 I HN 0.218 nan 8.210 nan 0.000 0.427 58 N N 1.740 120.438 118.700 -0.002 0.000 2.571 58 N HA -0.035 4.705 4.740 0.000 0.000 0.189 58 N C 0.315 175.820 175.510 -0.009 0.000 1.154 58 N CA 0.573 53.623 53.050 0.001 0.000 0.907 58 N CB 0.035 38.530 38.487 0.013 0.000 0.977 58 N HN 0.395 nan 8.380 nan 0.000 0.449 59 R N 1.392 121.880 120.500 -0.020 0.000 2.790 59 R HA 0.258 4.598 4.340 0.000 0.000 0.274 59 R C -2.429 173.845 176.300 -0.043 0.000 1.334 59 R CA -1.361 54.716 56.100 -0.037 0.000 1.543 59 R CB 0.878 31.151 30.300 -0.044 0.000 1.154 59 R HN 0.042 nan 8.270 nan 0.000 0.601 60 P HA 0.084 nan 4.420 nan 0.000 0.276 60 P C -2.506 174.761 177.300 -0.054 0.000 1.235 60 P CA -1.608 61.469 63.100 -0.038 0.000 0.772 60 P CB 0.696 32.379 31.700 -0.029 0.000 0.871 61 P HA 0.016 nan 4.420 nan 0.000 0.268 61 P C 0.135 177.404 177.300 -0.052 0.000 1.541 61 P CA -0.125 62.937 63.100 -0.062 0.000 1.093 61 P CB 0.006 31.675 31.700 -0.052 0.000 1.551 62 V N 2.043 121.922 119.914 -0.058 0.000 2.530 62 V HA 0.443 4.563 4.120 0.000 0.000 0.282 62 V C 0.461 176.535 176.094 -0.033 0.000 1.048 62 V CA -0.475 61.801 62.300 -0.040 0.000 0.997 62 V CB 0.588 32.389 31.823 -0.036 0.000 0.987 62 V HN 0.503 nan 8.190 nan 0.000 0.477 63 S N 3.611 119.299 115.700 -0.021 0.000 2.632 63 S HA 0.457 4.927 4.470 0.000 0.000 0.271 63 S C 0.861 175.455 174.600 -0.010 0.000 1.260 63 S CA -0.166 58.024 58.200 -0.016 0.000 1.010 63 S CB 1.458 64.650 63.200 -0.013 0.000 0.965 63 S HN 1.973 nan 8.310 nan 0.000 0.534 64 V N -0.752 119.155 119.914 -0.011 0.000 3.623 64 V HA 0.071 4.191 4.120 0.000 0.000 0.271 64 V C 1.651 177.737 176.094 -0.013 0.000 1.248 64 V CA 0.805 63.099 62.300 -0.011 0.000 1.156 64 V CB -1.361 30.452 31.823 -0.016 0.000 0.870 64 V HN 0.930 nan 8.190 nan 0.000 0.453 65 S N 2.738 118.433 115.700 -0.007 0.000 2.377 65 S HA -0.155 4.315 4.470 0.000 0.000 0.223 65 S C 2.067 176.676 174.600 0.015 0.000 1.030 65 S CA 0.974 59.179 58.200 0.009 0.000 0.970 65 S CB -0.556 62.652 63.200 0.013 0.000 0.830 65 S HN 0.799 nan 8.310 nan 0.000 0.473 66 R N 1.161 121.665 120.500 0.007 0.000 2.189 66 R HA 0.249 4.589 4.340 0.000 0.000 0.218 66 R C 1.981 178.282 176.300 0.002 0.000 1.074 66 R CA 1.039 57.143 56.100 0.006 0.000 0.991 66 R CB -0.739 29.562 30.300 0.002 0.000 0.883 66 R HN 0.404 nan 8.270 nan 0.000 0.457 67 I N 1.535 122.105 120.570 -0.000 0.000 2.353 67 I HA -0.097 4.073 4.170 0.000 0.000 0.248 67 I C 2.588 178.702 176.117 -0.005 0.000 1.119 67 I CA 1.007 62.304 61.300 -0.004 0.000 1.417 67 I CB -0.252 37.747 38.000 -0.002 0.000 1.078 67 I HN 0.293 nan 8.210 nan 0.000 0.421 68 A N 0.942 123.765 122.820 0.005 0.000 1.969 68 A HA -0.145 4.175 4.320 0.000 0.000 0.218 68 A C 2.344 179.938 177.584 0.017 0.000 1.169 68 A CA 1.179 53.227 52.037 0.019 0.000 0.635 68 A CB -0.362 18.671 19.000 0.054 0.000 0.810 68 A HN 0.282 nan 8.150 nan 0.000 0.445 69 R N -0.556 119.955 120.500 0.020 0.000 2.072 69 R HA 0.057 4.397 4.340 0.000 0.000 0.221 69 R C 2.635 178.933 176.300 -0.003 0.000 1.166 69 R CA 1.121 57.230 56.100 0.016 0.000 0.917 69 R CB -0.679 29.633 30.300 0.019 0.000 0.815 69 R HN 0.417 nan 8.270 nan 0.000 0.444 70 A N 1.357 124.175 122.820 -0.003 0.000 1.873 70 A HA -0.159 4.161 4.320 0.000 0.000 0.218 70 A C 2.110 179.683 177.584 -0.018 0.000 1.193 70 A CA 1.446 53.478 52.037 -0.008 0.000 0.629 70 A CB -0.625 18.372 19.000 -0.004 0.000 0.826 70 A HN 0.177 nan 8.150 nan 0.000 0.447 71 L N -2.150 119.059 121.223 -0.023 0.000 2.313 71 L HA 0.126 4.466 4.340 0.000 0.000 0.214 71 L C 0.486 177.324 176.870 -0.053 0.000 1.119 71 L CA 1.341 56.162 54.840 -0.032 0.000 0.809 71 L CB -0.585 41.457 42.059 -0.028 0.000 0.933 71 L HN 0.359 nan 8.230 nan 0.000 0.449 72 K N -0.482 119.875 120.400 -0.072 0.000 2.956 72 K HA 0.219 4.539 4.320 0.000 0.000 0.239 72 K C 0.219 176.722 176.600 -0.161 0.000 1.253 72 K CA 0.163 56.377 56.287 -0.122 0.000 0.963 72 K CB 0.343 32.743 32.500 -0.167 0.000 1.297 72 K HN -0.175 nan 8.250 nan 0.000 0.566 73 Q N 0.092 119.834 119.800 -0.097 0.000 2.497 73 Q HA 0.155 4.495 4.340 0.000 0.000 0.201 73 Q C 0.446 176.422 176.000 -0.039 0.000 0.724 73 Q CA 0.639 56.392 55.803 -0.084 0.000 0.923 73 Q CB 0.412 29.136 28.738 -0.024 0.000 1.302 73 Q HN 0.364 nan 8.270 nan 0.000 0.484 74 E N 1.112 121.299 120.200 -0.021 0.000 1.997 74 E HA 0.033 4.383 4.350 0.000 0.000 0.196 74 E C 1.048 177.638 176.600 -0.016 0.000 0.990 74 E CA 1.216 57.610 56.400 -0.010 0.000 0.845 74 E CB -0.743 28.956 29.700 -0.002 0.000 0.795 74 E HN 0.270 nan 8.360 nan 0.000 0.479 75 G N -0.508 108.282 108.800 -0.017 0.000 2.599 75 G HA2 0.461 4.421 3.960 0.000 0.000 0.264 75 G HA3 0.461 4.421 3.960 0.000 0.000 0.264 75 G C -0.637 174.247 174.900 -0.027 0.000 1.200 75 G CA -0.131 44.959 45.100 -0.016 0.000 0.896 75 G HN 0.378 nan 8.290 nan 0.000 0.536 76 A N -0.561 122.246 122.820 -0.021 0.000 2.354 76 A HA 0.606 4.926 4.320 0.000 0.000 0.269 76 A C 1.189 178.754 177.584 -0.032 0.000 1.109 76 A CA 0.248 52.269 52.037 -0.026 0.000 0.800 76 A CB 1.021 20.012 19.000 -0.015 0.000 1.045 76 A HN 1.593 nan 8.150 nan 0.000 0.489 77 A N 1.801 124.597 122.820 -0.041 0.000 2.278 77 A HA 0.079 4.399 4.320 0.000 0.000 0.212 77 A C 1.299 178.865 177.584 -0.030 0.000 1.213 77 A CA 0.411 52.423 52.037 -0.042 0.000 0.840 77 A CB -0.506 18.460 19.000 -0.057 0.000 0.866 77 A HN 0.773 nan 8.150 nan 0.000 0.489 78 N N 0.898 119.585 118.700 -0.022 0.000 2.148 78 N HA -0.037 4.703 4.740 0.000 0.000 0.186 78 N C 0.161 175.664 175.510 -0.012 0.000 1.031 78 N CA 0.830 53.872 53.050 -0.013 0.000 0.848 78 N CB -0.176 38.307 38.487 -0.006 0.000 1.005 78 N HN 0.210 nan 8.380 nan 0.000 0.427 79 K N 1.576 121.969 120.400 -0.011 0.000 2.419 79 K HA 0.046 4.366 4.320 0.000 0.000 0.282 79 K C 0.060 176.645 176.600 -0.025 0.000 1.056 79 K CA 0.215 56.495 56.287 -0.010 0.000 1.035 79 K CB 0.142 32.640 32.500 -0.004 0.000 0.921 79 K HN 0.010 nan 8.250 nan 0.000 0.472 80 T N 1.758 116.288 114.554 -0.040 0.000 2.882 80 T HA 0.166 4.516 4.350 0.000 0.000 0.287 80 T C -0.534 174.119 174.700 -0.079 0.000 0.992 80 T CA -0.605 61.458 62.100 -0.061 0.000 1.076 80 T CB 1.008 69.829 68.868 -0.080 0.000 0.961 80 T HN 0.276 nan 8.240 nan 0.000 0.490 81 V N 6.592 126.469 119.914 -0.062 0.000 2.461 81 V HA 0.464 4.584 4.120 0.000 0.000 0.275 81 V C -0.414 175.631 176.094 -0.082 0.000 1.047 81 V CA -0.216 62.051 62.300 -0.055 0.000 0.955 81 V CB 1.098 32.906 31.823 -0.024 0.000 0.988 81 V HN 0.719 nan 8.190 nan 0.000 0.471 82 V N 8.078 127.928 119.914 -0.106 0.000 2.294 82 V HA 0.314 4.434 4.120 0.000 0.000 0.272 82 V C 0.107 176.172 176.094 -0.047 0.000 1.027 82 V CA -0.488 61.742 62.300 -0.117 0.000 0.823 82 V CB 1.337 33.035 31.823 -0.209 0.000 1.030 82 V HN 0.666 nan 8.190 nan 0.000 0.457 83 V N 5.993 125.882 119.914 -0.042 0.000 2.583 83 V HA 0.146 4.266 4.120 0.000 0.000 0.287 83 V C 1.201 177.255 176.094 -0.066 0.000 1.051 83 V CA 0.094 62.361 62.300 -0.055 0.000 1.010 83 V CB 1.560 33.333 31.823 -0.083 0.000 0.988 83 V HN 0.659 nan 8.190 nan 0.000 0.478 84 V N 4.067 123.946 119.914 -0.059 0.000 2.256 84 V HA 0.054 4.174 4.120 0.000 0.000 0.240 84 V C 1.715 177.754 176.094 -0.091 0.000 1.036 84 V CA 2.077 64.340 62.300 -0.061 0.000 1.008 84 V CB -0.966 30.834 31.823 -0.038 0.000 0.648 84 V HN 0.998 nan 8.190 nan 0.000 0.453 85 G N 0.138 108.881 108.800 -0.095 0.000 3.137 85 G HA2 0.321 4.281 3.960 0.000 0.000 0.163 85 G HA3 0.321 4.281 3.960 0.000 0.000 0.163 85 G C 0.420 175.220 174.900 -0.166 0.000 1.602 85 G CA 0.706 45.740 45.100 -0.111 0.000 1.067 85 G HN 0.515 nan 8.290 nan 0.000 0.568 86 T N -2.948 111.506 114.554 -0.166 0.000 2.849 86 T HA 0.580 4.930 4.350 0.000 0.000 0.276 86 T C -0.634 173.920 174.700 -0.243 0.000 0.971 86 T CA -0.621 61.341 62.100 -0.230 0.000 0.949 86 T CB 1.640 70.407 68.868 -0.168 0.000 1.093 86 T HN 0.381 nan 8.240 nan 0.000 0.545 87 V N 1.935 121.675 119.914 -0.290 0.000 2.443 87 V HA 0.516 4.636 4.120 0.000 0.000 0.293 87 V C 0.527 176.567 176.094 -0.091 0.000 1.021 87 V CA -0.785 61.404 62.300 -0.185 0.000 0.848 87 V CB 1.444 33.150 31.823 -0.195 0.000 0.998 87 V HN 1.307 nan 8.190 nan 0.000 0.424 88 T N 0.398 114.920 114.554 -0.052 0.000 2.934 88 T HA 0.584 4.934 4.350 0.000 0.000 0.283 88 T C -0.512 174.183 174.700 -0.009 0.000 1.005 88 T CA -0.619 61.465 62.100 -0.027 0.000 1.041 88 T CB 1.917 70.767 68.868 -0.030 0.000 1.042 88 T HN 0.594 nan 8.240 nan 0.000 0.505 89 D N 0.607 121.003 120.400 -0.007 0.000 2.412 89 D HA 0.285 4.925 4.640 0.000 0.000 0.276 89 D C -1.070 175.214 176.300 -0.026 0.000 1.196 89 D CA -0.423 53.572 54.000 -0.009 0.000 0.905 89 D CB 0.487 41.288 40.800 0.002 0.000 1.081 89 D HN 0.607 nan 8.370 nan 0.000 0.502 90 D N 2.080 122.463 120.400 -0.028 0.000 2.372 90 D HA 0.528 5.168 4.640 0.000 0.000 0.243 90 D C 0.806 177.073 176.300 -0.054 0.000 1.121 90 D CA 0.671 54.653 54.000 -0.030 0.000 0.898 90 D CB 0.951 41.741 40.800 -0.017 0.000 1.202 90 D HN 0.533 nan 8.370 nan 0.000 0.428 91 A N 3.219 126.009 122.820 -0.050 0.000 5.700 91 A HA -0.245 4.075 4.320 0.000 0.000 0.288 91 A C -0.284 177.216 177.584 -0.140 0.000 2.009 91 A CA 1.125 53.118 52.037 -0.073 0.000 0.716 91 A CB -0.752 18.210 19.000 -0.062 0.000 1.208 91 A HN 0.738 nan 8.150 nan 0.000 0.371 92 R N -1.193 119.134 120.500 -0.288 0.000 2.721 92 R HA 0.508 4.848 4.340 0.000 0.000 0.272 92 R C -0.376 175.467 176.300 -0.761 0.000 1.721 92 R CA -0.233 55.646 56.100 -0.369 0.000 1.325 92 R CB 1.049 31.204 30.300 -0.241 0.000 1.271 92 R HN 0.755 nan 8.270 nan 0.000 0.556 93 I N 2.990 123.255 120.570 -0.510 0.000 2.752 93 I HA 0.015 4.185 4.170 0.000 0.000 0.289 93 I C -0.396 175.464 176.117 -0.429 0.000 1.197 93 I CA 0.370 61.383 61.300 -0.479 0.000 1.432 93 I CB 0.297 38.186 38.000 -0.185 0.000 1.359 93 I HN 0.337 nan 8.210 nan 0.000 0.571 94 F N 5.632 125.611 119.950 0.049 0.000 2.346 94 F HA 0.259 4.786 4.527 -0.000 0.000 0.317 94 F C 1.460 177.305 175.800 0.076 0.000 1.136 94 F CA -0.436 57.603 58.000 0.065 0.000 1.059 94 F CB 0.293 39.349 39.000 0.092 0.000 1.379 94 F HN 0.452 nan 8.300 nan 0.000 0.503 95 E N -0.284 120.108 120.200 0.321 0.000 2.511 95 E HA -0.079 4.271 4.350 0.000 0.000 0.196 95 E C 0.945 177.705 176.600 0.265 0.000 1.066 95 E CA 0.312 56.839 56.400 0.211 0.000 0.871 95 E CB 0.054 29.850 29.700 0.160 0.000 0.863 95 E HN 0.500 nan 8.360 nan 0.000 0.520 96 F N 2.142 122.167 119.950 0.124 0.000 2.204 96 F HA 0.164 4.691 4.527 -0.000 0.000 0.276 96 F C -1.565 174.278 175.800 0.073 0.000 1.085 96 F CA -0.613 57.435 58.000 0.079 0.000 1.160 96 F CB -0.672 38.363 39.000 0.058 0.000 1.091 96 F HN -0.146 nan 8.300 nan 0.000 0.522 97 P HA 0.266 nan 4.420 nan 0.000 0.276 97 P C -1.701 175.569 177.300 -0.050 0.000 1.252 97 P CA -0.066 62.944 63.100 -0.150 0.000 0.802 97 P CB 1.527 33.191 31.700 -0.061 0.000 1.035 98 K N -1.948 118.412 120.400 -0.066 0.000 2.818 98 K HA 0.615 4.935 4.320 0.000 0.000 0.287 98 K C -1.598 174.975 176.600 -0.044 0.000 1.061 98 K CA -0.809 55.455 56.287 -0.038 0.000 0.858 98 K CB 0.843 33.328 32.500 -0.025 0.000 1.456 98 K HN 0.501 nan 8.250 nan 0.000 0.364 99 T N -0.299 114.236 114.554 -0.032 0.000 2.711 99 T HA 0.437 4.787 4.350 0.000 0.000 0.302 99 T C -1.445 173.238 174.700 -0.029 0.000 1.373 99 T CA -0.341 61.740 62.100 -0.031 0.000 1.000 99 T CB 2.016 70.867 68.868 -0.028 0.000 1.483 99 T HN 0.571 nan 8.240 nan 0.000 0.499 100 T N 1.997 116.533 114.554 -0.031 0.000 2.749 100 T HA 0.624 4.974 4.350 0.000 0.000 0.287 100 T C -0.475 174.215 174.700 -0.017 0.000 0.970 100 T CA -0.393 61.686 62.100 -0.035 0.000 0.980 100 T CB 0.824 69.667 68.868 -0.042 0.000 0.924 100 T HN 0.474 nan 8.240 nan 0.000 0.456 101 V N 2.495 122.416 119.914 0.010 0.000 2.547 101 V HA 0.875 4.995 4.120 0.000 0.000 0.299 101 V C 0.099 176.312 176.094 0.199 0.000 1.040 101 V CA -0.922 61.446 62.300 0.112 0.000 0.913 101 V CB 1.431 33.381 31.823 0.213 0.000 0.992 101 V HN 1.047 nan 8.190 nan 0.000 0.449 102 A N 3.090 126.047 122.820 0.228 0.000 2.422 102 A HA 1.029 5.349 4.320 0.000 0.000 0.302 102 A C -0.349 177.334 177.584 0.165 0.000 1.041 102 A CA 0.107 52.313 52.037 0.282 0.000 0.708 102 A CB 1.892 20.952 19.000 0.101 0.000 1.257 102 A HN 1.648 nan 8.150 nan 0.000 0.414 103 A N 0.951 123.814 122.820 0.071 0.000 2.594 103 A HA 0.766 5.086 4.320 0.000 0.000 0.307 103 A C -0.104 177.330 177.584 -0.250 0.000 1.203 103 A CA -0.364 51.506 52.037 -0.279 0.000 0.644 103 A CB -0.321 18.222 19.000 -0.762 0.000 1.349 103 A HN 0.807 nan 8.150 nan 0.000 0.510 104 L N -0.286 120.755 121.223 -0.304 0.000 2.140 104 L HA 0.257 4.597 4.340 0.000 0.000 0.201 104 L C 0.977 177.700 176.870 -0.244 0.000 1.191 104 L CA 0.224 54.941 54.840 -0.204 0.000 0.825 104 L CB -0.436 41.526 42.059 -0.162 0.000 0.970 104 L HN 0.611 nan 8.230 nan 0.000 0.477 105 R N -0.124 120.213 120.500 -0.272 0.000 2.539 105 R HA 0.369 4.709 4.340 0.000 0.000 0.275 105 R C -1.430 174.639 176.300 -0.386 0.000 1.077 105 R CA -0.064 55.903 56.100 -0.221 0.000 1.097 105 R CB 0.587 30.797 30.300 -0.150 0.000 1.018 105 R HN 0.031 nan 8.270 nan 0.000 0.483 106 F N -0.061 119.859 119.950 -0.051 0.000 2.539 106 F HA 0.198 4.725 4.527 0.000 0.000 0.318 106 F C 0.744 176.518 175.800 -0.043 0.000 1.135 106 F CA -0.554 57.419 58.000 -0.044 0.000 0.915 106 F CB 2.370 41.346 39.000 -0.041 0.000 1.176 106 F HN 0.400 nan 8.300 nan 0.000 0.440 107 T N 1.504 116.163 114.554 0.176 0.000 2.881 107 T HA 0.508 4.858 4.350 0.000 0.000 0.278 107 T C 1.164 175.910 174.700 0.077 0.000 0.982 107 T CA 0.132 62.281 62.100 0.082 0.000 0.989 107 T CB 1.463 70.354 68.868 0.038 0.000 1.058 107 T HN 0.708 nan 8.240 nan 0.000 0.529 108 A N 1.600 124.441 122.820 0.034 0.000 1.933 108 A HA 0.140 4.460 4.320 0.000 0.000 0.218 108 A C 2.328 179.916 177.584 0.008 0.000 1.175 108 A CA 1.986 54.031 52.037 0.015 0.000 0.628 108 A CB -1.356 17.646 19.000 0.004 0.000 0.814 108 A HN 0.959 nan 8.150 nan 0.000 0.444 109 G N -0.736 108.070 108.800 0.010 0.000 2.408 109 G HA2 0.086 4.046 3.960 0.000 0.000 0.217 109 G HA3 0.086 4.046 3.960 0.000 0.000 0.217 109 G C 1.623 176.525 174.900 0.004 0.000 1.150 109 G CA 1.152 46.251 45.100 -0.001 0.000 0.776 109 G HN 0.764 nan 8.290 nan 0.000 0.542 110 A N 0.461 123.307 122.820 0.043 0.000 2.067 110 A HA 0.156 4.476 4.320 0.000 0.000 0.217 110 A C 2.313 179.891 177.584 -0.010 0.000 1.156 110 A CA 0.808 52.886 52.037 0.067 0.000 0.683 110 A CB -0.191 18.957 19.000 0.246 0.000 0.808 110 A HN 0.324 nan 8.150 nan 0.000 0.455 111 R N -0.916 119.573 120.500 -0.018 0.000 2.299 111 R HA 0.208 4.548 4.340 0.000 0.000 0.197 111 R C 1.706 177.972 176.300 -0.057 0.000 0.971 111 R CA 0.660 56.719 56.100 -0.068 0.000 1.030 111 R CB -0.031 30.243 30.300 -0.043 0.000 0.932 111 R HN 0.522 nan 8.270 nan 0.000 0.477 112 A N 0.736 123.532 122.820 -0.040 0.000 2.042 112 A HA 0.089 4.409 4.320 0.000 0.000 0.207 112 A C 1.525 179.084 177.584 -0.042 0.000 1.598 112 A CA 0.097 52.111 52.037 -0.037 0.000 0.818 112 A CB 0.234 19.217 19.000 -0.028 0.000 1.169 112 A HN 0.030 nan 8.150 nan 0.000 0.548 113 K N 0.071 120.444 120.400 -0.045 0.000 2.243 113 K HA 0.167 4.487 4.320 0.000 0.000 0.201 113 K C 1.551 178.116 176.600 -0.057 0.000 1.051 113 K CA 0.650 56.901 56.287 -0.059 0.000 0.970 113 K CB -0.010 32.442 32.500 -0.079 0.000 0.755 113 K HN 0.314 nan 8.250 nan 0.000 0.465 114 I N 1.051 121.591 120.570 -0.050 0.000 2.439 114 I HA -0.173 3.997 4.170 0.000 0.000 0.251 114 I C 2.144 178.229 176.117 -0.054 0.000 1.139 114 I CA 1.218 62.489 61.300 -0.049 0.000 1.438 114 I CB -0.585 37.384 38.000 -0.051 0.000 1.085 114 I HN -0.098 nan 8.210 nan 0.000 0.427 115 V N 1.034 120.911 119.914 -0.061 0.000 2.548 115 V HA -0.225 3.895 4.120 0.000 0.000 0.249 115 V C 2.553 178.627 176.094 -0.033 0.000 1.055 115 V CA 1.512 63.779 62.300 -0.054 0.000 1.065 115 V CB -0.772 31.015 31.823 -0.060 0.000 0.681 115 V HN 0.405 nan 8.190 nan 0.000 0.462 116 K N 0.669 121.052 120.400 -0.029 0.000 2.057 116 K HA -0.152 4.168 4.320 0.000 0.000 0.206 116 K C 2.185 178.786 176.600 0.002 0.000 1.050 116 K CA 1.527 57.806 56.287 -0.013 0.000 0.935 116 K CB -0.282 32.206 32.500 -0.019 0.000 0.715 116 K HN 0.406 nan 8.250 nan 0.000 0.439 117 A N 0.504 123.320 122.820 -0.006 0.000 1.832 117 A HA 0.082 4.402 4.320 0.000 0.000 0.214 117 A C 1.213 178.806 177.584 0.015 0.000 1.200 117 A CA 1.604 53.650 52.037 0.014 0.000 0.610 117 A CB -0.566 18.431 19.000 -0.004 0.000 0.842 117 A HN 0.536 nan 8.150 nan 0.000 0.444 118 G N -2.482 106.314 108.800 -0.007 0.000 2.599 118 G HA2 0.551 4.511 3.960 0.000 0.000 0.235 118 G HA3 0.551 4.511 3.960 0.000 0.000 0.235 118 G C -0.107 174.779 174.900 -0.023 0.000 3.235 118 G CA -0.049 45.045 45.100 -0.010 0.000 0.824 118 G HN 1.481 nan 8.290 nan 0.000 0.510 119 G N -0.561 108.216 108.800 -0.038 0.000 2.649 119 G HA2 0.711 4.671 3.960 0.000 0.000 0.290 119 G HA3 0.711 4.671 3.960 0.000 0.000 0.290 119 G C -1.039 173.817 174.900 -0.074 0.000 1.426 119 G CA -0.699 44.371 45.100 -0.049 0.000 0.794 119 G HN 0.298 nan 8.290 nan 0.000 0.483 120 E N -1.027 119.119 120.200 -0.090 0.000 2.214 120 E HA 0.450 4.800 4.350 0.000 0.000 0.274 120 E C -0.299 176.174 176.600 -0.211 0.000 0.977 120 E CA -0.658 55.662 56.400 -0.133 0.000 0.827 120 E CB 1.895 31.529 29.700 -0.109 0.000 1.130 120 E HN 0.655 nan 8.360 nan 0.000 0.394 121 C N 2.709 121.788 119.300 -0.369 0.000 2.255 121 C HA 0.615 5.075 4.460 0.000 0.000 0.326 121 C C 0.769 175.353 174.990 -0.676 0.000 1.258 121 C CA -0.677 57.858 59.018 -0.805 0.000 1.676 121 C CB -1.547 25.460 27.740 -1.222 0.000 2.314 121 C HN 0.678 nan 8.230 nan 0.000 0.509 122 I N 1.923 122.249 120.570 -0.407 0.000 5.332 122 I HA 0.686 4.856 4.170 0.000 0.000 0.185 122 I C 0.823 177.017 176.117 0.129 0.000 0.648 122 I CA -0.208 61.034 61.300 -0.096 0.000 2.628 122 I CB 0.137 38.127 38.000 -0.017 0.000 1.382 122 I HN 0.754 nan 8.210 nan 0.000 0.502 123 T N -1.199 113.485 114.554 0.218 0.000 2.820 123 T HA 0.219 4.569 4.350 0.000 0.000 0.326 123 T C -0.490 174.311 174.700 0.169 0.000 1.856 123 T CA -0.631 61.614 62.100 0.241 0.000 1.023 123 T CB 0.424 69.399 68.868 0.179 0.000 1.810 123 T HN 0.186 nan 8.240 nan 0.000 0.514 124 L N 1.933 123.247 121.223 0.153 0.000 2.201 124 L HA 0.116 4.456 4.340 0.000 0.000 0.212 124 L C 2.334 179.376 176.870 0.285 0.000 1.105 124 L CA 1.731 56.702 54.840 0.219 0.000 0.775 124 L CB -0.378 41.761 42.059 0.135 0.000 0.913 124 L HN 0.682 nan 8.230 nan 0.000 0.440 125 D N -0.502 120.015 120.400 0.195 0.000 2.123 125 D HA -0.239 4.401 4.640 0.000 0.000 0.196 125 D C 1.913 178.294 176.300 0.135 0.000 0.992 125 D CA 1.308 55.407 54.000 0.166 0.000 0.833 125 D CB -0.017 40.853 40.800 0.116 0.000 0.954 125 D HN 0.511 nan 8.370 nan 0.000 0.455 126 Q N -0.142 119.728 119.800 0.117 0.000 2.432 126 Q HA 0.098 4.438 4.340 0.000 0.000 0.205 126 Q C 2.388 178.445 176.000 0.095 0.000 0.945 126 Q CA -0.065 55.789 55.803 0.085 0.000 0.924 126 Q CB 0.324 29.099 28.738 0.060 0.000 1.016 126 Q HN 0.310 nan 8.270 nan 0.000 0.503 127 L N -0.021 121.288 121.223 0.143 0.000 2.141 127 L HA -0.123 4.218 4.340 0.000 0.000 0.209 127 L C 2.382 179.346 176.870 0.156 0.000 1.094 127 L CA 0.871 55.814 54.840 0.172 0.000 0.763 127 L CB -0.447 41.780 42.059 0.280 0.000 0.908 127 L HN 0.196 nan 8.230 nan 0.000 0.437 128 A N -0.537 122.328 122.820 0.075 0.000 2.015 128 A HA -0.088 4.232 4.320 0.000 0.000 0.219 128 A C 2.224 179.821 177.584 0.022 0.000 1.163 128 A CA 1.399 53.426 52.037 -0.017 0.000 0.646 128 A CB -0.426 18.540 19.000 -0.056 0.000 0.806 128 A HN 0.234 nan 8.150 nan 0.000 0.448 129 V N -0.550 119.390 119.914 0.044 0.000 2.599 129 V HA -0.073 4.047 4.120 0.000 0.000 0.245 129 V C 2.558 178.675 176.094 0.039 0.000 1.046 129 V CA 1.200 63.522 62.300 0.037 0.000 1.065 129 V CB -0.644 31.200 31.823 0.035 0.000 0.703 129 V HN 0.412 nan 8.190 nan 0.000 0.464 130 R N 1.000 121.530 120.500 0.050 0.000 2.072 130 R HA 0.258 4.598 4.340 0.000 0.000 0.221 130 R C 0.829 177.162 176.300 0.055 0.000 1.166 130 R CA 1.492 57.620 56.100 0.046 0.000 0.917 130 R CB -0.529 29.798 30.300 0.045 0.000 0.815 130 R HN 0.449 nan 8.270 nan 0.000 0.444 131 A N 1.812 124.687 122.820 0.090 0.000 2.771 131 A HA 0.307 4.627 4.320 0.000 0.000 0.301 131 A C -2.561 175.133 177.584 0.184 0.000 1.194 131 A CA -1.074 51.023 52.037 0.101 0.000 0.837 131 A CB 0.967 20.021 19.000 0.090 0.000 1.438 131 A HN 0.039 nan 8.150 nan 0.000 0.436 132 P HA 0.275 nan 4.420 nan 0.000 0.268 132 P C -0.108 177.153 177.300 -0.065 0.000 1.541 132 P CA 0.366 63.464 63.100 -0.005 0.000 1.093 132 P CB 0.942 32.551 31.700 -0.151 0.000 1.551 133 K N 2.140 122.546 120.400 0.010 0.000 2.824 133 K HA 0.223 4.543 4.320 0.000 0.000 0.178 133 K C 0.868 177.500 176.600 0.053 0.000 1.749 133 K CA 0.668 56.950 56.287 -0.007 0.000 1.342 133 K CB -0.079 32.437 32.500 0.027 0.000 1.902 133 K HN 0.367 nan 8.250 nan 0.000 0.618 134 G N 2.695 111.651 108.800 0.259 0.000 2.203 134 G HA2 -0.177 3.783 3.960 0.000 0.000 0.231 134 G HA3 -0.177 3.783 3.960 0.000 0.000 0.231 134 G C -0.748 174.258 174.900 0.176 0.000 1.058 134 G CA 0.021 45.327 45.100 0.344 0.000 0.781 134 G HN 0.224 nan 8.290 nan 0.000 0.496 135 Q N 0.562 120.441 119.800 0.130 0.000 2.361 135 Q HA 0.339 4.679 4.340 0.000 0.000 0.250 135 Q C 0.593 176.633 176.000 0.066 0.000 1.023 135 Q CA -0.013 55.836 55.803 0.077 0.000 0.915 135 Q CB 0.068 28.840 28.738 0.055 0.000 1.238 135 Q HN 0.711 nan 8.270 nan 0.000 0.451 136 N N 0.767 119.500 118.700 0.055 0.000 2.531 136 N HA -0.146 4.594 4.740 0.000 0.000 0.279 136 N C -1.040 174.489 175.510 0.031 0.000 1.267 136 N CA 0.562 53.633 53.050 0.035 0.000 0.663 136 N CB -0.525 37.972 38.487 0.017 0.000 0.886 136 N HN 0.509 nan 8.380 nan 0.000 0.544 137 T N 1.197 115.779 114.554 0.046 0.000 2.900 137 T HA 0.843 5.193 4.350 0.000 0.000 0.303 137 T C -1.230 173.490 174.700 0.034 0.000 1.142 137 T CA -0.526 61.591 62.100 0.027 0.000 1.007 137 T CB 1.255 70.187 68.868 0.106 0.000 1.156 137 T HN 0.269 nan 8.240 nan 0.000 0.490 138 L N 3.036 124.262 121.223 0.005 0.000 2.397 138 L HA 0.722 5.062 4.340 0.000 0.000 0.251 138 L C -0.366 176.509 176.870 0.008 0.000 1.064 138 L CA -1.244 53.607 54.840 0.019 0.000 0.859 138 L CB 2.179 44.242 42.059 0.007 0.000 1.468 138 L HN 0.725 nan 8.230 nan 0.000 0.411 139 I N -1.292 119.291 120.570 0.022 0.000 3.619 139 I HA 0.785 4.955 4.170 0.000 0.000 0.284 139 I C -1.416 174.702 176.117 0.002 0.000 1.240 139 I CA -0.936 60.372 61.300 0.014 0.000 1.016 139 I CB 2.000 40.021 38.000 0.035 0.000 1.374 139 I HN 0.374 nan 8.210 nan 0.000 0.553 140 L N 1.169 122.391 121.223 -0.003 0.000 2.545 140 L HA 0.504 4.844 4.340 0.000 0.000 0.258 140 L C -0.640 176.224 176.870 -0.009 0.000 0.942 140 L CA -0.312 54.524 54.840 -0.005 0.000 0.855 140 L CB 2.016 44.069 42.059 -0.010 0.000 1.374 140 L HN 0.875 nan 8.230 nan 0.000 0.411 141 R N 0.000 120.496 120.500 -0.006 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 141 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535