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 3n8k_1_F DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRREPA VYGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.870 176.870 0.000 0.000 1.165 3 L CA 0.000 54.840 54.840 0.000 0.000 0.813 3 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 4 I N 5.358 125.929 120.570 0.001 0.000 2.354 4 I HA 0.588 4.758 4.170 0.001 0.000 0.292 4 I C -0.436 175.682 176.117 0.001 0.000 0.989 4 I CA -0.966 60.332 61.300 -0.003 0.000 1.188 4 I CB 1.812 39.809 38.000 -0.006 0.000 1.342 4 I HN 0.265 nan 8.210 nan 0.000 0.457 5 V N 6.208 126.121 119.914 -0.002 0.000 2.483 5 V HA 0.340 4.461 4.120 0.001 0.000 0.295 5 V C -0.081 176.006 176.094 -0.013 0.000 1.035 5 V CA -0.821 61.482 62.300 0.005 0.000 0.896 5 V CB 1.769 33.603 31.823 0.019 0.000 0.986 5 V HN 0.639 nan 8.190 nan 0.000 0.447 6 N N 3.160 121.853 118.700 -0.011 0.000 2.437 6 N HA 0.380 5.121 4.740 0.001 0.000 0.259 6 N C -0.855 174.642 175.510 -0.021 0.000 0.983 6 N CA -0.233 52.792 53.050 -0.041 0.000 0.937 6 N CB 2.163 40.627 38.487 -0.039 0.000 1.122 6 N HN 0.375 nan 8.380 nan 0.000 0.499 7 V N 4.444 124.334 119.914 -0.040 0.000 2.350 7 V HA 0.425 4.545 4.120 0.001 0.000 0.276 7 V C 0.374 176.456 176.094 -0.021 0.000 1.028 7 V CA -0.502 61.803 62.300 0.008 0.000 0.860 7 V CB 0.589 32.419 31.823 0.012 0.000 0.990 7 V HN 0.475 nan 8.190 nan 0.000 0.453 8 I N 5.255 125.852 120.570 0.045 0.000 2.389 8 I HA 0.462 4.632 4.170 0.001 0.000 0.288 8 I C -0.352 175.852 176.117 0.146 0.000 0.999 8 I CA -0.385 60.955 61.300 0.066 0.000 1.129 8 I CB 1.657 39.726 38.000 0.115 0.000 1.288 8 I HN 0.487 nan 8.210 nan 0.000 0.444 9 N N 4.258 123.057 118.700 0.165 0.000 2.400 9 N HA 0.507 5.247 4.740 0.001 0.000 0.288 9 N C 0.063 175.671 175.510 0.163 0.000 1.024 9 N CA -0.230 52.933 53.050 0.188 0.000 0.894 9 N CB 2.411 41.034 38.487 0.228 0.000 1.173 9 N HN 0.755 nan 8.380 nan 0.000 0.487 10 G N 1.196 110.074 108.800 0.130 0.000 2.543 10 G HA2 0.404 4.365 3.960 0.001 0.000 0.267 10 G HA3 0.404 4.365 3.960 0.001 0.000 0.267 10 G C -2.594 172.338 174.900 0.053 0.000 1.406 10 G CA -1.209 43.947 45.100 0.093 0.000 1.048 10 G HN 0.282 nan 8.290 nan 0.000 0.548 11 P HA 0.035 nan 4.420 nan 0.000 0.263 11 P C -0.038 177.260 177.300 -0.004 0.000 1.175 11 P CA 0.529 63.635 63.100 0.011 0.000 0.761 11 P CB 0.345 32.055 31.700 0.017 0.000 0.794 12 N N 0.476 119.160 118.700 -0.027 0.000 2.972 12 N HA -0.186 4.555 4.740 0.001 0.000 0.225 12 N C 0.744 176.201 175.510 -0.088 0.000 0.883 12 N CA 0.920 53.938 53.050 -0.053 0.000 1.010 12 N CB -1.720 36.737 38.487 -0.049 0.000 1.052 12 N HN 0.347 nan 8.380 nan 0.000 0.598 13 L N 0.556 121.741 121.223 -0.063 0.000 2.313 13 L HA 0.071 4.411 4.340 0.001 0.000 0.214 13 L C 2.378 179.216 176.870 -0.052 0.000 1.119 13 L CA 1.360 56.181 54.840 -0.032 0.000 0.809 13 L CB -0.210 41.888 42.059 0.065 0.000 0.933 13 L HN 0.319 nan 8.230 nan 0.000 0.449 14 G N -0.673 108.022 108.800 -0.176 0.000 2.679 14 G HA2 -0.139 3.822 3.960 0.001 0.000 0.212 14 G HA3 -0.139 3.822 3.960 0.001 0.000 0.212 14 G C 1.565 176.411 174.900 -0.090 0.000 1.137 14 G CA -0.012 44.929 45.100 -0.264 0.000 0.787 14 G HN 0.156 nan 8.290 nan 0.000 0.534 15 R N -0.310 120.156 120.500 -0.056 0.000 2.334 15 R HA 0.249 4.589 4.340 0.001 0.000 0.216 15 R C 0.739 177.037 176.300 -0.003 0.000 0.905 15 R CA -0.416 55.668 56.100 -0.027 0.000 1.064 15 R CB -0.317 29.963 30.300 -0.033 0.000 1.046 15 R HN 0.314 nan 8.270 nan 0.000 0.508 16 L N 0.338 121.568 121.223 0.011 0.000 2.573 16 L HA -0.136 4.204 4.340 0.001 0.000 0.290 16 L C 1.590 178.492 176.870 0.054 0.000 1.247 16 L CA 1.417 56.280 54.840 0.038 0.000 0.876 16 L CB 0.159 42.260 42.059 0.070 0.000 1.123 16 L HN 0.498 nan 8.230 nan 0.000 0.505 17 G N 2.545 111.385 108.800 0.066 0.000 2.850 17 G HA2 -0.270 3.690 3.960 0.001 0.000 0.207 17 G HA3 -0.270 3.690 3.960 0.001 0.000 0.207 17 G C 0.964 175.900 174.900 0.059 0.000 1.302 17 G CA 0.247 45.382 45.100 0.059 0.000 0.832 17 G HN 0.570 nan 8.290 nan 0.000 0.543 18 R N 0.467 120.998 120.500 0.052 0.000 2.237 18 R HA 0.384 4.724 4.340 0.001 0.000 0.195 18 R C 1.368 177.706 176.300 0.064 0.000 0.956 18 R CA 0.133 56.262 56.100 0.049 0.000 1.029 18 R CB 0.081 30.402 30.300 0.035 0.000 0.972 18 R HN 0.273 nan 8.270 nan 0.000 0.493 19 R N 2.491 123.035 120.500 0.074 0.000 2.296 19 R HA 0.010 4.350 4.340 0.001 0.000 0.323 19 R C -0.614 175.809 176.300 0.205 0.000 1.067 19 R CA 0.158 56.319 56.100 0.101 0.000 0.946 19 R CB 0.104 30.424 30.300 0.034 0.000 0.991 19 R HN 0.312 nan 8.270 nan 0.000 0.448 20 E N 3.786 124.098 120.200 0.187 0.000 2.024 20 E HA -0.207 4.143 4.350 0.001 0.000 0.163 20 E C -1.830 174.862 176.600 0.154 0.000 1.490 20 E CA -0.290 56.215 56.400 0.175 0.000 0.586 20 E CB -0.244 29.584 29.700 0.214 0.000 1.041 20 E HN 0.526 nan 8.360 nan 0.000 0.296 21 P HA -0.244 nan 4.420 nan 0.000 0.216 21 P C 1.263 178.588 177.300 0.043 0.000 1.150 21 P CA 1.759 64.909 63.100 0.084 0.000 0.843 21 P CB 0.173 31.908 31.700 0.058 0.000 0.787 22 A N -1.100 121.726 122.820 0.011 0.000 2.067 22 A HA -0.088 4.232 4.320 0.001 0.000 0.219 22 A C 2.165 179.704 177.584 -0.075 0.000 1.158 22 A CA 1.509 53.532 52.037 -0.023 0.000 0.661 22 A CB -1.288 17.697 19.000 -0.025 0.000 0.801 22 A HN 0.084 nan 8.150 nan 0.000 0.452 23 V N -2.651 117.180 119.914 -0.138 0.000 2.672 23 V HA -0.048 4.072 4.120 0.001 0.000 0.242 23 V C 1.756 177.613 176.094 -0.397 0.000 1.059 23 V CA 1.162 63.248 62.300 -0.356 0.000 1.081 23 V CB -0.652 30.808 31.823 -0.605 0.000 0.752 23 V HN 0.661 nan 8.190 nan 0.000 0.472 24 Y N 0.230 120.551 120.300 0.035 0.000 2.467 24 Y HA 0.566 5.116 4.550 0.001 0.000 0.250 24 Y C 1.342 177.273 175.900 0.053 0.000 1.155 24 Y CA 0.407 58.538 58.100 0.053 0.000 1.249 24 Y CB 0.725 39.224 38.460 0.065 0.000 1.146 24 Y HN 0.347 nan 8.280 nan 0.000 0.524 25 G N 0.223 109.109 108.800 0.144 0.000 2.757 25 G HA2 -0.112 3.848 3.960 0.001 0.000 0.638 25 G HA3 -0.112 3.848 3.960 0.001 0.000 0.638 25 G C 0.705 175.664 174.900 0.099 0.000 1.344 25 G CA -0.416 44.745 45.100 0.102 0.000 0.855 25 G HN 0.436 nan 8.290 nan 0.000 0.537 26 G N -1.125 107.716 108.800 0.069 0.000 3.126 26 G HA2 0.444 4.404 3.960 0.001 0.000 0.224 26 G HA3 0.444 4.404 3.960 0.001 0.000 0.224 26 G C 0.687 175.615 174.900 0.047 0.000 1.142 26 G CA 1.227 46.361 45.100 0.056 0.000 0.759 26 G HN 1.081 nan 8.290 nan 0.000 0.550 27 T N 2.321 116.905 114.554 0.049 0.000 2.779 27 T HA 0.381 4.731 4.350 0.001 0.000 0.296 27 T C 0.959 175.676 174.700 0.029 0.000 0.938 27 T CA 0.027 62.145 62.100 0.030 0.000 1.119 27 T CB 1.077 69.958 68.868 0.023 0.000 0.891 27 T HN 0.327 nan 8.240 nan 0.000 0.526 28 T N 0.561 115.126 114.554 0.019 0.000 2.766 28 T HA 0.095 4.446 4.350 0.001 0.000 0.295 28 T C 1.299 176.008 174.700 0.015 0.000 1.024 28 T CA -0.568 61.550 62.100 0.031 0.000 1.018 28 T CB 0.638 69.524 68.868 0.031 0.000 1.002 28 T HN 0.672 nan 8.240 nan 0.000 0.532 29 H N 0.177 119.223 119.070 -0.041 0.000 2.389 29 H HA -0.075 4.481 4.556 0.001 0.000 0.299 29 H C 1.343 176.628 175.328 -0.072 0.000 1.081 29 H CA 1.946 57.952 56.048 -0.069 0.000 1.345 29 H CB -0.116 29.610 29.762 -0.060 0.000 1.393 29 H HN 0.676 nan 8.280 nan 0.000 0.520 30 D N 0.622 121.055 120.400 0.055 0.000 2.144 30 D HA -0.123 4.517 4.640 0.001 0.000 0.199 30 D C 2.111 178.375 176.300 -0.059 0.000 0.984 30 D CA 0.990 54.994 54.000 0.006 0.000 0.834 30 D CB -0.134 40.680 40.800 0.024 0.000 0.955 30 D HN 0.571 nan 8.370 nan 0.000 0.465 31 E N -0.259 119.906 120.200 -0.058 0.000 2.150 31 E HA -0.123 4.228 4.350 0.001 0.000 0.193 31 E C 1.989 178.521 176.600 -0.113 0.000 0.985 31 E CA 0.140 56.502 56.400 -0.065 0.000 0.814 31 E CB 0.008 29.686 29.700 -0.036 0.000 0.752 31 E HN 0.113 nan 8.360 nan 0.000 0.466 32 L N 0.634 121.744 121.223 -0.189 0.000 2.017 32 L HA -0.161 4.179 4.340 0.001 0.000 0.208 32 L C 2.152 178.846 176.870 -0.292 0.000 1.073 32 L CA 1.427 56.097 54.840 -0.282 0.000 0.745 32 L CB -0.442 41.337 42.059 -0.466 0.000 0.894 32 L HN -0.057 nan 8.230 nan 0.000 0.432 33 V N 0.450 120.175 119.914 -0.314 0.000 2.282 33 V HA -0.358 3.762 4.120 0.001 0.000 0.249 33 V C 2.846 178.860 176.094 -0.134 0.000 1.057 33 V CA 1.897 64.064 62.300 -0.222 0.000 1.032 33 V CB -1.579 30.149 31.823 -0.159 0.000 0.645 33 V HN 0.646 nan 8.190 nan 0.000 0.447 34 A N -0.563 122.195 122.820 -0.104 0.000 1.933 34 A HA -0.132 4.188 4.320 0.001 0.000 0.218 34 A C 2.218 179.765 177.584 -0.062 0.000 1.175 34 A CA 1.727 53.723 52.037 -0.068 0.000 0.628 34 A CB -0.498 18.472 19.000 -0.050 0.000 0.814 34 A HN 0.514 nan 8.150 nan 0.000 0.444 35 L N -0.693 120.485 121.223 -0.074 0.000 2.056 35 L HA -0.148 4.192 4.340 0.001 0.000 0.207 35 L C 2.437 179.277 176.870 -0.051 0.000 1.078 35 L CA 1.131 55.938 54.840 -0.055 0.000 0.749 35 L CB -0.433 41.593 42.059 -0.054 0.000 0.901 35 L HN 0.371 nan 8.230 nan 0.000 0.433 36 I N -0.431 120.092 120.570 -0.079 0.000 2.252 36 I HA -0.285 3.886 4.170 0.001 0.000 0.245 36 I C 2.618 178.707 176.117 -0.046 0.000 1.102 36 I CA 1.213 62.475 61.300 -0.063 0.000 1.385 36 I CB -0.273 37.666 38.000 -0.103 0.000 1.064 36 I HN 0.333 nan 8.210 nan 0.000 0.414 37 E N 1.301 121.469 120.200 -0.054 0.000 2.058 37 E HA -0.267 4.084 4.350 0.001 0.000 0.194 37 E C 2.390 178.973 176.600 -0.027 0.000 0.997 37 E CA 1.398 57.774 56.400 -0.040 0.000 0.801 37 E CB 0.057 29.732 29.700 -0.041 0.000 0.746 37 E HN 0.387 nan 8.360 nan 0.000 0.450 38 R N 0.051 120.535 120.500 -0.025 0.000 2.073 38 R HA -0.157 4.183 4.340 0.001 0.000 0.234 38 R C 2.412 178.706 176.300 -0.010 0.000 1.134 38 R CA 1.543 57.634 56.100 -0.016 0.000 0.952 38 R CB -0.217 30.073 30.300 -0.015 0.000 0.850 38 R HN 0.118 nan 8.270 nan 0.000 0.433 39 E N 0.693 120.888 120.200 -0.008 0.000 2.072 39 E HA -0.113 4.237 4.350 0.001 0.000 0.191 39 E C 1.792 178.393 176.600 0.002 0.000 0.985 39 E CA 1.413 57.814 56.400 0.002 0.000 0.801 39 E CB -0.105 29.601 29.700 0.010 0.000 0.750 39 E HN 0.328 nan 8.360 nan 0.000 0.452 40 A N 0.710 123.527 122.820 -0.004 0.000 1.908 40 A HA -0.121 4.199 4.320 0.001 0.000 0.218 40 A C 2.410 179.991 177.584 -0.006 0.000 1.181 40 A CA 2.087 54.121 52.037 -0.004 0.000 0.627 40 A CB -0.978 18.015 19.000 -0.012 0.000 0.818 40 A HN 0.376 nan 8.150 nan 0.000 0.445 41 A N -0.734 122.081 122.820 -0.008 0.000 1.930 41 A HA -0.142 4.179 4.320 0.001 0.000 0.217 41 A C 2.002 179.583 177.584 -0.005 0.000 1.175 41 A CA 1.677 53.710 52.037 -0.008 0.000 0.627 41 A CB -0.442 18.552 19.000 -0.010 0.000 0.815 41 A HN 0.644 nan 8.150 nan 0.000 0.443 42 E N -0.475 119.723 120.200 -0.003 0.000 2.152 42 E HA -0.049 4.302 4.350 0.001 0.000 0.192 42 E C 1.659 178.259 176.600 -0.001 0.000 0.983 42 E CA 0.628 57.027 56.400 -0.001 0.000 0.818 42 E CB -0.084 29.617 29.700 0.001 0.000 0.758 42 E HN 0.642 nan 8.360 nan 0.000 0.467 43 L N -1.036 120.188 121.223 0.001 0.000 2.446 43 L HA 0.175 4.515 4.340 0.001 0.000 0.219 43 L C 1.325 178.193 176.870 -0.004 0.000 1.116 43 L CA 0.478 55.319 54.840 0.001 0.000 0.844 43 L CB 0.316 42.380 42.059 0.007 0.000 0.970 43 L HN 0.315 nan 8.230 nan 0.000 0.457 44 G N 1.081 109.878 108.800 -0.005 0.000 2.171 44 G HA2 -0.216 3.744 3.960 0.001 0.000 0.238 44 G HA3 -0.216 3.744 3.960 0.001 0.000 0.238 44 G C -0.257 174.639 174.900 -0.007 0.000 1.039 44 G CA 0.347 45.443 45.100 -0.007 0.000 0.759 44 G HN 0.251 nan 8.290 nan 0.000 0.501 45 L N -3.849 117.371 121.223 -0.005 0.000 2.303 45 L HA 1.002 5.343 4.340 0.001 0.000 0.256 45 L C -0.279 176.587 176.870 -0.007 0.000 1.034 45 L CA -1.846 52.992 54.840 -0.005 0.000 0.832 45 L CB 0.973 43.032 42.059 -0.000 0.000 1.403 45 L HN -0.121 nan 8.230 nan 0.000 0.419 46 K N 1.088 121.483 120.400 -0.009 0.000 2.156 46 K HA 0.817 5.137 4.320 0.001 0.000 0.271 46 K C -0.933 175.656 176.600 -0.017 0.000 0.995 46 K CA -0.401 55.877 56.287 -0.014 0.000 0.890 46 K CB 1.865 34.355 32.500 -0.015 0.000 1.073 46 K HN 0.926 nan 8.250 nan 0.000 0.454 47 A N 2.472 125.276 122.820 -0.026 0.000 2.335 47 A HA 0.499 4.820 4.320 0.001 0.000 0.304 47 A C -0.764 176.787 177.584 -0.056 0.000 1.118 47 A CA -0.746 51.271 52.037 -0.033 0.000 0.757 47 A CB 1.030 20.014 19.000 -0.027 0.000 1.188 47 A HN 0.356 nan 8.150 nan 0.000 0.460 48 V N 3.684 123.554 119.914 -0.072 0.000 2.328 48 V HA 0.339 4.460 4.120 0.001 0.000 0.278 48 V C -0.216 175.789 176.094 -0.148 0.000 1.021 48 V CA -0.442 61.792 62.300 -0.111 0.000 0.838 48 V CB 1.254 33.002 31.823 -0.125 0.000 0.999 48 V HN 0.623 nan 8.190 nan 0.000 0.447 49 V N 6.802 126.626 119.914 -0.150 0.000 2.370 49 V HA 0.563 4.684 4.120 0.001 0.000 0.279 49 V C 0.173 176.145 176.094 -0.204 0.000 1.029 49 V CA -0.624 61.583 62.300 -0.156 0.000 0.870 49 V CB 1.182 32.921 31.823 -0.140 0.000 0.984 49 V HN 0.826 nan 8.190 nan 0.000 0.451 50 R N 3.721 124.047 120.500 -0.290 0.000 2.686 50 R HA 0.635 4.975 4.340 0.001 0.000 0.286 50 R C -1.151 175.040 176.300 -0.182 0.000 0.969 50 R CA -0.809 54.994 56.100 -0.495 0.000 0.898 50 R CB 2.565 32.002 30.300 -1.438 0.000 1.183 50 R HN 0.591 nan 8.270 nan 0.000 0.456 51 Q N 1.664 121.461 119.800 -0.006 0.000 2.347 51 Q HA 0.471 4.812 4.340 0.001 0.000 0.271 51 Q C -1.649 174.519 176.000 0.279 0.000 1.064 51 Q CA -0.249 55.615 55.803 0.103 0.000 0.800 51 Q CB 2.618 31.219 28.738 -0.229 0.000 1.304 51 Q HN 0.642 nan 8.270 nan 0.000 0.438 52 S N 2.403 118.260 115.700 0.262 0.000 2.533 52 S HA 0.337 4.807 4.470 0.001 0.000 0.271 52 S C -0.791 173.829 174.600 0.034 0.000 1.143 52 S CA -0.471 57.804 58.200 0.126 0.000 0.891 52 S CB 1.021 64.227 63.200 0.009 0.000 1.105 52 S HN 0.576 nan 8.310 nan 0.000 0.468 53 D N 1.721 122.115 120.400 -0.009 0.000 2.340 53 D HA 0.134 4.774 4.640 0.001 0.000 0.220 53 D C 0.355 176.632 176.300 -0.038 0.000 1.039 53 D CA 0.522 54.511 54.000 -0.019 0.000 0.866 53 D CB 0.445 41.231 40.800 -0.023 0.000 0.913 53 D HN 0.315 nan 8.370 nan 0.000 0.523 54 S N 0.375 116.033 115.700 -0.071 0.000 2.438 54 S HA 0.092 4.562 4.470 0.001 0.000 0.293 54 S C 1.105 175.632 174.600 -0.121 0.000 1.141 54 S CA -0.642 57.498 58.200 -0.101 0.000 1.080 54 S CB 1.804 64.922 63.200 -0.137 0.000 0.978 54 S HN 0.053 nan 8.310 nan 0.000 0.479 55 E N 4.533 124.678 120.200 -0.091 0.000 2.051 55 E HA -0.144 4.207 4.350 0.001 0.000 0.192 55 E C 2.021 178.541 176.600 -0.134 0.000 0.991 55 E CA 1.366 57.712 56.400 -0.090 0.000 0.799 55 E CB -0.310 29.353 29.700 -0.063 0.000 0.748 55 E HN 0.870 nan 8.360 nan 0.000 0.449 56 A N 0.786 123.525 122.820 -0.135 0.000 1.917 56 A HA -0.296 4.024 4.320 0.001 0.000 0.219 56 A C 2.129 179.562 177.584 -0.252 0.000 1.182 56 A CA 2.013 53.958 52.037 -0.153 0.000 0.633 56 A CB -0.723 18.207 19.000 -0.117 0.000 0.819 56 A HN 0.343 nan 8.150 nan 0.000 0.448 57 Q N -0.008 119.589 119.800 -0.339 0.000 2.079 57 Q HA -0.058 4.282 4.340 0.001 0.000 0.200 57 Q C 1.849 177.387 176.000 -0.770 0.000 0.974 57 Q CA 1.740 57.166 55.803 -0.627 0.000 0.840 57 Q CB -0.517 27.799 28.738 -0.703 0.000 0.898 57 Q HN 0.665 nan 8.270 nan 0.000 0.430 58 L N -0.321 120.645 121.223 -0.428 0.000 2.046 58 L HA -0.182 4.158 4.340 0.001 0.000 0.208 58 L C 2.366 179.140 176.870 -0.159 0.000 1.077 58 L CA 0.990 55.735 54.840 -0.157 0.000 0.747 58 L CB -0.592 41.449 42.059 -0.030 0.000 0.896 58 L HN 0.269 nan 8.230 nan 0.000 0.432 59 L N -0.269 120.800 121.223 -0.256 0.000 2.042 59 L HA -0.255 4.086 4.340 0.001 0.000 0.210 59 L C 2.310 178.768 176.870 -0.686 0.000 1.076 59 L CA 1.511 56.099 54.840 -0.420 0.000 0.749 59 L CB -0.631 41.229 42.059 -0.332 0.000 0.893 59 L HN 0.310 nan 8.230 nan 0.000 0.432 60 D N -0.536 119.609 120.400 -0.425 0.000 2.097 60 D HA -0.229 4.411 4.640 0.001 0.000 0.195 60 D C 2.018 178.290 176.300 -0.047 0.000 0.989 60 D CA 1.316 55.181 54.000 -0.226 0.000 0.827 60 D CB -0.042 40.623 40.800 -0.226 0.000 0.966 60 D HN 0.194 nan 8.370 nan 0.000 0.456 61 W N 0.661 121.909 121.300 -0.088 0.000 2.363 61 W HA -0.070 4.591 4.660 0.001 0.000 0.296 61 W C 2.183 178.677 176.519 -0.043 0.000 1.212 61 W CA 0.182 57.502 57.345 -0.043 0.000 1.260 61 W CB -0.862 28.579 29.460 -0.032 0.000 1.131 61 W HN 0.121 nan 8.180 nan 0.000 0.530 62 I N -0.539 120.100 120.570 0.116 0.000 2.226 62 I HA -0.269 3.901 4.170 0.001 0.000 0.245 62 I C 2.056 178.232 176.117 0.097 0.000 1.100 62 I CA 1.563 62.896 61.300 0.055 0.000 1.374 62 I CB -1.702 36.286 38.000 -0.020 0.000 1.057 62 I HN 0.163 nan 8.210 nan 0.000 0.413 63 H N 0.498 119.615 119.070 0.078 0.000 2.352 63 H HA -0.186 4.370 4.556 0.001 0.000 0.299 63 H C 2.336 177.703 175.328 0.064 0.000 1.097 63 H CA 1.270 57.351 56.048 0.055 0.000 1.311 63 H CB 0.033 29.816 29.762 0.034 0.000 1.377 63 H HN 0.434 nan 8.280 nan 0.000 0.504 64 Q N 0.297 120.224 119.800 0.212 0.000 2.084 64 Q HA -0.113 4.227 4.340 0.001 0.000 0.202 64 Q C 2.675 178.743 176.000 0.113 0.000 0.978 64 Q CA 1.020 56.915 55.803 0.153 0.000 0.844 64 Q CB -0.041 28.799 28.738 0.170 0.000 0.898 64 Q HN 0.482 nan 8.270 nan 0.000 0.426 65 A N 1.041 123.929 122.820 0.112 0.000 1.930 65 A HA -0.093 4.227 4.320 0.001 0.000 0.217 65 A C 2.277 179.905 177.584 0.074 0.000 1.175 65 A CA 1.483 53.568 52.037 0.079 0.000 0.627 65 A CB -0.683 18.360 19.000 0.073 0.000 0.815 65 A HN 0.392 nan 8.150 nan 0.000 0.443 66 A N 0.014 122.889 122.820 0.092 0.000 1.902 66 A HA -0.166 4.154 4.320 0.001 0.000 0.217 66 A C 1.765 179.386 177.584 0.063 0.000 1.181 66 A CA 1.842 53.927 52.037 0.079 0.000 0.623 66 A CB -0.518 18.542 19.000 0.100 0.000 0.818 66 A HN 0.430 nan 8.150 nan 0.000 0.443 67 D N -0.171 120.270 120.400 0.068 0.000 2.178 67 D HA 0.033 4.673 4.640 0.001 0.000 0.202 67 D C 1.873 178.198 176.300 0.042 0.000 0.974 67 D CA 1.391 55.420 54.000 0.049 0.000 0.841 67 D CB -0.184 40.647 40.800 0.052 0.000 0.953 67 D HN 0.433 nan 8.370 nan 0.000 0.478 68 A N -0.018 122.830 122.820 0.046 0.000 2.275 68 A HA 0.494 4.815 4.320 0.001 0.000 0.212 68 A C 1.254 178.858 177.584 0.032 0.000 1.201 68 A CA 0.862 52.920 52.037 0.036 0.000 0.843 68 A CB -0.030 18.991 19.000 0.036 0.000 0.873 68 A HN 0.166 nan 8.150 nan 0.000 0.492 69 A N -0.028 122.814 122.820 0.037 0.000 2.745 69 A HA -0.192 4.128 4.320 0.001 0.000 0.296 69 A C -0.041 177.562 177.584 0.033 0.000 1.500 69 A CA 1.288 53.345 52.037 0.034 0.000 0.766 69 A CB -2.267 16.750 19.000 0.028 0.000 1.030 69 A HN 0.665 nan 8.150 nan 0.000 0.489 70 E N 0.660 120.881 120.200 0.035 0.000 2.204 70 E HA 0.492 4.842 4.350 0.001 0.000 0.276 70 E C -2.224 174.398 176.600 0.036 0.000 0.974 70 E CA -2.190 54.228 56.400 0.031 0.000 0.815 70 E CB 1.172 30.886 29.700 0.025 0.000 1.119 70 E HN 0.432 nan 8.360 nan 0.000 0.393 71 P HA 0.017 nan 4.420 nan 0.000 0.269 71 P C -0.720 176.604 177.300 0.040 0.000 1.215 71 P CA -0.092 63.035 63.100 0.046 0.000 0.780 71 P CB 0.724 32.457 31.700 0.055 0.000 0.898 72 V N 3.568 123.507 119.914 0.041 0.000 2.588 72 V HA 0.368 4.488 4.120 0.001 0.000 0.304 72 V C 0.302 176.414 176.094 0.029 0.000 1.042 72 V CA -0.572 61.749 62.300 0.035 0.000 0.877 72 V CB 1.821 33.667 31.823 0.038 0.000 0.996 72 V HN 0.364 nan 8.190 nan 0.000 0.425 73 I N 5.641 126.231 120.570 0.033 0.000 2.330 73 I HA 0.435 4.605 4.170 0.001 0.000 0.289 73 I C -0.869 175.270 176.117 0.036 0.000 1.001 73 I CA -0.501 60.814 61.300 0.024 0.000 1.193 73 I CB 1.524 39.559 38.000 0.059 0.000 1.345 73 I HN 0.369 nan 8.210 nan 0.000 0.461 74 L N 7.786 129.003 121.223 -0.010 0.000 2.349 74 L HA 0.510 4.851 4.340 0.001 0.000 0.278 74 L C -0.699 176.138 176.870 -0.055 0.000 0.996 74 L CA -0.150 54.694 54.840 0.007 0.000 0.825 74 L CB 1.320 43.385 42.059 0.010 0.000 1.243 74 L HN 0.440 nan 8.230 nan 0.000 0.412 75 N N 3.826 122.544 118.700 0.031 0.000 2.621 75 N HA 0.418 5.158 4.740 0.001 0.000 0.237 75 N C 0.285 175.860 175.510 0.109 0.000 0.997 75 N CA 0.200 53.266 53.050 0.027 0.000 0.918 75 N CB 1.723 40.287 38.487 0.130 0.000 1.122 75 N HN 0.738 nan 8.380 nan 0.000 0.510 76 A N 2.209 125.087 122.820 0.097 0.000 2.238 76 A HA 0.390 4.710 4.320 0.001 0.000 0.208 76 A C 1.411 179.049 177.584 0.090 0.000 1.177 76 A CA 0.681 52.771 52.037 0.088 0.000 0.804 76 A CB -0.835 18.199 19.000 0.057 0.000 0.823 76 A HN 0.900 nan 8.150 nan 0.000 0.482 77 G N -0.620 108.260 108.800 0.133 0.000 2.591 77 G HA2 -0.223 3.738 3.960 0.001 0.000 0.298 77 G HA3 -0.223 3.738 3.960 0.001 0.000 0.298 77 G C 1.365 176.316 174.900 0.085 0.000 1.195 77 G CA 0.406 45.574 45.100 0.113 0.000 0.989 77 G HN 1.278 nan 8.290 nan 0.000 0.551 78 G N -0.218 108.651 108.800 0.117 0.000 2.443 78 G HA2 0.164 4.124 3.960 0.001 0.000 0.219 78 G HA3 0.164 4.124 3.960 0.001 0.000 0.219 78 G C 1.878 176.855 174.900 0.129 0.000 1.131 78 G CA 1.282 46.497 45.100 0.191 0.000 0.775 78 G HN 0.745 nan 8.290 nan 0.000 0.547 79 L N 0.729 121.985 121.223 0.056 0.000 2.275 79 L HA -0.047 4.294 4.340 0.001 0.000 0.215 79 L C 2.988 179.867 176.870 0.015 0.000 1.119 79 L CA 1.004 55.868 54.840 0.040 0.000 0.790 79 L CB -0.722 41.352 42.059 0.025 0.000 0.919 79 L HN 0.130 nan 8.230 nan 0.000 0.443 80 T N -1.423 113.073 114.554 -0.097 0.000 2.737 80 T HA -0.210 4.140 4.350 0.001 0.000 0.269 80 T C 1.538 176.159 174.700 -0.130 0.000 1.040 80 T CA 1.436 63.427 62.100 -0.183 0.000 1.142 80 T CB -0.316 68.316 68.868 -0.394 0.000 0.861 80 T HN 0.454 nan 8.240 nan 0.000 0.456 81 H N 0.120 119.311 119.070 0.201 0.000 2.553 81 H HA 0.231 4.787 4.556 0.001 0.000 0.265 81 H C 2.210 177.730 175.328 0.321 0.000 0.964 81 H CA 1.403 57.583 56.048 0.221 0.000 1.156 81 H CB 0.111 29.999 29.762 0.210 0.000 1.411 81 H HN 0.578 nan 8.280 nan 0.000 0.558 82 T N -3.561 111.211 114.554 0.363 0.000 2.980 82 T HA 0.089 4.439 4.350 0.001 0.000 0.252 82 T C 0.963 175.704 174.700 0.070 0.000 0.962 82 T CA -0.201 62.059 62.100 0.266 0.000 0.932 82 T CB 0.046 68.999 68.868 0.141 0.000 1.188 82 T HN 0.033 nan 8.240 nan 0.000 0.500 83 S N 1.501 117.207 115.700 0.010 0.000 2.399 83 S HA 0.462 4.932 4.470 0.001 0.000 0.301 83 S C 1.156 175.575 174.600 -0.301 0.000 1.093 83 S CA -0.601 57.524 58.200 -0.124 0.000 1.077 83 S CB 0.574 63.744 63.200 -0.049 0.000 0.980 83 S HN 0.249 nan 8.310 nan 0.000 0.494 84 V N 5.769 125.419 119.914 -0.440 0.000 2.453 84 V HA -0.090 4.030 4.120 0.001 0.000 0.247 84 V C 2.679 178.664 176.094 -0.181 0.000 1.048 84 V CA 2.005 64.054 62.300 -0.418 0.000 1.049 84 V CB -1.164 30.427 31.823 -0.387 0.000 0.672 84 V HN 0.917 nan 8.190 nan 0.000 0.457 85 A N 0.066 122.809 122.820 -0.129 0.000 1.908 85 A HA -0.229 4.091 4.320 0.001 0.000 0.218 85 A C 2.169 179.726 177.584 -0.045 0.000 1.181 85 A CA 2.193 54.190 52.037 -0.066 0.000 0.627 85 A CB -0.588 18.379 19.000 -0.054 0.000 0.818 85 A HN 0.439 nan 8.150 nan 0.000 0.445 86 L N -0.162 121.029 121.223 -0.054 0.000 2.056 86 L HA -0.089 4.251 4.340 0.001 0.000 0.207 86 L C 2.460 179.325 176.870 -0.009 0.000 1.078 86 L CA 2.262 57.084 54.840 -0.031 0.000 0.749 86 L CB -0.674 41.373 42.059 -0.020 0.000 0.901 86 L HN 0.500 nan 8.230 nan 0.000 0.433 87 R N -0.574 119.916 120.500 -0.016 0.000 2.083 87 R HA -0.190 4.150 4.340 0.001 0.000 0.237 87 R C 1.839 178.150 176.300 0.019 0.000 1.137 87 R CA 1.969 58.078 56.100 0.016 0.000 0.951 87 R CB -0.360 29.951 30.300 0.019 0.000 0.851 87 R HN 0.384 nan 8.270 nan 0.000 0.434 88 D N 0.263 120.664 120.400 0.003 0.000 2.144 88 D HA -0.131 4.509 4.640 0.001 0.000 0.199 88 D C 1.730 178.060 176.300 0.051 0.000 0.984 88 D CA 1.534 55.547 54.000 0.021 0.000 0.834 88 D CB -0.257 40.549 40.800 0.009 0.000 0.955 88 D HN 0.412 nan 8.370 nan 0.000 0.465 89 A N 0.242 123.097 122.820 0.058 0.000 1.877 89 A HA -0.178 4.142 4.320 0.001 0.000 0.216 89 A C 2.475 180.107 177.584 0.080 0.000 1.186 89 A CA 1.284 53.380 52.037 0.098 0.000 0.620 89 A CB -0.901 18.109 19.000 0.016 0.000 0.822 89 A HN 0.363 nan 8.150 nan 0.000 0.443 90 C N -0.750 118.580 119.300 0.049 0.000 2.432 90 C HA 0.141 4.601 4.460 0.001 0.000 0.282 90 C C 3.100 178.120 174.990 0.050 0.000 1.388 90 C CA 0.453 59.500 59.018 0.047 0.000 1.777 90 C CB -1.404 26.359 27.740 0.038 0.000 1.882 90 C HN 0.682 nan 8.230 nan 0.000 0.520 91 A N 0.208 123.058 122.820 0.049 0.000 2.121 91 A HA -0.127 4.193 4.320 0.001 0.000 0.218 91 A C 2.051 179.663 177.584 0.046 0.000 1.154 91 A CA 1.089 53.153 52.037 0.045 0.000 0.679 91 A CB -0.430 18.594 19.000 0.040 0.000 0.795 91 A HN 0.704 nan 8.150 nan 0.000 0.458 92 E N -0.392 119.843 120.200 0.057 0.000 2.216 92 E HA 0.041 4.391 4.350 0.001 0.000 0.192 92 E C -0.188 176.444 176.600 0.054 0.000 0.988 92 E CA -0.175 56.259 56.400 0.057 0.000 0.834 92 E CB -0.122 29.624 29.700 0.077 0.000 0.772 92 E HN 0.584 nan 8.360 nan 0.000 0.479 93 L N 1.743 123.000 121.223 0.057 0.000 2.499 93 L HA -0.054 4.286 4.340 0.001 0.000 0.273 93 L C 1.611 178.507 176.870 0.044 0.000 1.195 93 L CA -0.177 54.695 54.840 0.052 0.000 0.882 93 L CB 0.705 42.795 42.059 0.051 0.000 1.133 93 L HN 0.103 nan 8.230 nan 0.000 0.483 94 S N 1.579 117.305 115.700 0.042 0.000 2.468 94 S HA 0.173 4.643 4.470 0.001 0.000 0.226 94 S C 0.870 175.494 174.600 0.040 0.000 1.051 94 S CA 0.109 58.331 58.200 0.037 0.000 0.943 94 S CB 0.218 63.438 63.200 0.033 0.000 0.810 94 S HN 0.649 nan 8.310 nan 0.000 0.509 95 A N 2.904 125.750 122.820 0.042 0.000 2.332 95 A HA 0.656 4.976 4.320 0.001 0.000 0.258 95 A C -2.545 175.071 177.584 0.053 0.000 1.087 95 A CA -1.576 50.489 52.037 0.047 0.000 0.802 95 A CB -0.647 18.380 19.000 0.044 0.000 1.042 95 A HN 0.292 nan 8.150 nan 0.000 0.489 96 P HA 0.231 nan 4.420 nan 0.000 0.267 96 P C -0.905 176.430 177.300 0.058 0.000 1.200 96 P CA 0.130 63.277 63.100 0.079 0.000 0.772 96 P CB 0.309 32.099 31.700 0.149 0.000 0.855 97 L N 4.510 125.752 121.223 0.031 0.000 2.319 97 L HA 0.451 4.791 4.340 0.001 0.000 0.281 97 L C -1.238 175.613 176.870 -0.032 0.000 1.005 97 L CA -0.255 54.591 54.840 0.009 0.000 0.828 97 L CB 0.617 42.682 42.059 0.011 0.000 1.227 97 L HN 0.120 nan 8.230 nan 0.000 0.415 98 I N 4.231 124.773 120.570 -0.046 0.000 2.330 98 I HA 0.371 4.542 4.170 0.001 0.000 0.289 98 I C 0.228 176.269 176.117 -0.126 0.000 1.001 98 I CA -0.318 60.917 61.300 -0.109 0.000 1.193 98 I CB 1.166 39.095 38.000 -0.118 0.000 1.345 98 I HN 0.720 nan 8.210 nan 0.000 0.461 99 E N 5.631 125.737 120.200 -0.155 0.000 2.259 99 E HA 0.467 4.817 4.350 0.001 0.000 0.281 99 E C -1.401 174.998 176.600 -0.335 0.000 1.037 99 E CA -0.317 55.950 56.400 -0.222 0.000 0.854 99 E CB 1.372 30.968 29.700 -0.174 0.000 1.051 99 E HN 0.395 nan 8.360 nan 0.000 0.409 100 V N 5.706 125.335 119.914 -0.474 0.000 2.588 100 V HA 0.300 4.420 4.120 0.001 0.000 0.304 100 V C -0.817 174.879 176.094 -0.664 0.000 1.042 100 V CA -0.820 61.163 62.300 -0.527 0.000 0.877 100 V CB 1.793 33.250 31.823 -0.609 0.000 0.996 100 V HN 0.691 nan 8.190 nan 0.000 0.425 101 H N 4.415 123.397 119.070 -0.148 0.000 2.600 101 H HA 0.524 5.081 4.556 0.001 0.000 0.357 101 H C 0.704 176.012 175.328 -0.033 0.000 1.106 101 H CA -0.615 55.399 56.048 -0.056 0.000 1.193 101 H CB 2.515 32.272 29.762 -0.008 0.000 1.594 101 H HN 0.473 nan 8.280 nan 0.000 0.526 102 I N 0.927 121.618 120.570 0.200 0.000 2.233 102 I HA -0.169 4.001 4.170 0.001 0.000 0.243 102 I C 1.257 177.466 176.117 0.153 0.000 1.093 102 I CA 0.914 62.333 61.300 0.198 0.000 1.380 102 I CB 0.048 38.248 38.000 0.332 0.000 1.067 102 I HN 0.416 nan 8.210 nan 0.000 0.413 103 S N 0.888 116.682 115.700 0.157 0.000 2.652 103 S HA 0.159 4.629 4.470 0.001 0.000 0.270 103 S C 0.148 174.746 174.600 -0.002 0.000 1.243 103 S CA -0.745 57.455 58.200 0.001 0.000 0.999 103 S CB 1.047 64.142 63.200 -0.175 0.000 0.973 103 S HN 0.196 nan 8.310 nan 0.000 0.544 104 N N 1.350 120.026 118.700 -0.040 0.000 2.421 104 N HA 0.059 4.799 4.740 0.001 0.000 0.260 104 N C 0.710 176.153 175.510 -0.113 0.000 1.173 104 N CA -0.103 52.927 53.050 -0.032 0.000 0.960 104 N CB 0.497 38.980 38.487 -0.007 0.000 1.273 104 N HN 0.539 nan 8.380 nan 0.000 0.497 105 V N 4.418 124.212 119.914 -0.201 0.000 2.913 105 V HA -0.140 3.981 4.120 0.001 0.000 0.260 105 V C 1.365 177.191 176.094 -0.446 0.000 1.098 105 V CA 1.442 63.526 62.300 -0.359 0.000 1.121 105 V CB -0.665 30.895 31.823 -0.439 0.000 0.714 105 V HN 0.703 nan 8.190 nan 0.000 0.487 106 H N -0.889 118.112 119.070 -0.114 0.000 2.553 106 H HA 0.314 4.870 4.556 0.001 0.000 0.265 106 H C 1.814 177.068 175.328 -0.122 0.000 0.964 106 H CA 0.860 56.831 56.048 -0.127 0.000 1.156 106 H CB 0.242 29.946 29.762 -0.098 0.000 1.411 106 H HN 0.501 nan 8.280 nan 0.000 0.558 107 A N 0.880 123.674 122.820 -0.043 0.000 2.423 107 A HA 0.194 4.514 4.320 0.001 0.000 0.246 107 A C 1.305 178.822 177.584 -0.112 0.000 1.278 107 A CA -0.258 51.742 52.037 -0.062 0.000 0.903 107 A CB 0.227 19.197 19.000 -0.050 0.000 0.997 107 A HN 0.161 nan 8.150 nan 0.000 0.510 108 R N -0.319 120.081 120.500 -0.168 0.000 3.237 108 R HA 0.465 4.805 4.340 0.001 0.000 0.193 108 R C -0.750 175.389 176.300 -0.269 0.000 1.551 108 R CA -0.890 55.080 56.100 -0.217 0.000 0.855 108 R CB -0.050 30.092 30.300 -0.263 0.000 2.062 108 R HN 0.209 nan 8.270 nan 0.000 0.507 109 E N 1.716 121.666 120.200 -0.417 0.000 2.383 109 E HA -0.028 4.322 4.350 0.001 0.000 0.264 109 E C 0.611 176.890 176.600 -0.535 0.000 1.050 109 E CA -0.011 56.075 56.400 -0.522 0.000 0.896 109 E CB 0.564 29.721 29.700 -0.904 0.000 0.982 109 E HN 0.322 nan 8.360 nan 0.000 0.424 110 E N 1.651 121.682 120.200 -0.283 0.000 2.130 110 E HA -0.199 4.151 4.350 0.001 0.000 0.196 110 E C 1.673 178.243 176.600 -0.050 0.000 0.998 110 E CA 1.139 57.471 56.400 -0.112 0.000 0.806 110 E CB -0.213 29.511 29.700 0.040 0.000 0.738 110 E HN 0.670 nan 8.360 nan 0.000 0.459 111 F N 0.014 119.968 119.950 0.007 0.000 2.494 111 F HA -0.001 4.526 4.527 0.000 0.000 0.298 111 F C 1.767 177.482 175.800 -0.142 0.000 1.106 111 F CA 0.618 58.625 58.000 0.012 0.000 1.452 111 F CB -0.458 38.523 39.000 -0.031 0.000 1.085 111 F HN -0.166 nan 8.300 nan 0.000 0.569 112 R N 0.518 120.670 120.500 -0.580 0.000 2.310 112 R HA 0.193 4.533 4.340 0.001 0.000 0.202 112 R C 1.238 177.314 176.300 -0.372 0.000 0.933 112 R CA 0.083 55.730 56.100 -0.756 0.000 1.054 112 R CB -0.098 29.713 30.300 -0.814 0.000 0.985 112 R HN 0.343 nan 8.270 nan 0.000 0.489 113 R N 0.194 120.510 120.500 -0.306 0.000 2.388 113 R HA 0.109 4.450 4.340 0.001 0.000 0.247 113 R C -0.040 175.980 176.300 -0.467 0.000 0.931 113 R CA 0.222 56.103 56.100 -0.365 0.000 1.082 113 R CB 0.420 30.502 30.300 -0.364 0.000 1.135 113 R HN 0.262 nan 8.270 nan 0.000 0.525 114 H N -0.481 118.611 119.070 0.038 0.000 2.674 114 H HA 0.103 4.659 4.556 0.001 0.000 0.235 114 H C -0.216 175.091 175.328 -0.035 0.000 1.330 114 H CA -0.350 55.695 56.048 -0.005 0.000 1.052 114 H CB 0.701 30.431 29.762 -0.053 0.000 1.954 114 H HN -0.033 nan 8.280 nan 0.000 0.566 115 S N 0.534 116.302 115.700 0.113 0.000 2.593 115 S HA -0.109 4.361 4.470 0.001 0.000 0.300 115 S C 1.021 175.644 174.600 0.038 0.000 1.267 115 S CA -0.106 58.153 58.200 0.099 0.000 1.065 115 S CB 0.235 63.507 63.200 0.120 0.000 0.807 115 S HN 0.338 nan 8.310 nan 0.000 0.499 116 Y N 3.668 124.022 120.300 0.090 0.000 2.457 116 Y HA 0.113 4.664 4.550 0.000 0.000 0.292 116 Y C 1.692 177.621 175.900 0.048 0.000 1.125 116 Y CA 0.848 58.989 58.100 0.067 0.000 1.254 116 Y CB -0.020 38.472 38.460 0.053 0.000 1.012 116 Y HN 0.607 nan 8.280 nan 0.000 0.555 117 L N -2.215 119.117 121.223 0.181 0.000 2.249 117 L HA -0.085 4.255 4.340 0.001 0.000 0.207 117 L C 2.343 179.258 176.870 0.074 0.000 1.090 117 L CA 0.499 55.404 54.840 0.109 0.000 0.802 117 L CB -0.502 41.601 42.059 0.073 0.000 0.947 117 L HN -0.044 nan 8.230 nan 0.000 0.453 118 S N 0.662 116.406 115.700 0.074 0.000 2.372 118 S HA -0.140 4.330 4.470 0.001 0.000 0.227 118 S C -0.416 174.207 174.600 0.039 0.000 1.044 118 S CA 1.845 60.075 58.200 0.050 0.000 1.050 118 S CB -1.139 62.100 63.200 0.065 0.000 0.901 118 S HN 0.303 nan 8.310 nan 0.000 0.447 119 P HA 0.001 nan 4.420 nan 0.000 0.220 119 P C 1.078 178.403 177.300 0.040 0.000 1.148 119 P CA 0.793 63.920 63.100 0.045 0.000 0.803 119 P CB -0.186 31.550 31.700 0.059 0.000 0.782 120 I N -5.538 115.060 120.570 0.047 0.000 3.956 120 I HA 0.381 4.552 4.170 0.001 0.000 0.333 120 I C 0.797 176.929 176.117 0.025 0.000 1.302 120 I CA -0.880 60.443 61.300 0.039 0.000 1.122 120 I CB -0.787 37.243 38.000 0.050 0.000 1.013 120 I HN -0.271 nan 8.210 nan 0.000 0.405 121 A N 0.726 123.555 122.820 0.014 0.000 2.304 121 A HA 0.551 4.871 4.320 0.001 0.000 0.271 121 A C 1.345 178.915 177.584 -0.023 0.000 1.091 121 A CA 0.123 52.154 52.037 -0.009 0.000 0.812 121 A CB 0.166 19.150 19.000 -0.026 0.000 1.056 121 A HN 0.298 nan 8.150 nan 0.000 0.489 122 T N 0.667 115.198 114.554 -0.038 0.000 2.701 122 T HA 0.251 4.602 4.350 0.001 0.000 0.263 122 T C 0.992 175.623 174.700 -0.114 0.000 1.040 122 T CA 1.629 63.695 62.100 -0.057 0.000 1.147 122 T CB -0.226 68.615 68.868 -0.045 0.000 0.865 122 T HN 1.227 nan 8.240 nan 0.000 0.426 123 G N -0.517 108.186 108.800 -0.163 0.000 2.649 123 G HA2 0.554 4.514 3.960 0.001 0.000 0.290 123 G HA3 0.554 4.514 3.960 0.001 0.000 0.290 123 G C -2.071 172.729 174.900 -0.166 0.000 1.426 123 G CA -0.619 44.365 45.100 -0.193 0.000 0.794 123 G HN 0.152 nan 8.290 nan 0.000 0.483 124 V N 0.436 120.266 119.914 -0.140 0.000 2.638 124 V HA 0.569 4.689 4.120 0.001 0.000 0.306 124 V C -0.566 175.464 176.094 -0.107 0.000 1.052 124 V CA -0.550 61.684 62.300 -0.110 0.000 0.885 124 V CB 1.695 33.499 31.823 -0.032 0.000 0.999 124 V HN 0.651 nan 8.190 nan 0.000 0.424 125 I N 4.326 124.817 120.570 -0.132 0.000 2.418 125 I HA 0.635 4.805 4.170 0.001 0.000 0.287 125 I C -0.870 175.203 176.117 -0.074 0.000 1.008 125 I CA -0.744 60.493 61.300 -0.104 0.000 1.104 125 I CB 2.049 39.969 38.000 -0.134 0.000 1.264 125 I HN 0.295 nan 8.210 nan 0.000 0.438 126 V N 4.623 124.537 119.914 0.001 0.000 2.709 126 V HA 0.632 4.752 4.120 0.001 0.000 0.308 126 V C 0.716 176.838 176.094 0.047 0.000 1.062 126 V CA 0.077 62.415 62.300 0.062 0.000 0.901 126 V CB 1.741 33.648 31.823 0.141 0.000 1.003 126 V HN 1.001 nan 8.190 nan 0.000 0.425 127 G N 3.862 112.691 108.800 0.048 0.000 2.162 127 G HA2 -0.219 3.741 3.960 0.001 0.000 0.260 127 G HA3 -0.219 3.741 3.960 0.001 0.000 0.260 127 G C 0.401 175.315 174.900 0.024 0.000 0.976 127 G CA 0.486 45.605 45.100 0.032 0.000 0.655 127 G HN 0.675 nan 8.290 nan 0.000 0.533 128 L N 0.699 121.933 121.223 0.019 0.000 2.685 128 L HA 0.442 4.782 4.340 0.001 0.000 0.233 128 L C 1.932 178.824 176.870 0.037 0.000 1.173 128 L CA 0.238 55.088 54.840 0.018 0.000 0.961 128 L CB -0.591 41.470 42.059 0.004 0.000 1.217 128 L HN 0.862 nan 8.230 nan 0.000 0.478 129 G N 1.064 109.897 108.800 0.055 0.000 2.564 129 G HA2 -0.383 3.578 3.960 0.001 0.000 0.273 129 G HA3 -0.383 3.578 3.960 0.001 0.000 0.273 129 G C 0.547 175.527 174.900 0.133 0.000 1.242 129 G CA 0.307 45.463 45.100 0.094 0.000 0.951 129 G HN 0.105 nan 8.290 nan 0.000 0.564 130 I N 0.968 121.634 120.570 0.161 0.000 2.493 130 I HA -0.042 4.128 4.170 0.001 0.000 0.254 130 I C 2.817 179.071 176.117 0.228 0.000 1.160 130 I CA 2.344 63.786 61.300 0.237 0.000 1.445 130 I CB -0.200 37.877 38.000 0.129 0.000 1.086 130 I HN 0.612 nan 8.210 nan 0.000 0.433 131 Q N -0.118 119.756 119.800 0.122 0.000 2.291 131 Q HA -0.150 4.190 4.340 0.001 0.000 0.205 131 Q C 2.208 178.251 176.000 0.072 0.000 0.970 131 Q CA 1.141 56.997 55.803 0.088 0.000 0.876 131 Q CB -0.281 28.489 28.738 0.053 0.000 0.935 131 Q HN 0.627 nan 8.270 nan 0.000 0.455 132 G N -0.163 108.658 108.800 0.035 0.000 2.469 132 G HA2 -0.290 3.671 3.960 0.001 0.000 0.219 132 G HA3 -0.290 3.671 3.960 0.001 0.000 0.219 132 G C 0.846 175.686 174.900 -0.100 0.000 1.150 132 G CA 0.971 46.029 45.100 -0.070 0.000 0.763 132 G HN 0.410 nan 8.290 nan 0.000 0.561 133 Y N 0.527 120.822 120.300 -0.009 0.000 2.181 133 Y HA -0.026 4.524 4.550 0.001 0.000 0.288 133 Y C 2.836 178.731 175.900 -0.007 0.000 1.146 133 Y CA 1.001 59.091 58.100 -0.016 0.000 1.164 133 Y CB -0.275 38.169 38.460 -0.027 0.000 0.982 133 Y HN 0.076 nan 8.280 nan 0.000 0.515 134 L N -0.775 120.545 121.223 0.162 0.000 2.093 134 L HA -0.191 4.149 4.340 0.001 0.000 0.208 134 L C 2.109 179.022 176.870 0.072 0.000 1.085 134 L CA 1.026 55.922 54.840 0.094 0.000 0.755 134 L CB -0.652 41.449 42.059 0.070 0.000 0.904 134 L HN 0.294 nan 8.230 nan 0.000 0.435 135 L N -0.212 121.045 121.223 0.058 0.000 2.109 135 L HA -0.109 4.231 4.340 0.001 0.000 0.207 135 L C 2.899 179.810 176.870 0.068 0.000 1.086 135 L CA 0.929 55.800 54.840 0.052 0.000 0.760 135 L CB -0.688 41.387 42.059 0.027 0.000 0.910 135 L HN 0.201 nan 8.230 nan 0.000 0.437 136 A N 0.197 123.041 122.820 0.040 0.000 1.933 136 A HA -0.151 4.170 4.320 0.001 0.000 0.218 136 A C 2.277 179.933 177.584 0.121 0.000 1.175 136 A CA 1.306 53.371 52.037 0.048 0.000 0.628 136 A CB -0.628 18.359 19.000 -0.022 0.000 0.814 136 A HN 0.337 nan 8.150 nan 0.000 0.444 137 L N -1.218 120.064 121.223 0.098 0.000 2.046 137 L HA -0.186 4.155 4.340 0.001 0.000 0.208 137 L C 2.815 179.741 176.870 0.092 0.000 1.077 137 L CA 1.799 56.693 54.840 0.089 0.000 0.747 137 L CB -0.390 41.709 42.059 0.066 0.000 0.896 137 L HN 0.457 nan 8.230 nan 0.000 0.432 138 R N -0.923 119.635 120.500 0.096 0.000 2.096 138 R HA -0.244 4.096 4.340 0.001 0.000 0.235 138 R C 2.433 178.806 176.300 0.121 0.000 1.127 138 R CA 1.551 57.703 56.100 0.087 0.000 0.968 138 R CB -0.410 29.936 30.300 0.078 0.000 0.861 138 R HN 0.288 nan 8.270 nan 0.000 0.440 139 Y N 1.011 121.341 120.300 0.050 0.000 2.128 139 Y HA -0.221 4.329 4.550 0.001 0.000 0.284 139 Y C 1.727 177.699 175.900 0.121 0.000 1.154 139 Y CA 1.885 60.033 58.100 0.081 0.000 1.149 139 Y CB -0.242 38.220 38.460 0.004 0.000 0.976 139 Y HN 0.040 nan 8.280 nan 0.000 0.505 140 L N -0.342 120.944 121.223 0.104 0.000 2.201 140 L HA -0.141 4.200 4.340 0.001 0.000 0.212 140 L C 2.731 179.588 176.870 -0.021 0.000 1.105 140 L CA 0.867 55.722 54.840 0.025 0.000 0.775 140 L CB -0.838 41.284 42.059 0.106 0.000 0.913 140 L HN 0.356 nan 8.230 nan 0.000 0.440 141 A N -0.061 122.756 122.820 -0.004 0.000 1.930 141 A HA -0.190 4.131 4.320 0.001 0.000 0.217 141 A C 2.133 179.683 177.584 -0.057 0.000 1.175 141 A CA 1.539 53.565 52.037 -0.019 0.000 0.627 141 A CB -0.256 18.743 19.000 -0.002 0.000 0.815 141 A HN 0.315 nan 8.150 nan 0.000 0.443 142 E N -1.155 118.996 120.200 -0.081 0.000 2.299 142 E HA 0.077 4.428 4.350 0.001 0.000 0.193 142 E C 0.312 176.727 176.600 -0.308 0.000 0.998 142 E CA 0.418 56.725 56.400 -0.155 0.000 0.851 142 E CB 0.005 29.631 29.700 -0.124 0.000 0.795 142 E HN 0.794 nan 8.360 nan 0.000 0.492 143 H N 0.000 118.883 119.070 -0.311 0.000 2.539 143 H HA 0.000 4.556 4.556 0.001 0.000 0.296 143 H CA 0.000 55.860 56.048 -0.313 0.000 1.023 143 H CB 0.000 29.399 29.762 -0.606 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496