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 2aal_1_A DATA FIRST_RESID 1 DATA SEQUENCE PLLKFDLFYG RTDAQIKSLL DAAHGAMVDA FGVPANDRYQ TVSQHRPGEM DATA SEQUENCE VLEDTGLGYG RSSAVVLLTV ISRPRSEEQK VCFYKLLTGA LERDCGISPD DATA SEQUENCE DVIVALVENS DADWSFGRGR AEFLTGDLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.495 177.300 0.326 0.000 1.155 1 P CA 0.000 63.179 63.100 0.132 0.000 0.800 1 P CB 0.000 31.831 31.700 0.218 0.000 0.726 2 L N 0.718 122.230 121.223 0.483 0.000 2.313 2 L HA 0.605 4.924 4.340 -0.036 0.000 0.283 2 L C -1.411 175.613 176.870 0.256 0.000 1.013 2 L CA -0.504 54.592 54.840 0.428 0.000 0.816 2 L CB 1.029 43.360 42.059 0.454 0.000 1.236 2 L HN 0.257 nan 8.230 nan 0.000 0.419 3 L N 5.641 126.990 121.223 0.211 0.000 2.298 3 L HA 0.506 4.825 4.340 -0.036 0.000 0.284 3 L C -0.298 176.566 176.870 -0.010 0.000 1.013 3 L CA -0.172 54.693 54.840 0.041 0.000 0.824 3 L CB 1.360 43.449 42.059 0.049 0.000 1.221 3 L HN 0.515 nan 8.230 nan 0.000 0.418 4 K N 4.277 124.606 120.400 -0.120 0.000 2.293 4 K HA 0.534 4.832 4.320 -0.036 0.000 0.267 4 K C -1.145 175.341 176.600 -0.190 0.000 1.010 4 K CA -0.357 55.901 56.287 -0.048 0.000 0.875 4 K CB 1.216 33.722 32.500 0.010 0.000 1.106 4 K HN 0.168 nan 8.250 nan 0.000 0.450 5 F N 1.618 121.603 119.950 0.059 0.000 2.420 5 F HA 0.216 4.723 4.527 -0.035 0.000 0.342 5 F C 0.522 176.335 175.800 0.022 0.000 1.113 5 F CA -0.523 57.500 58.000 0.039 0.000 1.059 5 F CB 1.288 40.306 39.000 0.030 0.000 1.128 5 F HN 0.346 nan 8.300 nan 0.000 0.475 6 D N 5.423 125.920 120.400 0.162 0.000 2.381 6 D HA 0.454 5.072 4.640 -0.036 0.000 0.235 6 D C -0.680 175.650 176.300 0.050 0.000 1.068 6 D CA -0.151 53.930 54.000 0.136 0.000 0.832 6 D CB 1.942 42.783 40.800 0.069 0.000 1.101 6 D HN 0.467 nan 8.370 nan 0.000 0.515 7 L N -1.319 119.927 121.223 0.039 0.000 2.327 7 L HA 0.667 4.985 4.340 -0.036 0.000 0.258 7 L C -0.885 175.921 176.870 -0.107 0.000 1.024 7 L CA -1.026 53.777 54.840 -0.062 0.000 0.825 7 L CB 1.298 43.356 42.059 -0.002 0.000 1.386 7 L HN -0.045 nan 8.230 nan 0.000 0.417 8 F N 0.334 120.329 119.950 0.075 0.000 2.418 8 F HA 0.391 4.898 4.527 -0.033 0.000 0.341 8 F C 0.310 176.125 175.800 0.025 0.000 1.120 8 F CA 0.163 58.212 58.000 0.082 0.000 1.232 8 F CB 0.207 39.267 39.000 0.100 0.000 1.175 8 F HN 0.303 nan 8.300 nan 0.000 0.569 9 Y N 0.510 120.978 120.300 0.279 0.000 2.652 9 Y HA 0.333 4.861 4.550 -0.036 0.000 0.344 9 Y C 1.254 177.230 175.900 0.127 0.000 1.254 9 Y CA 1.309 59.498 58.100 0.147 0.000 1.480 9 Y CB 0.427 38.954 38.460 0.112 0.000 1.345 9 Y HN 0.725 nan 8.280 nan 0.000 0.617 10 G N 1.444 110.416 108.800 0.287 0.000 2.672 10 G HA2 -0.132 3.806 3.960 -0.036 0.000 0.197 10 G HA3 -0.132 3.806 3.960 -0.036 0.000 0.197 10 G C 0.012 174.978 174.900 0.111 0.000 0.995 10 G CA -0.791 44.410 45.100 0.168 0.000 0.754 10 G HN 0.485 nan 8.290 nan 0.000 0.505 11 R N 1.001 121.560 120.500 0.098 0.000 2.490 11 R HA 0.578 4.896 4.340 -0.036 0.000 0.278 11 R C 0.548 176.878 176.300 0.050 0.000 1.069 11 R CA 0.293 56.426 56.100 0.054 0.000 1.080 11 R CB 0.972 31.286 30.300 0.023 0.000 1.030 11 R HN 0.122 nan 8.270 nan 0.000 0.491 12 T N -0.182 114.390 114.554 0.031 0.000 2.754 12 T HA -0.014 4.314 4.350 -0.036 0.000 0.286 12 T C 0.816 175.524 174.700 0.013 0.000 0.997 12 T CA -0.575 61.540 62.100 0.025 0.000 0.982 12 T CB 0.569 69.446 68.868 0.016 0.000 1.027 12 T HN 0.463 nan 8.240 nan 0.000 0.529 13 D N 1.149 121.556 120.400 0.011 0.000 2.144 13 D HA -0.009 4.609 4.640 -0.036 0.000 0.199 13 D C 2.128 178.421 176.300 -0.012 0.000 0.984 13 D CA 1.495 55.495 54.000 0.000 0.000 0.834 13 D CB -0.543 40.259 40.800 0.003 0.000 0.955 13 D HN 0.596 nan 8.370 nan 0.000 0.465 14 A N 0.489 123.304 122.820 -0.008 0.000 1.930 14 A HA -0.209 4.089 4.320 -0.036 0.000 0.217 14 A C 2.104 179.675 177.584 -0.022 0.000 1.175 14 A CA 1.332 53.360 52.037 -0.014 0.000 0.627 14 A CB -0.500 18.494 19.000 -0.009 0.000 0.815 14 A HN 0.208 nan 8.150 nan 0.000 0.443 15 Q N -0.575 119.215 119.800 -0.018 0.000 2.123 15 Q HA -0.026 4.293 4.340 -0.036 0.000 0.199 15 Q C 1.992 177.963 176.000 -0.049 0.000 0.966 15 Q CA 1.261 57.050 55.803 -0.024 0.000 0.845 15 Q CB -0.260 28.471 28.738 -0.010 0.000 0.907 15 Q HN 0.733 nan 8.270 nan 0.000 0.439 16 I N 0.991 121.530 120.570 -0.051 0.000 2.163 16 I HA -0.335 3.813 4.170 -0.036 0.000 0.243 16 I C 2.508 178.560 176.117 -0.108 0.000 1.085 16 I CA 1.353 62.600 61.300 -0.088 0.000 1.347 16 I CB -0.296 37.663 38.000 -0.069 0.000 1.044 16 I HN 0.173 nan 8.210 nan 0.000 0.408 17 K N 0.723 121.079 120.400 -0.073 0.000 2.097 17 K HA -0.140 4.158 4.320 -0.036 0.000 0.205 17 K C 2.225 178.783 176.600 -0.070 0.000 1.050 17 K CA 1.591 57.836 56.287 -0.069 0.000 0.938 17 K CB 0.014 32.488 32.500 -0.044 0.000 0.718 17 K HN 0.097 nan 8.250 nan 0.000 0.442 18 S N 1.142 116.806 115.700 -0.060 0.000 2.382 18 S HA -0.128 4.320 4.470 -0.036 0.000 0.228 18 S C 1.707 176.265 174.600 -0.070 0.000 1.027 18 S CA 1.202 59.373 58.200 -0.050 0.000 0.991 18 S CB -0.285 62.893 63.200 -0.036 0.000 0.823 18 S HN 0.377 nan 8.310 nan 0.000 0.469 19 L N 1.756 122.911 121.223 -0.112 0.000 2.017 19 L HA -0.011 4.307 4.340 -0.036 0.000 0.208 19 L C 1.905 178.628 176.870 -0.246 0.000 1.073 19 L CA 1.697 56.433 54.840 -0.173 0.000 0.745 19 L CB -0.571 41.350 42.059 -0.230 0.000 0.894 19 L HN 0.272 nan 8.230 nan 0.000 0.432 20 L N -0.595 120.467 121.223 -0.268 0.000 2.027 20 L HA -0.175 4.143 4.340 -0.036 0.000 0.206 20 L C 2.325 179.180 176.870 -0.025 0.000 1.074 20 L CA 1.261 55.969 54.840 -0.220 0.000 0.745 20 L CB -0.965 40.980 42.059 -0.190 0.000 0.898 20 L HN 0.273 nan 8.230 nan 0.000 0.433 21 D N 0.467 120.856 120.400 -0.018 0.000 2.104 21 D HA -0.190 4.428 4.640 -0.036 0.000 0.194 21 D C 2.219 178.560 176.300 0.068 0.000 0.994 21 D CA 1.614 55.637 54.000 0.039 0.000 0.830 21 D CB -0.137 40.670 40.800 0.010 0.000 0.959 21 D HN 0.320 nan 8.370 nan 0.000 0.452 22 A N 1.056 123.892 122.820 0.027 0.000 1.858 22 A HA -0.074 4.224 4.320 -0.036 0.000 0.216 22 A C 2.341 179.971 177.584 0.077 0.000 1.190 22 A CA 2.582 54.638 52.037 0.031 0.000 0.617 22 A CB -0.946 18.056 19.000 0.003 0.000 0.827 22 A HN 0.245 nan 8.150 nan 0.000 0.443 23 A N -1.416 121.477 122.820 0.122 0.000 1.902 23 A HA -0.239 4.059 4.320 -0.036 0.000 0.217 23 A C 2.132 179.889 177.584 0.288 0.000 1.181 23 A CA 1.802 53.997 52.037 0.262 0.000 0.623 23 A CB -1.074 18.219 19.000 0.489 0.000 0.818 23 A HN 0.776 nan 8.150 nan 0.000 0.443 24 H N -0.487 118.673 119.070 0.151 0.000 2.319 24 H HA -0.155 4.379 4.556 -0.037 0.000 0.299 24 H C 2.312 177.675 175.328 0.059 0.000 1.092 24 H CA 1.651 57.759 56.048 0.099 0.000 1.302 24 H CB -0.292 29.503 29.762 0.054 0.000 1.373 24 H HN 0.455 nan 8.280 nan 0.000 0.497 25 G N -0.027 108.758 108.800 -0.025 0.000 2.422 25 G HA2 -0.245 3.693 3.960 -0.036 0.000 0.218 25 G HA3 -0.245 3.693 3.960 -0.036 0.000 0.218 25 G C 1.895 176.748 174.900 -0.078 0.000 1.146 25 G CA 0.935 45.982 45.100 -0.089 0.000 0.769 25 G HN 0.553 nan 8.290 nan 0.000 0.547 26 A N 0.296 123.118 122.820 0.004 0.000 1.929 26 A HA 0.116 4.415 4.320 -0.036 0.000 0.216 26 A C 2.289 179.916 177.584 0.072 0.000 1.176 26 A CA 1.778 53.836 52.037 0.034 0.000 0.628 26 A CB -0.381 18.636 19.000 0.028 0.000 0.816 26 A HN 0.332 nan 8.150 nan 0.000 0.444 27 M N 0.234 119.872 119.600 0.065 0.000 2.065 27 M HA -0.132 4.326 4.480 -0.036 0.000 0.259 27 M C 2.075 178.151 176.300 -0.374 0.000 1.069 27 M CA 2.054 57.134 55.300 -0.367 0.000 1.110 27 M CB -0.786 31.609 32.600 -0.342 0.000 1.328 27 M HN 0.229 nan 8.290 nan 0.000 0.405 28 V N 1.261 120.999 119.914 -0.295 0.000 2.332 28 V HA -0.299 3.799 4.120 -0.036 0.000 0.248 28 V C 1.964 177.990 176.094 -0.113 0.000 1.055 28 V CA 2.166 64.339 62.300 -0.211 0.000 1.038 28 V CB -1.062 30.588 31.823 -0.288 0.000 0.651 28 V HN 0.414 nan 8.190 nan 0.000 0.450 29 D N 0.411 120.750 120.400 -0.102 0.000 2.117 29 D HA -0.113 4.505 4.640 -0.036 0.000 0.197 29 D C 2.214 178.500 176.300 -0.024 0.000 0.987 29 D CA 1.670 55.641 54.000 -0.049 0.000 0.829 29 D CB -0.356 40.422 40.800 -0.037 0.000 0.961 29 D HN 0.459 nan 8.370 nan 0.000 0.460 30 A N -0.050 122.740 122.820 -0.050 0.000 1.898 30 A HA -0.101 4.197 4.320 -0.036 0.000 0.216 30 A C 1.675 179.365 177.584 0.178 0.000 1.181 30 A CA 0.958 52.997 52.037 0.003 0.000 0.620 30 A CB -0.415 18.524 19.000 -0.101 0.000 0.819 30 A HN 0.133 nan 8.150 nan 0.000 0.442 31 F N -1.471 118.437 119.950 -0.070 0.000 2.678 31 F HA 0.336 4.840 4.527 -0.038 0.000 0.291 31 F C 1.893 177.644 175.800 -0.083 0.000 1.123 31 F CA -0.057 57.882 58.000 -0.101 0.000 1.395 31 F CB -0.580 38.328 39.000 -0.154 0.000 1.121 31 F HN 0.372 nan 8.300 nan 0.000 0.592 32 G N 1.426 110.286 108.800 0.100 0.000 2.160 32 G HA2 -0.180 3.759 3.960 -0.036 0.000 0.244 32 G HA3 -0.180 3.759 3.960 -0.036 0.000 0.244 32 G C 0.114 175.025 174.900 0.020 0.000 1.022 32 G CA 0.278 45.400 45.100 0.037 0.000 0.741 32 G HN 0.447 nan 8.290 nan 0.000 0.508 33 V N -2.923 117.007 119.914 0.026 0.000 2.973 33 V HA 0.885 4.983 4.120 -0.036 0.000 0.314 33 V C -1.444 174.647 176.094 -0.006 0.000 1.066 33 V CA -2.648 59.658 62.300 0.010 0.000 1.021 33 V CB 1.206 33.047 31.823 0.032 0.000 1.076 33 V HN 0.071 nan 8.190 nan 0.000 0.462 34 P HA 0.230 nan 4.420 nan 0.000 0.266 34 P C 0.707 178.014 177.300 0.012 0.000 1.195 34 P CA 0.437 63.533 63.100 -0.007 0.000 0.768 34 P CB 0.752 32.440 31.700 -0.019 0.000 0.838 35 A N 3.423 126.254 122.820 0.018 0.000 2.024 35 A HA -0.223 4.076 4.320 -0.036 0.000 0.220 35 A C 1.431 179.100 177.584 0.141 0.000 1.164 35 A CA 1.901 53.983 52.037 0.076 0.000 0.643 35 A CB -1.209 17.820 19.000 0.049 0.000 0.806 35 A HN 0.724 nan 8.150 nan 0.000 0.451 36 N N -0.218 118.501 118.700 0.031 0.000 2.370 36 N HA 0.033 4.751 4.740 -0.036 0.000 0.198 36 N C -0.130 175.321 175.510 -0.099 0.000 1.156 36 N CA 0.606 53.630 53.050 -0.043 0.000 0.839 36 N CB -0.355 38.094 38.487 -0.063 0.000 0.989 36 N HN 0.321 nan 8.380 nan 0.000 0.468 37 D N 0.838 121.231 120.400 -0.012 0.000 2.713 37 D HA 0.072 4.690 4.640 -0.036 0.000 0.229 37 D C -0.708 175.622 176.300 0.050 0.000 1.136 37 D CA -0.317 53.688 54.000 0.008 0.000 1.010 37 D CB -0.199 40.619 40.800 0.031 0.000 1.084 37 D HN 0.218 nan 8.370 nan 0.000 0.495 38 R N 2.391 122.683 120.500 -0.347 0.000 2.388 38 R HA 0.373 4.691 4.340 -0.036 0.000 0.314 38 R C -1.580 174.309 176.300 -0.685 0.000 0.959 38 R CA -0.661 55.187 56.100 -0.421 0.000 0.851 38 R CB 0.407 30.309 30.300 -0.663 0.000 1.168 38 R HN 0.102 nan 8.270 nan 0.000 0.472 39 Y N 2.814 123.165 120.300 0.085 0.000 2.317 39 Y HA 0.311 4.841 4.550 -0.033 0.000 0.325 39 Y C -0.636 175.366 175.900 0.169 0.000 1.066 39 Y CA -0.646 57.544 58.100 0.151 0.000 1.203 39 Y CB 2.134 40.750 38.460 0.261 0.000 1.127 39 Y HN 0.433 nan 8.280 nan 0.000 0.451 40 Q N 1.667 121.602 119.800 0.225 0.000 2.359 40 Q HA 0.691 5.009 4.340 -0.036 0.000 0.274 40 Q C -0.813 175.320 176.000 0.221 0.000 1.074 40 Q CA -1.079 54.880 55.803 0.259 0.000 0.810 40 Q CB 3.287 32.177 28.738 0.255 0.000 1.342 40 Q HN 0.671 nan 8.270 nan 0.000 0.427 41 T N -2.099 112.607 114.554 0.252 0.000 2.907 41 T HA 0.781 5.110 4.350 -0.036 0.000 0.292 41 T C -0.684 174.168 174.700 0.252 0.000 1.043 41 T CA -0.679 61.537 62.100 0.194 0.000 1.003 41 T CB 1.471 70.419 68.868 0.133 0.000 1.084 41 T HN 0.265 nan 8.240 nan 0.000 0.483 42 V N 1.930 121.929 119.914 0.141 0.000 2.531 42 V HA 0.608 4.707 4.120 -0.036 0.000 0.301 42 V C -0.333 175.767 176.094 0.010 0.000 1.034 42 V CA -0.796 61.567 62.300 0.106 0.000 0.865 42 V CB 2.043 33.872 31.823 0.009 0.000 0.995 42 V HN 1.093 nan 8.190 nan 0.000 0.424 43 S N 4.627 120.318 115.700 -0.015 0.000 2.474 43 S HA 0.502 4.951 4.470 -0.036 0.000 0.321 43 S C -0.490 173.904 174.600 -0.342 0.000 1.080 43 S CA -0.678 57.427 58.200 -0.157 0.000 1.106 43 S CB 1.130 64.268 63.200 -0.104 0.000 0.984 43 S HN 0.751 nan 8.310 nan 0.000 0.464 44 Q N 1.960 121.455 119.800 -0.509 0.000 2.222 44 Q HA 0.472 4.790 4.340 -0.036 0.000 0.252 44 Q C -0.977 174.512 176.000 -0.851 0.000 0.926 44 Q CA -0.548 54.814 55.803 -0.736 0.000 0.899 44 Q CB 1.194 29.236 28.738 -1.160 0.000 1.250 44 Q HN 0.659 nan 8.270 nan 0.000 0.441 45 H N -0.107 118.794 119.070 -0.282 0.000 2.690 45 H HA 0.369 4.902 4.556 -0.039 0.000 0.368 45 H C -0.667 174.948 175.328 0.479 0.000 1.150 45 H CA -0.841 55.265 56.048 0.097 0.000 1.174 45 H CB 1.431 31.171 29.762 -0.035 0.000 1.684 45 H HN 0.365 nan 8.280 nan 0.000 0.538 46 R N 2.245 123.094 120.500 0.582 0.000 2.679 46 R HA 0.206 4.524 4.340 -0.036 0.000 0.269 46 R C -2.408 174.165 176.300 0.455 0.000 1.076 46 R CA -1.708 54.669 56.100 0.461 0.000 1.160 46 R CB -0.160 30.302 30.300 0.270 0.000 1.054 46 R HN 0.384 nan 8.270 nan 0.000 0.507 47 P HA -0.040 nan 4.420 nan 0.000 0.267 47 P C 0.566 177.948 177.300 0.137 0.000 1.200 47 P CA 0.983 64.083 63.100 0.000 0.000 0.772 47 P CB 0.659 32.290 31.700 -0.116 0.000 0.855 48 G N 2.094 110.991 108.800 0.162 0.000 2.308 48 G HA2 -0.271 3.667 3.960 -0.036 0.000 0.221 48 G HA3 -0.271 3.667 3.960 -0.036 0.000 0.221 48 G C 0.933 175.948 174.900 0.191 0.000 1.032 48 G CA -0.053 45.136 45.100 0.147 0.000 0.623 48 G HN 0.552 nan 8.290 nan 0.000 0.506 49 E N 0.157 120.528 120.200 0.285 0.000 2.474 49 E HA 0.352 4.680 4.350 -0.036 0.000 0.194 49 E C 0.784 177.364 176.600 -0.034 0.000 1.041 49 E CA 0.317 56.815 56.400 0.163 0.000 0.874 49 E CB 0.111 29.976 29.700 0.276 0.000 0.914 49 E HN 0.538 nan 8.360 nan 0.000 0.498 50 M N 0.805 120.440 119.600 0.058 0.000 2.457 50 M HA 0.371 4.830 4.480 -0.036 0.000 0.300 50 M C -1.131 175.234 176.300 0.108 0.000 1.141 50 M CA -0.818 54.418 55.300 -0.106 0.000 0.901 50 M CB 3.067 35.388 32.600 -0.465 0.000 1.687 50 M HN -0.325 nan 8.290 nan 0.000 0.449 51 V N 4.506 124.441 119.914 0.035 0.000 2.409 51 V HA 0.532 4.630 4.120 -0.036 0.000 0.290 51 V C -0.838 175.275 176.094 0.032 0.000 1.017 51 V CA -0.448 61.890 62.300 0.062 0.000 0.841 51 V CB 1.708 33.558 31.823 0.045 0.000 1.003 51 V HN 0.715 nan 8.190 nan 0.000 0.426 52 L N 5.182 126.439 121.223 0.055 0.000 2.442 52 L HA 0.529 4.848 4.340 -0.036 0.000 0.261 52 L C 0.395 177.297 176.870 0.053 0.000 1.000 52 L CA -0.170 54.693 54.840 0.038 0.000 0.882 52 L CB 1.676 43.754 42.059 0.031 0.000 1.207 52 L HN 0.607 nan 8.230 nan 0.000 0.443 53 E N 1.499 121.720 120.200 0.036 0.000 4.138 53 E HA 0.187 4.515 4.350 -0.036 0.000 0.369 53 E C -0.268 176.351 176.600 0.032 0.000 0.995 53 E CA -0.217 56.201 56.400 0.031 0.000 2.264 53 E CB 0.710 30.418 29.700 0.012 0.000 1.876 53 E HN 0.638 nan 8.360 nan 0.000 0.697 54 D N -1.825 118.571 120.400 -0.008 0.000 2.567 54 D HA 0.019 4.637 4.640 -0.036 0.000 0.268 54 D C -0.462 175.759 176.300 -0.132 0.000 1.448 54 D CA 0.037 54.004 54.000 -0.055 0.000 0.811 54 D CB -0.079 40.670 40.800 -0.084 0.000 1.192 54 D HN 0.353 nan 8.370 nan 0.000 0.488 55 T N 0.569 115.076 114.554 -0.079 0.000 4.040 55 T HA -0.084 4.244 4.350 -0.036 0.000 0.341 55 T C 1.333 175.967 174.700 -0.111 0.000 0.758 55 T CA 1.617 63.669 62.100 -0.081 0.000 1.893 55 T CB -1.974 66.849 68.868 -0.074 0.000 1.886 55 T HN 1.286 nan 8.240 nan 0.000 0.833 56 G N -0.342 108.389 108.800 -0.115 0.000 2.155 56 G HA2 -0.353 3.586 3.960 -0.036 0.000 0.257 56 G HA3 -0.353 3.586 3.960 -0.036 0.000 0.257 56 G C 0.709 175.503 174.900 -0.177 0.000 0.983 56 G CA 0.466 45.497 45.100 -0.114 0.000 0.676 56 G HN 0.679 nan 8.290 nan 0.000 0.528 57 L N 0.139 121.172 121.223 -0.316 0.000 2.552 57 L HA 0.361 4.679 4.340 -0.036 0.000 0.227 57 L C 2.170 178.779 176.870 -0.435 0.000 1.146 57 L CA 0.912 55.461 54.840 -0.485 0.000 0.858 57 L CB -0.116 41.395 42.059 -0.914 0.000 0.969 57 L HN 1.067 nan 8.230 nan 0.000 0.451 58 G N -1.162 107.471 108.800 -0.278 0.000 2.171 58 G HA2 -0.272 3.666 3.960 -0.036 0.000 0.238 58 G HA3 -0.272 3.666 3.960 -0.036 0.000 0.238 58 G C -0.277 174.675 174.900 0.086 0.000 1.039 58 G CA -0.551 44.500 45.100 -0.081 0.000 0.759 58 G HN 0.110 nan 8.290 nan 0.000 0.501 59 Y N 0.048 120.348 120.300 -0.000 0.000 2.304 59 Y HA 0.560 5.087 4.550 -0.037 0.000 0.328 59 Y C 1.115 177.019 175.900 0.006 0.000 1.123 59 Y CA -1.275 56.825 58.100 0.001 0.000 1.218 59 Y CB 1.521 39.980 38.460 -0.002 0.000 1.207 59 Y HN 0.305 nan 8.280 nan 0.000 0.495 60 G N 5.177 114.077 108.800 0.167 0.000 2.741 60 G HA2 0.369 4.307 3.960 -0.036 0.000 0.336 60 G HA3 0.369 4.307 3.960 -0.036 0.000 0.336 60 G C 0.031 174.977 174.900 0.076 0.000 1.022 60 G CA -0.817 44.339 45.100 0.093 0.000 1.193 60 G HN 0.387 nan 8.290 nan 0.000 0.455 61 R N 0.954 121.504 120.500 0.085 0.000 2.528 61 R HA 0.650 4.968 4.340 -0.036 0.000 0.271 61 R C 0.258 176.600 176.300 0.071 0.000 1.056 61 R CA -0.341 55.807 56.100 0.081 0.000 1.117 61 R CB 1.482 31.841 30.300 0.099 0.000 1.085 61 R HN 0.603 nan 8.270 nan 0.000 0.530 62 S N -1.405 114.343 115.700 0.080 0.000 2.806 62 S HA 0.130 4.578 4.470 -0.036 0.000 0.306 62 S C 0.901 175.571 174.600 0.118 0.000 1.167 62 S CA -0.230 58.013 58.200 0.072 0.000 0.847 62 S CB 1.252 64.483 63.200 0.051 0.000 1.216 62 S HN 0.578 nan 8.310 nan 0.000 0.532 63 S N 0.097 115.841 115.700 0.074 0.000 2.469 63 S HA 0.030 4.478 4.470 -0.036 0.000 0.238 63 S C 1.671 176.435 174.600 0.273 0.000 0.998 63 S CA 0.698 58.963 58.200 0.108 0.000 0.957 63 S CB -0.981 62.179 63.200 -0.066 0.000 0.764 63 S HN 1.285 nan 8.310 nan 0.000 0.514 64 A N 1.004 123.922 122.820 0.164 0.000 2.235 64 A HA 0.375 4.674 4.320 -0.036 0.000 0.208 64 A C 0.948 178.613 177.584 0.134 0.000 1.172 64 A CA 0.085 52.205 52.037 0.137 0.000 0.786 64 A CB -0.685 18.361 19.000 0.076 0.000 0.804 64 A HN 0.515 nan 8.150 nan 0.000 0.479 65 V N 1.080 121.095 119.914 0.169 0.000 2.644 65 V HA 0.125 4.223 4.120 -0.036 0.000 0.305 65 V C -0.198 175.931 176.094 0.058 0.000 1.053 65 V CA 0.635 62.998 62.300 0.106 0.000 1.186 65 V CB 0.823 32.721 31.823 0.125 0.000 0.895 65 V HN 0.182 nan 8.190 nan 0.000 0.490 66 V N 8.115 128.060 119.914 0.052 0.000 2.384 66 V HA 0.390 4.488 4.120 -0.036 0.000 0.287 66 V C -0.170 175.959 176.094 0.058 0.000 1.020 66 V CA -0.636 61.713 62.300 0.082 0.000 0.850 66 V CB 1.400 33.309 31.823 0.142 0.000 0.987 66 V HN 0.794 nan 8.190 nan 0.000 0.436 67 L N 6.641 127.884 121.223 0.032 0.000 2.272 67 L HA 0.664 4.982 4.340 -0.036 0.000 0.289 67 L C -0.798 176.067 176.870 -0.008 0.000 1.032 67 L CA -0.167 54.671 54.840 -0.004 0.000 0.810 67 L CB 1.302 43.330 42.059 -0.052 0.000 1.205 67 L HN 0.625 nan 8.230 nan 0.000 0.422 68 L N 5.386 126.577 121.223 -0.053 0.000 2.305 68 L HA 0.658 4.976 4.340 -0.036 0.000 0.284 68 L C -0.215 176.589 176.870 -0.110 0.000 1.013 68 L CA 0.056 54.778 54.840 -0.197 0.000 0.819 68 L CB 1.593 43.521 42.059 -0.218 0.000 1.227 68 L HN 0.811 nan 8.230 nan 0.000 0.417 69 T N 2.645 117.124 114.554 -0.125 0.000 2.771 69 T HA 0.721 5.050 4.350 -0.036 0.000 0.281 69 T C -0.423 174.268 174.700 -0.015 0.000 0.982 69 T CA -0.663 61.416 62.100 -0.036 0.000 0.978 69 T CB 1.155 70.013 68.868 -0.017 0.000 0.930 69 T HN 0.362 nan 8.240 nan 0.000 0.447 70 V N 4.970 124.922 119.914 0.063 0.000 2.459 70 V HA 0.500 4.599 4.120 -0.036 0.000 0.295 70 V C -0.014 176.159 176.094 0.130 0.000 1.029 70 V CA -0.938 61.428 62.300 0.109 0.000 0.874 70 V CB 1.380 33.299 31.823 0.161 0.000 0.985 70 V HN 0.892 nan 8.190 nan 0.000 0.438 71 I N 3.761 124.438 120.570 0.178 0.000 2.378 71 I HA 0.607 4.755 4.170 -0.036 0.000 0.291 71 I C 0.015 176.375 176.117 0.404 0.000 0.992 71 I CA 0.120 61.546 61.300 0.210 0.000 1.154 71 I CB 1.809 39.870 38.000 0.102 0.000 1.315 71 I HN 0.644 nan 8.210 nan 0.000 0.448 72 S N 5.679 121.578 115.700 0.331 0.000 2.556 72 S HA 0.558 5.007 4.470 -0.036 0.000 0.271 72 S C -0.533 174.208 174.600 0.235 0.000 1.135 72 S CA -0.812 57.562 58.200 0.290 0.000 0.858 72 S CB 1.687 64.918 63.200 0.053 0.000 1.114 72 S HN 0.546 nan 8.310 nan 0.000 0.468 73 R N 1.440 122.026 120.500 0.143 0.000 2.707 73 R HA 0.318 4.636 4.340 -0.036 0.000 0.270 73 R C -2.443 173.788 176.300 -0.116 0.000 1.083 73 R CA -1.585 54.524 56.100 0.016 0.000 1.182 73 R CB -0.104 30.098 30.300 -0.164 0.000 1.084 73 R HN 0.420 nan 8.270 nan 0.000 0.528 74 P HA 0.017 nan 4.420 nan 0.000 0.263 74 P C -0.751 176.421 177.300 -0.214 0.000 1.195 74 P CA 0.587 63.608 63.100 -0.132 0.000 0.762 74 P CB 0.594 32.239 31.700 -0.091 0.000 0.799 75 R N 1.427 121.775 120.500 -0.253 0.000 2.832 75 R HA 0.489 4.807 4.340 -0.036 0.000 0.271 75 R C 0.372 176.568 176.300 -0.174 0.000 0.996 75 R CA -0.797 55.111 56.100 -0.319 0.000 0.977 75 R CB 1.303 31.243 30.300 -0.601 0.000 1.168 75 R HN 0.496 nan 8.270 nan 0.000 0.482 76 S N -0.625 114.997 115.700 -0.130 0.000 2.584 76 S HA -0.020 4.428 4.470 -0.036 0.000 0.270 76 S C 1.122 175.700 174.600 -0.037 0.000 1.346 76 S CA -0.394 57.767 58.200 -0.065 0.000 1.018 76 S CB 1.187 64.360 63.200 -0.045 0.000 0.899 76 S HN 0.754 nan 8.310 nan 0.000 0.542 77 E N 0.958 121.153 120.200 -0.010 0.000 2.118 77 E HA -0.232 4.097 4.350 -0.036 0.000 0.195 77 E C 1.716 178.327 176.600 0.018 0.000 0.992 77 E CA 1.622 58.032 56.400 0.016 0.000 0.804 77 E CB -0.166 29.550 29.700 0.027 0.000 0.741 77 E HN 0.857 nan 8.360 nan 0.000 0.458 78 E N 0.154 120.361 120.200 0.013 0.000 2.051 78 E HA -0.230 4.099 4.350 -0.036 0.000 0.192 78 E C 2.290 178.906 176.600 0.028 0.000 0.991 78 E CA 1.268 57.680 56.400 0.019 0.000 0.799 78 E CB -0.057 29.652 29.700 0.015 0.000 0.748 78 E HN 0.376 nan 8.360 nan 0.000 0.449 79 Q N 0.686 120.509 119.800 0.038 0.000 2.096 79 Q HA -0.185 4.133 4.340 -0.036 0.000 0.204 79 Q C 2.072 178.173 176.000 0.168 0.000 0.982 79 Q CA 1.316 57.190 55.803 0.118 0.000 0.850 79 Q CB -0.058 28.741 28.738 0.101 0.000 0.901 79 Q HN 0.163 nan 8.270 nan 0.000 0.422 80 K N -0.013 120.418 120.400 0.051 0.000 2.026 80 K HA -0.128 4.171 4.320 -0.036 0.000 0.208 80 K C 2.125 178.423 176.600 -0.504 0.000 1.048 80 K CA 1.437 57.638 56.287 -0.143 0.000 0.929 80 K CB -0.211 32.231 32.500 -0.098 0.000 0.713 80 K HN 0.005 nan 8.250 nan 0.000 0.439 81 V N 1.330 121.138 119.914 -0.177 0.000 2.332 81 V HA -0.338 3.760 4.120 -0.036 0.000 0.248 81 V C 2.525 178.595 176.094 -0.039 0.000 1.055 81 V CA 1.764 64.043 62.300 -0.036 0.000 1.038 81 V CB -0.452 31.406 31.823 0.059 0.000 0.651 81 V HN 0.563 nan 8.190 nan 0.000 0.450 82 C N -0.386 118.901 119.300 -0.022 0.000 2.429 82 C HA -0.197 4.241 4.460 -0.036 0.000 0.277 82 C C 2.588 177.567 174.990 -0.018 0.000 1.262 82 C CA 1.150 60.168 59.018 0.001 0.000 1.733 82 C CB -1.166 26.593 27.740 0.033 0.000 2.010 82 C HN 0.642 nan 8.230 nan 0.000 0.483 83 F N 0.976 120.792 119.950 -0.223 0.000 2.095 83 F HA -0.093 4.412 4.527 -0.036 0.000 0.298 83 F C 1.990 177.716 175.800 -0.124 0.000 1.104 83 F CA 1.981 59.806 58.000 -0.291 0.000 1.232 83 F CB -1.149 37.573 39.000 -0.463 0.000 0.987 83 F HN 0.333 nan 8.300 nan 0.000 0.475 84 Y N 0.798 120.965 120.300 -0.222 0.000 2.165 84 Y HA -0.213 4.314 4.550 -0.038 0.000 0.286 84 Y C 2.503 178.236 175.900 -0.277 0.000 1.155 84 Y CA 1.519 59.424 58.100 -0.325 0.000 1.164 84 Y CB -1.415 36.985 38.460 -0.100 0.000 0.978 84 Y HN 0.096 nan 8.280 nan 0.000 0.513 85 K N -0.092 120.295 120.400 -0.021 0.000 2.025 85 K HA -0.107 4.191 4.320 -0.036 0.000 0.207 85 K C 2.082 178.629 176.600 -0.089 0.000 1.049 85 K CA 1.264 57.526 56.287 -0.041 0.000 0.933 85 K CB -0.406 32.088 32.500 -0.010 0.000 0.714 85 K HN 0.248 nan 8.250 nan 0.000 0.438 86 L N 0.724 121.879 121.223 -0.114 0.000 2.093 86 L HA -0.168 4.151 4.340 -0.036 0.000 0.208 86 L C 2.435 179.216 176.870 -0.148 0.000 1.085 86 L CA 0.542 55.321 54.840 -0.102 0.000 0.755 86 L CB -0.418 41.599 42.059 -0.070 0.000 0.904 86 L HN 0.211 nan 8.230 nan 0.000 0.435 87 L N 0.156 121.197 121.223 -0.303 0.000 2.017 87 L HA -0.197 4.121 4.340 -0.036 0.000 0.208 87 L C 2.685 179.461 176.870 -0.156 0.000 1.073 87 L CA 2.505 57.162 54.840 -0.305 0.000 0.745 87 L CB -0.720 40.952 42.059 -0.647 0.000 0.894 87 L HN 0.371 nan 8.230 nan 0.000 0.432 88 T N -3.570 110.895 114.554 -0.147 0.000 2.867 88 T HA -0.026 4.303 4.350 -0.036 0.000 0.268 88 T C 1.961 176.620 174.700 -0.069 0.000 1.057 88 T CA 0.752 62.795 62.100 -0.095 0.000 1.136 88 T CB -1.448 67.363 68.868 -0.096 0.000 0.874 88 T HN 0.413 nan 8.240 nan 0.000 0.466 89 G N 1.507 110.267 108.800 -0.067 0.000 2.421 89 G HA2 0.025 3.963 3.960 -0.036 0.000 0.216 89 G HA3 0.025 3.963 3.960 -0.036 0.000 0.216 89 G C 1.907 176.784 174.900 -0.038 0.000 1.171 89 G CA 0.848 45.919 45.100 -0.047 0.000 0.775 89 G HN 0.718 nan 8.290 nan 0.000 0.543 90 A N 0.366 123.162 122.820 -0.041 0.000 1.898 90 A HA 0.182 4.481 4.320 -0.036 0.000 0.216 90 A C 2.424 179.995 177.584 -0.021 0.000 1.181 90 A CA 1.059 53.080 52.037 -0.026 0.000 0.620 90 A CB -0.348 18.640 19.000 -0.020 0.000 0.819 90 A HN 0.340 nan 8.150 nan 0.000 0.442 91 L N -0.795 120.414 121.223 -0.024 0.000 2.141 91 L HA -0.178 4.140 4.340 -0.036 0.000 0.209 91 L C 2.621 179.479 176.870 -0.019 0.000 1.094 91 L CA 1.808 56.638 54.840 -0.017 0.000 0.763 91 L CB -0.433 41.620 42.059 -0.010 0.000 0.908 91 L HN 0.640 nan 8.230 nan 0.000 0.437 92 E N 0.657 120.842 120.200 -0.025 0.000 2.016 92 E HA -0.183 4.145 4.350 -0.036 0.000 0.190 92 E C 2.293 178.883 176.600 -0.017 0.000 0.985 92 E CA 1.088 57.475 56.400 -0.022 0.000 0.802 92 E CB 0.011 29.695 29.700 -0.028 0.000 0.762 92 E HN 0.195 nan 8.360 nan 0.000 0.448 93 R N 0.170 120.660 120.500 -0.018 0.000 2.080 93 R HA -0.129 4.189 4.340 -0.036 0.000 0.236 93 R C 1.824 178.116 176.300 -0.012 0.000 1.137 93 R CA 1.736 57.827 56.100 -0.014 0.000 0.943 93 R CB -0.328 29.963 30.300 -0.014 0.000 0.846 93 R HN 0.304 nan 8.270 nan 0.000 0.431 94 D N -0.940 119.453 120.400 -0.013 0.000 2.249 94 D HA -0.017 4.602 4.640 -0.036 0.000 0.205 94 D C 1.322 177.615 176.300 -0.013 0.000 0.962 94 D CA 0.817 54.810 54.000 -0.012 0.000 0.860 94 D CB 0.188 40.981 40.800 -0.012 0.000 0.955 94 D HN 0.279 nan 8.370 nan 0.000 0.505 95 C N -1.233 118.058 119.300 -0.014 0.000 3.403 95 C HA 0.521 4.959 4.460 -0.036 0.000 0.317 95 C C 1.641 176.626 174.990 -0.009 0.000 1.346 95 C CA -0.100 58.910 59.018 -0.014 0.000 1.743 95 C CB -0.011 27.717 27.740 -0.020 0.000 2.308 95 C HN 0.422 nan 8.230 nan 0.000 0.675 96 G N 1.903 110.698 108.800 -0.008 0.000 2.198 96 G HA2 -0.264 3.674 3.960 -0.036 0.000 0.260 96 G HA3 -0.264 3.674 3.960 -0.036 0.000 0.260 96 G C -0.165 174.733 174.900 -0.003 0.000 1.025 96 G CA 0.077 45.174 45.100 -0.005 0.000 0.769 96 G HN 0.620 nan 8.290 nan 0.000 0.507 97 I N 1.354 121.920 120.570 -0.006 0.000 2.325 97 I HA 0.327 4.475 4.170 -0.036 0.000 0.291 97 I C 1.141 177.250 176.117 -0.013 0.000 1.019 97 I CA -0.367 60.932 61.300 -0.003 0.000 1.302 97 I CB 1.595 39.596 38.000 0.001 0.000 1.401 97 I HN 0.188 nan 8.210 nan 0.000 0.485 98 S N 7.746 123.439 115.700 -0.013 0.000 2.549 98 S HA 0.125 4.574 4.470 -0.036 0.000 0.286 98 S C -1.399 173.170 174.600 -0.052 0.000 1.314 98 S CA -0.961 57.222 58.200 -0.028 0.000 1.062 98 S CB 0.773 63.960 63.200 -0.022 0.000 0.865 98 S HN 0.386 nan 8.310 nan 0.000 0.498 99 P HA -0.073 nan 4.420 nan 0.000 0.220 99 P C 0.383 177.574 177.300 -0.183 0.000 1.144 99 P CA 1.017 64.047 63.100 -0.116 0.000 0.800 99 P CB 0.019 31.648 31.700 -0.117 0.000 0.772 100 D N -1.351 118.945 120.400 -0.173 0.000 2.378 100 D HA -0.089 4.530 4.640 -0.036 0.000 0.222 100 D C 0.780 177.019 176.300 -0.102 0.000 0.980 100 D CA 0.986 54.861 54.000 -0.209 0.000 0.907 100 D CB -0.461 40.283 40.800 -0.092 0.000 0.899 100 D HN 0.118 nan 8.370 nan 0.000 0.527 101 D N -0.196 120.167 120.400 -0.061 0.000 2.463 101 D HA 0.104 4.723 4.640 -0.036 0.000 0.224 101 D C -0.775 175.518 176.300 -0.011 0.000 1.174 101 D CA 0.043 54.039 54.000 -0.007 0.000 0.829 101 D CB 0.840 41.651 40.800 0.019 0.000 0.993 101 D HN -0.083 nan 8.370 nan 0.000 0.497 102 V N 1.696 121.579 119.914 -0.052 0.000 2.483 102 V HA 0.467 4.565 4.120 -0.036 0.000 0.297 102 V C -0.034 176.023 176.094 -0.062 0.000 1.027 102 V CA -0.688 61.587 62.300 -0.041 0.000 0.855 102 V CB 2.416 34.206 31.823 -0.055 0.000 0.995 102 V HN -0.077 nan 8.190 nan 0.000 0.424 103 I N 4.819 125.367 120.570 -0.037 0.000 2.498 103 I HA 0.682 4.830 4.170 -0.036 0.000 0.290 103 I C -0.925 175.158 176.117 -0.057 0.000 1.032 103 I CA -0.958 60.311 61.300 -0.052 0.000 1.073 103 I CB 2.355 40.341 38.000 -0.023 0.000 1.251 103 I HN 0.281 nan 8.210 nan 0.000 0.426 104 V N 4.226 124.079 119.914 -0.102 0.000 2.656 104 V HA 0.824 4.922 4.120 -0.036 0.000 0.307 104 V C -0.296 175.766 176.094 -0.054 0.000 1.051 104 V CA -0.584 61.683 62.300 -0.057 0.000 0.893 104 V CB 1.801 33.614 31.823 -0.016 0.000 0.999 104 V HN 0.837 nan 8.190 nan 0.000 0.426 105 A N 4.645 127.478 122.820 0.022 0.000 2.359 105 A HA 0.869 5.167 4.320 -0.036 0.000 0.303 105 A C -1.272 176.374 177.584 0.103 0.000 1.066 105 A CA -0.451 51.611 52.037 0.042 0.000 0.730 105 A CB 1.389 20.396 19.000 0.012 0.000 1.211 105 A HN 0.878 nan 8.150 nan 0.000 0.439 106 L N 3.227 124.539 121.223 0.149 0.000 2.317 106 L HA 0.792 5.110 4.340 -0.036 0.000 0.281 106 L C -1.141 175.793 176.870 0.105 0.000 1.024 106 L CA -0.668 54.270 54.840 0.164 0.000 0.810 106 L CB 1.817 44.029 42.059 0.254 0.000 1.240 106 L HN 0.477 nan 8.230 nan 0.000 0.427 107 V N 3.671 123.636 119.914 0.086 0.000 2.656 107 V HA 0.449 4.547 4.120 -0.036 0.000 0.307 107 V C -0.561 175.568 176.094 0.058 0.000 1.051 107 V CA -0.766 61.567 62.300 0.054 0.000 0.893 107 V CB 1.946 33.785 31.823 0.026 0.000 0.999 107 V HN 0.739 nan 8.190 nan 0.000 0.426 108 E N 3.275 123.499 120.200 0.040 0.000 2.222 108 E HA 0.558 4.886 4.350 -0.036 0.000 0.272 108 E C -0.727 175.891 176.600 0.031 0.000 0.982 108 E CA -0.585 55.842 56.400 0.045 0.000 0.842 108 E CB 1.855 31.569 29.700 0.023 0.000 1.144 108 E HN 0.868 nan 8.360 nan 0.000 0.397 109 N N 0.118 118.859 118.700 0.070 0.000 3.550 109 N HA 0.426 5.144 4.740 -0.036 0.000 0.345 109 N C -1.072 174.497 175.510 0.097 0.000 1.647 109 N CA -0.691 52.382 53.050 0.038 0.000 0.737 109 N CB 1.292 39.740 38.487 -0.066 0.000 2.178 109 N HN 0.332 nan 8.380 nan 0.000 0.638 110 S N -2.177 113.588 115.700 0.108 0.000 2.851 110 S HA 0.377 4.826 4.470 -0.036 0.000 0.313 110 S C -0.416 174.313 174.600 0.215 0.000 1.163 110 S CA -0.479 57.786 58.200 0.109 0.000 0.850 110 S CB 0.553 63.779 63.200 0.043 0.000 1.245 110 S HN 0.458 nan 8.310 nan 0.000 0.558 111 D N 1.525 122.008 120.400 0.138 0.000 2.158 111 D HA -0.056 4.562 4.640 -0.036 0.000 0.197 111 D C 1.499 178.006 176.300 0.346 0.000 0.995 111 D CA 1.537 55.679 54.000 0.237 0.000 0.846 111 D CB -0.392 40.484 40.800 0.127 0.000 0.941 111 D HN 0.491 nan 8.370 nan 0.000 0.456 112 A N 0.420 123.353 122.820 0.188 0.000 2.238 112 A HA -0.037 4.261 4.320 -0.036 0.000 0.208 112 A C 0.865 178.497 177.584 0.080 0.000 1.177 112 A CA 0.363 52.479 52.037 0.131 0.000 0.804 112 A CB 0.192 19.229 19.000 0.062 0.000 0.823 112 A HN -0.052 nan 8.150 nan 0.000 0.482 113 D N -1.458 118.997 120.400 0.092 0.000 2.427 113 D HA 0.167 4.785 4.640 -0.036 0.000 0.224 113 D C -0.949 175.092 176.300 -0.431 0.000 1.157 113 D CA 0.246 54.141 54.000 -0.175 0.000 0.828 113 D CB 0.084 40.728 40.800 -0.261 0.000 0.974 113 D HN 0.571 nan 8.370 nan 0.000 0.498 114 W N 0.304 121.550 121.300 -0.090 0.000 2.998 114 W HA 0.366 5.022 4.660 -0.007 0.000 0.335 114 W C -0.228 176.015 176.519 -0.459 0.000 1.110 114 W CA -0.816 56.322 57.345 -0.345 0.000 1.230 114 W CB 1.805 31.078 29.460 -0.312 0.000 1.405 114 W HN -0.387 nan 8.180 nan 0.000 0.493 115 S N 2.717 118.198 115.700 -0.365 0.000 2.756 115 S HA 0.392 4.840 4.470 -0.036 0.000 0.303 115 S C -0.200 174.147 174.600 -0.420 0.000 1.135 115 S CA -0.542 57.474 58.200 -0.306 0.000 1.066 115 S CB 0.160 63.268 63.200 -0.153 0.000 1.008 115 S HN 0.366 nan 8.310 nan 0.000 0.482 116 F N 3.300 123.210 119.950 -0.067 0.000 2.664 116 F HA 0.448 4.960 4.527 -0.025 0.000 0.296 116 F C 1.591 177.391 175.800 0.000 0.000 1.125 116 F CA 0.597 58.557 58.000 -0.065 0.000 1.444 116 F CB 0.553 39.480 39.000 -0.121 0.000 1.114 116 F HN 0.727 nan 8.300 nan 0.000 0.576 117 G N -1.297 107.568 108.800 0.108 0.000 2.442 117 G HA2 0.389 4.327 3.960 -0.036 0.000 0.296 117 G HA3 0.389 4.327 3.960 -0.036 0.000 0.296 117 G C -0.243 174.682 174.900 0.042 0.000 1.564 117 G CA -1.029 44.121 45.100 0.083 0.000 0.828 117 G HN -0.017 nan 8.290 nan 0.000 0.571 118 R N -0.397 120.121 120.500 0.030 0.000 3.863 118 R HA -0.239 4.079 4.340 -0.036 0.000 0.313 118 R C 1.480 177.784 176.300 0.007 0.000 1.202 118 R CA 1.530 57.641 56.100 0.018 0.000 0.852 118 R CB -1.634 28.678 30.300 0.021 0.000 1.292 118 R HN 2.603 nan 8.270 nan 0.000 0.519 119 G N 0.648 109.447 108.800 -0.003 0.000 2.233 119 G HA2 -0.393 3.545 3.960 -0.036 0.000 0.270 119 G HA3 -0.393 3.545 3.960 -0.036 0.000 0.270 119 G C 0.146 175.038 174.900 -0.013 0.000 1.011 119 G CA 0.922 46.012 45.100 -0.015 0.000 0.762 119 G HN 0.468 nan 8.290 nan 0.000 0.511 120 R N -0.156 120.340 120.500 -0.006 0.000 2.357 120 R HA 0.597 4.915 4.340 -0.036 0.000 0.296 120 R C 0.458 176.750 176.300 -0.014 0.000 1.052 120 R CA 0.116 56.215 56.100 -0.002 0.000 0.988 120 R CB 1.269 31.575 30.300 0.010 0.000 1.025 120 R HN 0.410 nan 8.270 nan 0.000 0.469 121 A N 2.955 125.774 122.820 -0.003 0.000 2.774 121 A HA 0.159 4.457 4.320 -0.036 0.000 0.326 121 A C 0.351 177.944 177.584 0.014 0.000 1.478 121 A CA -0.529 51.513 52.037 0.008 0.000 1.099 121 A CB 0.043 19.065 19.000 0.037 0.000 1.148 121 A HN 0.835 nan 8.150 nan 0.000 0.519 122 E N 1.014 121.186 120.200 -0.048 0.000 2.204 122 E HA -0.103 4.225 4.350 -0.036 0.000 0.194 122 E C 0.457 177.034 176.600 -0.037 0.000 0.989 122 E CA 1.242 57.599 56.400 -0.072 0.000 0.824 122 E CB -0.233 29.398 29.700 -0.116 0.000 0.756 122 E HN 0.789 nan 8.360 nan 0.000 0.477 123 F N -0.015 120.016 119.950 0.135 0.000 2.325 123 F HA 0.015 4.518 4.527 -0.040 0.000 0.299 123 F C 1.737 177.574 175.800 0.062 0.000 1.090 123 F CA 0.655 58.707 58.000 0.087 0.000 1.392 123 F CB -0.290 38.770 39.000 0.101 0.000 1.053 123 F HN 0.011 nan 8.300 nan 0.000 0.521 124 L N -0.602 120.754 121.223 0.222 0.000 2.162 124 L HA -0.089 4.230 4.340 -0.036 0.000 0.205 124 L C 2.454 179.380 176.870 0.093 0.000 1.086 124 L CA 1.636 56.559 54.840 0.138 0.000 0.778 124 L CB -1.061 41.060 42.059 0.104 0.000 0.928 124 L HN 0.215 nan 8.230 nan 0.000 0.446 125 T N -3.837 110.762 114.554 0.076 0.000 3.043 125 T HA 0.129 4.457 4.350 -0.036 0.000 0.263 125 T C 1.514 176.246 174.700 0.053 0.000 1.094 125 T CA 0.763 62.894 62.100 0.051 0.000 1.127 125 T CB 0.439 69.327 68.868 0.033 0.000 0.905 125 T HN 0.457 nan 8.240 nan 0.000 0.490 126 G N 1.077 109.922 108.800 0.075 0.000 2.176 126 G HA2 -0.232 3.706 3.960 -0.036 0.000 0.232 126 G HA3 -0.232 3.706 3.960 -0.036 0.000 0.232 126 G C 0.547 175.480 174.900 0.055 0.000 0.986 126 G CA 0.297 45.441 45.100 0.072 0.000 0.643 126 G HN 0.461 nan 8.290 nan 0.000 0.522 127 D N 0.066 120.488 120.400 0.036 0.000 2.182 127 D HA 0.042 4.660 4.640 -0.036 0.000 0.201 127 D C 1.364 177.668 176.300 0.007 0.000 0.986 127 D CA 1.082 55.089 54.000 0.012 0.000 0.847 127 D CB 0.157 40.955 40.800 -0.004 0.000 0.942 127 D HN 0.531 nan 8.370 nan 0.000 0.467 128 L N -0.282 120.961 121.223 0.033 0.000 2.388 128 L HA 0.396 4.714 4.340 -0.036 0.000 0.264 128 L C -0.081 176.941 176.870 0.253 0.000 0.998 128 L CA -0.862 54.028 54.840 0.082 0.000 0.817 128 L CB 2.885 44.905 42.059 -0.065 0.000 1.338 128 L HN -0.334 nan 8.230 nan 0.000 0.414 129 V N 0.000 120.034 119.914 0.200 0.000 2.409 129 V HA 0.000 4.098 4.120 -0.036 0.000 0.244 129 V CA 0.000 62.384 62.300 0.140 0.000 1.235 129 V CB 0.000 31.853 31.823 0.050 0.000 1.184 129 V HN 0.000 nan 8.190 nan 0.000 0.556