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 1dqk_1_C DATA FIRST_RESID 1 DATA SEQUENCE MISETIRSGD WKGEKHVPVI EYEREGELVK VKVQVGKEIP HPNTTEHHIR DATA SEQUENCE YIELYFLPEG ENFVYQVGRV EFTAHGESVN GPNTSDVYTE PIAYFVLKTK DATA SEQUENCE KKGKLYALSY CNIHGLWENE VTLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 2 I N 2.113 122.659 120.570 -0.040 0.000 2.567 2 I HA -0.215 3.920 4.170 -0.057 0.000 0.257 2 I C 2.231 178.319 176.117 -0.048 0.000 1.184 2 I CA 2.339 63.615 61.300 -0.040 0.000 1.451 2 I CB 0.288 38.264 38.000 -0.039 0.000 1.089 2 I HN 0.944 nan 8.210 nan 0.000 0.441 3 S N 0.643 116.311 115.700 -0.054 0.000 2.440 3 S HA -0.264 4.172 4.470 -0.057 0.000 0.238 3 S C 1.780 176.343 174.600 -0.062 0.000 1.010 3 S CA 1.254 59.419 58.200 -0.059 0.000 0.972 3 S CB -0.722 62.445 63.200 -0.056 0.000 0.774 3 S HN 0.794 nan 8.310 nan 0.000 0.501 4 E N 1.414 121.581 120.200 -0.055 0.000 2.516 4 E HA -0.098 4.218 4.350 -0.057 0.000 0.199 4 E C 1.357 177.913 176.600 -0.073 0.000 1.069 4 E CA 1.257 57.623 56.400 -0.057 0.000 0.876 4 E CB -0.543 29.131 29.700 -0.043 0.000 0.843 4 E HN 0.786 nan 8.360 nan 0.000 0.530 5 T N -1.592 112.916 114.554 -0.077 0.000 3.044 5 T HA 0.311 4.626 4.350 -0.057 0.000 0.260 5 T C 0.693 175.306 174.700 -0.144 0.000 1.019 5 T CA -0.480 61.566 62.100 -0.090 0.000 0.921 5 T CB -0.159 68.681 68.868 -0.047 0.000 1.053 5 T HN 0.054 nan 8.240 nan 0.000 0.533 6 I N 2.222 122.705 120.570 -0.144 0.000 2.321 6 I HA 0.469 4.604 4.170 -0.057 0.000 0.291 6 I C 0.264 176.220 176.117 -0.269 0.000 0.998 6 I CA -0.963 60.226 61.300 -0.185 0.000 1.227 6 I CB 1.333 39.282 38.000 -0.086 0.000 1.368 6 I HN -0.048 nan 8.210 nan 0.000 0.466 7 R N 3.811 123.998 120.500 -0.523 0.000 2.643 7 R HA 0.673 4.978 4.340 -0.057 0.000 0.272 7 R C -0.336 175.827 176.300 -0.228 0.000 0.995 7 R CA -0.452 55.294 56.100 -0.590 0.000 1.032 7 R CB 2.081 31.571 30.300 -1.351 0.000 1.126 7 R HN 0.819 nan 8.270 nan 0.000 0.505 8 S N -0.561 115.140 115.700 0.003 0.000 2.732 8 S HA 0.951 5.387 4.470 -0.057 0.000 0.293 8 S C -0.294 174.482 174.600 0.294 0.000 1.159 8 S CA -0.443 57.893 58.200 0.226 0.000 0.847 8 S CB 2.483 65.770 63.200 0.145 0.000 1.169 8 S HN 0.854 nan 8.310 nan 0.000 0.501 9 G N -0.195 108.773 108.800 0.280 0.000 2.327 9 G HA2 0.344 4.270 3.960 -0.057 0.000 0.291 9 G HA3 0.344 4.270 3.960 -0.057 0.000 0.291 9 G C -2.358 172.669 174.900 0.212 0.000 1.290 9 G CA -0.642 44.598 45.100 0.233 0.000 0.857 9 G HN 0.771 nan 8.290 nan 0.000 0.520 10 D N 0.982 121.464 120.400 0.137 0.000 2.280 10 D HA 0.230 4.836 4.640 -0.057 0.000 0.243 10 D C 1.585 177.921 176.300 0.060 0.000 1.129 10 D CA -0.825 53.213 54.000 0.064 0.000 0.848 10 D CB 0.458 41.226 40.800 -0.053 0.000 1.107 10 D HN 0.543 nan 8.370 nan 0.000 0.471 11 W N 3.816 125.134 121.300 0.029 0.000 2.848 11 W HA 0.017 4.639 4.660 -0.062 0.000 0.241 11 W C 0.465 176.975 176.519 -0.016 0.000 1.289 11 W CA -0.233 57.111 57.345 -0.002 0.000 1.396 11 W CB -0.407 29.051 29.460 -0.004 0.000 1.138 11 W HN 0.286 nan 8.180 nan 0.000 0.677 12 K N 0.745 120.863 120.400 -0.470 0.000 2.365 12 K HA 0.118 4.404 4.320 -0.057 0.000 0.197 12 K C 2.225 178.710 176.600 -0.191 0.000 1.042 12 K CA 1.269 57.280 56.287 -0.460 0.000 0.987 12 K CB -0.103 32.052 32.500 -0.575 0.000 0.779 12 K HN 0.239 nan 8.250 nan 0.000 0.484 13 G N -0.833 107.899 108.800 -0.113 0.000 2.801 13 G HA2 -0.019 3.906 3.960 -0.057 0.000 0.213 13 G HA3 -0.019 3.906 3.960 -0.057 0.000 0.213 13 G C -0.575 174.315 174.900 -0.017 0.000 1.052 13 G CA -0.175 44.891 45.100 -0.056 0.000 0.868 13 G HN 0.099 nan 8.290 nan 0.000 0.589 14 E N 1.472 121.677 120.200 0.009 0.000 2.141 14 E HA 0.328 4.644 4.350 -0.057 0.000 0.259 14 E C 1.400 177.970 176.600 -0.050 0.000 0.883 14 E CA -0.749 55.654 56.400 0.005 0.000 0.744 14 E CB 1.104 30.851 29.700 0.079 0.000 1.150 14 E HN 0.277 nan 8.360 nan 0.000 0.420 15 K N 2.882 123.207 120.400 -0.126 0.000 2.281 15 K HA -0.181 4.105 4.320 -0.057 0.000 0.203 15 K C 0.645 177.045 176.600 -0.333 0.000 1.046 15 K CA 1.495 57.669 56.287 -0.188 0.000 0.938 15 K CB -0.149 32.212 32.500 -0.232 0.000 0.737 15 K HN 0.508 nan 8.250 nan 0.000 0.458 16 H N 0.416 119.185 119.070 -0.502 0.000 2.482 16 H HA 0.126 4.647 4.556 -0.058 0.000 0.286 16 H C -0.073 174.883 175.328 -0.619 0.000 1.017 16 H CA 0.232 55.741 56.048 -0.899 0.000 1.322 16 H CB 0.389 28.814 29.762 -2.228 0.000 1.426 16 H HN -0.101 nan 8.280 nan 0.000 0.546 17 V N 5.035 124.834 119.914 -0.192 0.000 2.458 17 V HA -0.002 4.083 4.120 -0.057 0.000 0.287 17 V C -1.936 174.198 176.094 0.068 0.000 1.009 17 V CA -1.174 61.188 62.300 0.104 0.000 1.091 17 V CB 0.372 32.340 31.823 0.242 0.000 0.960 17 V HN 0.171 nan 8.190 nan 0.000 0.476 18 P HA 0.150 nan 4.420 nan 0.000 0.271 18 P C -0.616 176.662 177.300 -0.037 0.000 1.220 18 P CA 0.017 63.142 63.100 0.042 0.000 0.768 18 P CB 0.982 32.759 31.700 0.128 0.000 0.848 19 V N 5.922 125.727 119.914 -0.181 0.000 2.370 19 V HA 0.296 4.382 4.120 -0.057 0.000 0.279 19 V C 0.709 176.658 176.094 -0.242 0.000 1.029 19 V CA -0.501 61.561 62.300 -0.397 0.000 0.870 19 V CB 0.828 32.166 31.823 -0.809 0.000 0.984 19 V HN 0.379 nan 8.190 nan 0.000 0.451 20 I N 4.919 125.393 120.570 -0.160 0.000 2.336 20 I HA 0.527 4.663 4.170 -0.057 0.000 0.292 20 I C 0.079 176.171 176.117 -0.042 0.000 0.991 20 I CA -0.186 61.087 61.300 -0.044 0.000 1.227 20 I CB 1.242 39.266 38.000 0.039 0.000 1.366 20 I HN 0.620 nan 8.210 nan 0.000 0.466 21 E N 5.722 125.917 120.200 -0.009 0.000 2.340 21 E HA 0.551 4.867 4.350 -0.057 0.000 0.273 21 E C -1.701 174.956 176.600 0.095 0.000 0.891 21 E CA -0.829 55.555 56.400 -0.026 0.000 0.757 21 E CB 2.867 32.507 29.700 -0.100 0.000 1.231 21 E HN 0.527 nan 8.360 nan 0.000 0.439 22 Y N -0.979 119.310 120.300 -0.019 0.000 2.625 22 Y HA 0.622 5.180 4.550 0.013 0.000 0.338 22 Y C -1.251 174.648 175.900 -0.002 0.000 1.123 22 Y CA -1.116 56.980 58.100 -0.007 0.000 1.046 22 Y CB 1.695 40.141 38.460 -0.022 0.000 1.299 22 Y HN 0.428 nan 8.280 nan 0.000 0.464 23 E N 2.513 122.837 120.200 0.207 0.000 2.265 23 E HA 0.356 4.672 4.350 -0.057 0.000 0.262 23 E C -1.662 175.042 176.600 0.172 0.000 0.889 23 E CA -0.947 55.520 56.400 0.111 0.000 0.789 23 E CB 1.579 31.311 29.700 0.053 0.000 1.221 23 E HN 0.834 nan 8.360 nan 0.000 0.414 24 R N 3.388 123.993 120.500 0.176 0.000 2.221 24 R HA 0.213 4.519 4.340 -0.057 0.000 0.327 24 R C -0.662 175.679 176.300 0.068 0.000 1.033 24 R CA -0.003 56.171 56.100 0.123 0.000 0.887 24 R CB 0.890 31.271 30.300 0.136 0.000 1.057 24 R HN 0.502 nan 8.270 nan 0.000 0.455 25 E N 3.608 123.836 120.200 0.047 0.000 2.675 25 E HA 0.236 4.552 4.350 -0.057 0.000 0.236 25 E C -0.158 176.456 176.600 0.023 0.000 1.059 25 E CA 0.052 56.471 56.400 0.032 0.000 0.775 25 E CB 1.312 31.030 29.700 0.029 0.000 1.356 25 E HN 1.012 nan 8.360 nan 0.000 0.403 26 G N 3.169 111.982 108.800 0.022 0.000 2.523 26 G HA2 -0.385 3.541 3.960 -0.057 0.000 0.271 26 G HA3 -0.385 3.541 3.960 -0.057 0.000 0.271 26 G C 0.641 175.549 174.900 0.013 0.000 1.146 26 G CA 0.361 45.470 45.100 0.016 0.000 0.961 26 G HN 0.599 nan 8.290 nan 0.000 0.549 27 E N 0.293 120.498 120.200 0.009 0.000 2.479 27 E HA 0.379 4.695 4.350 -0.057 0.000 0.193 27 E C 0.285 176.882 176.600 -0.005 0.000 1.049 27 E CA -0.192 56.210 56.400 0.003 0.000 0.870 27 E CB 0.295 29.997 29.700 0.005 0.000 0.944 27 E HN 0.258 nan 8.360 nan 0.000 0.492 28 L N 1.955 123.179 121.223 0.001 0.000 2.275 28 L HA 0.247 4.553 4.340 -0.057 0.000 0.288 28 L C -0.673 176.200 176.870 0.004 0.000 1.046 28 L CA -0.780 54.061 54.840 0.002 0.000 0.805 28 L CB 1.907 43.974 42.059 0.012 0.000 1.193 28 L HN -0.075 nan 8.230 nan 0.000 0.426 29 V N 4.626 124.530 119.914 -0.015 0.000 2.350 29 V HA 0.377 4.463 4.120 -0.057 0.000 0.285 29 V C -0.062 176.050 176.094 0.030 0.000 1.014 29 V CA -0.970 61.321 62.300 -0.016 0.000 0.831 29 V CB 1.312 33.050 31.823 -0.142 0.000 1.000 29 V HN 0.585 nan 8.190 nan 0.000 0.433 30 K N 4.047 124.499 120.400 0.087 0.000 2.262 30 K HA 0.612 4.897 4.320 -0.057 0.000 0.282 30 K C -0.810 175.890 176.600 0.167 0.000 1.066 30 K CA -0.339 56.020 56.287 0.121 0.000 0.901 30 K CB 1.680 34.245 32.500 0.109 0.000 1.089 30 K HN 0.475 nan 8.250 nan 0.000 0.476 31 V N 3.468 123.498 119.914 0.193 0.000 2.513 31 V HA 0.341 4.426 4.120 -0.057 0.000 0.299 31 V C -0.201 176.029 176.094 0.227 0.000 1.035 31 V CA -0.861 61.569 62.300 0.217 0.000 0.889 31 V CB 1.515 33.447 31.823 0.182 0.000 0.988 31 V HN 0.635 nan 8.190 nan 0.000 0.440 32 K N 3.418 123.892 120.400 0.123 0.000 2.323 32 K HA 0.769 5.055 4.320 -0.057 0.000 0.259 32 K C -1.801 174.777 176.600 -0.036 0.000 0.947 32 K CA -0.428 55.834 56.287 -0.042 0.000 0.819 32 K CB 2.016 34.457 32.500 -0.098 0.000 1.109 32 K HN 0.524 nan 8.250 nan 0.000 0.429 33 V N 4.634 124.519 119.914 -0.048 0.000 2.588 33 V HA 0.407 4.493 4.120 -0.057 0.000 0.304 33 V C -0.881 175.175 176.094 -0.064 0.000 1.042 33 V CA -0.768 61.539 62.300 0.012 0.000 0.877 33 V CB 1.588 33.532 31.823 0.202 0.000 0.996 33 V HN 0.921 nan 8.190 nan 0.000 0.425 34 Q N 2.977 122.715 119.800 -0.103 0.000 2.418 34 Q HA 0.824 5.130 4.340 -0.057 0.000 0.282 34 Q C -2.292 173.634 176.000 -0.123 0.000 1.044 34 Q CA -0.852 54.870 55.803 -0.134 0.000 0.813 34 Q CB 2.709 31.329 28.738 -0.196 0.000 1.428 34 Q HN 0.386 nan 8.270 nan 0.000 0.402 35 V N 1.275 121.107 119.914 -0.136 0.000 2.417 35 V HA 0.668 4.754 4.120 -0.057 0.000 0.291 35 V C 0.695 176.700 176.094 -0.149 0.000 1.024 35 V CA 0.512 62.725 62.300 -0.145 0.000 0.861 35 V CB 0.978 32.690 31.823 -0.184 0.000 0.985 35 V HN 1.141 nan 8.190 nan 0.000 0.436 36 G N 3.902 112.637 108.800 -0.108 0.000 2.167 36 G HA2 -0.179 3.747 3.960 -0.057 0.000 0.194 36 G HA3 -0.179 3.747 3.960 -0.057 0.000 0.194 36 G C 0.833 175.710 174.900 -0.038 0.000 1.027 36 G CA 0.260 45.317 45.100 -0.072 0.000 0.717 36 G HN 0.581 nan 8.290 nan 0.000 0.501 37 K N -0.357 120.036 120.400 -0.011 0.000 1.985 37 K HA -0.070 4.215 4.320 -0.057 0.000 0.210 37 K C 2.137 178.801 176.600 0.107 0.000 1.047 37 K CA 1.674 57.969 56.287 0.014 0.000 0.932 37 K CB -0.026 32.439 32.500 -0.057 0.000 0.716 37 K HN 0.475 nan 8.250 nan 0.000 0.439 38 E N 0.407 120.736 120.200 0.214 0.000 2.021 38 E HA 0.001 4.317 4.350 -0.057 0.000 0.191 38 E C 0.760 177.389 176.600 0.048 0.000 0.971 38 E CA 0.536 57.026 56.400 0.149 0.000 0.825 38 E CB -0.158 29.631 29.700 0.147 0.000 0.788 38 E HN 0.175 nan 8.360 nan 0.000 0.460 39 I N 3.679 124.263 120.570 0.025 0.000 2.294 39 I HA 0.125 4.261 4.170 -0.057 0.000 0.295 39 I C -2.312 173.772 176.117 -0.056 0.000 1.098 39 I CA -1.839 59.443 61.300 -0.031 0.000 1.277 39 I CB 0.569 38.537 38.000 -0.053 0.000 1.434 39 I HN -0.151 nan 8.210 nan 0.000 0.498 40 P HA -0.064 nan 4.420 nan 0.000 0.265 40 P C -0.516 176.716 177.300 -0.113 0.000 1.193 40 P CA 0.249 63.303 63.100 -0.077 0.000 0.765 40 P CB 0.334 31.989 31.700 -0.076 0.000 0.823 41 H N 4.177 123.116 119.070 -0.220 0.000 2.467 41 H HA 0.336 4.857 4.556 -0.058 0.000 0.331 41 H C -2.130 173.038 175.328 -0.266 0.000 1.120 41 H CA -2.103 53.764 56.048 -0.301 0.000 1.270 41 H CB 0.598 30.133 29.762 -0.378 0.000 1.466 41 H HN 0.249 nan 8.280 nan 0.000 0.504 42 P HA 0.027 nan 4.420 nan 0.000 0.269 42 P C -0.465 176.772 177.300 -0.105 0.000 1.217 42 P CA 0.040 62.920 63.100 -0.367 0.000 0.783 42 P CB 0.499 31.907 31.700 -0.488 0.000 0.898 43 N N 0.791 119.474 118.700 -0.029 0.000 2.707 43 N HA 0.199 4.905 4.740 -0.057 0.000 0.249 43 N C -1.311 174.329 175.510 0.215 0.000 1.299 43 N CA -0.274 52.862 53.050 0.143 0.000 0.769 43 N CB 0.346 38.907 38.487 0.123 0.000 1.236 43 N HN 0.439 nan 8.380 nan 0.000 0.524 44 T N -2.355 112.366 114.554 0.278 0.000 2.888 44 T HA 0.376 4.692 4.350 -0.057 0.000 0.288 44 T C 1.170 176.120 174.700 0.418 0.000 1.063 44 T CA -0.391 61.914 62.100 0.342 0.000 1.010 44 T CB 0.990 69.980 68.868 0.204 0.000 1.214 44 T HN 0.010 nan 8.240 nan 0.000 0.533 45 T N 0.831 115.590 114.554 0.343 0.000 2.833 45 T HA -0.056 4.260 4.350 -0.057 0.000 0.269 45 T C 1.387 176.268 174.700 0.302 0.000 1.054 45 T CA 1.834 64.115 62.100 0.302 0.000 1.135 45 T CB -0.307 68.674 68.868 0.189 0.000 0.869 45 T HN 0.738 nan 8.240 nan 0.000 0.466 46 E N -0.395 119.938 120.200 0.223 0.000 2.250 46 E HA 0.122 4.437 4.350 -0.057 0.000 0.192 46 E C 0.757 177.405 176.600 0.080 0.000 0.986 46 E CA 0.486 56.961 56.400 0.126 0.000 0.849 46 E CB 0.236 29.991 29.700 0.091 0.000 0.797 46 E HN 0.583 nan 8.360 nan 0.000 0.482 47 H N 0.276 119.342 119.070 -0.007 0.000 3.018 47 H HA 0.230 4.751 4.556 -0.057 0.000 0.334 47 H C -1.146 174.203 175.328 0.035 0.000 0.983 47 H CA -0.812 55.183 56.048 -0.089 0.000 1.363 47 H CB 0.580 30.325 29.762 -0.028 0.000 1.668 47 H HN 0.194 nan 8.280 nan 0.000 0.513 48 H N 3.811 122.969 119.070 0.146 0.000 2.987 48 H HA 0.175 4.696 4.556 -0.058 0.000 0.316 48 H C -1.385 173.911 175.328 -0.053 0.000 1.380 48 H CA -1.022 55.020 56.048 -0.009 0.000 1.160 48 H CB 0.933 30.543 29.762 -0.253 0.000 1.865 48 H HN 0.287 nan 8.280 nan 0.000 0.521 49 I N 2.567 123.198 120.570 0.101 0.000 2.371 49 I HA 0.143 4.279 4.170 -0.057 0.000 0.290 49 I C 1.566 177.920 176.117 0.395 0.000 1.028 49 I CA -0.252 61.088 61.300 0.066 0.000 1.345 49 I CB 1.114 39.084 38.000 -0.050 0.000 1.407 49 I HN 0.590 nan 8.210 nan 0.000 0.501 50 R N 5.342 126.036 120.500 0.324 0.000 2.080 50 R HA 0.040 4.345 4.340 -0.057 0.000 0.222 50 R C -0.366 176.197 176.300 0.438 0.000 1.107 50 R CA 1.024 57.400 56.100 0.459 0.000 0.980 50 R CB 0.068 30.671 30.300 0.504 0.000 0.879 50 R HN 0.743 nan 8.270 nan 0.000 0.439 51 Y N -2.884 117.597 120.300 0.301 0.000 2.779 51 Y HA 0.602 5.117 4.550 -0.059 0.000 0.340 51 Y C -1.352 174.651 175.900 0.171 0.000 1.252 51 Y CA -1.611 56.463 58.100 -0.043 0.000 1.072 51 Y CB 0.930 39.369 38.460 -0.034 0.000 1.343 51 Y HN -0.213 nan 8.280 nan 0.000 0.450 52 I N 1.721 122.519 120.570 0.380 0.000 2.569 52 I HA 0.400 4.536 4.170 -0.057 0.000 0.290 52 I C -1.188 175.205 176.117 0.460 0.000 1.088 52 I CA -0.700 60.875 61.300 0.458 0.000 1.047 52 I CB 2.371 40.657 38.000 0.476 0.000 1.237 52 I HN 0.688 nan 8.210 nan 0.000 0.421 53 E N 5.159 125.602 120.200 0.405 0.000 2.227 53 E HA 0.602 4.918 4.350 -0.057 0.000 0.268 53 E C -1.484 175.116 176.600 -0.000 0.000 0.907 53 E CA -0.927 55.572 56.400 0.165 0.000 0.786 53 E CB 3.291 33.102 29.700 0.185 0.000 1.191 53 E HN 0.231 nan 8.360 nan 0.000 0.411 54 L N 2.963 123.925 121.223 -0.435 0.000 2.356 54 L HA 0.460 4.765 4.340 -0.057 0.000 0.277 54 L C -1.861 174.748 176.870 -0.435 0.000 0.996 54 L CA -0.372 54.197 54.840 -0.452 0.000 0.822 54 L CB 0.658 42.082 42.059 -1.058 0.000 1.256 54 L HN 0.459 nan 8.230 nan 0.000 0.413 55 Y N 4.473 124.799 120.300 0.044 0.000 2.549 55 Y HA 0.667 5.181 4.550 -0.059 0.000 0.339 55 Y C -0.941 175.161 175.900 0.336 0.000 1.053 55 Y CA -0.564 57.634 58.100 0.162 0.000 1.105 55 Y CB 2.016 40.558 38.460 0.136 0.000 1.258 55 Y HN 0.498 nan 8.280 nan 0.000 0.478 56 F N 3.300 123.438 119.950 0.313 0.000 2.617 56 F HA 0.533 5.030 4.527 -0.050 0.000 0.325 56 F C -2.192 173.769 175.800 0.269 0.000 1.179 56 F CA -1.540 56.606 58.000 0.243 0.000 0.965 56 F CB 1.114 40.196 39.000 0.136 0.000 1.232 56 F HN 0.329 nan 8.300 nan 0.000 0.461 57 L N 9.330 130.539 121.223 -0.023 0.000 2.277 57 L HA 0.668 4.973 4.340 -0.057 0.000 0.284 57 L C -2.603 173.932 176.870 -0.558 0.000 1.028 57 L CA -2.221 52.484 54.840 -0.224 0.000 0.835 57 L CB 0.777 42.895 42.059 0.100 0.000 1.215 57 L HN 0.343 nan 8.230 nan 0.000 0.425 58 P HA 0.029 nan 4.420 nan 0.000 0.269 58 P C -0.865 176.316 177.300 -0.198 0.000 1.209 58 P CA -0.199 62.553 63.100 -0.580 0.000 0.776 58 P CB 0.419 31.909 31.700 -0.350 0.000 0.876 59 E N 1.775 121.937 120.200 -0.064 0.000 2.585 59 E HA 0.135 4.450 4.350 -0.057 0.000 0.252 59 E C 1.128 177.709 176.600 -0.032 0.000 0.981 59 E CA 0.973 57.361 56.400 -0.021 0.000 0.943 59 E CB -0.770 28.943 29.700 0.023 0.000 0.923 59 E HN 0.759 nan 8.360 nan 0.000 0.486 60 G N 3.563 112.338 108.800 -0.042 0.000 2.179 60 G HA2 -0.306 3.619 3.960 -0.057 0.000 0.260 60 G HA3 -0.306 3.619 3.960 -0.057 0.000 0.260 60 G C 0.017 174.876 174.900 -0.069 0.000 0.977 60 G CA 0.467 45.540 45.100 -0.045 0.000 0.641 60 G HN 0.599 nan 8.290 nan 0.000 0.533 61 E N -0.308 119.835 120.200 -0.095 0.000 2.250 61 E HA 0.428 4.743 4.350 -0.057 0.000 0.265 61 E C 0.504 176.970 176.600 -0.223 0.000 1.033 61 E CA -0.853 55.473 56.400 -0.122 0.000 0.888 61 E CB 0.508 30.152 29.700 -0.092 0.000 1.151 61 E HN 0.130 nan 8.360 nan 0.000 0.412 62 N N 0.366 118.852 118.700 -0.357 0.000 2.325 62 N HA 0.092 4.798 4.740 -0.057 0.000 0.182 62 N C -0.661 174.274 175.510 -0.959 0.000 1.088 62 N CA 0.467 53.107 53.050 -0.684 0.000 0.879 62 N CB 0.440 38.363 38.487 -0.941 0.000 0.983 62 N HN 0.274 nan 8.380 nan 0.000 0.471 63 F N 0.335 120.142 119.950 -0.240 0.000 2.477 63 F HA 0.344 4.837 4.527 -0.058 0.000 0.335 63 F C 0.344 175.817 175.800 -0.544 0.000 1.130 63 F CA -1.076 56.719 58.000 -0.341 0.000 0.948 63 F CB 1.649 40.450 39.000 -0.333 0.000 1.154 63 F HN -0.350 nan 8.300 nan 0.000 0.439 64 V N 4.972 124.749 119.914 -0.227 0.000 2.811 64 V HA 0.191 4.276 4.120 -0.057 0.000 0.302 64 V C -0.941 175.014 176.094 -0.231 0.000 1.063 64 V CA -0.149 62.024 62.300 -0.213 0.000 1.088 64 V CB 0.635 32.383 31.823 -0.124 0.000 0.982 64 V HN 0.626 nan 8.190 nan 0.000 0.485 65 Y N 4.134 124.515 120.300 0.136 0.000 2.377 65 Y HA 0.426 4.940 4.550 -0.059 0.000 0.339 65 Y C 0.286 176.281 175.900 0.159 0.000 1.011 65 Y CA -0.473 57.708 58.100 0.136 0.000 1.093 65 Y CB 1.556 40.081 38.460 0.108 0.000 1.201 65 Y HN 0.586 nan 8.280 nan 0.000 0.455 66 Q N 2.032 121.965 119.800 0.222 0.000 2.295 66 Q HA 0.231 4.536 4.340 -0.057 0.000 0.259 66 Q C -0.165 175.785 176.000 -0.084 0.000 0.976 66 Q CA -0.193 55.529 55.803 -0.135 0.000 0.923 66 Q CB 1.145 29.765 28.738 -0.196 0.000 1.185 66 Q HN 0.815 nan 8.270 nan 0.000 0.410 67 V N 3.095 122.903 119.914 -0.177 0.000 2.535 67 V HA 0.256 4.342 4.120 -0.057 0.000 0.246 67 V C 0.837 176.854 176.094 -0.127 0.000 1.045 67 V CA 1.293 63.522 62.300 -0.118 0.000 1.058 67 V CB 0.302 32.023 31.823 -0.171 0.000 0.689 67 V HN 0.906 nan 8.190 nan 0.000 0.461 68 G N -0.502 108.149 108.800 -0.249 0.000 2.451 68 G HA2 0.563 4.488 3.960 -0.057 0.000 0.292 68 G HA3 0.563 4.488 3.960 -0.057 0.000 0.292 68 G C -1.553 173.382 174.900 0.058 0.000 1.427 68 G CA -0.740 44.372 45.100 0.021 0.000 0.792 68 G HN 0.176 nan 8.290 nan 0.000 0.498 69 R N -0.406 120.236 120.500 0.237 0.000 2.548 69 R HA 0.643 4.948 4.340 -0.057 0.000 0.280 69 R C -1.932 174.439 176.300 0.118 0.000 1.061 69 R CA -0.578 55.611 56.100 0.150 0.000 0.915 69 R CB 2.262 32.532 30.300 -0.050 0.000 1.210 69 R HN 0.493 nan 8.270 nan 0.000 0.442 70 V N 3.876 123.830 119.914 0.066 0.000 2.407 70 V HA 0.345 4.430 4.120 -0.057 0.000 0.291 70 V C -0.540 175.285 176.094 -0.449 0.000 1.018 70 V CA -0.720 61.470 62.300 -0.182 0.000 0.842 70 V CB 1.637 33.321 31.823 -0.232 0.000 0.996 70 V HN 0.793 nan 8.190 nan 0.000 0.426 71 E N 4.532 124.527 120.200 -0.343 0.000 2.156 71 E HA 0.486 4.801 4.350 -0.057 0.000 0.279 71 E C -1.343 175.075 176.600 -0.304 0.000 0.965 71 E CA -0.368 55.858 56.400 -0.289 0.000 0.789 71 E CB 1.647 31.311 29.700 -0.060 0.000 1.098 71 E HN 0.583 nan 8.360 nan 0.000 0.397 72 F N 1.728 121.798 119.950 0.200 0.000 2.335 72 F HA 0.154 4.645 4.527 -0.059 0.000 0.365 72 F C 1.513 177.373 175.800 0.100 0.000 1.122 72 F CA -0.644 57.433 58.000 0.129 0.000 1.151 72 F CB 0.923 40.036 39.000 0.189 0.000 1.282 72 F HN 0.447 nan 8.300 nan 0.000 0.513 73 T N -0.784 113.809 114.554 0.065 0.000 3.060 73 T HA 0.445 4.761 4.350 -0.057 0.000 0.249 73 T C 0.526 175.022 174.700 -0.340 0.000 1.079 73 T CA -0.068 62.006 62.100 -0.043 0.000 1.013 73 T CB 0.212 69.084 68.868 0.008 0.000 0.975 73 T HN 0.458 nan 8.240 nan 0.000 0.518 74 A N 1.512 123.991 122.820 -0.569 0.000 2.288 74 A HA 0.635 4.921 4.320 -0.057 0.000 0.320 74 A C -0.260 176.781 177.584 -0.905 0.000 1.217 74 A CA -0.793 50.912 52.037 -0.554 0.000 0.840 74 A CB 0.508 19.332 19.000 -0.294 0.000 1.179 74 A HN 0.571 nan 8.150 nan 0.000 0.504 75 H N 2.167 121.104 119.070 -0.222 0.000 2.767 75 H HA 0.294 4.815 4.556 -0.058 0.000 0.235 75 H C 1.237 176.372 175.328 -0.322 0.000 1.256 75 H CA 0.257 56.199 56.048 -0.177 0.000 0.957 75 H CB 0.597 30.218 29.762 -0.234 0.000 2.117 75 H HN 1.318 nan 8.280 nan 0.000 0.602 76 G N 1.803 110.137 108.800 -0.777 0.000 2.225 76 G HA2 -0.306 3.620 3.960 -0.057 0.000 0.254 76 G HA3 -0.306 3.620 3.960 -0.057 0.000 0.254 76 G C 0.497 175.267 174.900 -0.216 0.000 0.988 76 G CA 0.393 45.066 45.100 -0.711 0.000 0.625 76 G HN 0.508 nan 8.290 nan 0.000 0.527 77 E N 1.110 121.242 120.200 -0.112 0.000 2.413 77 E HA 0.488 4.804 4.350 -0.057 0.000 0.263 77 E C 0.183 176.753 176.600 -0.050 0.000 1.015 77 E CA 0.653 57.034 56.400 -0.032 0.000 0.916 77 E CB 1.416 31.124 29.700 0.013 0.000 0.947 77 E HN 1.273 nan 8.360 nan 0.000 0.440 78 S N 0.336 116.024 115.700 -0.020 0.000 2.643 78 S HA 0.215 4.651 4.470 -0.057 0.000 0.270 78 S C 0.753 175.352 174.600 -0.001 0.000 1.166 78 S CA -0.299 57.890 58.200 -0.019 0.000 0.815 78 S CB 0.743 63.928 63.200 -0.026 0.000 1.139 78 S HN 0.667 nan 8.310 nan 0.000 0.472 79 V N -0.176 119.738 119.914 -0.001 0.000 2.867 79 V HA 0.069 4.154 4.120 -0.057 0.000 0.260 79 V C 1.198 177.297 176.094 0.009 0.000 1.099 79 V CA 1.692 63.995 62.300 0.005 0.000 1.122 79 V CB -1.260 30.566 31.823 0.003 0.000 0.708 79 V HN 0.746 nan 8.190 nan 0.000 0.490 80 N N 1.411 120.116 118.700 0.008 0.000 2.322 80 N HA 0.401 5.107 4.740 -0.057 0.000 0.194 80 N C 0.816 176.337 175.510 0.018 0.000 1.126 80 N CA 1.058 54.115 53.050 0.012 0.000 0.845 80 N CB 0.793 39.286 38.487 0.011 0.000 0.976 80 N HN 0.862 nan 8.380 nan 0.000 0.475 81 G N 0.702 109.514 108.800 0.020 0.000 2.479 81 G HA2 -0.123 3.803 3.960 -0.057 0.000 0.686 81 G HA3 -0.123 3.803 3.960 -0.057 0.000 0.686 81 G C -3.146 171.776 174.900 0.036 0.000 1.295 81 G CA -1.121 43.996 45.100 0.029 0.000 0.922 81 G HN -0.074 nan 8.290 nan 0.000 0.582 82 P HA 0.231 nan 4.420 nan 0.000 0.271 82 P C 0.280 177.631 177.300 0.085 0.000 1.218 82 P CA 0.468 63.610 63.100 0.070 0.000 0.780 82 P CB 0.020 31.770 31.700 0.082 0.000 0.901 83 N N -0.182 118.583 118.700 0.109 0.000 2.738 83 N HA -0.163 4.542 4.740 -0.057 0.000 0.249 83 N C 0.275 175.865 175.510 0.133 0.000 1.047 83 N CA 1.170 54.329 53.050 0.182 0.000 0.707 83 N CB -1.961 36.653 38.487 0.212 0.000 0.937 83 N HN 0.654 nan 8.380 nan 0.000 0.545 84 T N -6.064 108.524 114.554 0.056 0.000 3.016 84 T HA 0.136 4.452 4.350 -0.057 0.000 0.271 84 T C 1.514 176.220 174.700 0.009 0.000 0.968 84 T CA 0.266 62.392 62.100 0.043 0.000 0.891 84 T CB 0.186 69.072 68.868 0.030 0.000 1.149 84 T HN 0.262 nan 8.240 nan 0.000 0.524 85 S N 1.895 117.564 115.700 -0.052 0.000 2.461 85 S HA 0.031 4.466 4.470 -0.057 0.000 0.228 85 S C 1.060 175.621 174.600 -0.064 0.000 1.005 85 S CA 1.041 59.191 58.200 -0.083 0.000 0.942 85 S CB -0.654 62.456 63.200 -0.151 0.000 0.776 85 S HN 0.480 nan 8.310 nan 0.000 0.514 86 D N -0.574 119.815 120.400 -0.019 0.000 3.012 86 D HA -0.147 4.459 4.640 -0.057 0.000 0.222 86 D C -0.975 175.353 176.300 0.047 0.000 1.167 86 D CA 0.886 54.956 54.000 0.117 0.000 0.854 86 D CB -1.680 39.171 40.800 0.084 0.000 1.107 86 D HN 0.375 nan 8.370 nan 0.000 0.421 87 V N 1.832 121.617 119.914 -0.214 0.000 2.380 87 V HA 0.521 4.607 4.120 -0.057 0.000 0.286 87 V C -0.476 175.371 176.094 -0.412 0.000 1.015 87 V CA -0.644 61.544 62.300 -0.186 0.000 0.834 87 V CB 1.000 32.725 31.823 -0.164 0.000 1.009 87 V HN 0.097 nan 8.190 nan 0.000 0.428 88 Y N 1.350 121.622 120.300 -0.045 0.000 2.462 88 Y HA 0.605 5.120 4.550 -0.058 0.000 0.346 88 Y C 0.559 176.417 175.900 -0.070 0.000 0.976 88 Y CA -0.862 57.201 58.100 -0.063 0.000 1.044 88 Y CB 2.414 40.866 38.460 -0.014 0.000 1.230 88 Y HN 0.439 nan 8.280 nan 0.000 0.455 89 T N 3.481 118.054 114.554 0.032 0.000 2.770 89 T HA 0.242 4.558 4.350 -0.057 0.000 0.297 89 T C -0.379 174.322 174.700 0.003 0.000 0.997 89 T CA -0.910 61.210 62.100 0.034 0.000 0.949 89 T CB 0.361 69.264 68.868 0.058 0.000 0.941 89 T HN 0.351 nan 8.240 nan 0.000 0.457 90 E N 4.372 124.534 120.200 -0.064 0.000 2.373 90 E HA 0.131 4.447 4.350 -0.057 0.000 0.267 90 E C -1.953 174.284 176.600 -0.606 0.000 1.032 90 E CA -2.509 53.769 56.400 -0.203 0.000 0.889 90 E CB 0.687 30.314 29.700 -0.123 0.000 0.984 90 E HN 0.337 nan 8.360 nan 0.000 0.425 91 P HA 0.160 nan 4.420 nan 0.000 0.232 91 P C -0.387 176.464 177.300 -0.749 0.000 1.738 91 P CA 0.365 62.643 63.100 -1.369 0.000 0.948 91 P CB -0.455 30.861 31.700 -0.641 0.000 1.943 92 I N 0.803 121.033 120.570 -0.567 0.000 2.410 92 I HA 0.528 4.664 4.170 -0.057 0.000 0.286 92 I C 0.013 176.074 176.117 -0.094 0.000 1.009 92 I CA -0.916 60.227 61.300 -0.261 0.000 1.111 92 I CB 2.126 40.013 38.000 -0.189 0.000 1.262 92 I HN 0.033 nan 8.210 nan 0.000 0.443 93 A N 6.296 129.027 122.820 -0.149 0.000 2.342 93 A HA 0.847 5.133 4.320 -0.057 0.000 0.323 93 A C -1.562 175.724 177.584 -0.497 0.000 1.125 93 A CA -0.354 51.595 52.037 -0.146 0.000 0.785 93 A CB 0.748 19.791 19.000 0.071 0.000 1.221 93 A HN 0.560 nan 8.150 nan 0.000 0.463 94 Y N 0.470 120.546 120.300 -0.373 0.000 2.409 94 Y HA 0.692 5.203 4.550 -0.064 0.000 0.343 94 Y C -0.842 174.752 175.900 -0.510 0.000 0.973 94 Y CA -1.127 56.816 58.100 -0.261 0.000 1.064 94 Y CB 1.618 40.007 38.460 -0.119 0.000 1.207 94 Y HN 0.529 nan 8.280 nan 0.000 0.452 95 F N 1.349 121.391 119.950 0.155 0.000 2.529 95 F HA 0.614 5.103 4.527 -0.063 0.000 0.320 95 F C -0.692 175.142 175.800 0.058 0.000 1.118 95 F CA -1.259 56.790 58.000 0.082 0.000 0.915 95 F CB 1.773 40.797 39.000 0.038 0.000 1.161 95 F HN 0.083 nan 8.300 nan 0.000 0.445 96 V N 4.930 124.961 119.914 0.196 0.000 2.311 96 V HA 0.351 4.437 4.120 -0.057 0.000 0.275 96 V C -0.617 175.525 176.094 0.081 0.000 1.022 96 V CA -0.527 61.839 62.300 0.111 0.000 0.830 96 V CB 1.230 33.091 31.823 0.065 0.000 1.012 96 V HN 0.557 nan 8.190 nan 0.000 0.452 97 L N 5.360 126.607 121.223 0.041 0.000 2.295 97 L HA 0.585 4.891 4.340 -0.057 0.000 0.285 97 L C -0.123 176.727 176.870 -0.033 0.000 1.035 97 L CA -0.146 54.686 54.840 -0.015 0.000 0.806 97 L CB 1.319 43.322 42.059 -0.094 0.000 1.214 97 L HN 0.573 nan 8.230 nan 0.000 0.426 98 K N 3.543 123.929 120.400 -0.023 0.000 2.292 98 K HA 0.600 4.886 4.320 -0.057 0.000 0.270 98 K C -0.994 175.593 176.600 -0.022 0.000 1.062 98 K CA -0.180 56.095 56.287 -0.019 0.000 0.916 98 K CB 0.733 33.228 32.500 -0.008 0.000 1.166 98 K HN 0.789 nan 8.250 nan 0.000 0.458 99 T N 2.179 116.716 114.554 -0.029 0.000 2.893 99 T HA 0.262 4.578 4.350 -0.057 0.000 0.337 99 T C -0.620 174.081 174.700 0.000 0.000 1.587 99 T CA -0.674 61.426 62.100 -0.001 0.000 1.066 99 T CB 1.148 70.026 68.868 0.017 0.000 1.414 99 T HN 0.625 nan 8.240 nan 0.000 0.488 100 K N 1.120 121.542 120.400 0.036 0.000 2.374 100 K HA 0.272 4.558 4.320 -0.057 0.000 0.202 100 K C 0.400 177.040 176.600 0.066 0.000 1.040 100 K CA -0.193 56.116 56.287 0.036 0.000 1.085 100 K CB 0.620 33.140 32.500 0.034 0.000 0.873 100 K HN 0.358 nan 8.250 nan 0.000 0.539 101 K N 1.294 121.767 120.400 0.122 0.000 2.102 101 K HA 0.230 4.516 4.320 -0.057 0.000 0.244 101 K C -0.026 176.712 176.600 0.229 0.000 1.021 101 K CA -0.018 56.385 56.287 0.194 0.000 0.913 101 K CB 0.903 33.575 32.500 0.288 0.000 1.062 101 K HN -0.141 nan 8.250 nan 0.000 0.485 102 K N -0.450 120.093 120.400 0.237 0.000 2.306 102 K HA 0.657 4.943 4.320 -0.057 0.000 0.236 102 K C -0.164 176.626 176.600 0.317 0.000 1.013 102 K CA -0.917 55.496 56.287 0.211 0.000 0.857 102 K CB 2.036 34.602 32.500 0.109 0.000 1.214 102 K HN 0.799 nan 8.250 nan 0.000 0.449 103 G N 0.528 109.504 108.800 0.293 0.000 2.513 103 G HA2 0.104 4.030 3.960 -0.057 0.000 0.182 103 G HA3 0.104 4.030 3.960 -0.057 0.000 0.182 103 G C -1.827 173.189 174.900 0.193 0.000 1.190 103 G CA -0.654 44.591 45.100 0.242 0.000 0.987 103 G HN 0.400 nan 8.290 nan 0.000 0.479 104 K N 0.137 120.634 120.400 0.163 0.000 2.397 104 K HA 0.754 5.039 4.320 -0.057 0.000 0.253 104 K C -0.953 175.638 176.600 -0.016 0.000 0.932 104 K CA -0.620 55.640 56.287 -0.045 0.000 0.795 104 K CB 1.502 33.851 32.500 -0.251 0.000 1.159 104 K HN 0.407 nan 8.250 nan 0.000 0.424 105 L N 4.909 126.058 121.223 -0.124 0.000 2.309 105 L HA 0.483 4.788 4.340 -0.057 0.000 0.282 105 L C -1.043 175.731 176.870 -0.160 0.000 1.036 105 L CA -0.926 53.901 54.840 -0.023 0.000 0.806 105 L CB 0.803 42.825 42.059 -0.062 0.000 1.220 105 L HN 0.627 nan 8.230 nan 0.000 0.429 106 Y N 1.278 121.675 120.300 0.161 0.000 2.485 106 Y HA 0.723 5.242 4.550 -0.052 0.000 0.345 106 Y C 0.118 176.135 175.900 0.196 0.000 0.998 106 Y CA -0.932 57.263 58.100 0.157 0.000 1.059 106 Y CB 2.032 40.570 38.460 0.129 0.000 1.234 106 Y HN 0.532 nan 8.280 nan 0.000 0.461 107 A N 2.800 125.820 122.820 0.332 0.000 2.343 107 A HA 0.780 5.066 4.320 -0.057 0.000 0.316 107 A C -1.987 175.787 177.584 0.317 0.000 1.104 107 A CA -0.644 51.565 52.037 0.286 0.000 0.768 107 A CB 1.167 20.289 19.000 0.202 0.000 1.213 107 A HN 0.651 nan 8.150 nan 0.000 0.456 108 L N 2.731 124.173 121.223 0.365 0.000 2.376 108 L HA 0.741 5.046 4.340 -0.057 0.000 0.275 108 L C -0.008 177.082 176.870 0.368 0.000 0.987 108 L CA 0.187 55.239 54.840 0.354 0.000 0.828 108 L CB 1.855 44.145 42.059 0.386 0.000 1.249 108 L HN 0.825 nan 8.230 nan 0.000 0.409 109 S N 3.523 119.405 115.700 0.303 0.000 2.599 109 S HA 0.729 5.164 4.470 -0.057 0.000 0.294 109 S C -1.237 173.446 174.600 0.138 0.000 1.094 109 S CA -0.655 57.659 58.200 0.191 0.000 0.931 109 S CB 1.764 65.083 63.200 0.199 0.000 1.093 109 S HN 0.558 nan 8.310 nan 0.000 0.488 110 Y N 0.651 120.750 120.300 -0.336 0.000 2.373 110 Y HA 0.600 5.115 4.550 -0.058 0.000 0.336 110 Y C -0.608 175.238 175.900 -0.090 0.000 0.979 110 Y CA -1.244 56.707 58.100 -0.249 0.000 1.080 110 Y CB 1.419 39.525 38.460 -0.589 0.000 1.190 110 Y HN 1.158 nan 8.280 nan 0.000 0.446 111 C N 7.356 126.359 119.300 -0.495 0.000 2.358 111 C HA 0.302 4.728 4.460 -0.057 0.000 0.342 111 C C 1.354 175.843 174.990 -0.833 0.000 1.234 111 C CA -0.279 58.517 59.018 -0.370 0.000 1.969 111 C CB -0.044 27.757 27.740 0.101 0.000 2.346 111 C HN 1.035 nan 8.230 nan 0.000 0.525 112 N N 3.991 122.378 118.700 -0.522 0.000 2.443 112 N HA -0.147 4.558 4.740 -0.057 0.000 0.184 112 N C 0.949 176.267 175.510 -0.320 0.000 1.037 112 N CA 2.222 55.009 53.050 -0.438 0.000 0.896 112 N CB -0.326 37.905 38.487 -0.427 0.000 0.959 112 N HN 0.922 nan 8.380 nan 0.000 0.442 113 I N -5.113 115.262 120.570 -0.325 0.000 4.526 113 I HA 0.319 4.455 4.170 -0.057 0.000 0.330 113 I C 0.250 176.144 176.117 -0.372 0.000 1.323 113 I CA -0.356 60.724 61.300 -0.368 0.000 1.218 113 I CB -0.009 37.664 38.000 -0.544 0.000 1.233 113 I HN -0.143 nan 8.210 nan 0.000 0.430 114 H N 2.083 121.112 119.070 -0.068 0.000 2.486 114 H HA 0.544 5.066 4.556 -0.057 0.000 0.284 114 H C 1.214 176.566 175.328 0.040 0.000 1.103 114 H CA 0.350 56.401 56.048 0.006 0.000 1.089 114 H CB 0.528 30.276 29.762 -0.023 0.000 1.603 114 H HN 0.545 nan 8.280 nan 0.000 0.557 115 G N 0.824 109.644 108.800 0.033 0.000 2.645 115 G HA2 -0.310 3.615 3.960 -0.057 0.000 0.246 115 G HA3 -0.310 3.615 3.960 -0.057 0.000 0.246 115 G C -0.397 174.609 174.900 0.177 0.000 1.322 115 G CA -0.501 44.657 45.100 0.097 0.000 0.898 115 G HN 0.211 nan 8.290 nan 0.000 0.573 116 L N -0.801 120.492 121.223 0.116 0.000 2.375 116 L HA 0.687 4.993 4.340 -0.057 0.000 0.271 116 L C -0.123 176.649 176.870 -0.163 0.000 1.107 116 L CA -0.388 54.536 54.840 0.139 0.000 0.806 116 L CB 1.123 43.252 42.059 0.116 0.000 1.146 116 L HN 0.593 nan 8.230 nan 0.000 0.447 117 W N 1.126 122.482 121.300 0.093 0.000 3.032 117 W HA 0.533 5.158 4.660 -0.058 0.000 0.335 117 W C -0.529 176.058 176.519 0.112 0.000 1.154 117 W CA -0.449 56.947 57.345 0.086 0.000 1.204 117 W CB 1.672 31.184 29.460 0.088 0.000 1.416 117 W HN 0.449 nan 8.180 nan 0.000 0.521 118 E N 1.455 121.854 120.200 0.332 0.000 2.446 118 E HA 0.769 5.084 4.350 -0.057 0.000 0.276 118 E C -1.476 175.278 176.600 0.257 0.000 0.969 118 E CA -1.027 55.529 56.400 0.260 0.000 0.800 118 E CB 2.632 32.439 29.700 0.177 0.000 1.341 118 E HN 0.242 nan 8.360 nan 0.000 0.460 119 N N -0.301 118.537 118.700 0.230 0.000 3.127 119 N HA 0.236 4.942 4.740 -0.057 0.000 0.239 119 N C -2.157 173.454 175.510 0.168 0.000 1.407 119 N CA -0.362 52.804 53.050 0.193 0.000 0.891 119 N CB 1.980 40.569 38.487 0.169 0.000 1.447 119 N HN 0.757 nan 8.380 nan 0.000 0.507 120 E N -0.362 119.899 120.200 0.102 0.000 2.430 120 E HA 0.713 5.029 4.350 -0.057 0.000 0.279 120 E C -1.660 174.932 176.600 -0.013 0.000 1.003 120 E CA -0.895 55.498 56.400 -0.012 0.000 0.801 120 E CB 2.257 31.873 29.700 -0.139 0.000 1.313 120 E HN 0.227 nan 8.360 nan 0.000 0.459 121 V N 0.425 120.305 119.914 -0.057 0.000 3.120 121 V HA 0.415 4.501 4.120 -0.057 0.000 0.303 121 V C -1.154 174.934 176.094 -0.010 0.000 1.238 121 V CA -0.370 61.941 62.300 0.019 0.000 1.008 121 V CB 2.581 34.469 31.823 0.108 0.000 1.064 121 V HN 0.894 nan 8.190 nan 0.000 0.434 122 T N 5.619 120.200 114.554 0.045 0.000 2.832 122 T HA 0.408 4.723 4.350 -0.057 0.000 0.296 122 T C -0.457 174.279 174.700 0.059 0.000 0.968 122 T CA 0.126 62.248 62.100 0.037 0.000 1.107 122 T CB 0.785 69.687 68.868 0.057 0.000 0.916 122 T HN 0.559 nan 8.240 nan 0.000 0.517 123 L N 4.724 125.919 121.223 -0.048 0.000 2.259 123 L HA 0.419 4.724 4.340 -0.057 0.000 0.288 123 L C 0.254 177.094 176.870 -0.050 0.000 1.051 123 L CA -0.122 54.563 54.840 -0.257 0.000 0.824 123 L CB -0.120 41.704 42.059 -0.391 0.000 1.206 123 L HN 0.602 nan 8.230 nan 0.000 0.429 124 E N 0.000 120.252 120.200 0.087 0.000 2.725 124 E HA 0.000 4.316 4.350 -0.057 0.000 0.291 124 E CA 0.000 56.465 56.400 0.108 0.000 0.976 124 E CB 0.000 29.794 29.700 0.156 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440