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 3g6e_1_W DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.234 176.300 -0.110 0.000 1.140 1 M CA 0.000 55.183 55.300 -0.195 0.000 0.988 1 M CB 0.000 32.513 32.600 -0.145 0.000 1.302 2 H N 1.758 120.806 119.070 -0.036 0.000 2.567 2 H HA 0.850 5.406 4.556 -0.000 0.000 0.345 2 H C -0.146 175.180 175.328 -0.003 0.000 1.169 2 H CA -0.697 55.367 56.048 0.028 0.000 1.227 2 H CB 1.968 31.802 29.762 0.119 0.000 1.607 2 H HN 0.724 nan 8.280 nan 0.000 0.534 3 A N 3.231 126.155 122.820 0.173 0.000 2.293 3 A HA 0.344 4.664 4.320 -0.000 0.000 0.312 3 A C -0.693 176.941 177.584 0.083 0.000 1.309 3 A CA -0.572 51.509 52.037 0.072 0.000 0.839 3 A CB 0.032 19.050 19.000 0.030 0.000 1.155 3 A HN 0.530 nan 8.150 nan 0.000 0.501 4 L N 2.943 124.204 121.223 0.062 0.000 2.326 4 L HA 0.539 4.879 4.340 -0.000 0.000 0.278 4 L C -0.739 176.163 176.870 0.052 0.000 1.092 4 L CA -0.545 54.336 54.840 0.069 0.000 0.810 4 L CB 1.596 43.668 42.059 0.021 0.000 1.153 4 L HN 0.423 nan 8.230 nan 0.000 0.439 5 V N 3.325 123.277 119.914 0.063 0.000 2.577 5 V HA 0.238 4.358 4.120 -0.000 0.000 0.303 5 V C -0.232 175.909 176.094 0.077 0.000 1.042 5 V CA -0.715 61.621 62.300 0.060 0.000 0.872 5 V CB 1.761 33.605 31.823 0.034 0.000 0.998 5 V HN 0.726 nan 8.190 nan 0.000 0.423 6 Q N 2.969 122.823 119.800 0.089 0.000 2.296 6 Q HA 0.455 4.795 4.340 -0.000 0.000 0.262 6 Q C -0.015 176.039 176.000 0.091 0.000 0.981 6 Q CA -0.034 55.824 55.803 0.092 0.000 0.905 6 Q CB 0.959 29.743 28.738 0.077 0.000 1.186 6 Q HN 0.792 nan 8.270 nan 0.000 0.399 7 L N 2.915 124.191 121.223 0.088 0.000 2.878 7 L HA 0.345 4.685 4.340 -0.000 0.000 0.253 7 L C 0.214 177.136 176.870 0.087 0.000 1.135 7 L CA 0.049 54.929 54.840 0.067 0.000 0.943 7 L CB 0.530 42.569 42.059 -0.032 0.000 1.307 7 L HN 0.489 nan 8.230 nan 0.000 0.545 8 R N 0.168 120.745 120.500 0.129 0.000 2.534 8 R HA 0.497 4.837 4.340 -0.000 0.000 0.301 8 R C 0.112 176.493 176.300 0.134 0.000 0.961 8 R CA -0.513 55.688 56.100 0.168 0.000 0.871 8 R CB 1.947 32.431 30.300 0.306 0.000 1.170 8 R HN -0.022 nan 8.270 nan 0.000 0.446 9 G N 0.699 109.550 108.800 0.084 0.000 2.716 9 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.251 9 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.251 9 G C 0.710 175.597 174.900 -0.022 0.000 1.224 9 G CA -0.315 44.800 45.100 0.025 0.000 0.891 9 G HN 0.845 nan 8.290 nan 0.000 0.561 10 E N -1.292 118.880 120.200 -0.046 0.000 2.208 10 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 10 E C 0.684 177.244 176.600 -0.066 0.000 0.988 10 E CA 0.124 56.477 56.400 -0.078 0.000 0.828 10 E CB -0.156 29.512 29.700 -0.053 0.000 0.763 10 E HN 0.131 nan 8.360 nan 0.000 0.478 11 V N 3.058 122.952 119.914 -0.032 0.000 2.585 11 V HA -0.061 4.059 4.120 -0.000 0.000 0.296 11 V C 0.333 176.426 176.094 -0.001 0.000 1.035 11 V CA 0.190 62.481 62.300 -0.015 0.000 1.084 11 V CB 0.144 31.965 31.823 -0.004 0.000 0.953 11 V HN 0.449 nan 8.190 nan 0.000 0.483 12 N N 1.052 119.755 118.700 0.006 0.000 2.936 12 N HA -0.202 4.538 4.740 -0.000 0.000 0.236 12 N C 0.013 175.554 175.510 0.052 0.000 0.930 12 N CA 1.348 54.421 53.050 0.040 0.000 0.966 12 N CB -0.728 37.794 38.487 0.059 0.000 1.090 12 N HN 0.793 nan 8.380 nan 0.000 0.592 13 M N 1.604 121.175 119.600 -0.048 0.000 2.235 13 M HA 0.083 4.563 4.480 -0.000 0.000 0.351 13 M C 0.081 176.356 176.300 -0.041 0.000 1.178 13 M CA -0.141 55.032 55.300 -0.213 0.000 1.143 13 M CB 0.477 32.795 32.600 -0.470 0.000 1.530 13 M HN 0.021 nan 8.290 nan 0.000 0.461 14 H N 3.136 122.093 119.070 -0.188 0.000 2.972 14 H HA 0.022 4.578 4.556 -0.000 0.000 0.343 14 H C 1.098 176.354 175.328 -0.120 0.000 1.054 14 H CA 0.495 56.482 56.048 -0.101 0.000 1.412 14 H CB 0.536 30.271 29.762 -0.046 0.000 1.385 14 H HN 0.728 nan 8.280 nan 0.000 0.600 15 T N 1.566 116.119 114.554 -0.001 0.000 2.788 15 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 15 T C 1.394 176.082 174.700 -0.020 0.000 1.044 15 T CA 1.559 63.642 62.100 -0.029 0.000 1.139 15 T CB -0.073 68.770 68.868 -0.041 0.000 0.867 15 T HN 0.744 nan 8.240 nan 0.000 0.454 16 D N 1.028 121.431 120.400 0.005 0.000 2.264 16 D HA -0.035 4.605 4.640 -0.000 0.000 0.208 16 D C 1.845 178.144 176.300 -0.001 0.000 0.966 16 D CA 0.611 54.615 54.000 0.006 0.000 0.864 16 D CB -0.580 40.232 40.800 0.020 0.000 0.933 16 D HN 0.409 nan 8.370 nan 0.000 0.499 17 I N -0.177 120.389 120.570 -0.006 0.000 2.480 17 I HA -0.127 4.043 4.170 -0.000 0.000 0.251 17 I C 2.707 178.756 176.117 -0.113 0.000 1.124 17 I CA 0.477 61.744 61.300 -0.056 0.000 1.444 17 I CB -0.244 37.688 38.000 -0.112 0.000 1.098 17 I HN 0.001 nan 8.210 nan 0.000 0.428 18 Q N 0.828 120.551 119.800 -0.129 0.000 2.119 18 Q HA -0.224 4.116 4.340 -0.000 0.000 0.201 18 Q C 1.476 177.422 176.000 -0.091 0.000 0.972 18 Q CA 1.515 57.240 55.803 -0.129 0.000 0.847 18 Q CB 0.160 28.831 28.738 -0.112 0.000 0.903 18 Q HN 0.409 nan 8.270 nan 0.000 0.433 19 D N -0.670 119.692 120.400 -0.063 0.000 2.219 19 D HA -0.086 4.554 4.640 -0.000 0.000 0.205 19 D C 1.622 177.892 176.300 -0.051 0.000 0.970 19 D CA 1.248 55.220 54.000 -0.047 0.000 0.851 19 D CB -0.076 40.707 40.800 -0.028 0.000 0.943 19 D HN 0.226 nan 8.370 nan 0.000 0.488 20 T N 0.678 115.202 114.554 -0.049 0.000 2.812 20 T HA -0.004 4.346 4.350 -0.000 0.000 0.264 20 T C 2.190 176.858 174.700 -0.053 0.000 1.042 20 T CA 0.378 62.455 62.100 -0.038 0.000 1.140 20 T CB -0.108 68.745 68.868 -0.024 0.000 0.870 20 T HN 0.118 nan 8.240 nan 0.000 0.445 21 L N 0.677 121.852 121.223 -0.080 0.000 2.141 21 L HA -0.054 4.285 4.340 -0.000 0.000 0.209 21 L C 2.612 179.364 176.870 -0.196 0.000 1.094 21 L CA 1.296 56.072 54.840 -0.106 0.000 0.763 21 L CB -0.423 41.571 42.059 -0.108 0.000 0.908 21 L HN 0.325 nan 8.230 nan 0.000 0.437 22 E N -0.603 119.462 120.200 -0.224 0.000 2.285 22 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 22 E C 2.197 178.700 176.600 -0.161 0.000 0.997 22 E CA 0.760 56.943 56.400 -0.361 0.000 0.845 22 E CB 0.056 29.643 29.700 -0.190 0.000 0.782 22 E HN 0.505 nan 8.360 nan 0.000 0.491 23 M N 0.069 119.625 119.600 -0.074 0.000 2.388 23 M HA -0.008 4.472 4.480 -0.000 0.000 0.265 23 M C 1.354 177.665 176.300 0.018 0.000 1.088 23 M CA 0.825 56.118 55.300 -0.012 0.000 1.134 23 M CB 0.347 32.940 32.600 -0.012 0.000 1.384 23 M HN 0.053 nan 8.290 nan 0.000 0.447 24 L N 0.621 121.842 121.223 -0.003 0.000 2.688 24 L HA 0.118 4.458 4.340 -0.000 0.000 0.234 24 L C 0.130 177.001 176.870 0.003 0.000 1.192 24 L CA -0.216 54.645 54.840 0.035 0.000 0.984 24 L CB -0.494 41.582 42.059 0.028 0.000 1.232 24 L HN 0.379 nan 8.230 nan 0.000 0.465 25 N N 0.875 119.568 118.700 -0.012 0.000 2.714 25 N HA -0.242 4.498 4.740 -0.000 0.000 0.250 25 N C -0.005 175.521 175.510 0.026 0.000 1.117 25 N CA 1.000 54.078 53.050 0.047 0.000 0.719 25 N CB -1.043 37.496 38.487 0.086 0.000 1.081 25 N HN 0.444 nan 8.380 nan 0.000 0.557 26 I N 0.234 120.717 120.570 -0.145 0.000 2.390 26 I HA 0.198 4.368 4.170 -0.000 0.000 0.283 26 I C 0.588 176.555 176.117 -0.250 0.000 1.016 26 I CA -0.524 60.741 61.300 -0.058 0.000 1.151 26 I CB 0.570 38.574 38.000 0.006 0.000 1.293 26 I HN -0.022 nan 8.210 nan 0.000 0.458 27 H N 4.826 123.879 119.070 -0.028 0.000 2.639 27 H HA 0.330 4.886 4.556 -0.000 0.000 0.267 27 H C -0.390 174.957 175.328 0.033 0.000 0.958 27 H CA 0.168 56.179 56.048 -0.062 0.000 1.221 27 H CB 0.238 29.916 29.762 -0.141 0.000 1.446 27 H HN 0.524 nan 8.280 nan 0.000 0.512 28 H N -0.973 117.929 119.070 -0.280 0.000 2.855 28 H HA 0.354 4.910 4.556 -0.000 0.000 0.363 28 H C -0.275 174.877 175.328 -0.295 0.000 1.185 28 H CA -1.363 54.435 56.048 -0.417 0.000 1.174 28 H CB 0.670 29.978 29.762 -0.757 0.000 1.857 28 H HN -0.157 nan 8.280 nan 0.000 0.565 29 V N 2.095 121.992 119.914 -0.029 0.000 2.715 29 V HA 0.011 4.131 4.120 -0.000 0.000 0.299 29 V C 0.506 176.646 176.094 0.078 0.000 1.054 29 V CA -0.074 62.242 62.300 0.027 0.000 1.077 29 V CB 0.232 32.070 31.823 0.024 0.000 0.972 29 V HN 0.860 nan 8.190 nan 0.000 0.484 30 N N 0.735 119.509 118.700 0.124 0.000 2.909 30 N HA -0.184 4.556 4.740 -0.000 0.000 0.242 30 N C 0.125 175.784 175.510 0.248 0.000 0.975 30 N CA 1.032 54.180 53.050 0.162 0.000 0.921 30 N CB -1.482 37.086 38.487 0.134 0.000 1.112 30 N HN 0.904 nan 8.380 nan 0.000 0.581 31 H N -0.402 118.703 119.070 0.059 0.000 2.548 31 H HA 0.415 4.971 4.556 -0.000 0.000 0.331 31 H C 0.058 175.399 175.328 0.022 0.000 1.093 31 H CA -0.151 55.919 56.048 0.037 0.000 1.367 31 H CB 1.508 31.289 29.762 0.031 0.000 1.455 31 H HN 0.252 nan 8.280 nan 0.000 0.519 32 C N 3.412 122.747 119.300 0.059 0.000 2.493 32 C HA 0.541 5.001 4.460 -0.000 0.000 0.326 32 C C 0.149 175.137 174.990 -0.003 0.000 1.200 32 C CA -0.108 58.925 59.018 0.026 0.000 1.739 32 C CB 1.428 29.171 27.740 0.006 0.000 2.300 32 C HN 0.842 nan 8.230 nan 0.000 0.500 33 T N 4.294 118.846 114.554 -0.002 0.000 2.903 33 T HA 0.601 4.950 4.350 -0.000 0.000 0.299 33 T C -1.418 173.261 174.700 -0.035 0.000 1.093 33 T CA -0.447 61.640 62.100 -0.022 0.000 1.002 33 T CB 0.968 69.826 68.868 -0.016 0.000 1.127 33 T HN 0.659 nan 8.240 nan 0.000 0.488 34 L N 3.789 124.977 121.223 -0.059 0.000 2.277 34 L HA 0.655 4.995 4.340 -0.000 0.000 0.284 34 L C -0.187 176.594 176.870 -0.149 0.000 1.028 34 L CA -0.994 53.799 54.840 -0.078 0.000 0.835 34 L CB 1.425 43.441 42.059 -0.071 0.000 1.215 34 L HN 0.326 nan 8.230 nan 0.000 0.425 35 V N 6.240 126.043 119.914 -0.185 0.000 2.398 35 V HA 0.566 4.686 4.120 -0.000 0.000 0.286 35 V C -2.257 173.593 176.094 -0.407 0.000 1.026 35 V CA -2.072 59.990 62.300 -0.397 0.000 0.868 35 V CB 2.313 33.928 31.823 -0.347 0.000 0.982 35 V HN 0.453 nan 8.190 nan 0.000 0.443 36 P HA 0.238 nan 4.420 nan 0.000 0.272 36 P C -0.954 176.205 177.300 -0.235 0.000 1.230 36 P CA -0.089 62.816 63.100 -0.324 0.000 0.788 36 P CB 0.433 32.002 31.700 -0.219 0.000 0.949 37 E N 0.912 121.019 120.200 -0.155 0.000 1.998 37 E HA 0.209 4.559 4.350 -0.000 0.000 0.257 37 E C -0.451 176.148 176.600 -0.002 0.000 1.038 37 E CA -0.114 56.220 56.400 -0.111 0.000 0.869 37 E CB 0.083 29.652 29.700 -0.219 0.000 1.135 37 E HN 0.407 nan 8.360 nan 0.000 0.430 38 T N 0.248 114.861 114.554 0.098 0.000 2.910 38 T HA 0.129 4.479 4.350 -0.000 0.000 0.287 38 T C 0.620 175.371 174.700 0.084 0.000 1.050 38 T CA -0.848 61.314 62.100 0.103 0.000 1.011 38 T CB 1.450 70.416 68.868 0.165 0.000 1.195 38 T HN 0.121 nan 8.240 nan 0.000 0.540 39 D N 0.868 121.293 120.400 0.042 0.000 2.117 39 D HA -0.049 4.591 4.640 -0.000 0.000 0.197 39 D C 2.200 178.506 176.300 0.009 0.000 0.987 39 D CA 1.369 55.383 54.000 0.024 0.000 0.829 39 D CB -0.401 40.404 40.800 0.008 0.000 0.961 39 D HN 0.582 nan 8.370 nan 0.000 0.460 40 A N -0.186 122.616 122.820 -0.030 0.000 1.898 40 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 40 A C 2.079 179.600 177.584 -0.104 0.000 1.181 40 A CA 1.047 53.018 52.037 -0.109 0.000 0.620 40 A CB -1.037 17.833 19.000 -0.216 0.000 0.819 40 A HN 0.309 nan 8.150 nan 0.000 0.442 41 Y N -1.117 119.167 120.300 -0.027 0.000 2.373 41 Y HA -0.051 4.499 4.550 -0.000 0.000 0.293 41 Y C 2.647 178.519 175.900 -0.046 0.000 1.129 41 Y CA 1.135 59.213 58.100 -0.037 0.000 1.226 41 Y CB 0.004 38.442 38.460 -0.036 0.000 1.000 41 Y HN 0.236 nan 8.280 nan 0.000 0.549 42 R N -0.074 120.500 120.500 0.124 0.000 2.115 42 R HA -0.091 4.249 4.340 -0.000 0.000 0.226 42 R C 2.422 178.736 176.300 0.022 0.000 1.100 42 R CA 1.088 57.227 56.100 0.065 0.000 0.980 42 R CB -0.508 29.833 30.300 0.068 0.000 0.875 42 R HN 0.390 nan 8.270 nan 0.000 0.445 43 G N 0.332 109.143 108.800 0.018 0.000 2.422 43 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 43 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 43 G C 1.386 176.281 174.900 -0.009 0.000 1.140 43 G CA 0.434 45.535 45.100 0.001 0.000 0.775 43 G HN 0.200 nan 8.290 nan 0.000 0.545 44 M N 0.629 120.226 119.600 -0.004 0.000 2.132 44 M HA -0.038 4.442 4.480 -0.000 0.000 0.263 44 M C 2.802 179.074 176.300 -0.046 0.000 1.065 44 M CA 1.416 56.713 55.300 -0.006 0.000 1.122 44 M CB -0.291 32.331 32.600 0.036 0.000 1.365 44 M HN 0.230 nan 8.290 nan 0.000 0.411 45 V N -2.168 117.678 119.914 -0.113 0.000 2.667 45 V HA 0.014 4.134 4.120 -0.000 0.000 0.252 45 V C 2.238 178.171 176.094 -0.268 0.000 1.065 45 V CA 1.482 63.599 62.300 -0.306 0.000 1.083 45 V CB -1.456 29.977 31.823 -0.651 0.000 0.692 45 V HN 0.341 nan 8.190 nan 0.000 0.468 46 A N 0.381 123.125 122.820 -0.128 0.000 1.968 46 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 46 A C 2.365 179.953 177.584 0.006 0.000 1.169 46 A CA 1.816 53.836 52.037 -0.028 0.000 0.638 46 A CB -0.488 18.517 19.000 0.008 0.000 0.812 46 A HN 0.602 nan 8.150 nan 0.000 0.446 47 K N -0.496 119.905 120.400 0.002 0.000 2.228 47 K HA 0.032 4.352 4.320 -0.000 0.000 0.202 47 K C 1.059 177.706 176.600 0.079 0.000 1.051 47 K CA 1.154 57.462 56.287 0.036 0.000 0.960 47 K CB 0.051 32.566 32.500 0.024 0.000 0.743 47 K HN 0.247 nan 8.250 nan 0.000 0.458 48 V N 1.605 121.553 119.914 0.057 0.000 3.647 48 V HA -0.079 4.041 4.120 -0.000 0.000 0.279 48 V C 1.704 177.887 176.094 0.148 0.000 1.314 48 V CA 0.351 62.731 62.300 0.133 0.000 1.125 48 V CB -0.300 31.556 31.823 0.054 0.000 0.907 48 V HN 0.441 nan 8.190 nan 0.000 0.434 49 N N 1.717 120.466 118.700 0.083 0.000 2.144 49 N HA -0.271 4.468 4.740 -0.000 0.000 0.195 49 N C 1.106 176.649 175.510 0.055 0.000 1.006 49 N CA 2.130 55.262 53.050 0.137 0.000 0.880 49 N CB 0.055 38.619 38.487 0.129 0.000 1.018 49 N HN 0.563 nan 8.380 nan 0.000 0.443 50 D N -1.434 118.904 120.400 -0.103 0.000 2.350 50 D HA -0.010 4.630 4.640 -0.000 0.000 0.213 50 D C 0.301 176.201 176.300 -0.667 0.000 1.031 50 D CA 0.354 54.103 54.000 -0.419 0.000 0.861 50 D CB -0.019 40.407 40.800 -0.625 0.000 0.926 50 D HN 0.374 nan 8.370 nan 0.000 0.520 51 F N 0.346 120.297 119.950 0.001 0.000 2.724 51 F HA 0.242 4.769 4.527 -0.000 0.000 0.310 51 F C 0.355 176.164 175.800 0.015 0.000 1.107 51 F CA -0.344 57.653 58.000 -0.006 0.000 1.218 51 F CB 1.096 40.086 39.000 -0.017 0.000 1.042 51 F HN -0.296 nan 8.300 nan 0.000 0.540 52 V N -0.104 119.904 119.914 0.158 0.000 3.167 52 V HA 0.888 5.008 4.120 -0.000 0.000 0.310 52 V C -1.339 174.866 176.094 0.185 0.000 1.207 52 V CA -1.011 61.386 62.300 0.163 0.000 1.059 52 V CB 2.304 34.227 31.823 0.166 0.000 1.079 52 V HN -0.056 nan 8.190 nan 0.000 0.446 53 A N 2.543 125.473 122.820 0.184 0.000 2.385 53 A HA 0.882 5.202 4.320 -0.000 0.000 0.290 53 A C -1.139 176.531 177.584 0.144 0.000 1.094 53 A CA -0.374 51.748 52.037 0.142 0.000 0.729 53 A CB 0.849 19.827 19.000 -0.036 0.000 1.194 53 A HN 1.256 nan 8.150 nan 0.000 0.442 54 F N 0.773 120.699 119.950 -0.039 0.000 2.620 54 F HA 0.989 5.516 4.527 -0.000 0.000 0.320 54 F C 0.219 175.920 175.800 -0.165 0.000 1.069 54 F CA -0.487 57.440 58.000 -0.121 0.000 0.953 54 F CB 1.738 40.661 39.000 -0.128 0.000 1.322 54 F HN 1.187 nan 8.300 nan 0.000 0.479 55 G N 0.555 109.295 108.800 -0.100 0.000 2.340 55 G HA2 0.254 4.214 3.960 -0.000 0.000 0.300 55 G HA3 0.254 4.214 3.960 -0.000 0.000 0.300 55 G C -2.342 172.613 174.900 0.091 0.000 1.488 55 G CA -1.122 43.874 45.100 -0.173 0.000 0.878 55 G HN 1.039 nan 8.290 nan 0.000 0.618 56 E N 1.561 121.893 120.200 0.221 0.000 2.217 56 E HA 0.403 4.753 4.350 -0.000 0.000 0.279 56 E C -1.867 174.779 176.600 0.077 0.000 1.068 56 E CA -1.499 55.023 56.400 0.202 0.000 0.882 56 E CB 1.039 30.847 29.700 0.179 0.000 1.039 56 E HN 0.245 nan 8.360 nan 0.000 0.418 57 P HA 0.054 nan 4.420 nan 0.000 0.278 57 P C -0.786 176.524 177.300 0.017 0.000 1.258 57 P CA -0.569 62.542 63.100 0.019 0.000 0.811 57 P CB 1.291 32.994 31.700 0.006 0.000 1.063 58 S N 0.017 115.726 115.700 0.015 0.000 2.617 58 S HA 0.084 4.554 4.470 -0.000 0.000 0.269 58 S C 1.419 176.032 174.600 0.021 0.000 1.292 58 S CA -0.188 58.025 58.200 0.021 0.000 1.010 58 S CB 0.936 64.148 63.200 0.020 0.000 0.944 58 S HN 0.455 nan 8.310 nan 0.000 0.536 59 Q N 0.873 120.695 119.800 0.036 0.000 2.112 59 Q HA -0.199 4.141 4.340 -0.000 0.000 0.206 59 Q C 1.855 177.875 176.000 0.032 0.000 0.987 59 Q CA 2.362 58.193 55.803 0.048 0.000 0.858 59 Q CB -0.425 28.362 28.738 0.082 0.000 0.905 59 Q HN 0.894 nan 8.270 nan 0.000 0.420 60 E N -1.099 119.117 120.200 0.027 0.000 2.038 60 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 60 E C 1.981 178.588 176.600 0.012 0.000 1.000 60 E CA 1.757 58.168 56.400 0.018 0.000 0.803 60 E CB -0.090 29.620 29.700 0.016 0.000 0.750 60 E HN 0.451 nan 8.360 nan 0.000 0.448 61 T N 1.571 116.131 114.554 0.009 0.000 2.777 61 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 61 T C 1.841 176.540 174.700 -0.001 0.000 1.040 61 T CA 0.718 62.820 62.100 0.003 0.000 1.141 61 T CB -0.226 68.643 68.868 0.002 0.000 0.868 61 T HN 0.021 nan 8.240 nan 0.000 0.444 62 L N 1.360 122.583 121.223 0.000 0.000 2.083 62 L HA -0.017 4.322 4.340 -0.000 0.000 0.209 62 L C 2.271 179.137 176.870 -0.006 0.000 1.083 62 L CA 1.730 56.566 54.840 -0.007 0.000 0.752 62 L CB -0.589 41.463 42.059 -0.011 0.000 0.899 62 L HN 0.247 nan 8.230 nan 0.000 0.433 63 E N -1.417 118.785 120.200 0.003 0.000 2.106 63 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 63 E C 1.891 178.492 176.600 0.002 0.000 0.984 63 E CA 1.665 58.069 56.400 0.008 0.000 0.806 63 E CB -0.071 29.639 29.700 0.017 0.000 0.750 63 E HN 0.544 nan 8.360 nan 0.000 0.458 64 T N 0.450 115.004 114.554 -0.000 0.000 2.737 64 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 64 T C 2.080 176.773 174.700 -0.012 0.000 1.038 64 T CA 0.918 63.015 62.100 -0.005 0.000 1.144 64 T CB -0.187 68.679 68.868 -0.004 0.000 0.866 64 T HN -0.023 nan 8.240 nan 0.000 0.434 65 V N 1.495 121.401 119.914 -0.014 0.000 2.343 65 V HA -0.081 4.039 4.120 -0.000 0.000 0.247 65 V C 2.471 178.546 176.094 -0.032 0.000 1.051 65 V CA 1.384 63.672 62.300 -0.021 0.000 1.036 65 V CB -0.627 31.185 31.823 -0.018 0.000 0.654 65 V HN 0.423 nan 8.190 nan 0.000 0.451 66 L N -0.219 120.987 121.223 -0.029 0.000 2.141 66 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 66 L C 2.660 179.503 176.870 -0.044 0.000 1.094 66 L CA 1.309 56.126 54.840 -0.039 0.000 0.763 66 L CB -0.661 41.384 42.059 -0.024 0.000 0.908 66 L HN 0.365 nan 8.230 nan 0.000 0.437 67 A N -0.982 121.823 122.820 -0.026 0.000 1.873 67 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 67 A C 2.427 179.987 177.584 -0.040 0.000 1.186 67 A CA 2.367 54.390 52.037 -0.023 0.000 0.616 67 A CB -0.721 18.275 19.000 -0.007 0.000 0.823 67 A HN 0.349 nan 8.150 nan 0.000 0.442 68 T N -2.268 112.262 114.554 -0.040 0.000 2.976 68 T HA 0.021 4.371 4.350 -0.000 0.000 0.257 68 T C 1.731 176.397 174.700 -0.056 0.000 1.051 68 T CA 0.875 62.949 62.100 -0.044 0.000 1.141 68 T CB -0.113 68.733 68.868 -0.037 0.000 0.881 68 T HN 0.312 nan 8.240 nan 0.000 0.461 69 R N 0.707 121.171 120.500 -0.061 0.000 2.404 69 R HA 0.501 4.840 4.340 -0.000 0.000 0.237 69 R C 0.649 176.884 176.300 -0.109 0.000 0.907 69 R CA 0.004 56.060 56.100 -0.074 0.000 1.063 69 R CB -0.186 30.080 30.300 -0.056 0.000 1.134 69 R HN 0.372 nan 8.270 nan 0.000 0.529 70 A N 1.628 124.373 122.820 -0.124 0.000 2.388 70 A HA 0.337 4.657 4.320 -0.000 0.000 0.257 70 A C -0.198 177.242 177.584 -0.240 0.000 1.095 70 A CA 0.065 52.003 52.037 -0.166 0.000 0.791 70 A CB 0.536 19.442 19.000 -0.157 0.000 1.029 70 A HN 0.137 nan 8.150 nan 0.000 0.489 71 E N 1.845 121.891 120.200 -0.256 0.000 2.369 71 E HA 0.450 4.800 4.350 -0.000 0.000 0.270 71 E C -2.654 173.735 176.600 -0.351 0.000 0.909 71 E CA -1.905 54.316 56.400 -0.298 0.000 0.775 71 E CB 1.915 31.500 29.700 -0.192 0.000 1.270 71 E HN 0.430 nan 8.360 nan 0.000 0.445 72 P HA 0.021 nan 4.420 nan 0.000 0.277 72 P C 0.414 177.654 177.300 -0.099 0.000 1.276 72 P CA -0.424 62.514 63.100 -0.270 0.000 0.788 72 P CB 0.565 32.180 31.700 -0.140 0.000 1.114 73 L N -0.552 120.668 121.223 -0.005 0.000 2.201 73 L HA -0.005 4.335 4.340 -0.000 0.000 0.212 73 L C 0.416 177.282 176.870 -0.006 0.000 1.105 73 L CA 1.986 56.829 54.840 0.005 0.000 0.775 73 L CB -0.521 41.562 42.059 0.040 0.000 0.913 73 L HN 0.356 nan 8.230 nan 0.000 0.440 74 E N -1.805 118.395 120.200 -0.001 0.000 2.291 74 E HA 0.528 4.878 4.350 -0.000 0.000 0.276 74 E C -0.503 176.094 176.600 -0.004 0.000 0.896 74 E CA -0.063 56.336 56.400 -0.002 0.000 0.774 74 E CB 1.508 31.216 29.700 0.013 0.000 1.227 74 E HN 0.116 nan 8.360 nan 0.000 0.413 75 G N 2.456 111.246 108.800 -0.016 0.000 2.555 75 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 75 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 75 G C -0.075 174.799 174.900 -0.043 0.000 1.275 75 G CA -0.537 44.554 45.100 -0.015 0.000 0.871 75 G HN 0.582 nan 8.290 nan 0.000 0.603 76 D N 0.336 120.718 120.400 -0.030 0.000 2.149 76 D HA 0.167 4.806 4.640 -0.000 0.000 0.201 76 D C 2.088 178.344 176.300 -0.074 0.000 0.972 76 D CA 1.468 55.442 54.000 -0.043 0.000 0.835 76 D CB -0.262 40.527 40.800 -0.017 0.000 0.966 76 D HN 1.254 nan 8.370 nan 0.000 0.476 77 A N 1.556 124.342 122.820 -0.057 0.000 2.608 77 A HA -0.183 4.137 4.320 -0.000 0.000 0.247 77 A C -0.250 177.207 177.584 -0.212 0.000 0.972 77 A CA 0.618 52.610 52.037 -0.076 0.000 0.838 77 A CB -0.135 18.878 19.000 0.021 0.000 0.856 77 A HN 0.067 nan 8.150 nan 0.000 0.478 78 D N 0.733 121.056 120.400 -0.127 0.000 2.389 78 D HA 0.384 5.024 4.640 -0.000 0.000 0.247 78 D C -0.118 176.035 176.300 -0.245 0.000 1.128 78 D CA 0.227 54.141 54.000 -0.143 0.000 0.884 78 D CB 0.979 41.760 40.800 -0.032 0.000 1.194 78 D HN 0.227 nan 8.370 nan 0.000 0.441 79 V N 3.903 123.648 119.914 -0.282 0.000 2.218 79 V HA 0.187 4.307 4.120 -0.000 0.000 0.261 79 V C -0.300 175.793 176.094 -0.003 0.000 1.142 79 V CA -0.485 61.657 62.300 -0.263 0.000 0.965 79 V CB -0.145 31.430 31.823 -0.413 0.000 1.190 79 V HN 0.540 nan 8.190 nan 0.000 0.478 80 D N 1.082 121.558 120.400 0.127 0.000 2.569 80 D HA 0.271 4.911 4.640 -0.000 0.000 0.266 80 D C 0.793 177.204 176.300 0.185 0.000 1.164 80 D CA -0.843 53.233 54.000 0.127 0.000 1.071 80 D CB 0.755 41.619 40.800 0.107 0.000 1.183 80 D HN 0.057 nan 8.370 nan 0.000 0.613 81 D N -0.562 119.918 120.400 0.133 0.000 2.149 81 D HA -0.186 4.454 4.640 -0.000 0.000 0.198 81 D C 1.431 177.814 176.300 0.137 0.000 0.990 81 D CA 1.086 55.162 54.000 0.127 0.000 0.839 81 D CB 0.065 40.916 40.800 0.084 0.000 0.948 81 D HN 0.646 nan 8.370 nan 0.000 0.460 82 E N -0.574 119.707 120.200 0.134 0.000 2.106 82 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 82 E C 1.985 178.666 176.600 0.135 0.000 0.984 82 E CA 0.574 57.038 56.400 0.107 0.000 0.806 82 E CB -0.052 29.704 29.700 0.093 0.000 0.750 82 E HN 0.316 nan 8.360 nan 0.000 0.458 83 W N 0.374 121.725 121.300 0.085 0.000 2.379 83 W HA -0.173 4.487 4.660 -0.000 0.000 0.307 83 W C 2.018 178.641 176.519 0.173 0.000 1.200 83 W CA 1.326 58.763 57.345 0.154 0.000 1.297 83 W CB -0.239 29.288 29.460 0.111 0.000 1.140 83 W HN -0.126 nan 8.180 nan 0.000 0.507 84 V N 1.221 121.399 119.914 0.440 0.000 2.392 84 V HA -0.313 3.807 4.120 -0.000 0.000 0.249 84 V C 2.380 178.550 176.094 0.127 0.000 1.059 84 V CA 2.006 64.510 62.300 0.340 0.000 1.051 84 V CB -1.780 30.226 31.823 0.304 0.000 0.658 84 V HN 0.332 nan 8.190 nan 0.000 0.455 85 A N -0.471 122.390 122.820 0.068 0.000 1.898 85 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 85 A C 2.198 179.712 177.584 -0.117 0.000 1.181 85 A CA 1.711 53.743 52.037 -0.007 0.000 0.620 85 A CB -0.369 18.631 19.000 0.001 0.000 0.819 85 A HN 0.605 nan 8.150 nan 0.000 0.442 86 E N -1.714 118.352 120.200 -0.224 0.000 2.299 86 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 86 E C 1.211 177.399 176.600 -0.686 0.000 0.998 86 E CA 0.659 56.793 56.400 -0.443 0.000 0.851 86 E CB 0.004 29.379 29.700 -0.542 0.000 0.795 86 E HN 0.749 nan 8.360 nan 0.000 0.492 87 H N -1.070 117.725 119.070 -0.458 0.000 3.017 87 H HA 0.181 4.737 4.556 -0.000 0.000 0.255 87 H C 0.701 175.886 175.328 -0.238 0.000 0.990 87 H CA 0.406 56.167 56.048 -0.477 0.000 1.205 87 H CB 0.938 30.091 29.762 -1.016 0.000 1.460 87 H HN -0.012 nan 8.280 nan 0.000 0.478 88 T N 0.596 115.133 114.554 -0.028 0.000 2.880 88 T HA 0.116 4.466 4.350 -0.000 0.000 0.279 88 T C 0.583 175.236 174.700 -0.079 0.000 0.990 88 T CA -0.507 61.630 62.100 0.061 0.000 0.938 88 T CB 1.162 70.178 68.868 0.246 0.000 1.206 88 T HN 0.012 nan 8.240 nan 0.000 0.573 89 D N -0.521 119.737 120.400 -0.238 0.000 2.363 89 D HA 0.216 4.856 4.640 -0.000 0.000 0.214 89 D C -0.585 175.221 176.300 -0.823 0.000 1.093 89 D CA 0.266 53.957 54.000 -0.515 0.000 0.837 89 D CB 0.017 40.455 40.800 -0.604 0.000 0.948 89 D HN 0.425 nan 8.370 nan 0.000 0.507 90 Y N -0.115 120.211 120.300 0.043 0.000 2.587 90 Y HA 0.263 4.813 4.550 -0.000 0.000 0.337 90 Y C 1.227 177.150 175.900 0.039 0.000 1.065 90 Y CA -1.074 57.057 58.100 0.052 0.000 1.126 90 Y CB 1.294 39.801 38.460 0.078 0.000 1.279 90 Y HN -0.342 nan 8.280 nan 0.000 0.489 91 D N -0.177 120.334 120.400 0.184 0.000 2.162 91 D HA -0.017 4.623 4.640 -0.000 0.000 0.205 91 D C -0.118 176.249 176.300 0.112 0.000 0.964 91 D CA 1.434 55.497 54.000 0.104 0.000 0.847 91 D CB 0.084 40.928 40.800 0.074 0.000 0.988 91 D HN 0.664 nan 8.370 nan 0.000 0.480 92 D N -1.354 119.130 120.400 0.140 0.000 2.744 92 D HA 0.170 4.810 4.640 -0.000 0.000 0.304 92 D C 1.140 177.519 176.300 0.132 0.000 1.179 92 D CA -0.709 53.363 54.000 0.120 0.000 1.024 92 D CB 0.529 41.378 40.800 0.081 0.000 1.453 92 D HN -0.126 nan 8.370 nan 0.000 0.529 93 I N 0.124 120.757 120.570 0.106 0.000 2.335 93 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 93 I C 2.089 178.240 176.117 0.056 0.000 1.129 93 I CA 1.230 62.581 61.300 0.084 0.000 1.402 93 I CB -0.287 37.752 38.000 0.064 0.000 1.069 93 I HN 0.259 nan 8.210 nan 0.000 0.424 94 S N 0.783 116.517 115.700 0.058 0.000 2.368 94 S HA -0.129 4.341 4.470 -0.000 0.000 0.225 94 S C 2.134 176.774 174.600 0.066 0.000 1.030 94 S CA 1.433 59.666 58.200 0.054 0.000 0.999 94 S CB -0.658 62.567 63.200 0.042 0.000 0.844 94 S HN 0.654 nan 8.310 nan 0.000 0.459 95 G N 1.202 110.047 108.800 0.075 0.000 2.422 95 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.218 95 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.218 95 G C 1.368 176.141 174.900 -0.212 0.000 1.140 95 G CA 0.633 45.784 45.100 0.086 0.000 0.775 95 G HN 0.408 nan 8.290 nan 0.000 0.545 96 L N 1.267 122.369 121.223 -0.202 0.000 2.023 96 L HA 0.312 4.652 4.340 -0.000 0.000 0.205 96 L C 3.018 179.727 176.870 -0.268 0.000 1.073 96 L CA 2.057 56.660 54.840 -0.396 0.000 0.745 96 L CB -0.820 41.206 42.059 -0.054 0.000 0.900 96 L HN 0.188 nan 8.230 nan 0.000 0.435 97 A N -0.997 121.763 122.820 -0.099 0.000 1.978 97 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 97 A C 2.264 179.814 177.584 -0.057 0.000 1.170 97 A CA 1.973 53.976 52.037 -0.056 0.000 0.636 97 A CB -1.171 17.829 19.000 0.001 0.000 0.810 97 A HN 0.565 nan 8.150 nan 0.000 0.448 98 F N 0.700 120.564 119.950 -0.143 0.000 2.163 98 F HA 0.067 4.594 4.527 -0.000 0.000 0.297 98 F C 2.468 178.186 175.800 -0.137 0.000 1.094 98 F CA 0.957 58.891 58.000 -0.111 0.000 1.290 98 F CB -0.400 38.554 39.000 -0.077 0.000 1.017 98 F HN 0.232 nan 8.300 nan 0.000 0.483 99 A N 0.490 123.126 122.820 -0.306 0.000 1.930 99 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 99 A C 2.264 179.676 177.584 -0.287 0.000 1.175 99 A CA 1.629 53.463 52.037 -0.337 0.000 0.627 99 A CB -1.083 17.616 19.000 -0.501 0.000 0.815 99 A HN 0.477 nan 8.150 nan 0.000 0.443 100 L N -0.836 120.233 121.223 -0.257 0.000 2.027 100 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 100 L C 2.536 179.288 176.870 -0.196 0.000 1.074 100 L CA 1.063 55.795 54.840 -0.180 0.000 0.745 100 L CB -0.507 41.470 42.059 -0.137 0.000 0.898 100 L HN 0.345 nan 8.230 nan 0.000 0.433 101 L N -0.396 120.684 121.223 -0.238 0.000 2.131 101 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 101 L C 2.477 179.173 176.870 -0.290 0.000 1.092 101 L CA 1.411 56.111 54.840 -0.234 0.000 0.759 101 L CB -0.329 41.601 42.059 -0.215 0.000 0.903 101 L HN 0.384 nan 8.230 nan 0.000 0.435 102 S N -1.754 113.692 115.700 -0.423 0.000 2.575 102 S HA 0.027 4.497 4.470 -0.000 0.000 0.215 102 S C 0.524 174.995 174.600 -0.216 0.000 0.966 102 S CA -0.268 57.705 58.200 -0.378 0.000 0.911 102 S CB -0.042 62.795 63.200 -0.605 0.000 0.780 102 S HN 0.442 nan 8.310 nan 0.000 0.514 103 E N 0.068 120.158 120.200 -0.184 0.000 2.320 103 E HA -0.220 4.130 4.350 -0.000 0.000 0.234 103 E C 0.387 176.947 176.600 -0.067 0.000 1.183 103 E CA 0.644 56.976 56.400 -0.113 0.000 0.713 103 E CB -1.322 28.322 29.700 -0.093 0.000 1.226 103 E HN 0.525 nan 8.360 nan 0.000 0.382 104 E N -0.293 119.867 120.200 -0.066 0.000 2.276 104 E HA 0.111 4.460 4.350 -0.000 0.000 0.193 104 E C 0.568 177.198 176.600 0.050 0.000 0.983 104 E CA 1.244 57.647 56.400 0.005 0.000 0.861 104 E CB 0.765 30.484 29.700 0.033 0.000 0.817 104 E HN 0.237 nan 8.360 nan 0.000 0.485 105 T N -1.860 112.712 114.554 0.031 0.000 2.671 105 T HA 0.538 4.888 4.350 -0.000 0.000 0.300 105 T C -1.347 173.368 174.700 0.024 0.000 1.238 105 T CA -0.190 61.950 62.100 0.067 0.000 1.020 105 T CB 1.012 69.983 68.868 0.172 0.000 1.503 105 T HN 0.084 nan 8.240 nan 0.000 0.497 106 T N 0.148 114.729 114.554 0.046 0.000 2.901 106 T HA 0.568 4.918 4.350 -0.000 0.000 0.293 106 T C 1.365 176.093 174.700 0.046 0.000 1.084 106 T CA -0.893 61.221 62.100 0.023 0.000 1.008 106 T CB 1.069 69.952 68.868 0.026 0.000 1.170 106 T HN 0.437 nan 8.240 nan 0.000 0.509 107 L N 0.076 121.314 121.223 0.026 0.000 2.083 107 L HA -0.009 4.331 4.340 -0.000 0.000 0.209 107 L C 3.075 179.981 176.870 0.060 0.000 1.083 107 L CA 1.315 56.179 54.840 0.039 0.000 0.752 107 L CB -0.414 41.647 42.059 0.003 0.000 0.899 107 L HN 0.738 nan 8.230 nan 0.000 0.433 108 R N 0.412 120.942 120.500 0.050 0.000 2.075 108 R HA -0.198 4.142 4.340 -0.000 0.000 0.232 108 R C 2.165 178.508 176.300 0.072 0.000 1.126 108 R CA 1.497 57.630 56.100 0.056 0.000 0.963 108 R CB -0.113 30.215 30.300 0.047 0.000 0.858 108 R HN 0.322 nan 8.270 nan 0.000 0.435 109 E N -0.318 119.927 120.200 0.075 0.000 2.265 109 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 109 E C 0.712 177.374 176.600 0.103 0.000 0.996 109 E CA 0.791 57.240 56.400 0.081 0.000 0.832 109 E CB 0.347 30.095 29.700 0.081 0.000 0.756 109 E HN 0.329 nan 8.360 nan 0.000 0.491 110 Q N -1.036 118.844 119.800 0.132 0.000 2.188 110 Q HA 0.156 4.496 4.340 -0.000 0.000 0.212 110 Q C 0.693 176.818 176.000 0.209 0.000 0.846 110 Q CA 0.541 56.450 55.803 0.177 0.000 0.989 110 Q CB 1.310 30.191 28.738 0.238 0.000 1.114 110 Q HN 0.372 nan 8.270 nan 0.000 0.488 111 G N 1.005 109.905 108.800 0.166 0.000 2.143 111 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.248 111 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.248 111 G C -0.124 174.902 174.900 0.211 0.000 0.991 111 G CA 0.229 45.441 45.100 0.187 0.000 0.689 111 G HN 0.282 nan 8.290 nan 0.000 0.522 112 L N 0.297 121.602 121.223 0.138 0.000 2.322 112 L HA 0.741 5.081 4.340 -0.000 0.000 0.269 112 L C 1.041 177.906 176.870 -0.008 0.000 1.012 112 L CA -0.666 54.188 54.840 0.022 0.000 0.815 112 L CB 1.911 43.966 42.059 -0.006 0.000 1.295 112 L HN 0.153 nan 8.230 nan 0.000 0.438 113 S N 1.147 116.812 115.700 -0.058 0.000 2.549 113 S HA 0.191 4.661 4.470 -0.000 0.000 0.283 113 S C -1.740 172.835 174.600 -0.042 0.000 1.320 113 S CA -0.928 57.242 58.200 -0.050 0.000 1.058 113 S CB 0.703 63.854 63.200 -0.081 0.000 0.882 113 S HN 0.401 nan 8.310 nan 0.000 0.498 114 P HA 0.079 nan 4.420 nan 0.000 0.234 114 P C -0.257 177.026 177.300 -0.029 0.000 1.167 114 P CA 0.655 63.748 63.100 -0.012 0.000 0.763 114 P CB 0.053 31.762 31.700 0.015 0.000 0.835 115 T N 0.756 115.279 114.554 -0.051 0.000 2.794 115 T HA 0.452 4.802 4.350 -0.000 0.000 0.280 115 T C -0.152 174.460 174.700 -0.148 0.000 0.987 115 T CA -0.451 61.595 62.100 -0.090 0.000 0.993 115 T CB 0.920 69.730 68.868 -0.098 0.000 0.939 115 T HN -0.157 nan 8.240 nan 0.000 0.449 116 L N 4.050 125.188 121.223 -0.143 0.000 2.283 116 L HA 0.443 4.783 4.340 -0.000 0.000 0.281 116 L C 0.571 177.322 176.870 -0.198 0.000 1.033 116 L CA -0.704 54.052 54.840 -0.140 0.000 0.848 116 L CB 0.635 42.645 42.059 -0.082 0.000 1.226 116 L HN 0.432 nan 8.230 nan 0.000 0.429 117 R N 4.612 124.944 120.500 -0.280 0.000 2.612 117 R HA 0.342 4.682 4.340 -0.000 0.000 0.273 117 R C -0.405 175.852 176.300 -0.072 0.000 1.376 117 R CA -0.300 55.597 56.100 -0.338 0.000 1.171 117 R CB -0.081 29.990 30.300 -0.381 0.000 1.151 117 R HN 0.531 nan 8.270 nan 0.000 0.560 118 L N 1.155 122.382 121.223 0.006 0.000 2.472 118 L HA 0.210 4.550 4.340 -0.000 0.000 0.260 118 L C 0.780 177.723 176.870 0.122 0.000 1.209 118 L CA -0.550 54.330 54.840 0.067 0.000 0.817 118 L CB 0.075 42.174 42.059 0.066 0.000 1.106 118 L HN 0.479 nan 8.230 nan 0.000 0.479 119 H N 0.472 119.560 119.070 0.030 0.000 2.488 119 H HA 0.334 4.890 4.556 -0.000 0.000 0.347 119 H C -2.409 172.942 175.328 0.038 0.000 1.174 119 H CA -1.588 54.480 56.048 0.032 0.000 1.307 119 H CB 1.527 31.298 29.762 0.015 0.000 1.517 119 H HN 0.260 nan 8.280 nan 0.000 0.554 120 P HA 0.033 nan 4.420 nan 0.000 0.269 120 P C -2.571 174.737 177.300 0.014 0.000 1.215 120 P CA -0.869 62.141 63.100 -0.150 0.000 0.780 120 P CB 0.169 31.711 31.700 -0.262 0.000 0.898 121 P HA 0.036 nan 4.420 nan 0.000 0.266 121 P C -0.501 176.825 177.300 0.043 0.000 1.215 121 P CA 0.403 63.536 63.100 0.056 0.000 0.763 121 P CB 0.449 32.184 31.700 0.059 0.000 0.806 122 R N 2.666 123.214 120.500 0.080 0.000 2.421 122 R HA 0.334 4.674 4.340 -0.000 0.000 0.305 122 R C 1.559 177.877 176.300 0.031 0.000 1.039 122 R CA 0.845 56.982 56.100 0.063 0.000 1.003 122 R CB -0.357 29.978 30.300 0.058 0.000 0.959 122 R HN 0.821 nan 8.270 nan 0.000 0.427 123 G N 1.624 110.434 108.800 0.016 0.000 2.176 123 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.253 123 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.253 123 G C 0.531 175.426 174.900 -0.007 0.000 0.979 123 G CA -0.093 45.011 45.100 0.006 0.000 0.641 123 G HN 1.221 nan 8.290 nan 0.000 0.530 124 G N -0.535 108.247 108.800 -0.031 0.000 2.787 124 G HA2 0.232 4.192 3.960 -0.000 0.000 0.685 124 G HA3 0.232 4.192 3.960 -0.000 0.000 0.685 124 G C -0.031 174.855 174.900 -0.023 0.000 1.437 124 G CA 0.440 45.483 45.100 -0.095 0.000 0.872 124 G HN 2.063 nan 8.290 nan 0.000 0.566 125 H N -0.814 118.273 119.070 0.029 0.000 2.497 125 H HA 0.591 5.147 4.556 -0.000 0.000 0.331 125 H C 0.145 175.494 175.328 0.035 0.000 1.457 125 H CA -0.124 55.946 56.048 0.036 0.000 1.459 125 H CB 1.233 31.020 29.762 0.042 0.000 1.728 125 H HN 0.336 nan 8.280 nan 0.000 0.691 126 D N -0.483 120.069 120.400 0.253 0.000 2.349 126 D HA 0.183 4.823 4.640 -0.000 0.000 0.224 126 D C 0.717 177.104 176.300 0.145 0.000 1.029 126 D CA 1.175 55.262 54.000 0.144 0.000 0.879 126 D CB 0.114 40.959 40.800 0.075 0.000 0.906 126 D HN 0.827 nan 8.370 nan 0.000 0.528 127 G N 0.043 108.977 108.800 0.224 0.000 2.885 127 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.685 127 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.685 127 G C 0.257 175.132 174.900 -0.041 0.000 1.216 127 G CA -0.364 44.824 45.100 0.146 0.000 0.790 127 G HN 0.218 nan 8.290 nan 0.000 0.631 128 V N -1.588 118.305 119.914 -0.035 0.000 3.331 128 V HA 0.454 4.574 4.120 -0.000 0.000 0.332 128 V C 1.345 177.370 176.094 -0.116 0.000 1.341 128 V CA 1.095 63.333 62.300 -0.103 0.000 1.218 128 V CB -0.130 31.662 31.823 -0.052 0.000 1.152 128 V HN 0.657 nan 8.190 nan 0.000 0.445 129 K N -0.750 119.563 120.400 -0.145 0.000 2.412 129 K HA 0.334 4.654 4.320 -0.000 0.000 0.202 129 K C -0.075 176.208 176.600 -0.528 0.000 1.102 129 K CA -0.080 56.020 56.287 -0.312 0.000 1.027 129 K CB 0.505 32.804 32.500 -0.334 0.000 0.931 129 K HN 0.541 nan 8.250 nan 0.000 0.557 130 H N 0.359 119.384 119.070 -0.075 0.000 2.747 130 H HA 0.310 4.866 4.556 -0.000 0.000 0.371 130 H C -2.561 172.707 175.328 -0.101 0.000 1.161 130 H CA -2.084 53.916 56.048 -0.080 0.000 1.167 130 H CB 2.086 31.811 29.762 -0.060 0.000 1.732 130 H HN -0.102 nan 8.280 nan 0.000 0.544 131 P HA 0.060 nan 4.420 nan 0.000 0.282 131 P C 0.948 178.187 177.300 -0.102 0.000 1.287 131 P CA -0.435 62.626 63.100 -0.066 0.000 0.792 131 P CB 1.563 33.220 31.700 -0.071 0.000 1.163 132 V N 0.561 120.351 119.914 -0.207 0.000 2.332 132 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 132 V C 2.418 178.413 176.094 -0.165 0.000 1.055 132 V CA 2.065 64.208 62.300 -0.261 0.000 1.038 132 V CB -1.328 30.216 31.823 -0.465 0.000 0.651 132 V HN 0.585 nan 8.190 nan 0.000 0.450 133 K N -0.308 120.010 120.400 -0.137 0.000 2.362 133 K HA -0.113 4.207 4.320 -0.000 0.000 0.200 133 K C 1.605 178.154 176.600 -0.085 0.000 1.046 133 K CA 1.008 57.235 56.287 -0.100 0.000 0.952 133 K CB -0.058 32.391 32.500 -0.084 0.000 0.753 133 K HN 0.559 nan 8.250 nan 0.000 0.466 134 E N -0.672 119.478 120.200 -0.083 0.000 2.501 134 E HA 0.067 4.417 4.350 -0.000 0.000 0.201 134 E C 0.422 176.945 176.600 -0.130 0.000 1.016 134 E CA 0.065 56.402 56.400 -0.106 0.000 0.920 134 E CB 0.935 30.580 29.700 -0.092 0.000 1.023 134 E HN 0.426 nan 8.360 nan 0.000 0.474 135 G N 0.943 109.689 108.800 -0.091 0.000 2.157 135 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.239 135 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.239 135 G C 0.500 175.382 174.900 -0.031 0.000 0.982 135 G CA -0.158 44.900 45.100 -0.070 0.000 0.650 135 G HN 0.468 nan 8.290 nan 0.000 0.527 136 G N -1.289 107.504 108.800 -0.013 0.000 2.606 136 G HA2 0.533 4.493 3.960 -0.000 0.000 0.262 136 G HA3 0.533 4.493 3.960 -0.000 0.000 0.262 136 G C 0.412 175.291 174.900 -0.036 0.000 1.394 136 G CA 0.587 45.699 45.100 0.021 0.000 1.044 136 G HN 0.401 nan 8.290 nan 0.000 0.553 137 Q N -1.490 118.282 119.800 -0.046 0.000 2.149 137 Q HA 0.363 4.703 4.340 -0.000 0.000 0.221 137 Q C 0.188 176.205 176.000 0.029 0.000 0.807 137 Q CA -0.092 55.705 55.803 -0.010 0.000 1.000 137 Q CB 0.099 28.796 28.738 -0.068 0.000 1.157 137 Q HN 0.399 nan 8.270 nan 0.000 0.487 138 L N -0.399 120.793 121.223 -0.052 0.000 2.379 138 L HA 0.744 5.084 4.340 -0.000 0.000 0.269 138 L C 0.918 177.756 176.870 -0.053 0.000 1.084 138 L CA -0.088 54.736 54.840 -0.027 0.000 0.802 138 L CB 1.050 43.056 42.059 -0.089 0.000 1.175 138 L HN 0.291 nan 8.230 nan 0.000 0.448 139 G N 1.371 110.194 108.800 0.039 0.000 2.632 139 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.224 139 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.224 139 G C -0.572 174.105 174.900 -0.372 0.000 1.341 139 G CA -0.477 44.614 45.100 -0.014 0.000 0.880 139 G HN 0.707 nan 8.290 nan 0.000 0.566 140 K N 0.673 120.613 120.400 -0.767 0.000 2.350 140 K HA 0.374 4.694 4.320 -0.000 0.000 0.279 140 K C 0.202 176.476 176.600 -0.544 0.000 1.027 140 K CA -0.120 55.495 56.287 -1.120 0.000 0.969 140 K CB 0.031 32.033 32.500 -0.829 0.000 0.954 140 K HN 0.593 nan 8.250 nan 0.000 0.474 141 H N 1.413 120.165 119.070 -0.530 0.000 2.737 141 H HA 0.145 4.701 4.556 -0.000 0.000 0.358 141 H C -0.649 174.553 175.328 -0.209 0.000 1.187 141 H CA -0.995 54.884 56.048 -0.281 0.000 1.221 141 H CB 1.672 31.309 29.762 -0.208 0.000 1.799 141 H HN 0.641 nan 8.280 nan 0.000 0.568 142 D N -0.101 120.300 120.400 0.002 0.000 2.358 142 D HA 0.036 4.676 4.640 -0.000 0.000 0.244 142 D C 0.855 177.164 176.300 0.014 0.000 1.163 142 D CA 0.026 54.021 54.000 -0.008 0.000 0.945 142 D CB 1.431 42.225 40.800 -0.009 0.000 1.152 142 D HN 0.456 nan 8.370 nan 0.000 0.451 143 T N 0.479 115.041 114.554 0.013 0.000 2.867 143 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 143 T C 1.543 176.252 174.700 0.015 0.000 1.057 143 T CA 0.889 62.999 62.100 0.018 0.000 1.136 143 T CB 0.063 68.945 68.868 0.024 0.000 0.874 143 T HN 0.436 nan 8.240 nan 0.000 0.466 144 E N 0.389 120.598 120.200 0.015 0.000 2.152 144 E HA -0.051 4.298 4.350 -0.000 0.000 0.192 144 E C 2.415 179.029 176.600 0.023 0.000 0.983 144 E CA 0.778 57.187 56.400 0.015 0.000 0.818 144 E CB -0.215 29.492 29.700 0.011 0.000 0.758 144 E HN 0.533 nan 8.360 nan 0.000 0.467 145 G N 1.406 110.230 108.800 0.039 0.000 2.403 145 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 145 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 145 G C 1.549 176.499 174.900 0.083 0.000 1.154 145 G CA 0.018 45.172 45.100 0.089 0.000 0.784 145 G HN 0.202 nan 8.290 nan 0.000 0.538 146 I N 1.218 121.790 120.570 0.003 0.000 2.439 146 I HA -0.025 4.145 4.170 -0.000 0.000 0.251 146 I C 1.809 177.883 176.117 -0.071 0.000 1.139 146 I CA 1.003 62.223 61.300 -0.133 0.000 1.438 146 I CB -0.338 37.578 38.000 -0.139 0.000 1.085 146 I HN 0.051 nan 8.210 nan 0.000 0.427 147 D N 0.934 121.320 120.400 -0.023 0.000 2.117 147 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 147 D C 1.717 178.015 176.300 -0.004 0.000 0.987 147 D CA 1.143 55.137 54.000 -0.010 0.000 0.829 147 D CB -0.150 40.652 40.800 0.002 0.000 0.961 147 D HN 0.294 nan 8.370 nan 0.000 0.460 148 D N -0.003 120.400 120.400 0.006 0.000 2.144 148 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 148 D C 2.130 178.440 176.300 0.017 0.000 0.984 148 D CA 0.341 54.351 54.000 0.016 0.000 0.834 148 D CB -0.211 40.607 40.800 0.030 0.000 0.955 148 D HN 0.158 nan 8.370 nan 0.000 0.465 149 L N 0.411 121.634 121.223 -0.001 0.000 2.044 149 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 149 L C 2.198 179.068 176.870 -0.001 0.000 1.075 149 L CA 1.248 56.085 54.840 -0.004 0.000 0.747 149 L CB -0.456 41.558 42.059 -0.075 0.000 0.903 149 L HN -0.042 nan 8.230 nan 0.000 0.435 150 L N -0.838 120.373 121.223 -0.020 0.000 2.141 150 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 150 L C 2.374 179.247 176.870 0.006 0.000 1.094 150 L CA 1.157 55.993 54.840 -0.007 0.000 0.763 150 L CB -0.445 41.603 42.059 -0.019 0.000 0.908 150 L HN 0.330 nan 8.230 nan 0.000 0.437 151 E N -0.135 120.069 120.200 0.006 0.000 2.216 151 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 151 E C 2.207 178.816 176.600 0.016 0.000 0.988 151 E CA 0.840 57.245 56.400 0.008 0.000 0.834 151 E CB -0.020 29.684 29.700 0.006 0.000 0.772 151 E HN 0.463 nan 8.360 nan 0.000 0.479 152 A N 0.284 123.121 122.820 0.028 0.000 2.119 152 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 152 A C 1.681 179.307 177.584 0.070 0.000 1.152 152 A CA 0.645 52.707 52.037 0.043 0.000 0.708 152 A CB 0.015 19.044 19.000 0.049 0.000 0.805 152 A HN 0.131 nan 8.150 nan 0.000 0.460 153 M N -0.146 119.495 119.600 0.068 0.000 2.655 153 M HA 0.195 4.675 4.480 -0.000 0.000 0.311 153 M C 0.468 176.817 176.300 0.083 0.000 1.229 153 M CA -0.246 55.115 55.300 0.101 0.000 0.972 153 M CB 0.090 32.739 32.600 0.083 0.000 1.366 153 M HN 0.268 nan 8.290 nan 0.000 0.500 154 R N 0.000 120.523 120.500 0.038 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 154 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535