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 2kce_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQYLELMQK VLDEGTQKND RTGTGTLSIF GHQMRFNLQD GFPLVTTKRC DATA SEQUENCE HLRSIIHELL WFLQGDTNIA YLHENNVTIW DEWADENGDL GPVYGKQWRA DATA SEQUENCE WPTPDGRHID QITTVLNQLK NDPDSRRIIV SAWNVGELDK MALAPCHAFF DATA SEQUENCE QFYVADGKLS CQLYQRSCDV FLGLPFNIAS YALLVHMMAQ QCDLEVGDFV DATA SEQUENCE WTGGDTHLYS NHMDQTHLQL SREPRPLPKL IIKRKPESIF DYRFEDFEIE DATA SEQUENCE GYDPHPGIKA PVAI 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 0.000 176.410 176.300 0.184 0.000 1.140 1 M CA 0.000 55.407 55.300 0.179 0.000 0.988 1 M CB 0.000 32.712 32.600 0.187 0.000 1.302 2 K N 2.046 122.521 120.400 0.125 0.000 2.107 2 K HA -0.536 nan 4.320 nan 0.000 0.211 2 K C 1.460 178.099 176.600 0.065 0.000 1.049 2 K CA 3.937 60.271 56.287 0.078 0.000 0.927 2 K CB -0.159 32.372 32.500 0.052 0.000 0.714 2 K HN 0.568 8.887 8.250 0.116 0.000 0.452 3 Q N -3.745 116.102 119.800 0.078 0.000 2.083 3 Q HA -0.213 nan 4.340 nan 0.000 0.198 3 Q C 2.305 178.363 176.000 0.097 0.000 0.969 3 Q CA 3.105 58.923 55.803 0.024 0.000 0.838 3 Q CB -0.604 28.029 28.738 -0.174 0.000 0.900 3 Q HN 0.358 8.677 8.270 0.108 0.016 0.436 4 Y N 1.124 121.457 120.300 0.055 0.000 2.163 4 Y HA -0.330 nan 4.550 nan 0.000 0.288 4 Y C 1.459 177.336 175.900 -0.037 0.000 1.136 4 Y CA 3.162 61.263 58.100 0.001 0.000 1.147 4 Y CB -0.082 38.384 38.460 0.010 0.000 0.987 4 Y HN -0.682 7.807 8.280 0.349 0.000 0.509 5 L N -2.866 118.299 121.223 -0.097 0.000 2.156 5 L HA -0.459 nan 4.340 nan 0.000 0.208 5 L C 2.180 178.959 176.870 -0.152 0.000 1.095 5 L CA 2.912 57.646 54.840 -0.177 0.000 0.770 5 L CB -0.503 41.538 42.059 -0.029 0.000 0.914 5 L HN -0.136 8.149 8.230 0.092 0.000 0.439 6 E N -0.388 119.762 120.200 -0.083 0.000 2.153 6 E HA -0.358 nan 4.350 nan 0.000 0.194 6 E C 2.653 179.185 176.600 -0.113 0.000 0.988 6 E CA 3.169 59.531 56.400 -0.064 0.000 0.811 6 E CB -0.175 29.517 29.700 -0.013 0.000 0.746 6 E HN -0.419 7.919 8.360 -0.038 0.000 0.466 7 L N 0.436 121.547 121.223 -0.186 0.000 2.017 7 L HA -0.305 nan 4.340 nan 0.000 0.208 7 L C 1.372 178.062 176.870 -0.300 0.000 1.073 7 L CA 3.224 57.874 54.840 -0.315 0.000 0.745 7 L CB -0.238 41.591 42.059 -0.383 0.000 0.894 7 L HN -0.391 7.661 8.230 -0.160 0.083 0.432 8 M N -1.835 117.551 119.600 -0.357 0.000 2.082 8 M HA -0.595 nan 4.480 nan 0.000 0.258 8 M C 2.255 178.452 176.300 -0.171 0.000 1.069 8 M CA 4.325 59.453 55.300 -0.286 0.000 1.102 8 M CB -0.419 31.982 32.600 -0.332 0.000 1.336 8 M HN -0.317 7.692 8.290 -0.468 0.000 0.404 9 Q N -1.476 118.242 119.800 -0.137 0.000 2.135 9 Q HA -0.325 nan 4.340 nan 0.000 0.204 9 Q C 1.933 177.900 176.000 -0.055 0.000 0.981 9 Q CA 3.073 58.833 55.803 -0.070 0.000 0.856 9 Q CB -0.598 28.112 28.738 -0.046 0.000 0.902 9 Q HN -0.225 7.950 8.270 -0.158 0.000 0.425 10 K N -0.036 120.317 120.400 -0.077 0.000 2.026 10 K HA -0.309 nan 4.320 nan 0.000 0.208 10 K C 2.141 178.712 176.600 -0.049 0.000 1.048 10 K CA 3.545 59.799 56.287 -0.055 0.000 0.929 10 K CB -0.065 32.389 32.500 -0.077 0.000 0.713 10 K HN -0.431 7.653 8.250 -0.109 0.100 0.439 11 V N 0.093 119.960 119.914 -0.077 0.000 2.343 11 V HA -0.396 nan 4.120 nan 0.000 0.247 11 V C 2.401 178.484 176.094 -0.019 0.000 1.051 11 V CA 4.232 66.506 62.300 -0.044 0.000 1.036 11 V CB -0.747 31.041 31.823 -0.058 0.000 0.654 11 V HN -0.125 7.992 8.190 -0.121 0.000 0.451 12 L N -1.903 119.305 121.223 -0.024 0.000 2.093 12 L HA -0.392 nan 4.340 nan 0.000 0.208 12 L C 1.920 178.803 176.870 0.022 0.000 1.085 12 L CA 3.133 57.979 54.840 0.010 0.000 0.755 12 L CB -0.563 41.510 42.059 0.023 0.000 0.904 12 L HN -0.124 8.076 8.230 -0.049 0.000 0.435 13 D N -1.328 119.079 120.400 0.011 0.000 2.162 13 D HA -0.091 nan 4.640 nan 0.000 0.203 13 D C 1.217 177.527 176.300 0.016 0.000 0.967 13 D CA 2.362 56.372 54.000 0.016 0.000 0.840 13 D CB 0.530 41.337 40.800 0.011 0.000 0.972 13 D HN -0.073 8.199 8.370 -0.002 0.096 0.482 14 E N -4.008 116.201 120.200 0.015 0.000 2.812 14 E HA 0.243 nan 4.350 nan 0.000 0.211 14 E C 0.436 177.051 176.600 0.024 0.000 0.986 14 E CA -0.724 55.688 56.400 0.021 0.000 1.119 14 E CB 0.548 30.263 29.700 0.026 0.000 1.046 14 E HN -0.009 8.356 8.360 0.008 0.000 0.474 15 G N 0.917 109.729 108.800 0.020 0.000 2.527 15 G HA2 0.005 nan 3.960 nan 0.000 0.248 15 G HA3 0.005 nan 3.960 nan 0.000 0.248 15 G C -0.568 174.344 174.900 0.019 0.000 1.231 15 G CA -0.072 45.042 45.100 0.023 0.000 0.838 15 G HN -0.412 7.887 8.290 0.016 0.000 0.570 16 T N 3.097 117.661 114.554 0.018 0.000 2.824 16 T HA 0.202 nan 4.350 nan 0.000 0.280 16 T C -0.169 174.529 174.700 -0.003 0.000 0.995 16 T CA -0.219 61.885 62.100 0.007 0.000 1.009 16 T CB 1.688 70.559 68.868 0.005 0.000 0.955 16 T HN 0.228 8.380 8.240 0.025 0.103 0.452 17 Q N 4.508 124.304 119.800 -0.007 0.000 2.289 17 Q HA 0.138 nan 4.340 nan 0.000 0.273 17 Q C -1.043 174.942 176.000 -0.026 0.000 1.029 17 Q CA 1.016 56.809 55.803 -0.016 0.000 0.896 17 Q CB 0.517 29.250 28.738 -0.009 0.000 1.182 17 Q HN 0.380 8.648 8.270 -0.003 0.000 0.385 18 K N 4.736 125.110 120.400 -0.044 0.000 2.469 18 K HA 0.260 nan 4.320 nan 0.000 0.254 18 K C -1.557 175.009 176.600 -0.056 0.000 0.939 18 K CA -1.421 54.834 56.287 -0.053 0.000 0.812 18 K CB 3.539 35.996 32.500 -0.071 0.000 1.301 18 K HN 0.687 8.905 8.250 -0.054 0.000 0.433 19 N N 2.458 121.134 118.700 -0.040 0.000 2.493 19 N HA 0.142 nan 4.740 nan 0.000 0.275 19 N C -1.103 174.387 175.510 -0.032 0.000 1.186 19 N CA -0.046 52.989 53.050 -0.024 0.000 0.978 19 N CB 1.199 39.681 38.487 -0.009 0.000 1.184 19 N HN 0.352 8.711 8.380 -0.035 0.000 0.487 20 D N -1.637 118.760 120.400 -0.006 0.000 2.596 20 D HA 0.042 nan 4.640 nan 0.000 0.262 20 D C 0.358 176.689 176.300 0.051 0.000 1.210 20 D CA -0.632 53.369 54.000 0.002 0.000 0.873 20 D CB 1.624 42.408 40.800 -0.027 0.000 1.408 20 D HN 0.011 8.391 8.370 0.016 0.000 0.441 21 R N 0.642 121.183 120.500 0.068 0.000 2.140 21 R HA -0.309 nan 4.340 nan 0.000 0.250 21 R C 0.763 177.124 176.300 0.103 0.000 1.150 21 R CA 2.855 59.009 56.100 0.089 0.000 0.966 21 R CB -0.142 30.224 30.300 0.110 0.000 0.869 21 R HN 0.572 8.875 8.270 0.055 0.000 0.445 22 T N -7.840 106.794 114.554 0.132 0.000 3.113 22 T HA 0.055 nan 4.350 nan 0.000 0.256 22 T C 1.353 176.104 174.700 0.086 0.000 1.131 22 T CA -0.256 61.914 62.100 0.117 0.000 1.074 22 T CB 0.202 69.147 68.868 0.128 0.000 0.944 22 T HN -0.531 7.998 8.240 0.164 -0.191 0.516 23 G N 2.088 110.938 108.800 0.083 0.000 2.168 23 G HA2 -0.324 nan 3.960 nan 0.000 0.263 23 G HA3 -0.324 nan 3.960 nan 0.000 0.263 23 G C 0.463 175.404 174.900 0.068 0.000 0.977 23 G CA 1.237 46.374 45.100 0.061 0.000 0.659 23 G HN 0.103 8.248 8.290 0.086 0.197 0.533 24 T N 0.127 114.747 114.554 0.111 0.000 2.937 24 T HA -0.025 nan 4.350 nan 0.000 0.260 24 T C -0.106 174.662 174.700 0.112 0.000 1.051 24 T CA 2.387 64.560 62.100 0.121 0.000 1.141 24 T CB 1.004 69.980 68.868 0.179 0.000 0.879 24 T HN -0.555 7.750 8.240 0.143 0.021 0.459 25 G N 1.294 110.151 108.800 0.095 0.000 2.785 25 G HA2 -0.329 nan 3.960 nan 0.000 0.686 25 G HA3 -0.329 nan 3.960 nan 0.000 0.686 25 G C -2.496 172.376 174.900 -0.047 0.000 1.155 25 G CA -0.250 44.858 45.100 0.015 0.000 0.760 25 G HN -0.296 8.415 8.290 0.118 -0.350 0.624 26 T N -2.520 111.948 114.554 -0.143 0.000 2.901 26 T HA 0.917 nan 4.350 nan 0.000 0.293 26 T C -1.892 172.744 174.700 -0.107 0.000 1.084 26 T CA -2.255 59.705 62.100 -0.234 0.000 1.008 26 T CB 3.695 72.291 68.868 -0.452 0.000 1.170 26 T HN 0.579 8.752 8.240 -0.112 0.000 0.509 27 L N 0.908 122.091 121.223 -0.066 0.000 2.272 27 L HA 0.790 nan 4.340 nan 0.000 0.289 27 L C -2.439 174.435 176.870 0.007 0.000 1.032 27 L CA -1.387 53.442 54.840 -0.019 0.000 0.810 27 L CB 2.464 44.523 42.059 -0.000 0.000 1.205 27 L HN 0.684 8.869 8.230 -0.074 0.000 0.422 28 S N 5.995 121.706 115.700 0.019 0.000 2.526 28 S HA 0.885 nan 4.470 nan 0.000 0.293 28 S C -1.629 173.019 174.600 0.079 0.000 1.092 28 S CA -2.042 56.198 58.200 0.067 0.000 0.980 28 S CB 1.828 65.054 63.200 0.043 0.000 1.048 28 S HN 0.808 9.009 8.310 0.006 0.112 0.483 29 I N -0.262 120.375 120.570 0.112 0.000 3.023 29 I HA 0.765 nan 4.170 nan 0.000 0.312 29 I C -2.303 173.955 176.117 0.234 0.000 1.056 29 I CA -1.984 59.396 61.300 0.134 0.000 1.033 29 I CB 3.581 41.635 38.000 0.089 0.000 1.233 29 I HN 0.646 8.928 8.210 0.121 0.000 0.462 30 F N 2.902 122.878 119.950 0.044 0.000 2.536 30 F HA 0.385 nan 4.527 nan 0.000 0.322 30 F C -0.749 175.076 175.800 0.042 0.000 1.144 30 F CA -1.361 56.663 58.000 0.039 0.000 0.924 30 F CB 1.840 40.856 39.000 0.027 0.000 1.181 30 F HN -0.009 8.449 8.300 0.262 0.000 0.438 31 G N 9.539 118.074 108.800 -0.441 0.000 3.391 31 G HA2 -0.257 nan 3.960 nan 0.000 0.683 31 G HA3 -0.257 nan 3.960 nan 0.000 0.683 31 G C -2.676 172.184 174.900 -0.067 0.000 1.071 31 G CA 0.052 44.936 45.100 -0.359 0.000 0.904 31 G HN 0.214 8.231 8.290 -0.455 0.000 0.452 32 H N 2.257 121.213 119.070 -0.189 0.000 3.064 32 H HA 0.265 nan 4.556 nan 0.000 0.352 32 H C -3.149 172.128 175.328 -0.086 0.000 1.260 32 H CA -0.382 55.630 56.048 -0.059 0.000 1.160 32 H CB 3.719 33.536 29.762 0.091 0.000 1.879 32 H HN -0.323 7.841 8.280 -0.194 0.000 0.544 33 Q N 3.667 123.130 119.800 -0.562 0.000 2.309 33 Q HA 0.691 nan 4.340 nan 0.000 0.273 33 Q C -1.973 173.847 176.000 -0.300 0.000 1.040 33 Q CA -1.105 54.521 55.803 -0.295 0.000 0.834 33 Q CB 3.402 31.979 28.738 -0.268 0.000 1.345 33 Q HN 0.255 7.936 8.270 -0.981 0.000 0.414 34 M N 1.589 121.150 119.600 -0.065 0.000 2.593 34 M HA 0.538 nan 4.480 nan 0.000 0.290 34 M C -2.965 173.177 176.300 -0.264 0.000 1.244 34 M CA -0.777 54.425 55.300 -0.163 0.000 0.857 34 M CB 3.990 36.535 32.600 -0.093 0.000 1.738 34 M HN 0.765 9.086 8.290 0.051 0.000 0.461 35 R N 0.093 120.350 120.500 -0.405 0.000 2.621 35 R HA 0.731 nan 4.340 nan 0.000 0.292 35 R C -1.308 174.722 176.300 -0.448 0.000 0.969 35 R CA -0.781 55.137 56.100 -0.303 0.000 0.887 35 R CB 3.592 33.783 30.300 -0.181 0.000 1.180 35 R HN 0.220 8.231 8.270 -0.430 0.000 0.450 36 F N 4.252 124.222 119.950 0.034 0.000 2.477 36 F HA 0.185 nan 4.527 nan 0.000 0.335 36 F C -1.603 174.241 175.800 0.073 0.000 1.130 36 F CA -1.326 56.716 58.000 0.070 0.000 0.948 36 F CB 2.450 41.525 39.000 0.124 0.000 1.154 36 F HN 0.882 9.306 8.300 0.208 0.000 0.439 37 N N 4.245 123.058 118.700 0.187 0.000 2.406 37 N HA 0.196 nan 4.740 nan 0.000 0.251 37 N C 1.040 176.644 175.510 0.158 0.000 1.069 37 N CA -0.706 52.428 53.050 0.140 0.000 0.947 37 N CB 0.156 38.697 38.487 0.089 0.000 1.111 37 N HN 0.617 9.091 8.380 0.157 0.000 0.497 38 L N 5.158 126.470 121.223 0.149 0.000 2.456 38 L HA -0.266 nan 4.340 nan 0.000 0.224 38 L C 1.681 178.634 176.870 0.139 0.000 1.148 38 L CA 2.337 57.260 54.840 0.138 0.000 0.825 38 L CB -0.471 41.626 42.059 0.063 0.000 0.937 38 L HN 0.832 9.148 8.230 0.143 0.000 0.450 39 Q N -1.619 118.246 119.800 0.107 0.000 2.311 39 Q HA -0.194 nan 4.340 nan 0.000 0.203 39 Q C 1.373 177.437 176.000 0.107 0.000 0.954 39 Q CA 2.284 58.148 55.803 0.102 0.000 0.885 39 Q CB -0.280 28.504 28.738 0.076 0.000 0.963 39 Q HN -0.005 8.569 8.270 0.096 -0.246 0.471 40 D N -2.305 118.160 120.400 0.109 0.000 2.269 40 D HA 0.000 nan 4.640 nan 0.000 0.208 40 D C -0.412 175.955 176.300 0.113 0.000 0.963 40 D CA 1.414 55.475 54.000 0.101 0.000 0.864 40 D CB 1.197 42.056 40.800 0.098 0.000 0.936 40 D HN -0.131 8.169 8.370 0.114 0.138 0.505 41 G N -4.383 104.502 108.800 0.141 0.000 2.353 41 G HA2 -0.148 nan 3.960 nan 0.000 0.308 41 G HA3 -0.148 nan 3.960 nan 0.000 0.308 41 G C -2.548 172.460 174.900 0.179 0.000 1.418 41 G CA -0.321 44.871 45.100 0.152 0.000 0.966 41 G HN -1.053 7.311 8.290 0.156 0.020 0.638 42 F N 1.425 121.380 119.950 0.009 0.000 2.420 42 F HA 0.344 nan 4.527 nan 0.000 0.352 42 F C -1.320 174.423 175.800 -0.094 0.000 1.108 42 F CA -2.753 55.220 58.000 -0.045 0.000 1.162 42 F CB 1.638 40.548 39.000 -0.149 0.000 1.118 42 F HN 0.305 8.756 8.300 0.251 0.000 0.510 43 P HA -0.002 nan 4.420 nan 0.000 0.230 43 P C -2.144 174.795 177.300 -0.602 0.000 1.791 43 P CA -0.357 62.400 63.100 -0.572 0.000 1.020 43 P CB -1.498 29.770 31.700 -0.720 0.000 1.977 44 L N 1.884 122.887 121.223 -0.367 0.000 2.272 44 L HA 0.141 nan 4.340 nan 0.000 0.289 44 L C -0.937 175.828 176.870 -0.175 0.000 1.032 44 L CA -1.247 53.402 54.840 -0.318 0.000 0.810 44 L CB 1.847 43.705 42.059 -0.334 0.000 1.205 44 L HN -0.384 7.674 8.230 -0.217 0.042 0.422 45 V N 7.328 127.119 119.914 -0.204 0.000 2.539 45 V HA -0.191 nan 4.120 nan 0.000 0.300 45 V C 0.692 176.858 176.094 0.120 0.000 1.019 45 V CA 1.484 63.713 62.300 -0.119 0.000 1.160 45 V CB -0.419 31.214 31.823 -0.317 0.000 0.901 45 V HN 0.576 8.584 8.190 -0.304 0.000 0.481 46 T N 4.436 119.087 114.554 0.162 0.000 3.044 46 T HA 0.002 nan 4.350 nan 0.000 0.250 46 T C 1.086 175.900 174.700 0.191 0.000 1.081 46 T CA 2.378 64.592 62.100 0.192 0.000 1.040 46 T CB -0.135 68.831 68.868 0.164 0.000 0.962 46 T HN 0.518 8.836 8.240 0.129 0.000 0.506 47 T N -2.442 112.215 114.554 0.172 0.000 3.118 47 T HA -0.102 nan 4.350 nan 0.000 0.260 47 T C -0.975 173.781 174.700 0.093 0.000 1.139 47 T CA 1.507 63.693 62.100 0.142 0.000 1.085 47 T CB -1.037 67.863 68.868 0.053 0.000 0.934 47 T HN 0.169 8.483 8.240 0.124 0.000 0.518 48 K N -1.759 118.685 120.400 0.074 0.000 2.536 48 K HA 0.291 nan 4.320 nan 0.000 0.269 48 K C -2.287 174.333 176.600 0.035 0.000 0.965 48 K CA -2.029 54.287 56.287 0.048 0.000 0.860 48 K CB 2.613 35.112 32.500 -0.001 0.000 1.423 48 K HN -0.983 7.269 8.250 0.064 0.037 0.438 49 R N 1.279 121.786 120.500 0.012 0.000 2.316 49 R HA 0.047 nan 4.340 nan 0.000 0.314 49 R C -0.307 175.995 176.300 0.005 0.000 1.069 49 R CA 0.358 56.469 56.100 0.018 0.000 0.959 49 R CB 0.158 30.453 30.300 -0.007 0.000 0.987 49 R HN 0.060 8.323 8.270 0.014 0.016 0.446 50 C N 6.555 125.926 119.300 0.119 0.000 2.365 50 C HA 0.338 nan 4.460 nan 0.000 0.349 50 C C -0.031 174.967 174.990 0.012 0.000 1.191 50 C CA -1.057 57.958 59.018 -0.004 0.000 2.114 50 C CB 1.765 29.474 27.740 -0.052 0.000 2.367 50 C HN 0.188 8.636 8.230 0.363 0.000 0.530 51 H N 2.799 121.906 119.070 0.062 0.000 2.872 51 H HA 0.101 nan 4.556 nan 0.000 0.273 51 H C 0.490 175.737 175.328 -0.135 0.000 1.205 51 H CA -1.289 54.774 56.048 0.024 0.000 1.342 51 H CB -0.253 29.576 29.762 0.110 0.000 1.469 51 H HN 0.317 8.609 8.280 0.021 0.000 0.487 52 L N 4.637 125.851 121.223 -0.016 0.000 2.079 52 L HA -0.392 nan 4.340 nan 0.000 0.210 52 L C 1.167 178.024 176.870 -0.021 0.000 1.081 52 L CA 3.178 57.937 54.840 -0.136 0.000 0.752 52 L CB 0.047 42.014 42.059 -0.153 0.000 0.896 52 L HN 0.141 8.407 8.230 0.061 0.000 0.433 53 R N -1.810 118.775 120.500 0.141 0.000 2.103 53 R HA -0.430 nan 4.340 nan 0.000 0.242 53 R C 2.090 178.462 176.300 0.120 0.000 1.142 53 R CA 3.364 59.605 56.100 0.236 0.000 0.960 53 R CB -0.698 29.658 30.300 0.092 0.000 0.858 53 R HN 0.228 8.574 8.270 0.142 0.009 0.439 54 S N -1.039 114.706 115.700 0.075 0.000 2.406 54 S HA -0.214 nan 4.470 nan 0.000 0.228 54 S C 2.010 176.619 174.600 0.016 0.000 1.020 54 S CA 2.974 61.239 58.200 0.108 0.000 0.965 54 S CB -0.238 63.127 63.200 0.274 0.000 0.798 54 S HN -0.533 7.828 8.310 0.084 0.000 0.488 55 I N 2.604 123.042 120.570 -0.221 0.000 2.252 55 I HA -0.450 nan 4.170 nan 0.000 0.245 55 I C 1.377 177.388 176.117 -0.177 0.000 1.102 55 I CA 3.788 64.902 61.300 -0.309 0.000 1.385 55 I CB -0.070 37.620 38.000 -0.517 0.000 1.064 55 I HN -0.856 7.075 8.210 -0.263 0.121 0.414 56 I N -0.214 120.263 120.570 -0.155 0.000 2.202 56 I HA -0.643 nan 4.170 nan 0.000 0.242 56 I C 1.856 177.931 176.117 -0.070 0.000 1.091 56 I CA 4.615 65.804 61.300 -0.186 0.000 1.368 56 I CB -0.334 37.565 38.000 -0.169 0.000 1.058 56 I HN -0.030 8.109 8.210 -0.119 0.000 0.410 57 H N -0.881 118.264 119.070 0.125 0.000 2.353 57 H HA -0.337 nan 4.556 nan 0.000 0.300 57 H C 2.539 177.971 175.328 0.174 0.000 1.090 57 H CA 3.827 59.985 56.048 0.183 0.000 1.327 57 H CB -0.286 29.487 29.762 0.018 0.000 1.383 57 H HN -0.481 7.793 8.280 -0.010 0.000 0.508 58 E N -0.098 120.173 120.200 0.119 0.000 2.077 58 E HA -0.330 nan 4.350 nan 0.000 0.193 58 E C 2.231 178.652 176.600 -0.298 0.000 0.989 58 E CA 2.869 59.237 56.400 -0.053 0.000 0.800 58 E CB 0.003 29.667 29.700 -0.060 0.000 0.746 58 E HN -0.536 7.880 8.360 0.093 0.000 0.452 59 L N 0.377 121.482 121.223 -0.197 0.000 2.056 59 L HA -0.262 nan 4.340 nan 0.000 0.207 59 L C 2.002 178.913 176.870 0.069 0.000 1.078 59 L CA 3.157 57.937 54.840 -0.100 0.000 0.749 59 L CB -0.291 41.729 42.059 -0.065 0.000 0.901 59 L HN -0.467 7.690 8.230 -0.122 0.000 0.433 60 L N -1.823 119.472 121.223 0.119 0.000 2.083 60 L HA -0.327 nan 4.340 nan 0.000 0.209 60 L C 2.064 179.005 176.870 0.118 0.000 1.083 60 L CA 2.888 57.837 54.840 0.182 0.000 0.752 60 L CB -1.311 40.903 42.059 0.258 0.000 0.899 60 L HN 0.018 8.309 8.230 0.100 0.000 0.433 61 W N 0.481 121.685 121.300 -0.159 0.000 2.354 61 W HA -0.426 nan 4.660 nan 0.000 0.315 61 W C 1.792 178.268 176.519 -0.072 0.000 1.206 61 W CA 4.340 61.534 57.345 -0.251 0.000 1.290 61 W CB -0.231 29.158 29.460 -0.119 0.000 1.152 61 W HN -0.118 8.233 8.180 0.286 0.000 0.489 62 F N -2.427 117.484 119.950 -0.065 0.000 2.091 62 F HA -0.428 nan 4.527 nan 0.000 0.299 62 F C 3.059 178.788 175.800 -0.118 0.000 1.103 62 F CA 2.529 60.302 58.000 -0.379 0.000 1.228 62 F CB -0.842 37.796 39.000 -0.603 0.000 0.984 62 F HN -0.111 8.137 8.300 -0.086 0.000 0.477 63 L N -2.050 119.383 121.223 0.351 0.000 2.201 63 L HA -0.376 nan 4.340 nan 0.000 0.212 63 L C 2.054 179.132 176.870 0.347 0.000 1.105 63 L CA 2.770 57.905 54.840 0.491 0.000 0.775 63 L CB -0.655 41.705 42.059 0.501 0.000 0.913 63 L HN -0.108 8.316 8.230 0.324 0.000 0.440 64 Q N -3.421 116.461 119.800 0.138 0.000 2.435 64 Q HA -0.122 nan 4.340 nan 0.000 0.207 64 Q C 1.382 177.335 176.000 -0.077 0.000 0.956 64 Q CA 0.533 56.340 55.803 0.006 0.000 0.917 64 Q CB -0.180 28.518 28.738 -0.067 0.000 0.997 64 Q HN -0.261 7.982 8.270 0.104 0.089 0.497 65 G N -0.749 108.000 108.800 -0.084 0.000 2.132 65 G HA2 -0.391 nan 3.960 nan 0.000 0.234 65 G HA3 -0.391 nan 3.960 nan 0.000 0.234 65 G C -0.792 173.969 174.900 -0.233 0.000 0.989 65 G CA 0.168 45.192 45.100 -0.126 0.000 0.676 65 G HN -0.432 7.654 8.290 -0.037 0.182 0.522 66 D N 0.527 120.706 120.400 -0.369 0.000 2.255 66 D HA 0.153 nan 4.640 nan 0.000 0.249 66 D C -0.599 175.257 176.300 -0.740 0.000 1.078 66 D CA -0.716 53.030 54.000 -0.424 0.000 0.896 66 D CB 2.230 42.847 40.800 -0.305 0.000 1.194 66 D HN -0.614 7.495 8.370 -0.395 0.024 0.429 67 T N -3.845 110.484 114.554 -0.376 0.000 3.209 67 T HA 0.156 nan 4.350 nan 0.000 0.295 67 T C -0.921 173.829 174.700 0.085 0.000 0.977 67 T CA -1.598 60.322 62.100 -0.301 0.000 0.922 67 T CB -0.034 68.688 68.868 -0.243 0.000 1.152 67 T HN 0.153 8.271 8.240 -0.203 0.000 0.527 68 N N 1.370 120.220 118.700 0.250 0.000 2.362 68 N HA 0.573 nan 4.740 nan 0.000 0.298 68 N C 0.178 175.933 175.510 0.409 0.000 1.048 68 N CA -1.592 51.615 53.050 0.262 0.000 0.858 68 N CB 3.308 41.887 38.487 0.153 0.000 1.218 68 N HN -0.423 8.400 8.380 0.257 -0.290 0.488 69 I N -0.549 120.130 120.570 0.181 0.000 3.291 69 I HA 0.049 nan 4.170 nan 0.000 0.279 69 I C 0.500 176.503 176.117 -0.189 0.000 1.294 69 I CA 1.320 62.575 61.300 -0.075 0.000 1.428 69 I CB -0.771 37.080 38.000 -0.248 0.000 1.070 69 I HN 0.610 8.896 8.210 0.128 0.000 0.478 70 A N 1.727 124.536 122.820 -0.020 0.000 1.927 70 A HA -0.429 nan 4.320 nan 0.000 0.220 70 A C 1.046 178.658 177.584 0.045 0.000 1.185 70 A CA 3.411 55.466 52.037 0.030 0.000 0.639 70 A CB -1.409 17.646 19.000 0.092 0.000 0.820 70 A HN 0.417 8.922 8.150 0.058 -0.320 0.451 71 Y N -1.686 118.615 120.300 0.002 0.000 2.128 71 Y HA -0.423 nan 4.550 nan 0.000 0.284 71 Y C 1.543 177.354 175.900 -0.148 0.000 1.154 71 Y CA 3.580 61.672 58.100 -0.014 0.000 1.149 71 Y CB -0.196 38.340 38.460 0.128 0.000 0.976 71 Y HN -0.357 8.096 8.280 0.288 0.000 0.505 72 L N -3.185 117.830 121.223 -0.346 0.000 2.083 72 L HA -0.549 nan 4.340 nan 0.000 0.209 72 L C 2.254 178.969 176.870 -0.259 0.000 1.083 72 L CA 2.959 57.526 54.840 -0.454 0.000 0.752 72 L CB -0.698 41.064 42.059 -0.496 0.000 0.899 72 L HN -0.684 7.326 8.230 -0.226 0.084 0.433 73 H N -0.033 118.892 119.070 -0.242 0.000 2.357 73 H HA -0.355 nan 4.556 nan 0.000 0.301 73 H C 3.056 178.246 175.328 -0.230 0.000 1.082 73 H CA 3.248 59.185 56.048 -0.185 0.000 1.342 73 H CB 0.143 29.846 29.762 -0.099 0.000 1.389 73 H HN 0.249 8.324 8.280 -0.154 0.112 0.511 74 E N 0.110 120.231 120.200 -0.132 0.000 2.219 74 E HA -0.323 nan 4.350 nan 0.000 0.198 74 E C 1.119 177.530 176.600 -0.315 0.000 0.998 74 E CA 2.722 59.005 56.400 -0.195 0.000 0.818 74 E CB -0.209 29.374 29.700 -0.194 0.000 0.741 74 E HN 0.260 8.548 8.360 -0.120 0.000 0.477 75 N N -3.653 114.755 118.700 -0.488 0.000 2.273 75 N HA 0.214 nan 4.740 nan 0.000 0.231 75 N C -1.574 173.669 175.510 -0.445 0.000 1.134 75 N CA -0.360 52.317 53.050 -0.621 0.000 0.856 75 N CB 0.420 38.171 38.487 -1.226 0.000 1.068 75 N HN -0.764 7.161 8.380 -0.526 0.139 0.510 76 N N -3.590 114.943 118.700 -0.280 0.000 2.740 76 N HA -0.393 nan 4.740 nan 0.000 0.248 76 N C -1.354 174.070 175.510 -0.144 0.000 1.062 76 N CA 1.356 54.292 53.050 -0.190 0.000 0.704 76 N CB -1.737 36.641 38.487 -0.181 0.000 0.968 76 N HN -0.137 7.916 8.380 -0.251 0.176 0.547 77 V N -1.054 118.789 119.914 -0.118 0.000 2.444 77 V HA 0.205 nan 4.120 nan 0.000 0.294 77 V C -0.273 175.847 176.094 0.043 0.000 1.022 77 V CA -0.743 61.527 62.300 -0.051 0.000 0.850 77 V CB 1.305 33.072 31.823 -0.093 0.000 0.992 77 V HN 0.086 8.102 8.190 -0.128 0.096 0.426 78 T N 0.729 115.322 114.554 0.065 0.000 3.132 78 T HA 0.331 nan 4.350 nan 0.000 0.274 78 T C 1.438 176.196 174.700 0.097 0.000 1.011 78 T CA 0.469 62.642 62.100 0.120 0.000 0.899 78 T CB -0.066 68.846 68.868 0.073 0.000 1.089 78 T HN 0.322 8.587 8.240 0.042 0.000 0.543 79 I N -4.823 115.780 120.570 0.056 0.000 2.567 79 I HA -0.186 nan 4.170 nan 0.000 0.257 79 I C 0.051 176.149 176.117 -0.032 0.000 1.184 79 I CA 2.374 63.651 61.300 -0.037 0.000 1.451 79 I CB -0.268 37.651 38.000 -0.135 0.000 1.089 79 I HN -0.274 7.910 8.210 0.057 0.060 0.441 80 W N -2.501 118.915 121.300 0.193 0.000 3.239 80 W HA 0.204 nan 4.660 nan 0.000 0.348 80 W C 0.323 177.050 176.519 0.346 0.000 1.183 80 W CA -0.647 56.919 57.345 0.369 0.000 1.819 80 W CB 0.827 30.409 29.460 0.203 0.000 1.091 80 W HN -0.608 7.695 8.180 0.260 0.033 0.629 81 D N 1.078 121.670 120.400 0.321 0.000 2.123 81 D HA -0.281 nan 4.640 nan 0.000 0.196 81 D C 2.348 178.666 176.300 0.030 0.000 0.992 81 D CA 3.574 57.677 54.000 0.171 0.000 0.833 81 D CB -0.620 40.255 40.800 0.124 0.000 0.954 81 D HN -0.561 7.897 8.370 0.248 0.061 0.455 82 E N -1.210 118.827 120.200 -0.273 0.000 2.333 82 E HA -0.234 nan 4.350 nan 0.000 0.198 82 E C 1.123 177.297 176.600 -0.709 0.000 1.007 82 E CA 2.101 58.082 56.400 -0.698 0.000 0.845 82 E CB -0.837 28.030 29.700 -1.389 0.000 0.766 82 E HN 0.301 8.498 8.360 -0.271 0.000 0.507 83 W N -4.275 117.145 121.300 0.200 0.000 3.103 83 W HA 0.133 nan 4.660 nan 0.000 0.325 83 W C -0.291 176.339 176.519 0.185 0.000 1.170 83 W CA -0.442 57.035 57.345 0.220 0.000 1.712 83 W CB 0.622 30.298 29.460 0.359 0.000 1.068 83 W HN -0.722 7.611 8.180 0.339 0.051 0.592 84 A N 0.073 123.069 122.820 0.292 0.000 2.371 84 A HA -0.011 nan 4.320 nan 0.000 0.257 84 A C -0.368 177.288 177.584 0.121 0.000 1.089 84 A CA -0.185 51.975 52.037 0.205 0.000 0.794 84 A CB 0.771 19.872 19.000 0.169 0.000 1.029 84 A HN -0.656 7.479 8.150 0.242 0.160 0.488 85 D N 3.512 123.971 120.400 0.099 0.000 2.425 85 D HA 0.011 nan 4.640 nan 0.000 0.274 85 D C 1.171 177.504 176.300 0.055 0.000 1.242 85 D CA -0.883 53.157 54.000 0.067 0.000 1.060 85 D CB 0.184 41.017 40.800 0.055 0.000 1.112 85 D HN 0.250 8.573 8.370 0.105 0.110 0.561 86 E N -2.435 117.790 120.200 0.042 0.000 2.268 86 E HA -0.194 nan 4.350 nan 0.000 0.195 86 E C 0.930 177.554 176.600 0.040 0.000 0.995 86 E CA 2.702 59.123 56.400 0.036 0.000 0.836 86 E CB -0.294 29.422 29.700 0.026 0.000 0.763 86 E HN 0.468 8.851 8.360 0.038 0.000 0.491 87 N N -3.320 115.405 118.700 0.042 0.000 2.336 87 N HA 0.097 nan 4.740 nan 0.000 0.189 87 N C 0.033 175.574 175.510 0.052 0.000 1.113 87 N CA -0.122 52.953 53.050 0.042 0.000 0.858 87 N CB 0.454 38.962 38.487 0.035 0.000 0.970 87 N HN -0.501 8.085 8.380 0.041 -0.182 0.471 88 G N -1.520 107.315 108.800 0.059 0.000 2.176 88 G HA2 -0.385 nan 3.960 nan 0.000 0.253 88 G HA3 -0.385 nan 3.960 nan 0.000 0.253 88 G C -1.329 173.622 174.900 0.083 0.000 0.979 88 G CA 0.005 45.140 45.100 0.058 0.000 0.641 88 G HN 0.162 8.308 8.290 0.060 0.180 0.530 89 D N 1.210 121.656 120.400 0.077 0.000 2.302 89 D HA 0.409 nan 4.640 nan 0.000 0.248 89 D C -0.232 176.121 176.300 0.088 0.000 1.094 89 D CA 1.041 55.085 54.000 0.074 0.000 0.897 89 D CB 0.850 41.675 40.800 0.042 0.000 1.200 89 D HN -0.485 8.095 8.370 0.064 -0.172 0.429 90 L N 0.894 122.162 121.223 0.074 0.000 2.693 90 L HA 0.168 nan 4.340 nan 0.000 0.235 90 L C -0.630 176.229 176.870 -0.019 0.000 1.127 90 L CA -0.460 54.415 54.840 0.059 0.000 0.914 90 L CB 0.904 42.982 42.059 0.032 0.000 1.193 90 L HN 0.126 8.396 8.230 0.067 0.000 0.502 91 G N -1.612 107.165 108.800 -0.039 0.000 2.725 91 G HA2 -0.329 nan 3.960 nan 0.000 0.220 91 G HA3 -0.329 nan 3.960 nan 0.000 0.220 91 G C -2.404 172.413 174.900 -0.137 0.000 1.357 91 G CA -0.523 44.531 45.100 -0.076 0.000 0.866 91 G HN -0.365 7.913 8.290 -0.019 0.000 0.548 92 P HA 0.131 nan 4.420 nan 0.000 0.225 92 P C -0.753 176.383 177.300 -0.273 0.000 1.768 92 P CA -0.607 62.373 63.100 -0.201 0.000 0.943 92 P CB -1.557 30.033 31.700 -0.184 0.000 1.936 93 V N -7.730 111.991 119.914 -0.321 0.000 3.815 93 V HA -0.052 nan 4.120 nan 0.000 0.269 93 V C 0.833 176.637 176.094 -0.483 0.000 0.928 93 V CA -1.739 60.273 62.300 -0.480 0.000 0.912 93 V CB 0.496 32.018 31.823 -0.502 0.000 1.227 93 V HN -0.368 7.578 8.190 -0.280 0.076 0.404 94 Y N 0.480 120.492 120.300 -0.480 0.000 2.003 94 Y HA -0.581 nan 4.550 nan 0.000 0.261 94 Y C 1.833 177.223 175.900 -0.851 0.000 1.211 94 Y CA 3.977 61.609 58.100 -0.779 0.000 1.098 94 Y CB -0.958 36.669 38.460 -1.389 0.000 0.925 94 Y HN 0.230 7.784 8.280 -1.211 0.000 0.498 95 G N -3.370 105.098 108.800 -0.553 0.000 2.440 95 G HA2 -0.497 nan 3.960 nan 0.000 0.218 95 G HA3 -0.497 nan 3.960 nan 0.000 0.218 95 G C 0.992 175.786 174.900 -0.176 0.000 1.154 95 G CA 1.855 46.721 45.100 -0.390 0.000 0.767 95 G HN 0.462 8.448 8.290 -0.508 0.000 0.552 96 K N 1.467 121.752 120.400 -0.190 0.000 2.057 96 K HA -0.252 nan 4.320 nan 0.000 0.206 96 K C 2.387 179.007 176.600 0.033 0.000 1.050 96 K CA 2.460 58.695 56.287 -0.087 0.000 0.935 96 K CB -0.388 32.032 32.500 -0.133 0.000 0.715 96 K HN -0.623 7.452 8.250 -0.275 0.011 0.439 97 Q N -1.347 118.481 119.800 0.047 0.000 2.123 97 Q HA -0.238 nan 4.340 nan 0.000 0.199 97 Q C 2.893 179.181 176.000 0.480 0.000 0.966 97 Q CA 2.403 58.350 55.803 0.240 0.000 0.845 97 Q CB -0.429 28.442 28.738 0.222 0.000 0.907 97 Q HN -0.658 7.569 8.270 -0.071 0.000 0.439 98 W N -1.053 120.343 121.300 0.160 0.000 2.358 98 W HA -0.239 nan 4.660 nan 0.000 0.303 98 W C 2.278 178.894 176.519 0.161 0.000 1.208 98 W CA 2.147 59.603 57.345 0.184 0.000 1.274 98 W CB -0.456 29.134 29.460 0.216 0.000 1.138 98 W HN 0.375 8.805 8.180 0.417 0.000 0.515 99 R N -5.111 115.601 120.500 0.353 0.000 2.282 99 R HA 0.103 nan 4.340 nan 0.000 0.195 99 R C 0.194 176.586 176.300 0.153 0.000 0.909 99 R CA -0.393 55.829 56.100 0.204 0.000 1.039 99 R CB 0.770 31.126 30.300 0.094 0.000 1.015 99 R HN -0.469 7.985 8.270 0.307 0.000 0.513 100 A N -1.400 121.537 122.820 0.194 0.000 3.464 100 A HA 0.161 nan 4.320 nan 0.000 0.243 100 A C -1.793 175.990 177.584 0.333 0.000 1.100 100 A CA -0.390 51.785 52.037 0.229 0.000 0.957 100 A CB 0.521 19.577 19.000 0.092 0.000 1.340 100 A HN 0.186 8.376 8.150 0.220 0.092 0.645 101 W N 4.054 125.425 121.300 0.119 0.000 2.397 101 W HA 0.125 nan 4.660 nan 0.000 0.327 101 W C -2.588 173.924 176.519 -0.012 0.000 1.421 101 W CA -0.566 56.814 57.345 0.059 0.000 1.288 101 W CB 0.685 30.168 29.460 0.038 0.000 1.312 101 W HN 0.103 8.539 8.180 0.426 0.000 0.559 102 P HA 0.301 nan 4.420 nan 0.000 0.286 102 P C -1.286 175.982 177.300 -0.053 0.000 1.269 102 P CA -0.852 62.077 63.100 -0.284 0.000 0.787 102 P CB 0.687 32.202 31.700 -0.309 0.000 0.920 103 T N -0.430 114.102 114.554 -0.036 0.000 2.902 103 T HA 0.453 nan 4.350 nan 0.000 0.280 103 T C 0.929 175.626 174.700 -0.006 0.000 0.992 103 T CA -2.672 59.470 62.100 0.070 0.000 1.015 103 T CB 0.362 69.257 68.868 0.045 0.000 1.044 103 T HN 0.248 8.359 8.240 -0.215 0.000 0.520 104 P HA 0.090 nan 4.420 nan 0.000 0.237 104 P C -1.155 176.141 177.300 -0.006 0.000 1.178 104 P CA 1.453 64.553 63.100 0.001 0.000 0.766 104 P CB -0.184 31.527 31.700 0.019 0.000 0.876 105 D N -2.273 118.124 120.400 -0.005 0.000 2.559 105 D HA 0.083 nan 4.640 nan 0.000 0.234 105 D C 0.728 177.024 176.300 -0.007 0.000 1.226 105 D CA -1.341 52.657 54.000 -0.003 0.000 0.830 105 D CB -1.400 39.402 40.800 0.005 0.000 1.028 105 D HN -0.705 7.611 8.370 -0.002 0.052 0.492 106 G N -0.032 108.752 108.800 -0.027 0.000 2.159 106 G HA2 -0.446 nan 3.960 nan 0.000 0.256 106 G HA3 -0.446 nan 3.960 nan 0.000 0.256 106 G C -0.273 174.617 174.900 -0.017 0.000 0.977 106 G CA 0.483 45.572 45.100 -0.017 0.000 0.652 106 G HN -0.464 7.727 8.290 -0.041 0.075 0.531 107 R N -1.481 118.988 120.500 -0.051 0.000 2.608 107 R HA 0.279 nan 4.340 nan 0.000 0.255 107 R C -1.524 174.680 176.300 -0.161 0.000 1.086 107 R CA -1.312 54.784 56.100 -0.007 0.000 1.125 107 R CB 2.007 32.319 30.300 0.021 0.000 1.193 107 R HN -0.098 8.097 8.270 -0.048 0.045 0.553 108 H N -1.271 117.841 119.070 0.070 0.000 2.667 108 H HA 0.515 nan 4.556 nan 0.000 0.353 108 H C -1.064 174.322 175.328 0.098 0.000 1.072 108 H CA -0.609 55.498 56.048 0.098 0.000 1.214 108 H CB 2.689 32.489 29.762 0.063 0.000 1.600 108 H HN 0.140 8.531 8.280 0.184 0.000 0.527 109 I N 3.308 124.006 120.570 0.214 0.000 2.359 109 I HA 0.043 nan 4.170 nan 0.000 0.294 109 I C -1.427 174.782 176.117 0.153 0.000 0.987 109 I CA -2.419 58.959 61.300 0.129 0.000 1.225 109 I CB 1.059 39.080 38.000 0.036 0.000 1.366 109 I HN 0.816 9.086 8.210 0.278 0.107 0.466 110 D N 6.060 126.526 120.400 0.111 0.000 2.428 110 D HA 0.190 nan 4.640 nan 0.000 0.221 110 D C 0.173 176.536 176.300 0.105 0.000 1.123 110 D CA -1.623 52.452 54.000 0.125 0.000 0.869 110 D CB 0.510 41.371 40.800 0.102 0.000 1.032 110 D HN 0.510 8.929 8.370 0.083 0.000 0.506 111 Q N 5.604 125.468 119.800 0.106 0.000 2.230 111 Q HA -0.183 nan 4.340 nan 0.000 0.202 111 Q C 2.372 178.384 176.000 0.020 0.000 0.963 111 Q CA 2.845 58.655 55.803 0.011 0.000 0.866 111 Q CB 0.394 29.095 28.738 -0.061 0.000 0.931 111 Q HN 0.479 8.848 8.270 0.164 0.000 0.452 112 I N -1.583 119.069 120.570 0.136 0.000 2.233 112 I HA -0.291 nan 4.170 nan 0.000 0.243 112 I C 1.541 177.748 176.117 0.149 0.000 1.093 112 I CA 3.140 64.538 61.300 0.163 0.000 1.380 112 I CB -0.969 37.263 38.000 0.387 0.000 1.067 112 I HN -0.406 8.000 8.210 0.209 -0.070 0.413 113 T N -2.097 112.596 114.554 0.233 0.000 2.985 113 T HA -0.114 nan 4.350 nan 0.000 0.266 113 T C 2.079 176.815 174.700 0.060 0.000 1.076 113 T CA 4.150 66.348 62.100 0.163 0.000 1.135 113 T CB -0.138 68.867 68.868 0.228 0.000 0.890 113 T HN -0.453 8.166 8.240 0.263 -0.222 0.480 114 T N 4.862 119.439 114.554 0.039 0.000 2.652 114 T HA -0.301 nan 4.350 nan 0.000 0.267 114 T C 1.552 176.230 174.700 -0.037 0.000 1.039 114 T CA 5.348 67.444 62.100 -0.007 0.000 1.153 114 T CB -0.647 68.205 68.868 -0.027 0.000 0.863 114 T HN -0.275 8.002 8.240 0.061 0.000 0.428 115 V N 2.385 122.265 119.914 -0.057 0.000 2.287 115 V HA -0.424 nan 4.120 nan 0.000 0.248 115 V C 1.610 177.625 176.094 -0.131 0.000 1.053 115 V CA 4.754 66.997 62.300 -0.095 0.000 1.027 115 V CB -0.813 30.945 31.823 -0.108 0.000 0.646 115 V HN -0.093 8.068 8.190 -0.047 0.000 0.447 116 L N -2.095 119.055 121.223 -0.122 0.000 2.043 116 L HA -0.601 nan 4.340 nan 0.000 0.212 116 L C 2.014 178.836 176.870 -0.080 0.000 1.075 116 L CA 3.812 58.579 54.840 -0.122 0.000 0.752 116 L CB -0.550 41.453 42.059 -0.093 0.000 0.891 116 L HN -0.117 8.058 8.230 -0.092 0.000 0.432 117 N N -1.247 117.425 118.700 -0.047 0.000 2.188 117 N HA -0.353 nan 4.740 nan 0.000 0.184 117 N C 2.448 177.934 175.510 -0.041 0.000 1.018 117 N CA 3.444 56.474 53.050 -0.033 0.000 0.858 117 N CB -0.029 38.449 38.487 -0.015 0.000 0.989 117 N HN -0.111 8.248 8.380 -0.035 0.000 0.426 118 Q N 0.890 120.661 119.800 -0.048 0.000 2.084 118 Q HA -0.357 nan 4.340 nan 0.000 0.202 118 Q C 2.619 178.587 176.000 -0.053 0.000 0.978 118 Q CA 3.586 59.362 55.803 -0.045 0.000 0.844 118 Q CB 0.067 28.780 28.738 -0.042 0.000 0.898 118 Q HN 0.096 8.335 8.270 -0.051 0.000 0.426 119 L N -1.765 119.412 121.223 -0.077 0.000 2.201 119 L HA -0.292 nan 4.340 nan 0.000 0.212 119 L C 2.007 178.838 176.870 -0.064 0.000 1.105 119 L CA 2.762 57.553 54.840 -0.081 0.000 0.775 119 L CB -0.238 41.742 42.059 -0.133 0.000 0.913 119 L HN 0.033 8.120 8.230 -0.097 0.085 0.440 120 K N -1.746 118.619 120.400 -0.058 0.000 2.067 120 K HA -0.183 nan 4.320 nan 0.000 0.203 120 K C 1.470 178.048 176.600 -0.036 0.000 1.048 120 K CA 2.491 58.752 56.287 -0.044 0.000 0.954 120 K CB 0.445 32.922 32.500 -0.039 0.000 0.737 120 K HN -0.240 7.959 8.250 -0.064 0.013 0.444 121 N N -3.252 115.427 118.700 -0.034 0.000 2.325 121 N HA 0.001 nan 4.740 nan 0.000 0.182 121 N C -0.480 175.012 175.510 -0.029 0.000 1.088 121 N CA 1.299 54.332 53.050 -0.028 0.000 0.879 121 N CB 1.442 39.915 38.487 -0.023 0.000 0.983 121 N HN -0.184 8.068 8.380 -0.037 0.106 0.471 122 D N -2.153 118.227 120.400 -0.034 0.000 3.220 122 D HA 0.382 nan 4.640 nan 0.000 0.309 122 D C -1.859 174.417 176.300 -0.040 0.000 1.276 122 D CA -2.170 51.810 54.000 -0.033 0.000 0.736 122 D CB 0.004 40.788 40.800 -0.028 0.000 1.304 122 D HN -0.016 8.234 8.370 -0.038 0.097 0.582 123 P HA -0.055 nan 4.420 nan 0.000 0.230 123 P C -0.445 176.802 177.300 -0.087 0.000 1.158 123 P CA 1.366 64.428 63.100 -0.063 0.000 0.769 123 P CB 0.249 31.907 31.700 -0.069 0.000 0.807 124 D N -2.982 117.371 120.400 -0.079 0.000 2.328 124 D HA 0.023 nan 4.640 nan 0.000 0.221 124 D C -0.209 176.064 176.300 -0.045 0.000 1.072 124 D CA -0.135 53.811 54.000 -0.089 0.000 0.850 124 D CB -0.624 40.134 40.800 -0.071 0.000 0.922 124 D HN -0.052 8.227 8.370 -0.061 0.053 0.516 125 S N 0.371 116.055 115.700 -0.027 0.000 2.560 125 S HA -0.110 nan 4.470 nan 0.000 0.284 125 S C 0.678 175.292 174.600 0.023 0.000 1.327 125 S CA 0.117 58.314 58.200 -0.005 0.000 1.055 125 S CB 0.472 63.667 63.200 -0.008 0.000 0.868 125 S HN -0.391 7.819 8.310 -0.034 0.079 0.506 126 R N 4.727 125.247 120.500 0.033 0.000 2.388 126 R HA 0.090 nan 4.340 nan 0.000 0.247 126 R C 0.098 176.426 176.300 0.047 0.000 0.931 126 R CA 0.826 56.963 56.100 0.062 0.000 1.082 126 R CB 0.052 30.386 30.300 0.056 0.000 1.135 126 R HN 0.464 8.746 8.270 0.019 0.000 0.525 127 R N -1.391 119.123 120.500 0.022 0.000 2.586 127 R HA 0.087 nan 4.340 nan 0.000 0.336 127 R C -0.855 175.432 176.300 -0.022 0.000 1.060 127 R CA -0.510 55.587 56.100 -0.004 0.000 1.079 127 R CB 0.487 30.775 30.300 -0.020 0.000 1.317 127 R HN -0.602 7.587 8.270 0.018 0.092 0.568 128 I N 2.246 122.825 120.570 0.016 0.000 2.227 128 I HA -0.030 nan 4.170 nan 0.000 0.297 128 I C -1.850 174.266 176.117 -0.001 0.000 1.173 128 I CA 0.127 61.446 61.300 0.031 0.000 1.356 128 I CB -1.276 36.791 38.000 0.111 0.000 1.485 128 I HN 0.076 8.316 8.210 0.050 0.000 0.604 129 I N 5.906 126.383 120.570 -0.156 0.000 2.608 129 I HA 0.515 nan 4.170 nan 0.000 0.295 129 I C -1.227 174.560 176.117 -0.551 0.000 1.049 129 I CA -1.307 59.757 61.300 -0.393 0.000 1.063 129 I CB 3.594 41.331 38.000 -0.439 0.000 1.248 129 I HN -0.474 7.629 8.210 -0.149 0.017 0.424 130 V N 7.207 126.580 119.914 -0.902 0.000 2.448 130 V HA 0.332 nan 4.120 nan 0.000 0.295 130 V C -1.916 173.705 176.094 -0.789 0.000 1.025 130 V CA -1.521 60.233 62.300 -0.909 0.000 0.859 130 V CB 1.896 32.845 31.823 -1.457 0.000 0.988 130 V HN 0.392 7.917 8.190 -1.108 0.000 0.431 131 S N 6.549 122.021 115.700 -0.379 0.000 2.454 131 S HA 0.484 nan 4.470 nan 0.000 0.306 131 S C -0.666 174.186 174.600 0.420 0.000 1.100 131 S CA -2.034 56.161 58.200 -0.008 0.000 1.087 131 S CB 1.627 64.865 63.200 0.063 0.000 1.019 131 S HN 0.228 8.684 8.310 -0.321 -0.338 0.480 132 A N 6.920 130.078 122.820 0.563 0.000 2.267 132 A HA 0.206 nan 4.320 nan 0.000 0.213 132 A C -0.785 177.053 177.584 0.425 0.000 1.192 132 A CA -0.281 52.075 52.037 0.531 0.000 0.851 132 A CB 1.249 20.551 19.000 0.503 0.000 0.881 132 A HN 1.178 9.670 8.150 0.570 0.000 0.494 133 W N 0.614 122.142 121.300 0.381 0.000 2.072 133 W HA -0.043 nan 4.660 nan 0.000 0.413 133 W C -2.059 174.609 176.519 0.249 0.000 0.865 133 W CA -0.666 56.837 57.345 0.263 0.000 1.579 133 W CB -1.100 28.528 29.460 0.280 0.000 1.720 133 W HN -0.611 7.984 8.180 0.766 0.045 0.301 134 N N 6.260 124.812 118.700 -0.246 0.000 2.558 134 N HA 0.085 nan 4.740 nan 0.000 0.233 134 N C 0.879 176.111 175.510 -0.464 0.000 1.038 134 N CA -1.072 51.664 53.050 -0.522 0.000 0.934 134 N CB 0.874 38.756 38.487 -1.008 0.000 1.175 134 N HN -0.257 7.893 8.380 -0.323 0.036 0.512 135 V N 4.381 124.152 119.914 -0.239 0.000 2.370 135 V HA -0.392 nan 4.120 nan 0.000 0.252 135 V C 1.751 177.736 176.094 -0.181 0.000 1.068 135 V CA 3.201 65.398 62.300 -0.172 0.000 1.061 135 V CB -0.314 31.550 31.823 0.068 0.000 0.656 135 V HN -0.285 7.901 8.190 -0.008 0.000 0.455 136 G N -3.818 104.872 108.800 -0.184 0.000 2.744 136 G HA2 -0.178 nan 3.960 nan 0.000 0.211 136 G HA3 -0.178 nan 3.960 nan 0.000 0.211 136 G C 0.127 174.902 174.900 -0.209 0.000 1.143 136 G CA 0.827 45.829 45.100 -0.164 0.000 0.788 136 G HN 0.101 8.284 8.290 -0.180 0.000 0.534 137 E N -1.890 118.136 120.200 -0.290 0.000 2.630 137 E HA 0.252 nan 4.350 nan 0.000 0.218 137 E C 0.780 177.213 176.600 -0.278 0.000 0.977 137 E CA -0.991 55.248 56.400 -0.269 0.000 1.038 137 E CB 0.670 30.183 29.700 -0.312 0.000 1.051 137 E HN -0.248 7.744 8.360 -0.357 0.154 0.487 138 L N 0.605 121.636 121.223 -0.319 0.000 2.079 138 L HA -0.362 nan 4.340 nan 0.000 0.210 138 L C 0.979 177.723 176.870 -0.211 0.000 1.081 138 L CA 3.472 58.104 54.840 -0.347 0.000 0.752 138 L CB -0.393 41.421 42.059 -0.409 0.000 0.896 138 L HN -0.761 7.221 8.230 -0.318 0.056 0.433 139 D N -3.668 116.641 120.400 -0.153 0.000 2.348 139 D HA -0.232 nan 4.640 nan 0.000 0.216 139 D C 0.856 177.107 176.300 -0.082 0.000 0.970 139 D CA 2.145 56.090 54.000 -0.092 0.000 0.889 139 D CB -0.630 40.128 40.800 -0.069 0.000 0.912 139 D HN 0.423 8.675 8.370 -0.162 0.021 0.524 140 K N -1.981 118.353 120.400 -0.109 0.000 2.374 140 K HA 0.044 nan 4.320 nan 0.000 0.196 140 K C -0.712 175.834 176.600 -0.090 0.000 1.023 140 K CA -0.216 56.018 56.287 -0.088 0.000 1.103 140 K CB 0.703 33.143 32.500 -0.101 0.000 0.848 140 K HN -0.295 7.694 8.250 -0.146 0.173 0.528 141 M N -0.813 118.719 119.600 -0.113 0.000 2.264 141 M HA 0.032 nan 4.480 nan 0.000 0.352 141 M C 0.153 176.432 176.300 -0.036 0.000 1.173 141 M CA -0.155 55.075 55.300 -0.117 0.000 1.075 141 M CB 1.424 33.904 32.600 -0.199 0.000 1.621 141 M HN -0.668 7.476 8.290 -0.122 0.073 0.457 142 A N 4.171 126.999 122.820 0.014 0.000 1.933 142 A HA -0.127 nan 4.320 nan 0.000 0.218 142 A C -1.040 176.644 177.584 0.166 0.000 1.175 142 A CA 2.651 54.764 52.037 0.128 0.000 0.628 142 A CB 0.427 19.559 19.000 0.221 0.000 0.814 142 A HN 0.761 8.902 8.150 -0.016 0.000 0.444 143 L N -4.054 117.225 121.223 0.093 0.000 2.455 143 L HA 0.169 nan 4.340 nan 0.000 0.264 143 L C -2.406 174.467 176.870 0.005 0.000 0.968 143 L CA -0.864 54.032 54.840 0.093 0.000 0.827 143 L CB 3.128 45.246 42.059 0.099 0.000 1.317 143 L HN -0.526 7.702 8.230 0.017 0.012 0.407 144 A N 5.088 127.927 122.820 0.032 0.000 2.407 144 A HA 0.337 nan 4.320 nan 0.000 0.248 144 A C -1.651 175.968 177.584 0.059 0.000 1.082 144 A CA -1.239 50.778 52.037 -0.034 0.000 0.785 144 A CB -0.255 18.794 19.000 0.082 0.000 1.020 144 A HN 0.258 8.466 8.150 0.097 0.000 0.489 145 P HA -0.123 nan 4.420 nan 0.000 0.256 145 P C -0.342 177.199 177.300 0.402 0.000 1.173 145 P CA 0.486 63.627 63.100 0.067 0.000 0.768 145 P CB -0.474 31.280 31.700 0.090 0.000 0.758 146 C N 3.093 122.645 119.300 0.419 0.000 2.518 146 C HA -0.109 nan 4.460 nan 0.000 0.279 146 C C -0.230 175.026 174.990 0.444 0.000 1.279 146 C CA 2.212 61.479 59.018 0.416 0.000 1.703 146 C CB -0.260 27.735 27.740 0.425 0.000 2.072 146 C HN 0.238 8.737 8.230 0.447 0.000 0.487 147 H N -1.570 117.820 119.070 0.532 0.000 2.820 147 H HA 0.161 nan 4.556 nan 0.000 0.278 147 H C -1.025 174.673 175.328 0.617 0.000 1.142 147 H CA -1.648 54.672 56.048 0.453 0.000 1.346 147 H CB -1.213 28.802 29.762 0.422 0.000 1.438 147 H HN -0.796 7.669 8.280 0.308 0.000 0.473 148 A N 3.328 126.498 122.820 0.583 0.000 2.063 148 A HA 0.170 nan 4.320 nan 0.000 0.211 148 A C -1.979 176.037 177.584 0.720 0.000 1.177 148 A CA 0.508 52.934 52.037 0.649 0.000 0.759 148 A CB 2.109 21.444 19.000 0.558 0.000 0.857 148 A HN 0.082 8.518 8.150 0.477 0.000 0.468 149 F N -2.661 117.566 119.950 0.461 0.000 2.635 149 F HA 0.606 nan 4.527 nan 0.000 0.314 149 F C -3.183 172.823 175.800 0.342 0.000 1.119 149 F CA -0.633 57.555 58.000 0.314 0.000 1.000 149 F CB 3.284 42.391 39.000 0.178 0.000 1.278 149 F HN -0.820 7.878 8.300 0.664 0.000 0.446 150 F N 2.361 122.209 119.950 -0.169 0.000 2.645 150 F HA 0.886 nan 4.527 nan 0.000 0.310 150 F C -3.294 172.328 175.800 -0.295 0.000 1.102 150 F CA -2.301 55.614 58.000 -0.142 0.000 0.952 150 F CB 2.961 41.868 39.000 -0.155 0.000 1.326 150 F HN 0.584 8.498 8.300 -0.644 0.000 0.456 151 Q N -1.093 118.647 119.800 -0.101 0.000 2.372 151 Q HA 0.730 nan 4.340 nan 0.000 0.273 151 Q C -1.983 173.907 176.000 -0.183 0.000 1.078 151 Q CA -1.795 53.926 55.803 -0.137 0.000 0.806 151 Q CB 4.680 33.423 28.738 0.008 0.000 1.332 151 Q HN 0.433 8.690 8.270 -0.022 0.000 0.435 152 F N 3.908 123.926 119.950 0.112 0.000 2.440 152 F HA 0.686 nan 4.527 nan 0.000 0.328 152 F C -1.371 174.549 175.800 0.200 0.000 1.070 152 F CA -0.822 57.272 58.000 0.158 0.000 1.011 152 F CB 3.095 42.161 39.000 0.111 0.000 1.226 152 F HN 0.443 8.881 8.300 0.231 0.000 0.491 153 Y N -0.605 119.844 120.300 0.247 0.000 2.519 153 Y HA 0.363 nan 4.550 nan 0.000 0.336 153 Y C -3.096 172.877 175.900 0.122 0.000 1.089 153 Y CA -0.610 57.571 58.100 0.134 0.000 1.025 153 Y CB 4.041 42.552 38.460 0.085 0.000 1.318 153 Y HN 0.221 8.804 8.280 0.506 0.000 0.452 154 V N 4.950 124.684 119.914 -0.300 0.000 2.540 154 V HA 0.688 nan 4.120 nan 0.000 0.302 154 V C -1.706 174.133 176.094 -0.425 0.000 1.035 154 V CA -1.010 61.168 62.300 -0.204 0.000 0.873 154 V CB 2.262 34.007 31.823 -0.130 0.000 0.992 154 V HN 0.491 8.316 8.190 -0.608 0.000 0.428 155 A N 6.345 129.073 122.820 -0.153 0.000 2.459 155 A HA 0.414 nan 4.320 nan 0.000 0.296 155 A C -1.347 176.239 177.584 0.003 0.000 1.039 155 A CA -0.900 51.086 52.037 -0.084 0.000 0.698 155 A CB 2.456 21.524 19.000 0.115 0.000 1.261 155 A HN 0.360 8.503 8.150 -0.013 0.000 0.405 156 D N 1.892 122.288 120.400 -0.007 0.000 2.686 156 D HA -0.412 nan 4.640 nan 0.000 0.235 156 D C 0.520 176.826 176.300 0.010 0.000 1.160 156 D CA 0.935 54.939 54.000 0.008 0.000 0.645 156 D CB -1.365 39.452 40.800 0.027 0.000 1.039 156 D HN 0.541 8.895 8.370 -0.026 0.000 0.423 157 G N -6.678 102.120 108.800 -0.003 0.000 2.155 157 G HA2 -0.457 nan 3.960 nan 0.000 0.257 157 G HA3 -0.457 nan 3.960 nan 0.000 0.257 157 G C -1.419 173.490 174.900 0.015 0.000 0.983 157 G CA 0.422 45.523 45.100 0.001 0.000 0.676 157 G HN 0.307 8.574 8.290 -0.019 0.012 0.528 158 K N -0.720 119.698 120.400 0.029 0.000 2.324 158 K HA 0.787 nan 4.320 nan 0.000 0.253 158 K C -2.225 174.423 176.600 0.080 0.000 0.932 158 K CA -1.593 54.726 56.287 0.053 0.000 0.799 158 K CB 3.163 35.704 32.500 0.069 0.000 1.154 158 K HN -0.401 7.699 8.250 0.027 0.166 0.425 159 L N 4.166 125.444 121.223 0.093 0.000 2.275 159 L HA 0.531 nan 4.340 nan 0.000 0.288 159 L C -2.008 174.994 176.870 0.219 0.000 1.046 159 L CA -1.015 53.916 54.840 0.153 0.000 0.805 159 L CB 1.596 43.728 42.059 0.122 0.000 1.193 159 L HN 0.555 8.826 8.230 0.069 0.000 0.426 160 S N 6.159 122.039 115.700 0.299 0.000 2.648 160 S HA 0.759 nan 4.470 nan 0.000 0.305 160 S C -2.346 172.442 174.600 0.313 0.000 1.094 160 S CA -1.160 57.208 58.200 0.280 0.000 0.983 160 S CB 2.887 66.233 63.200 0.243 0.000 1.101 160 S HN 0.780 9.292 8.310 0.337 0.000 0.514 161 C N 0.995 120.420 119.300 0.209 0.000 2.782 161 C HA 0.639 nan 4.460 nan 0.000 0.328 161 C C -2.531 172.466 174.990 0.012 0.000 1.145 161 C CA -1.141 57.902 59.018 0.041 0.000 1.358 161 C CB 2.892 30.661 27.740 0.049 0.000 1.841 161 C HN 0.471 8.827 8.230 0.210 0.000 0.477 162 Q N 6.102 125.860 119.800 -0.071 0.000 2.340 162 Q HA 0.878 nan 4.340 nan 0.000 0.268 162 Q C -2.609 173.352 176.000 -0.064 0.000 1.031 162 Q CA -1.326 54.398 55.803 -0.132 0.000 0.804 162 Q CB 4.168 32.837 28.738 -0.115 0.000 1.286 162 Q HN 0.784 8.997 8.270 -0.095 0.000 0.448 163 L N 6.680 127.809 121.223 -0.156 0.000 2.317 163 L HA 0.681 nan 4.340 nan 0.000 0.281 163 L C -2.678 174.105 176.870 -0.146 0.000 1.024 163 L CA -1.019 53.765 54.840 -0.093 0.000 0.810 163 L CB 3.343 45.281 42.059 -0.202 0.000 1.240 163 L HN 0.467 8.487 8.230 -0.350 0.000 0.427 164 Y N 7.606 127.856 120.300 -0.084 0.000 2.385 164 Y HA 0.372 nan 4.550 nan 0.000 0.341 164 Y C -2.471 173.362 175.900 -0.112 0.000 0.965 164 Y CA -1.861 56.124 58.100 -0.190 0.000 1.180 164 Y CB 1.959 40.343 38.460 -0.127 0.000 1.139 164 Y HN 0.658 9.118 8.280 0.300 0.000 0.502 165 Q N 8.652 128.051 119.800 -0.668 0.000 2.398 165 Q HA 0.441 nan 4.340 nan 0.000 0.251 165 Q C 0.045 175.746 176.000 -0.498 0.000 0.999 165 Q CA -1.919 53.706 55.803 -0.296 0.000 0.874 165 Q CB 1.753 30.471 28.738 -0.033 0.000 1.215 165 Q HN 0.911 8.538 8.270 -1.071 0.000 0.470 166 R N 6.107 126.497 120.500 -0.184 0.000 2.189 166 R HA -0.168 nan 4.340 nan 0.000 0.218 166 R C -0.104 176.228 176.300 0.052 0.000 1.074 166 R CA 1.695 57.739 56.100 -0.092 0.000 0.991 166 R CB 0.568 30.914 30.300 0.077 0.000 0.883 166 R HN 0.394 8.698 8.270 0.057 0.000 0.457 167 S N -2.603 113.185 115.700 0.147 0.000 2.572 167 S HA 0.364 nan 4.470 nan 0.000 0.274 167 S C -1.669 173.084 174.600 0.254 0.000 1.150 167 S CA -1.063 57.293 58.200 0.259 0.000 0.944 167 S CB 2.396 65.789 63.200 0.323 0.000 1.071 167 S HN -0.790 7.593 8.310 0.165 0.026 0.479 168 C N 7.486 126.869 119.300 0.138 0.000 2.522 168 C HA 0.297 nan 4.460 nan 0.000 0.344 168 C C -2.038 172.738 174.990 -0.356 0.000 1.104 168 C CA -0.890 58.168 59.018 0.066 0.000 1.317 168 C CB 2.581 30.499 27.740 0.297 0.000 1.896 168 C HN 0.741 9.030 8.230 0.098 0.000 0.443 169 D N 8.832 129.182 120.400 -0.082 0.000 2.352 169 D HA 0.182 nan 4.640 nan 0.000 0.245 169 D C 0.560 176.907 176.300 0.077 0.000 1.224 169 D CA -0.256 53.763 54.000 0.032 0.000 0.879 169 D CB 0.431 41.445 40.800 0.357 0.000 1.057 169 D HN 0.170 8.602 8.370 0.103 0.000 0.491 170 V N 5.766 125.702 119.914 0.038 0.000 2.358 170 V HA -0.283 nan 4.120 nan 0.000 0.246 170 V C 0.434 176.643 176.094 0.191 0.000 1.047 170 V CA 3.697 66.037 62.300 0.066 0.000 1.035 170 V CB -0.539 31.266 31.823 -0.029 0.000 0.658 170 V HN 0.544 8.700 8.190 -0.057 0.000 0.452 171 F N -2.054 117.993 119.950 0.161 0.000 2.128 171 F HA -0.273 nan 4.527 nan 0.000 0.295 171 F C 0.414 176.258 175.800 0.072 0.000 1.100 171 F CA 3.094 61.178 58.000 0.139 0.000 1.260 171 F CB 1.458 40.503 39.000 0.075 0.000 1.009 171 F HN -0.762 7.863 8.300 0.440 -0.061 0.476 172 L N -3.804 117.540 121.223 0.202 0.000 2.265 172 L HA 0.003 nan 4.340 nan 0.000 0.195 172 L C 2.141 178.957 176.870 -0.090 0.000 1.083 172 L CA 2.391 57.250 54.840 0.033 0.000 0.798 172 L CB 0.186 42.326 42.059 0.135 0.000 0.989 172 L HN -0.507 8.187 8.230 0.329 -0.267 0.472 173 G N -1.725 107.071 108.800 -0.007 0.000 2.394 173 G HA2 -0.240 nan 3.960 nan 0.000 0.215 173 G HA3 -0.240 nan 3.960 nan 0.000 0.215 173 G C 1.084 176.008 174.900 0.040 0.000 1.165 173 G CA 1.965 47.057 45.100 -0.013 0.000 0.784 173 G HN -0.680 7.662 8.290 0.086 0.000 0.535 174 L N 1.746 122.983 121.223 0.023 0.000 2.042 174 L HA -0.129 nan 4.340 nan 0.000 0.210 174 L C -1.220 175.557 176.870 -0.156 0.000 1.076 174 L CA 3.952 58.759 54.840 -0.056 0.000 0.749 174 L CB -2.023 39.973 42.059 -0.105 0.000 0.893 174 L HN -0.145 8.110 8.230 0.042 0.000 0.432 175 P HA -0.280 nan 4.420 nan 0.000 0.216 175 P C 1.853 179.090 177.300 -0.106 0.000 1.153 175 P CA 3.356 66.264 63.100 -0.320 0.000 0.858 175 P CB -0.598 30.909 31.700 -0.322 0.000 0.789 176 F N -3.091 116.732 119.950 -0.211 0.000 2.113 176 F HA -0.266 nan 4.527 nan 0.000 0.297 176 F C 1.994 177.721 175.800 -0.123 0.000 1.103 176 F CA 3.402 61.316 58.000 -0.143 0.000 1.248 176 F CB -0.430 38.524 39.000 -0.077 0.000 0.999 176 F HN -0.797 7.684 8.300 0.310 0.005 0.475 177 N N -0.116 118.659 118.700 0.124 0.000 2.244 177 N HA -0.261 nan 4.740 nan 0.000 0.183 177 N C 2.545 178.070 175.510 0.024 0.000 1.016 177 N CA 3.114 56.224 53.050 0.100 0.000 0.866 177 N CB -0.289 38.310 38.487 0.186 0.000 0.980 177 N HN -0.036 8.352 8.380 0.139 0.076 0.430 178 I N 0.258 120.746 120.570 -0.136 0.000 2.202 178 I HA -0.444 nan 4.170 nan 0.000 0.242 178 I C 1.117 176.923 176.117 -0.518 0.000 1.091 178 I CA 4.321 65.436 61.300 -0.309 0.000 1.368 178 I CB -0.250 37.468 38.000 -0.470 0.000 1.058 178 I HN 0.089 8.204 8.210 -0.159 0.000 0.410 179 A N -1.388 121.153 122.820 -0.464 0.000 1.933 179 A HA -0.394 nan 4.320 nan 0.000 0.218 179 A C 1.988 179.378 177.584 -0.323 0.000 1.175 179 A CA 3.234 54.972 52.037 -0.498 0.000 0.628 179 A CB -1.103 17.681 19.000 -0.360 0.000 0.814 179 A HN -0.447 7.470 8.150 -0.389 0.000 0.444 180 S N -0.838 114.698 115.700 -0.274 0.000 2.356 180 S HA -0.315 nan 4.470 nan 0.000 0.223 180 S C 1.995 176.367 174.600 -0.379 0.000 1.032 180 S CA 3.687 61.727 58.200 -0.265 0.000 1.005 180 S CB 0.096 63.178 63.200 -0.198 0.000 0.867 180 S HN -0.399 7.753 8.310 -0.240 0.014 0.449 181 Y N 0.840 120.874 120.300 -0.443 0.000 2.314 181 Y HA -0.312 nan 4.550 nan 0.000 0.293 181 Y C 1.708 177.263 175.900 -0.575 0.000 1.129 181 Y CA 3.397 61.160 58.100 -0.561 0.000 1.201 181 Y CB -0.152 37.806 38.460 -0.837 0.000 0.999 181 Y HN -0.674 7.489 8.280 -0.194 0.000 0.541 182 A N -0.109 122.376 122.820 -0.558 0.000 1.972 182 A HA -0.287 nan 4.320 nan 0.000 0.219 182 A C 1.872 179.543 177.584 0.146 0.000 1.169 182 A CA 2.955 54.809 52.037 -0.304 0.000 0.635 182 A CB -0.991 17.655 19.000 -0.590 0.000 0.810 182 A HN 0.082 7.816 8.150 -0.695 0.000 0.446 183 L N -0.618 120.670 121.223 0.109 0.000 2.027 183 L HA -0.221 nan 4.340 nan 0.000 0.206 183 L C 1.649 178.510 176.870 -0.015 0.000 1.074 183 L CA 2.657 57.534 54.840 0.062 0.000 0.745 183 L CB -0.280 41.681 42.059 -0.163 0.000 0.898 183 L HN -0.385 7.801 8.230 -0.053 0.012 0.433 184 L N -1.009 120.170 121.223 -0.072 0.000 2.042 184 L HA -0.388 nan 4.340 nan 0.000 0.210 184 L C 1.835 178.758 176.870 0.088 0.000 1.076 184 L CA 3.514 58.341 54.840 -0.023 0.000 0.749 184 L CB -0.519 41.498 42.059 -0.070 0.000 0.893 184 L HN -0.242 7.898 8.230 -0.149 0.000 0.432 185 V N -1.486 118.513 119.914 0.141 0.000 2.343 185 V HA -0.572 nan 4.120 nan 0.000 0.247 185 V C 2.017 178.170 176.094 0.098 0.000 1.051 185 V CA 4.934 67.349 62.300 0.193 0.000 1.036 185 V CB -1.110 30.822 31.823 0.181 0.000 0.654 185 V HN 0.278 8.514 8.190 0.078 0.000 0.451 186 H N -0.786 118.327 119.070 0.071 0.000 2.387 186 H HA -0.319 nan 4.556 nan 0.000 0.299 186 H C 2.444 177.782 175.328 0.016 0.000 1.090 186 H CA 4.408 60.491 56.048 0.058 0.000 1.332 186 H CB -0.198 29.601 29.762 0.061 0.000 1.386 186 H HN -0.424 7.954 8.280 0.286 0.074 0.516 187 M N -0.328 119.311 119.600 0.065 0.000 2.156 187 M HA -0.421 nan 4.480 nan 0.000 0.264 187 M C 2.208 178.509 176.300 0.001 0.000 1.067 187 M CA 4.185 59.438 55.300 -0.080 0.000 1.131 187 M CB 0.184 32.587 32.600 -0.329 0.000 1.368 187 M HN -0.161 8.166 8.290 0.061 0.000 0.416 188 M N -1.345 118.242 119.600 -0.022 0.000 2.117 188 M HA -0.360 nan 4.480 nan 0.000 0.262 188 M C 2.237 178.506 176.300 -0.052 0.000 1.065 188 M CA 3.258 58.508 55.300 -0.083 0.000 1.114 188 M CB -0.808 31.673 32.600 -0.199 0.000 1.361 188 M HN 0.021 8.309 8.290 -0.004 0.000 0.408 189 A N -1.770 121.044 122.820 -0.010 0.000 1.930 189 A HA -0.326 nan 4.320 nan 0.000 0.217 189 A C 2.043 179.642 177.584 0.025 0.000 1.175 189 A CA 3.159 55.197 52.037 0.002 0.000 0.627 189 A CB -1.086 17.917 19.000 0.006 0.000 0.815 189 A HN 0.037 8.193 8.150 0.010 0.000 0.443 190 Q N -1.643 118.194 119.800 0.062 0.000 2.119 190 Q HA -0.306 nan 4.340 nan 0.000 0.201 190 Q C 3.141 179.178 176.000 0.063 0.000 0.972 190 Q CA 3.159 59.012 55.803 0.084 0.000 0.847 190 Q CB -0.082 28.748 28.738 0.154 0.000 0.903 190 Q HN -0.318 7.997 8.270 0.075 0.000 0.433 191 Q N -1.021 118.814 119.800 0.058 0.000 2.230 191 Q HA -0.125 nan 4.340 nan 0.000 0.202 191 Q C 2.141 178.134 176.000 -0.012 0.000 0.963 191 Q CA 2.141 57.957 55.803 0.022 0.000 0.866 191 Q CB 0.170 28.914 28.738 0.010 0.000 0.931 191 Q HN -0.282 7.939 8.270 0.063 0.087 0.452 192 C N -3.101 116.186 119.300 -0.021 0.000 2.855 192 C HA 0.133 nan 4.460 nan 0.000 0.279 192 C C -1.197 173.782 174.990 -0.019 0.000 1.270 192 C CA -1.349 57.650 59.018 -0.032 0.000 1.702 192 C CB -0.811 26.896 27.740 -0.055 0.000 1.949 192 C HN -0.418 7.779 8.230 -0.018 0.022 0.618 193 D N -0.792 119.605 120.400 -0.005 0.000 2.708 193 D HA -0.376 nan 4.640 nan 0.000 0.236 193 D C -0.926 175.374 176.300 0.000 0.000 1.146 193 D CA 1.459 55.459 54.000 0.000 0.000 0.662 193 D CB -2.002 38.795 40.800 -0.004 0.000 1.059 193 D HN -0.361 7.950 8.370 0.001 0.060 0.428 194 L N -2.847 118.377 121.223 0.002 0.000 2.332 194 L HA 0.426 nan 4.340 nan 0.000 0.269 194 L C -0.189 176.689 176.870 0.013 0.000 1.016 194 L CA -1.028 53.815 54.840 0.004 0.000 0.809 194 L CB 3.041 45.099 42.059 -0.001 0.000 1.280 194 L HN -0.099 8.127 8.230 0.004 0.007 0.447 195 E N -0.193 120.017 120.200 0.017 0.000 2.280 195 E HA 0.378 nan 4.350 nan 0.000 0.261 195 E C -0.882 175.724 176.600 0.010 0.000 1.088 195 E CA -2.189 54.223 56.400 0.019 0.000 0.915 195 E CB 1.828 31.544 29.700 0.026 0.000 1.141 195 E HN 0.357 8.728 8.360 0.017 0.000 0.433 196 V N -5.158 114.745 119.914 -0.018 0.000 2.607 196 V HA 0.705 nan 4.120 nan 0.000 0.289 196 V C -1.046 175.059 176.094 0.018 0.000 1.053 196 V CA -1.823 60.446 62.300 -0.052 0.000 0.996 196 V CB 0.185 31.857 31.823 -0.253 0.000 0.995 196 V HN 0.349 8.533 8.190 -0.009 0.000 0.476 197 G N 3.197 112.036 108.800 0.065 0.000 3.345 197 G HA2 0.494 nan 3.960 nan 0.000 0.202 197 G HA3 0.494 nan 3.960 nan 0.000 0.202 197 G C -1.955 173.014 174.900 0.115 0.000 1.740 197 G CA -0.588 44.570 45.100 0.097 0.000 0.806 197 G HN 0.732 9.008 8.290 0.078 0.061 0.718 198 D N 0.284 120.768 120.400 0.139 0.000 2.252 198 D HA 0.760 nan 4.640 nan 0.000 0.245 198 D C -2.004 174.435 176.300 0.233 0.000 1.009 198 D CA -1.097 52.996 54.000 0.155 0.000 0.870 198 D CB 3.160 44.010 40.800 0.083 0.000 1.251 198 D HN -0.297 8.162 8.370 0.148 0.000 0.460 199 F N 3.439 123.476 119.950 0.145 0.000 2.411 199 F HA 0.575 nan 4.527 nan 0.000 0.352 199 F C -2.215 173.713 175.800 0.213 0.000 1.123 199 F CA -1.796 56.297 58.000 0.156 0.000 1.044 199 F CB 1.943 41.030 39.000 0.145 0.000 1.135 199 F HN 0.538 9.074 8.300 0.393 0.000 0.461 200 V N 8.162 127.765 119.914 -0.519 0.000 2.370 200 V HA 0.473 nan 4.120 nan 0.000 0.283 200 V C -2.238 173.469 176.094 -0.646 0.000 1.023 200 V CA -1.208 60.839 62.300 -0.422 0.000 0.857 200 V CB 0.660 32.329 31.823 -0.255 0.000 0.985 200 V HN 0.941 8.852 8.190 -0.464 0.000 0.443 201 W N 9.620 130.578 121.300 -0.570 0.000 2.391 201 W HA 0.431 nan 4.660 nan 0.000 0.311 201 W C -1.869 174.522 176.519 -0.213 0.000 1.087 201 W CA -1.437 55.669 57.345 -0.398 0.000 1.209 201 W CB 2.396 31.807 29.460 -0.082 0.000 1.273 201 W HN 1.002 9.132 8.180 -0.082 0.000 0.482 202 T N 9.642 123.678 114.554 -0.864 0.000 2.829 202 T HA 0.739 nan 4.350 nan 0.000 0.280 202 T C -1.653 172.162 174.700 -1.475 0.000 0.999 202 T CA -0.724 60.885 62.100 -0.819 0.000 0.983 202 T CB 2.599 71.226 68.868 -0.400 0.000 0.968 202 T HN 0.804 8.480 8.240 -0.939 0.000 0.446 203 G N 3.740 111.780 108.800 -1.266 0.000 2.482 203 G HA2 0.833 nan 3.960 nan 0.000 0.317 203 G HA3 0.833 nan 3.960 nan 0.000 0.317 203 G C -1.903 172.556 174.900 -0.735 0.000 1.241 203 G CA -1.406 43.010 45.100 -1.140 0.000 0.967 203 G HN 0.188 8.017 8.290 -0.768 0.000 0.482 204 G N 1.007 109.424 108.800 -0.638 0.000 2.908 204 G HA2 0.103 nan 3.960 nan 0.000 0.188 204 G HA3 0.103 nan 3.960 nan 0.000 0.188 204 G C -1.446 173.473 174.900 0.032 0.000 1.903 204 G CA -0.394 44.501 45.100 -0.342 0.000 0.883 204 G HN 0.698 8.612 8.290 -0.627 0.000 0.515 205 D N 2.019 122.593 120.400 0.291 0.000 2.359 205 D HA 0.105 nan 4.640 nan 0.000 0.250 205 D C -1.139 175.351 176.300 0.316 0.000 1.264 205 D CA 0.456 54.679 54.000 0.371 0.000 0.911 205 D CB 0.371 41.366 40.800 0.325 0.000 1.056 205 D HN -0.375 8.143 8.370 0.246 0.000 0.499 206 T N 8.486 123.178 114.554 0.230 0.000 2.756 206 T HA 0.710 nan 4.350 nan 0.000 0.290 206 T C -1.511 173.236 174.700 0.079 0.000 0.985 206 T CA -0.532 61.639 62.100 0.119 0.000 0.955 206 T CB 0.227 69.195 68.868 0.168 0.000 0.930 206 T HN 0.455 8.832 8.240 0.228 0.000 0.451 207 H N 4.106 123.197 119.070 0.035 0.000 3.008 207 H HA 0.991 nan 4.556 nan 0.000 0.354 207 H C -2.938 172.357 175.328 -0.055 0.000 1.252 207 H CA -2.056 53.959 56.048 -0.055 0.000 1.117 207 H CB 3.135 32.801 29.762 -0.160 0.000 1.857 207 H HN 0.931 8.904 8.280 -0.512 0.000 0.547 208 L N -0.460 120.794 121.223 0.052 0.000 2.356 208 L HA 0.369 nan 4.340 nan 0.000 0.277 208 L C -1.828 175.038 176.870 -0.007 0.000 0.996 208 L CA -1.918 52.969 54.840 0.079 0.000 0.822 208 L CB 2.855 44.948 42.059 0.057 0.000 1.256 208 L HN 0.415 8.674 8.230 0.048 0.000 0.413 209 Y N 3.907 124.207 120.300 0.001 0.000 2.397 209 Y HA -0.056 nan 4.550 nan 0.000 0.335 209 Y C 1.576 177.392 175.900 -0.141 0.000 1.213 209 Y CA 1.518 59.523 58.100 -0.157 0.000 1.391 209 Y CB 0.502 38.681 38.460 -0.470 0.000 1.293 209 Y HN 0.335 8.768 8.280 0.256 0.000 0.557 210 S N 3.501 119.234 115.700 0.055 0.000 2.400 210 S HA -0.420 nan 4.470 nan 0.000 0.232 210 S C 1.436 176.057 174.600 0.035 0.000 1.025 210 S CA 3.244 61.465 58.200 0.036 0.000 0.993 210 S CB -0.216 63.005 63.200 0.035 0.000 0.808 210 S HN 0.455 8.821 8.310 0.093 0.000 0.478 211 N N -0.765 117.946 118.700 0.019 0.000 2.362 211 N HA -0.025 nan 4.740 nan 0.000 0.211 211 N C 0.004 175.587 175.510 0.121 0.000 1.170 211 N CA 0.457 53.529 53.050 0.037 0.000 0.828 211 N CB -1.406 37.098 38.487 0.027 0.000 1.034 211 N HN 0.313 8.682 8.380 0.011 0.017 0.475 212 H N -1.521 117.529 119.070 -0.033 0.000 2.923 212 H HA 0.255 nan 4.556 nan 0.000 0.268 212 H C 0.292 175.508 175.328 -0.187 0.000 1.148 212 H CA -0.867 55.067 56.048 -0.190 0.000 1.146 212 H CB 1.246 30.911 29.762 -0.161 0.000 1.607 212 H HN -0.144 7.998 8.280 0.077 0.184 0.566 213 M N 0.310 119.928 119.600 0.031 0.000 2.117 213 M HA -0.410 nan 4.480 nan 0.000 0.262 213 M C 1.465 177.797 176.300 0.053 0.000 1.065 213 M CA 3.043 58.360 55.300 0.029 0.000 1.114 213 M CB -0.848 31.810 32.600 0.097 0.000 1.361 213 M HN -0.918 7.405 8.290 0.054 0.000 0.408 214 D N -2.830 117.596 120.400 0.044 0.000 2.097 214 D HA -0.300 nan 4.640 nan 0.000 0.197 214 D C 2.125 178.420 176.300 -0.007 0.000 0.984 214 D CA 4.167 58.202 54.000 0.059 0.000 0.826 214 D CB -0.795 40.018 40.800 0.023 0.000 0.973 214 D HN 0.394 8.782 8.370 0.029 0.000 0.460 215 Q N -1.984 117.733 119.800 -0.138 0.000 2.226 215 Q HA -0.276 nan 4.340 nan 0.000 0.204 215 Q C 2.256 178.219 176.000 -0.062 0.000 0.975 215 Q CA 2.575 58.263 55.803 -0.192 0.000 0.866 215 Q CB -1.367 27.035 28.738 -0.559 0.000 0.915 215 Q HN 0.317 8.487 8.270 -0.167 0.000 0.440 216 T N 3.837 118.320 114.554 -0.118 0.000 2.708 216 T HA -0.282 nan 4.350 nan 0.000 0.266 216 T C 2.086 176.709 174.700 -0.128 0.000 1.037 216 T CA 5.378 67.462 62.100 -0.026 0.000 1.146 216 T CB -0.596 68.184 68.868 -0.147 0.000 0.865 216 T HN 0.212 8.317 8.240 -0.210 0.008 0.435 217 H N 1.887 120.975 119.070 0.030 0.000 2.423 217 H HA -0.137 nan 4.556 nan 0.000 0.297 217 H C 2.265 177.603 175.328 0.017 0.000 1.075 217 H CA 3.081 59.139 56.048 0.017 0.000 1.342 217 H CB -0.193 29.571 29.762 0.004 0.000 1.395 217 H HN -0.393 7.786 8.280 -0.168 0.000 0.530 218 L N -0.614 120.673 121.223 0.108 0.000 2.017 218 L HA -0.322 nan 4.340 nan 0.000 0.208 218 L C 2.491 179.391 176.870 0.049 0.000 1.073 218 L CA 3.091 57.973 54.840 0.069 0.000 0.745 218 L CB -0.150 41.944 42.059 0.059 0.000 0.894 218 L HN 0.176 8.466 8.230 0.100 0.000 0.432 219 Q N -0.474 119.373 119.800 0.079 0.000 2.119 219 Q HA -0.280 nan 4.340 nan 0.000 0.201 219 Q C 2.513 178.518 176.000 0.009 0.000 0.972 219 Q CA 3.028 58.868 55.803 0.061 0.000 0.847 219 Q CB 0.128 28.964 28.738 0.164 0.000 0.903 219 Q HN -0.202 8.136 8.270 0.114 0.000 0.433 220 L N -0.855 120.377 121.223 0.015 0.000 2.362 220 L HA -0.123 nan 4.340 nan 0.000 0.219 220 L C 0.918 177.791 176.870 0.004 0.000 1.134 220 L CA 1.716 56.555 54.840 -0.002 0.000 0.807 220 L CB -0.428 41.628 42.059 -0.005 0.000 0.927 220 L HN 0.038 8.284 8.230 0.026 0.000 0.447 221 S N -3.372 112.330 115.700 0.003 0.000 2.631 221 S HA -0.081 nan 4.470 nan 0.000 0.217 221 S C 0.293 174.862 174.600 -0.052 0.000 0.958 221 S CA 0.517 58.712 58.200 -0.007 0.000 0.920 221 S CB 0.802 64.007 63.200 0.008 0.000 0.776 221 S HN -0.542 7.626 8.310 0.012 0.149 0.517 222 R N 1.839 122.272 120.500 -0.112 0.000 2.604 222 R HA 0.161 nan 4.340 nan 0.000 0.287 222 R C -1.044 175.187 176.300 -0.115 0.000 0.970 222 R CA -1.169 54.784 56.100 -0.244 0.000 0.946 222 R CB 1.443 31.363 30.300 -0.633 0.000 1.127 222 R HN -0.556 7.585 8.270 -0.087 0.077 0.473 223 E N 2.415 122.605 120.200 -0.016 0.000 2.259 223 E HA 0.271 nan 4.350 nan 0.000 0.281 223 E C -1.696 175.020 176.600 0.193 0.000 1.037 223 E CA -2.532 53.926 56.400 0.096 0.000 0.854 223 E CB 0.591 30.362 29.700 0.118 0.000 1.051 223 E HN 0.206 8.562 8.360 -0.007 0.000 0.409 224 P HA -0.053 nan 4.420 nan 0.000 0.266 224 P C -1.325 176.060 177.300 0.141 0.000 1.193 224 P CA 0.442 63.634 63.100 0.154 0.000 0.770 224 P CB 0.398 32.169 31.700 0.117 0.000 0.836 225 R N 2.446 123.018 120.500 0.120 0.000 2.700 225 R HA 0.373 nan 4.340 nan 0.000 0.253 225 R C -1.915 174.428 176.300 0.072 0.000 1.091 225 R CA -2.359 53.778 56.100 0.062 0.000 1.104 225 R CB 0.470 30.767 30.300 -0.006 0.000 1.202 225 R HN -0.145 8.204 8.270 0.132 0.000 0.532 226 P HA -0.037 nan 4.420 nan 0.000 0.265 226 P C -1.174 176.181 177.300 0.092 0.000 1.187 226 P CA -0.021 63.119 63.100 0.067 0.000 0.766 226 P CB 0.278 32.009 31.700 0.051 0.000 0.820 227 L N 2.794 124.075 121.223 0.097 0.000 2.426 227 L HA 0.173 nan 4.340 nan 0.000 0.271 227 L C -0.695 176.247 176.870 0.120 0.000 1.169 227 L CA -2.354 52.553 54.840 0.112 0.000 0.836 227 L CB -0.442 41.676 42.059 0.100 0.000 1.112 227 L HN 0.249 8.531 8.230 0.087 0.000 0.465 228 P HA 0.377 nan 4.420 nan 0.000 0.275 228 P C -1.481 175.874 177.300 0.092 0.000 1.266 228 P CA -0.865 62.304 63.100 0.115 0.000 0.793 228 P CB 0.774 32.525 31.700 0.085 0.000 1.074 229 K N -1.828 118.592 120.400 0.032 0.000 2.270 229 K HA 0.452 nan 4.320 nan 0.000 0.255 229 K C -1.582 174.951 176.600 -0.111 0.000 0.936 229 K CA -2.265 54.028 56.287 0.010 0.000 0.809 229 K CB 2.466 34.973 32.500 0.012 0.000 1.131 229 K HN 0.485 8.636 8.250 0.014 0.107 0.427 230 L N 2.582 123.692 121.223 -0.189 0.000 2.275 230 L HA 0.543 nan 4.340 nan 0.000 0.288 230 L C -0.762 175.968 176.870 -0.233 0.000 1.046 230 L CA -0.958 53.639 54.840 -0.406 0.000 0.805 230 L CB 1.035 42.599 42.059 -0.825 0.000 1.193 230 L HN 0.387 8.567 8.230 -0.084 0.000 0.426 231 I N 6.755 127.214 120.570 -0.186 0.000 2.389 231 I HA 0.261 nan 4.170 nan 0.000 0.288 231 I C -1.518 174.536 176.117 -0.106 0.000 0.999 231 I CA -2.200 59.034 61.300 -0.109 0.000 1.129 231 I CB 1.683 39.632 38.000 -0.086 0.000 1.288 231 I HN 0.943 9.024 8.210 -0.215 0.000 0.444 232 I N 6.850 127.373 120.570 -0.077 0.000 2.331 232 I HA 0.024 nan 4.170 nan 0.000 0.292 232 I C -0.119 175.931 176.117 -0.111 0.000 0.998 232 I CA -0.186 61.047 61.300 -0.112 0.000 1.267 232 I CB 0.770 38.755 38.000 -0.026 0.000 1.386 232 I HN 0.268 8.450 8.210 -0.048 0.000 0.476 233 K N 6.285 126.588 120.400 -0.162 0.000 2.417 233 K HA -0.046 nan 4.320 nan 0.000 0.196 233 K C -0.864 175.667 176.600 -0.115 0.000 1.023 233 K CA 0.252 56.466 56.287 -0.122 0.000 1.122 233 K CB 0.655 33.078 32.500 -0.128 0.000 0.850 233 K HN 0.623 8.729 8.250 -0.241 0.000 0.521 234 R N -1.434 118.990 120.500 -0.127 0.000 2.634 234 R HA 0.077 nan 4.340 nan 0.000 0.263 234 R C -2.571 173.644 176.300 -0.141 0.000 1.060 234 R CA -0.533 55.486 56.100 -0.136 0.000 0.898 234 R CB 2.607 32.803 30.300 -0.175 0.000 1.253 234 R HN -0.654 7.476 8.270 -0.121 0.068 0.461 235 K N 4.774 125.092 120.400 -0.137 0.000 2.354 235 K HA 0.311 nan 4.320 nan 0.000 0.257 235 K C -2.309 174.145 176.600 -0.245 0.000 1.062 235 K CA -2.212 53.986 56.287 -0.148 0.000 0.971 235 K CB 1.096 33.553 32.500 -0.072 0.000 1.305 235 K HN 0.254 8.435 8.250 -0.116 0.000 0.449 236 P HA 0.060 nan 4.420 nan 0.000 0.273 236 P C -0.945 176.210 177.300 -0.241 0.000 1.250 236 P CA -0.467 62.395 63.100 -0.398 0.000 0.793 236 P CB 0.751 32.055 31.700 -0.661 0.000 1.011 237 E N -0.743 119.364 120.200 -0.154 0.000 2.208 237 E HA -0.087 nan 4.350 nan 0.000 0.193 237 E C -0.389 176.172 176.600 -0.066 0.000 0.988 237 E CA 1.747 58.096 56.400 -0.084 0.000 0.828 237 E CB 0.416 30.088 29.700 -0.047 0.000 0.763 237 E HN 0.506 8.777 8.360 -0.147 0.000 0.478 238 S N -5.186 110.468 115.700 -0.077 0.000 2.618 238 S HA 0.188 nan 4.470 nan 0.000 0.277 238 S C 0.422 174.966 174.600 -0.094 0.000 1.138 238 S CA -1.161 57.007 58.200 -0.054 0.000 0.844 238 S CB 2.606 65.844 63.200 0.064 0.000 1.127 238 S HN -0.664 7.555 8.310 -0.116 0.021 0.474 239 I N 0.569 121.034 120.570 -0.175 0.000 2.756 239 I HA -0.173 nan 4.170 nan 0.000 0.262 239 I C -0.338 175.738 176.117 -0.068 0.000 1.225 239 I CA 1.742 63.009 61.300 -0.055 0.000 1.472 239 I CB 0.073 37.897 38.000 -0.293 0.000 1.094 239 I HN 0.633 8.686 8.210 -0.263 0.000 0.454 240 F N -2.192 117.877 119.950 0.198 0.000 2.797 240 F HA -0.053 nan 4.527 nan 0.000 0.302 240 F C 0.526 176.410 175.800 0.141 0.000 1.130 240 F CA 0.597 58.699 58.000 0.170 0.000 1.387 240 F CB -0.391 38.677 39.000 0.114 0.000 1.107 240 F HN -0.681 7.431 8.300 -0.230 0.051 0.577 241 D N -1.274 119.246 120.400 0.200 0.000 2.395 241 D HA 0.173 nan 4.640 nan 0.000 0.213 241 D C -1.537 174.765 176.300 0.004 0.000 1.110 241 D CA 0.541 54.582 54.000 0.067 0.000 0.835 241 D CB 0.915 41.684 40.800 -0.052 0.000 0.965 241 D HN -0.551 7.708 8.370 0.139 0.194 0.505 242 Y N -1.086 119.262 120.300 0.080 0.000 2.300 242 Y HA -0.004 nan 4.550 nan 0.000 0.328 242 Y C -0.580 175.383 175.900 0.105 0.000 1.270 242 Y CA 0.769 58.894 58.100 0.042 0.000 1.352 242 Y CB 1.234 39.759 38.460 0.109 0.000 1.286 242 Y HN -0.810 7.726 8.280 0.427 0.000 0.536 243 R N -2.407 118.229 120.500 0.227 0.000 2.836 243 R HA 0.384 nan 4.340 nan 0.000 0.269 243 R C -0.159 176.310 176.300 0.282 0.000 1.010 243 R CA -2.236 54.019 56.100 0.258 0.000 0.930 243 R CB 2.787 33.192 30.300 0.174 0.000 1.218 243 R HN 0.289 8.893 8.270 0.113 -0.266 0.473 244 F N 2.987 123.047 119.950 0.183 0.000 2.115 244 F HA -0.453 nan 4.527 nan 0.000 0.300 244 F C 1.047 176.930 175.800 0.139 0.000 1.092 244 F CA 3.602 61.685 58.000 0.139 0.000 1.245 244 F CB -0.037 38.978 39.000 0.026 0.000 0.995 244 F HN 0.821 9.408 8.300 0.478 0.000 0.481 245 E N -3.343 116.909 120.200 0.086 0.000 2.418 245 E HA -0.257 nan 4.350 nan 0.000 0.197 245 E C 1.526 178.018 176.600 -0.180 0.000 1.026 245 E CA 2.510 58.880 56.400 -0.051 0.000 0.862 245 E CB -1.232 28.493 29.700 0.042 0.000 0.799 245 E HN 0.230 8.704 8.360 0.223 0.019 0.518 246 D N -1.222 119.000 120.400 -0.297 0.000 2.347 246 D HA -0.070 nan 4.640 nan 0.000 0.215 246 D C -0.325 175.599 176.300 -0.626 0.000 0.976 246 D CA 2.098 55.808 54.000 -0.483 0.000 0.884 246 D CB 0.308 40.733 40.800 -0.625 0.000 0.915 246 D HN -0.087 7.965 8.370 -0.246 0.170 0.526 247 F N -2.585 117.210 119.950 -0.258 0.000 2.450 247 F HA 0.463 nan 4.527 nan 0.000 0.332 247 F C -0.870 174.717 175.800 -0.354 0.000 1.093 247 F CA -1.002 56.799 58.000 -0.331 0.000 1.003 247 F CB 1.904 40.643 39.000 -0.435 0.000 1.151 247 F HN -0.769 7.277 8.300 -0.315 0.064 0.474 248 E N 3.153 123.276 120.200 -0.129 0.000 2.260 248 E HA 0.307 nan 4.350 nan 0.000 0.266 248 E C -2.068 174.418 176.600 -0.189 0.000 0.887 248 E CA -1.856 54.452 56.400 -0.155 0.000 0.777 248 E CB 3.025 32.654 29.700 -0.119 0.000 1.205 248 E HN 0.635 8.928 8.360 -0.111 0.000 0.414 249 I N 5.456 125.908 120.570 -0.197 0.000 2.359 249 I HA 0.447 nan 4.170 nan 0.000 0.294 249 I C -0.472 175.590 176.117 -0.093 0.000 0.987 249 I CA -1.090 60.085 61.300 -0.208 0.000 1.225 249 I CB 0.961 38.803 38.000 -0.264 0.000 1.366 249 I HN 0.310 8.416 8.210 -0.174 0.000 0.466 250 E N 5.429 125.590 120.200 -0.064 0.000 2.212 250 E HA 0.310 nan 4.350 nan 0.000 0.268 250 E C -0.096 176.523 176.600 0.032 0.000 0.902 250 E CA -1.484 54.908 56.400 -0.013 0.000 0.779 250 E CB 2.758 32.446 29.700 -0.021 0.000 1.172 250 E HN 0.711 9.018 8.360 -0.089 0.000 0.409 251 G N 3.187 112.018 108.800 0.052 0.000 2.225 251 G HA2 -0.420 nan 3.960 nan 0.000 0.264 251 G HA3 -0.420 nan 3.960 nan 0.000 0.264 251 G C -1.490 173.489 174.900 0.130 0.000 1.060 251 G CA 0.355 45.495 45.100 0.067 0.000 0.833 251 G HN 0.408 8.722 8.290 0.040 0.000 0.498 252 Y N -0.297 119.994 120.300 -0.016 0.000 2.454 252 Y HA 0.115 nan 4.550 nan 0.000 0.345 252 Y C -1.625 174.263 175.900 -0.019 0.000 0.970 252 Y CA -2.334 55.758 58.100 -0.013 0.000 1.204 252 Y CB 0.299 38.749 38.460 -0.016 0.000 1.122 252 Y HN -0.541 7.853 8.280 0.190 0.000 0.514 253 D N 9.487 129.755 120.400 -0.221 0.000 2.456 253 D HA 0.411 nan 4.640 nan 0.000 0.287 253 D C -2.241 173.814 176.300 -0.410 0.000 1.186 253 D CA -3.863 49.958 54.000 -0.298 0.000 0.916 253 D CB 0.850 41.558 40.800 -0.152 0.000 1.029 253 D HN 0.234 8.560 8.370 -0.072 0.000 0.498 254 P HA 0.288 nan 4.420 nan 0.000 0.278 254 P C -0.834 176.305 177.300 -0.268 0.000 1.266 254 P CA -0.985 61.853 63.100 -0.436 0.000 0.807 254 P CB 1.756 33.099 31.700 -0.596 0.000 1.094 255 H N 0.256 119.261 119.070 -0.110 0.000 2.597 255 H HA 0.100 nan 4.556 nan 0.000 0.370 255 H C -1.359 173.938 175.328 -0.050 0.000 1.281 255 H CA -0.141 55.874 56.048 -0.055 0.000 1.422 255 H CB -0.490 29.262 29.762 -0.017 0.000 1.524 255 H HN 0.305 8.630 8.280 0.074 0.000 0.607 256 P HA -0.104 nan 4.420 nan 0.000 0.266 256 P C -0.801 176.536 177.300 0.062 0.000 1.193 256 P CA 0.415 63.553 63.100 0.063 0.000 0.770 256 P CB 0.601 32.341 31.700 0.066 0.000 0.836 257 G N 0.972 109.797 108.800 0.042 0.000 2.594 257 G HA2 0.026 nan 3.960 nan 0.000 0.243 257 G HA3 0.026 nan 3.960 nan 0.000 0.243 257 G C -1.096 173.846 174.900 0.069 0.000 1.229 257 G CA -0.658 44.465 45.100 0.037 0.000 0.843 257 G HN 0.077 8.390 8.290 0.038 0.000 0.578 258 I N -0.104 120.530 120.570 0.106 0.000 2.478 258 I HA 0.046 nan 4.170 nan 0.000 0.287 258 I C -0.729 175.485 176.117 0.163 0.000 1.042 258 I CA -0.841 60.551 61.300 0.154 0.000 1.067 258 I CB 3.274 41.442 38.000 0.280 0.000 1.233 258 I HN 0.124 8.390 8.210 0.094 0.000 0.431 259 K N 5.764 126.211 120.400 0.078 0.000 2.174 259 K HA 0.204 nan 4.320 nan 0.000 0.275 259 K C -1.564 175.023 176.600 -0.021 0.000 1.015 259 K CA -0.806 55.509 56.287 0.048 0.000 0.933 259 K CB 0.855 33.371 32.500 0.026 0.000 1.025 259 K HN 0.030 8.311 8.250 0.051 0.000 0.463 260 A N 3.801 126.596 122.820 -0.043 0.000 2.488 260 A HA 0.360 nan 4.320 nan 0.000 0.298 260 A C -2.618 174.940 177.584 -0.043 0.000 1.044 260 A CA -1.788 50.140 52.037 -0.181 0.000 0.693 260 A CB 1.078 19.713 19.000 -0.609 0.000 1.272 260 A HN 0.102 8.258 8.150 0.010 0.000 0.402 261 P HA 0.041 nan 4.420 nan 0.000 0.271 261 P C -1.239 176.140 177.300 0.132 0.000 1.216 261 P CA -0.321 62.822 63.100 0.071 0.000 0.771 261 P CB 1.248 32.977 31.700 0.048 0.000 0.864 262 V N 1.627 121.581 119.914 0.066 0.000 2.583 262 V HA 0.110 nan 4.120 nan 0.000 0.287 262 V C -0.919 175.164 176.094 -0.018 0.000 1.051 262 V CA -1.202 61.139 62.300 0.067 0.000 1.010 262 V CB 1.691 33.593 31.823 0.132 0.000 0.988 262 V HN 0.094 8.305 8.190 0.036 0.000 0.478 263 A N 7.516 130.233 122.820 -0.171 0.000 2.328 263 A HA 0.260 nan 4.320 nan 0.000 0.284 263 A C -0.780 176.828 177.584 0.041 0.000 1.160 263 A CA -0.150 51.765 52.037 -0.203 0.000 0.818 263 A CB 0.653 19.295 19.000 -0.597 0.000 1.087 263 A HN 0.101 8.098 8.150 -0.255 0.000 0.504 264 I N 0.000 120.617 120.570 0.078 0.000 2.984 264 I HA 0.000 nan 4.170 nan 0.000 0.288 264 I CA 0.000 61.412 61.300 0.186 0.000 1.566 264 I CB 0.000 37.946 38.000 -0.089 0.000 1.214 264 I HN 0.000 8.221 8.210 0.018 0.000 0.494