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 3lbb_1_A DATA FIRST_RESID 4 DATA SEQUENCE NHLHEIRVFE NFDMVSFEKG HVIVTTEVVD KSLNYYGFAH GGYIFTLCDQ DATA SEQUENCE ISGLVSISTG FDAVTLQSSI NYLKSGKLGD TLLIDGRCVH DGRTTKVVDV DATA SEQUENCE TVTNQLKQEV AKATFTMFVT GKRK 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.554 175.510 0.073 0.000 1.280 4 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 4 N CB 0.000 38.540 38.487 0.089 0.000 1.341 5 H N 1.644 120.808 119.070 0.157 0.000 2.403 5 H HA 0.310 4.865 4.556 -0.001 0.000 0.298 5 H C 0.556 175.975 175.328 0.153 0.000 1.059 5 H CA 0.265 56.454 56.048 0.234 0.000 1.363 5 H CB 0.423 30.296 29.762 0.186 0.000 1.410 5 H HN 0.187 nan 8.280 nan 0.000 0.528 6 L N 2.467 123.556 121.223 -0.224 0.000 2.307 6 L HA 0.327 4.667 4.340 -0.001 0.000 0.282 6 L C -0.473 176.322 176.870 -0.126 0.000 1.051 6 L CA -0.601 54.138 54.840 -0.169 0.000 0.804 6 L CB 1.214 43.175 42.059 -0.163 0.000 1.197 6 L HN 0.486 nan 8.230 nan 0.000 0.431 7 H N -0.342 118.629 119.070 -0.165 0.000 3.042 7 H HA 0.352 4.907 4.556 -0.001 0.000 0.346 7 H C -1.111 174.138 175.328 -0.131 0.000 1.294 7 H CA -1.061 54.900 56.048 -0.145 0.000 1.141 7 H CB 0.928 30.603 29.762 -0.144 0.000 1.872 7 H HN 0.498 nan 8.280 nan 0.000 0.541 8 E N 1.434 121.626 120.200 -0.012 0.000 2.413 8 E HA 0.302 4.652 4.350 -0.001 0.000 0.263 8 E C -0.853 175.748 176.600 0.002 0.000 1.015 8 E CA -0.163 56.213 56.400 -0.040 0.000 0.916 8 E CB 0.607 30.303 29.700 -0.007 0.000 0.947 8 E HN 0.503 nan 8.360 nan 0.000 0.440 9 I N 3.343 123.868 120.570 -0.075 0.000 2.730 9 I HA 0.430 4.600 4.170 -0.001 0.000 0.298 9 I C -0.292 175.831 176.117 0.009 0.000 1.089 9 I CA -0.714 60.556 61.300 -0.049 0.000 1.041 9 I CB 1.994 39.875 38.000 -0.199 0.000 1.235 9 I HN 0.481 nan 8.210 nan 0.000 0.423 10 R N 3.963 124.497 120.500 0.057 0.000 2.807 10 R HA 0.883 5.222 4.340 -0.001 0.000 0.276 10 R C -1.655 174.766 176.300 0.201 0.000 0.979 10 R CA -1.007 55.157 56.100 0.106 0.000 0.928 10 R CB 2.679 33.032 30.300 0.088 0.000 1.191 10 R HN 0.283 nan 8.270 nan 0.000 0.471 11 V N 1.899 121.941 119.914 0.215 0.000 2.841 11 V HA 0.413 4.532 4.120 -0.001 0.000 0.310 11 V C -0.509 175.743 176.094 0.263 0.000 1.090 11 V CA -0.815 61.606 62.300 0.203 0.000 0.930 11 V CB 1.481 33.348 31.823 0.074 0.000 1.014 11 V HN 0.839 nan 8.190 nan 0.000 0.425 12 F N 0.750 120.835 119.950 0.224 0.000 3.080 12 F HA -0.194 4.333 4.527 -0.001 0.000 0.292 12 F C 1.409 177.391 175.800 0.304 0.000 0.891 12 F CA 1.009 59.169 58.000 0.266 0.000 1.086 12 F CB -1.589 37.496 39.000 0.143 0.000 1.095 12 F HN 0.755 nan 8.300 nan 0.000 0.633 13 E N -0.038 120.363 120.200 0.336 0.000 2.347 13 E HA -0.094 4.256 4.350 -0.001 0.000 0.196 13 E C 0.753 177.448 176.600 0.159 0.000 1.008 13 E CA 1.125 57.657 56.400 0.219 0.000 0.852 13 E CB -0.042 29.739 29.700 0.134 0.000 0.783 13 E HN 0.782 nan 8.360 nan 0.000 0.505 14 N N -0.410 118.408 118.700 0.197 0.000 2.494 14 N HA 0.481 5.220 4.740 -0.001 0.000 0.270 14 N C -0.992 174.653 175.510 0.225 0.000 1.285 14 N CA -0.947 52.114 53.050 0.019 0.000 0.812 14 N CB 1.086 39.567 38.487 -0.010 0.000 1.557 14 N HN -0.052 nan 8.380 nan 0.000 0.487 15 F N -2.881 117.167 119.950 0.163 0.000 2.799 15 F HA 0.628 5.155 4.527 -0.001 0.000 0.316 15 F C -2.112 173.752 175.800 0.107 0.000 1.155 15 F CA -0.955 57.159 58.000 0.190 0.000 0.916 15 F CB 1.389 40.572 39.000 0.305 0.000 1.294 15 F HN 0.482 nan 8.300 nan 0.000 0.447 16 D N 1.925 122.529 120.400 0.340 0.000 2.575 16 D HA 0.373 5.013 4.640 -0.001 0.000 0.250 16 D C -1.248 175.189 176.300 0.228 0.000 1.279 16 D CA -0.364 53.770 54.000 0.224 0.000 0.925 16 D CB 1.810 42.676 40.800 0.109 0.000 1.261 16 D HN 0.805 nan 8.370 nan 0.000 0.567 17 M N 5.248 124.980 119.600 0.219 0.000 2.429 17 M HA 0.178 4.657 4.480 -0.001 0.000 0.334 17 M C -0.484 175.869 176.300 0.088 0.000 1.560 17 M CA 0.138 55.515 55.300 0.129 0.000 1.291 17 M CB 0.514 33.165 32.600 0.086 0.000 1.754 17 M HN 0.306 nan 8.290 nan 0.000 0.456 18 V N 2.881 122.839 119.914 0.073 0.000 2.273 18 V HA 0.051 4.171 4.120 -0.001 0.000 0.242 18 V C 0.865 176.977 176.094 0.030 0.000 1.035 18 V CA 1.625 63.953 62.300 0.046 0.000 1.013 18 V CB -0.165 31.679 31.823 0.035 0.000 0.652 18 V HN 0.953 nan 8.190 nan 0.000 0.452 19 S N -1.479 114.228 115.700 0.012 0.000 2.564 19 S HA 0.672 5.141 4.470 -0.001 0.000 0.274 19 S C -1.277 173.361 174.600 0.063 0.000 1.124 19 S CA -0.500 57.707 58.200 0.012 0.000 0.869 19 S CB 2.400 65.567 63.200 -0.056 0.000 1.105 19 S HN 0.144 nan 8.310 nan 0.000 0.472 20 F N 0.903 120.804 119.950 -0.082 0.000 2.716 20 F HA 0.578 5.104 4.527 -0.001 0.000 0.354 20 F C -0.563 175.208 175.800 -0.048 0.000 1.168 20 F CA -0.075 57.881 58.000 -0.073 0.000 1.045 20 F CB 0.980 39.945 39.000 -0.060 0.000 1.311 20 F HN 0.827 nan 8.300 nan 0.000 0.477 21 E N 3.284 123.266 120.200 -0.364 0.000 2.416 21 E HA 0.246 4.595 4.350 -0.001 0.000 0.273 21 E C -1.300 175.123 176.600 -0.295 0.000 0.935 21 E CA -1.464 54.816 56.400 -0.201 0.000 0.784 21 E CB 2.166 31.829 29.700 -0.061 0.000 1.301 21 E HN 0.360 nan 8.360 nan 0.000 0.454 22 K N 0.629 120.937 120.400 -0.153 0.000 2.437 22 K HA -0.019 4.300 4.320 -0.001 0.000 0.277 22 K C 0.609 177.149 176.600 -0.100 0.000 1.073 22 K CA 1.299 57.511 56.287 -0.125 0.000 1.105 22 K CB -0.231 32.237 32.500 -0.053 0.000 0.881 22 K HN 0.792 nan 8.250 nan 0.000 0.475 23 G N 3.419 112.146 108.800 -0.123 0.000 2.187 23 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.261 23 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.261 23 G C -0.195 174.699 174.900 -0.010 0.000 1.000 23 G CA 0.836 45.894 45.100 -0.070 0.000 0.718 23 G HN 0.900 nan 8.290 nan 0.000 0.519 24 H N -1.691 117.254 119.070 -0.207 0.000 3.240 24 H HA 0.461 5.017 4.556 -0.001 0.000 0.329 24 H C -1.524 173.691 175.328 -0.188 0.000 1.024 24 H CA -0.553 55.402 56.048 -0.154 0.000 1.487 24 H CB 1.674 31.376 29.762 -0.100 0.000 1.909 24 H HN 0.161 nan 8.280 nan 0.000 0.465 25 V N 7.199 126.974 119.914 -0.233 0.000 2.638 25 V HA 0.405 4.525 4.120 -0.001 0.000 0.306 25 V C -0.116 175.865 176.094 -0.187 0.000 1.052 25 V CA -0.592 61.567 62.300 -0.236 0.000 0.885 25 V CB 2.047 33.795 31.823 -0.126 0.000 0.999 25 V HN 0.573 nan 8.190 nan 0.000 0.424 26 I N 4.575 125.046 120.570 -0.166 0.000 2.436 26 I HA 0.670 4.839 4.170 -0.001 0.000 0.289 26 I C -0.889 175.234 176.117 0.010 0.000 1.010 26 I CA -0.787 60.465 61.300 -0.081 0.000 1.098 26 I CB 2.102 40.032 38.000 -0.116 0.000 1.266 26 I HN 0.282 nan 8.210 nan 0.000 0.434 27 V N 3.857 123.803 119.914 0.053 0.000 2.789 27 V HA 0.542 4.662 4.120 -0.001 0.000 0.311 27 V C 0.004 176.177 176.094 0.131 0.000 1.073 27 V CA -0.582 61.786 62.300 0.114 0.000 0.921 27 V CB 2.385 34.301 31.823 0.155 0.000 1.009 27 V HN 0.851 nan 8.190 nan 0.000 0.426 28 T N -0.108 114.536 114.554 0.151 0.000 2.945 28 T HA 0.830 5.179 4.350 -0.001 0.000 0.286 28 T C -0.380 174.431 174.700 0.186 0.000 1.025 28 T CA -0.623 61.561 62.100 0.139 0.000 1.039 28 T CB 2.037 70.967 68.868 0.103 0.000 1.068 28 T HN 0.835 nan 8.240 nan 0.000 0.497 29 T N -0.127 114.515 114.554 0.148 0.000 2.821 29 T HA 0.461 4.810 4.350 -0.001 0.000 0.306 29 T C -2.021 172.759 174.700 0.132 0.000 1.313 29 T CA -0.717 61.481 62.100 0.163 0.000 1.012 29 T CB 2.028 70.978 68.868 0.138 0.000 1.298 29 T HN 0.936 nan 8.240 nan 0.000 0.502 30 E N 2.304 122.579 120.200 0.124 0.000 2.176 30 E HA 0.571 4.920 4.350 -0.001 0.000 0.267 30 E C -0.813 175.848 176.600 0.101 0.000 0.893 30 E CA -0.767 55.691 56.400 0.098 0.000 0.761 30 E CB 1.501 31.237 29.700 0.060 0.000 1.133 30 E HN 0.479 nan 8.360 nan 0.000 0.409 31 V N 5.364 125.331 119.914 0.088 0.000 2.493 31 V HA 0.054 4.174 4.120 -0.001 0.000 0.292 31 V C 0.634 176.699 176.094 -0.047 0.000 1.016 31 V CA 0.222 62.522 62.300 0.000 0.000 1.097 31 V CB 0.035 31.858 31.823 -0.000 0.000 0.947 31 V HN 0.525 nan 8.190 nan 0.000 0.479 32 V N 1.861 121.717 119.914 -0.097 0.000 3.182 32 V HA 0.580 4.699 4.120 -0.001 0.000 0.311 32 V C 0.997 177.027 176.094 -0.107 0.000 1.221 32 V CA -0.271 61.985 62.300 -0.074 0.000 1.060 32 V CB 1.615 33.419 31.823 -0.031 0.000 1.164 32 V HN 0.572 nan 8.190 nan 0.000 0.466 33 D N 0.115 120.470 120.400 -0.076 0.000 2.104 33 D HA -0.143 4.496 4.640 -0.001 0.000 0.194 33 D C 1.602 177.847 176.300 -0.090 0.000 0.994 33 D CA 1.623 55.574 54.000 -0.081 0.000 0.830 33 D CB 0.101 40.865 40.800 -0.060 0.000 0.959 33 D HN 0.524 nan 8.370 nan 0.000 0.452 34 K N 0.157 120.515 120.400 -0.070 0.000 2.525 34 K HA 0.141 4.461 4.320 -0.001 0.000 0.192 34 K C 1.697 178.244 176.600 -0.089 0.000 1.029 34 K CA 0.116 56.374 56.287 -0.048 0.000 1.029 34 K CB 0.172 32.667 32.500 -0.008 0.000 0.814 34 K HN 0.113 nan 8.250 nan 0.000 0.503 35 S N 0.510 116.072 115.700 -0.230 0.000 2.489 35 S HA 0.089 4.559 4.470 -0.001 0.000 0.228 35 S C 0.965 175.363 174.600 -0.337 0.000 0.995 35 S CA 0.204 58.051 58.200 -0.589 0.000 0.934 35 S CB 0.032 62.584 63.200 -1.080 0.000 0.771 35 S HN 0.185 nan 8.310 nan 0.000 0.522 36 L N 2.856 123.992 121.223 -0.145 0.000 2.399 36 L HA 0.378 4.717 4.340 -0.001 0.000 0.266 36 L C 0.411 177.346 176.870 0.109 0.000 1.114 36 L CA -0.944 53.878 54.840 -0.029 0.000 0.804 36 L CB 0.368 42.381 42.059 -0.077 0.000 1.146 36 L HN 0.195 nan 8.230 nan 0.000 0.451 37 N N 0.116 118.925 118.700 0.182 0.000 2.448 37 N HA 0.083 4.822 4.740 -0.001 0.000 0.274 37 N C 0.723 176.256 175.510 0.038 0.000 1.239 37 N CA -0.365 52.816 53.050 0.218 0.000 0.982 37 N CB 0.020 38.611 38.487 0.172 0.000 1.199 37 N HN 0.597 nan 8.380 nan 0.000 0.576 38 Y N -2.534 117.699 120.300 -0.112 0.000 2.193 38 Y HA -0.205 4.344 4.550 -0.001 0.000 0.285 38 Y C 0.950 176.610 175.900 -0.401 0.000 1.166 38 Y CA 0.810 58.682 58.100 -0.379 0.000 1.181 38 Y CB -0.818 37.352 38.460 -0.484 0.000 0.976 38 Y HN 0.388 nan 8.280 nan 0.000 0.520 39 Y N 1.044 121.521 120.300 0.296 0.000 2.553 39 Y HA 0.274 4.823 4.550 -0.001 0.000 0.303 39 Y C 1.898 177.724 175.900 -0.122 0.000 1.194 39 Y CA 0.161 58.356 58.100 0.157 0.000 1.305 39 Y CB -0.314 38.360 38.460 0.356 0.000 1.045 39 Y HN 0.386 nan 8.280 nan 0.000 0.514 40 G N -0.949 107.813 108.800 -0.064 0.000 2.159 40 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.256 40 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.256 40 G C -0.105 174.507 174.900 -0.479 0.000 0.977 40 G CA -0.077 44.847 45.100 -0.293 0.000 0.652 40 G HN 0.264 nan 8.290 nan 0.000 0.531 41 F N 0.689 120.700 119.950 0.102 0.000 2.497 41 F HA 0.787 5.313 4.527 -0.001 0.000 0.331 41 F C 0.890 176.722 175.800 0.054 0.000 1.060 41 F CA -0.733 57.311 58.000 0.073 0.000 0.989 41 F CB 1.202 40.255 39.000 0.089 0.000 1.245 41 F HN 0.260 nan 8.300 nan 0.000 0.486 42 A N 0.553 123.527 122.820 0.256 0.000 2.546 42 A HA 0.054 4.374 4.320 -0.001 0.000 0.243 42 A C -0.379 177.356 177.584 0.251 0.000 1.063 42 A CA -0.031 52.091 52.037 0.143 0.000 0.757 42 A CB -0.806 18.328 19.000 0.223 0.000 0.991 42 A HN 0.875 nan 8.150 nan 0.000 0.503 43 H N 1.812 120.966 119.070 0.139 0.000 2.848 43 H HA 0.311 4.867 4.556 -0.001 0.000 0.341 43 H C 1.583 177.052 175.328 0.234 0.000 1.060 43 H CA 1.019 57.170 56.048 0.170 0.000 1.444 43 H CB 1.037 30.878 29.762 0.131 0.000 1.446 43 H HN 0.669 nan 8.280 nan 0.000 0.583 44 G N 2.840 111.629 108.800 -0.018 0.000 2.450 44 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.220 44 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.220 44 G C 1.667 176.825 174.900 0.430 0.000 1.130 44 G CA 0.553 45.674 45.100 0.035 0.000 0.760 44 G HN 0.765 nan 8.290 nan 0.000 0.557 45 G N -0.161 109.000 108.800 0.601 0.000 2.408 45 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.217 45 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.217 45 G C 1.586 176.729 174.900 0.405 0.000 1.150 45 G CA 1.056 46.425 45.100 0.450 0.000 0.776 45 G HN 0.490 nan 8.290 nan 0.000 0.542 46 Y N 1.210 121.673 120.300 0.272 0.000 2.145 46 Y HA -0.117 4.432 4.550 -0.001 0.000 0.286 46 Y C 2.520 178.519 175.900 0.165 0.000 1.145 46 Y CA 1.162 59.353 58.100 0.151 0.000 1.148 46 Y CB -0.080 38.456 38.460 0.127 0.000 0.981 46 Y HN 0.083 nan 8.280 nan 0.000 0.507 47 I N 0.115 120.843 120.570 0.264 0.000 2.127 47 I HA -0.319 3.851 4.170 -0.001 0.000 0.241 47 I C 2.431 178.627 176.117 0.132 0.000 1.075 47 I CA 1.766 63.162 61.300 0.159 0.000 1.334 47 I CB -1.675 36.577 38.000 0.420 0.000 1.040 47 I HN 0.372 nan 8.210 nan 0.000 0.405 48 F N 1.964 122.019 119.950 0.175 0.000 2.134 48 F HA -0.238 4.288 4.527 -0.001 0.000 0.299 48 F C 2.616 178.497 175.800 0.134 0.000 1.097 48 F CA 2.023 60.124 58.000 0.169 0.000 1.264 48 F CB -0.409 38.725 39.000 0.223 0.000 1.001 48 F HN -0.006 nan 8.300 nan 0.000 0.479 49 T N 1.801 116.506 114.554 0.251 0.000 2.788 49 T HA -0.186 4.163 4.350 -0.001 0.000 0.268 49 T C 2.120 176.806 174.700 -0.023 0.000 1.044 49 T CA 1.685 63.863 62.100 0.130 0.000 1.139 49 T CB -0.517 68.435 68.868 0.139 0.000 0.867 49 T HN 0.251 nan 8.240 nan 0.000 0.454 50 L N 0.446 121.521 121.223 -0.247 0.000 2.012 50 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 50 L C 2.945 179.776 176.870 -0.065 0.000 1.073 50 L CA 1.204 55.875 54.840 -0.280 0.000 0.748 50 L CB -0.916 40.853 42.059 -0.484 0.000 0.891 50 L HN 0.386 nan 8.230 nan 0.000 0.431 51 C N -0.194 119.025 119.300 -0.135 0.000 2.432 51 C HA -0.205 4.254 4.460 -0.001 0.000 0.277 51 C C 2.557 177.293 174.990 -0.423 0.000 1.249 51 C CA 1.063 59.996 59.018 -0.142 0.000 1.725 51 C CB -0.845 26.892 27.740 -0.005 0.000 2.028 51 C HN 0.617 nan 8.230 nan 0.000 0.477 52 D N -0.070 120.019 120.400 -0.518 0.000 2.097 52 D HA -0.206 4.433 4.640 -0.001 0.000 0.195 52 D C 2.189 178.208 176.300 -0.468 0.000 0.989 52 D CA 1.630 55.173 54.000 -0.761 0.000 0.827 52 D CB -0.199 40.411 40.800 -0.316 0.000 0.966 52 D HN 0.449 nan 8.370 nan 0.000 0.456 53 Q N -0.235 119.455 119.800 -0.183 0.000 2.079 53 Q HA -0.069 4.271 4.340 -0.001 0.000 0.200 53 Q C 1.893 177.775 176.000 -0.196 0.000 0.974 53 Q CA 1.214 56.927 55.803 -0.150 0.000 0.840 53 Q CB -0.360 28.328 28.738 -0.083 0.000 0.898 53 Q HN 0.381 nan 8.270 nan 0.000 0.430 54 I N 0.450 120.931 120.570 -0.148 0.000 2.286 54 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 54 I C 2.318 178.319 176.117 -0.194 0.000 1.115 54 I CA 1.606 62.829 61.300 -0.127 0.000 1.392 54 I CB -0.686 37.287 38.000 -0.045 0.000 1.065 54 I HN 0.358 nan 8.210 nan 0.000 0.418 55 S N -0.037 115.444 115.700 -0.365 0.000 2.383 55 S HA -0.079 4.390 4.470 -0.001 0.000 0.227 55 S C 2.290 176.745 174.600 -0.242 0.000 1.026 55 S CA 0.934 58.904 58.200 -0.384 0.000 0.981 55 S CB -1.326 61.352 63.200 -0.870 0.000 0.818 55 S HN 0.422 nan 8.310 nan 0.000 0.472 56 G N 1.901 110.558 108.800 -0.237 0.000 2.422 56 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.218 56 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.218 56 G C 1.468 176.337 174.900 -0.052 0.000 1.146 56 G CA 0.866 45.895 45.100 -0.120 0.000 0.769 56 G HN 0.514 nan 8.290 nan 0.000 0.547 57 L N 0.257 121.453 121.223 -0.045 0.000 2.093 57 L HA -0.056 4.284 4.340 -0.001 0.000 0.208 57 L C 2.948 179.846 176.870 0.047 0.000 1.085 57 L CA 0.307 55.201 54.840 0.091 0.000 0.755 57 L CB -0.450 41.680 42.059 0.118 0.000 0.904 57 L HN 0.072 nan 8.230 nan 0.000 0.435 58 V N -0.866 119.010 119.914 -0.063 0.000 2.392 58 V HA -0.301 3.818 4.120 -0.001 0.000 0.249 58 V C 2.696 178.754 176.094 -0.060 0.000 1.059 58 V CA 2.068 64.302 62.300 -0.111 0.000 1.051 58 V CB -0.260 31.514 31.823 -0.081 0.000 0.658 58 V HN 0.471 nan 8.190 nan 0.000 0.455 59 S N -0.539 115.152 115.700 -0.015 0.000 2.377 59 S HA -0.073 4.397 4.470 -0.001 0.000 0.223 59 S C 1.944 176.597 174.600 0.090 0.000 1.030 59 S CA 1.175 59.397 58.200 0.037 0.000 0.970 59 S CB -0.286 62.932 63.200 0.030 0.000 0.830 59 S HN 0.501 nan 8.310 nan 0.000 0.473 60 I N 2.298 122.923 120.570 0.091 0.000 2.194 60 I HA -0.216 3.953 4.170 -0.001 0.000 0.246 60 I C 2.733 178.951 176.117 0.167 0.000 1.093 60 I CA 1.604 62.986 61.300 0.136 0.000 1.355 60 I CB -0.582 37.522 38.000 0.173 0.000 1.046 60 I HN 0.501 nan 8.210 nan 0.000 0.413 61 S N -0.109 115.646 115.700 0.091 0.000 2.440 61 S HA -0.188 4.281 4.470 -0.001 0.000 0.238 61 S C 1.845 176.400 174.600 -0.076 0.000 1.010 61 S CA 1.574 59.675 58.200 -0.166 0.000 0.972 61 S CB -0.960 61.782 63.200 -0.762 0.000 0.774 61 S HN 0.622 nan 8.310 nan 0.000 0.501 62 T N -3.047 111.515 114.554 0.013 0.000 3.122 62 T HA 0.514 4.863 4.350 -0.001 0.000 0.250 62 T C 1.318 176.107 174.700 0.147 0.000 1.067 62 T CA 0.481 62.636 62.100 0.091 0.000 0.966 62 T CB -0.204 68.748 68.868 0.141 0.000 1.002 62 T HN 1.304 nan 8.240 nan 0.000 0.542 63 G N 0.642 109.446 108.800 0.007 0.000 2.140 63 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.211 63 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.211 63 G C -0.258 174.245 174.900 -0.662 0.000 1.013 63 G CA -0.274 44.642 45.100 -0.306 0.000 0.705 63 G HN 0.571 nan 8.290 nan 0.000 0.508 64 F N -0.103 119.836 119.950 -0.018 0.000 2.613 64 F HA 0.505 5.032 4.527 -0.001 0.000 0.310 64 F C -0.117 175.668 175.800 -0.024 0.000 1.085 64 F CA -1.258 56.724 58.000 -0.031 0.000 0.945 64 F CB 1.424 40.392 39.000 -0.054 0.000 1.298 64 F HN -0.119 nan 8.300 nan 0.000 0.455 65 D N 1.478 121.990 120.400 0.187 0.000 2.255 65 D HA 0.627 5.266 4.640 -0.001 0.000 0.249 65 D C -0.639 175.725 176.300 0.106 0.000 1.078 65 D CA 0.155 54.222 54.000 0.111 0.000 0.896 65 D CB 1.933 42.774 40.800 0.069 0.000 1.194 65 D HN 0.674 nan 8.370 nan 0.000 0.429 66 A N 1.345 124.210 122.820 0.075 0.000 2.594 66 A HA 0.548 4.868 4.320 -0.001 0.000 0.295 66 A C -1.457 176.179 177.584 0.086 0.000 1.071 66 A CA -0.684 51.387 52.037 0.057 0.000 0.685 66 A CB 1.972 20.994 19.000 0.036 0.000 1.285 66 A HN 0.342 nan 8.150 nan 0.000 0.405 67 V N 0.988 120.984 119.914 0.137 0.000 2.540 67 V HA 0.673 4.792 4.120 -0.001 0.000 0.302 67 V C 0.434 176.629 176.094 0.167 0.000 1.035 67 V CA 0.114 62.502 62.300 0.145 0.000 0.873 67 V CB 1.955 33.874 31.823 0.159 0.000 0.992 67 V HN 1.258 nan 8.190 nan 0.000 0.428 68 T N 6.560 121.206 114.554 0.153 0.000 2.853 68 T HA 0.242 4.592 4.350 -0.001 0.000 0.298 68 T C 0.988 175.790 174.700 0.170 0.000 0.978 68 T CA 0.126 62.341 62.100 0.191 0.000 1.152 68 T CB 0.262 69.289 68.868 0.266 0.000 0.914 68 T HN 0.584 nan 8.240 nan 0.000 0.539 69 L N 2.832 124.148 121.223 0.156 0.000 2.298 69 L HA 0.344 4.684 4.340 -0.001 0.000 0.209 69 L C 1.293 178.220 176.870 0.095 0.000 1.084 69 L CA 0.271 55.174 54.840 0.105 0.000 0.816 69 L CB -0.009 42.101 42.059 0.085 0.000 0.967 69 L HN 0.547 nan 8.230 nan 0.000 0.460 70 Q N 0.188 120.055 119.800 0.113 0.000 2.352 70 Q HA 0.360 4.699 4.340 -0.001 0.000 0.270 70 Q C -1.838 174.195 176.000 0.056 0.000 1.006 70 Q CA -0.156 55.691 55.803 0.074 0.000 0.880 70 Q CB 2.688 31.447 28.738 0.035 0.000 1.392 70 Q HN 0.052 nan 8.270 nan 0.000 0.401 71 S N 1.087 116.797 115.700 0.017 0.000 2.570 71 S HA 0.784 5.253 4.470 -0.001 0.000 0.286 71 S C -0.937 173.592 174.600 -0.118 0.000 1.099 71 S CA -0.660 57.441 58.200 -0.164 0.000 0.913 71 S CB 1.972 65.020 63.200 -0.253 0.000 1.085 71 S HN 0.455 nan 8.310 nan 0.000 0.480 72 S N 1.278 116.851 115.700 -0.212 0.000 2.526 72 S HA 0.745 5.214 4.470 -0.001 0.000 0.293 72 S C -1.043 173.463 174.600 -0.156 0.000 1.092 72 S CA -0.638 57.487 58.200 -0.125 0.000 0.980 72 S CB 1.162 64.301 63.200 -0.103 0.000 1.048 72 S HN 0.693 nan 8.310 nan 0.000 0.483 73 I N 2.643 123.158 120.570 -0.091 0.000 2.722 73 I HA 0.472 4.642 4.170 -0.001 0.000 0.295 73 I C -1.615 174.377 176.117 -0.209 0.000 1.161 73 I CA -0.579 60.619 61.300 -0.170 0.000 1.032 73 I CB 1.680 39.598 38.000 -0.136 0.000 1.244 73 I HN 0.495 nan 8.210 nan 0.000 0.421 74 N N 6.129 124.677 118.700 -0.253 0.000 2.407 74 N HA 0.330 5.070 4.740 -0.001 0.000 0.277 74 N C -1.802 173.542 175.510 -0.278 0.000 0.995 74 N CA -0.370 52.576 53.050 -0.173 0.000 0.903 74 N CB 1.659 40.101 38.487 -0.076 0.000 1.218 74 N HN 0.399 nan 8.380 nan 0.000 0.487 75 Y N 2.019 122.337 120.300 0.031 0.000 2.327 75 Y HA 0.237 4.787 4.550 -0.001 0.000 0.336 75 Y C 1.401 177.307 175.900 0.010 0.000 1.035 75 Y CA -0.289 57.828 58.100 0.029 0.000 1.165 75 Y CB 1.183 39.658 38.460 0.025 0.000 1.181 75 Y HN 0.421 nan 8.280 nan 0.000 0.494 76 L N 1.620 122.917 121.223 0.124 0.000 2.600 76 L HA 0.331 4.670 4.340 -0.001 0.000 0.213 76 L C 0.195 177.096 176.870 0.053 0.000 1.045 76 L CA 0.331 55.211 54.840 0.066 0.000 0.863 76 L CB 0.408 42.489 42.059 0.037 0.000 1.189 76 L HN 0.364 nan 8.230 nan 0.000 0.484 77 K N 0.103 120.543 120.400 0.067 0.000 2.523 77 K HA 0.373 4.693 4.320 -0.001 0.000 0.257 77 K C -0.960 175.677 176.600 0.062 0.000 0.932 77 K CA -0.439 55.873 56.287 0.042 0.000 0.812 77 K CB 2.823 35.352 32.500 0.047 0.000 1.326 77 K HN -0.182 nan 8.250 nan 0.000 0.433 78 S N 0.759 116.459 115.700 0.001 0.000 2.549 78 S HA 0.120 4.589 4.470 -0.001 0.000 0.286 78 S C 0.373 175.063 174.600 0.150 0.000 1.314 78 S CA -0.346 57.869 58.200 0.025 0.000 1.062 78 S CB 0.713 63.801 63.200 -0.187 0.000 0.865 78 S HN 0.678 nan 8.310 nan 0.000 0.498 79 G N 2.443 111.371 108.800 0.214 0.000 2.420 79 G HA2 0.507 4.466 3.960 -0.001 0.000 0.284 79 G HA3 0.507 4.466 3.960 -0.001 0.000 0.284 79 G C -0.661 174.393 174.900 0.257 0.000 1.177 79 G CA -0.681 44.552 45.100 0.221 0.000 0.841 79 G HN 0.579 nan 8.290 nan 0.000 0.527 80 K N 0.214 120.724 120.400 0.184 0.000 2.340 80 K HA 0.415 4.734 4.320 -0.001 0.000 0.244 80 K C -0.582 176.047 176.600 0.049 0.000 0.973 80 K CA -0.994 55.374 56.287 0.134 0.000 0.828 80 K CB 2.401 34.978 32.500 0.128 0.000 1.226 80 K HN 0.360 nan 8.250 nan 0.000 0.437 81 L N 1.542 122.756 121.223 -0.015 0.000 2.615 81 L HA 0.052 4.392 4.340 -0.001 0.000 0.284 81 L C 1.053 177.918 176.870 -0.009 0.000 1.237 81 L CA 2.248 57.066 54.840 -0.036 0.000 0.905 81 L CB -0.302 41.715 42.059 -0.069 0.000 1.149 81 L HN 0.945 nan 8.230 nan 0.000 0.499 82 G N 2.453 111.251 108.800 -0.003 0.000 2.284 82 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.247 82 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.247 82 G C 0.255 175.175 174.900 0.034 0.000 1.012 82 G CA 0.200 45.307 45.100 0.012 0.000 0.618 82 G HN 0.729 nan 8.290 nan 0.000 0.521 83 D N 1.559 121.988 120.400 0.050 0.000 2.472 83 D HA 0.415 5.054 4.640 -0.001 0.000 0.237 83 D C 0.616 176.961 176.300 0.075 0.000 1.141 83 D CA 0.814 54.855 54.000 0.068 0.000 0.875 83 D CB 0.777 41.633 40.800 0.093 0.000 1.192 83 D HN 0.113 nan 8.370 nan 0.000 0.450 84 T N 3.036 117.632 114.554 0.069 0.000 2.729 84 T HA 0.339 4.689 4.350 -0.001 0.000 0.296 84 T C 0.298 175.048 174.700 0.084 0.000 0.928 84 T CA -0.459 61.686 62.100 0.075 0.000 1.045 84 T CB 0.142 69.047 68.868 0.061 0.000 0.902 84 T HN 0.063 nan 8.240 nan 0.000 0.500 85 L N 4.206 125.487 121.223 0.098 0.000 2.295 85 L HA 0.586 4.926 4.340 -0.001 0.000 0.285 85 L C -0.195 176.722 176.870 0.079 0.000 1.035 85 L CA -0.943 53.953 54.840 0.093 0.000 0.806 85 L CB 1.407 43.532 42.059 0.110 0.000 1.214 85 L HN 0.435 nan 8.230 nan 0.000 0.426 86 L N 4.738 126.002 121.223 0.069 0.000 2.272 86 L HA 0.553 4.892 4.340 -0.001 0.000 0.289 86 L C -0.751 176.153 176.870 0.057 0.000 1.032 86 L CA -0.144 54.734 54.840 0.064 0.000 0.810 86 L CB 0.981 43.075 42.059 0.059 0.000 1.205 86 L HN 0.478 nan 8.230 nan 0.000 0.422 87 I N 4.992 125.596 120.570 0.058 0.000 2.355 87 I HA 0.332 4.501 4.170 -0.001 0.000 0.288 87 I C -0.679 175.466 176.117 0.046 0.000 0.999 87 I CA -0.278 61.050 61.300 0.047 0.000 1.163 87 I CB 1.356 39.388 38.000 0.053 0.000 1.316 87 I HN 0.511 nan 8.210 nan 0.000 0.454 88 D N 5.945 126.378 120.400 0.054 0.000 2.425 88 D HA 0.403 5.042 4.640 -0.001 0.000 0.240 88 D C -0.389 175.965 176.300 0.090 0.000 1.080 88 D CA -0.272 53.775 54.000 0.078 0.000 0.836 88 D CB 2.117 42.991 40.800 0.123 0.000 1.125 88 D HN 0.665 nan 8.370 nan 0.000 0.525 89 G N 3.127 111.978 108.800 0.085 0.000 2.372 89 G HA2 0.610 4.570 3.960 -0.001 0.000 0.323 89 G HA3 0.610 4.570 3.960 -0.001 0.000 0.323 89 G C -0.479 174.505 174.900 0.139 0.000 1.152 89 G CA -0.657 44.484 45.100 0.069 0.000 0.906 89 G HN 0.420 nan 8.290 nan 0.000 0.460 90 R N 0.969 121.516 120.500 0.078 0.000 2.575 90 R HA 0.345 4.685 4.340 -0.001 0.000 0.293 90 R C -0.923 175.382 176.300 0.009 0.000 0.983 90 R CA -0.595 55.522 56.100 0.029 0.000 0.887 90 R CB 2.135 32.399 30.300 -0.060 0.000 1.184 90 R HN 0.547 nan 8.270 nan 0.000 0.445 91 C N 4.406 123.701 119.300 -0.008 0.000 2.555 91 C HA 0.150 4.610 4.460 -0.001 0.000 0.385 91 C C 1.906 176.893 174.990 -0.004 0.000 1.296 91 C CA -0.308 58.707 59.018 -0.005 0.000 1.757 91 C CB -0.712 27.013 27.740 -0.025 0.000 2.445 91 C HN 0.810 nan 8.230 nan 0.000 0.571 92 V N 2.942 122.872 119.914 0.027 0.000 3.307 92 V HA 0.277 4.396 4.120 -0.001 0.000 0.253 92 V C 0.500 176.649 176.094 0.092 0.000 1.149 92 V CA 0.895 63.217 62.300 0.036 0.000 1.112 92 V CB -0.864 30.980 31.823 0.035 0.000 0.777 92 V HN 0.926 nan 8.190 nan 0.000 0.464 93 H N 0.402 119.460 119.070 -0.020 0.000 2.924 93 H HA 0.609 5.164 4.556 -0.001 0.000 0.333 93 H C -1.590 173.710 175.328 -0.046 0.000 0.979 93 H CA -0.402 55.628 56.048 -0.030 0.000 1.326 93 H CB 1.527 31.274 29.762 -0.026 0.000 1.600 93 H HN 0.214 nan 8.280 nan 0.000 0.520 94 D N 3.796 123.902 120.400 -0.491 0.000 2.514 94 D HA 0.274 4.914 4.640 -0.001 0.000 0.267 94 D C 0.114 176.105 176.300 -0.514 0.000 1.165 94 D CA -0.147 53.635 54.000 -0.363 0.000 0.958 94 D CB 0.011 40.699 40.800 -0.187 0.000 0.992 94 D HN 0.751 nan 8.370 nan 0.000 0.506 95 G N 1.220 109.663 108.800 -0.596 0.000 2.437 95 G HA2 0.228 4.188 3.960 -0.001 0.000 0.319 95 G HA3 0.228 4.188 3.960 -0.001 0.000 0.319 95 G C 0.983 175.675 174.900 -0.347 0.000 1.158 95 G CA -0.609 44.232 45.100 -0.432 0.000 0.899 95 G HN 0.329 nan 8.290 nan 0.000 0.502 96 R N -0.809 119.542 120.500 -0.248 0.000 2.091 96 R HA -0.115 4.225 4.340 -0.001 0.000 0.238 96 R C 2.648 178.757 176.300 -0.318 0.000 1.136 96 R CA 2.185 58.120 56.100 -0.275 0.000 0.959 96 R CB -0.233 29.988 30.300 -0.131 0.000 0.856 96 R HN 0.648 nan 8.270 nan 0.000 0.437 97 T N -3.472 110.960 114.554 -0.203 0.000 3.000 97 T HA 0.045 4.395 4.350 -0.001 0.000 0.248 97 T C 0.845 175.409 174.700 -0.227 0.000 1.034 97 T CA 0.435 62.402 62.100 -0.222 0.000 1.060 97 T CB 0.394 69.214 68.868 -0.079 0.000 0.983 97 T HN 0.271 nan 8.240 nan 0.000 0.482 98 T N -0.460 114.042 114.554 -0.087 0.000 2.906 98 T HA 0.725 5.074 4.350 -0.001 0.000 0.295 98 T C -1.427 173.293 174.700 0.032 0.000 1.061 98 T CA -0.913 61.187 62.100 -0.001 0.000 1.000 98 T CB 2.751 71.666 68.868 0.079 0.000 1.103 98 T HN 0.216 nan 8.240 nan 0.000 0.486 99 K N 1.199 121.620 120.400 0.036 0.000 2.375 99 K HA 0.748 5.067 4.320 -0.001 0.000 0.249 99 K C -1.412 175.257 176.600 0.116 0.000 0.942 99 K CA -1.001 55.324 56.287 0.063 0.000 0.806 99 K CB 2.710 35.194 32.500 -0.028 0.000 1.227 99 K HN 0.489 nan 8.250 nan 0.000 0.430 100 V N 2.338 122.335 119.914 0.139 0.000 2.540 100 V HA 0.446 4.565 4.120 -0.001 0.000 0.302 100 V C -0.877 175.280 176.094 0.106 0.000 1.035 100 V CA -0.895 61.477 62.300 0.120 0.000 0.873 100 V CB 1.859 33.740 31.823 0.097 0.000 0.992 100 V HN 0.451 nan 8.190 nan 0.000 0.428 101 V N 3.110 123.105 119.914 0.136 0.000 2.531 101 V HA 0.505 4.625 4.120 -0.001 0.000 0.301 101 V C -0.955 175.244 176.094 0.175 0.000 1.034 101 V CA -0.669 61.706 62.300 0.127 0.000 0.865 101 V CB 2.066 33.940 31.823 0.084 0.000 0.995 101 V HN 0.813 nan 8.190 nan 0.000 0.424 102 D N 2.874 123.339 120.400 0.107 0.000 2.177 102 D HA 0.645 5.284 4.640 -0.001 0.000 0.247 102 D C -0.586 175.776 176.300 0.103 0.000 1.063 102 D CA 0.009 54.068 54.000 0.098 0.000 0.867 102 D CB 2.228 43.054 40.800 0.042 0.000 1.168 102 D HN 0.280 nan 8.370 nan 0.000 0.445 103 V N 1.867 121.855 119.914 0.123 0.000 2.656 103 V HA 0.521 4.641 4.120 -0.001 0.000 0.307 103 V C 0.100 176.229 176.094 0.058 0.000 1.051 103 V CA -0.598 61.758 62.300 0.093 0.000 0.893 103 V CB 2.301 34.192 31.823 0.114 0.000 0.999 103 V HN 0.502 nan 8.190 nan 0.000 0.426 104 T N 3.347 117.928 114.554 0.045 0.000 2.863 104 T HA 0.657 5.007 4.350 -0.001 0.000 0.285 104 T C -0.714 174.006 174.700 0.034 0.000 1.009 104 T CA -0.435 61.684 62.100 0.031 0.000 0.989 104 T CB 1.891 70.778 68.868 0.032 0.000 1.004 104 T HN 0.374 nan 8.240 nan 0.000 0.455 105 V N 3.723 123.654 119.914 0.029 0.000 2.448 105 V HA 0.687 4.806 4.120 -0.001 0.000 0.295 105 V C 0.338 176.461 176.094 0.048 0.000 1.025 105 V CA -0.789 61.534 62.300 0.038 0.000 0.859 105 V CB 1.545 33.390 31.823 0.037 0.000 0.988 105 V HN 1.125 nan 8.190 nan 0.000 0.431 106 T N 0.953 115.539 114.554 0.054 0.000 2.924 106 T HA 0.630 4.980 4.350 -0.001 0.000 0.291 106 T C -0.348 174.390 174.700 0.063 0.000 1.045 106 T CA -0.939 61.194 62.100 0.055 0.000 1.015 106 T CB 2.130 71.027 68.868 0.048 0.000 1.103 106 T HN 0.652 nan 8.240 nan 0.000 0.496 107 N N 0.466 119.204 118.700 0.063 0.000 2.566 107 N HA 0.208 4.948 4.740 -0.001 0.000 0.299 107 N C 0.828 176.371 175.510 0.054 0.000 1.277 107 N CA -0.868 52.221 53.050 0.065 0.000 0.965 107 N CB 0.141 38.669 38.487 0.069 0.000 1.142 107 N HN 0.628 nan 8.380 nan 0.000 0.596 108 Q N -0.863 118.967 119.800 0.051 0.000 2.435 108 Q HA 0.151 4.490 4.340 -0.001 0.000 0.207 108 Q C 1.118 177.142 176.000 0.039 0.000 0.956 108 Q CA 0.428 56.258 55.803 0.044 0.000 0.917 108 Q CB -0.080 28.683 28.738 0.042 0.000 0.997 108 Q HN 0.558 nan 8.270 nan 0.000 0.497 109 L N 0.062 121.308 121.223 0.039 0.000 2.591 109 L HA -0.002 4.338 4.340 -0.001 0.000 0.228 109 L C 0.377 177.267 176.870 0.033 0.000 1.133 109 L CA 0.405 55.265 54.840 0.034 0.000 0.880 109 L CB 0.109 42.188 42.059 0.034 0.000 1.033 109 L HN 0.188 nan 8.230 nan 0.000 0.450 110 K N -0.432 119.991 120.400 0.037 0.000 3.341 110 K HA -0.214 4.106 4.320 -0.001 0.000 0.305 110 K C 0.003 176.623 176.600 0.034 0.000 1.270 110 K CA 0.530 56.839 56.287 0.036 0.000 0.897 110 K CB -1.286 31.232 32.500 0.031 0.000 1.264 110 K HN 0.452 nan 8.250 nan 0.000 0.468 111 Q N 1.502 121.324 119.800 0.036 0.000 2.289 111 Q HA 0.040 4.380 4.340 -0.001 0.000 0.273 111 Q C -0.364 175.660 176.000 0.040 0.000 1.029 111 Q CA 0.452 56.277 55.803 0.036 0.000 0.896 111 Q CB 0.477 29.238 28.738 0.039 0.000 1.182 111 Q HN 0.144 nan 8.270 nan 0.000 0.385 112 E N 1.740 121.960 120.200 0.034 0.000 2.324 112 E HA -0.006 4.344 4.350 -0.001 0.000 0.271 112 E C 0.313 176.940 176.600 0.044 0.000 1.028 112 E CA -0.306 56.115 56.400 0.035 0.000 0.890 112 E CB 1.003 30.717 29.700 0.023 0.000 1.004 112 E HN 0.407 nan 8.360 nan 0.000 0.431 113 V N 2.456 122.403 119.914 0.056 0.000 2.599 113 V HA 0.126 4.245 4.120 -0.001 0.000 0.245 113 V C 0.451 176.591 176.094 0.076 0.000 1.046 113 V CA 1.379 63.728 62.300 0.081 0.000 1.065 113 V CB 0.100 31.987 31.823 0.107 0.000 0.703 113 V HN 0.755 nan 8.190 nan 0.000 0.464 114 A N -0.404 122.434 122.820 0.030 0.000 2.608 114 A HA 0.746 5.066 4.320 -0.001 0.000 0.292 114 A C -1.335 176.218 177.584 -0.051 0.000 1.066 114 A CA -0.740 51.271 52.037 -0.043 0.000 0.676 114 A CB 1.483 20.423 19.000 -0.101 0.000 1.277 114 A HN 0.178 nan 8.150 nan 0.000 0.413 115 K N 0.070 120.413 120.400 -0.095 0.000 2.501 115 K HA 0.747 5.066 4.320 -0.001 0.000 0.252 115 K C -0.750 175.789 176.600 -0.102 0.000 0.934 115 K CA -0.430 55.819 56.287 -0.063 0.000 0.797 115 K CB 2.618 35.093 32.500 -0.042 0.000 1.270 115 K HN 1.161 nan 8.250 nan 0.000 0.431 116 A N 1.436 124.215 122.820 -0.068 0.000 2.469 116 A HA 0.821 5.140 4.320 -0.001 0.000 0.299 116 A C -0.976 176.531 177.584 -0.129 0.000 1.098 116 A CA -0.649 51.299 52.037 -0.148 0.000 0.737 116 A CB 1.898 20.788 19.000 -0.183 0.000 1.312 116 A HN 0.507 nan 8.150 nan 0.000 0.414 117 T N 0.978 115.349 114.554 -0.304 0.000 2.861 117 T HA 0.641 4.990 4.350 -0.001 0.000 0.287 117 T C -1.366 173.093 174.700 -0.402 0.000 1.003 117 T CA 0.080 62.075 62.100 -0.174 0.000 0.977 117 T CB 0.479 69.290 68.868 -0.095 0.000 0.996 117 T HN 0.347 nan 8.240 nan 0.000 0.448 118 F N 1.410 121.359 119.950 -0.002 0.000 2.507 118 F HA 0.470 4.997 4.527 -0.001 0.000 0.325 118 F C 0.694 176.511 175.800 0.028 0.000 1.116 118 F CA -0.802 57.208 58.000 0.016 0.000 0.930 118 F CB 2.038 41.033 39.000 -0.008 0.000 1.146 118 F HN 0.331 nan 8.300 nan 0.000 0.447 119 T N 5.334 119.992 114.554 0.173 0.000 2.770 119 T HA 0.576 4.926 4.350 -0.001 0.000 0.297 119 T C -0.235 174.558 174.700 0.154 0.000 0.997 119 T CA -0.561 61.612 62.100 0.123 0.000 0.949 119 T CB 0.411 69.319 68.868 0.067 0.000 0.941 119 T HN 0.391 nan 8.240 nan 0.000 0.457 120 M N 2.976 122.662 119.600 0.144 0.000 2.528 120 M HA 0.572 5.051 4.480 -0.001 0.000 0.321 120 M C -0.895 175.502 176.300 0.161 0.000 1.153 120 M CA -1.017 54.372 55.300 0.149 0.000 0.951 120 M CB 2.012 34.678 32.600 0.110 0.000 1.705 120 M HN 0.463 nan 8.290 nan 0.000 0.451 121 F N 2.821 122.790 119.950 0.032 0.000 2.410 121 F HA 0.515 5.041 4.527 -0.001 0.000 0.349 121 F C -0.022 175.781 175.800 0.005 0.000 1.117 121 F CA -1.086 56.923 58.000 0.015 0.000 1.104 121 F CB 1.031 40.044 39.000 0.020 0.000 1.122 121 F HN 0.405 nan 8.300 nan 0.000 0.483 122 V N 4.767 124.285 119.914 -0.660 0.000 2.421 122 V HA 0.176 4.296 4.120 -0.001 0.000 0.271 122 V C 0.958 176.703 176.094 -0.581 0.000 1.031 122 V CA 0.557 62.543 62.300 -0.523 0.000 1.032 122 V CB -0.089 31.429 31.823 -0.509 0.000 1.009 122 V HN 1.006 nan 8.190 nan 0.000 0.477 123 T N 2.551 117.001 114.554 -0.172 0.000 2.937 123 T HA 0.458 4.808 4.350 -0.001 0.000 0.260 123 T C 0.935 175.649 174.700 0.022 0.000 1.051 123 T CA 0.635 62.733 62.100 -0.003 0.000 1.141 123 T CB -0.006 68.932 68.868 0.118 0.000 0.879 123 T HN 1.590 nan 8.240 nan 0.000 0.459 124 G N -0.028 108.812 108.800 0.066 0.000 2.523 124 G HA2 0.485 4.445 3.960 -0.001 0.000 0.291 124 G HA3 0.485 4.445 3.960 -0.001 0.000 0.291 124 G C -1.714 173.310 174.900 0.208 0.000 1.450 124 G CA -1.197 43.969 45.100 0.110 0.000 0.790 124 G HN 0.240 nan 8.290 nan 0.000 0.496 125 K N 0.729 121.213 120.400 0.140 0.000 2.436 125 K HA 0.169 4.489 4.320 -0.001 0.000 0.275 125 K C 0.478 176.997 176.600 -0.135 0.000 0.999 125 K CA -0.200 56.006 56.287 -0.135 0.000 0.980 125 K CB 0.415 32.809 32.500 -0.177 0.000 0.919 125 K HN 0.248 nan 8.250 nan 0.000 0.484 126 R N 3.326 123.688 120.500 -0.230 0.000 2.590 126 R HA -0.012 4.328 4.340 -0.001 0.000 0.274 126 R C 0.202 176.431 176.300 -0.119 0.000 1.061 126 R CA 0.213 56.233 56.100 -0.133 0.000 1.081 126 R CB 0.460 30.679 30.300 -0.134 0.000 0.984 126 R HN 0.837 nan 8.270 nan 0.000 0.448 127 K N 0.000 120.356 120.400 -0.074 0.000 2.780 127 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 127 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 127 K CB 0.000 32.463 32.500 -0.061 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543