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 1qvy_1_B DATA FIRST_RESID 67 DATA SEQUENCE VPNVVVTGLT LVCSSAPGPL ELDLTGDLES FKKQSFVLKE GVEYRIKISF DATA SEQUENCE RVNREIVSGM KYIQHTYRKG VKIDKTDYMV GSYGPRAEEY EFLTPVEEAP DATA SEQUENCE KGMLARGSYS IKSRFTDDDK TDHLSWEWNL TIRRDWKD 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 67 V HA 0.000 nan 4.120 nan 0.000 0.244 67 V C 0.000 176.119 176.094 0.041 0.000 1.182 67 V CA 0.000 62.318 62.300 0.030 0.000 1.235 67 V CB 0.000 31.836 31.823 0.022 0.000 1.184 68 P HA 0.285 nan 4.420 nan 0.000 0.270 68 P C 0.795 178.136 177.300 0.069 0.000 1.223 68 P CA -0.204 62.938 63.100 0.070 0.000 0.785 68 P CB 0.693 32.448 31.700 0.092 0.000 0.923 69 N N 0.409 119.156 118.700 0.078 0.000 2.058 69 N HA -0.088 4.652 4.740 0.000 0.000 0.191 69 N C -0.143 175.414 175.510 0.078 0.000 1.037 69 N CA 1.083 54.178 53.050 0.076 0.000 0.848 69 N CB -0.188 38.347 38.487 0.081 0.000 1.021 69 N HN 0.149 nan 8.380 nan 0.000 0.422 70 V N 1.218 121.174 119.914 0.070 0.000 2.394 70 V HA 0.401 4.521 4.120 0.000 0.000 0.282 70 V C -0.599 175.546 176.094 0.084 0.000 1.031 70 V CA -0.718 61.608 62.300 0.043 0.000 0.881 70 V CB 1.555 33.248 31.823 -0.218 0.000 0.982 70 V HN -0.070 nan 8.190 nan 0.000 0.451 71 V N 5.856 125.822 119.914 0.087 0.000 2.443 71 V HA 0.367 4.487 4.120 0.000 0.000 0.293 71 V C -0.162 175.948 176.094 0.026 0.000 1.021 71 V CA -0.659 61.675 62.300 0.058 0.000 0.848 71 V CB 2.053 33.894 31.823 0.031 0.000 0.998 71 V HN 0.602 nan 8.190 nan 0.000 0.424 72 V N 4.733 124.633 119.914 -0.024 0.000 2.488 72 V HA 0.246 4.366 4.120 0.000 0.000 0.277 72 V C 1.362 177.347 176.094 -0.181 0.000 1.046 72 V CA 0.675 62.876 62.300 -0.164 0.000 0.986 72 V CB 1.218 32.892 31.823 -0.249 0.000 0.989 72 V HN 1.075 nan 8.190 nan 0.000 0.475 73 T N 0.819 115.257 114.554 -0.194 0.000 3.000 73 T HA 0.422 4.772 4.350 0.000 0.000 0.248 73 T C 0.682 175.247 174.700 -0.225 0.000 1.034 73 T CA 0.497 62.493 62.100 -0.174 0.000 1.060 73 T CB 0.649 69.438 68.868 -0.131 0.000 0.983 73 T HN 0.986 nan 8.240 nan 0.000 0.482 74 G N 0.586 109.212 108.800 -0.290 0.000 2.673 74 G HA2 0.583 4.543 3.960 0.000 0.000 0.292 74 G HA3 0.583 4.543 3.960 0.000 0.000 0.292 74 G C -2.337 172.349 174.900 -0.357 0.000 1.450 74 G CA -0.918 43.998 45.100 -0.305 0.000 0.837 74 G HN 0.472 nan 8.290 nan 0.000 0.505 75 L N 0.608 121.610 121.223 -0.368 0.000 2.362 75 L HA 0.866 5.206 4.340 0.000 0.000 0.275 75 L C -0.547 176.167 176.870 -0.261 0.000 0.998 75 L CA -0.413 54.244 54.840 -0.305 0.000 0.820 75 L CB 2.295 44.142 42.059 -0.352 0.000 1.270 75 L HN 0.539 nan 8.230 nan 0.000 0.415 76 T N 5.522 119.945 114.554 -0.218 0.000 2.824 76 T HA 0.360 4.710 4.350 0.000 0.000 0.282 76 T C -0.611 173.966 174.700 -0.205 0.000 0.993 76 T CA -0.334 61.631 62.100 -0.225 0.000 0.967 76 T CB 1.625 70.388 68.868 -0.176 0.000 0.960 76 T HN 0.540 nan 8.240 nan 0.000 0.441 77 L N 4.529 125.574 121.223 -0.298 0.000 2.282 77 L HA 0.461 4.801 4.340 0.000 0.000 0.287 77 L C -0.655 176.146 176.870 -0.114 0.000 1.075 77 L CA -0.562 54.187 54.840 -0.153 0.000 0.839 77 L CB 0.207 42.127 42.059 -0.231 0.000 1.219 77 L HN 0.413 nan 8.230 nan 0.000 0.434 78 V N 4.861 124.767 119.914 -0.013 0.000 2.408 78 V HA 0.162 4.283 4.120 0.000 0.000 0.267 78 V C -0.006 176.124 176.094 0.059 0.000 1.047 78 V CA -0.285 62.004 62.300 -0.017 0.000 0.937 78 V CB 0.896 32.702 31.823 -0.028 0.000 0.999 78 V HN 0.869 nan 8.190 nan 0.000 0.472 79 C N 4.894 124.208 119.300 0.023 0.000 2.727 79 C HA 0.380 4.840 4.460 0.000 0.000 0.369 79 C C 1.526 176.523 174.990 0.011 0.000 1.067 79 C CA 0.021 59.091 59.018 0.087 0.000 1.273 79 C CB 0.945 28.780 27.740 0.159 0.000 1.778 79 C HN 1.019 nan 8.230 nan 0.000 0.467 80 S N 2.830 118.548 115.700 0.029 0.000 2.447 80 S HA -0.120 4.350 4.470 0.000 0.000 0.233 80 S C 1.419 176.001 174.600 -0.031 0.000 1.006 80 S CA 1.532 59.726 58.200 -0.011 0.000 0.957 80 S CB -0.238 62.966 63.200 0.006 0.000 0.773 80 S HN 1.392 nan 8.310 nan 0.000 0.507 81 S N 0.937 116.651 115.700 0.023 0.000 2.556 81 S HA 0.603 5.073 4.470 0.000 0.000 0.216 81 S C 0.698 175.097 174.600 -0.336 0.000 0.970 81 S CA -0.115 58.089 58.200 0.007 0.000 0.912 81 S CB -0.327 63.006 63.200 0.221 0.000 0.790 81 S HN 0.727 nan 8.310 nan 0.000 0.504 82 A N 3.333 125.823 122.820 -0.550 0.000 2.462 82 A HA 0.507 4.827 4.320 0.000 0.000 0.243 82 A C -0.638 176.456 177.584 -0.817 0.000 1.076 82 A CA -1.229 50.054 52.037 -1.256 0.000 0.773 82 A CB 0.121 18.691 19.000 -0.717 0.000 1.010 82 A HN 0.368 nan 8.150 nan 0.000 0.493 83 P HA 0.143 nan 4.420 nan 0.000 0.236 83 P C 0.544 177.676 177.300 -0.280 0.000 1.177 83 P CA 1.252 64.077 63.100 -0.459 0.000 0.773 83 P CB 0.335 31.803 31.700 -0.387 0.000 0.878 84 G N 0.441 109.073 108.800 -0.279 0.000 2.660 84 G HA2 0.504 4.464 3.960 0.000 0.000 0.290 84 G HA3 0.504 4.464 3.960 0.000 0.000 0.290 84 G C -3.252 171.536 174.900 -0.186 0.000 1.432 84 G CA -1.031 43.962 45.100 -0.178 0.000 0.807 84 G HN -0.221 nan 8.290 nan 0.000 0.485 85 P HA 0.348 nan 4.420 nan 0.000 0.271 85 P C -0.740 176.437 177.300 -0.204 0.000 1.218 85 P CA -0.134 62.866 63.100 -0.167 0.000 0.780 85 P CB 1.219 32.844 31.700 -0.124 0.000 0.901 86 L N 2.613 123.633 121.223 -0.340 0.000 2.384 86 L HA 0.374 4.714 4.340 0.000 0.000 0.261 86 L C 0.282 176.759 176.870 -0.656 0.000 1.024 86 L CA -0.232 54.187 54.840 -0.702 0.000 0.899 86 L CB 0.987 42.396 42.059 -1.084 0.000 1.243 86 L HN 0.228 nan 8.230 nan 0.000 0.449 87 E N 4.278 124.343 120.200 -0.224 0.000 2.248 87 E HA 0.578 4.928 4.350 0.000 0.000 0.267 87 E C -1.036 175.572 176.600 0.014 0.000 0.877 87 E CA -0.664 55.671 56.400 -0.108 0.000 0.759 87 E CB 3.428 33.067 29.700 -0.102 0.000 1.182 87 E HN 0.393 nan 8.360 nan 0.000 0.418 88 L N 1.828 122.957 121.223 -0.157 0.000 2.322 88 L HA 0.315 4.655 4.340 0.000 0.000 0.281 88 L C 0.043 176.732 176.870 -0.302 0.000 1.014 88 L CA -1.013 53.555 54.840 -0.453 0.000 0.815 88 L CB 1.374 42.923 42.059 -0.850 0.000 1.247 88 L HN 0.351 nan 8.230 nan 0.000 0.421 89 D N 3.618 123.946 120.400 -0.119 0.000 2.365 89 D HA 0.179 4.820 4.640 0.000 0.000 0.237 89 D C 0.557 176.889 176.300 0.054 0.000 1.190 89 D CA -0.015 53.973 54.000 -0.019 0.000 0.867 89 D CB 1.130 41.965 40.800 0.057 0.000 1.050 89 D HN 0.420 nan 8.370 nan 0.000 0.491 90 L N 3.019 124.169 121.223 -0.123 0.000 2.591 90 L HA 0.032 4.372 4.340 0.000 0.000 0.228 90 L C 2.081 178.901 176.870 -0.084 0.000 1.133 90 L CA 0.432 55.176 54.840 -0.159 0.000 0.880 90 L CB -0.175 41.580 42.059 -0.507 0.000 1.033 90 L HN 0.449 nan 8.230 nan 0.000 0.450 91 T N -3.728 110.797 114.554 -0.049 0.000 3.100 91 T HA 0.137 4.487 4.350 0.000 0.000 0.253 91 T C 1.118 175.813 174.700 -0.008 0.000 1.118 91 T CA 0.304 62.387 62.100 -0.029 0.000 1.058 91 T CB 0.084 68.932 68.868 -0.033 0.000 0.953 91 T HN 0.233 nan 8.240 nan 0.000 0.515 92 G N 0.962 109.773 108.800 0.019 0.000 2.531 92 G HA2 0.357 4.317 3.960 0.000 0.000 0.253 92 G HA3 0.357 4.317 3.960 0.000 0.000 0.253 92 G C -0.863 173.982 174.900 -0.092 0.000 1.439 92 G CA -0.531 44.563 45.100 -0.009 0.000 1.056 92 G HN 0.357 nan 8.290 nan 0.000 0.555 93 D N -0.152 120.135 120.400 -0.189 0.000 2.359 93 D HA 0.129 4.769 4.640 0.000 0.000 0.250 93 D C 1.610 177.583 176.300 -0.546 0.000 1.264 93 D CA -0.129 53.710 54.000 -0.267 0.000 0.911 93 D CB 0.307 40.974 40.800 -0.221 0.000 1.056 93 D HN 0.160 nan 8.370 nan 0.000 0.499 94 L N 2.809 123.838 121.223 -0.324 0.000 2.141 94 L HA -0.069 4.271 4.340 0.000 0.000 0.209 94 L C 2.051 178.763 176.870 -0.263 0.000 1.094 94 L CA 0.577 55.248 54.840 -0.283 0.000 0.763 94 L CB -0.253 41.851 42.059 0.075 0.000 0.908 94 L HN 0.391 nan 8.230 nan 0.000 0.437 95 E N 0.345 120.434 120.200 -0.185 0.000 2.110 95 E HA -0.181 4.169 4.350 0.000 0.000 0.193 95 E C 2.408 178.932 176.600 -0.127 0.000 0.988 95 E CA 1.591 57.932 56.400 -0.097 0.000 0.804 95 E CB -0.267 29.393 29.700 -0.067 0.000 0.745 95 E HN 0.545 nan 8.360 nan 0.000 0.458 96 S N 0.344 115.884 115.700 -0.267 0.000 2.419 96 S HA -0.127 4.343 4.470 0.000 0.000 0.233 96 S C 1.793 176.378 174.600 -0.026 0.000 1.016 96 S CA 0.642 58.735 58.200 -0.178 0.000 0.974 96 S CB -0.530 62.539 63.200 -0.218 0.000 0.786 96 S HN 0.084 nan 8.310 nan 0.000 0.492 97 F N 2.097 122.080 119.950 0.056 0.000 2.451 97 F HA 0.247 4.774 4.527 0.001 0.000 0.299 97 F C 2.218 178.066 175.800 0.080 0.000 1.101 97 F CA -0.020 58.022 58.000 0.070 0.000 1.436 97 F CB -0.718 38.362 39.000 0.135 0.000 1.074 97 F HN 0.226 nan 8.300 nan 0.000 0.553 98 K N 0.070 120.594 120.400 0.207 0.000 2.283 98 K HA -0.105 4.216 4.320 0.000 0.000 0.202 98 K C 1.611 178.260 176.600 0.082 0.000 1.048 98 K CA 0.824 57.188 56.287 0.128 0.000 0.948 98 K CB 0.022 32.564 32.500 0.070 0.000 0.742 98 K HN 0.064 nan 8.250 nan 0.000 0.458 99 K N 0.409 120.856 120.400 0.079 0.000 2.360 99 K HA 0.114 4.434 4.320 0.000 0.000 0.196 99 K C 0.451 177.086 176.600 0.059 0.000 1.049 99 K CA 0.344 56.663 56.287 0.052 0.000 1.049 99 K CB 0.664 33.186 32.500 0.036 0.000 0.881 99 K HN 0.234 nan 8.250 nan 0.000 0.542 100 Q N 0.246 120.096 119.800 0.083 0.000 2.249 100 Q HA 0.348 4.688 4.340 0.000 0.000 0.226 100 Q C -0.437 175.566 176.000 0.006 0.000 0.983 100 Q CA -0.256 55.577 55.803 0.051 0.000 0.930 100 Q CB 1.596 30.376 28.738 0.070 0.000 1.193 100 Q HN -0.135 nan 8.270 nan 0.000 0.508 101 S N -0.143 115.539 115.700 -0.030 0.000 2.537 101 S HA 0.544 5.014 4.470 0.000 0.000 0.271 101 S C -1.798 172.808 174.600 0.010 0.000 1.148 101 S CA -0.693 57.487 58.200 -0.032 0.000 0.868 101 S CB 0.594 63.829 63.200 0.058 0.000 1.115 101 S HN 0.372 nan 8.310 nan 0.000 0.461 102 F N 2.503 122.566 119.950 0.189 0.000 2.420 102 F HA 0.414 4.941 4.527 0.001 0.000 0.352 102 F C 0.502 176.392 175.800 0.151 0.000 1.108 102 F CA -0.916 57.183 58.000 0.165 0.000 1.162 102 F CB 0.983 40.097 39.000 0.190 0.000 1.118 102 F HN 0.211 nan 8.300 nan 0.000 0.510 103 V N 5.632 125.754 119.914 0.348 0.000 2.508 103 V HA 0.184 4.304 4.120 0.000 0.000 0.281 103 V C 0.081 176.342 176.094 0.278 0.000 1.041 103 V CA -0.382 62.069 62.300 0.252 0.000 1.016 103 V CB 1.137 33.103 31.823 0.239 0.000 0.984 103 V HN 0.557 nan 8.190 nan 0.000 0.478 104 L N 5.100 126.362 121.223 0.065 0.000 2.381 104 L HA 0.500 4.840 4.340 0.000 0.000 0.274 104 L C 0.088 176.687 176.870 -0.451 0.000 0.988 104 L CA -0.748 54.019 54.840 -0.122 0.000 0.824 104 L CB 1.753 43.727 42.059 -0.141 0.000 1.263 104 L HN 0.638 nan 8.230 nan 0.000 0.410 105 K N 4.093 123.841 120.400 -1.087 0.000 2.401 105 K HA 0.070 4.390 4.320 0.000 0.000 0.278 105 K C 0.066 176.398 176.600 -0.446 0.000 1.018 105 K CA -0.268 55.453 56.287 -0.943 0.000 0.981 105 K CB 0.635 32.235 32.500 -1.501 0.000 0.933 105 K HN 0.625 nan 8.250 nan 0.000 0.477 106 E N 2.986 123.020 120.200 -0.278 0.000 2.413 106 E HA 0.064 4.414 4.350 0.000 0.000 0.263 106 E C 0.633 177.170 176.600 -0.105 0.000 1.015 106 E CA 0.201 56.515 56.400 -0.143 0.000 0.916 106 E CB 0.430 30.079 29.700 -0.086 0.000 0.947 106 E HN 0.839 nan 8.360 nan 0.000 0.440 107 G N 1.669 110.443 108.800 -0.042 0.000 2.212 107 G HA2 -0.349 3.611 3.960 0.000 0.000 0.266 107 G HA3 -0.349 3.611 3.960 0.000 0.000 0.266 107 G C 0.392 175.314 174.900 0.036 0.000 0.978 107 G CA 0.271 45.371 45.100 0.001 0.000 0.632 107 G HN 1.165 nan 8.290 nan 0.000 0.537 108 V N -1.493 118.443 119.914 0.037 0.000 2.775 108 V HA 0.651 4.771 4.120 0.000 0.000 0.299 108 V C 0.536 176.753 176.094 0.205 0.000 1.062 108 V CA -0.928 61.440 62.300 0.114 0.000 1.063 108 V CB 1.357 33.271 31.823 0.151 0.000 0.994 108 V HN 0.334 nan 8.190 nan 0.000 0.483 109 E N 3.284 123.591 120.200 0.179 0.000 2.384 109 E HA 0.407 4.757 4.350 0.000 0.000 0.266 109 E C -0.982 175.782 176.600 0.273 0.000 1.012 109 E CA 0.183 56.684 56.400 0.169 0.000 0.901 109 E CB 0.854 30.608 29.700 0.090 0.000 0.967 109 E HN 0.869 nan 8.360 nan 0.000 0.435 110 Y N -0.153 120.182 120.300 0.057 0.000 2.689 110 Y HA 0.638 5.188 4.550 -0.000 0.000 0.333 110 Y C -1.145 174.781 175.900 0.043 0.000 1.208 110 Y CA -1.385 56.750 58.100 0.058 0.000 1.055 110 Y CB 1.155 39.668 38.460 0.088 0.000 1.304 110 Y HN 0.369 nan 8.280 nan 0.000 0.455 111 R N 1.238 121.759 120.500 0.036 0.000 2.764 111 R HA 0.698 5.038 4.340 0.000 0.000 0.270 111 R C -1.801 174.546 176.300 0.077 0.000 1.014 111 R CA -1.110 54.945 56.100 -0.075 0.000 0.904 111 R CB 2.209 32.454 30.300 -0.092 0.000 1.236 111 R HN 0.529 nan 8.270 nan 0.000 0.466 112 I N 1.487 122.076 120.570 0.032 0.000 2.404 112 I HA 0.352 4.522 4.170 0.000 0.000 0.293 112 I C -0.247 175.840 176.117 -0.049 0.000 0.992 112 I CA -0.639 60.704 61.300 0.072 0.000 1.149 112 I CB 1.497 39.638 38.000 0.235 0.000 1.315 112 I HN 0.524 nan 8.210 nan 0.000 0.446 113 K N 6.590 126.948 120.400 -0.070 0.000 2.307 113 K HA 0.543 4.863 4.320 0.000 0.000 0.263 113 K C -1.284 175.259 176.600 -0.095 0.000 0.973 113 K CA -0.578 55.655 56.287 -0.091 0.000 0.846 113 K CB 1.327 33.771 32.500 -0.094 0.000 1.100 113 K HN 0.355 nan 8.250 nan 0.000 0.438 114 I N 3.204 123.741 120.570 -0.055 0.000 2.339 114 I HA 0.209 4.379 4.170 0.000 0.000 0.290 114 I C -0.148 175.961 176.117 -0.014 0.000 0.994 114 I CA -0.491 60.741 61.300 -0.114 0.000 1.191 114 I CB 1.231 39.086 38.000 -0.242 0.000 1.343 114 I HN 0.532 nan 8.210 nan 0.000 0.458 115 S N 7.320 122.958 115.700 -0.103 0.000 2.508 115 S HA 0.817 5.287 4.470 0.000 0.000 0.284 115 S C -0.502 174.056 174.600 -0.071 0.000 1.192 115 S CA -0.429 57.714 58.200 -0.095 0.000 1.070 115 S CB 1.104 64.217 63.200 -0.146 0.000 1.004 115 S HN 0.464 nan 8.310 nan 0.000 0.493 116 F N -0.214 119.593 119.950 -0.239 0.000 2.693 116 F HA 0.693 5.220 4.527 0.000 0.000 0.309 116 F C -1.047 174.697 175.800 -0.092 0.000 1.129 116 F CA -1.380 56.471 58.000 -0.249 0.000 0.948 116 F CB 1.116 39.848 39.000 -0.447 0.000 1.315 116 F HN 0.322 nan 8.300 nan 0.000 0.447 117 R N 1.218 121.733 120.500 0.026 0.000 2.664 117 R HA 0.807 5.147 4.340 0.000 0.000 0.286 117 R C -1.666 174.745 176.300 0.184 0.000 0.967 117 R CA -1.353 54.751 56.100 0.006 0.000 0.933 117 R CB 2.492 32.779 30.300 -0.022 0.000 1.146 117 R HN 0.592 nan 8.270 nan 0.000 0.468 118 V N 3.216 123.255 119.914 0.207 0.000 2.326 118 V HA 0.141 4.261 4.120 0.000 0.000 0.281 118 V C 0.160 176.337 176.094 0.138 0.000 1.015 118 V CA -0.628 61.809 62.300 0.228 0.000 0.823 118 V CB 1.253 33.280 31.823 0.339 0.000 1.009 118 V HN 0.758 nan 8.190 nan 0.000 0.436 119 N N 2.892 121.647 118.700 0.093 0.000 2.368 119 N HA 0.105 4.845 4.740 0.000 0.000 0.176 119 N C 1.562 177.105 175.510 0.054 0.000 1.021 119 N CA 0.847 53.930 53.050 0.054 0.000 0.888 119 N CB 0.576 39.087 38.487 0.041 0.000 0.995 119 N HN 0.547 nan 8.380 nan 0.000 0.437 120 R N -0.468 120.072 120.500 0.067 0.000 2.663 120 R HA 0.146 4.486 4.340 0.000 0.000 0.199 120 R C -0.608 175.730 176.300 0.063 0.000 0.870 120 R CA 0.187 56.321 56.100 0.057 0.000 1.040 120 R CB 1.083 31.413 30.300 0.050 0.000 1.524 120 R HN 0.240 nan 8.270 nan 0.000 0.643 121 E N 0.252 120.498 120.200 0.076 0.000 2.352 121 E HA 0.206 4.556 4.350 0.000 0.000 0.280 121 E C -0.990 175.663 176.600 0.090 0.000 0.930 121 E CA -0.803 55.641 56.400 0.074 0.000 0.765 121 E CB 1.653 31.389 29.700 0.061 0.000 1.219 121 E HN 0.035 nan 8.360 nan 0.000 0.434 122 I N 2.776 123.397 120.570 0.084 0.000 2.845 122 I HA 0.028 4.198 4.170 0.000 0.000 0.296 122 I C -0.355 175.813 176.117 0.084 0.000 1.216 122 I CA -0.063 61.290 61.300 0.088 0.000 1.438 122 I CB 0.415 38.454 38.000 0.064 0.000 1.342 122 I HN 0.510 nan 8.210 nan 0.000 0.577 123 V N 3.743 123.716 119.914 0.099 0.000 2.960 123 V HA 0.814 4.934 4.120 0.000 0.000 0.315 123 V C -0.355 175.784 176.094 0.075 0.000 1.087 123 V CA -0.481 61.871 62.300 0.085 0.000 0.982 123 V CB 1.636 33.505 31.823 0.075 0.000 1.039 123 V HN 0.791 nan 8.190 nan 0.000 0.437 124 S N 0.711 116.444 115.700 0.054 0.000 2.618 124 S HA 0.768 5.238 4.470 0.000 0.000 0.277 124 S C 0.607 175.217 174.600 0.017 0.000 1.138 124 S CA 0.453 58.672 58.200 0.032 0.000 0.844 124 S CB 1.390 64.603 63.200 0.022 0.000 1.127 124 S HN 2.764 nan 8.310 nan 0.000 0.474 125 G N 2.133 110.932 108.800 -0.002 0.000 2.179 125 G HA2 -0.217 3.744 3.960 0.000 0.000 0.257 125 G HA3 -0.217 3.744 3.960 0.000 0.000 0.257 125 G C 0.125 174.992 174.900 -0.055 0.000 1.010 125 G CA 0.660 45.748 45.100 -0.021 0.000 0.736 125 G HN 0.570 nan 8.290 nan 0.000 0.513 126 M N -0.360 119.189 119.600 -0.085 0.000 2.240 126 M HA 0.450 4.930 4.480 0.000 0.000 0.333 126 M C 0.712 176.854 176.300 -0.263 0.000 1.110 126 M CA 0.484 55.652 55.300 -0.219 0.000 1.173 126 M CB 0.981 33.363 32.600 -0.363 0.000 1.458 126 M HN 0.491 nan 8.290 nan 0.000 0.458 127 K N 0.974 121.162 120.400 -0.352 0.000 2.533 127 K HA 0.506 4.826 4.320 0.000 0.000 0.272 127 K C -2.030 174.421 176.600 -0.248 0.000 0.985 127 K CA -1.007 55.127 56.287 -0.255 0.000 0.876 127 K CB 1.822 34.251 32.500 -0.119 0.000 1.452 127 K HN 0.547 nan 8.250 nan 0.000 0.439 128 Y N 1.979 122.177 120.300 -0.170 0.000 2.350 128 Y HA 0.568 5.118 4.550 0.000 0.000 0.338 128 Y C -1.449 174.578 175.900 0.213 0.000 0.961 128 Y CA -1.245 56.892 58.100 0.061 0.000 1.100 128 Y CB 1.207 39.783 38.460 0.193 0.000 1.179 128 Y HN 0.608 nan 8.280 nan 0.000 0.454 129 I N 6.052 126.381 120.570 -0.401 0.000 2.509 129 I HA 0.405 4.575 4.170 0.000 0.000 0.293 129 I C -0.916 174.898 176.117 -0.504 0.000 1.020 129 I CA -0.833 60.257 61.300 -0.350 0.000 1.088 129 I CB 2.067 39.913 38.000 -0.258 0.000 1.267 129 I HN 0.503 nan 8.210 nan 0.000 0.430 130 Q N 4.818 124.484 119.800 -0.223 0.000 2.325 130 Q HA 0.443 4.783 4.340 0.000 0.000 0.270 130 Q C -1.233 174.852 176.000 0.142 0.000 1.020 130 Q CA -0.598 55.166 55.803 -0.064 0.000 0.785 130 Q CB 2.277 31.090 28.738 0.124 0.000 1.259 130 Q HN 0.615 nan 8.270 nan 0.000 0.452 131 H N 1.184 120.224 119.070 -0.049 0.000 2.504 131 H HA 0.324 4.880 4.556 -0.000 0.000 0.322 131 H C -0.581 174.764 175.328 0.028 0.000 1.055 131 H CA -0.603 55.421 56.048 -0.040 0.000 1.231 131 H CB 1.453 31.215 29.762 -0.001 0.000 1.417 131 H HN 0.397 nan 8.280 nan 0.000 0.472 132 T N 3.871 118.451 114.554 0.044 0.000 2.795 132 T HA 0.277 4.628 4.350 0.000 0.000 0.282 132 T C -0.830 173.870 174.700 0.001 0.000 0.980 132 T CA -0.512 61.639 62.100 0.085 0.000 1.012 132 T CB 0.487 69.395 68.868 0.067 0.000 0.936 132 T HN 0.328 nan 8.240 nan 0.000 0.457 133 Y N 1.222 121.533 120.300 0.018 0.000 2.536 133 Y HA 0.650 5.200 4.550 0.000 0.000 0.347 133 Y C 0.490 176.374 175.900 -0.027 0.000 1.000 133 Y CA -1.313 56.783 58.100 -0.006 0.000 1.051 133 Y CB 1.514 39.958 38.460 -0.027 0.000 1.259 133 Y HN 0.229 nan 8.280 nan 0.000 0.468 134 R N 1.633 122.175 120.500 0.069 0.000 2.502 134 R HA 0.295 4.635 4.340 0.000 0.000 0.300 134 R C -0.601 175.665 176.300 -0.058 0.000 0.984 134 R CA -0.940 55.091 56.100 -0.114 0.000 0.882 134 R CB 1.635 31.796 30.300 -0.230 0.000 1.180 134 R HN 0.752 nan 8.270 nan 0.000 0.444 135 K N 1.231 121.586 120.400 -0.076 0.000 3.071 135 K HA -0.283 4.037 4.320 0.000 0.000 0.262 135 K C 0.619 177.221 176.600 0.003 0.000 0.977 135 K CA 1.010 57.270 56.287 -0.044 0.000 0.721 135 K CB -1.139 31.327 32.500 -0.057 0.000 1.293 135 K HN 1.181 nan 8.250 nan 0.000 0.475 136 G N -1.446 107.380 108.800 0.044 0.000 2.176 136 G HA2 -0.310 3.650 3.960 0.000 0.000 0.253 136 G HA3 -0.310 3.650 3.960 0.000 0.000 0.253 136 G C 0.091 175.118 174.900 0.211 0.000 0.979 136 G CA 0.119 45.263 45.100 0.074 0.000 0.641 136 G HN 0.841 nan 8.290 nan 0.000 0.530 137 V N -2.198 117.828 119.914 0.187 0.000 2.628 137 V HA 0.809 4.929 4.120 0.000 0.000 0.306 137 V C 0.347 176.428 176.094 -0.021 0.000 1.045 137 V CA -1.243 61.132 62.300 0.125 0.000 0.905 137 V CB 1.849 33.686 31.823 0.024 0.000 0.997 137 V HN 0.403 nan 8.190 nan 0.000 0.436 138 K N 2.897 123.114 120.400 -0.306 0.000 2.416 138 K HA 0.367 4.687 4.320 0.000 0.000 0.283 138 K C 0.700 177.097 176.600 -0.338 0.000 1.037 138 K CA 0.228 56.089 56.287 -0.711 0.000 0.995 138 K CB 0.745 32.750 32.500 -0.824 0.000 0.938 138 K HN 0.903 nan 8.250 nan 0.000 0.475 139 I N -0.506 119.908 120.570 -0.259 0.000 4.181 139 I HA 0.364 4.534 4.170 0.000 0.000 0.331 139 I C -0.288 175.752 176.117 -0.129 0.000 1.312 139 I CA -0.334 60.886 61.300 -0.133 0.000 1.146 139 I CB 0.563 38.547 38.000 -0.027 0.000 1.074 139 I HN 0.449 nan 8.210 nan 0.000 0.402 140 D N 0.812 121.103 120.400 -0.182 0.000 2.803 140 D HA 0.411 5.051 4.640 0.000 0.000 0.218 140 D C -1.416 174.744 176.300 -0.234 0.000 1.245 140 D CA -0.537 53.370 54.000 -0.154 0.000 0.821 140 D CB 1.872 42.635 40.800 -0.063 0.000 1.626 140 D HN 0.049 nan 8.370 nan 0.000 0.487 141 K N 1.904 122.154 120.400 -0.251 0.000 2.376 141 K HA 0.657 4.977 4.320 0.000 0.000 0.257 141 K C -1.306 175.207 176.600 -0.144 0.000 0.939 141 K CA -0.786 55.336 56.287 -0.276 0.000 0.809 141 K CB 2.224 34.442 32.500 -0.471 0.000 1.121 141 K HN 0.314 nan 8.250 nan 0.000 0.425 142 T N 1.871 116.364 114.554 -0.101 0.000 2.928 142 T HA 0.274 4.624 4.350 0.000 0.000 0.296 142 T C -1.307 173.160 174.700 -0.388 0.000 1.000 142 T CA -0.873 61.063 62.100 -0.273 0.000 0.989 142 T CB 1.333 70.009 68.868 -0.321 0.000 1.005 142 T HN 0.367 nan 8.240 nan 0.000 0.442 143 D N 1.700 121.853 120.400 -0.411 0.000 2.185 143 D HA 0.483 5.123 4.640 0.000 0.000 0.247 143 D C -1.011 175.041 176.300 -0.413 0.000 1.027 143 D CA -0.168 53.643 54.000 -0.314 0.000 0.861 143 D CB 1.089 41.804 40.800 -0.142 0.000 1.202 143 D HN 0.433 nan 8.370 nan 0.000 0.453 144 Y N 0.755 121.109 120.300 0.089 0.000 2.326 144 Y HA 0.287 4.837 4.550 -0.000 0.000 0.329 144 Y C 0.482 176.439 175.900 0.095 0.000 0.973 144 Y CA -0.954 57.263 58.100 0.195 0.000 1.162 144 Y CB 1.447 40.172 38.460 0.442 0.000 1.147 144 Y HN 0.212 nan 8.280 nan 0.000 0.456 145 M N 3.224 122.952 119.600 0.213 0.000 2.239 145 M HA 0.166 4.646 4.480 0.000 0.000 0.348 145 M C -0.533 175.803 176.300 0.061 0.000 1.239 145 M CA 0.518 55.874 55.300 0.093 0.000 1.114 145 M CB 0.674 33.329 32.600 0.092 0.000 1.641 145 M HN 0.735 nan 8.290 nan 0.000 0.453 146 V N 3.395 123.236 119.914 -0.121 0.000 2.911 146 V HA 0.393 4.513 4.120 0.000 0.000 0.237 146 V C 1.103 177.244 176.094 0.078 0.000 1.156 146 V CA 1.029 63.211 62.300 -0.197 0.000 1.180 146 V CB -0.176 31.310 31.823 -0.562 0.000 0.932 146 V HN 1.216 nan 8.190 nan 0.000 0.483 147 G N 0.531 109.339 108.800 0.013 0.000 2.662 147 G HA2 -0.205 3.755 3.960 0.000 0.000 0.236 147 G HA3 -0.205 3.755 3.960 0.000 0.000 0.236 147 G C 0.073 175.006 174.900 0.055 0.000 1.212 147 G CA 0.167 45.284 45.100 0.028 0.000 0.968 147 G HN 0.837 nan 8.290 nan 0.000 0.576 148 S N -0.553 115.133 115.700 -0.024 0.000 2.500 148 S HA 0.822 5.292 4.470 0.000 0.000 0.301 148 S C -1.406 173.058 174.600 -0.227 0.000 1.092 148 S CA -0.434 57.751 58.200 -0.024 0.000 1.030 148 S CB 1.212 64.381 63.200 -0.051 0.000 1.031 148 S HN 0.841 nan 8.310 nan 0.000 0.483 149 Y N 1.099 121.369 120.300 -0.051 0.000 2.470 149 Y HA 0.561 5.111 4.550 0.000 0.000 0.341 149 Y C 0.766 176.661 175.900 -0.010 0.000 1.021 149 Y CA -0.737 57.284 58.100 -0.132 0.000 1.025 149 Y CB 2.139 40.427 38.460 -0.286 0.000 1.266 149 Y HN 0.829 nan 8.280 nan 0.000 0.448 150 G N 2.488 111.387 108.800 0.165 0.000 2.528 150 G HA2 0.541 4.501 3.960 0.000 0.000 0.289 150 G HA3 0.541 4.501 3.960 0.000 0.000 0.289 150 G C -2.837 172.238 174.900 0.291 0.000 1.192 150 G CA -1.777 43.436 45.100 0.189 0.000 0.921 150 G HN 0.304 nan 8.290 nan 0.000 0.512 151 P HA 0.268 nan 4.420 nan 0.000 0.275 151 P C -0.556 176.824 177.300 0.132 0.000 1.227 151 P CA -0.034 63.170 63.100 0.173 0.000 0.781 151 P CB 1.112 32.876 31.700 0.105 0.000 0.906 152 R N 0.570 121.110 120.500 0.065 0.000 2.712 152 R HA 0.660 5.000 4.340 0.000 0.000 0.272 152 R C 0.177 176.416 176.300 -0.102 0.000 1.032 152 R CA -0.856 55.221 56.100 -0.038 0.000 0.874 152 R CB 0.129 30.371 30.300 -0.096 0.000 1.256 152 R HN 0.182 nan 8.270 nan 0.000 0.468 153 A N 0.574 123.331 122.820 -0.105 0.000 1.898 153 A HA -0.074 4.247 4.320 0.000 0.000 0.216 153 A C 0.719 178.206 177.584 -0.161 0.000 1.181 153 A CA 1.339 53.313 52.037 -0.105 0.000 0.620 153 A CB -0.468 18.485 19.000 -0.079 0.000 0.819 153 A HN 0.710 nan 8.150 nan 0.000 0.442 154 E N 0.896 120.960 120.200 -0.226 0.000 2.313 154 E HA 0.205 4.555 4.350 0.000 0.000 0.276 154 E C -0.699 175.653 176.600 -0.414 0.000 1.031 154 E CA -0.416 55.823 56.400 -0.268 0.000 0.857 154 E CB 0.421 29.971 29.700 -0.249 0.000 1.040 154 E HN 0.503 nan 8.360 nan 0.000 0.408 155 E N 2.171 122.170 120.200 -0.335 0.000 2.467 155 E HA -0.075 4.275 4.350 0.000 0.000 0.264 155 E C -0.942 175.353 176.600 -0.508 0.000 1.020 155 E CA 0.644 56.811 56.400 -0.388 0.000 0.945 155 E CB 0.397 29.940 29.700 -0.261 0.000 0.942 155 E HN 0.337 nan 8.360 nan 0.000 0.449 156 Y N 1.010 120.970 120.300 -0.567 0.000 2.403 156 Y HA 0.249 4.799 4.550 -0.000 0.000 0.323 156 Y C 0.316 175.907 175.900 -0.515 0.000 1.226 156 Y CA -0.399 57.344 58.100 -0.594 0.000 1.235 156 Y CB 1.181 38.992 38.460 -1.082 0.000 1.248 156 Y HN 0.389 nan 8.280 nan 0.000 0.489 157 E N 1.694 121.884 120.200 -0.018 0.000 2.224 157 E HA 0.263 4.613 4.350 0.000 0.000 0.265 157 E C -1.831 174.907 176.600 0.230 0.000 0.878 157 E CA -0.733 55.699 56.400 0.054 0.000 0.759 157 E CB 1.973 31.672 29.700 -0.001 0.000 1.164 157 E HN 0.387 nan 8.360 nan 0.000 0.414 158 F N 4.114 124.161 119.950 0.162 0.000 2.427 158 F HA 0.442 4.969 4.527 0.000 0.000 0.346 158 F C -1.374 174.452 175.800 0.045 0.000 1.120 158 F CA -0.669 57.434 58.000 0.172 0.000 1.033 158 F CB 0.536 39.677 39.000 0.236 0.000 1.126 158 F HN 0.322 nan 8.300 nan 0.000 0.462 159 L N 5.596 126.362 121.223 -0.762 0.000 2.329 159 L HA 0.451 4.791 4.340 0.000 0.000 0.279 159 L C 0.321 176.640 176.870 -0.918 0.000 1.014 159 L CA -0.907 53.562 54.840 -0.618 0.000 0.814 159 L CB 2.094 43.956 42.059 -0.328 0.000 1.257 159 L HN 0.737 nan 8.230 nan 0.000 0.424 160 T N 0.258 114.472 114.554 -0.566 0.000 2.828 160 T HA 0.401 4.751 4.350 0.000 0.000 0.290 160 T C -2.478 172.065 174.700 -0.262 0.000 1.019 160 T CA -1.527 60.292 62.100 -0.468 0.000 1.031 160 T CB 0.776 69.324 68.868 -0.533 0.000 1.001 160 T HN 0.230 nan 8.240 nan 0.000 0.531 161 P HA 0.273 nan 4.420 nan 0.000 0.272 161 P C -0.334 176.911 177.300 -0.093 0.000 1.223 161 P CA -0.683 62.381 63.100 -0.059 0.000 0.784 161 P CB 0.255 31.978 31.700 0.038 0.000 0.923 162 V N 2.599 122.460 119.914 -0.088 0.000 2.617 162 V HA -0.006 4.114 4.120 0.000 0.000 0.304 162 V C 0.931 176.949 176.094 -0.127 0.000 1.040 162 V CA 0.783 63.014 62.300 -0.114 0.000 1.149 162 V CB -0.728 31.058 31.823 -0.061 0.000 0.914 162 V HN 0.689 nan 8.190 nan 0.000 0.487 163 E N 3.507 123.562 120.200 -0.242 0.000 2.369 163 E HA 0.647 4.997 4.350 0.000 0.000 0.270 163 E C -1.216 175.302 176.600 -0.137 0.000 0.909 163 E CA -1.061 55.216 56.400 -0.204 0.000 0.775 163 E CB 2.294 31.838 29.700 -0.260 0.000 1.270 163 E HN 0.614 nan 8.360 nan 0.000 0.445 164 E N 0.706 120.905 120.200 -0.002 0.000 2.174 164 E HA 0.429 4.779 4.350 0.000 0.000 0.282 164 E C -0.576 176.129 176.600 0.174 0.000 0.992 164 E CA -0.790 55.668 56.400 0.097 0.000 0.803 164 E CB 1.678 31.414 29.700 0.059 0.000 1.090 164 E HN 0.600 nan 8.360 nan 0.000 0.396 165 A N 5.269 128.262 122.820 0.288 0.000 2.520 165 A HA 0.187 4.507 4.320 0.000 0.000 0.235 165 A C -1.984 175.632 177.584 0.053 0.000 1.065 165 A CA -0.878 51.267 52.037 0.181 0.000 0.764 165 A CB -0.308 18.707 19.000 0.025 0.000 1.002 165 A HN 0.391 nan 8.150 nan 0.000 0.502 166 P HA 0.372 nan 4.420 nan 0.000 0.274 166 P C -0.768 176.537 177.300 0.008 0.000 1.256 166 P CA -0.280 62.826 63.100 0.011 0.000 0.795 166 P CB 0.754 32.462 31.700 0.014 0.000 1.038 167 K N -0.621 119.791 120.400 0.019 0.000 2.502 167 K HA 0.629 4.949 4.320 0.000 0.000 0.257 167 K C -1.037 175.574 176.600 0.018 0.000 0.938 167 K CA -0.335 55.957 56.287 0.009 0.000 0.819 167 K CB 1.545 34.044 32.500 -0.000 0.000 1.333 167 K HN 0.882 nan 8.250 nan 0.000 0.434 168 G N 2.108 110.916 108.800 0.012 0.000 2.484 168 G HA2 -0.106 3.854 3.960 0.000 0.000 0.685 168 G HA3 -0.106 3.854 3.960 0.000 0.000 0.685 168 G C 0.023 174.932 174.900 0.016 0.000 1.294 168 G CA -0.190 44.917 45.100 0.013 0.000 0.879 168 G HN 0.677 nan 8.290 nan 0.000 0.646 169 M N 0.385 119.991 119.600 0.009 0.000 2.088 169 M HA -0.050 4.430 4.480 0.000 0.000 0.256 169 M C 2.242 178.548 176.300 0.010 0.000 1.071 169 M CA 2.322 57.626 55.300 0.007 0.000 1.097 169 M CB -0.561 32.041 32.600 0.003 0.000 1.315 169 M HN 0.562 nan 8.290 nan 0.000 0.406 170 L N -0.395 120.835 121.223 0.012 0.000 2.376 170 L HA 0.074 4.414 4.340 0.000 0.000 0.219 170 L C 2.287 179.175 176.870 0.029 0.000 1.133 170 L CA 1.577 56.423 54.840 0.010 0.000 0.816 170 L CB -1.752 40.313 42.059 0.010 0.000 0.933 170 L HN 0.472 nan 8.230 nan 0.000 0.449 171 A N -1.335 121.520 122.820 0.059 0.000 2.169 171 A HA 0.090 4.410 4.320 0.000 0.000 0.210 171 A C 1.379 179.064 177.584 0.169 0.000 1.168 171 A CA -0.151 51.968 52.037 0.138 0.000 0.813 171 A CB -0.067 19.010 19.000 0.130 0.000 0.861 171 A HN 0.218 nan 8.150 nan 0.000 0.481 172 R N -0.634 119.916 120.500 0.083 0.000 2.679 172 R HA 0.454 4.794 4.340 0.000 0.000 0.269 172 R C 0.901 177.231 176.300 0.051 0.000 1.076 172 R CA 0.901 57.047 56.100 0.076 0.000 1.160 172 R CB 0.211 30.528 30.300 0.028 0.000 1.054 172 R HN 0.604 nan 8.270 nan 0.000 0.507 173 G N 0.164 109.003 108.800 0.065 0.000 2.447 173 G HA2 -0.210 3.750 3.960 0.000 0.000 0.220 173 G HA3 -0.210 3.750 3.960 0.000 0.000 0.220 173 G C -0.876 174.043 174.900 0.031 0.000 1.261 173 G CA -0.351 44.756 45.100 0.012 0.000 1.000 173 G HN 0.744 nan 8.290 nan 0.000 0.515 174 S N -0.764 114.892 115.700 -0.072 0.000 2.578 174 S HA 0.820 5.290 4.470 0.000 0.000 0.283 174 S C -0.929 173.549 174.600 -0.204 0.000 1.195 174 S CA -0.433 57.758 58.200 -0.015 0.000 1.050 174 S CB 1.765 64.960 63.200 -0.009 0.000 1.012 174 S HN 1.041 nan 8.310 nan 0.000 0.511 175 Y N 0.461 120.745 120.300 -0.026 0.000 2.477 175 Y HA 0.574 5.124 4.550 0.000 0.000 0.347 175 Y C 0.335 176.178 175.900 -0.094 0.000 0.981 175 Y CA -0.763 57.313 58.100 -0.040 0.000 1.033 175 Y CB 2.364 40.796 38.460 -0.047 0.000 1.245 175 Y HN 0.943 nan 8.280 nan 0.000 0.455 176 S N 2.124 117.856 115.700 0.055 0.000 2.537 176 S HA 0.879 5.349 4.470 0.000 0.000 0.301 176 S C -1.095 173.440 174.600 -0.108 0.000 1.092 176 S CA -0.624 57.530 58.200 -0.077 0.000 1.048 176 S CB 1.391 64.534 63.200 -0.096 0.000 1.053 176 S HN 0.422 nan 8.310 nan 0.000 0.501 177 I N 1.710 122.056 120.570 -0.374 0.000 2.447 177 I HA 0.367 4.537 4.170 0.000 0.000 0.287 177 I C -0.311 175.636 176.117 -0.285 0.000 1.023 177 I CA -0.400 60.658 61.300 -0.403 0.000 1.083 177 I CB 2.035 39.476 38.000 -0.933 0.000 1.245 177 I HN 0.617 nan 8.210 nan 0.000 0.434 178 K N 4.548 124.909 120.400 -0.065 0.000 2.264 178 K HA 0.518 4.838 4.320 0.000 0.000 0.277 178 K C -0.487 176.001 176.600 -0.186 0.000 1.067 178 K CA -0.327 55.904 56.287 -0.093 0.000 0.900 178 K CB 1.091 33.585 32.500 -0.011 0.000 1.124 178 K HN 0.498 nan 8.250 nan 0.000 0.469 179 S N 2.644 118.131 115.700 -0.356 0.000 2.508 179 S HA 0.423 4.893 4.470 0.000 0.000 0.284 179 S C -0.299 173.940 174.600 -0.603 0.000 1.192 179 S CA -0.742 57.098 58.200 -0.600 0.000 1.070 179 S CB 0.956 63.469 63.200 -1.145 0.000 1.004 179 S HN 0.446 nan 8.310 nan 0.000 0.493 180 R N 1.449 121.727 120.500 -0.369 0.000 2.538 180 R HA 0.354 4.694 4.340 0.000 0.000 0.292 180 R C -1.645 174.775 176.300 0.200 0.000 1.008 180 R CA -0.445 55.602 56.100 -0.087 0.000 0.896 180 R CB 1.715 31.942 30.300 -0.121 0.000 1.187 180 R HN 0.587 nan 8.270 nan 0.000 0.440 181 F N 2.414 122.527 119.950 0.271 0.000 2.385 181 F HA 0.405 4.932 4.527 -0.000 0.000 0.360 181 F C 0.232 176.154 175.800 0.203 0.000 1.122 181 F CA 0.368 58.556 58.000 0.314 0.000 1.090 181 F CB 1.392 40.611 39.000 0.365 0.000 1.150 181 F HN 0.452 nan 8.300 nan 0.000 0.472 182 T N 2.984 117.449 114.554 -0.149 0.000 2.606 182 T HA 0.500 4.850 4.350 0.000 0.000 0.289 182 T C -1.853 172.730 174.700 -0.194 0.000 1.113 182 T CA -0.164 61.839 62.100 -0.162 0.000 1.106 182 T CB 1.004 69.795 68.868 -0.127 0.000 1.611 182 T HN 0.691 nan 8.240 nan 0.000 0.471 183 D N -0.910 119.390 120.400 -0.166 0.000 2.779 183 D HA 0.350 4.990 4.640 0.000 0.000 0.331 183 D C -0.150 176.098 176.300 -0.088 0.000 1.331 183 D CA -0.407 53.526 54.000 -0.111 0.000 0.866 183 D CB -0.197 40.581 40.800 -0.037 0.000 1.409 183 D HN 0.317 nan 8.370 nan 0.000 0.486 184 D N -0.743 119.622 120.400 -0.059 0.000 2.263 184 D HA -0.053 4.587 4.640 0.000 0.000 0.208 184 D C 0.327 176.601 176.300 -0.043 0.000 0.971 184 D CA 0.945 54.918 54.000 -0.046 0.000 0.867 184 D CB -0.017 40.765 40.800 -0.030 0.000 0.929 184 D HN 0.349 nan 8.370 nan 0.000 0.492 185 D N 0.360 120.731 120.400 -0.047 0.000 2.328 185 D HA 0.008 4.648 4.640 0.000 0.000 0.221 185 D C 0.451 176.712 176.300 -0.066 0.000 1.072 185 D CA 0.041 54.014 54.000 -0.046 0.000 0.850 185 D CB 0.277 41.057 40.800 -0.034 0.000 0.922 185 D HN 0.206 nan 8.370 nan 0.000 0.516 186 K N 0.097 120.445 120.400 -0.086 0.000 3.069 186 K HA -0.124 4.196 4.320 0.000 0.000 0.267 186 K C -0.305 176.215 176.600 -0.134 0.000 1.082 186 K CA 0.413 56.641 56.287 -0.100 0.000 0.782 186 K CB -2.454 30.006 32.500 -0.067 0.000 1.230 186 K HN 0.130 nan 8.250 nan 0.000 0.488 187 T N 1.654 116.087 114.554 -0.203 0.000 2.902 187 T HA -0.026 4.324 4.350 0.000 0.000 0.301 187 T C 0.347 174.838 174.700 -0.349 0.000 1.012 187 T CA -0.040 61.887 62.100 -0.288 0.000 1.151 187 T CB 0.651 69.251 68.868 -0.447 0.000 0.946 187 T HN 0.105 nan 8.240 nan 0.000 0.542 188 D N 1.658 121.947 120.400 -0.185 0.000 2.517 188 D HA 0.061 4.701 4.640 0.000 0.000 0.220 188 D C 1.209 177.515 176.300 0.010 0.000 1.158 188 D CA -0.288 53.670 54.000 -0.070 0.000 0.992 188 D CB 0.004 40.806 40.800 0.004 0.000 1.058 188 D HN 0.505 nan 8.370 nan 0.000 0.516 189 H N 1.843 121.003 119.070 0.149 0.000 2.321 189 H HA 0.056 4.612 4.556 0.000 0.000 0.300 189 H C 0.472 175.947 175.328 0.245 0.000 1.087 189 H CA 0.809 56.983 56.048 0.210 0.000 1.319 189 H CB 0.249 30.196 29.762 0.309 0.000 1.379 189 H HN 0.302 nan 8.280 nan 0.000 0.501 190 L N -0.726 120.767 121.223 0.451 0.000 2.643 190 L HA 0.315 4.655 4.340 0.000 0.000 0.256 190 L C -1.212 175.988 176.870 0.551 0.000 0.931 190 L CA -0.274 54.830 54.840 0.441 0.000 0.895 190 L CB 2.249 44.549 42.059 0.403 0.000 1.430 190 L HN -0.140 nan 8.230 nan 0.000 0.419 191 S N 2.399 118.377 115.700 0.464 0.000 2.500 191 S HA 0.891 5.362 4.470 0.000 0.000 0.301 191 S C -1.730 173.180 174.600 0.518 0.000 1.092 191 S CA -0.389 58.016 58.200 0.342 0.000 1.030 191 S CB 1.337 64.629 63.200 0.154 0.000 1.031 191 S HN 0.674 nan 8.310 nan 0.000 0.483 192 W N 1.264 122.696 121.300 0.219 0.000 3.066 192 W HA 0.758 5.417 4.660 -0.000 0.000 0.330 192 W C -1.521 175.187 176.519 0.315 0.000 1.253 192 W CA -0.766 56.732 57.345 0.255 0.000 1.187 192 W CB 0.665 30.305 29.460 0.301 0.000 1.434 192 W HN 0.600 nan 8.180 nan 0.000 0.572 193 E N 2.480 122.941 120.200 0.435 0.000 2.248 193 E HA 0.563 4.913 4.350 0.000 0.000 0.267 193 E C -0.940 175.962 176.600 0.503 0.000 0.877 193 E CA -0.759 55.810 56.400 0.281 0.000 0.759 193 E CB 1.757 31.520 29.700 0.104 0.000 1.182 193 E HN 0.608 nan 8.360 nan 0.000 0.418 194 W N 2.553 123.964 121.300 0.186 0.000 3.018 194 W HA 0.558 5.218 4.660 -0.000 0.000 0.352 194 W C -1.515 175.066 176.519 0.104 0.000 1.230 194 W CA -0.834 56.612 57.345 0.169 0.000 1.162 194 W CB 0.465 30.055 29.460 0.218 0.000 1.483 194 W HN 0.364 nan 8.180 nan 0.000 0.584 195 N N 0.948 119.745 118.700 0.162 0.000 2.357 195 N HA 0.701 5.441 4.740 0.000 0.000 0.284 195 N C -1.793 173.793 175.510 0.128 0.000 1.236 195 N CA -0.685 52.364 53.050 -0.003 0.000 0.774 195 N CB 3.244 41.750 38.487 0.032 0.000 1.534 195 N HN 0.529 nan 8.380 nan 0.000 0.478 196 L N 0.151 121.434 121.223 0.100 0.000 2.401 196 L HA 0.579 4.919 4.340 0.000 0.000 0.266 196 L C -1.043 175.943 176.870 0.192 0.000 0.991 196 L CA -0.278 54.679 54.840 0.196 0.000 0.818 196 L CB 2.118 44.237 42.059 0.100 0.000 1.321 196 L HN 0.472 nan 8.230 nan 0.000 0.413 197 T N 5.412 120.071 114.554 0.176 0.000 2.815 197 T HA 0.500 4.850 4.350 0.000 0.000 0.289 197 T C -0.292 174.472 174.700 0.107 0.000 1.000 197 T CA -0.346 61.845 62.100 0.152 0.000 0.958 197 T CB 0.956 69.891 68.868 0.112 0.000 0.944 197 T HN 0.245 nan 8.240 nan 0.000 0.442 198 I N 4.380 125.029 120.570 0.132 0.000 2.371 198 I HA 0.413 4.583 4.170 0.000 0.000 0.290 198 I C 0.520 176.644 176.117 0.011 0.000 1.028 198 I CA -0.334 60.992 61.300 0.043 0.000 1.345 198 I CB 0.494 38.553 38.000 0.100 0.000 1.407 198 I HN 0.397 nan 8.210 nan 0.000 0.501 199 R N 5.252 125.711 120.500 -0.069 0.000 2.837 199 R HA 0.435 4.775 4.340 0.000 0.000 0.271 199 R C 0.885 177.108 176.300 -0.128 0.000 0.993 199 R CA -0.875 55.181 56.100 -0.073 0.000 0.931 199 R CB 1.534 31.797 30.300 -0.062 0.000 1.206 199 R HN 0.487 nan 8.270 nan 0.000 0.474 200 R N 0.163 120.609 120.500 -0.089 0.000 2.152 200 R HA -0.103 4.237 4.340 0.000 0.000 0.232 200 R C -0.004 176.203 176.300 -0.154 0.000 1.117 200 R CA 1.532 57.571 56.100 -0.101 0.000 0.981 200 R CB 0.025 30.294 30.300 -0.053 0.000 0.870 200 R HN 0.544 nan 8.270 nan 0.000 0.451 201 D N -3.222 117.084 120.400 -0.156 0.000 2.570 201 D HA 0.114 4.754 4.640 0.000 0.000 0.244 201 D C -0.306 175.907 176.300 -0.145 0.000 1.178 201 D CA -0.744 53.162 54.000 -0.156 0.000 0.881 201 D CB 0.688 41.476 40.800 -0.020 0.000 1.453 201 D HN -0.119 nan 8.370 nan 0.000 0.447 202 W N 0.929 122.241 121.300 0.020 0.000 2.425 202 W HA 0.064 4.724 4.660 -0.000 0.000 0.277 202 W C 1.890 178.425 176.519 0.026 0.000 1.231 202 W CA 1.010 58.368 57.345 0.021 0.000 1.248 202 W CB 0.237 29.706 29.460 0.015 0.000 1.117 202 W HN 0.469 nan 8.180 nan 0.000 0.568 203 K N -1.980 118.552 120.400 0.220 0.000 2.585 203 K HA 0.254 4.574 4.320 0.000 0.000 0.210 203 K C -0.567 176.086 176.600 0.089 0.000 1.504 203 K CA 0.321 56.694 56.287 0.142 0.000 1.029 203 K CB 0.705 33.283 32.500 0.129 0.000 1.332 203 K HN -0.144 nan 8.250 nan 0.000 0.569 204 D N 0.000 120.446 120.400 0.076 0.000 6.856 204 D HA 0.000 4.640 4.640 0.000 0.000 0.175 204 D CA 0.000 54.030 54.000 0.050 0.000 0.868 204 D CB 0.000 40.824 40.800 0.040 0.000 0.688 204 D HN 0.000 nan 8.370 nan 0.000 0.683