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 2onf_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXHVYESDVS WIDDRRTEVS VGDHRIEVDS PPEFGGPEGQ LYPETLFPSV DATA SEQUENCE LASCLLTTFL EFKDRXGINL KSWNSHVTAE LGPSPEKGFK FHRIKIHVKI DATA SEQUENCE GVNDEDKEKI PRAXQLAEKY CFISRAIRNN VEEIVDYEFV 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 0 G C 0.000 174.900 174.900 0.001 0.000 0.946 0 G CA 0.000 45.106 45.100 0.009 0.000 0.502 3 V N 5.199 124.932 119.914 -0.302 0.000 2.398 3 V HA 0.338 4.448 4.120 -0.015 0.000 0.286 3 V C -0.879 175.052 176.094 -0.272 0.000 1.026 3 V CA -0.414 61.785 62.300 -0.169 0.000 0.868 3 V CB 0.921 32.654 31.823 -0.151 0.000 0.982 3 V HN 0.576 nan 8.190 nan 0.000 0.443 4 Y N 2.576 122.947 120.300 0.118 0.000 2.350 4 Y HA 0.579 5.120 4.550 -0.016 0.000 0.338 4 Y C 0.324 176.262 175.900 0.063 0.000 0.961 4 Y CA -0.651 57.511 58.100 0.104 0.000 1.100 4 Y CB 1.820 40.332 38.460 0.086 0.000 1.179 4 Y HN 0.598 nan 8.280 nan 0.000 0.454 5 E N 1.759 122.071 120.200 0.185 0.000 2.238 5 E HA 0.738 5.079 4.350 -0.015 0.000 0.267 5 E C -1.039 175.630 176.600 0.114 0.000 0.887 5 E CA -0.756 55.714 56.400 0.117 0.000 0.769 5 E CB 2.159 31.901 29.700 0.069 0.000 1.187 5 E HN 0.653 nan 8.360 nan 0.000 0.416 6 S N 1.545 117.299 115.700 0.090 0.000 2.656 6 S HA 0.544 5.005 4.470 -0.015 0.000 0.273 6 S C -1.439 173.201 174.600 0.066 0.000 1.168 6 S CA -1.090 57.158 58.200 0.080 0.000 0.817 6 S CB 1.975 65.222 63.200 0.080 0.000 1.146 6 S HN 0.362 nan 8.310 nan 0.000 0.475 7 D N 0.026 120.465 120.400 0.064 0.000 2.671 7 D HA 0.652 5.283 4.640 -0.015 0.000 0.232 7 D C -1.353 174.985 176.300 0.064 0.000 1.114 7 D CA -0.340 53.695 54.000 0.059 0.000 0.858 7 D CB 2.333 43.166 40.800 0.055 0.000 1.544 7 D HN 0.436 nan 8.370 nan 0.000 0.471 8 V N 1.270 121.223 119.914 0.065 0.000 2.612 8 V HA 0.407 4.518 4.120 -0.015 0.000 0.301 8 V C -0.204 175.943 176.094 0.089 0.000 1.059 8 V CA -0.651 61.694 62.300 0.075 0.000 0.886 8 V CB 1.782 33.648 31.823 0.072 0.000 1.007 8 V HN 0.702 nan 8.190 nan 0.000 0.426 9 S N 3.053 118.817 115.700 0.107 0.000 2.600 9 S HA 0.721 5.182 4.470 -0.015 0.000 0.300 9 S C -1.212 173.518 174.600 0.216 0.000 1.087 9 S CA -0.710 57.575 58.200 0.141 0.000 0.965 9 S CB 1.908 65.172 63.200 0.107 0.000 1.089 9 S HN 0.762 nan 8.310 nan 0.000 0.496 10 W N 3.309 124.626 121.300 0.027 0.000 2.345 10 W HA 0.470 5.126 4.660 -0.007 0.000 0.308 10 W C 0.326 176.862 176.519 0.028 0.000 1.273 10 W CA -1.483 55.879 57.345 0.029 0.000 1.243 10 W CB -0.253 29.222 29.460 0.025 0.000 1.260 10 W HN 0.724 nan 8.180 nan 0.000 0.509 11 I N 2.844 123.320 120.570 -0.156 0.000 2.315 11 I HA -0.002 4.159 4.170 -0.015 0.000 0.233 11 I C 0.649 176.314 176.117 -0.753 0.000 1.067 11 I CA 1.078 62.189 61.300 -0.315 0.000 1.376 11 I CB -0.188 37.733 38.000 -0.133 0.000 1.143 11 I HN 0.278 nan 8.210 nan 0.000 0.421 12 D N -1.891 118.055 120.400 -0.755 0.000 2.725 12 D HA 0.128 4.759 4.640 -0.015 0.000 0.292 12 D C -1.051 175.208 176.300 -0.068 0.000 1.288 12 D CA -0.296 53.246 54.000 -0.763 0.000 0.784 12 D CB 1.157 41.714 40.800 -0.405 0.000 1.308 12 D HN 0.127 nan 8.370 nan 0.000 0.429 13 D N -0.331 120.181 120.400 0.188 0.000 3.417 13 D HA -0.230 4.401 4.640 -0.015 0.000 0.163 13 D C 0.224 176.761 176.300 0.394 0.000 1.070 13 D CA 0.887 55.047 54.000 0.268 0.000 1.047 13 D CB -0.319 40.557 40.800 0.126 0.000 0.514 13 D HN 0.381 nan 8.370 nan 0.000 0.532 14 R N 1.678 122.329 120.500 0.252 0.000 3.311 14 R HA 0.318 4.649 4.340 -0.015 0.000 0.332 14 R C -0.034 176.404 176.300 0.230 0.000 1.317 14 R CA -0.008 56.234 56.100 0.235 0.000 1.192 14 R CB 0.050 30.444 30.300 0.157 0.000 1.454 14 R HN 0.237 nan 8.270 nan 0.000 0.605 15 R N 0.166 120.826 120.500 0.266 0.000 2.599 15 R HA 0.403 4.734 4.340 -0.015 0.000 0.295 15 R C -0.091 176.344 176.300 0.224 0.000 0.963 15 R CA -0.471 55.743 56.100 0.191 0.000 0.883 15 R CB 2.325 32.685 30.300 0.100 0.000 1.171 15 R HN 0.116 nan 8.270 nan 0.000 0.450 16 T N -1.364 113.296 114.554 0.178 0.000 2.907 16 T HA 0.378 4.719 4.350 -0.015 0.000 0.292 16 T C -0.751 174.014 174.700 0.109 0.000 1.043 16 T CA -0.877 61.324 62.100 0.168 0.000 1.003 16 T CB 2.275 71.242 68.868 0.164 0.000 1.084 16 T HN 0.600 nan 8.240 nan 0.000 0.483 17 E N 1.960 122.217 120.200 0.096 0.000 2.165 17 E HA 0.562 4.903 4.350 -0.015 0.000 0.266 17 E C -1.185 175.459 176.600 0.074 0.000 0.889 17 E CA -0.909 55.534 56.400 0.071 0.000 0.756 17 E CB 1.615 31.347 29.700 0.053 0.000 1.131 17 E HN 0.588 nan 8.360 nan 0.000 0.411 18 V N 3.527 123.483 119.914 0.068 0.000 2.465 18 V HA 0.280 4.391 4.120 -0.015 0.000 0.279 18 V C -0.217 175.919 176.094 0.070 0.000 1.045 18 V CA -0.343 61.998 62.300 0.068 0.000 0.938 18 V CB 1.524 33.384 31.823 0.062 0.000 0.986 18 V HN 0.643 nan 8.190 nan 0.000 0.467 19 S N 3.774 119.518 115.700 0.072 0.000 2.498 19 S HA 0.672 5.133 4.470 -0.015 0.000 0.317 19 S C -0.580 174.075 174.600 0.092 0.000 1.090 19 S CA -0.529 57.719 58.200 0.080 0.000 1.089 19 S CB 1.602 64.842 63.200 0.066 0.000 0.997 19 S HN 0.474 nan 8.310 nan 0.000 0.470 20 V N 2.874 122.864 119.914 0.126 0.000 2.447 20 V HA 0.748 4.859 4.120 -0.015 0.000 0.292 20 V C 0.940 177.156 176.094 0.203 0.000 1.021 20 V CA -0.087 62.297 62.300 0.141 0.000 0.850 20 V CB 0.489 32.379 31.823 0.112 0.000 1.005 20 V HN 1.135 nan 8.190 nan 0.000 0.426 21 G N 4.768 113.652 108.800 0.140 0.000 2.622 21 G HA2 -0.306 3.644 3.960 -0.015 0.000 0.307 21 G HA3 -0.306 3.644 3.960 -0.015 0.000 0.307 21 G C 0.380 175.307 174.900 0.045 0.000 1.226 21 G CA 0.919 46.079 45.100 0.100 0.000 0.997 21 G HN 0.658 nan 8.290 nan 0.000 0.551 22 D N 1.293 121.662 120.400 -0.052 0.000 2.339 22 D HA 0.169 4.799 4.640 -0.015 0.000 0.217 22 D C 0.848 177.065 176.300 -0.139 0.000 1.050 22 D CA 0.272 54.202 54.000 -0.117 0.000 0.856 22 D CB -0.179 40.515 40.800 -0.177 0.000 0.922 22 D HN 0.531 nan 8.370 nan 0.000 0.518 23 H N 1.201 120.284 119.070 0.023 0.000 2.683 23 H HA 0.297 4.844 4.556 -0.015 0.000 0.339 23 H C 0.601 175.942 175.328 0.022 0.000 1.081 23 H CA 0.189 56.250 56.048 0.021 0.000 1.432 23 H CB 0.948 30.724 29.762 0.023 0.000 1.462 23 H HN -0.212 nan 8.280 nan 0.000 0.557 24 R N 3.187 123.765 120.500 0.131 0.000 2.534 24 R HA 0.509 4.840 4.340 -0.015 0.000 0.301 24 R C -0.385 175.958 176.300 0.072 0.000 0.961 24 R CA -0.671 55.479 56.100 0.083 0.000 0.871 24 R CB 1.731 32.061 30.300 0.050 0.000 1.170 24 R HN 0.590 nan 8.270 nan 0.000 0.446 25 I N 1.010 121.616 120.570 0.061 0.000 2.534 25 I HA 0.249 4.410 4.170 -0.015 0.000 0.288 25 I C 0.006 176.148 176.117 0.041 0.000 1.077 25 I CA -0.851 60.475 61.300 0.044 0.000 1.051 25 I CB 2.629 40.651 38.000 0.037 0.000 1.234 25 I HN 0.452 nan 8.210 nan 0.000 0.425 26 E N 6.003 126.220 120.200 0.029 0.000 2.194 26 E HA 0.490 4.831 4.350 -0.015 0.000 0.284 26 E C -1.553 175.068 176.600 0.034 0.000 1.035 26 E CA -0.414 56.007 56.400 0.036 0.000 0.836 26 E CB 1.200 30.916 29.700 0.027 0.000 1.070 26 E HN 0.413 nan 8.360 nan 0.000 0.401 27 V N 5.367 125.321 119.914 0.068 0.000 2.525 27 V HA 0.368 4.479 4.120 -0.015 0.000 0.299 27 V C -0.733 175.452 176.094 0.151 0.000 1.034 27 V CA -0.907 61.447 62.300 0.090 0.000 0.863 27 V CB 1.816 33.694 31.823 0.092 0.000 0.999 27 V HN 0.745 nan 8.190 nan 0.000 0.423 28 D N 1.559 122.096 120.400 0.228 0.000 2.531 28 D HA 0.494 5.125 4.640 -0.015 0.000 0.244 28 D C -0.183 176.325 176.300 0.347 0.000 1.090 28 D CA -0.500 53.668 54.000 0.280 0.000 0.989 28 D CB 2.079 43.058 40.800 0.298 0.000 1.433 28 D HN 0.418 nan 8.370 nan 0.000 0.492 29 S N 1.495 117.332 115.700 0.227 0.000 2.566 29 S HA 0.210 4.671 4.470 -0.015 0.000 0.280 29 S C -2.111 172.471 174.600 -0.029 0.000 1.343 29 S CA -0.589 57.701 58.200 0.151 0.000 1.036 29 S CB 0.241 63.522 63.200 0.135 0.000 0.866 29 S HN 0.337 nan 8.310 nan 0.000 0.526 30 P HA 0.223 nan 4.420 nan 0.000 0.274 30 P C -2.205 174.803 177.300 -0.488 0.000 1.256 30 P CA -1.626 60.827 63.100 -1.080 0.000 0.795 30 P CB -0.241 30.978 31.700 -0.802 0.000 1.038 31 P HA -0.208 nan 4.420 nan 0.000 0.216 31 P C 1.490 178.636 177.300 -0.257 0.000 1.150 31 P CA 1.823 64.785 63.100 -0.230 0.000 0.843 31 P CB -0.368 31.232 31.700 -0.167 0.000 0.787 32 E N -1.285 118.669 120.200 -0.411 0.000 2.331 32 E HA -0.169 4.172 4.350 -0.015 0.000 0.199 32 E C 0.385 176.605 176.600 -0.633 0.000 1.008 32 E CA 1.083 57.128 56.400 -0.592 0.000 0.843 32 E CB -0.758 28.427 29.700 -0.858 0.000 0.761 32 E HN 0.224 nan 8.360 nan 0.000 0.507 33 F N -0.153 119.704 119.950 -0.154 0.000 2.764 33 F HA 0.447 4.967 4.527 -0.011 0.000 0.310 33 F C 1.123 176.886 175.800 -0.062 0.000 1.124 33 F CA -0.301 57.636 58.000 -0.105 0.000 1.252 33 F CB 1.436 40.367 39.000 -0.114 0.000 1.010 33 F HN 0.151 nan 8.300 nan 0.000 0.518 34 G N 0.172 109.006 108.800 0.057 0.000 2.131 34 G HA2 -0.114 3.837 3.960 -0.015 0.000 0.223 34 G HA3 -0.114 3.837 3.960 -0.015 0.000 0.223 34 G C 0.571 175.506 174.900 0.058 0.000 0.990 34 G CA -0.208 44.925 45.100 0.054 0.000 0.671 34 G HN 0.783 nan 8.290 nan 0.000 0.521 35 G N -0.267 108.553 108.800 0.032 0.000 2.511 35 G HA2 0.809 4.760 3.960 -0.015 0.000 0.316 35 G HA3 0.809 4.760 3.960 -0.015 0.000 0.316 35 G C -2.062 172.877 174.900 0.066 0.000 1.210 35 G CA -0.855 44.287 45.100 0.070 0.000 0.969 35 G HN 0.231 nan 8.290 nan 0.000 0.492 36 P HA 0.251 nan 4.420 nan 0.000 0.276 36 P C -0.428 176.987 177.300 0.191 0.000 1.244 36 P CA -0.470 62.705 63.100 0.125 0.000 0.801 36 P CB 1.270 33.040 31.700 0.117 0.000 1.006 37 E N -0.019 120.263 120.200 0.138 0.000 2.390 37 E HA 0.295 4.636 4.350 -0.015 0.000 0.261 37 E C 1.118 177.811 176.600 0.155 0.000 1.076 37 E CA 0.344 56.844 56.400 0.167 0.000 0.905 37 E CB 0.030 29.783 29.700 0.088 0.000 0.984 37 E HN 0.834 nan 8.360 nan 0.000 0.427 38 G N 1.644 110.532 108.800 0.148 0.000 2.147 38 G HA2 -0.215 3.736 3.960 -0.015 0.000 0.244 38 G HA3 -0.215 3.736 3.960 -0.015 0.000 0.244 38 G C 0.099 174.976 174.900 -0.039 0.000 1.005 38 G CA 0.104 45.229 45.100 0.042 0.000 0.713 38 G HN 0.314 nan 8.290 nan 0.000 0.515 39 Q N -0.943 118.773 119.800 -0.140 0.000 2.458 39 Q HA 0.652 4.983 4.340 -0.015 0.000 0.282 39 Q C 0.733 176.299 176.000 -0.723 0.000 1.106 39 Q CA -0.916 54.724 55.803 -0.272 0.000 0.814 39 Q CB 1.460 30.147 28.738 -0.085 0.000 1.425 39 Q HN 0.324 nan 8.270 nan 0.000 0.437 40 L N 1.522 122.472 121.223 -0.454 0.000 2.461 40 L HA 0.159 4.490 4.340 -0.015 0.000 0.272 40 L C -0.684 175.914 176.870 -0.455 0.000 1.197 40 L CA 0.181 54.751 54.840 -0.449 0.000 0.836 40 L CB -0.148 41.817 42.059 -0.156 0.000 1.105 40 L HN 0.439 nan 8.230 nan 0.000 0.477 41 Y N 1.115 121.469 120.300 0.090 0.000 2.576 41 Y HA 0.358 4.899 4.550 -0.015 0.000 0.346 41 Y C -1.862 174.127 175.900 0.147 0.000 1.018 41 Y CA -2.558 55.610 58.100 0.114 0.000 1.050 41 Y CB 0.502 39.031 38.460 0.115 0.000 1.280 41 Y HN 0.315 nan 8.280 nan 0.000 0.474 42 P HA -0.112 nan 4.420 nan 0.000 0.218 42 P C 0.662 178.234 177.300 0.454 0.000 1.148 42 P CA 1.609 64.905 63.100 0.327 0.000 0.822 42 P CB 0.437 32.302 31.700 0.275 0.000 0.784 43 E N -1.056 119.424 120.200 0.467 0.000 2.209 43 E HA -0.141 4.200 4.350 -0.015 0.000 0.196 43 E C 1.819 178.647 176.600 0.381 0.000 0.993 43 E CA 1.947 58.657 56.400 0.518 0.000 0.819 43 E CB -0.895 28.997 29.700 0.321 0.000 0.745 43 E HN 0.443 nan 8.360 nan 0.000 0.477 44 T N -2.075 112.650 114.554 0.285 0.000 3.042 44 T HA 0.075 4.415 4.350 -0.015 0.000 0.245 44 T C 1.705 176.454 174.700 0.082 0.000 1.029 44 T CA -0.122 62.068 62.100 0.150 0.000 1.120 44 T CB -0.268 68.668 68.868 0.114 0.000 0.917 44 T HN 0.011 nan 8.240 nan 0.000 0.467 45 L N 0.932 122.225 121.223 0.117 0.000 2.056 45 L HA 0.231 4.562 4.340 -0.015 0.000 0.207 45 L C 2.120 179.044 176.870 0.090 0.000 1.078 45 L CA 1.393 56.281 54.840 0.080 0.000 0.749 45 L CB -1.148 40.966 42.059 0.091 0.000 0.901 45 L HN 0.378 nan 8.230 nan 0.000 0.433 46 F N 1.335 121.294 119.950 0.016 0.000 2.113 46 F HA -0.002 4.517 4.527 -0.013 0.000 0.297 46 F C -0.690 175.047 175.800 -0.105 0.000 1.103 46 F CA 0.698 58.666 58.000 -0.052 0.000 1.248 46 F CB -2.134 36.817 39.000 -0.081 0.000 0.999 46 F HN 0.127 nan 8.300 nan 0.000 0.475 47 P HA -0.122 nan 4.420 nan 0.000 0.216 47 P C 1.907 179.001 177.300 -0.344 0.000 1.150 47 P CA 2.246 64.935 63.100 -0.685 0.000 0.837 47 P CB -0.125 31.327 31.700 -0.413 0.000 0.786 48 S N -0.751 114.835 115.700 -0.191 0.000 2.368 48 S HA -0.095 4.366 4.470 -0.015 0.000 0.225 48 S C 1.966 176.510 174.600 -0.094 0.000 1.030 48 S CA 1.182 59.316 58.200 -0.111 0.000 0.999 48 S CB -1.137 62.028 63.200 -0.059 0.000 0.844 48 S HN -0.020 nan 8.310 nan 0.000 0.459 49 V N 1.955 121.820 119.914 -0.082 0.000 2.453 49 V HA -0.090 4.020 4.120 -0.015 0.000 0.247 49 V C 2.204 178.257 176.094 -0.069 0.000 1.048 49 V CA 1.213 63.485 62.300 -0.047 0.000 1.049 49 V CB -0.712 31.119 31.823 0.014 0.000 0.672 49 V HN 0.365 nan 8.190 nan 0.000 0.457 50 L N 1.464 122.606 121.223 -0.136 0.000 1.990 50 L HA -0.184 4.147 4.340 -0.015 0.000 0.213 50 L C 2.455 179.267 176.870 -0.097 0.000 1.072 50 L CA 2.660 57.417 54.840 -0.138 0.000 0.755 50 L CB -1.001 40.887 42.059 -0.285 0.000 0.889 50 L HN 0.218 nan 8.230 nan 0.000 0.432 51 A N -1.616 121.145 122.820 -0.099 0.000 1.933 51 A HA -0.176 4.135 4.320 -0.015 0.000 0.218 51 A C 2.390 179.965 177.584 -0.014 0.000 1.175 51 A CA 1.904 53.925 52.037 -0.027 0.000 0.628 51 A CB -0.975 18.015 19.000 -0.017 0.000 0.814 51 A HN 0.562 nan 8.150 nan 0.000 0.444 52 S N -1.288 114.381 115.700 -0.050 0.000 2.359 52 S HA -0.220 4.241 4.470 -0.015 0.000 0.224 52 S C 2.040 176.571 174.600 -0.115 0.000 1.035 52 S CA 1.345 59.498 58.200 -0.078 0.000 1.018 52 S CB -0.794 62.363 63.200 -0.073 0.000 0.876 52 S HN 0.774 nan 8.310 nan 0.000 0.448 53 C N 1.308 120.543 119.300 -0.108 0.000 2.429 53 C HA 0.006 4.457 4.460 -0.015 0.000 0.277 53 C C 2.474 177.373 174.990 -0.152 0.000 1.262 53 C CA 0.786 59.712 59.018 -0.153 0.000 1.733 53 C CB -1.422 26.238 27.740 -0.135 0.000 2.010 53 C HN 0.568 nan 8.230 nan 0.000 0.483 54 L N 0.877 122.052 121.223 -0.079 0.000 2.013 54 L HA -0.105 4.226 4.340 -0.015 0.000 0.212 54 L C 2.236 179.064 176.870 -0.071 0.000 1.073 54 L CA 2.221 57.053 54.840 -0.014 0.000 0.753 54 L CB -0.941 41.164 42.059 0.076 0.000 0.890 54 L HN 0.423 nan 8.230 nan 0.000 0.432 55 L N -0.775 120.323 121.223 -0.208 0.000 2.005 55 L HA -0.151 4.180 4.340 -0.015 0.000 0.207 55 L C 2.653 179.294 176.870 -0.382 0.000 1.072 55 L CA 2.545 57.035 54.840 -0.583 0.000 0.744 55 L CB -1.385 40.275 42.059 -0.666 0.000 0.895 55 L HN 0.626 nan 8.230 nan 0.000 0.433 56 T N -4.551 109.849 114.554 -0.257 0.000 2.833 56 T HA -0.171 4.169 4.350 -0.015 0.000 0.269 56 T C 1.727 176.321 174.700 -0.175 0.000 1.054 56 T CA 1.811 63.789 62.100 -0.204 0.000 1.135 56 T CB -1.182 67.576 68.868 -0.183 0.000 0.869 56 T HN 0.415 nan 8.240 nan 0.000 0.466 57 T N 1.285 115.747 114.554 -0.154 0.000 2.737 57 T HA 0.048 4.389 4.350 -0.015 0.000 0.265 57 T C 1.334 176.091 174.700 0.095 0.000 1.038 57 T CA 1.183 63.242 62.100 -0.068 0.000 1.144 57 T CB -0.674 68.183 68.868 -0.019 0.000 0.866 57 T HN 0.433 nan 8.240 nan 0.000 0.434 58 F N 1.917 121.835 119.950 -0.054 0.000 2.126 58 F HA -0.090 4.427 4.527 -0.015 0.000 0.299 58 F C 1.900 177.657 175.800 -0.071 0.000 1.096 58 F CA 1.195 59.177 58.000 -0.030 0.000 1.255 58 F CB -0.469 38.390 39.000 -0.235 0.000 0.997 58 F HN 0.039 nan 8.300 nan 0.000 0.479 59 L N -0.035 121.150 121.223 -0.064 0.000 2.131 59 L HA -0.222 4.109 4.340 -0.015 0.000 0.210 59 L C 2.457 179.207 176.870 -0.200 0.000 1.092 59 L CA 1.818 56.579 54.840 -0.132 0.000 0.759 59 L CB -0.803 41.184 42.059 -0.120 0.000 0.903 59 L HN 0.252 nan 8.230 nan 0.000 0.435 60 E N 0.029 120.093 120.200 -0.227 0.000 2.106 60 E HA -0.199 4.142 4.350 -0.015 0.000 0.192 60 E C 2.108 178.464 176.600 -0.406 0.000 0.984 60 E CA 1.179 57.386 56.400 -0.322 0.000 0.806 60 E CB 0.006 29.462 29.700 -0.406 0.000 0.750 60 E HN 0.357 nan 8.360 nan 0.000 0.458 61 F N 1.253 121.039 119.950 -0.274 0.000 2.259 61 F HA -0.068 4.450 4.527 -0.016 0.000 0.298 61 F C 2.250 177.839 175.800 -0.352 0.000 1.088 61 F CA 1.394 59.217 58.000 -0.295 0.000 1.358 61 F CB -0.176 38.653 39.000 -0.284 0.000 1.040 61 F HN 0.028 nan 8.300 nan 0.000 0.505 62 K N -0.112 120.077 120.400 -0.352 0.000 2.097 62 K HA -0.133 4.178 4.320 -0.015 0.000 0.205 62 K C 1.371 177.879 176.600 -0.153 0.000 1.050 62 K CA 1.979 58.069 56.287 -0.329 0.000 0.938 62 K CB -0.627 31.619 32.500 -0.424 0.000 0.718 62 K HN 0.013 nan 8.250 nan 0.000 0.442 63 D N 0.545 120.856 120.400 -0.148 0.000 2.149 63 D HA -0.012 4.619 4.640 -0.015 0.000 0.201 63 D C 0.685 176.929 176.300 -0.094 0.000 0.972 63 D CA 0.684 54.621 54.000 -0.104 0.000 0.835 63 D CB -0.030 40.703 40.800 -0.111 0.000 0.966 63 D HN 0.196 nan 8.370 nan 0.000 0.476 67 I N 1.463 122.025 120.570 -0.013 0.000 2.428 67 I HA 0.213 4.374 4.170 -0.015 0.000 0.289 67 I C -0.040 176.095 176.117 0.030 0.000 1.019 67 I CA -0.653 60.657 61.300 0.015 0.000 1.351 67 I CB 1.306 39.321 38.000 0.025 0.000 1.412 67 I HN 0.049 nan 8.210 nan 0.000 0.513 68 N N 7.138 125.864 118.700 0.043 0.000 2.500 68 N HA 0.165 4.896 4.740 -0.015 0.000 0.236 68 N C -1.113 174.449 175.510 0.085 0.000 1.022 68 N CA -0.604 52.475 53.050 0.049 0.000 0.935 68 N CB 0.905 39.411 38.487 0.032 0.000 1.147 68 N HN 0.354 nan 8.380 nan 0.000 0.512 69 L N 4.491 125.782 121.223 0.114 0.000 2.319 69 L HA 0.257 4.588 4.340 -0.015 0.000 0.280 69 L C 1.209 178.155 176.870 0.125 0.000 1.099 69 L CA 0.344 55.287 54.840 0.170 0.000 0.828 69 L CB 0.783 42.989 42.059 0.246 0.000 1.150 69 L HN 0.415 nan 8.230 nan 0.000 0.442 70 K N 2.201 122.676 120.400 0.124 0.000 2.214 70 K HA 0.226 4.537 4.320 -0.015 0.000 0.201 70 K C 0.055 176.716 176.600 0.102 0.000 1.049 70 K CA 0.758 57.101 56.287 0.093 0.000 0.978 70 K CB 0.311 32.856 32.500 0.076 0.000 0.842 70 K HN 0.751 nan 8.250 nan 0.000 0.474 71 S N -0.714 115.066 115.700 0.133 0.000 2.565 71 S HA 0.459 4.920 4.470 -0.015 0.000 0.269 71 S C -2.075 172.656 174.600 0.219 0.000 1.153 71 S CA -1.031 57.254 58.200 0.143 0.000 0.835 71 S CB 1.960 65.216 63.200 0.093 0.000 1.122 71 S HN 0.323 nan 8.310 nan 0.000 0.462 72 W N 2.655 123.940 121.300 -0.025 0.000 3.326 72 W HA 0.500 5.150 4.660 -0.016 0.000 0.333 72 W C -2.268 174.217 176.519 -0.058 0.000 1.108 72 W CA -0.383 56.919 57.345 -0.071 0.000 1.245 72 W CB 1.490 30.887 29.460 -0.105 0.000 1.331 72 W HN 0.888 nan 8.180 nan 0.000 0.464 73 N N 3.524 122.189 118.700 -0.059 0.000 2.249 73 N HA 0.450 5.181 4.740 -0.015 0.000 0.296 73 N C -1.184 174.220 175.510 -0.177 0.000 1.051 73 N CA -0.170 52.873 53.050 -0.012 0.000 0.815 73 N CB 2.584 41.067 38.487 -0.007 0.000 1.487 73 N HN 0.332 nan 8.380 nan 0.000 0.475 74 S N 0.255 115.941 115.700 -0.024 0.000 2.541 74 S HA 0.395 4.855 4.470 -0.015 0.000 0.280 74 S C -1.264 173.375 174.600 0.065 0.000 1.112 74 S CA -0.738 57.431 58.200 -0.052 0.000 0.925 74 S CB 2.194 65.385 63.200 -0.016 0.000 1.067 74 S HN 0.649 nan 8.310 nan 0.000 0.479 75 H N 0.960 120.021 119.070 -0.015 0.000 2.466 75 H HA 0.722 5.269 4.556 -0.015 0.000 0.338 75 H C -1.201 174.135 175.328 0.014 0.000 1.091 75 H CA -0.482 55.573 56.048 0.012 0.000 1.207 75 H CB 1.409 31.187 29.762 0.026 0.000 1.466 75 H HN 0.615 nan 8.280 nan 0.000 0.493 76 V N 5.087 124.672 119.914 -0.548 0.000 2.495 76 V HA 0.382 4.493 4.120 -0.015 0.000 0.298 76 V C -0.350 175.514 176.094 -0.383 0.000 1.031 76 V CA -0.734 61.368 62.300 -0.331 0.000 0.871 76 V CB 1.769 33.465 31.823 -0.211 0.000 0.988 76 V HN 0.944 nan 8.190 nan 0.000 0.432 77 T N 3.872 118.318 114.554 -0.180 0.000 2.815 77 T HA 0.714 5.055 4.350 -0.015 0.000 0.289 77 T C -0.122 174.569 174.700 -0.014 0.000 1.000 77 T CA -0.315 61.740 62.100 -0.075 0.000 0.958 77 T CB 1.503 70.373 68.868 0.003 0.000 0.944 77 T HN 0.912 nan 8.240 nan 0.000 0.442 78 A N 3.381 126.218 122.820 0.028 0.000 2.304 78 A HA 0.717 5.028 4.320 -0.015 0.000 0.323 78 A C -0.262 177.415 177.584 0.156 0.000 1.195 78 A CA -0.811 51.300 52.037 0.123 0.000 0.826 78 A CB 0.739 19.852 19.000 0.187 0.000 1.184 78 A HN 0.802 nan 8.150 nan 0.000 0.496 79 E N 1.438 121.750 120.200 0.185 0.000 2.165 79 E HA 0.450 4.791 4.350 -0.015 0.000 0.266 79 E C -1.445 175.232 176.600 0.128 0.000 0.889 79 E CA -0.501 55.965 56.400 0.109 0.000 0.756 79 E CB 2.196 31.941 29.700 0.075 0.000 1.131 79 E HN 0.555 nan 8.360 nan 0.000 0.411 80 L N 2.495 123.724 121.223 0.009 0.000 2.322 80 L HA 0.784 5.115 4.340 -0.015 0.000 0.279 80 L C -0.022 176.802 176.870 -0.076 0.000 1.036 80 L CA 0.066 54.870 54.840 -0.061 0.000 0.807 80 L CB 1.472 43.411 42.059 -0.201 0.000 1.226 80 L HN 0.627 nan 8.230 nan 0.000 0.433 81 G N 2.883 111.696 108.800 0.021 0.000 2.645 81 G HA2 0.494 4.445 3.960 -0.015 0.000 0.292 81 G HA3 0.494 4.445 3.960 -0.015 0.000 0.292 81 G C -3.198 171.939 174.900 0.395 0.000 1.415 81 G CA -1.143 43.950 45.100 -0.011 0.000 0.785 81 G HN 0.348 nan 8.290 nan 0.000 0.483 82 P HA 0.233 nan 4.420 nan 0.000 0.265 82 P C -0.167 177.275 177.300 0.237 0.000 1.187 82 P CA 0.222 63.446 63.100 0.207 0.000 0.766 82 P CB 1.156 32.918 31.700 0.103 0.000 0.820 83 S N 3.614 119.336 115.700 0.036 0.000 2.525 83 S HA 0.426 4.887 4.470 -0.015 0.000 0.290 83 S C -1.444 173.136 174.600 -0.033 0.000 1.152 83 S CA -1.944 56.262 58.200 0.009 0.000 1.072 83 S CB 0.414 63.600 63.200 -0.023 0.000 1.027 83 S HN 0.277 nan 8.310 nan 0.000 0.500 84 P HA -0.043 nan 4.420 nan 0.000 0.228 84 P C 0.200 177.475 177.300 -0.041 0.000 1.151 84 P CA 0.935 64.017 63.100 -0.029 0.000 0.770 84 P CB 0.036 31.722 31.700 -0.024 0.000 0.786 85 E N 0.136 120.306 120.200 -0.049 0.000 2.437 85 E HA 0.084 4.424 4.350 -0.015 0.000 0.189 85 E C -0.178 176.377 176.600 -0.075 0.000 1.054 85 E CA -0.178 56.191 56.400 -0.052 0.000 0.874 85 E CB -0.109 29.566 29.700 -0.043 0.000 1.011 85 E HN 0.249 nan 8.360 nan 0.000 0.474 86 K N -1.270 119.070 120.400 -0.101 0.000 2.217 86 K HA -0.170 4.141 4.320 -0.015 0.000 0.777 86 K C 0.499 176.963 176.600 -0.227 0.000 2.546 86 K CA 0.125 56.319 56.287 -0.155 0.000 1.648 86 K CB -1.158 31.270 32.500 -0.120 0.000 2.776 86 K HN 0.403 nan 8.250 nan 0.000 0.158 87 G N -0.095 108.477 108.800 -0.380 0.000 2.552 87 G HA2 -0.235 3.716 3.960 -0.015 0.000 0.265 87 G HA3 -0.235 3.716 3.960 -0.015 0.000 0.265 87 G C -0.664 173.745 174.900 -0.819 0.000 1.234 87 G CA 0.394 45.150 45.100 -0.572 0.000 0.944 87 G HN 0.650 nan 8.290 nan 0.000 0.568 88 F N 0.727 120.664 119.950 -0.022 0.000 2.620 88 F HA 0.794 5.313 4.527 -0.012 0.000 0.320 88 F C 0.508 176.301 175.800 -0.011 0.000 1.069 88 F CA -0.192 57.811 58.000 0.006 0.000 0.953 88 F CB 2.557 41.559 39.000 0.003 0.000 1.322 88 F HN 0.862 nan 8.300 nan 0.000 0.479 89 K N -0.068 120.471 120.400 0.231 0.000 2.536 89 K HA 0.593 4.904 4.320 -0.015 0.000 0.269 89 K C -1.835 174.863 176.600 0.165 0.000 0.965 89 K CA -0.810 55.568 56.287 0.152 0.000 0.860 89 K CB 1.632 34.205 32.500 0.121 0.000 1.423 89 K HN 0.373 nan 8.250 nan 0.000 0.438 90 F N 2.711 122.804 119.950 0.238 0.000 2.541 90 F HA 0.107 4.625 4.527 -0.015 0.000 0.378 90 F C 1.775 177.724 175.800 0.249 0.000 1.068 90 F CA 0.311 58.467 58.000 0.259 0.000 1.199 90 F CB 0.348 39.513 39.000 0.276 0.000 1.091 90 F HN 0.569 nan 8.300 nan 0.000 0.555 91 H N 2.881 122.095 119.070 0.239 0.000 2.370 91 H HA 0.246 4.793 4.556 -0.016 0.000 0.304 91 H C 0.354 175.775 175.328 0.155 0.000 1.055 91 H CA 0.649 56.795 56.048 0.163 0.000 1.373 91 H CB 0.547 30.375 29.762 0.111 0.000 1.423 91 H HN 0.413 nan 8.280 nan 0.000 0.533 92 R N 0.367 121.046 120.500 0.298 0.000 2.626 92 R HA 0.473 4.804 4.340 -0.015 0.000 0.274 92 R C -1.453 174.936 176.300 0.148 0.000 1.031 92 R CA -0.476 55.731 56.100 0.179 0.000 0.898 92 R CB 2.553 32.934 30.300 0.135 0.000 1.222 92 R HN -0.015 nan 8.270 nan 0.000 0.455 93 I N 1.182 121.795 120.570 0.071 0.000 2.466 93 I HA 0.295 4.456 4.170 -0.015 0.000 0.289 93 I C -0.494 175.619 176.117 -0.006 0.000 1.026 93 I CA -0.844 60.457 61.300 0.002 0.000 1.078 93 I CB 2.109 40.043 38.000 -0.110 0.000 1.249 93 I HN 0.190 nan 8.210 nan 0.000 0.429 94 K N 7.204 127.599 120.400 -0.009 0.000 2.221 94 K HA 0.744 5.055 4.320 -0.015 0.000 0.258 94 K C -1.097 175.494 176.600 -0.015 0.000 0.944 94 K CA -0.350 55.937 56.287 0.001 0.000 0.823 94 K CB 1.664 34.176 32.500 0.020 0.000 1.113 94 K HN 0.582 nan 8.250 nan 0.000 0.431 95 I N 3.639 124.210 120.570 0.001 0.000 2.439 95 I HA 0.301 4.462 4.170 -0.015 0.000 0.285 95 I C -0.727 175.405 176.117 0.025 0.000 1.021 95 I CA -0.916 60.380 61.300 -0.005 0.000 1.091 95 I CB 1.696 39.687 38.000 -0.016 0.000 1.242 95 I HN 0.749 nan 8.210 nan 0.000 0.439 96 H N 5.998 125.036 119.070 -0.054 0.000 2.541 96 H HA 0.578 5.125 4.556 -0.015 0.000 0.316 96 H C -1.267 173.969 175.328 -0.154 0.000 1.043 96 H CA -0.385 55.612 56.048 -0.084 0.000 1.232 96 H CB 1.242 30.977 29.762 -0.045 0.000 1.406 96 H HN 0.271 nan 8.280 nan 0.000 0.469 97 V N 6.159 125.649 119.914 -0.707 0.000 2.427 97 V HA 0.280 4.391 4.120 -0.015 0.000 0.286 97 V C -0.147 175.471 176.094 -0.793 0.000 1.034 97 V CA -0.872 60.942 62.300 -0.810 0.000 0.893 97 V CB 1.349 32.488 31.823 -1.140 0.000 0.982 97 V HN 0.748 nan 8.190 nan 0.000 0.452 98 K N 5.608 125.658 120.400 -0.584 0.000 2.281 98 K HA 0.611 4.922 4.320 -0.015 0.000 0.272 98 K C -1.004 175.379 176.600 -0.362 0.000 1.048 98 K CA -0.244 55.821 56.287 -0.369 0.000 0.898 98 K CB 1.412 33.807 32.500 -0.175 0.000 1.128 98 K HN 0.555 nan 8.250 nan 0.000 0.460 99 I N 1.781 122.175 120.570 -0.294 0.000 2.354 99 I HA 0.257 4.418 4.170 -0.015 0.000 0.292 99 I C 0.519 176.699 176.117 0.106 0.000 0.989 99 I CA -0.760 60.444 61.300 -0.161 0.000 1.188 99 I CB 1.894 39.748 38.000 -0.242 0.000 1.342 99 I HN 0.616 nan 8.210 nan 0.000 0.457 100 G N 6.332 115.203 108.800 0.118 0.000 2.347 100 G HA2 0.595 4.546 3.960 -0.015 0.000 0.314 100 G HA3 0.595 4.546 3.960 -0.015 0.000 0.314 100 G C -0.553 174.437 174.900 0.150 0.000 1.126 100 G CA -0.323 44.861 45.100 0.140 0.000 0.929 100 G HN 0.489 nan 8.290 nan 0.000 0.441 101 V N -0.044 119.947 119.914 0.128 0.000 3.078 101 V HA 0.561 4.672 4.120 -0.015 0.000 0.311 101 V C -0.293 175.798 176.094 -0.003 0.000 1.138 101 V CA -1.906 60.443 62.300 0.081 0.000 1.007 101 V CB 1.791 33.674 31.823 0.100 0.000 1.045 101 V HN 0.474 nan 8.190 nan 0.000 0.432 102 N N 2.293 120.993 118.700 0.000 0.000 2.356 102 N HA 0.005 4.736 4.740 -0.015 0.000 0.252 102 N C 0.865 176.327 175.510 -0.080 0.000 1.241 102 N CA 0.468 53.502 53.050 -0.028 0.000 0.861 102 N CB 0.303 38.784 38.487 -0.010 0.000 1.075 102 N HN 0.831 nan 8.380 nan 0.000 0.461 103 D N 1.229 121.574 120.400 -0.092 0.000 2.158 103 D HA -0.219 4.412 4.640 -0.015 0.000 0.197 103 D C 1.450 177.686 176.300 -0.106 0.000 0.995 103 D CA 1.102 55.024 54.000 -0.130 0.000 0.846 103 D CB 0.197 40.942 40.800 -0.091 0.000 0.941 103 D HN 0.752 nan 8.370 nan 0.000 0.456 104 E N 0.794 120.957 120.200 -0.062 0.000 2.338 104 E HA -0.173 4.168 4.350 -0.015 0.000 0.197 104 E C 0.698 177.278 176.600 -0.034 0.000 1.007 104 E CA 0.912 57.288 56.400 -0.040 0.000 0.849 104 E CB 0.014 29.701 29.700 -0.023 0.000 0.774 104 E HN 0.137 nan 8.360 nan 0.000 0.506 105 D N 0.939 121.315 120.400 -0.041 0.000 2.350 105 D HA 0.046 4.677 4.640 -0.015 0.000 0.213 105 D C 1.345 177.638 176.300 -0.012 0.000 1.031 105 D CA 0.210 54.203 54.000 -0.011 0.000 0.861 105 D CB 0.214 41.024 40.800 0.017 0.000 0.926 105 D HN 0.235 nan 8.370 nan 0.000 0.520 106 K N 0.972 121.310 120.400 -0.104 0.000 2.097 106 K HA -0.145 4.165 4.320 -0.015 0.000 0.206 106 K C 1.938 178.573 176.600 0.058 0.000 1.049 106 K CA 1.007 57.201 56.287 -0.155 0.000 0.933 106 K CB 0.003 32.209 32.500 -0.490 0.000 0.717 106 K HN 0.323 nan 8.250 nan 0.000 0.442 107 E N 1.320 121.540 120.200 0.033 0.000 2.333 107 E HA -0.185 4.156 4.350 -0.015 0.000 0.198 107 E C 1.185 177.837 176.600 0.087 0.000 1.007 107 E CA 1.081 57.523 56.400 0.070 0.000 0.845 107 E CB -0.028 29.696 29.700 0.040 0.000 0.766 107 E HN 0.208 nan 8.360 nan 0.000 0.507 108 K N 0.099 120.548 120.400 0.081 0.000 2.400 108 K HA 0.086 4.397 4.320 -0.015 0.000 0.194 108 K C 1.722 178.387 176.600 0.109 0.000 1.033 108 K CA 0.053 56.386 56.287 0.077 0.000 1.021 108 K CB 0.294 32.826 32.500 0.053 0.000 0.808 108 K HN 0.176 nan 8.250 nan 0.000 0.505 109 I N 1.443 122.115 120.570 0.170 0.000 2.353 109 I HA -0.088 4.073 4.170 -0.015 0.000 0.248 109 I C -0.885 175.304 176.117 0.121 0.000 1.119 109 I CA 0.602 62.013 61.300 0.186 0.000 1.417 109 I CB -1.885 36.283 38.000 0.279 0.000 1.078 109 I HN -0.049 nan 8.210 nan 0.000 0.421 110 P HA -0.176 nan 4.420 nan 0.000 0.216 110 P C 1.879 179.238 177.300 0.098 0.000 1.153 110 P CA 1.547 64.752 63.100 0.176 0.000 0.858 110 P CB -0.105 31.701 31.700 0.176 0.000 0.789 111 R N -0.076 120.464 120.500 0.067 0.000 2.066 111 R HA 0.012 4.343 4.340 -0.015 0.000 0.232 111 R C 1.135 177.415 176.300 -0.034 0.000 1.131 111 R CA 1.049 57.157 56.100 0.014 0.000 0.955 111 R CB -0.909 29.396 30.300 0.008 0.000 0.851 111 R HN 0.072 nan 8.270 nan 0.000 0.432 115 L N 1.778 122.898 121.223 -0.172 0.000 2.017 115 L HA -0.036 4.295 4.340 -0.015 0.000 0.208 115 L C 2.625 179.375 176.870 -0.201 0.000 1.073 115 L CA 1.830 56.452 54.840 -0.364 0.000 0.745 115 L CB -0.537 40.875 42.059 -1.079 0.000 0.894 115 L HN 0.353 nan 8.230 nan 0.000 0.432 116 A N -0.336 122.434 122.820 -0.085 0.000 1.883 116 A HA -0.285 4.026 4.320 -0.015 0.000 0.217 116 A C 2.277 179.943 177.584 0.137 0.000 1.186 116 A CA 2.092 54.234 52.037 0.176 0.000 0.624 116 A CB -0.552 18.651 19.000 0.338 0.000 0.822 116 A HN 0.481 nan 8.150 nan 0.000 0.444 117 E N -0.485 119.766 120.200 0.085 0.000 2.107 117 E HA -0.190 4.151 4.350 -0.015 0.000 0.191 117 E C 2.092 178.700 176.600 0.013 0.000 0.982 117 E CA 1.249 57.680 56.400 0.053 0.000 0.809 117 E CB -0.097 29.630 29.700 0.046 0.000 0.756 117 E HN 0.638 nan 8.360 nan 0.000 0.459 118 K N -0.507 119.871 120.400 -0.037 0.000 2.057 118 K HA -0.173 4.138 4.320 -0.015 0.000 0.207 118 K C 1.465 177.938 176.600 -0.211 0.000 1.049 118 K CA 1.427 57.614 56.287 -0.167 0.000 0.931 118 K CB -0.078 32.236 32.500 -0.310 0.000 0.714 118 K HN 0.169 nan 8.250 nan 0.000 0.440 119 Y N 0.160 120.515 120.300 0.093 0.000 2.500 119 Y HA 0.097 4.638 4.550 -0.015 0.000 0.270 119 Y C 0.875 176.843 175.900 0.114 0.000 1.134 119 Y CA -0.404 57.801 58.100 0.175 0.000 1.293 119 Y CB -0.041 38.610 38.460 0.318 0.000 1.063 119 Y HN 0.116 nan 8.280 nan 0.000 0.534 120 C N 2.212 121.583 119.300 0.118 0.000 2.517 120 C HA -0.113 4.338 4.460 -0.015 0.000 0.403 120 C C 1.737 176.750 174.990 0.038 0.000 1.467 120 C CA -0.552 58.427 59.018 -0.066 0.000 1.542 120 C CB -1.473 26.251 27.740 -0.026 0.000 2.482 120 C HN 0.480 nan 8.230 nan 0.000 0.610 121 F N 4.573 124.568 119.950 0.075 0.000 2.171 121 F HA -0.012 4.505 4.527 -0.016 0.000 0.300 121 F C 1.933 177.759 175.800 0.044 0.000 1.090 121 F CA 1.130 59.163 58.000 0.055 0.000 1.293 121 F CB -0.966 38.055 39.000 0.035 0.000 1.013 121 F HN 0.555 nan 8.300 nan 0.000 0.486 122 I N -0.693 119.978 120.570 0.167 0.000 2.353 122 I HA -0.207 3.954 4.170 -0.015 0.000 0.248 122 I C 2.309 178.494 176.117 0.113 0.000 1.119 122 I CA 0.994 62.377 61.300 0.137 0.000 1.417 122 I CB -0.685 37.382 38.000 0.111 0.000 1.078 122 I HN 0.024 nan 8.210 nan 0.000 0.421 123 S N 0.946 116.689 115.700 0.072 0.000 2.359 123 S HA -0.191 4.270 4.470 -0.015 0.000 0.224 123 S C 2.064 176.705 174.600 0.068 0.000 1.035 123 S CA 1.356 59.590 58.200 0.057 0.000 1.018 123 S CB -0.354 62.866 63.200 0.033 0.000 0.876 123 S HN 0.390 nan 8.310 nan 0.000 0.448 124 R N 1.257 121.810 120.500 0.087 0.000 2.105 124 R HA -0.032 4.299 4.340 -0.015 0.000 0.239 124 R C 2.544 178.890 176.300 0.075 0.000 1.135 124 R CA 1.278 57.426 56.100 0.080 0.000 0.967 124 R CB -0.527 29.842 30.300 0.114 0.000 0.861 124 R HN 0.433 nan 8.270 nan 0.000 0.442 125 A N 1.362 124.239 122.820 0.095 0.000 2.019 125 A HA -0.104 4.206 4.320 -0.015 0.000 0.219 125 A C 2.006 179.627 177.584 0.061 0.000 1.164 125 A CA 1.301 53.383 52.037 0.075 0.000 0.644 125 A CB -0.502 18.549 19.000 0.085 0.000 0.805 125 A HN 0.516 nan 8.150 nan 0.000 0.449 126 I N -3.770 116.847 120.570 0.079 0.000 4.018 126 I HA 0.277 4.437 4.170 -0.015 0.000 0.337 126 I C 0.761 176.916 176.117 0.063 0.000 1.327 126 I CA -0.551 60.798 61.300 0.081 0.000 1.100 126 I CB -0.084 38.001 38.000 0.141 0.000 1.025 126 I HN 0.136 nan 8.210 nan 0.000 0.396 127 R N 2.928 123.457 120.500 0.049 0.000 2.566 127 R HA -0.111 4.220 4.340 -0.015 0.000 0.273 127 R C 0.223 176.541 176.300 0.030 0.000 0.981 127 R CA 1.197 57.318 56.100 0.034 0.000 1.091 127 R CB 0.122 30.437 30.300 0.025 0.000 0.924 127 R HN 0.545 nan 8.270 nan 0.000 0.411 128 N N 1.768 120.483 118.700 0.026 0.000 2.967 128 N HA -0.230 4.501 4.740 -0.015 0.000 0.218 128 N C -0.304 175.219 175.510 0.022 0.000 0.870 128 N CA 1.773 54.835 53.050 0.019 0.000 1.030 128 N CB -0.967 37.528 38.487 0.013 0.000 1.027 128 N HN 0.716 nan 8.380 nan 0.000 0.603 129 N N 0.070 118.791 118.700 0.036 0.000 2.397 129 N HA 0.173 4.903 4.740 -0.015 0.000 0.190 129 N C 0.092 175.643 175.510 0.068 0.000 1.099 129 N CA 0.538 53.614 53.050 0.043 0.000 0.876 129 N CB 1.357 39.874 38.487 0.050 0.000 1.143 129 N HN 0.055 nan 8.380 nan 0.000 0.468 130 V N 1.189 121.155 119.914 0.087 0.000 2.760 130 V HA 0.221 4.332 4.120 -0.015 0.000 0.309 130 V C -0.263 175.881 176.094 0.084 0.000 1.077 130 V CA -1.120 61.253 62.300 0.121 0.000 0.910 130 V CB 3.005 34.931 31.823 0.172 0.000 1.008 130 V HN 0.026 nan 8.190 nan 0.000 0.424 131 E N 2.973 123.223 120.200 0.084 0.000 2.316 131 E HA 0.279 4.620 4.350 -0.015 0.000 0.275 131 E C -0.477 176.157 176.600 0.056 0.000 1.029 131 E CA -0.189 56.249 56.400 0.063 0.000 0.871 131 E CB 0.906 30.645 29.700 0.065 0.000 1.022 131 E HN 0.759 nan 8.360 nan 0.000 0.418 132 E N 5.111 125.333 120.200 0.037 0.000 2.155 132 E HA 0.319 4.659 4.350 -0.015 0.000 0.264 132 E C -1.188 175.425 176.600 0.021 0.000 0.886 132 E CA -0.598 55.815 56.400 0.021 0.000 0.752 132 E CB 0.866 30.576 29.700 0.015 0.000 1.133 132 E HN 0.508 nan 8.360 nan 0.000 0.414 133 I N 5.153 125.734 120.570 0.018 0.000 2.420 133 I HA 0.262 4.423 4.170 -0.015 0.000 0.282 133 I C -0.939 175.190 176.117 0.020 0.000 1.019 133 I CA -0.874 60.437 61.300 0.020 0.000 1.130 133 I CB 1.680 39.693 38.000 0.021 0.000 1.262 133 I HN 0.268 nan 8.210 nan 0.000 0.454 134 V N 5.916 125.845 119.914 0.024 0.000 2.398 134 V HA 0.524 4.635 4.120 -0.015 0.000 0.286 134 V C -0.392 175.723 176.094 0.035 0.000 1.026 134 V CA -0.365 61.953 62.300 0.028 0.000 0.868 134 V CB 1.621 33.468 31.823 0.040 0.000 0.982 134 V HN 0.806 nan 8.190 nan 0.000 0.443 135 D N 3.757 124.171 120.400 0.023 0.000 2.626 135 D HA 0.555 5.185 4.640 -0.015 0.000 0.278 135 D C -1.273 174.949 176.300 -0.130 0.000 1.211 135 D CA -0.554 53.436 54.000 -0.017 0.000 0.903 135 D CB 2.500 43.284 40.800 -0.027 0.000 1.408 135 D HN 0.485 nan 8.370 nan 0.000 0.454 136 Y N -2.496 117.593 120.300 -0.352 0.000 2.638 136 Y HA 0.645 5.185 4.550 -0.016 0.000 0.335 136 Y C -1.453 174.138 175.900 -0.514 0.000 1.155 136 Y CA -1.069 56.658 58.100 -0.621 0.000 1.046 136 Y CB 1.370 39.449 38.460 -0.635 0.000 1.303 136 Y HN 0.629 nan 8.280 nan 0.000 0.460 137 E N 1.327 121.271 120.200 -0.427 0.000 2.367 137 E HA 0.571 4.911 4.350 -0.015 0.000 0.273 137 E C -1.977 174.429 176.600 -0.324 0.000 0.903 137 E CA -0.952 55.245 56.400 -0.337 0.000 0.764 137 E CB 2.322 31.962 29.700 -0.100 0.000 1.252 137 E HN 0.410 nan 8.360 nan 0.000 0.446 138 F N 0.948 120.919 119.950 0.035 0.000 2.384 138 F HA 0.440 4.958 4.527 -0.015 0.000 0.338 138 F C 0.606 176.405 175.800 -0.002 0.000 1.103 138 F CA -0.432 57.581 58.000 0.021 0.000 1.157 138 F CB 1.606 40.632 39.000 0.044 0.000 1.167 138 F HN 0.461 nan 8.300 nan 0.000 0.529 139 V N 0.000 120.036 119.914 0.203 0.000 2.409 139 V HA 0.000 4.111 4.120 -0.015 0.000 0.244 139 V CA 0.000 62.363 62.300 0.105 0.000 1.235 139 V CB 0.000 31.852 31.823 0.049 0.000 1.184 139 V HN 0.000 nan 8.190 nan 0.000 0.556