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_P 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 0.000 176.869 176.870 -0.001 0.000 1.165 3 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 3 L CB 0.000 42.059 42.059 0.000 0.000 0.961 4 I N 2.400 122.969 120.570 -0.001 0.000 2.496 4 I HA 0.299 4.469 4.170 0.000 0.000 0.285 4 I C 0.316 176.432 176.117 -0.001 0.000 1.080 4 I CA -0.247 61.049 61.300 -0.006 0.000 1.404 4 I CB 1.466 39.461 38.000 -0.009 0.000 1.403 4 I HN 0.086 nan 8.210 nan 0.000 0.539 5 V N 6.937 126.848 119.914 -0.005 0.000 2.487 5 V HA 0.323 4.443 4.120 0.000 0.000 0.298 5 V C 0.129 176.213 176.094 -0.016 0.000 1.028 5 V CA -0.930 61.371 62.300 0.003 0.000 0.860 5 V CB 1.887 33.721 31.823 0.017 0.000 0.991 5 V HN 0.631 nan 8.190 nan 0.000 0.427 6 N N 3.512 122.204 118.700 -0.015 0.000 2.414 6 N HA 0.326 5.066 4.740 0.000 0.000 0.256 6 N C -0.636 174.862 175.510 -0.021 0.000 1.029 6 N CA -0.142 52.883 53.050 -0.043 0.000 0.948 6 N CB 2.093 40.555 38.487 -0.041 0.000 1.102 6 N HN 0.390 nan 8.380 nan 0.000 0.496 7 V N 4.599 124.489 119.914 -0.040 0.000 2.364 7 V HA 0.406 4.526 4.120 0.000 0.000 0.272 7 V C 0.469 176.548 176.094 -0.024 0.000 1.036 7 V CA -0.489 61.815 62.300 0.007 0.000 0.880 7 V CB 0.697 32.523 31.823 0.005 0.000 0.991 7 V HN 0.459 nan 8.190 nan 0.000 0.460 8 I N 5.266 125.865 120.570 0.048 0.000 2.410 8 I HA 0.445 4.615 4.170 0.000 0.000 0.286 8 I C -0.342 175.869 176.117 0.157 0.000 1.009 8 I CA -0.380 60.966 61.300 0.077 0.000 1.111 8 I CB 1.624 39.705 38.000 0.135 0.000 1.262 8 I HN 0.501 nan 8.210 nan 0.000 0.443 9 N N 4.156 122.963 118.700 0.178 0.000 2.399 9 N HA 0.522 5.262 4.740 0.000 0.000 0.295 9 N C 0.056 175.667 175.510 0.168 0.000 1.048 9 N CA -0.207 52.962 53.050 0.199 0.000 0.886 9 N CB 2.411 41.044 38.487 0.244 0.000 1.185 9 N HN 0.747 nan 8.380 nan 0.000 0.487 10 G N 1.060 109.937 108.800 0.128 0.000 2.606 10 G HA2 0.427 4.387 3.960 0.000 0.000 0.262 10 G HA3 0.427 4.387 3.960 0.000 0.000 0.262 10 G C -2.619 172.306 174.900 0.041 0.000 1.394 10 G CA -1.249 43.903 45.100 0.086 0.000 1.044 10 G HN 0.283 nan 8.290 nan 0.000 0.553 11 P HA 0.018 nan 4.420 nan 0.000 0.263 11 P C -0.018 177.271 177.300 -0.017 0.000 1.175 11 P CA 0.522 63.620 63.100 -0.002 0.000 0.761 11 P CB 0.311 32.014 31.700 0.005 0.000 0.794 12 N N 0.323 119.000 118.700 -0.038 0.000 2.936 12 N HA -0.196 4.544 4.740 0.000 0.000 0.236 12 N C 0.683 176.133 175.510 -0.100 0.000 0.930 12 N CA 0.887 53.899 53.050 -0.064 0.000 0.966 12 N CB -1.678 36.774 38.487 -0.058 0.000 1.090 12 N HN 0.340 nan 8.380 nan 0.000 0.592 13 L N 0.496 121.673 121.223 -0.077 0.000 2.395 13 L HA 0.099 4.439 4.340 0.000 0.000 0.218 13 L C 2.393 179.216 176.870 -0.078 0.000 1.130 13 L CA 1.374 56.186 54.840 -0.046 0.000 0.826 13 L CB -0.123 41.968 42.059 0.054 0.000 0.941 13 L HN 0.318 nan 8.230 nan 0.000 0.451 14 G N -0.725 107.953 108.800 -0.202 0.000 2.679 14 G HA2 -0.143 3.817 3.960 0.000 0.000 0.212 14 G HA3 -0.143 3.817 3.960 0.000 0.000 0.212 14 G C 1.566 176.409 174.900 -0.095 0.000 1.137 14 G CA 0.034 44.967 45.100 -0.280 0.000 0.787 14 G HN 0.152 nan 8.290 nan 0.000 0.534 15 R N -0.286 120.177 120.500 -0.062 0.000 2.334 15 R HA 0.250 4.590 4.340 0.000 0.000 0.216 15 R C 0.705 177.002 176.300 -0.005 0.000 0.905 15 R CA -0.401 55.681 56.100 -0.030 0.000 1.064 15 R CB -0.338 29.940 30.300 -0.037 0.000 1.046 15 R HN 0.314 nan 8.270 nan 0.000 0.508 16 L N 0.269 121.497 121.223 0.009 0.000 2.573 16 L HA -0.100 4.240 4.340 0.000 0.000 0.290 16 L C 1.610 178.514 176.870 0.056 0.000 1.247 16 L CA 1.357 56.221 54.840 0.039 0.000 0.876 16 L CB 0.140 42.243 42.059 0.073 0.000 1.123 16 L HN 0.471 nan 8.230 nan 0.000 0.505 17 G N 2.363 111.204 108.800 0.068 0.000 3.597 17 G HA2 -0.242 3.718 3.960 0.000 0.000 0.202 17 G HA3 -0.242 3.718 3.960 0.000 0.000 0.202 17 G C 1.024 175.960 174.900 0.060 0.000 1.702 17 G CA 0.117 45.252 45.100 0.059 0.000 1.354 17 G HN 0.561 nan 8.290 nan 0.000 0.609 18 R N 0.632 121.162 120.500 0.051 0.000 2.280 18 R HA 0.230 4.570 4.340 0.000 0.000 0.195 18 R C 1.166 177.505 176.300 0.064 0.000 0.935 18 R CA -0.211 55.918 56.100 0.049 0.000 1.033 18 R CB 0.155 30.476 30.300 0.035 0.000 0.964 18 R HN 0.153 nan 8.270 nan 0.000 0.489 19 R N 2.536 123.080 120.500 0.073 0.000 2.288 19 R HA -0.013 4.327 4.340 0.000 0.000 0.330 19 R C -0.637 175.785 176.300 0.204 0.000 1.069 19 R CA 0.249 56.409 56.100 0.099 0.000 0.941 19 R CB 0.214 30.532 30.300 0.029 0.000 0.998 19 R HN 0.251 nan 8.270 nan 0.000 0.452 20 E N 4.005 124.318 120.200 0.189 0.000 1.757 20 E HA -0.208 4.142 4.350 0.000 0.000 0.182 20 E C -1.828 174.867 176.600 0.159 0.000 1.337 20 E CA -0.267 56.239 56.400 0.177 0.000 0.563 20 E CB -0.237 29.587 29.700 0.207 0.000 1.024 20 E HN 0.506 nan 8.360 nan 0.000 0.278 21 P HA -0.240 nan 4.420 nan 0.000 0.216 21 P C 1.324 178.650 177.300 0.042 0.000 1.150 21 P CA 1.756 64.906 63.100 0.084 0.000 0.837 21 P CB 0.164 31.899 31.700 0.058 0.000 0.786 22 A N -0.979 121.847 122.820 0.010 0.000 2.019 22 A HA -0.116 4.204 4.320 0.000 0.000 0.219 22 A C 2.215 179.753 177.584 -0.078 0.000 1.164 22 A CA 1.673 53.696 52.037 -0.024 0.000 0.644 22 A CB -1.417 17.568 19.000 -0.026 0.000 0.805 22 A HN 0.080 nan 8.150 nan 0.000 0.449 23 V N -2.516 117.309 119.914 -0.147 0.000 2.492 23 V HA -0.066 4.054 4.120 0.000 0.000 0.241 23 V C 1.892 177.757 176.094 -0.380 0.000 1.041 23 V CA 1.289 63.370 62.300 -0.366 0.000 1.057 23 V CB -0.709 30.723 31.823 -0.652 0.000 0.711 23 V HN 0.624 nan 8.190 nan 0.000 0.468 24 Y N 0.448 120.770 120.300 0.036 0.000 2.444 24 Y HA 0.576 5.126 4.550 0.000 0.000 0.249 24 Y C 1.296 177.227 175.900 0.053 0.000 1.134 24 Y CA 0.210 58.342 58.100 0.052 0.000 1.261 24 Y CB 0.196 38.695 38.460 0.064 0.000 1.143 24 Y HN 0.336 nan 8.280 nan 0.000 0.523 25 G N -0.156 108.733 108.800 0.148 0.000 2.710 25 G HA2 -0.037 3.923 3.960 0.000 0.000 0.668 25 G HA3 -0.037 3.923 3.960 0.000 0.000 0.668 25 G C 0.744 175.704 174.900 0.100 0.000 1.320 25 G CA -0.450 44.712 45.100 0.104 0.000 0.860 25 G HN 0.481 nan 8.290 nan 0.000 0.538 26 G N -1.025 107.817 108.800 0.069 0.000 3.126 26 G HA2 0.440 4.400 3.960 0.000 0.000 0.224 26 G HA3 0.440 4.400 3.960 0.000 0.000 0.224 26 G C 0.737 175.666 174.900 0.048 0.000 1.142 26 G CA 1.256 46.390 45.100 0.056 0.000 0.759 26 G HN 1.096 nan 8.290 nan 0.000 0.550 27 T N 2.100 116.684 114.554 0.050 0.000 2.870 27 T HA 0.381 4.731 4.350 0.000 0.000 0.300 27 T C 0.940 175.661 174.700 0.034 0.000 0.989 27 T CA 0.080 62.200 62.100 0.032 0.000 1.139 27 T CB 1.200 70.083 68.868 0.025 0.000 0.920 27 T HN 0.314 nan 8.240 nan 0.000 0.537 28 T N 0.277 114.845 114.554 0.023 0.000 2.788 28 T HA 0.129 4.479 4.350 0.000 0.000 0.287 28 T C 1.282 175.998 174.700 0.026 0.000 1.007 28 T CA -0.622 61.500 62.100 0.036 0.000 1.005 28 T CB 0.690 69.578 68.868 0.033 0.000 1.012 28 T HN 0.688 nan 8.240 nan 0.000 0.530 29 H N 0.333 119.382 119.070 -0.034 0.000 2.389 29 H HA -0.085 4.471 4.556 0.000 0.000 0.299 29 H C 1.252 176.541 175.328 -0.065 0.000 1.081 29 H CA 2.021 58.033 56.048 -0.059 0.000 1.345 29 H CB -0.118 29.613 29.762 -0.051 0.000 1.393 29 H HN 0.687 nan 8.280 nan 0.000 0.520 30 D N 0.640 121.067 120.400 0.044 0.000 2.123 30 D HA -0.140 4.500 4.640 0.000 0.000 0.196 30 D C 2.106 178.364 176.300 -0.069 0.000 0.992 30 D CA 1.170 55.167 54.000 -0.005 0.000 0.833 30 D CB -0.198 40.613 40.800 0.018 0.000 0.954 30 D HN 0.597 nan 8.370 nan 0.000 0.455 31 E N -0.305 119.857 120.200 -0.064 0.000 2.152 31 E HA -0.098 4.252 4.350 0.000 0.000 0.192 31 E C 1.999 178.527 176.600 -0.119 0.000 0.983 31 E CA 0.055 56.414 56.400 -0.069 0.000 0.818 31 E CB 0.014 29.691 29.700 -0.038 0.000 0.758 31 E HN 0.115 nan 8.360 nan 0.000 0.467 32 L N 0.742 121.851 121.223 -0.190 0.000 2.046 32 L HA -0.152 4.188 4.340 0.000 0.000 0.208 32 L C 2.149 178.818 176.870 -0.335 0.000 1.077 32 L CA 1.401 56.066 54.840 -0.292 0.000 0.747 32 L CB -0.372 41.429 42.059 -0.430 0.000 0.896 32 L HN -0.065 nan 8.230 nan 0.000 0.432 33 V N 0.318 120.013 119.914 -0.364 0.000 2.287 33 V HA -0.331 3.789 4.120 0.000 0.000 0.248 33 V C 2.837 178.831 176.094 -0.166 0.000 1.053 33 V CA 1.827 63.961 62.300 -0.276 0.000 1.027 33 V CB -1.478 30.220 31.823 -0.208 0.000 0.646 33 V HN 0.630 nan 8.190 nan 0.000 0.447 34 A N -0.556 122.189 122.820 -0.125 0.000 1.902 34 A HA -0.170 4.150 4.320 0.000 0.000 0.217 34 A C 2.234 179.773 177.584 -0.074 0.000 1.181 34 A CA 1.867 53.855 52.037 -0.082 0.000 0.623 34 A CB -0.559 18.405 19.000 -0.060 0.000 0.818 34 A HN 0.499 nan 8.150 nan 0.000 0.443 35 L N -0.669 120.503 121.223 -0.086 0.000 2.046 35 L HA -0.172 4.168 4.340 0.000 0.000 0.208 35 L C 2.475 179.309 176.870 -0.060 0.000 1.077 35 L CA 1.240 56.042 54.840 -0.063 0.000 0.747 35 L CB -0.388 41.635 42.059 -0.060 0.000 0.896 35 L HN 0.399 nan 8.230 nan 0.000 0.432 36 I N -0.568 119.945 120.570 -0.095 0.000 2.202 36 I HA -0.265 3.905 4.170 0.000 0.000 0.242 36 I C 2.397 178.482 176.117 -0.054 0.000 1.091 36 I CA 1.288 62.542 61.300 -0.076 0.000 1.368 36 I CB -0.257 37.663 38.000 -0.134 0.000 1.058 36 I HN 0.264 nan 8.210 nan 0.000 0.410 37 E N 0.458 120.618 120.200 -0.066 0.000 2.077 37 E HA -0.257 4.093 4.350 0.000 0.000 0.193 37 E C 2.288 178.868 176.600 -0.034 0.000 0.989 37 E CA 0.948 57.318 56.400 -0.050 0.000 0.800 37 E CB -0.149 29.518 29.700 -0.056 0.000 0.746 37 E HN 0.331 nan 8.360 nan 0.000 0.452 38 R N 1.018 121.499 120.500 -0.033 0.000 2.081 38 R HA -0.208 4.132 4.340 0.000 0.000 0.235 38 R C 2.204 178.496 176.300 -0.014 0.000 1.131 38 R CA 1.707 57.794 56.100 -0.022 0.000 0.960 38 R CB -0.005 30.282 30.300 -0.022 0.000 0.856 38 R HN 0.002 nan 8.270 nan 0.000 0.436 39 E N 0.281 120.474 120.200 -0.011 0.000 2.072 39 E HA -0.099 4.251 4.350 0.000 0.000 0.191 39 E C 1.683 178.284 176.600 0.003 0.000 0.985 39 E CA 1.546 57.946 56.400 0.001 0.000 0.801 39 E CB -0.183 29.523 29.700 0.010 0.000 0.750 39 E HN 0.426 nan 8.360 nan 0.000 0.452 40 A N 0.856 123.675 122.820 -0.002 0.000 1.908 40 A HA -0.128 4.192 4.320 0.000 0.000 0.218 40 A C 2.448 180.029 177.584 -0.003 0.000 1.181 40 A CA 2.225 54.262 52.037 -0.000 0.000 0.627 40 A CB -1.083 17.913 19.000 -0.007 0.000 0.818 40 A HN 0.396 nan 8.150 nan 0.000 0.445 41 A N -0.689 122.126 122.820 -0.008 0.000 1.930 41 A HA -0.165 4.155 4.320 0.000 0.000 0.217 41 A C 1.992 179.573 177.584 -0.006 0.000 1.175 41 A CA 1.708 53.740 52.037 -0.008 0.000 0.627 41 A CB -0.511 18.483 19.000 -0.011 0.000 0.815 41 A HN 0.649 nan 8.150 nan 0.000 0.443 42 E N -0.466 119.732 120.200 -0.004 0.000 2.204 42 E HA -0.096 4.254 4.350 0.000 0.000 0.195 42 E C 1.319 177.918 176.600 -0.001 0.000 0.990 42 E CA 0.750 57.149 56.400 -0.002 0.000 0.821 42 E CB -0.112 29.588 29.700 0.000 0.000 0.750 42 E HN 0.650 nan 8.360 nan 0.000 0.477 43 L N -0.980 120.244 121.223 0.001 0.000 2.592 43 L HA 0.242 4.582 4.340 0.000 0.000 0.227 43 L C 1.253 178.122 176.870 -0.002 0.000 1.127 43 L CA 0.318 55.159 54.840 0.001 0.000 0.884 43 L CB 0.519 42.583 42.059 0.009 0.000 1.065 43 L HN 0.262 nan 8.230 nan 0.000 0.457 44 G N 0.620 109.418 108.800 -0.004 0.000 2.147 44 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 44 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 44 G C 0.013 174.910 174.900 -0.004 0.000 1.005 44 G CA 0.188 45.285 45.100 -0.005 0.000 0.713 44 G HN 0.248 nan 8.290 nan 0.000 0.515 45 L N -1.301 119.921 121.223 -0.003 0.000 2.298 45 L HA 0.805 5.145 4.340 0.000 0.000 0.268 45 L C 0.396 177.262 176.870 -0.006 0.000 1.010 45 L CA -1.237 53.602 54.840 -0.002 0.000 0.812 45 L CB 1.776 43.838 42.059 0.004 0.000 1.331 45 L HN 0.080 nan 8.230 nan 0.000 0.450 46 K N 0.753 121.148 120.400 -0.009 0.000 2.463 46 K HA 0.720 5.040 4.320 0.000 0.000 0.255 46 K C -1.384 175.203 176.600 -0.021 0.000 0.942 46 K CA -0.489 55.789 56.287 -0.016 0.000 0.814 46 K CB 1.868 34.358 32.500 -0.017 0.000 1.122 46 K HN 0.689 nan 8.250 nan 0.000 0.425 47 A N 3.684 126.487 122.820 -0.029 0.000 2.276 47 A HA 0.454 4.774 4.320 0.000 0.000 0.316 47 A C -0.787 176.760 177.584 -0.062 0.000 1.229 47 A CA -0.674 51.340 52.037 -0.039 0.000 0.851 47 A CB 1.069 20.047 19.000 -0.037 0.000 1.165 47 A HN 0.461 nan 8.150 nan 0.000 0.513 48 V N 4.319 124.186 119.914 -0.078 0.000 2.318 48 V HA 0.271 4.392 4.120 0.000 0.000 0.271 48 V C -0.205 175.796 176.094 -0.155 0.000 1.030 48 V CA -0.343 61.886 62.300 -0.117 0.000 0.844 48 V CB 0.971 32.716 31.823 -0.130 0.000 1.015 48 V HN 0.597 nan 8.190 nan 0.000 0.460 49 V N 6.641 126.463 119.914 -0.154 0.000 2.370 49 V HA 0.577 4.697 4.120 0.000 0.000 0.279 49 V C 0.156 176.137 176.094 -0.188 0.000 1.029 49 V CA -0.615 61.590 62.300 -0.158 0.000 0.870 49 V CB 1.248 32.980 31.823 -0.153 0.000 0.984 49 V HN 0.822 nan 8.190 nan 0.000 0.451 50 R N 3.242 123.584 120.500 -0.265 0.000 2.686 50 R HA 0.600 4.940 4.340 0.000 0.000 0.283 50 R C -1.152 175.065 176.300 -0.139 0.000 0.978 50 R CA -0.754 55.106 56.100 -0.400 0.000 0.897 50 R CB 2.515 32.090 30.300 -1.208 0.000 1.192 50 R HN 0.612 nan 8.270 nan 0.000 0.457 51 Q N 1.599 121.427 119.800 0.048 0.000 2.356 51 Q HA 0.507 4.847 4.340 0.000 0.000 0.270 51 Q C -1.624 174.539 176.000 0.271 0.000 1.058 51 Q CA -0.257 55.618 55.803 0.121 0.000 0.802 51 Q CB 2.548 31.144 28.738 -0.236 0.000 1.303 51 Q HN 0.612 nan 8.270 nan 0.000 0.444 52 S N 2.341 118.184 115.700 0.238 0.000 2.533 52 S HA 0.348 4.818 4.470 0.000 0.000 0.271 52 S C -0.763 173.847 174.600 0.017 0.000 1.143 52 S CA -0.473 57.789 58.200 0.103 0.000 0.891 52 S CB 1.101 64.281 63.200 -0.032 0.000 1.105 52 S HN 0.578 nan 8.310 nan 0.000 0.468 53 D N 1.670 122.056 120.400 -0.022 0.000 2.349 53 D HA 0.142 4.782 4.640 0.000 0.000 0.215 53 D C 0.415 176.686 176.300 -0.049 0.000 1.016 53 D CA 0.532 54.513 54.000 -0.031 0.000 0.870 53 D CB 0.457 41.238 40.800 -0.031 0.000 0.917 53 D HN 0.346 nan 8.370 nan 0.000 0.524 54 S N 0.507 116.158 115.700 -0.083 0.000 2.452 54 S HA 0.065 4.535 4.470 0.000 0.000 0.284 54 S C 1.146 175.668 174.600 -0.131 0.000 1.171 54 S CA -0.584 57.551 58.200 -0.110 0.000 1.064 54 S CB 1.539 64.653 63.200 -0.143 0.000 0.967 54 S HN 0.065 nan 8.310 nan 0.000 0.484 55 E N 4.488 124.629 120.200 -0.099 0.000 2.085 55 E HA -0.164 4.186 4.350 0.000 0.000 0.194 55 E C 1.986 178.504 176.600 -0.137 0.000 0.994 55 E CA 1.354 57.696 56.400 -0.097 0.000 0.801 55 E CB -0.288 29.371 29.700 -0.069 0.000 0.743 55 E HN 0.879 nan 8.360 nan 0.000 0.453 56 A N 0.721 123.457 122.820 -0.139 0.000 1.940 56 A HA -0.266 4.054 4.320 0.000 0.000 0.219 56 A C 2.107 179.539 177.584 -0.254 0.000 1.176 56 A CA 1.869 53.813 52.037 -0.155 0.000 0.631 56 A CB -0.596 18.333 19.000 -0.119 0.000 0.814 56 A HN 0.293 nan 8.150 nan 0.000 0.446 57 Q N -0.005 119.588 119.800 -0.345 0.000 2.079 57 Q HA -0.022 4.318 4.340 0.000 0.000 0.200 57 Q C 1.864 177.389 176.000 -0.793 0.000 0.974 57 Q CA 1.555 56.977 55.803 -0.635 0.000 0.840 57 Q CB -0.505 27.802 28.738 -0.718 0.000 0.898 57 Q HN 0.672 nan 8.270 nan 0.000 0.430 58 L N -0.286 120.666 121.223 -0.450 0.000 2.046 58 L HA -0.188 4.152 4.340 0.000 0.000 0.208 58 L C 2.319 179.081 176.870 -0.180 0.000 1.077 58 L CA 0.972 55.706 54.840 -0.178 0.000 0.747 58 L CB -0.658 41.375 42.059 -0.042 0.000 0.896 58 L HN 0.260 nan 8.230 nan 0.000 0.432 59 L N -0.175 120.884 121.223 -0.272 0.000 2.042 59 L HA -0.257 4.083 4.340 0.000 0.000 0.210 59 L C 2.320 178.773 176.870 -0.695 0.000 1.076 59 L CA 1.637 56.213 54.840 -0.441 0.000 0.749 59 L CB -0.677 41.188 42.059 -0.323 0.000 0.893 59 L HN 0.321 nan 8.230 nan 0.000 0.432 60 D N -0.467 119.690 120.400 -0.405 0.000 2.104 60 D HA -0.236 4.405 4.640 0.000 0.000 0.194 60 D C 2.021 178.300 176.300 -0.035 0.000 0.994 60 D CA 1.391 55.272 54.000 -0.198 0.000 0.830 60 D CB -0.047 40.618 40.800 -0.224 0.000 0.959 60 D HN 0.197 nan 8.370 nan 0.000 0.452 61 W N 0.620 121.868 121.300 -0.087 0.000 2.363 61 W HA -0.053 4.607 4.660 0.000 0.000 0.296 61 W C 2.183 178.673 176.519 -0.048 0.000 1.212 61 W CA 0.125 57.443 57.345 -0.045 0.000 1.260 61 W CB -0.858 28.582 29.460 -0.033 0.000 1.131 61 W HN 0.128 nan 8.180 nan 0.000 0.530 62 I N -0.432 120.201 120.570 0.104 0.000 2.179 62 I HA -0.275 3.895 4.170 0.000 0.000 0.242 62 I C 2.072 178.239 176.117 0.084 0.000 1.088 62 I CA 1.619 62.943 61.300 0.040 0.000 1.357 62 I CB -1.721 36.251 38.000 -0.046 0.000 1.051 62 I HN 0.159 nan 8.210 nan 0.000 0.409 63 H N 0.463 119.579 119.070 0.076 0.000 2.352 63 H HA -0.171 4.385 4.556 0.000 0.000 0.299 63 H C 2.307 177.673 175.328 0.065 0.000 1.097 63 H CA 1.220 57.300 56.048 0.054 0.000 1.311 63 H CB 0.027 29.809 29.762 0.033 0.000 1.377 63 H HN 0.437 nan 8.280 nan 0.000 0.504 64 Q N 0.225 120.153 119.800 0.213 0.000 2.119 64 Q HA -0.081 4.259 4.340 0.000 0.000 0.201 64 Q C 2.632 178.700 176.000 0.115 0.000 0.972 64 Q CA 0.902 56.798 55.803 0.156 0.000 0.847 64 Q CB -0.002 28.843 28.738 0.177 0.000 0.903 64 Q HN 0.484 nan 8.270 nan 0.000 0.433 65 A N 0.968 123.856 122.820 0.113 0.000 1.969 65 A HA -0.020 4.300 4.320 0.000 0.000 0.218 65 A C 2.237 179.864 177.584 0.072 0.000 1.169 65 A CA 1.355 53.438 52.037 0.078 0.000 0.635 65 A CB -0.453 18.590 19.000 0.071 0.000 0.810 65 A HN 0.370 nan 8.150 nan 0.000 0.445 66 A N 0.014 122.888 122.820 0.090 0.000 1.897 66 A HA -0.111 4.209 4.320 0.000 0.000 0.215 66 A C 1.742 179.364 177.584 0.062 0.000 1.181 66 A CA 1.647 53.731 52.037 0.078 0.000 0.620 66 A CB -0.412 18.647 19.000 0.098 0.000 0.821 66 A HN 0.419 nan 8.150 nan 0.000 0.443 67 D N 0.123 120.564 120.400 0.068 0.000 2.144 67 D HA 0.004 4.644 4.640 0.000 0.000 0.200 67 D C 1.915 178.240 176.300 0.042 0.000 0.978 67 D CA 1.447 55.477 54.000 0.050 0.000 0.833 67 D CB -0.228 40.603 40.800 0.053 0.000 0.961 67 D HN 0.426 nan 8.370 nan 0.000 0.470 68 A N 0.145 122.992 122.820 0.046 0.000 2.251 68 A HA 0.457 4.777 4.320 0.000 0.000 0.209 68 A C 1.302 178.905 177.584 0.031 0.000 1.187 68 A CA 0.920 52.978 52.037 0.036 0.000 0.823 68 A CB -0.092 18.929 19.000 0.035 0.000 0.846 68 A HN 0.184 nan 8.150 nan 0.000 0.486 69 A N -0.179 122.662 122.820 0.035 0.000 2.745 69 A HA -0.194 4.126 4.320 0.000 0.000 0.296 69 A C -0.025 177.577 177.584 0.030 0.000 1.500 69 A CA 1.303 53.360 52.037 0.032 0.000 0.766 69 A CB -2.270 16.746 19.000 0.027 0.000 1.030 69 A HN 0.672 nan 8.150 nan 0.000 0.489 70 E N 0.627 120.846 120.200 0.032 0.000 2.204 70 E HA 0.500 4.850 4.350 0.000 0.000 0.276 70 E C -2.204 174.415 176.600 0.032 0.000 0.974 70 E CA -2.175 54.241 56.400 0.027 0.000 0.815 70 E CB 1.183 30.895 29.700 0.021 0.000 1.119 70 E HN 0.432 nan 8.360 nan 0.000 0.393 71 P HA 0.020 nan 4.420 nan 0.000 0.270 71 P C -0.720 176.600 177.300 0.034 0.000 1.223 71 P CA -0.114 63.010 63.100 0.039 0.000 0.785 71 P CB 0.717 32.447 31.700 0.049 0.000 0.923 72 V N 3.336 123.270 119.914 0.034 0.000 2.577 72 V HA 0.339 4.459 4.120 0.000 0.000 0.303 72 V C 0.270 176.377 176.094 0.022 0.000 1.042 72 V CA -0.516 61.801 62.300 0.029 0.000 0.872 72 V CB 1.732 33.574 31.823 0.033 0.000 0.998 72 V HN 0.363 nan 8.190 nan 0.000 0.423 73 I N 5.900 126.488 120.570 0.030 0.000 2.307 73 I HA 0.402 4.572 4.170 0.000 0.000 0.289 73 I C -0.780 175.360 176.117 0.038 0.000 1.021 73 I CA -0.454 60.861 61.300 0.024 0.000 1.224 73 I CB 1.405 39.445 38.000 0.068 0.000 1.376 73 I HN 0.370 nan 8.210 nan 0.000 0.470 74 L N 7.850 129.065 121.223 -0.013 0.000 2.325 74 L HA 0.511 4.852 4.340 0.000 0.000 0.281 74 L C -0.663 176.175 176.870 -0.054 0.000 1.004 74 L CA -0.109 54.735 54.840 0.006 0.000 0.823 74 L CB 1.246 43.310 42.059 0.008 0.000 1.236 74 L HN 0.426 nan 8.230 nan 0.000 0.415 75 N N 3.818 122.540 118.700 0.037 0.000 2.706 75 N HA 0.416 5.156 4.740 0.000 0.000 0.240 75 N C 0.310 175.890 175.510 0.117 0.000 1.039 75 N CA 0.221 53.294 53.050 0.039 0.000 0.888 75 N CB 1.689 40.259 38.487 0.139 0.000 1.128 75 N HN 0.747 nan 8.380 nan 0.000 0.512 76 A N 2.051 124.932 122.820 0.102 0.000 2.235 76 A HA 0.379 4.699 4.320 0.000 0.000 0.208 76 A C 1.421 179.052 177.584 0.079 0.000 1.172 76 A CA 0.768 52.855 52.037 0.084 0.000 0.786 76 A CB -0.789 18.241 19.000 0.050 0.000 0.804 76 A HN 0.882 nan 8.150 nan 0.000 0.479 77 G N -0.745 108.127 108.800 0.120 0.000 2.591 77 G HA2 -0.219 3.741 3.960 0.000 0.000 0.298 77 G HA3 -0.219 3.741 3.960 0.000 0.000 0.298 77 G C 1.383 176.311 174.900 0.046 0.000 1.195 77 G CA 0.466 45.619 45.100 0.089 0.000 0.989 77 G HN 1.274 nan 8.290 nan 0.000 0.551 78 G N -0.191 108.658 108.800 0.081 0.000 2.432 78 G HA2 0.124 4.084 3.960 0.000 0.000 0.219 78 G HA3 0.124 4.084 3.960 0.000 0.000 0.219 78 G C 1.910 176.857 174.900 0.079 0.000 1.135 78 G CA 1.316 46.503 45.100 0.145 0.000 0.767 78 G HN 0.804 nan 8.290 nan 0.000 0.550 79 L N 0.881 122.120 121.223 0.025 0.000 2.362 79 L HA -0.063 4.277 4.340 0.000 0.000 0.219 79 L C 2.969 179.833 176.870 -0.010 0.000 1.134 79 L CA 1.030 55.879 54.840 0.016 0.000 0.807 79 L CB -0.771 41.292 42.059 0.007 0.000 0.927 79 L HN 0.143 nan 8.230 nan 0.000 0.447 80 T N -1.492 112.983 114.554 -0.132 0.000 2.737 80 T HA -0.201 4.149 4.350 0.000 0.000 0.269 80 T C 1.488 176.099 174.700 -0.149 0.000 1.040 80 T CA 1.402 63.372 62.100 -0.217 0.000 1.142 80 T CB -0.284 68.310 68.868 -0.455 0.000 0.861 80 T HN 0.462 nan 8.240 nan 0.000 0.456 81 H N -0.109 119.088 119.070 0.211 0.000 2.586 81 H HA 0.263 4.819 4.556 0.000 0.000 0.273 81 H C 2.162 177.711 175.328 0.368 0.000 0.997 81 H CA 1.291 57.484 56.048 0.241 0.000 1.177 81 H CB 0.213 30.098 29.762 0.206 0.000 1.471 81 H HN 0.568 nan 8.280 nan 0.000 0.538 82 T N -3.534 111.246 114.554 0.377 0.000 3.048 82 T HA 0.092 4.442 4.350 0.000 0.000 0.254 82 T C 0.983 175.687 174.700 0.005 0.000 0.942 82 T CA -0.173 62.076 62.100 0.248 0.000 0.931 82 T CB 0.021 68.968 68.868 0.130 0.000 1.220 82 T HN 0.031 nan 8.240 nan 0.000 0.503 83 S N 1.561 117.236 115.700 -0.042 0.000 2.399 83 S HA 0.454 4.925 4.470 0.000 0.000 0.301 83 S C 1.165 175.573 174.600 -0.321 0.000 1.093 83 S CA -0.590 57.517 58.200 -0.155 0.000 1.077 83 S CB 0.505 63.665 63.200 -0.067 0.000 0.980 83 S HN 0.256 nan 8.310 nan 0.000 0.494 84 V N 5.736 125.377 119.914 -0.456 0.000 2.453 84 V HA -0.102 4.018 4.120 0.000 0.000 0.247 84 V C 2.681 178.668 176.094 -0.178 0.000 1.048 84 V CA 2.043 64.095 62.300 -0.413 0.000 1.049 84 V CB -1.133 30.468 31.823 -0.369 0.000 0.672 84 V HN 0.919 nan 8.190 nan 0.000 0.457 85 A N -0.024 122.717 122.820 -0.131 0.000 1.940 85 A HA -0.221 4.099 4.320 0.000 0.000 0.219 85 A C 2.162 179.718 177.584 -0.046 0.000 1.176 85 A CA 2.152 54.148 52.037 -0.067 0.000 0.631 85 A CB -0.537 18.429 19.000 -0.057 0.000 0.814 85 A HN 0.452 nan 8.150 nan 0.000 0.446 86 L N -0.199 120.989 121.223 -0.058 0.000 2.093 86 L HA -0.066 4.274 4.340 0.000 0.000 0.208 86 L C 2.443 179.306 176.870 -0.011 0.000 1.085 86 L CA 2.215 57.033 54.840 -0.037 0.000 0.755 86 L CB -0.615 41.426 42.059 -0.029 0.000 0.904 86 L HN 0.486 nan 8.230 nan 0.000 0.435 87 R N -0.523 119.969 120.500 -0.013 0.000 2.091 87 R HA -0.188 4.152 4.340 0.000 0.000 0.238 87 R C 1.783 178.097 176.300 0.023 0.000 1.136 87 R CA 1.986 58.099 56.100 0.022 0.000 0.959 87 R CB -0.382 29.940 30.300 0.036 0.000 0.856 87 R HN 0.395 nan 8.270 nan 0.000 0.437 88 D N 0.292 120.697 120.400 0.008 0.000 2.144 88 D HA -0.116 4.524 4.640 0.000 0.000 0.199 88 D C 1.723 178.056 176.300 0.054 0.000 0.984 88 D CA 1.474 55.489 54.000 0.025 0.000 0.834 88 D CB -0.233 40.575 40.800 0.013 0.000 0.955 88 D HN 0.407 nan 8.370 nan 0.000 0.465 89 A N 0.213 123.069 122.820 0.061 0.000 1.898 89 A HA -0.164 4.156 4.320 0.000 0.000 0.216 89 A C 2.432 180.065 177.584 0.080 0.000 1.181 89 A CA 1.110 53.209 52.037 0.102 0.000 0.620 89 A CB -0.844 18.158 19.000 0.004 0.000 0.819 89 A HN 0.348 nan 8.150 nan 0.000 0.442 90 C N -0.807 118.521 119.300 0.047 0.000 2.432 90 C HA 0.156 4.616 4.460 0.000 0.000 0.282 90 C C 3.127 178.146 174.990 0.048 0.000 1.388 90 C CA 0.396 59.441 59.018 0.044 0.000 1.777 90 C CB -1.365 26.395 27.740 0.035 0.000 1.882 90 C HN 0.688 nan 8.230 nan 0.000 0.520 91 A N 0.375 123.225 122.820 0.049 0.000 2.070 91 A HA -0.163 4.157 4.320 0.000 0.000 0.220 91 A C 2.022 179.632 177.584 0.045 0.000 1.159 91 A CA 1.247 53.310 52.037 0.044 0.000 0.656 91 A CB -0.435 18.589 19.000 0.040 0.000 0.800 91 A HN 0.712 nan 8.150 nan 0.000 0.453 92 E N -0.529 119.705 120.200 0.057 0.000 2.358 92 E HA 0.056 4.406 4.350 0.000 0.000 0.195 92 E C -0.330 176.301 176.600 0.052 0.000 1.010 92 E CA -0.223 56.210 56.400 0.056 0.000 0.856 92 E CB -0.111 29.634 29.700 0.076 0.000 0.795 92 E HN 0.578 nan 8.360 nan 0.000 0.504 93 L N 1.790 123.045 121.223 0.053 0.000 2.477 93 L HA -0.021 4.319 4.340 0.000 0.000 0.272 93 L C 1.573 178.466 176.870 0.038 0.000 1.157 93 L CA -0.234 54.634 54.840 0.047 0.000 0.889 93 L CB 0.845 42.931 42.059 0.045 0.000 1.158 93 L HN 0.068 nan 8.230 nan 0.000 0.473 94 S N 1.601 117.323 115.700 0.036 0.000 2.458 94 S HA 0.164 4.634 4.470 0.000 0.000 0.223 94 S C 0.873 175.492 174.600 0.032 0.000 1.019 94 S CA 0.084 58.303 58.200 0.032 0.000 0.937 94 S CB 0.216 63.433 63.200 0.029 0.000 0.788 94 S HN 0.630 nan 8.310 nan 0.000 0.511 95 A N 2.655 125.496 122.820 0.035 0.000 2.286 95 A HA 0.686 5.006 4.320 0.000 0.000 0.286 95 A C -2.617 174.991 177.584 0.040 0.000 1.097 95 A CA -1.822 50.237 52.037 0.037 0.000 0.821 95 A CB -0.500 18.522 19.000 0.037 0.000 1.076 95 A HN 0.259 nan 8.150 nan 0.000 0.490 96 P HA 0.220 nan 4.420 nan 0.000 0.265 96 P C -0.926 176.395 177.300 0.035 0.000 1.187 96 P CA 0.179 63.312 63.100 0.056 0.000 0.766 96 P CB 0.280 32.053 31.700 0.122 0.000 0.820 97 L N 4.943 126.170 121.223 0.006 0.000 2.319 97 L HA 0.445 4.786 4.340 0.000 0.000 0.281 97 L C -1.172 175.665 176.870 -0.056 0.000 1.005 97 L CA -0.243 54.591 54.840 -0.011 0.000 0.828 97 L CB 0.566 42.623 42.059 -0.002 0.000 1.227 97 L HN 0.137 nan 8.230 nan 0.000 0.415 98 I N 4.236 124.765 120.570 -0.068 0.000 2.355 98 I HA 0.367 4.537 4.170 0.000 0.000 0.288 98 I C 0.158 176.193 176.117 -0.137 0.000 0.999 98 I CA -0.367 60.857 61.300 -0.128 0.000 1.163 98 I CB 1.302 39.219 38.000 -0.138 0.000 1.316 98 I HN 0.707 nan 8.210 nan 0.000 0.454 99 E N 5.729 125.829 120.200 -0.166 0.000 2.229 99 E HA 0.468 4.818 4.350 0.000 0.000 0.283 99 E C -1.407 174.984 176.600 -0.348 0.000 1.030 99 E CA -0.342 55.916 56.400 -0.238 0.000 0.836 99 E CB 1.320 30.905 29.700 -0.191 0.000 1.068 99 E HN 0.406 nan 8.360 nan 0.000 0.401 100 V N 5.609 125.234 119.914 -0.482 0.000 2.588 100 V HA 0.323 4.443 4.120 0.000 0.000 0.304 100 V C -0.742 174.952 176.094 -0.666 0.000 1.042 100 V CA -0.828 61.149 62.300 -0.537 0.000 0.877 100 V CB 1.793 33.223 31.823 -0.655 0.000 0.996 100 V HN 0.698 nan 8.190 nan 0.000 0.425 101 H N 4.138 123.112 119.070 -0.161 0.000 2.600 101 H HA 0.522 5.078 4.556 0.000 0.000 0.357 101 H C 0.698 176.002 175.328 -0.039 0.000 1.106 101 H CA -0.640 55.368 56.048 -0.067 0.000 1.193 101 H CB 2.456 32.211 29.762 -0.013 0.000 1.594 101 H HN 0.470 nan 8.280 nan 0.000 0.526 102 I N 0.965 121.651 120.570 0.192 0.000 2.163 102 I HA -0.180 3.990 4.170 0.000 0.000 0.240 102 I C 1.255 177.461 176.117 0.148 0.000 1.081 102 I CA 0.983 62.398 61.300 0.192 0.000 1.353 102 I CB 0.023 38.215 38.000 0.320 0.000 1.054 102 I HN 0.423 nan 8.210 nan 0.000 0.407 103 S N 1.075 116.867 115.700 0.154 0.000 2.617 103 S HA 0.126 4.596 4.470 0.000 0.000 0.269 103 S C 0.154 174.755 174.600 0.002 0.000 1.292 103 S CA -0.740 57.465 58.200 0.007 0.000 1.010 103 S CB 0.968 64.084 63.200 -0.141 0.000 0.944 103 S HN 0.221 nan 8.310 nan 0.000 0.536 104 N N 1.510 120.189 118.700 -0.035 0.000 2.402 104 N HA 0.052 4.792 4.740 0.000 0.000 0.259 104 N C 0.681 176.129 175.510 -0.104 0.000 1.167 104 N CA -0.105 52.928 53.050 -0.028 0.000 0.949 104 N CB 0.554 39.038 38.487 -0.005 0.000 1.212 104 N HN 0.538 nan 8.380 nan 0.000 0.493 105 V N 4.522 124.323 119.914 -0.188 0.000 2.913 105 V HA -0.129 3.991 4.120 0.000 0.000 0.260 105 V C 1.428 177.268 176.094 -0.423 0.000 1.098 105 V CA 1.419 63.513 62.300 -0.343 0.000 1.121 105 V CB -0.668 30.904 31.823 -0.418 0.000 0.714 105 V HN 0.708 nan 8.190 nan 0.000 0.487 106 H N -0.828 118.168 119.070 -0.123 0.000 2.551 106 H HA 0.278 4.834 4.556 0.000 0.000 0.266 106 H C 2.002 177.251 175.328 -0.130 0.000 0.964 106 H CA 0.951 56.916 56.048 -0.137 0.000 1.180 106 H CB 0.196 29.896 29.762 -0.103 0.000 1.408 106 H HN 0.510 nan 8.280 nan 0.000 0.563 107 A N 0.980 123.779 122.820 -0.036 0.000 2.275 107 A HA 0.113 4.433 4.320 0.000 0.000 0.212 107 A C 1.500 179.017 177.584 -0.112 0.000 1.201 107 A CA -0.128 51.873 52.037 -0.060 0.000 0.843 107 A CB 0.161 19.131 19.000 -0.050 0.000 0.873 107 A HN 0.173 nan 8.150 nan 0.000 0.492 108 R N -0.159 120.239 120.500 -0.171 0.000 2.942 108 R HA 0.452 4.792 4.340 0.000 0.000 0.212 108 R C -0.600 175.531 176.300 -0.280 0.000 1.562 108 R CA -0.872 55.095 56.100 -0.222 0.000 0.941 108 R CB -0.080 30.062 30.300 -0.263 0.000 2.365 108 R HN 0.206 nan 8.270 nan 0.000 0.524 109 E N 1.287 121.233 120.200 -0.422 0.000 2.398 109 E HA -0.084 4.266 4.350 0.000 0.000 0.263 109 E C 0.518 176.780 176.600 -0.565 0.000 1.046 109 E CA 0.109 56.185 56.400 -0.540 0.000 0.908 109 E CB 0.635 29.778 29.700 -0.928 0.000 0.963 109 E HN 0.408 nan 8.360 nan 0.000 0.431 110 E N 1.802 121.807 120.200 -0.326 0.000 2.118 110 E HA -0.222 4.128 4.350 0.000 0.000 0.195 110 E C 1.298 177.823 176.600 -0.125 0.000 0.992 110 E CA 1.464 57.769 56.400 -0.160 0.000 0.804 110 E CB -0.223 29.480 29.700 0.005 0.000 0.741 110 E HN 0.665 nan 8.360 nan 0.000 0.458 111 F N -0.701 119.226 119.950 -0.039 0.000 2.546 111 F HA 0.133 4.660 4.527 0.000 0.000 0.298 111 F C 1.615 177.283 175.800 -0.220 0.000 1.120 111 F CA 0.562 58.541 58.000 -0.035 0.000 1.456 111 F CB -0.325 38.653 39.000 -0.036 0.000 1.088 111 F HN -0.110 nan 8.300 nan 0.000 0.572 112 R N 0.447 120.571 120.500 -0.626 0.000 2.300 112 R HA 0.200 4.540 4.340 0.000 0.000 0.199 112 R C 1.432 177.429 176.300 -0.507 0.000 0.920 112 R CA 0.044 55.623 56.100 -0.869 0.000 1.046 112 R CB -0.083 29.711 30.300 -0.843 0.000 0.984 112 R HN 0.321 nan 8.270 nan 0.000 0.493 113 R N 0.218 120.462 120.500 -0.427 0.000 2.334 113 R HA 0.076 4.416 4.340 0.000 0.000 0.220 113 R C -0.030 175.956 176.300 -0.524 0.000 0.917 113 R CA 0.376 56.196 56.100 -0.466 0.000 1.073 113 R CB 0.352 30.372 30.300 -0.467 0.000 1.056 113 R HN 0.253 nan 8.270 nan 0.000 0.506 114 H N -0.542 118.531 119.070 0.004 0.000 2.551 114 H HA 0.104 4.660 4.556 0.000 0.000 0.238 114 H C -0.254 175.052 175.328 -0.037 0.000 1.345 114 H CA -0.405 55.633 56.048 -0.018 0.000 1.105 114 H CB 0.617 30.339 29.762 -0.067 0.000 1.805 114 H HN -0.040 nan 8.280 nan 0.000 0.553 115 S N 0.453 116.228 115.700 0.125 0.000 2.573 115 S HA -0.101 4.369 4.470 0.000 0.000 0.297 115 S C 1.032 175.654 174.600 0.037 0.000 1.280 115 S CA -0.083 58.190 58.200 0.122 0.000 1.061 115 S CB 0.289 63.573 63.200 0.141 0.000 0.812 115 S HN 0.352 nan 8.310 nan 0.000 0.500 116 Y N 3.528 123.888 120.300 0.100 0.000 2.457 116 Y HA 0.117 4.667 4.550 0.000 0.000 0.292 116 Y C 1.695 177.626 175.900 0.051 0.000 1.125 116 Y CA 0.852 58.995 58.100 0.072 0.000 1.254 116 Y CB -0.021 38.472 38.460 0.055 0.000 1.012 116 Y HN 0.592 nan 8.280 nan 0.000 0.555 117 L N -2.254 119.078 121.223 0.181 0.000 2.298 117 L HA -0.066 4.274 4.340 0.000 0.000 0.209 117 L C 2.332 179.244 176.870 0.071 0.000 1.084 117 L CA 0.435 55.339 54.840 0.107 0.000 0.816 117 L CB -0.486 41.617 42.059 0.072 0.000 0.967 117 L HN -0.053 nan 8.230 nan 0.000 0.460 118 S N 0.692 116.436 115.700 0.074 0.000 2.365 118 S HA -0.124 4.346 4.470 0.000 0.000 0.225 118 S C -0.452 174.171 174.600 0.039 0.000 1.039 118 S CA 1.769 59.999 58.200 0.051 0.000 1.033 118 S CB -1.052 62.189 63.200 0.069 0.000 0.887 118 S HN 0.311 nan 8.310 nan 0.000 0.447 119 P HA 0.051 nan 4.420 nan 0.000 0.226 119 P C 1.124 178.447 177.300 0.038 0.000 1.153 119 P CA 0.724 63.850 63.100 0.043 0.000 0.777 119 P CB -0.191 31.542 31.700 0.055 0.000 0.794 120 I N -6.186 114.409 120.570 0.042 0.000 4.181 120 I HA 0.416 4.586 4.170 0.000 0.000 0.331 120 I C 0.856 176.984 176.117 0.018 0.000 1.312 120 I CA -0.508 60.812 61.300 0.034 0.000 1.146 120 I CB -0.165 37.862 38.000 0.046 0.000 1.074 120 I HN -0.292 nan 8.210 nan 0.000 0.402 121 A N 1.290 124.115 122.820 0.007 0.000 2.313 121 A HA 0.440 4.760 4.320 0.000 0.000 0.261 121 A C 1.297 178.859 177.584 -0.036 0.000 1.090 121 A CA 0.324 52.350 52.037 -0.019 0.000 0.807 121 A CB 0.192 19.170 19.000 -0.036 0.000 1.055 121 A HN 0.303 nan 8.150 nan 0.000 0.492 122 T N 0.330 114.847 114.554 -0.061 0.000 2.770 122 T HA 0.294 4.644 4.350 0.000 0.000 0.263 122 T C 0.966 175.581 174.700 -0.142 0.000 1.039 122 T CA 1.495 63.542 62.100 -0.088 0.000 1.142 122 T CB -0.219 68.589 68.868 -0.101 0.000 0.868 122 T HN 1.226 nan 8.240 nan 0.000 0.435 123 G N -0.327 108.361 108.800 -0.187 0.000 2.660 123 G HA2 0.551 4.511 3.960 0.000 0.000 0.290 123 G HA3 0.551 4.511 3.960 0.000 0.000 0.290 123 G C -2.044 172.757 174.900 -0.165 0.000 1.432 123 G CA -0.616 44.364 45.100 -0.201 0.000 0.807 123 G HN 0.139 nan 8.290 nan 0.000 0.485 124 V N 0.700 120.537 119.914 -0.129 0.000 2.531 124 V HA 0.537 4.657 4.120 0.000 0.000 0.301 124 V C -0.438 175.599 176.094 -0.095 0.000 1.034 124 V CA -0.555 61.684 62.300 -0.103 0.000 0.865 124 V CB 1.577 33.385 31.823 -0.025 0.000 0.995 124 V HN 0.640 nan 8.190 nan 0.000 0.424 125 I N 4.608 125.103 120.570 -0.126 0.000 2.389 125 I HA 0.608 4.778 4.170 0.000 0.000 0.288 125 I C -0.814 175.260 176.117 -0.071 0.000 0.999 125 I CA -0.731 60.512 61.300 -0.096 0.000 1.129 125 I CB 1.980 39.908 38.000 -0.121 0.000 1.288 125 I HN 0.299 nan 8.210 nan 0.000 0.444 126 V N 4.785 124.701 119.914 0.003 0.000 2.709 126 V HA 0.613 4.733 4.120 0.000 0.000 0.308 126 V C 0.695 176.818 176.094 0.049 0.000 1.062 126 V CA 0.129 62.466 62.300 0.061 0.000 0.901 126 V CB 1.735 33.635 31.823 0.129 0.000 1.003 126 V HN 1.006 nan 8.190 nan 0.000 0.425 127 G N 4.129 112.959 108.800 0.049 0.000 2.159 127 G HA2 -0.216 3.744 3.960 0.000 0.000 0.256 127 G HA3 -0.216 3.744 3.960 0.000 0.000 0.256 127 G C 0.401 175.316 174.900 0.026 0.000 0.977 127 G CA 0.469 45.589 45.100 0.033 0.000 0.652 127 G HN 0.677 nan 8.290 nan 0.000 0.531 128 L N 0.703 121.939 121.223 0.023 0.000 2.685 128 L HA 0.443 4.783 4.340 0.000 0.000 0.233 128 L C 1.906 178.800 176.870 0.040 0.000 1.173 128 L CA 0.241 55.095 54.840 0.023 0.000 0.961 128 L CB -0.592 41.474 42.059 0.011 0.000 1.217 128 L HN 0.872 nan 8.230 nan 0.000 0.478 129 G N 1.039 109.873 108.800 0.057 0.000 2.564 129 G HA2 -0.380 3.581 3.960 0.000 0.000 0.273 129 G HA3 -0.380 3.581 3.960 0.000 0.000 0.273 129 G C 0.543 175.524 174.900 0.135 0.000 1.242 129 G CA 0.286 45.442 45.100 0.094 0.000 0.951 129 G HN 0.101 nan 8.290 nan 0.000 0.564 130 I N 0.969 121.634 120.570 0.159 0.000 2.493 130 I HA -0.051 4.119 4.170 0.000 0.000 0.254 130 I C 2.836 179.088 176.117 0.225 0.000 1.160 130 I CA 2.403 63.840 61.300 0.228 0.000 1.445 130 I CB -0.206 37.869 38.000 0.126 0.000 1.086 130 I HN 0.616 nan 8.210 nan 0.000 0.433 131 Q N -0.100 119.776 119.800 0.126 0.000 2.291 131 Q HA -0.154 4.186 4.340 0.000 0.000 0.205 131 Q C 2.221 178.270 176.000 0.082 0.000 0.970 131 Q CA 1.184 57.043 55.803 0.093 0.000 0.876 131 Q CB -0.299 28.474 28.738 0.058 0.000 0.935 131 Q HN 0.623 nan 8.270 nan 0.000 0.455 132 G N -0.138 108.691 108.800 0.048 0.000 2.469 132 G HA2 -0.293 3.668 3.960 0.000 0.000 0.219 132 G HA3 -0.293 3.668 3.960 0.000 0.000 0.219 132 G C 0.850 175.706 174.900 -0.074 0.000 1.150 132 G CA 1.024 46.094 45.100 -0.050 0.000 0.763 132 G HN 0.416 nan 8.290 nan 0.000 0.561 133 Y N 0.567 120.866 120.300 -0.003 0.000 2.181 133 Y HA -0.022 4.529 4.550 0.000 0.000 0.288 133 Y C 2.826 178.725 175.900 -0.002 0.000 1.146 133 Y CA 1.007 59.100 58.100 -0.011 0.000 1.164 133 Y CB -0.256 38.192 38.460 -0.021 0.000 0.982 133 Y HN 0.086 nan 8.280 nan 0.000 0.515 134 L N -0.806 120.517 121.223 0.167 0.000 2.109 134 L HA -0.179 4.161 4.340 0.000 0.000 0.207 134 L C 2.092 179.009 176.870 0.077 0.000 1.086 134 L CA 0.961 55.860 54.840 0.098 0.000 0.760 134 L CB -0.681 41.422 42.059 0.072 0.000 0.910 134 L HN 0.278 nan 8.230 nan 0.000 0.437 135 L N -0.047 121.215 121.223 0.065 0.000 2.093 135 L HA -0.118 4.222 4.340 0.000 0.000 0.208 135 L C 2.939 179.856 176.870 0.079 0.000 1.085 135 L CA 0.935 55.811 54.840 0.061 0.000 0.755 135 L CB -0.735 41.346 42.059 0.037 0.000 0.904 135 L HN 0.215 nan 8.230 nan 0.000 0.435 136 A N 0.365 123.215 122.820 0.051 0.000 1.902 136 A HA -0.170 4.150 4.320 0.000 0.000 0.217 136 A C 2.277 179.938 177.584 0.127 0.000 1.181 136 A CA 1.405 53.475 52.037 0.055 0.000 0.623 136 A CB -0.693 18.301 19.000 -0.010 0.000 0.818 136 A HN 0.340 nan 8.150 nan 0.000 0.443 137 L N -1.267 120.019 121.223 0.105 0.000 2.042 137 L HA -0.192 4.148 4.340 0.000 0.000 0.210 137 L C 2.820 179.750 176.870 0.100 0.000 1.076 137 L CA 1.819 56.717 54.840 0.096 0.000 0.749 137 L CB -0.384 41.717 42.059 0.070 0.000 0.893 137 L HN 0.449 nan 8.230 nan 0.000 0.432 138 R N -0.987 119.575 120.500 0.103 0.000 2.092 138 R HA -0.228 4.112 4.340 0.000 0.000 0.231 138 R C 2.418 178.791 176.300 0.123 0.000 1.119 138 R CA 1.373 57.527 56.100 0.089 0.000 0.970 138 R CB -0.347 29.999 30.300 0.077 0.000 0.864 138 R HN 0.303 nan 8.270 nan 0.000 0.440 139 Y N 0.944 121.281 120.300 0.061 0.000 2.145 139 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 139 Y C 1.686 177.673 175.900 0.146 0.000 1.145 139 Y CA 1.803 59.965 58.100 0.104 0.000 1.148 139 Y CB -0.192 38.294 38.460 0.043 0.000 0.981 139 Y HN 0.023 nan 8.280 nan 0.000 0.507 140 L N -0.164 121.155 121.223 0.161 0.000 2.141 140 L HA -0.148 4.192 4.340 0.000 0.000 0.209 140 L C 2.775 179.649 176.870 0.005 0.000 1.094 140 L CA 0.881 55.760 54.840 0.065 0.000 0.763 140 L CB -0.930 41.203 42.059 0.124 0.000 0.908 140 L HN 0.354 nan 8.230 nan 0.000 0.437 141 A N -0.448 122.381 122.820 0.015 0.000 1.933 141 A HA -0.151 4.169 4.320 0.000 0.000 0.218 141 A C 1.287 178.845 177.584 -0.043 0.000 1.175 141 A CA 0.994 53.028 52.037 -0.006 0.000 0.628 141 A CB -0.270 18.732 19.000 0.004 0.000 0.814 141 A HN 0.314 nan 8.150 nan 0.000 0.444 142 E N -1.653 118.502 120.200 -0.075 0.000 2.342 142 E HA 0.467 4.817 4.350 0.000 0.000 0.257 142 E C -0.107 176.399 176.600 -0.157 0.000 1.150 142 E CA 0.027 56.321 56.400 -0.177 0.000 0.926 142 E CB 0.250 29.789 29.700 -0.269 0.000 1.074 142 E HN 0.536 nan 8.360 nan 0.000 0.449 143 H N 0.000 118.945 119.070 -0.208 0.000 2.539 143 H HA 0.000 4.556 4.556 0.000 0.000 0.296 143 H CA 0.000 55.934 56.048 -0.189 0.000 1.023 143 H CB 0.000 29.573 29.762 -0.316 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496