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_U 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 42.059 42.059 0.001 0.000 0.961 4 I N 3.096 123.666 120.570 0.000 0.000 2.396 4 I HA 0.436 4.606 4.170 0.000 0.000 0.292 4 I C -0.000 176.117 176.117 0.000 0.000 0.999 4 I CA -0.296 61.001 61.300 -0.005 0.000 1.310 4 I CB 1.671 39.666 38.000 -0.008 0.000 1.404 4 I HN 0.116 nan 8.210 nan 0.000 0.496 5 V N 6.373 126.284 119.914 -0.005 0.000 2.540 5 V HA 0.388 4.508 4.120 0.000 0.000 0.302 5 V C -0.294 175.790 176.094 -0.017 0.000 1.035 5 V CA -0.907 61.395 62.300 0.003 0.000 0.873 5 V CB 1.759 33.592 31.823 0.016 0.000 0.992 5 V HN 0.638 nan 8.190 nan 0.000 0.428 6 N N 3.420 122.112 118.700 -0.014 0.000 2.439 6 N HA 0.359 5.099 4.740 0.000 0.000 0.249 6 N C -0.827 174.667 175.510 -0.026 0.000 1.003 6 N CA -0.244 52.780 53.050 -0.044 0.000 0.942 6 N CB 2.247 40.710 38.487 -0.041 0.000 1.115 6 N HN 0.376 nan 8.380 nan 0.000 0.505 7 V N 4.568 124.453 119.914 -0.048 0.000 2.364 7 V HA 0.392 4.512 4.120 0.000 0.000 0.272 7 V C 0.409 176.481 176.094 -0.036 0.000 1.036 7 V CA -0.438 61.858 62.300 -0.007 0.000 0.880 7 V CB 0.552 32.366 31.823 -0.016 0.000 0.991 7 V HN 0.489 nan 8.190 nan 0.000 0.460 8 I N 5.291 125.880 120.570 0.032 0.000 2.389 8 I HA 0.453 4.623 4.170 0.000 0.000 0.288 8 I C -0.344 175.848 176.117 0.126 0.000 0.999 8 I CA -0.414 60.920 61.300 0.056 0.000 1.129 8 I CB 1.628 39.694 38.000 0.111 0.000 1.288 8 I HN 0.501 nan 8.210 nan 0.000 0.444 9 N N 4.341 123.125 118.700 0.140 0.000 2.399 9 N HA 0.462 5.202 4.740 0.000 0.000 0.295 9 N C 0.126 175.713 175.510 0.129 0.000 1.048 9 N CA -0.222 52.920 53.050 0.153 0.000 0.886 9 N CB 2.387 40.979 38.487 0.176 0.000 1.185 9 N HN 0.751 nan 8.380 nan 0.000 0.487 10 G N 1.319 110.176 108.800 0.095 0.000 2.509 10 G HA2 0.368 4.328 3.960 0.000 0.000 0.269 10 G HA3 0.368 4.328 3.960 0.000 0.000 0.269 10 G C -2.544 172.371 174.900 0.026 0.000 1.416 10 G CA -0.989 44.149 45.100 0.064 0.000 1.052 10 G HN 0.290 nan 8.290 nan 0.000 0.542 11 P HA 0.085 nan 4.420 nan 0.000 0.266 11 P C 0.077 177.361 177.300 -0.025 0.000 1.195 11 P CA 0.231 63.326 63.100 -0.009 0.000 0.768 11 P CB 0.437 32.136 31.700 -0.001 0.000 0.838 12 N N 0.089 118.765 118.700 -0.041 0.000 2.955 12 N HA -0.181 4.559 4.740 0.000 0.000 0.230 12 N C 0.572 176.024 175.510 -0.097 0.000 0.891 12 N CA 0.878 53.892 53.050 -0.061 0.000 1.002 12 N CB -1.584 36.870 38.487 -0.054 0.000 1.063 12 N HN 0.346 nan 8.380 nan 0.000 0.601 13 L N 0.365 121.534 121.223 -0.090 0.000 2.558 13 L HA 0.143 4.483 4.340 0.000 0.000 0.225 13 L C 2.259 179.058 176.870 -0.119 0.000 1.128 13 L CA 1.021 55.816 54.840 -0.076 0.000 0.868 13 L CB 0.021 42.081 42.059 0.001 0.000 1.006 13 L HN 0.261 nan 8.230 nan 0.000 0.454 14 G N -0.783 107.902 108.800 -0.193 0.000 2.712 14 G HA2 -0.098 3.862 3.960 0.000 0.000 0.212 14 G HA3 -0.098 3.862 3.960 0.000 0.000 0.212 14 G C 1.590 176.442 174.900 -0.080 0.000 1.142 14 G CA -0.115 44.840 45.100 -0.241 0.000 0.789 14 G HN 0.129 nan 8.290 nan 0.000 0.535 15 R N -0.199 120.269 120.500 -0.052 0.000 2.300 15 R HA 0.238 4.578 4.340 0.000 0.000 0.199 15 R C 0.673 176.980 176.300 0.011 0.000 0.920 15 R CA -0.384 55.706 56.100 -0.016 0.000 1.046 15 R CB -0.352 29.937 30.300 -0.018 0.000 0.984 15 R HN 0.310 nan 8.270 nan 0.000 0.493 16 L N 0.378 121.612 121.223 0.018 0.000 2.573 16 L HA -0.147 4.193 4.340 0.000 0.000 0.290 16 L C 1.592 178.502 176.870 0.066 0.000 1.247 16 L CA 1.396 56.268 54.840 0.052 0.000 0.876 16 L CB 0.154 42.262 42.059 0.081 0.000 1.123 16 L HN 0.493 nan 8.230 nan 0.000 0.505 17 G N 2.578 111.426 108.800 0.079 0.000 2.611 17 G HA2 -0.263 3.697 3.960 0.000 0.000 0.208 17 G HA3 -0.263 3.697 3.960 0.000 0.000 0.208 17 G C 1.000 175.939 174.900 0.064 0.000 1.201 17 G CA 0.251 45.391 45.100 0.066 0.000 0.739 17 G HN 0.717 nan 8.290 nan 0.000 0.528 18 R N 0.494 121.029 120.500 0.059 0.000 2.307 18 R HA 0.365 4.705 4.340 0.000 0.000 0.200 18 R C 1.072 177.414 176.300 0.070 0.000 0.893 18 R CA -0.176 55.957 56.100 0.055 0.000 1.042 18 R CB 0.247 30.571 30.300 0.040 0.000 1.059 18 R HN 0.250 nan 8.270 nan 0.000 0.530 19 R N 3.887 124.437 120.500 0.084 0.000 2.291 19 R HA -0.025 4.315 4.340 0.000 0.000 0.333 19 R C -0.477 175.947 176.300 0.206 0.000 1.082 19 R CA 0.302 56.471 56.100 0.114 0.000 0.948 19 R CB 0.219 30.558 30.300 0.066 0.000 1.009 19 R HN 0.451 nan 8.270 nan 0.000 0.460 20 E N 3.318 123.617 120.200 0.165 0.000 1.757 20 E HA -0.198 4.152 4.350 0.000 0.000 0.182 20 E C -1.947 174.728 176.600 0.125 0.000 1.337 20 E CA -0.139 56.344 56.400 0.137 0.000 0.563 20 E CB -0.529 29.249 29.700 0.131 0.000 1.024 20 E HN 0.424 nan 8.360 nan 0.000 0.278 21 P HA -0.181 nan 4.420 nan 0.000 0.218 21 P C 1.409 178.727 177.300 0.029 0.000 1.148 21 P CA 1.876 65.022 63.100 0.077 0.000 0.822 21 P CB 0.094 31.828 31.700 0.056 0.000 0.784 22 A N -1.063 121.754 122.820 -0.004 0.000 2.178 22 A HA -0.071 4.249 4.320 0.000 0.000 0.218 22 A C 2.000 179.526 177.584 -0.096 0.000 1.157 22 A CA 1.492 53.507 52.037 -0.037 0.000 0.689 22 A CB -1.117 17.863 19.000 -0.033 0.000 0.787 22 A HN 0.118 nan 8.150 nan 0.000 0.465 23 V N -3.211 116.599 119.914 -0.173 0.000 3.151 23 V HA 0.032 4.152 4.120 0.000 0.000 0.241 23 V C 1.494 177.312 176.094 -0.459 0.000 1.173 23 V CA 0.806 62.862 62.300 -0.407 0.000 1.154 23 V CB -0.560 30.851 31.823 -0.687 0.000 0.898 23 V HN 0.621 nan 8.190 nan 0.000 0.473 24 Y N 0.607 120.929 120.300 0.036 0.000 2.481 24 Y HA 0.603 5.153 4.550 0.000 0.000 0.247 24 Y C 1.319 177.252 175.900 0.055 0.000 1.151 24 Y CA 0.333 58.465 58.100 0.054 0.000 1.238 24 Y CB 0.933 39.432 38.460 0.066 0.000 1.179 24 Y HN 0.328 nan 8.280 nan 0.000 0.524 25 G N 0.263 109.148 108.800 0.140 0.000 2.756 25 G HA2 -0.099 3.861 3.960 0.000 0.000 0.678 25 G HA3 -0.099 3.861 3.960 0.000 0.000 0.678 25 G C 0.668 175.627 174.900 0.099 0.000 1.349 25 G CA -0.444 44.717 45.100 0.101 0.000 0.847 25 G HN 0.441 nan 8.290 nan 0.000 0.548 26 G N -0.985 107.856 108.800 0.069 0.000 3.088 26 G HA2 0.441 4.401 3.960 0.000 0.000 0.217 26 G HA3 0.441 4.401 3.960 0.000 0.000 0.217 26 G C 0.698 175.629 174.900 0.051 0.000 1.159 26 G CA 1.215 46.349 45.100 0.057 0.000 0.760 26 G HN 1.034 nan 8.290 nan 0.000 0.550 27 T N 2.122 116.709 114.554 0.055 0.000 2.814 27 T HA 0.391 4.741 4.350 0.000 0.000 0.297 27 T C 0.917 175.641 174.700 0.040 0.000 0.956 27 T CA -0.045 62.078 62.100 0.038 0.000 1.123 27 T CB 1.177 70.064 68.868 0.031 0.000 0.902 27 T HN 0.311 nan 8.240 nan 0.000 0.528 28 T N 0.471 115.041 114.554 0.028 0.000 2.788 28 T HA 0.119 4.469 4.350 0.000 0.000 0.287 28 T C 1.292 176.011 174.700 0.031 0.000 1.007 28 T CA -0.604 61.520 62.100 0.041 0.000 1.005 28 T CB 0.675 69.564 68.868 0.035 0.000 1.012 28 T HN 0.688 nan 8.240 nan 0.000 0.530 29 H N 0.387 119.437 119.070 -0.033 0.000 2.389 29 H HA -0.086 4.470 4.556 0.000 0.000 0.299 29 H C 1.218 176.506 175.328 -0.067 0.000 1.081 29 H CA 2.022 58.034 56.048 -0.061 0.000 1.345 29 H CB -0.109 29.620 29.762 -0.054 0.000 1.393 29 H HN 0.684 nan 8.280 nan 0.000 0.520 30 D N 0.647 121.062 120.400 0.026 0.000 2.123 30 D HA -0.137 4.503 4.640 0.000 0.000 0.196 30 D C 2.152 178.402 176.300 -0.084 0.000 0.992 30 D CA 1.114 55.100 54.000 -0.023 0.000 0.833 30 D CB -0.233 40.575 40.800 0.014 0.000 0.954 30 D HN 0.575 nan 8.370 nan 0.000 0.455 31 E N -0.263 119.896 120.200 -0.069 0.000 2.106 31 E HA -0.126 4.224 4.350 0.000 0.000 0.192 31 E C 2.017 178.544 176.600 -0.121 0.000 0.984 31 E CA 0.209 56.566 56.400 -0.072 0.000 0.806 31 E CB -0.045 29.633 29.700 -0.038 0.000 0.750 31 E HN 0.112 nan 8.360 nan 0.000 0.458 32 L N 0.669 121.779 121.223 -0.187 0.000 2.017 32 L HA -0.165 4.175 4.340 0.000 0.000 0.208 32 L C 2.169 178.842 176.870 -0.328 0.000 1.073 32 L CA 1.403 56.078 54.840 -0.274 0.000 0.745 32 L CB -0.421 41.408 42.059 -0.384 0.000 0.894 32 L HN -0.051 nan 8.230 nan 0.000 0.432 33 V N 0.409 120.089 119.914 -0.390 0.000 2.252 33 V HA -0.373 3.747 4.120 0.000 0.000 0.249 33 V C 2.846 178.831 176.094 -0.181 0.000 1.056 33 V CA 1.958 64.075 62.300 -0.305 0.000 1.022 33 V CB -1.544 30.127 31.823 -0.253 0.000 0.641 33 V HN 0.651 nan 8.190 nan 0.000 0.445 34 A N -0.523 122.215 122.820 -0.138 0.000 1.908 34 A HA -0.175 4.145 4.320 0.000 0.000 0.218 34 A C 2.220 179.757 177.584 -0.079 0.000 1.181 34 A CA 1.969 53.953 52.037 -0.089 0.000 0.627 34 A CB -0.552 18.408 19.000 -0.066 0.000 0.818 34 A HN 0.517 nan 8.150 nan 0.000 0.445 35 L N -0.683 120.487 121.223 -0.088 0.000 2.056 35 L HA -0.162 4.178 4.340 0.000 0.000 0.207 35 L C 2.498 179.332 176.870 -0.060 0.000 1.078 35 L CA 1.220 56.023 54.840 -0.063 0.000 0.749 35 L CB -0.478 41.548 42.059 -0.055 0.000 0.901 35 L HN 0.379 nan 8.230 nan 0.000 0.433 36 I N -0.313 120.200 120.570 -0.096 0.000 2.179 36 I HA -0.286 3.884 4.170 0.000 0.000 0.242 36 I C 2.457 178.539 176.117 -0.059 0.000 1.088 36 I CA 1.410 62.662 61.300 -0.079 0.000 1.357 36 I CB -0.307 37.609 38.000 -0.140 0.000 1.051 36 I HN 0.279 nan 8.210 nan 0.000 0.409 37 E N 0.358 120.514 120.200 -0.074 0.000 2.085 37 E HA -0.266 4.084 4.350 0.000 0.000 0.194 37 E C 2.324 178.901 176.600 -0.038 0.000 0.994 37 E CA 1.037 57.403 56.400 -0.057 0.000 0.801 37 E CB -0.140 29.522 29.700 -0.063 0.000 0.743 37 E HN 0.331 nan 8.360 nan 0.000 0.453 38 R N 0.986 121.465 120.500 -0.035 0.000 2.066 38 R HA -0.183 4.157 4.340 0.000 0.000 0.232 38 R C 2.182 178.473 176.300 -0.015 0.000 1.131 38 R CA 1.620 57.706 56.100 -0.024 0.000 0.955 38 R CB -0.028 30.259 30.300 -0.023 0.000 0.851 38 R HN 0.007 nan 8.270 nan 0.000 0.432 39 E N 0.450 120.643 120.200 -0.012 0.000 2.077 39 E HA -0.124 4.226 4.350 0.000 0.000 0.193 39 E C 1.685 178.286 176.600 0.002 0.000 0.989 39 E CA 1.698 58.097 56.400 -0.000 0.000 0.800 39 E CB -0.197 29.509 29.700 0.009 0.000 0.746 39 E HN 0.429 nan 8.360 nan 0.000 0.452 40 A N 0.781 123.599 122.820 -0.002 0.000 1.877 40 A HA -0.068 4.252 4.320 0.000 0.000 0.216 40 A C 2.455 180.036 177.584 -0.004 0.000 1.186 40 A CA 2.138 54.175 52.037 -0.000 0.000 0.620 40 A CB -1.085 17.911 19.000 -0.007 0.000 0.822 40 A HN 0.395 nan 8.150 nan 0.000 0.443 41 A N -0.571 122.243 122.820 -0.010 0.000 1.933 41 A HA -0.135 4.185 4.320 0.000 0.000 0.218 41 A C 1.932 179.511 177.584 -0.007 0.000 1.175 41 A CA 2.008 54.039 52.037 -0.010 0.000 0.628 41 A CB -0.453 18.538 19.000 -0.014 0.000 0.814 41 A HN 0.555 nan 8.150 nan 0.000 0.444 42 E N -0.204 119.993 120.200 -0.005 0.000 2.153 42 E HA -0.060 4.290 4.350 0.000 0.000 0.194 42 E C 1.503 178.102 176.600 -0.002 0.000 0.988 42 E CA 0.841 57.239 56.400 -0.003 0.000 0.811 42 E CB -0.232 29.468 29.700 -0.001 0.000 0.746 42 E HN 0.613 nan 8.360 nan 0.000 0.466 43 L N -1.246 119.977 121.223 0.000 0.000 2.592 43 L HA 0.259 4.599 4.340 0.000 0.000 0.227 43 L C 1.127 177.996 176.870 -0.003 0.000 1.127 43 L CA 0.302 55.143 54.840 0.001 0.000 0.884 43 L CB 0.234 42.299 42.059 0.009 0.000 1.065 43 L HN 0.335 nan 8.230 nan 0.000 0.457 44 G N 0.657 109.454 108.800 -0.004 0.000 2.171 44 G HA2 -0.232 3.728 3.960 0.000 0.000 0.238 44 G HA3 -0.232 3.728 3.960 0.000 0.000 0.238 44 G C -0.211 174.685 174.900 -0.005 0.000 1.039 44 G CA -0.049 45.047 45.100 -0.006 0.000 0.759 44 G HN 0.225 nan 8.290 nan 0.000 0.501 45 L N -1.428 119.793 121.223 -0.004 0.000 2.283 45 L HA 0.767 5.107 4.340 0.000 0.000 0.259 45 L C 0.190 177.055 176.870 -0.008 0.000 1.027 45 L CA -1.256 53.582 54.840 -0.003 0.000 0.828 45 L CB 2.214 44.275 42.059 0.003 0.000 1.380 45 L HN 0.059 nan 8.230 nan 0.000 0.425 46 K N 1.094 121.487 120.400 -0.011 0.000 2.394 46 K HA 0.712 5.032 4.320 0.000 0.000 0.260 46 K C -1.095 175.490 176.600 -0.025 0.000 0.967 46 K CA -0.440 55.836 56.287 -0.019 0.000 0.855 46 K CB 1.758 34.246 32.500 -0.019 0.000 1.101 46 K HN 0.709 nan 8.250 nan 0.000 0.433 47 A N 3.450 126.249 122.820 -0.034 0.000 2.301 47 A HA 0.445 4.765 4.320 0.000 0.000 0.298 47 A C -0.671 176.872 177.584 -0.069 0.000 1.185 47 A CA -0.614 51.395 52.037 -0.046 0.000 0.830 47 A CB 0.963 19.934 19.000 -0.048 0.000 1.112 47 A HN 0.465 nan 8.150 nan 0.000 0.508 48 V N 4.316 124.178 119.914 -0.086 0.000 2.293 48 V HA 0.266 4.386 4.120 0.000 0.000 0.275 48 V C -0.281 175.711 176.094 -0.171 0.000 1.021 48 V CA -0.425 61.798 62.300 -0.128 0.000 0.815 48 V CB 0.981 32.722 31.823 -0.137 0.000 1.025 48 V HN 0.602 nan 8.190 nan 0.000 0.448 49 V N 6.405 126.215 119.914 -0.173 0.000 2.364 49 V HA 0.569 4.689 4.120 0.000 0.000 0.272 49 V C 0.245 176.210 176.094 -0.215 0.000 1.036 49 V CA -0.533 61.657 62.300 -0.184 0.000 0.880 49 V CB 1.039 32.748 31.823 -0.190 0.000 0.991 49 V HN 0.799 nan 8.190 nan 0.000 0.460 50 R N 3.488 123.811 120.500 -0.295 0.000 2.744 50 R HA 0.632 4.972 4.340 0.000 0.000 0.279 50 R C -1.239 174.939 176.300 -0.202 0.000 0.977 50 R CA -0.802 55.013 56.100 -0.476 0.000 0.906 50 R CB 2.674 32.154 30.300 -1.366 0.000 1.197 50 R HN 0.627 nan 8.270 nan 0.000 0.463 51 Q N 1.544 121.336 119.800 -0.013 0.000 2.331 51 Q HA 0.466 4.806 4.340 0.000 0.000 0.272 51 Q C -1.780 174.384 176.000 0.273 0.000 1.062 51 Q CA -0.261 55.600 55.803 0.096 0.000 0.806 51 Q CB 2.670 31.237 28.738 -0.285 0.000 1.312 51 Q HN 0.628 nan 8.270 nan 0.000 0.431 52 S N 2.399 118.240 115.700 0.235 0.000 2.543 52 S HA 0.325 4.795 4.470 0.000 0.000 0.271 52 S C -0.778 173.831 174.600 0.015 0.000 1.148 52 S CA -0.459 57.802 58.200 0.102 0.000 0.914 52 S CB 1.052 64.241 63.200 -0.019 0.000 1.096 52 S HN 0.581 nan 8.310 nan 0.000 0.471 53 D N 1.791 122.178 120.400 -0.020 0.000 2.355 53 D HA 0.131 4.771 4.640 0.000 0.000 0.218 53 D C 0.405 176.679 176.300 -0.044 0.000 1.004 53 D CA 0.613 54.596 54.000 -0.029 0.000 0.880 53 D CB 0.375 41.158 40.800 -0.029 0.000 0.911 53 D HN 0.318 nan 8.370 nan 0.000 0.528 54 S N 0.294 115.949 115.700 -0.074 0.000 2.438 54 S HA 0.081 4.551 4.470 0.000 0.000 0.293 54 S C 1.099 175.625 174.600 -0.124 0.000 1.141 54 S CA -0.637 57.503 58.200 -0.100 0.000 1.080 54 S CB 1.622 64.744 63.200 -0.129 0.000 0.978 54 S HN 0.050 nan 8.310 nan 0.000 0.479 55 E N 4.326 124.469 120.200 -0.094 0.000 2.085 55 E HA -0.164 4.186 4.350 0.000 0.000 0.194 55 E C 1.966 178.485 176.600 -0.134 0.000 0.994 55 E CA 1.378 57.723 56.400 -0.092 0.000 0.801 55 E CB -0.239 29.422 29.700 -0.064 0.000 0.743 55 E HN 0.854 nan 8.360 nan 0.000 0.453 56 A N 0.757 123.494 122.820 -0.138 0.000 1.908 56 A HA -0.268 4.052 4.320 0.000 0.000 0.218 56 A C 2.111 179.540 177.584 -0.259 0.000 1.181 56 A CA 1.876 53.821 52.037 -0.154 0.000 0.627 56 A CB -0.639 18.290 19.000 -0.118 0.000 0.818 56 A HN 0.308 nan 8.150 nan 0.000 0.445 57 Q N 0.038 119.624 119.800 -0.357 0.000 2.079 57 Q HA -0.049 4.291 4.340 0.000 0.000 0.200 57 Q C 1.826 177.299 176.000 -0.879 0.000 0.974 57 Q CA 1.653 57.055 55.803 -0.669 0.000 0.840 57 Q CB -0.518 27.791 28.738 -0.714 0.000 0.898 57 Q HN 0.665 nan 8.270 nan 0.000 0.430 58 L N -0.409 120.519 121.223 -0.491 0.000 2.046 58 L HA -0.167 4.173 4.340 0.000 0.000 0.208 58 L C 2.320 179.086 176.870 -0.174 0.000 1.077 58 L CA 0.924 55.650 54.840 -0.190 0.000 0.747 58 L CB -0.528 41.506 42.059 -0.041 0.000 0.896 58 L HN 0.258 nan 8.230 nan 0.000 0.432 59 L N -0.276 120.793 121.223 -0.257 0.000 2.083 59 L HA -0.237 4.103 4.340 0.000 0.000 0.209 59 L C 2.261 178.740 176.870 -0.651 0.000 1.083 59 L CA 1.349 55.959 54.840 -0.384 0.000 0.752 59 L CB -0.529 41.379 42.059 -0.253 0.000 0.899 59 L HN 0.277 nan 8.230 nan 0.000 0.433 60 D N -0.667 119.498 120.400 -0.391 0.000 2.117 60 D HA -0.229 4.411 4.640 0.000 0.000 0.197 60 D C 1.999 178.260 176.300 -0.065 0.000 0.987 60 D CA 1.269 55.144 54.000 -0.209 0.000 0.829 60 D CB -0.020 40.641 40.800 -0.231 0.000 0.961 60 D HN 0.192 nan 8.370 nan 0.000 0.460 61 W N 0.655 121.894 121.300 -0.102 0.000 2.363 61 W HA -0.056 4.604 4.660 0.000 0.000 0.296 61 W C 2.140 178.620 176.519 -0.066 0.000 1.212 61 W CA 0.146 57.456 57.345 -0.058 0.000 1.260 61 W CB -0.827 28.607 29.460 -0.044 0.000 1.131 61 W HN 0.120 nan 8.180 nan 0.000 0.530 62 I N -0.426 120.190 120.570 0.076 0.000 2.226 62 I HA -0.274 3.896 4.170 0.000 0.000 0.245 62 I C 2.042 178.195 176.117 0.060 0.000 1.100 62 I CA 1.616 62.926 61.300 0.016 0.000 1.374 62 I CB -1.698 36.260 38.000 -0.069 0.000 1.057 62 I HN 0.156 nan 8.210 nan 0.000 0.413 63 H N 0.454 119.569 119.070 0.076 0.000 2.352 63 H HA -0.178 4.378 4.556 0.000 0.000 0.299 63 H C 2.305 177.670 175.328 0.061 0.000 1.097 63 H CA 1.202 57.282 56.048 0.053 0.000 1.311 63 H CB -0.006 29.776 29.762 0.033 0.000 1.377 63 H HN 0.438 nan 8.280 nan 0.000 0.504 64 Q N 0.230 120.150 119.800 0.199 0.000 2.119 64 Q HA -0.085 4.255 4.340 0.000 0.000 0.201 64 Q C 2.615 178.679 176.000 0.106 0.000 0.972 64 Q CA 0.943 56.832 55.803 0.144 0.000 0.847 64 Q CB 0.015 28.848 28.738 0.158 0.000 0.903 64 Q HN 0.496 nan 8.270 nan 0.000 0.433 65 A N 0.807 123.689 122.820 0.103 0.000 1.968 65 A HA -0.011 4.309 4.320 0.000 0.000 0.217 65 A C 2.211 179.837 177.584 0.070 0.000 1.169 65 A CA 1.310 53.390 52.037 0.072 0.000 0.638 65 A CB -0.470 18.568 19.000 0.064 0.000 0.812 65 A HN 0.373 nan 8.150 nan 0.000 0.446 66 A N -0.087 122.786 122.820 0.088 0.000 1.929 66 A HA -0.107 4.213 4.320 0.000 0.000 0.216 66 A C 1.732 179.354 177.584 0.063 0.000 1.176 66 A CA 1.631 53.715 52.037 0.079 0.000 0.628 66 A CB -0.370 18.690 19.000 0.101 0.000 0.816 66 A HN 0.423 nan 8.150 nan 0.000 0.444 67 D N 0.079 120.519 120.400 0.068 0.000 2.149 67 D HA 0.017 4.657 4.640 0.000 0.000 0.201 67 D C 1.879 178.204 176.300 0.041 0.000 0.972 67 D CA 1.467 55.497 54.000 0.050 0.000 0.835 67 D CB -0.195 40.637 40.800 0.053 0.000 0.966 67 D HN 0.418 nan 8.370 nan 0.000 0.476 68 A N 0.081 122.927 122.820 0.043 0.000 2.275 68 A HA 0.485 4.805 4.320 0.000 0.000 0.212 68 A C 1.109 178.712 177.584 0.031 0.000 1.201 68 A CA 0.814 52.871 52.037 0.034 0.000 0.843 68 A CB -0.112 18.908 19.000 0.033 0.000 0.873 68 A HN 0.168 nan 8.150 nan 0.000 0.492 69 A N 0.073 122.914 122.820 0.035 0.000 2.610 69 A HA -0.179 4.141 4.320 0.000 0.000 0.299 69 A C -0.078 177.525 177.584 0.031 0.000 1.487 69 A CA 1.311 53.367 52.037 0.033 0.000 0.743 69 A CB -2.154 16.863 19.000 0.028 0.000 1.070 69 A HN 0.671 nan 8.150 nan 0.000 0.439 70 E N -0.028 120.193 120.200 0.034 0.000 2.195 70 E HA 0.530 4.880 4.350 0.000 0.000 0.271 70 E C -2.560 174.061 176.600 0.034 0.000 0.923 70 E CA -2.406 54.012 56.400 0.030 0.000 0.790 70 E CB 1.131 30.845 29.700 0.023 0.000 1.155 70 E HN 0.327 nan 8.360 nan 0.000 0.402 71 P HA 0.009 nan 4.420 nan 0.000 0.269 71 P C -1.038 176.285 177.300 0.038 0.000 1.215 71 P CA -0.071 63.056 63.100 0.044 0.000 0.780 71 P CB 0.555 32.287 31.700 0.053 0.000 0.898 72 V N 3.867 123.805 119.914 0.040 0.000 2.577 72 V HA 0.380 4.500 4.120 0.000 0.000 0.303 72 V C 0.018 176.130 176.094 0.031 0.000 1.042 72 V CA -0.425 61.895 62.300 0.034 0.000 0.872 72 V CB 1.739 33.583 31.823 0.035 0.000 0.998 72 V HN 0.356 nan 8.190 nan 0.000 0.423 73 I N 5.714 126.306 120.570 0.037 0.000 2.330 73 I HA 0.480 4.650 4.170 0.000 0.000 0.289 73 I C -0.873 175.272 176.117 0.047 0.000 1.001 73 I CA -0.543 60.779 61.300 0.037 0.000 1.193 73 I CB 1.598 39.647 38.000 0.081 0.000 1.345 73 I HN 0.385 nan 8.210 nan 0.000 0.461 74 L N 7.647 128.868 121.223 -0.002 0.000 2.372 74 L HA 0.510 4.850 4.340 0.000 0.000 0.274 74 L C -0.830 176.000 176.870 -0.066 0.000 0.988 74 L CA -0.162 54.680 54.840 0.004 0.000 0.833 74 L CB 1.374 43.435 42.059 0.003 0.000 1.236 74 L HN 0.439 nan 8.230 nan 0.000 0.410 75 N N 3.801 122.507 118.700 0.010 0.000 2.707 75 N HA 0.423 5.163 4.740 0.000 0.000 0.235 75 N C 0.365 175.904 175.510 0.048 0.000 1.028 75 N CA 0.251 53.284 53.050 -0.029 0.000 0.906 75 N CB 1.704 40.246 38.487 0.093 0.000 1.131 75 N HN 0.748 nan 8.380 nan 0.000 0.509 76 A N 2.113 124.950 122.820 0.028 0.000 2.235 76 A HA 0.373 4.693 4.320 0.000 0.000 0.208 76 A C 1.433 179.043 177.584 0.044 0.000 1.172 76 A CA 0.686 52.748 52.037 0.042 0.000 0.786 76 A CB -0.813 18.201 19.000 0.023 0.000 0.804 76 A HN 0.861 nan 8.150 nan 0.000 0.479 77 G N -0.598 108.251 108.800 0.082 0.000 2.591 77 G HA2 -0.240 3.720 3.960 0.000 0.000 0.298 77 G HA3 -0.240 3.720 3.960 0.000 0.000 0.298 77 G C 1.395 176.305 174.900 0.017 0.000 1.195 77 G CA 0.473 45.613 45.100 0.067 0.000 0.989 77 G HN 1.283 nan 8.290 nan 0.000 0.551 78 G N -0.255 108.577 108.800 0.054 0.000 2.443 78 G HA2 0.140 4.100 3.960 0.000 0.000 0.219 78 G HA3 0.140 4.100 3.960 0.000 0.000 0.219 78 G C 1.872 176.798 174.900 0.043 0.000 1.131 78 G CA 1.266 46.433 45.100 0.111 0.000 0.775 78 G HN 0.751 nan 8.290 nan 0.000 0.547 79 L N 0.932 122.160 121.223 0.007 0.000 2.456 79 L HA -0.033 4.307 4.340 0.000 0.000 0.224 79 L C 2.910 179.779 176.870 -0.002 0.000 1.148 79 L CA 0.903 55.751 54.840 0.014 0.000 0.825 79 L CB -0.511 41.553 42.059 0.008 0.000 0.937 79 L HN 0.153 nan 8.230 nan 0.000 0.450 80 T N -1.805 112.674 114.554 -0.124 0.000 2.788 80 T HA -0.168 4.182 4.350 0.000 0.000 0.268 80 T C 1.509 176.169 174.700 -0.066 0.000 1.044 80 T CA 1.207 63.218 62.100 -0.148 0.000 1.139 80 T CB -0.261 68.450 68.868 -0.261 0.000 0.867 80 T HN 0.427 nan 8.240 nan 0.000 0.454 81 H N 0.443 119.637 119.070 0.207 0.000 2.539 81 H HA 0.245 4.801 4.556 0.000 0.000 0.269 81 H C 2.086 177.616 175.328 0.338 0.000 0.980 81 H CA 1.309 57.485 56.048 0.214 0.000 1.152 81 H CB 0.046 29.925 29.762 0.196 0.000 1.407 81 H HN 0.577 nan 8.280 nan 0.000 0.564 82 T N -3.894 110.896 114.554 0.393 0.000 3.010 82 T HA 0.101 4.451 4.350 0.000 0.000 0.253 82 T C 0.888 175.632 174.700 0.073 0.000 0.939 82 T CA -0.215 62.058 62.100 0.288 0.000 0.910 82 T CB 0.076 69.036 68.868 0.153 0.000 1.226 82 T HN 0.038 nan 8.240 nan 0.000 0.508 83 S N 1.256 116.972 115.700 0.027 0.000 2.410 83 S HA 0.496 4.966 4.470 0.000 0.000 0.304 83 S C 1.065 175.514 174.600 -0.252 0.000 1.095 83 S CA -0.593 57.547 58.200 -0.100 0.000 1.089 83 S CB 0.808 63.986 63.200 -0.037 0.000 0.968 83 S HN 0.231 nan 8.310 nan 0.000 0.480 84 V N 5.775 125.471 119.914 -0.363 0.000 2.535 84 V HA -0.018 4.102 4.120 0.000 0.000 0.246 84 V C 2.609 178.612 176.094 -0.152 0.000 1.045 84 V CA 1.795 63.882 62.300 -0.356 0.000 1.058 84 V CB -1.041 30.567 31.823 -0.357 0.000 0.689 84 V HN 0.925 nan 8.190 nan 0.000 0.461 85 A N 0.135 122.889 122.820 -0.109 0.000 1.917 85 A HA -0.246 4.074 4.320 0.000 0.000 0.219 85 A C 2.169 179.735 177.584 -0.029 0.000 1.182 85 A CA 2.266 54.272 52.037 -0.052 0.000 0.633 85 A CB -0.602 18.372 19.000 -0.043 0.000 0.819 85 A HN 0.445 nan 8.150 nan 0.000 0.448 86 L N -0.302 120.897 121.223 -0.040 0.000 2.093 86 L HA -0.108 4.232 4.340 0.000 0.000 0.208 86 L C 2.506 179.376 176.870 0.001 0.000 1.085 86 L CA 2.251 57.078 54.840 -0.022 0.000 0.755 86 L CB -0.530 41.520 42.059 -0.016 0.000 0.904 86 L HN 0.485 nan 8.230 nan 0.000 0.435 87 R N -0.575 119.924 120.500 -0.001 0.000 2.091 87 R HA -0.186 4.154 4.340 0.000 0.000 0.238 87 R C 1.805 178.121 176.300 0.026 0.000 1.136 87 R CA 1.973 58.088 56.100 0.026 0.000 0.959 87 R CB -0.355 29.964 30.300 0.032 0.000 0.856 87 R HN 0.403 nan 8.270 nan 0.000 0.437 88 D N 0.212 120.619 120.400 0.013 0.000 2.144 88 D HA -0.114 4.526 4.640 0.000 0.000 0.199 88 D C 1.709 178.043 176.300 0.057 0.000 0.984 88 D CA 1.458 55.475 54.000 0.027 0.000 0.834 88 D CB -0.225 40.584 40.800 0.015 0.000 0.955 88 D HN 0.395 nan 8.370 nan 0.000 0.465 89 A N 0.223 123.085 122.820 0.070 0.000 1.898 89 A HA -0.164 4.156 4.320 0.000 0.000 0.216 89 A C 2.462 180.097 177.584 0.086 0.000 1.181 89 A CA 1.129 53.236 52.037 0.117 0.000 0.620 89 A CB -0.867 18.159 19.000 0.043 0.000 0.819 89 A HN 0.345 nan 8.150 nan 0.000 0.442 90 C N -0.855 118.475 119.300 0.051 0.000 2.432 90 C HA 0.123 4.583 4.460 0.000 0.000 0.280 90 C C 3.167 178.187 174.990 0.050 0.000 1.353 90 C CA 0.506 59.553 59.018 0.047 0.000 1.766 90 C CB -1.330 26.433 27.740 0.037 0.000 1.924 90 C HN 0.690 nan 8.230 nan 0.000 0.509 91 A N 0.425 123.276 122.820 0.050 0.000 2.067 91 A HA -0.165 4.155 4.320 0.000 0.000 0.219 91 A C 1.965 179.577 177.584 0.046 0.000 1.158 91 A CA 1.268 53.332 52.037 0.045 0.000 0.661 91 A CB -0.455 18.569 19.000 0.040 0.000 0.801 91 A HN 0.723 nan 8.150 nan 0.000 0.452 92 E N -0.417 119.817 120.200 0.057 0.000 2.347 92 E HA 0.037 4.387 4.350 0.000 0.000 0.196 92 E C -0.271 176.362 176.600 0.054 0.000 1.008 92 E CA -0.179 56.255 56.400 0.057 0.000 0.852 92 E CB -0.157 29.589 29.700 0.077 0.000 0.783 92 E HN 0.583 nan 8.360 nan 0.000 0.505 93 L N 1.862 123.118 121.223 0.055 0.000 2.477 93 L HA -0.018 4.322 4.340 0.000 0.000 0.272 93 L C 1.548 178.443 176.870 0.042 0.000 1.157 93 L CA -0.303 54.568 54.840 0.051 0.000 0.889 93 L CB 0.831 42.919 42.059 0.049 0.000 1.158 93 L HN 0.100 nan 8.230 nan 0.000 0.473 94 S N 1.655 117.379 115.700 0.040 0.000 2.425 94 S HA 0.109 4.579 4.470 0.000 0.000 0.225 94 S C 0.934 175.556 174.600 0.037 0.000 1.024 94 S CA 0.115 58.336 58.200 0.035 0.000 0.951 94 S CB 0.130 63.349 63.200 0.032 0.000 0.796 94 S HN 0.650 nan 8.310 nan 0.000 0.498 95 A N 2.722 125.566 122.820 0.040 0.000 2.272 95 A HA 0.660 4.980 4.320 0.000 0.000 0.275 95 A C -2.581 175.033 177.584 0.049 0.000 1.096 95 A CA -1.703 50.360 52.037 0.043 0.000 0.822 95 A CB -0.567 18.458 19.000 0.042 0.000 1.088 95 A HN 0.265 nan 8.150 nan 0.000 0.495 96 P HA 0.311 nan 4.420 nan 0.000 0.268 96 P C -0.978 176.356 177.300 0.056 0.000 1.205 96 P CA 0.013 63.157 63.100 0.073 0.000 0.771 96 P CB 0.398 32.179 31.700 0.136 0.000 0.858 97 L N 4.486 125.727 121.223 0.030 0.000 2.325 97 L HA 0.476 4.816 4.340 0.000 0.000 0.281 97 L C -1.228 175.626 176.870 -0.028 0.000 1.004 97 L CA -0.261 54.585 54.840 0.010 0.000 0.823 97 L CB 0.676 42.742 42.059 0.012 0.000 1.236 97 L HN 0.142 nan 8.230 nan 0.000 0.415 98 I N 4.269 124.816 120.570 -0.039 0.000 2.355 98 I HA 0.377 4.547 4.170 0.000 0.000 0.288 98 I C 0.066 176.118 176.117 -0.108 0.000 0.999 98 I CA -0.388 60.855 61.300 -0.095 0.000 1.163 98 I CB 1.322 39.262 38.000 -0.099 0.000 1.316 98 I HN 0.714 nan 8.210 nan 0.000 0.454 99 E N 5.583 125.703 120.200 -0.135 0.000 2.229 99 E HA 0.476 4.826 4.350 0.000 0.000 0.283 99 E C -1.422 175.005 176.600 -0.288 0.000 1.030 99 E CA -0.335 55.947 56.400 -0.197 0.000 0.836 99 E CB 1.417 31.027 29.700 -0.150 0.000 1.068 99 E HN 0.404 nan 8.360 nan 0.000 0.401 100 V N 5.719 125.380 119.914 -0.421 0.000 2.588 100 V HA 0.295 4.415 4.120 0.000 0.000 0.304 100 V C -0.771 174.957 176.094 -0.610 0.000 1.042 100 V CA -0.800 61.211 62.300 -0.481 0.000 0.877 100 V CB 1.763 33.220 31.823 -0.610 0.000 0.996 100 V HN 0.697 nan 8.190 nan 0.000 0.425 101 H N 4.467 123.439 119.070 -0.163 0.000 2.600 101 H HA 0.513 5.069 4.556 0.000 0.000 0.357 101 H C 0.694 175.990 175.328 -0.053 0.000 1.106 101 H CA -0.547 55.455 56.048 -0.076 0.000 1.193 101 H CB 2.539 32.286 29.762 -0.026 0.000 1.594 101 H HN 0.484 nan 8.280 nan 0.000 0.526 102 I N 1.066 121.739 120.570 0.172 0.000 2.193 102 I HA -0.175 3.995 4.170 0.000 0.000 0.240 102 I C 1.305 177.514 176.117 0.153 0.000 1.084 102 I CA 0.915 62.322 61.300 0.178 0.000 1.365 102 I CB 0.049 38.232 38.000 0.306 0.000 1.064 102 I HN 0.419 nan 8.210 nan 0.000 0.410 103 S N 0.956 116.763 115.700 0.179 0.000 2.617 103 S HA 0.130 4.600 4.470 0.000 0.000 0.269 103 S C 0.200 174.803 174.600 0.005 0.000 1.292 103 S CA -0.723 57.493 58.200 0.027 0.000 1.010 103 S CB 0.950 64.087 63.200 -0.106 0.000 0.944 103 S HN 0.215 nan 8.310 nan 0.000 0.536 104 N N 1.678 120.356 118.700 -0.036 0.000 2.466 104 N HA 0.064 4.804 4.740 0.000 0.000 0.263 104 N C 0.881 176.320 175.510 -0.117 0.000 1.178 104 N CA -0.099 52.929 53.050 -0.037 0.000 0.983 104 N CB 0.005 38.485 38.487 -0.013 0.000 1.331 104 N HN 0.521 nan 8.380 nan 0.000 0.500 105 V N 3.654 123.440 119.914 -0.213 0.000 2.688 105 V HA -0.206 3.914 4.120 0.000 0.000 0.256 105 V C 1.544 177.372 176.094 -0.443 0.000 1.084 105 V CA 1.541 63.613 62.300 -0.380 0.000 1.103 105 V CB -0.675 30.832 31.823 -0.526 0.000 0.688 105 V HN 0.725 nan 8.190 nan 0.000 0.480 106 H N -0.975 118.011 119.070 -0.140 0.000 2.551 106 H HA 0.260 4.816 4.556 0.000 0.000 0.266 106 H C 1.964 177.208 175.328 -0.139 0.000 0.964 106 H CA 0.970 56.928 56.048 -0.149 0.000 1.180 106 H CB 0.162 29.857 29.762 -0.112 0.000 1.408 106 H HN 0.492 nan 8.280 nan 0.000 0.563 107 A N 0.885 123.678 122.820 -0.044 0.000 2.345 107 A HA 0.150 4.470 4.320 0.000 0.000 0.225 107 A C 1.454 178.971 177.584 -0.112 0.000 1.243 107 A CA -0.194 51.805 52.037 -0.063 0.000 0.875 107 A CB 0.179 19.149 19.000 -0.050 0.000 0.929 107 A HN 0.174 nan 8.150 nan 0.000 0.502 108 R N -0.276 120.122 120.500 -0.169 0.000 3.091 108 R HA 0.452 4.792 4.340 0.000 0.000 0.197 108 R C -0.636 175.500 176.300 -0.273 0.000 1.554 108 R CA -0.845 55.127 56.100 -0.214 0.000 0.895 108 R CB -0.112 30.039 30.300 -0.248 0.000 2.235 108 R HN 0.206 nan 8.270 nan 0.000 0.512 109 E N 1.630 121.578 120.200 -0.419 0.000 2.398 109 E HA -0.036 4.314 4.350 0.000 0.000 0.263 109 E C 0.659 176.912 176.600 -0.578 0.000 1.046 109 E CA 0.037 56.101 56.400 -0.560 0.000 0.908 109 E CB 0.556 29.642 29.700 -1.024 0.000 0.963 109 E HN 0.318 nan 8.360 nan 0.000 0.431 110 E N 1.561 121.551 120.200 -0.350 0.000 2.118 110 E HA -0.175 4.175 4.350 0.000 0.000 0.195 110 E C 1.631 178.146 176.600 -0.142 0.000 0.992 110 E CA 0.992 57.285 56.400 -0.178 0.000 0.804 110 E CB -0.151 29.548 29.700 -0.002 0.000 0.741 110 E HN 0.634 nan 8.360 nan 0.000 0.458 111 F N -0.269 119.648 119.950 -0.055 0.000 2.641 111 F HA 0.083 4.610 4.527 0.000 0.000 0.298 111 F C 1.757 177.396 175.800 -0.269 0.000 1.146 111 F CA 0.404 58.374 58.000 -0.050 0.000 1.464 111 F CB -0.379 38.594 39.000 -0.045 0.000 1.101 111 F HN -0.178 nan 8.300 nan 0.000 0.585 112 R N 0.561 120.661 120.500 -0.668 0.000 2.297 112 R HA 0.192 4.532 4.340 0.000 0.000 0.197 112 R C 1.320 177.295 176.300 -0.542 0.000 0.943 112 R CA 0.107 55.660 56.100 -0.911 0.000 1.038 112 R CB -0.100 29.703 30.300 -0.829 0.000 0.957 112 R HN 0.337 nan 8.270 nan 0.000 0.484 113 R N 0.273 120.481 120.500 -0.486 0.000 2.359 113 R HA 0.096 4.436 4.340 0.000 0.000 0.231 113 R C -0.089 175.864 176.300 -0.577 0.000 0.913 113 R CA 0.276 56.070 56.100 -0.509 0.000 1.075 113 R CB 0.407 30.411 30.300 -0.492 0.000 1.087 113 R HN 0.254 nan 8.270 nan 0.000 0.515 114 H N -0.403 118.658 119.070 -0.015 0.000 2.624 114 H HA 0.106 4.662 4.556 0.000 0.000 0.233 114 H C -0.273 175.016 175.328 -0.064 0.000 1.376 114 H CA -0.431 55.595 56.048 -0.037 0.000 1.137 114 H CB 0.634 30.346 29.762 -0.083 0.000 1.867 114 H HN -0.045 nan 8.280 nan 0.000 0.547 115 S N 0.549 116.309 115.700 0.100 0.000 2.563 115 S HA -0.080 4.390 4.470 0.000 0.000 0.294 115 S C 0.962 175.585 174.600 0.039 0.000 1.279 115 S CA -0.148 58.122 58.200 0.116 0.000 1.069 115 S CB 0.280 63.571 63.200 0.152 0.000 0.828 115 S HN 0.346 nan 8.310 nan 0.000 0.497 116 Y N 3.623 123.992 120.300 0.116 0.000 2.516 116 Y HA 0.123 4.673 4.550 0.000 0.000 0.291 116 Y C 1.629 177.565 175.900 0.060 0.000 1.131 116 Y CA 0.743 58.892 58.100 0.082 0.000 1.281 116 Y CB -0.053 38.447 38.460 0.065 0.000 1.013 116 Y HN 0.593 nan 8.280 nan 0.000 0.554 117 L N -2.331 119.006 121.223 0.189 0.000 2.298 117 L HA -0.058 4.282 4.340 0.000 0.000 0.209 117 L C 2.308 179.227 176.870 0.081 0.000 1.084 117 L CA 0.411 55.321 54.840 0.116 0.000 0.816 117 L CB -0.465 41.642 42.059 0.079 0.000 0.967 117 L HN -0.058 nan 8.230 nan 0.000 0.460 118 S N 0.767 116.518 115.700 0.084 0.000 2.365 118 S HA -0.131 4.339 4.470 0.000 0.000 0.225 118 S C -0.428 174.200 174.600 0.047 0.000 1.039 118 S CA 1.799 60.035 58.200 0.060 0.000 1.033 118 S CB -1.130 62.117 63.200 0.078 0.000 0.887 118 S HN 0.305 nan 8.310 nan 0.000 0.447 119 P HA 0.007 nan 4.420 nan 0.000 0.220 119 P C 1.122 178.447 177.300 0.043 0.000 1.148 119 P CA 0.785 63.915 63.100 0.050 0.000 0.803 119 P CB -0.183 31.554 31.700 0.063 0.000 0.782 120 I N -5.245 115.354 120.570 0.048 0.000 3.941 120 I HA 0.345 4.515 4.170 0.000 0.000 0.321 120 I C 0.945 177.077 176.117 0.026 0.000 1.284 120 I CA -0.646 60.678 61.300 0.039 0.000 1.226 120 I CB -0.925 37.105 38.000 0.049 0.000 1.045 120 I HN -0.268 nan 8.210 nan 0.000 0.420 121 A N 0.952 123.782 122.820 0.017 0.000 2.332 121 A HA 0.463 4.783 4.320 0.000 0.000 0.258 121 A C 1.399 178.970 177.584 -0.022 0.000 1.087 121 A CA 0.294 52.328 52.037 -0.005 0.000 0.802 121 A CB 0.034 19.022 19.000 -0.020 0.000 1.042 121 A HN 0.309 nan 8.150 nan 0.000 0.489 122 T N 0.600 115.130 114.554 -0.039 0.000 2.737 122 T HA 0.258 4.608 4.350 0.000 0.000 0.265 122 T C 0.997 175.621 174.700 -0.127 0.000 1.038 122 T CA 1.599 63.661 62.100 -0.063 0.000 1.144 122 T CB -0.210 68.628 68.868 -0.050 0.000 0.866 122 T HN 1.177 nan 8.240 nan 0.000 0.434 123 G N -0.422 108.274 108.800 -0.173 0.000 2.682 123 G HA2 0.564 4.524 3.960 0.000 0.000 0.290 123 G HA3 0.564 4.524 3.960 0.000 0.000 0.290 123 G C -2.032 172.778 174.900 -0.150 0.000 1.425 123 G CA -0.608 44.373 45.100 -0.198 0.000 0.807 123 G HN 0.151 nan 8.290 nan 0.000 0.482 124 V N 0.376 120.217 119.914 -0.121 0.000 2.686 124 V HA 0.543 4.663 4.120 0.000 0.000 0.306 124 V C -0.596 175.451 176.094 -0.079 0.000 1.065 124 V CA -0.533 61.718 62.300 -0.083 0.000 0.894 124 V CB 1.639 33.459 31.823 -0.004 0.000 1.004 124 V HN 0.658 nan 8.190 nan 0.000 0.424 125 I N 4.333 124.843 120.570 -0.100 0.000 2.389 125 I HA 0.651 4.821 4.170 0.000 0.000 0.288 125 I C -0.863 175.225 176.117 -0.047 0.000 0.999 125 I CA -0.790 60.463 61.300 -0.078 0.000 1.129 125 I CB 2.047 39.980 38.000 -0.110 0.000 1.288 125 I HN 0.307 nan 8.210 nan 0.000 0.444 126 V N 4.662 124.586 119.914 0.018 0.000 2.638 126 V HA 0.618 4.738 4.120 0.000 0.000 0.306 126 V C 0.694 176.818 176.094 0.051 0.000 1.052 126 V CA 0.020 62.363 62.300 0.072 0.000 0.885 126 V CB 1.670 33.576 31.823 0.137 0.000 0.999 126 V HN 1.014 nan 8.190 nan 0.000 0.424 127 G N 3.962 112.790 108.800 0.047 0.000 2.159 127 G HA2 -0.215 3.745 3.960 0.000 0.000 0.256 127 G HA3 -0.215 3.745 3.960 0.000 0.000 0.256 127 G C 0.402 175.315 174.900 0.023 0.000 0.977 127 G CA 0.444 45.562 45.100 0.031 0.000 0.652 127 G HN 0.671 nan 8.290 nan 0.000 0.531 128 L N 0.731 121.964 121.223 0.017 0.000 2.685 128 L HA 0.441 4.781 4.340 0.000 0.000 0.233 128 L C 1.896 178.785 176.870 0.031 0.000 1.173 128 L CA 0.269 55.119 54.840 0.016 0.000 0.961 128 L CB -0.620 41.441 42.059 0.005 0.000 1.217 128 L HN 0.892 nan 8.230 nan 0.000 0.478 129 G N 0.919 109.747 108.800 0.048 0.000 2.564 129 G HA2 -0.366 3.594 3.960 0.000 0.000 0.273 129 G HA3 -0.366 3.594 3.960 0.000 0.000 0.273 129 G C 0.527 175.497 174.900 0.118 0.000 1.242 129 G CA 0.186 45.337 45.100 0.085 0.000 0.951 129 G HN 0.066 nan 8.290 nan 0.000 0.564 130 I N 0.913 121.576 120.570 0.155 0.000 2.361 130 I HA -0.095 4.075 4.170 0.000 0.000 0.251 130 I C 2.880 179.129 176.117 0.220 0.000 1.133 130 I CA 2.489 63.929 61.300 0.233 0.000 1.413 130 I CB -0.318 37.766 38.000 0.141 0.000 1.073 130 I HN 0.637 nan 8.210 nan 0.000 0.424 131 Q N 0.094 119.964 119.800 0.118 0.000 2.291 131 Q HA -0.177 4.163 4.340 0.000 0.000 0.206 131 Q C 2.265 178.307 176.000 0.070 0.000 0.976 131 Q CA 1.339 57.193 55.803 0.086 0.000 0.875 131 Q CB -0.346 28.423 28.738 0.053 0.000 0.927 131 Q HN 0.611 nan 8.270 nan 0.000 0.450 132 G N -0.182 108.635 108.800 0.027 0.000 2.469 132 G HA2 -0.296 3.664 3.960 0.000 0.000 0.219 132 G HA3 -0.296 3.664 3.960 0.000 0.000 0.219 132 G C 0.822 175.664 174.900 -0.096 0.000 1.150 132 G CA 1.104 46.160 45.100 -0.074 0.000 0.763 132 G HN 0.439 nan 8.290 nan 0.000 0.561 133 Y N 0.576 120.875 120.300 -0.003 0.000 2.181 133 Y HA -0.021 4.529 4.550 0.000 0.000 0.288 133 Y C 2.826 178.724 175.900 -0.003 0.000 1.146 133 Y CA 1.008 59.101 58.100 -0.011 0.000 1.164 133 Y CB -0.261 38.186 38.460 -0.021 0.000 0.982 133 Y HN 0.087 nan 8.280 nan 0.000 0.515 134 L N -0.825 120.497 121.223 0.164 0.000 2.109 134 L HA -0.175 4.165 4.340 0.000 0.000 0.207 134 L C 2.099 179.014 176.870 0.076 0.000 1.086 134 L CA 0.935 55.834 54.840 0.097 0.000 0.760 134 L CB -0.687 41.416 42.059 0.073 0.000 0.910 134 L HN 0.268 nan 8.230 nan 0.000 0.437 135 L N 0.029 121.289 121.223 0.062 0.000 2.093 135 L HA -0.130 4.210 4.340 0.000 0.000 0.208 135 L C 2.939 179.853 176.870 0.074 0.000 1.085 135 L CA 0.979 55.853 54.840 0.057 0.000 0.755 135 L CB -0.730 41.348 42.059 0.032 0.000 0.904 135 L HN 0.220 nan 8.230 nan 0.000 0.435 136 A N 0.289 123.138 122.820 0.050 0.000 1.902 136 A HA -0.167 4.153 4.320 0.000 0.000 0.217 136 A C 2.273 179.934 177.584 0.129 0.000 1.181 136 A CA 1.402 53.475 52.037 0.060 0.000 0.623 136 A CB -0.685 18.317 19.000 0.004 0.000 0.818 136 A HN 0.346 nan 8.150 nan 0.000 0.443 137 L N -1.242 120.044 121.223 0.105 0.000 2.046 137 L HA -0.189 4.151 4.340 0.000 0.000 0.208 137 L C 2.806 179.736 176.870 0.099 0.000 1.077 137 L CA 1.806 56.703 54.840 0.094 0.000 0.747 137 L CB -0.392 41.708 42.059 0.068 0.000 0.896 137 L HN 0.442 nan 8.230 nan 0.000 0.432 138 R N -0.980 119.582 120.500 0.103 0.000 2.092 138 R HA -0.227 4.113 4.340 0.000 0.000 0.231 138 R C 2.423 178.802 176.300 0.132 0.000 1.119 138 R CA 1.383 57.539 56.100 0.093 0.000 0.970 138 R CB -0.333 30.016 30.300 0.082 0.000 0.864 138 R HN 0.301 nan 8.270 nan 0.000 0.440 139 Y N 0.963 121.301 120.300 0.064 0.000 2.145 139 Y HA -0.188 4.362 4.550 0.000 0.000 0.286 139 Y C 1.697 177.689 175.900 0.154 0.000 1.145 139 Y CA 1.756 59.921 58.100 0.108 0.000 1.148 139 Y CB -0.175 38.307 38.460 0.036 0.000 0.981 139 Y HN 0.020 nan 8.280 nan 0.000 0.507 140 L N -0.232 121.082 121.223 0.151 0.000 2.201 140 L HA -0.138 4.202 4.340 0.000 0.000 0.212 140 L C 2.727 179.601 176.870 0.006 0.000 1.105 140 L CA 0.903 55.779 54.840 0.061 0.000 0.775 140 L CB -0.879 41.252 42.059 0.119 0.000 0.913 140 L HN 0.340 nan 8.230 nan 0.000 0.440 141 A N -0.233 122.595 122.820 0.014 0.000 1.969 141 A HA -0.188 4.132 4.320 0.000 0.000 0.218 141 A C 2.133 179.687 177.584 -0.050 0.000 1.169 141 A CA 1.486 53.518 52.037 -0.008 0.000 0.635 141 A CB -0.234 18.768 19.000 0.005 0.000 0.810 141 A HN 0.317 nan 8.150 nan 0.000 0.445 142 E N -1.305 118.846 120.200 -0.081 0.000 2.474 142 E HA 0.128 4.478 4.350 0.000 0.000 0.194 142 E C 0.030 176.410 176.600 -0.367 0.000 1.041 142 E CA 0.160 56.450 56.400 -0.184 0.000 0.874 142 E CB 0.050 29.646 29.700 -0.174 0.000 0.914 142 E HN 0.793 nan 8.360 nan 0.000 0.498 143 H N 0.000 118.917 119.070 -0.254 0.000 2.539 143 H HA 0.000 4.556 4.556 0.000 0.000 0.296 143 H CA 0.000 55.901 56.048 -0.245 0.000 1.023 143 H CB 0.000 29.499 29.762 -0.439 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496