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 3hrm_1_A DATA FIRST_RESID 3 DATA SEQUENCE GSHXYLSKQL XFLFYVSSKE IIKKYTNYLK EYDLTYTGYI VLXAIENDEK DATA SEQUENCE LNIKKLGERV FLDSGTLTPL LKKLEKKDYV VRTXXXXXXX XLQISLTEQG DATA SEQUENCE KAIKSPLAEI SVKVFNEFNI SEREASDIIN NLRNFVSKN 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 3 G C 0.000 174.889 174.900 -0.019 0.000 0.946 3 G CA 0.000 45.002 45.100 -0.164 0.000 0.502 4 S N 0.438 116.155 115.700 0.029 0.000 3.490 4 S HA -0.184 4.286 4.470 -0.001 0.000 0.301 4 S C 0.695 175.453 174.600 0.263 0.000 1.233 4 S CA 1.254 59.538 58.200 0.141 0.000 0.914 4 S CB -2.184 61.104 63.200 0.146 0.000 1.047 4 S HN 0.791 nan 8.310 nan 0.000 0.602 8 L N 0.005 121.249 121.223 0.035 0.000 2.017 8 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 8 L C 2.276 179.101 176.870 -0.074 0.000 1.073 8 L CA 1.868 56.670 54.840 -0.062 0.000 0.745 8 L CB -0.734 41.362 42.059 0.061 0.000 0.894 8 L HN 0.186 nan 8.230 nan 0.000 0.432 9 S N -0.187 115.514 115.700 0.001 0.000 2.365 9 S HA -0.234 4.235 4.470 -0.001 0.000 0.225 9 S C 1.970 176.575 174.600 0.008 0.000 1.039 9 S CA 1.517 59.731 58.200 0.024 0.000 1.033 9 S CB -0.170 63.060 63.200 0.051 0.000 0.887 9 S HN 0.333 nan 8.310 nan 0.000 0.447 10 K N 0.565 120.946 120.400 -0.031 0.000 2.063 10 K HA -0.093 4.226 4.320 -0.001 0.000 0.208 10 K C 2.449 179.019 176.600 -0.051 0.000 1.048 10 K CA 1.092 57.358 56.287 -0.034 0.000 0.928 10 K CB -0.150 32.319 32.500 -0.052 0.000 0.713 10 K HN 0.291 nan 8.250 nan 0.000 0.442 11 Q N 0.712 120.397 119.800 -0.192 0.000 2.079 11 Q HA -0.025 4.314 4.340 -0.001 0.000 0.200 11 Q C 1.403 177.397 176.000 -0.011 0.000 0.974 11 Q CA 0.879 56.591 55.803 -0.152 0.000 0.840 11 Q CB -0.294 28.241 28.738 -0.338 0.000 0.898 11 Q HN 0.301 nan 8.270 nan 0.000 0.430 15 L N 0.433 121.678 121.223 0.036 0.000 2.079 15 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 15 L C 2.059 178.798 176.870 -0.218 0.000 1.081 15 L CA 1.684 56.432 54.840 -0.155 0.000 0.752 15 L CB -0.610 41.361 42.059 -0.147 0.000 0.896 15 L HN 0.217 nan 8.230 nan 0.000 0.433 16 F N -1.423 118.470 119.950 -0.095 0.000 2.206 16 F HA -0.202 4.324 4.527 -0.001 0.000 0.298 16 F C 2.460 178.209 175.800 -0.086 0.000 1.090 16 F CA 1.105 59.041 58.000 -0.106 0.000 1.323 16 F CB -0.644 38.297 39.000 -0.098 0.000 1.028 16 F HN -0.017 nan 8.300 nan 0.000 0.492 17 Y N 0.140 120.447 120.300 0.013 0.000 2.114 17 Y HA -0.214 4.335 4.550 -0.002 0.000 0.284 17 Y C 2.354 178.156 175.900 -0.164 0.000 1.143 17 Y CA 1.695 59.752 58.100 -0.073 0.000 1.135 17 Y CB -0.755 37.643 38.460 -0.104 0.000 0.980 17 Y HN -0.162 nan 8.280 nan 0.000 0.499 18 V N -0.582 119.174 119.914 -0.265 0.000 2.343 18 V HA -0.307 3.812 4.120 -0.001 0.000 0.247 18 V C 2.474 178.422 176.094 -0.245 0.000 1.051 18 V CA 2.134 64.221 62.300 -0.355 0.000 1.036 18 V CB -0.924 30.595 31.823 -0.506 0.000 0.654 18 V HN 0.419 nan 8.190 nan 0.000 0.451 19 S N 0.584 116.171 115.700 -0.189 0.000 2.356 19 S HA -0.201 4.268 4.470 -0.001 0.000 0.223 19 S C 2.254 176.788 174.600 -0.109 0.000 1.032 19 S CA 1.791 59.913 58.200 -0.131 0.000 1.005 19 S CB -0.353 62.758 63.200 -0.148 0.000 0.867 19 S HN 0.844 nan 8.310 nan 0.000 0.449 20 S N 1.633 117.260 115.700 -0.122 0.000 2.368 20 S HA -0.024 4.445 4.470 -0.001 0.000 0.224 20 S C 1.785 176.255 174.600 -0.218 0.000 1.029 20 S CA 0.677 58.799 58.200 -0.130 0.000 0.988 20 S CB -0.307 62.828 63.200 -0.109 0.000 0.838 20 S HN 0.228 nan 8.310 nan 0.000 0.462 21 K N 1.568 121.781 120.400 -0.313 0.000 2.026 21 K HA -0.038 4.281 4.320 -0.001 0.000 0.208 21 K C 2.241 178.739 176.600 -0.171 0.000 1.048 21 K CA 1.676 57.780 56.287 -0.306 0.000 0.929 21 K CB -0.551 31.699 32.500 -0.417 0.000 0.713 21 K HN 0.649 nan 8.250 nan 0.000 0.439 22 E N 0.433 120.577 120.200 -0.094 0.000 2.077 22 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 22 E C 2.235 178.894 176.600 0.098 0.000 0.989 22 E CA 0.829 57.241 56.400 0.019 0.000 0.800 22 E CB -0.168 29.632 29.700 0.167 0.000 0.746 22 E HN 0.253 nan 8.360 nan 0.000 0.452 23 I N 1.101 121.740 120.570 0.115 0.000 2.142 23 I HA -0.280 3.889 4.170 -0.001 0.000 0.240 23 I C 2.459 178.580 176.117 0.007 0.000 1.078 23 I CA 1.066 62.417 61.300 0.084 0.000 1.343 23 I CB -0.247 37.756 38.000 0.005 0.000 1.046 23 I HN 0.081 nan 8.210 nan 0.000 0.405 24 I N 0.745 121.192 120.570 -0.206 0.000 2.118 24 I HA -0.381 3.788 4.170 -0.001 0.000 0.241 24 I C 2.677 178.719 176.117 -0.126 0.000 1.070 24 I CA 1.618 62.683 61.300 -0.392 0.000 1.327 24 I CB -0.493 37.187 38.000 -0.533 0.000 1.034 24 I HN 0.241 nan 8.210 nan 0.000 0.405 25 K N 1.515 121.849 120.400 -0.111 0.000 2.044 25 K HA -0.248 4.072 4.320 -0.001 0.000 0.210 25 K C 2.091 178.652 176.600 -0.065 0.000 1.049 25 K CA 1.785 58.023 56.287 -0.081 0.000 0.927 25 K CB -0.031 32.412 32.500 -0.096 0.000 0.713 25 K HN 0.259 nan 8.250 nan 0.000 0.443 26 K N -0.780 119.574 120.400 -0.077 0.000 2.148 26 K HA -0.152 4.167 4.320 -0.001 0.000 0.204 26 K C 2.099 178.707 176.600 0.012 0.000 1.050 26 K CA 1.430 57.657 56.287 -0.100 0.000 0.942 26 K CB -0.155 32.242 32.500 -0.172 0.000 0.724 26 K HN 0.258 nan 8.250 nan 0.000 0.446 27 Y N 1.274 121.577 120.300 0.005 0.000 2.220 27 Y HA -0.190 4.360 4.550 -0.001 0.000 0.291 27 Y C 2.656 178.593 175.900 0.061 0.000 1.129 27 Y CA 1.276 59.413 58.100 0.062 0.000 1.161 27 Y CB -0.204 38.297 38.460 0.069 0.000 0.997 27 Y HN 0.028 nan 8.280 nan 0.000 0.522 28 T N 0.060 114.724 114.554 0.183 0.000 2.699 28 T HA -0.288 4.062 4.350 -0.001 0.000 0.268 28 T C 1.609 176.342 174.700 0.056 0.000 1.036 28 T CA 1.748 63.913 62.100 0.108 0.000 1.147 28 T CB -0.570 68.324 68.868 0.045 0.000 0.862 28 T HN 0.354 nan 8.240 nan 0.000 0.446 29 N N 0.339 119.019 118.700 -0.033 0.000 2.043 29 N HA -0.142 4.597 4.740 -0.001 0.000 0.193 29 N C 1.555 176.984 175.510 -0.135 0.000 1.037 29 N CA 1.705 54.659 53.050 -0.160 0.000 0.851 29 N CB -0.470 37.802 38.487 -0.359 0.000 1.027 29 N HN 0.471 nan 8.380 nan 0.000 0.422 30 Y N 0.206 120.511 120.300 0.009 0.000 2.293 30 Y HA 0.084 4.634 4.550 -0.001 0.000 0.291 30 Y C 1.987 177.974 175.900 0.144 0.000 1.137 30 Y CA 0.681 58.808 58.100 0.046 0.000 1.202 30 Y CB -0.191 38.263 38.460 -0.009 0.000 0.990 30 Y HN 0.094 nan 8.280 nan 0.000 0.537 31 L N -0.459 120.934 121.223 0.284 0.000 2.313 31 L HA -0.131 4.208 4.340 -0.001 0.000 0.214 31 L C 2.053 179.074 176.870 0.252 0.000 1.119 31 L CA 0.842 55.848 54.840 0.275 0.000 0.809 31 L CB -0.353 41.820 42.059 0.190 0.000 0.933 31 L HN 0.117 nan 8.230 nan 0.000 0.449 32 K N 0.469 120.963 120.400 0.158 0.000 2.113 32 K HA -0.209 4.110 4.320 -0.001 0.000 0.208 32 K C 1.757 178.407 176.600 0.084 0.000 1.047 32 K CA 1.408 57.755 56.287 0.100 0.000 0.928 32 K CB -0.091 32.433 32.500 0.040 0.000 0.716 32 K HN 0.328 nan 8.250 nan 0.000 0.446 33 E N -0.688 119.550 120.200 0.063 0.000 2.472 33 E HA -0.151 4.198 4.350 -0.001 0.000 0.200 33 E C 0.470 176.927 176.600 -0.239 0.000 1.046 33 E CA 0.802 57.142 56.400 -0.099 0.000 0.871 33 E CB 0.146 29.740 29.700 -0.176 0.000 0.806 33 E HN 0.442 nan 8.360 nan 0.000 0.533 34 Y N -0.657 119.694 120.300 0.085 0.000 2.500 34 Y HA 0.085 4.635 4.550 -0.001 0.000 0.246 34 Y C 0.151 176.131 175.900 0.133 0.000 1.146 34 Y CA -0.178 57.987 58.100 0.108 0.000 1.230 34 Y CB 0.803 39.320 38.460 0.095 0.000 1.214 34 Y HN -0.091 nan 8.280 nan 0.000 0.526 35 D N 0.728 121.258 120.400 0.217 0.000 2.746 35 D HA -0.195 4.444 4.640 -0.001 0.000 0.236 35 D C -1.191 175.231 176.300 0.205 0.000 1.129 35 D CA 0.673 54.779 54.000 0.176 0.000 0.691 35 D CB -1.158 39.734 40.800 0.153 0.000 1.077 35 D HN 0.302 nan 8.370 nan 0.000 0.432 36 L N -0.171 121.177 121.223 0.209 0.000 2.370 36 L HA 0.653 4.992 4.340 -0.001 0.000 0.266 36 L C 1.002 177.966 176.870 0.157 0.000 1.002 36 L CA -0.480 54.468 54.840 0.180 0.000 0.818 36 L CB 2.045 44.202 42.059 0.163 0.000 1.325 36 L HN 0.184 nan 8.230 nan 0.000 0.418 37 T N -2.762 111.877 114.554 0.141 0.000 2.912 37 T HA 0.194 4.543 4.350 -0.001 0.000 0.280 37 T C 0.852 175.661 174.700 0.182 0.000 0.989 37 T CA -0.290 61.900 62.100 0.150 0.000 0.995 37 T CB 0.952 69.896 68.868 0.127 0.000 1.077 37 T HN 0.511 nan 8.240 nan 0.000 0.531 38 Y N 1.556 121.890 120.300 0.056 0.000 2.128 38 Y HA -0.133 4.417 4.550 -0.001 0.000 0.284 38 Y C 2.643 178.580 175.900 0.060 0.000 1.154 38 Y CA 2.525 60.641 58.100 0.027 0.000 1.149 38 Y CB -1.165 37.289 38.460 -0.010 0.000 0.976 38 Y HN 0.776 nan 8.280 nan 0.000 0.505 39 T N -0.338 114.233 114.554 0.029 0.000 2.867 39 T HA -0.097 4.252 4.350 -0.001 0.000 0.268 39 T C 2.004 176.647 174.700 -0.095 0.000 1.057 39 T CA 1.256 63.297 62.100 -0.097 0.000 1.136 39 T CB -0.922 67.960 68.868 0.024 0.000 0.874 39 T HN 0.581 nan 8.240 nan 0.000 0.466 40 G N 0.149 108.943 108.800 -0.011 0.000 2.403 40 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.216 40 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.216 40 G C 1.356 176.221 174.900 -0.058 0.000 1.154 40 G CA 0.576 45.670 45.100 -0.009 0.000 0.784 40 G HN 0.572 nan 8.290 nan 0.000 0.538 41 Y N 1.323 121.524 120.300 -0.165 0.000 2.145 41 Y HA -0.093 4.457 4.550 -0.001 0.000 0.286 41 Y C 2.472 178.216 175.900 -0.260 0.000 1.145 41 Y CA 0.995 58.968 58.100 -0.211 0.000 1.148 41 Y CB -0.145 38.189 38.460 -0.209 0.000 0.981 41 Y HN 0.092 nan 8.280 nan 0.000 0.507 42 I N -0.299 119.917 120.570 -0.590 0.000 2.163 42 I HA -0.269 3.901 4.170 -0.001 0.000 0.243 42 I C 2.455 178.319 176.117 -0.422 0.000 1.085 42 I CA 1.328 62.243 61.300 -0.642 0.000 1.347 42 I CB -1.395 36.293 38.000 -0.519 0.000 1.044 42 I HN 0.215 nan 8.210 nan 0.000 0.408 43 V N 1.206 120.953 119.914 -0.279 0.000 2.287 43 V HA -0.218 3.902 4.120 -0.001 0.000 0.248 43 V C 1.789 177.765 176.094 -0.196 0.000 1.053 43 V CA 1.005 63.194 62.300 -0.185 0.000 1.027 43 V CB -0.447 31.310 31.823 -0.110 0.000 0.646 43 V HN 0.204 nan 8.190 nan 0.000 0.447 47 I N 3.120 123.624 120.570 -0.110 0.000 2.310 47 I HA 0.196 4.365 4.170 -0.001 0.000 0.287 47 I C -0.088 175.987 176.117 -0.070 0.000 1.073 47 I CA -0.281 60.971 61.300 -0.080 0.000 1.216 47 I CB 0.834 38.792 38.000 -0.070 0.000 1.415 47 I HN 0.262 nan 8.210 nan 0.000 0.480 48 E N 5.034 125.198 120.200 -0.060 0.000 2.467 48 E HA -0.008 4.341 4.350 -0.001 0.000 0.264 48 E C -0.178 176.398 176.600 -0.039 0.000 1.020 48 E CA -0.042 56.328 56.400 -0.049 0.000 0.945 48 E CB 0.445 30.121 29.700 -0.040 0.000 0.942 48 E HN 0.444 nan 8.360 nan 0.000 0.449 49 N N 3.318 121.998 118.700 -0.033 0.000 2.454 49 N HA -0.092 4.648 4.740 -0.001 0.000 0.260 49 N C -0.083 175.416 175.510 -0.018 0.000 1.218 49 N CA 0.637 53.673 53.050 -0.023 0.000 0.904 49 N CB 0.388 38.865 38.487 -0.018 0.000 1.065 49 N HN 0.575 nan 8.380 nan 0.000 0.462 50 D N 0.903 121.295 120.400 -0.014 0.000 2.760 50 D HA -0.186 4.453 4.640 -0.001 0.000 0.244 50 D C -0.809 175.482 176.300 -0.015 0.000 1.123 50 D CA 0.943 54.936 54.000 -0.011 0.000 0.719 50 D CB -0.593 40.202 40.800 -0.009 0.000 1.045 50 D HN 0.677 nan 8.370 nan 0.000 0.426 51 E N 1.062 121.250 120.200 -0.019 0.000 2.246 51 E HA 0.302 4.652 4.350 -0.001 0.000 0.266 51 E C -0.746 175.842 176.600 -0.021 0.000 0.880 51 E CA -0.762 55.624 56.400 -0.022 0.000 0.762 51 E CB 1.177 30.859 29.700 -0.030 0.000 1.180 51 E HN 0.056 nan 8.360 nan 0.000 0.416 52 K N 6.027 126.415 120.400 -0.020 0.000 2.296 52 K HA 0.335 4.654 4.320 -0.001 0.000 0.257 52 K C -0.873 175.713 176.600 -0.023 0.000 1.088 52 K CA -0.306 55.970 56.287 -0.018 0.000 0.980 52 K CB 0.277 32.768 32.500 -0.015 0.000 1.430 52 K HN 0.483 nan 8.250 nan 0.000 0.441 53 L N 3.030 124.237 121.223 -0.026 0.000 2.344 53 L HA 0.379 4.718 4.340 -0.001 0.000 0.272 53 L C 0.063 176.916 176.870 -0.029 0.000 1.035 53 L CA -1.201 53.620 54.840 -0.031 0.000 0.807 53 L CB 1.504 43.539 42.059 -0.040 0.000 1.237 53 L HN 0.665 nan 8.230 nan 0.000 0.442 54 N N 0.653 119.334 118.700 -0.031 0.000 2.487 54 N HA 0.203 4.942 4.740 -0.001 0.000 0.292 54 N C 0.713 176.203 175.510 -0.033 0.000 1.108 54 N CA -0.662 52.371 53.050 -0.028 0.000 0.956 54 N CB 1.487 39.957 38.487 -0.027 0.000 1.176 54 N HN 0.700 nan 8.380 nan 0.000 0.484 55 I N 0.427 120.980 120.570 -0.028 0.000 2.236 55 I HA -0.361 3.808 4.170 -0.001 0.000 0.249 55 I C 1.578 177.672 176.117 -0.039 0.000 1.102 55 I CA 1.626 62.908 61.300 -0.030 0.000 1.365 55 I CB -0.007 37.980 38.000 -0.022 0.000 1.051 55 I HN 0.601 nan 8.210 nan 0.000 0.420 56 K N 0.439 120.817 120.400 -0.038 0.000 2.026 56 K HA -0.265 4.054 4.320 -0.001 0.000 0.208 56 K C 2.208 178.770 176.600 -0.063 0.000 1.048 56 K CA 1.711 57.971 56.287 -0.046 0.000 0.929 56 K CB -0.251 32.225 32.500 -0.039 0.000 0.713 56 K HN 0.292 nan 8.250 nan 0.000 0.439 57 K N 0.970 121.333 120.400 -0.062 0.000 2.148 57 K HA -0.133 4.186 4.320 -0.001 0.000 0.204 57 K C 2.117 178.661 176.600 -0.093 0.000 1.050 57 K CA 0.685 56.926 56.287 -0.076 0.000 0.942 57 K CB -0.015 32.447 32.500 -0.063 0.000 0.724 57 K HN -0.016 nan 8.250 nan 0.000 0.446 58 L N 0.351 121.527 121.223 -0.078 0.000 2.056 58 L HA 0.019 4.358 4.340 -0.001 0.000 0.207 58 L C 2.053 178.864 176.870 -0.099 0.000 1.078 58 L CA 2.112 56.903 54.840 -0.083 0.000 0.749 58 L CB -0.922 41.099 42.059 -0.062 0.000 0.901 58 L HN 0.229 nan 8.230 nan 0.000 0.433 59 G N -1.360 107.388 108.800 -0.087 0.000 2.498 59 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.219 59 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.219 59 G C 1.480 176.288 174.900 -0.152 0.000 1.119 59 G CA 0.778 45.825 45.100 -0.088 0.000 0.766 59 G HN 0.568 nan 8.290 nan 0.000 0.552 60 E N -0.086 119.997 120.200 -0.196 0.000 2.140 60 E HA 0.049 4.399 4.350 -0.001 0.000 0.191 60 E C 2.399 178.695 176.600 -0.507 0.000 0.973 60 E CA -0.024 56.189 56.400 -0.311 0.000 0.829 60 E CB -0.088 29.480 29.700 -0.221 0.000 0.781 60 E HN 0.358 nan 8.360 nan 0.000 0.466 61 R N 0.538 120.840 120.500 -0.331 0.000 2.075 61 R HA -0.080 4.259 4.340 -0.001 0.000 0.232 61 R C 1.967 178.108 176.300 -0.265 0.000 1.126 61 R CA 1.677 57.600 56.100 -0.294 0.000 0.963 61 R CB 0.028 30.235 30.300 -0.156 0.000 0.858 61 R HN 0.255 nan 8.270 nan 0.000 0.435 62 V N -2.571 117.244 119.914 -0.164 0.000 3.514 62 V HA 0.247 4.367 4.120 -0.001 0.000 0.301 62 V C -0.085 176.110 176.094 0.168 0.000 1.346 62 V CA -0.263 62.050 62.300 0.021 0.000 1.156 62 V CB -0.933 30.875 31.823 -0.025 0.000 1.029 62 V HN 0.278 nan 8.190 nan 0.000 0.428 63 F N -0.693 119.237 119.950 -0.033 0.000 3.067 63 F HA -0.205 4.322 4.527 -0.001 0.000 0.279 63 F C 0.194 175.986 175.800 -0.014 0.000 0.945 63 F CA 0.599 58.587 58.000 -0.021 0.000 0.948 63 F CB -1.762 37.230 39.000 -0.014 0.000 0.898 63 F HN 0.232 nan 8.300 nan 0.000 0.746 64 L N 0.475 121.734 121.223 0.060 0.000 2.362 64 L HA 0.465 4.804 4.340 -0.001 0.000 0.275 64 L C 0.117 176.998 176.870 0.018 0.000 0.998 64 L CA -1.249 53.621 54.840 0.049 0.000 0.820 64 L CB 1.633 43.709 42.059 0.029 0.000 1.270 64 L HN 0.071 nan 8.230 nan 0.000 0.415 65 D N 0.292 120.709 120.400 0.027 0.000 2.339 65 D HA 0.005 4.644 4.640 -0.001 0.000 0.245 65 D C 1.079 177.383 176.300 0.007 0.000 1.115 65 D CA -0.414 53.594 54.000 0.014 0.000 0.917 65 D CB 1.304 42.117 40.800 0.021 0.000 1.192 65 D HN 0.400 nan 8.370 nan 0.000 0.428 66 S N 0.989 116.690 115.700 0.000 0.000 2.402 66 S HA -0.151 4.318 4.470 -0.001 0.000 0.233 66 S C 2.044 176.648 174.600 0.006 0.000 1.030 66 S CA 1.681 59.880 58.200 -0.001 0.000 1.003 66 S CB -1.080 62.117 63.200 -0.004 0.000 0.813 66 S HN 0.672 nan 8.310 nan 0.000 0.477 67 G N 0.233 109.039 108.800 0.010 0.000 2.440 67 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.218 67 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.218 67 G C 1.643 176.554 174.900 0.017 0.000 1.154 67 G CA 1.791 46.900 45.100 0.014 0.000 0.767 67 G HN 0.709 nan 8.290 nan 0.000 0.552 68 T N -1.952 112.614 114.554 0.021 0.000 3.031 68 T HA 0.222 4.571 4.350 -0.001 0.000 0.254 68 T C 2.346 177.058 174.700 0.020 0.000 1.060 68 T CA 0.468 62.583 62.100 0.025 0.000 1.135 68 T CB -0.112 68.776 68.868 0.034 0.000 0.896 68 T HN 0.126 nan 8.240 nan 0.000 0.472 69 L N 1.135 122.366 121.223 0.013 0.000 1.994 69 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 69 L C 2.923 179.796 176.870 0.006 0.000 1.071 69 L CA 1.945 56.788 54.840 0.005 0.000 0.745 69 L CB -0.911 41.145 42.059 -0.005 0.000 0.892 69 L HN 0.331 nan 8.230 nan 0.000 0.431 70 T N 0.246 114.804 114.554 0.006 0.000 2.624 70 T HA -0.169 4.180 4.350 -0.001 0.000 0.268 70 T C -0.621 174.085 174.700 0.011 0.000 1.041 70 T CA 2.099 64.203 62.100 0.006 0.000 1.159 70 T CB -1.217 67.654 68.868 0.005 0.000 0.863 70 T HN 0.303 nan 8.240 nan 0.000 0.434 71 P HA 0.061 nan 4.420 nan 0.000 0.217 71 P C 1.696 179.010 177.300 0.024 0.000 1.150 71 P CA 0.598 63.709 63.100 0.019 0.000 0.832 71 P CB -0.142 31.571 31.700 0.021 0.000 0.787 72 L N -1.052 120.186 121.223 0.025 0.000 2.046 72 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 72 L C 2.171 179.060 176.870 0.031 0.000 1.077 72 L CA 1.472 56.330 54.840 0.030 0.000 0.747 72 L CB -0.573 41.500 42.059 0.022 0.000 0.896 72 L HN -0.055 nan 8.230 nan 0.000 0.432 73 L N -0.573 120.663 121.223 0.021 0.000 2.141 73 L HA -0.222 4.118 4.340 -0.001 0.000 0.209 73 L C 2.587 179.471 176.870 0.025 0.000 1.094 73 L CA 1.153 56.005 54.840 0.021 0.000 0.763 73 L CB -0.432 41.633 42.059 0.010 0.000 0.908 73 L HN 0.220 nan 8.230 nan 0.000 0.437 74 K N 0.266 120.678 120.400 0.021 0.000 2.025 74 K HA -0.217 4.102 4.320 -0.001 0.000 0.207 74 K C 2.130 178.743 176.600 0.022 0.000 1.049 74 K CA 1.251 57.549 56.287 0.017 0.000 0.933 74 K CB -0.142 32.367 32.500 0.015 0.000 0.714 74 K HN 0.168 nan 8.250 nan 0.000 0.438 75 K N 1.514 121.933 120.400 0.033 0.000 2.009 75 K HA -0.116 4.203 4.320 -0.001 0.000 0.210 75 K C 1.977 178.610 176.600 0.056 0.000 1.049 75 K CA 1.227 57.540 56.287 0.043 0.000 0.929 75 K CB -0.096 32.438 32.500 0.056 0.000 0.714 75 K HN 0.054 nan 8.250 nan 0.000 0.440 76 L N 0.761 122.031 121.223 0.080 0.000 2.456 76 L HA -0.115 4.224 4.340 -0.001 0.000 0.224 76 L C 2.249 179.157 176.870 0.065 0.000 1.148 76 L CA 0.565 55.482 54.840 0.128 0.000 0.825 76 L CB -0.300 41.845 42.059 0.143 0.000 0.937 76 L HN 0.330 nan 8.230 nan 0.000 0.450 77 E N 1.494 121.711 120.200 0.029 0.000 2.016 77 E HA -0.207 4.142 4.350 -0.001 0.000 0.190 77 E C 2.102 178.686 176.600 -0.028 0.000 0.985 77 E CA 1.612 58.015 56.400 0.004 0.000 0.802 77 E CB 0.056 29.759 29.700 0.005 0.000 0.762 77 E HN 0.476 nan 8.360 nan 0.000 0.448 78 K N 0.543 120.926 120.400 -0.028 0.000 2.002 78 K HA -0.125 4.194 4.320 -0.001 0.000 0.209 78 K C 2.023 178.561 176.600 -0.104 0.000 1.048 78 K CA 1.502 57.760 56.287 -0.048 0.000 0.930 78 K CB -0.344 32.139 32.500 -0.028 0.000 0.714 78 K HN -0.075 nan 8.250 nan 0.000 0.438 79 K N 0.754 121.073 120.400 -0.136 0.000 2.442 79 K HA -0.146 4.173 4.320 -0.001 0.000 0.199 79 K C -0.233 176.054 176.600 -0.523 0.000 1.044 79 K CA 1.013 57.112 56.287 -0.312 0.000 0.941 79 K CB -0.510 31.810 32.500 -0.300 0.000 0.759 79 K HN 0.313 nan 8.250 nan 0.000 0.472 80 D N -1.335 118.890 120.400 -0.292 0.000 2.828 80 D HA -0.202 4.438 4.640 -0.001 0.000 0.241 80 D C -0.672 175.497 176.300 -0.218 0.000 1.142 80 D CA 0.536 54.413 54.000 -0.204 0.000 0.755 80 D CB -1.021 39.684 40.800 -0.159 0.000 1.014 80 D HN 0.270 nan 8.370 nan 0.000 0.420 81 Y N -1.259 119.050 120.300 0.015 0.000 2.430 81 Y HA 0.274 4.824 4.550 -0.001 0.000 0.254 81 Y C 0.999 176.899 175.900 -0.000 0.000 1.088 81 Y CA 0.524 58.631 58.100 0.011 0.000 1.267 81 Y CB 0.728 39.197 38.460 0.015 0.000 1.204 81 Y HN 0.187 nan 8.280 nan 0.000 0.515 82 V N -1.792 118.204 119.914 0.137 0.000 3.130 82 V HA 0.840 4.960 4.120 -0.001 0.000 0.310 82 V C -0.746 175.370 176.094 0.038 0.000 1.158 82 V CA -1.446 60.897 62.300 0.072 0.000 1.029 82 V CB 1.911 33.768 31.823 0.057 0.000 1.057 82 V HN -0.136 nan 8.190 nan 0.000 0.436 83 V N 0.137 120.065 119.914 0.023 0.000 2.376 83 V HA 0.656 4.775 4.120 -0.001 0.000 0.287 83 V C -0.157 175.940 176.094 0.006 0.000 1.015 83 V CA -0.712 61.595 62.300 0.012 0.000 0.834 83 V CB 1.010 32.838 31.823 0.009 0.000 1.001 83 V HN 0.933 nan 8.190 nan 0.000 0.428 84 R N 3.752 124.255 120.500 0.004 0.000 2.408 84 R HA 0.441 4.780 4.340 -0.001 0.000 0.308 84 R C 0.740 177.039 176.300 -0.001 0.000 1.210 84 R CA 0.099 56.199 56.100 0.000 0.000 1.115 84 R CB 0.821 31.122 30.300 0.001 0.000 1.127 84 R HN 0.986 nan 8.270 nan 0.000 0.523 95 Q N 4.988 124.781 119.800 -0.012 0.000 2.267 95 Q HA 0.595 4.935 4.340 -0.001 0.000 0.255 95 Q C -0.755 175.238 176.000 -0.011 0.000 0.923 95 Q CA -0.048 55.747 55.803 -0.013 0.000 0.925 95 Q CB 2.297 31.028 28.738 -0.011 0.000 1.195 95 Q HN 0.524 nan 8.270 nan 0.000 0.417 96 I N 1.075 121.637 120.570 -0.014 0.000 2.569 96 I HA 0.517 4.687 4.170 -0.001 0.000 0.296 96 I C -0.092 176.018 176.117 -0.012 0.000 1.028 96 I CA -0.579 60.715 61.300 -0.011 0.000 1.082 96 I CB 2.123 40.114 38.000 -0.015 0.000 1.264 96 I HN 0.637 nan 8.210 nan 0.000 0.429 97 S N 4.606 120.303 115.700 -0.005 0.000 2.587 97 S HA 0.631 5.101 4.470 -0.001 0.000 0.269 97 S C -1.055 173.549 174.600 0.007 0.000 1.154 97 S CA -1.112 57.086 58.200 -0.004 0.000 0.824 97 S CB 1.193 64.391 63.200 -0.004 0.000 1.118 97 S HN 0.431 nan 8.310 nan 0.000 0.462 98 L N 2.339 123.566 121.223 0.007 0.000 2.371 98 L HA 0.493 4.832 4.340 -0.001 0.000 0.272 98 L C 1.363 178.255 176.870 0.036 0.000 1.124 98 L CA -0.527 54.327 54.840 0.025 0.000 0.816 98 L CB 1.111 43.176 42.059 0.009 0.000 1.129 98 L HN 1.029 nan 8.230 nan 0.000 0.448 99 T N -1.962 112.629 114.554 0.062 0.000 2.753 99 T HA 0.138 4.488 4.350 -0.001 0.000 0.309 99 T C 0.951 175.686 174.700 0.057 0.000 1.043 99 T CA -0.614 61.519 62.100 0.055 0.000 0.964 99 T CB 0.995 69.900 68.868 0.061 0.000 1.206 99 T HN 0.511 nan 8.240 nan 0.000 0.528 100 E N 0.456 120.685 120.200 0.049 0.000 2.046 100 E HA -0.122 4.228 4.350 -0.001 0.000 0.190 100 E C 2.417 179.059 176.600 0.070 0.000 0.982 100 E CA 1.548 57.976 56.400 0.046 0.000 0.800 100 E CB -0.534 29.186 29.700 0.034 0.000 0.756 100 E HN 0.900 nan 8.360 nan 0.000 0.449 101 Q N -0.103 119.750 119.800 0.089 0.000 2.291 101 Q HA 0.016 4.356 4.340 -0.001 0.000 0.205 101 Q C 1.997 178.132 176.000 0.224 0.000 0.970 101 Q CA 1.370 57.253 55.803 0.134 0.000 0.876 101 Q CB -0.342 28.466 28.738 0.115 0.000 0.935 101 Q HN 0.159 nan 8.270 nan 0.000 0.455 102 G N 1.844 110.780 108.800 0.227 0.000 2.395 102 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.214 102 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.214 102 G C 1.416 176.357 174.900 0.068 0.000 1.177 102 G CA 0.269 45.518 45.100 0.247 0.000 0.794 102 G HN 0.193 nan 8.290 nan 0.000 0.532 103 K N 0.610 121.041 120.400 0.052 0.000 2.280 103 K HA 0.076 4.395 4.320 -0.001 0.000 0.202 103 K C 2.806 179.413 176.600 0.012 0.000 1.047 103 K CA 0.675 56.970 56.287 0.014 0.000 0.942 103 K CB -0.079 32.430 32.500 0.016 0.000 0.739 103 K HN 0.282 nan 8.250 nan 0.000 0.457 104 A N 2.257 125.101 122.820 0.040 0.000 1.832 104 A HA -0.159 4.160 4.320 -0.001 0.000 0.214 104 A C 2.152 179.750 177.584 0.023 0.000 1.200 104 A CA 1.556 53.619 52.037 0.043 0.000 0.610 104 A CB -0.801 18.244 19.000 0.076 0.000 0.842 104 A HN 0.417 nan 8.150 nan 0.000 0.444 105 I N -2.309 118.270 120.570 0.014 0.000 2.623 105 I HA -0.264 3.905 4.170 -0.001 0.000 0.261 105 I C 1.728 177.782 176.117 -0.104 0.000 1.204 105 I CA 1.984 63.254 61.300 -0.050 0.000 1.444 105 I CB -0.516 37.393 38.000 -0.150 0.000 1.094 105 I HN 0.176 nan 8.210 nan 0.000 0.451 106 K N 1.691 122.039 120.400 -0.086 0.000 2.281 106 K HA -0.115 4.204 4.320 -0.001 0.000 0.203 106 K C 2.288 178.862 176.600 -0.043 0.000 1.046 106 K CA 1.685 57.925 56.287 -0.079 0.000 0.938 106 K CB -0.199 32.258 32.500 -0.072 0.000 0.737 106 K HN 0.676 nan 8.250 nan 0.000 0.458 107 S N 1.065 116.750 115.700 -0.026 0.000 2.348 107 S HA -0.016 4.453 4.470 -0.001 0.000 0.219 107 S C -0.825 173.772 174.600 -0.005 0.000 1.033 107 S CA 0.306 58.502 58.200 -0.006 0.000 0.974 107 S CB -1.280 61.925 63.200 0.008 0.000 0.868 107 S HN 0.137 nan 8.310 nan 0.000 0.459 108 P HA 0.081 nan 4.420 nan 0.000 0.222 108 P C 1.499 178.748 177.300 -0.086 0.000 1.153 108 P CA 0.696 63.794 63.100 -0.004 0.000 0.798 108 P CB -0.181 31.563 31.700 0.074 0.000 0.796 109 L N -0.307 120.828 121.223 -0.147 0.000 2.093 109 L HA -0.058 4.281 4.340 -0.001 0.000 0.208 109 L C 2.722 179.632 176.870 0.067 0.000 1.085 109 L CA 1.307 56.080 54.840 -0.112 0.000 0.755 109 L CB -1.134 40.903 42.059 -0.036 0.000 0.904 109 L HN -0.067 nan 8.230 nan 0.000 0.435 110 A N 0.048 122.902 122.820 0.056 0.000 2.070 110 A HA -0.194 4.125 4.320 -0.001 0.000 0.220 110 A C 2.084 179.702 177.584 0.057 0.000 1.159 110 A CA 1.440 53.526 52.037 0.082 0.000 0.656 110 A CB -0.340 18.682 19.000 0.037 0.000 0.800 110 A HN 0.503 nan 8.150 nan 0.000 0.453 111 E N -0.341 119.866 120.200 0.013 0.000 2.216 111 E HA -0.006 4.343 4.350 -0.001 0.000 0.192 111 E C 1.657 178.214 176.600 -0.072 0.000 0.988 111 E CA 0.579 56.971 56.400 -0.014 0.000 0.834 111 E CB -0.188 29.505 29.700 -0.012 0.000 0.772 111 E HN 0.702 nan 8.360 nan 0.000 0.479 112 I N 1.675 122.185 120.570 -0.101 0.000 2.226 112 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 112 I C 2.670 178.615 176.117 -0.287 0.000 1.100 112 I CA 1.284 62.425 61.300 -0.266 0.000 1.374 112 I CB -0.509 37.346 38.000 -0.241 0.000 1.057 112 I HN 0.138 nan 8.210 nan 0.000 0.413 113 S N 0.741 116.433 115.700 -0.014 0.000 2.383 113 S HA -0.138 4.332 4.470 -0.001 0.000 0.229 113 S C 2.018 176.692 174.600 0.124 0.000 1.030 113 S CA 1.186 59.467 58.200 0.135 0.000 1.002 113 S CB -1.068 62.404 63.200 0.452 0.000 0.829 113 S HN 0.251 nan 8.310 nan 0.000 0.467 114 V N 2.463 122.410 119.914 0.054 0.000 2.332 114 V HA -0.218 3.901 4.120 -0.001 0.000 0.248 114 V C 2.730 178.814 176.094 -0.017 0.000 1.055 114 V CA 2.253 64.581 62.300 0.046 0.000 1.038 114 V CB -0.745 31.082 31.823 0.007 0.000 0.651 114 V HN 0.535 nan 8.190 nan 0.000 0.450 115 K N -0.492 119.803 120.400 -0.175 0.000 2.025 115 K HA -0.101 4.218 4.320 -0.001 0.000 0.207 115 K C 2.103 178.553 176.600 -0.250 0.000 1.049 115 K CA 1.280 57.407 56.287 -0.267 0.000 0.933 115 K CB -0.426 31.724 32.500 -0.584 0.000 0.714 115 K HN 0.304 nan 8.250 nan 0.000 0.438 116 V N 0.816 120.492 119.914 -0.398 0.000 2.343 116 V HA -0.223 3.897 4.120 -0.001 0.000 0.247 116 V C 1.858 177.827 176.094 -0.207 0.000 1.051 116 V CA 1.746 63.810 62.300 -0.393 0.000 1.036 116 V CB -0.447 30.846 31.823 -0.883 0.000 0.654 116 V HN 0.183 nan 8.190 nan 0.000 0.451 117 F N 0.045 120.024 119.950 0.048 0.000 2.661 117 F HA 0.007 4.534 4.527 -0.001 0.000 0.298 117 F C 2.243 178.158 175.800 0.192 0.000 1.137 117 F CA 0.843 58.963 58.000 0.200 0.000 1.454 117 F CB -0.420 38.620 39.000 0.067 0.000 1.103 117 F HN 0.175 nan 8.300 nan 0.000 0.577 118 N N 0.857 119.674 118.700 0.195 0.000 2.300 118 N HA -0.143 4.597 4.740 -0.001 0.000 0.179 118 N C 1.548 177.105 175.510 0.079 0.000 1.016 118 N CA 0.972 54.093 53.050 0.119 0.000 0.876 118 N CB 0.003 38.520 38.487 0.050 0.000 0.979 118 N HN 0.358 nan 8.380 nan 0.000 0.432 119 E N -0.794 119.409 120.200 0.004 0.000 2.267 119 E HA -0.147 4.202 4.350 -0.001 0.000 0.197 119 E C 1.025 177.506 176.600 -0.199 0.000 0.998 119 E CA 0.738 57.057 56.400 -0.136 0.000 0.830 119 E CB -0.153 29.383 29.700 -0.273 0.000 0.751 119 E HN 0.418 nan 8.360 nan 0.000 0.491 120 F N 0.655 120.592 119.950 -0.022 0.000 2.780 120 F HA 0.039 4.565 4.527 -0.001 0.000 0.299 120 F C 0.792 176.598 175.800 0.011 0.000 1.146 120 F CA 0.079 58.075 58.000 -0.007 0.000 1.428 120 F CB -0.243 38.769 39.000 0.019 0.000 1.115 120 F HN -0.108 nan 8.300 nan 0.000 0.583 121 N N 1.888 120.683 118.700 0.157 0.000 2.669 121 N HA -0.239 4.500 4.740 -0.001 0.000 0.266 121 N C -0.509 175.061 175.510 0.100 0.000 1.024 121 N CA 0.591 53.701 53.050 0.099 0.000 0.766 121 N CB -1.108 37.407 38.487 0.047 0.000 0.898 121 N HN 0.547 nan 8.380 nan 0.000 0.548 122 I N -2.314 118.325 120.570 0.115 0.000 2.863 122 I HA 0.633 4.803 4.170 -0.001 0.000 0.311 122 I C 0.840 176.990 176.117 0.055 0.000 1.026 122 I CA -0.991 60.356 61.300 0.078 0.000 1.077 122 I CB 1.937 39.980 38.000 0.073 0.000 1.262 122 I HN 0.253 nan 8.210 nan 0.000 0.461 123 S N 1.847 117.568 115.700 0.034 0.000 2.634 123 S HA 0.251 4.720 4.470 -0.001 0.000 0.261 123 S C 0.660 175.270 174.600 0.016 0.000 1.271 123 S CA -0.429 57.785 58.200 0.024 0.000 0.985 123 S CB 1.141 64.351 63.200 0.016 0.000 0.968 123 S HN 0.788 nan 8.310 nan 0.000 0.568 124 E N 0.271 120.478 120.200 0.011 0.000 2.150 124 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 124 E C 2.205 178.803 176.600 -0.004 0.000 0.985 124 E CA 0.732 57.133 56.400 0.002 0.000 0.814 124 E CB -0.143 29.558 29.700 0.002 0.000 0.752 124 E HN 0.658 nan 8.360 nan 0.000 0.466 125 R N 1.438 121.937 120.500 -0.001 0.000 2.066 125 R HA -0.160 4.180 4.340 -0.001 0.000 0.232 125 R C 1.905 178.200 176.300 -0.008 0.000 1.131 125 R CA 1.504 57.602 56.100 -0.004 0.000 0.955 125 R CB 0.037 30.337 30.300 -0.001 0.000 0.851 125 R HN 0.156 nan 8.270 nan 0.000 0.432 126 E N 0.063 120.260 120.200 -0.005 0.000 2.110 126 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 126 E C 1.963 178.550 176.600 -0.021 0.000 0.988 126 E CA 1.190 57.584 56.400 -0.009 0.000 0.804 126 E CB -0.123 29.577 29.700 0.000 0.000 0.745 126 E HN 0.464 nan 8.360 nan 0.000 0.458 127 A N 0.973 123.780 122.820 -0.021 0.000 1.902 127 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 127 A C 2.287 179.841 177.584 -0.051 0.000 1.181 127 A CA 1.753 53.764 52.037 -0.043 0.000 0.623 127 A CB -0.636 18.340 19.000 -0.040 0.000 0.818 127 A HN 0.217 nan 8.150 nan 0.000 0.443 128 S N -0.392 115.287 115.700 -0.035 0.000 2.368 128 S HA -0.181 4.288 4.470 -0.001 0.000 0.225 128 S C 1.664 176.248 174.600 -0.026 0.000 1.030 128 S CA 1.706 59.888 58.200 -0.030 0.000 0.999 128 S CB -0.512 62.677 63.200 -0.019 0.000 0.844 128 S HN 0.560 nan 8.310 nan 0.000 0.459 129 D N 1.173 121.559 120.400 -0.023 0.000 2.117 129 D HA -0.017 4.622 4.640 -0.001 0.000 0.198 129 D C 1.879 178.163 176.300 -0.026 0.000 0.982 129 D CA 1.006 54.995 54.000 -0.019 0.000 0.828 129 D CB -0.399 40.391 40.800 -0.017 0.000 0.967 129 D HN 0.443 nan 8.370 nan 0.000 0.464 130 I N 0.620 121.165 120.570 -0.042 0.000 2.226 130 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 130 I C 2.341 178.433 176.117 -0.042 0.000 1.100 130 I CA 0.693 61.960 61.300 -0.056 0.000 1.374 130 I CB -0.090 37.862 38.000 -0.080 0.000 1.057 130 I HN -0.027 nan 8.210 nan 0.000 0.413 131 I N 0.767 121.309 120.570 -0.047 0.000 2.179 131 I HA -0.337 3.833 4.170 -0.001 0.000 0.242 131 I C 2.059 178.172 176.117 -0.007 0.000 1.088 131 I CA 1.917 63.194 61.300 -0.038 0.000 1.357 131 I CB -0.534 37.435 38.000 -0.051 0.000 1.051 131 I HN 0.304 nan 8.210 nan 0.000 0.409 132 N N 0.574 119.271 118.700 -0.005 0.000 2.166 132 N HA -0.172 4.567 4.740 -0.001 0.000 0.186 132 N C 1.507 177.035 175.510 0.030 0.000 1.019 132 N CA 1.366 54.423 53.050 0.011 0.000 0.856 132 N CB -0.215 38.275 38.487 0.006 0.000 0.993 132 N HN 0.426 nan 8.380 nan 0.000 0.426 133 N N 0.699 119.415 118.700 0.025 0.000 2.106 133 N HA -0.053 4.687 4.740 -0.001 0.000 0.188 133 N C 1.577 177.149 175.510 0.104 0.000 1.029 133 N CA 0.715 53.794 53.050 0.048 0.000 0.848 133 N CB -0.016 38.476 38.487 0.009 0.000 1.007 133 N HN 0.134 nan 8.380 nan 0.000 0.423 134 L N 0.690 121.966 121.223 0.088 0.000 2.141 134 L HA -0.077 4.262 4.340 -0.001 0.000 0.209 134 L C 2.559 179.529 176.870 0.166 0.000 1.094 134 L CA 0.784 55.719 54.840 0.158 0.000 0.763 134 L CB -0.327 41.796 42.059 0.107 0.000 0.908 134 L HN 0.183 nan 8.230 nan 0.000 0.437 135 R N 0.457 121.013 120.500 0.095 0.000 2.096 135 R HA -0.189 4.150 4.340 -0.001 0.000 0.235 135 R C 2.173 178.521 176.300 0.080 0.000 1.127 135 R CA 1.689 57.831 56.100 0.071 0.000 0.968 135 R CB -0.200 30.123 30.300 0.039 0.000 0.861 135 R HN 0.454 nan 8.270 nan 0.000 0.440 136 N N -0.373 118.385 118.700 0.097 0.000 2.171 136 N HA -0.185 4.554 4.740 -0.001 0.000 0.184 136 N C 1.806 177.387 175.510 0.119 0.000 1.021 136 N CA 0.921 54.024 53.050 0.089 0.000 0.854 136 N CB -0.114 38.425 38.487 0.087 0.000 0.994 136 N HN 0.176 nan 8.380 nan 0.000 0.426 137 F N 1.442 121.408 119.950 0.025 0.000 2.161 137 F HA -0.120 4.407 4.527 -0.001 0.000 0.300 137 F C 2.072 177.864 175.800 -0.013 0.000 1.089 137 F CA 1.053 59.066 58.000 0.022 0.000 1.282 137 F CB -0.179 38.867 39.000 0.076 0.000 1.010 137 F HN -0.153 nan 8.300 nan 0.000 0.485 138 V N 0.063 120.002 119.914 0.041 0.000 2.725 138 V HA -0.175 3.944 4.120 -0.001 0.000 0.247 138 V C 2.487 178.539 176.094 -0.070 0.000 1.058 138 V CA 1.287 63.544 62.300 -0.072 0.000 1.080 138 V CB -0.246 31.613 31.823 0.060 0.000 0.713 138 V HN 0.613 nan 8.190 nan 0.000 0.465 139 S N 2.346 118.032 115.700 -0.023 0.000 2.407 139 S HA -0.379 4.090 4.470 -0.001 0.000 0.244 139 S C 1.656 176.234 174.600 -0.036 0.000 1.077 139 S CA 2.382 60.572 58.200 -0.016 0.000 1.159 139 S CB -0.698 62.499 63.200 -0.005 0.000 1.045 139 S HN 0.805 nan 8.310 nan 0.000 0.438 140 K N 1.863 122.221 120.400 -0.069 0.000 2.458 140 K HA 0.262 4.581 4.320 -0.001 0.000 0.194 140 K C 0.334 176.879 176.600 -0.091 0.000 1.024 140 K CA -0.055 56.190 56.287 -0.070 0.000 1.108 140 K CB -0.550 31.907 32.500 -0.071 0.000 0.846 140 K HN 0.395 nan 8.250 nan 0.000 0.518 141 N N 0.000 118.630 118.700 -0.117 0.000 1.763 141 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 141 N CA 0.000 52.977 53.050 -0.122 0.000 0.885 141 N CB 0.000 38.469 38.487 -0.031 0.000 1.341 141 N HN 0.000 nan 8.380 nan 0.000 0.667