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 2a1i_1_A DATA FIRST_RESID 99 DATA SEQUENCE NSIIVSPRQR GNPVLKFVRN VPWEFGDVIP DYVLGQSTCA LFLSLRYHNL DATA SEQUENCE HPDYIHGRLQ SLGKNFALRV LLVQVDVKDP QQALKELAKM CILADCTLIL DATA SEQUENCE AWSPEEAGRY LETYKAYEQK PADLLMEKL 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 99 N HA 0.000 nan 4.740 nan 0.000 0.220 99 N C 0.000 175.538 175.510 0.046 0.000 1.280 99 N CA 0.000 53.070 53.050 0.033 0.000 0.885 99 N CB 0.000 38.498 38.487 0.018 0.000 1.341 100 S N 1.485 117.216 115.700 0.053 0.000 2.585 100 S HA 0.524 4.995 4.470 0.001 0.000 0.277 100 S C 0.457 175.124 174.600 0.111 0.000 1.241 100 S CA -0.444 57.801 58.200 0.075 0.000 1.041 100 S CB 1.386 64.618 63.200 0.053 0.000 0.987 100 S HN 0.139 nan 8.310 nan 0.000 0.512 101 I N 3.060 123.724 120.570 0.157 0.000 2.496 101 I HA 0.127 4.297 4.170 0.001 0.000 0.285 101 I C -0.373 175.863 176.117 0.200 0.000 1.080 101 I CA -0.181 61.229 61.300 0.183 0.000 1.404 101 I CB 0.338 38.462 38.000 0.208 0.000 1.403 101 I HN 0.334 nan 8.210 nan 0.000 0.539 102 I N 7.427 128.093 120.570 0.159 0.000 2.359 102 I HA 0.341 4.511 4.170 0.001 0.000 0.294 102 I C 0.019 176.191 176.117 0.091 0.000 0.987 102 I CA -0.600 60.783 61.300 0.137 0.000 1.225 102 I CB 1.348 39.419 38.000 0.118 0.000 1.366 102 I HN 0.130 nan 8.210 nan 0.000 0.466 103 V N 4.631 124.593 119.914 0.080 0.000 2.495 103 V HA 0.317 4.437 4.120 0.001 0.000 0.298 103 V C 0.438 176.575 176.094 0.071 0.000 1.031 103 V CA -0.761 61.483 62.300 -0.093 0.000 0.871 103 V CB 1.911 33.616 31.823 -0.197 0.000 0.988 103 V HN 0.871 nan 8.190 nan 0.000 0.432 104 S N 5.449 121.095 115.700 -0.091 0.000 2.549 104 S HA 0.219 4.690 4.470 0.001 0.000 0.283 104 S C -1.408 173.247 174.600 0.092 0.000 1.320 104 S CA -0.824 57.376 58.200 0.000 0.000 1.058 104 S CB 1.091 64.237 63.200 -0.090 0.000 0.882 104 S HN 0.619 nan 8.310 nan 0.000 0.498 105 P HA -0.044 nan 4.420 nan 0.000 0.223 105 P C 0.846 178.042 177.300 -0.173 0.000 1.144 105 P CA 0.942 63.903 63.100 -0.232 0.000 0.783 105 P CB 0.056 31.617 31.700 -0.233 0.000 0.771 106 R N -0.644 119.803 120.500 -0.089 0.000 2.237 106 R HA -0.057 4.283 4.340 0.001 0.000 0.219 106 R C 1.807 178.052 176.300 -0.091 0.000 1.080 106 R CA 0.770 56.821 56.100 -0.082 0.000 0.995 106 R CB -0.402 29.871 30.300 -0.045 0.000 0.875 106 R HN 0.257 nan 8.270 nan 0.000 0.462 107 Q N 0.515 120.268 119.800 -0.077 0.000 2.444 107 Q HA 0.016 4.356 4.340 0.001 0.000 0.206 107 Q C 0.225 176.237 176.000 0.020 0.000 0.948 107 Q CA 0.138 55.893 55.803 -0.080 0.000 0.946 107 Q CB 0.142 28.751 28.738 -0.215 0.000 1.027 107 Q HN 0.205 nan 8.270 nan 0.000 0.513 108 R N 0.021 120.542 120.500 0.034 0.000 2.502 108 R HA 0.122 4.462 4.340 0.001 0.000 0.292 108 R C 0.735 177.051 176.300 0.027 0.000 0.998 108 R CA 1.199 57.333 56.100 0.057 0.000 1.056 108 R CB -0.056 30.114 30.300 -0.217 0.000 0.939 108 R HN 0.389 nan 8.270 nan 0.000 0.411 109 G N 2.864 111.708 108.800 0.073 0.000 2.217 109 G HA2 -0.297 3.663 3.960 0.001 0.000 0.246 109 G HA3 -0.297 3.663 3.960 0.001 0.000 0.246 109 G C 0.015 174.910 174.900 -0.009 0.000 0.990 109 G CA 0.107 45.225 45.100 0.029 0.000 0.627 109 G HN 0.664 nan 8.290 nan 0.000 0.522 110 N N 1.918 120.584 118.700 -0.058 0.000 2.452 110 N HA 0.298 5.039 4.740 0.001 0.000 0.266 110 N C -0.360 175.084 175.510 -0.110 0.000 1.175 110 N CA -1.405 51.559 53.050 -0.144 0.000 0.945 110 N CB 1.473 39.779 38.487 -0.301 0.000 1.063 110 N HN 0.172 nan 8.380 nan 0.000 0.472 111 P HA -0.110 nan 4.420 nan 0.000 0.228 111 P C 1.348 178.699 177.300 0.085 0.000 1.151 111 P CA 0.452 63.572 63.100 0.033 0.000 0.770 111 P CB 0.428 32.196 31.700 0.113 0.000 0.786 112 V N 0.633 120.528 119.914 -0.031 0.000 2.324 112 V HA -0.251 3.870 4.120 0.001 0.000 0.250 112 V C 2.707 178.763 176.094 -0.062 0.000 1.060 112 V CA 1.687 63.974 62.300 -0.022 0.000 1.042 112 V CB -1.162 30.491 31.823 -0.284 0.000 0.650 112 V HN 0.080 nan 8.190 nan 0.000 0.450 113 L N -0.553 120.540 121.223 -0.218 0.000 2.127 113 L HA -0.211 4.130 4.340 0.001 0.000 0.211 113 L C 2.494 179.252 176.870 -0.188 0.000 1.089 113 L CA 1.548 56.146 54.840 -0.402 0.000 0.757 113 L CB -0.695 41.030 42.059 -0.557 0.000 0.899 113 L HN 0.336 nan 8.230 nan 0.000 0.434 114 K N -0.172 120.106 120.400 -0.204 0.000 2.209 114 K HA -0.131 4.189 4.320 0.001 0.000 0.204 114 K C 1.358 177.620 176.600 -0.563 0.000 1.048 114 K CA 1.315 57.360 56.287 -0.404 0.000 0.940 114 K CB -0.127 31.972 32.500 -0.667 0.000 0.729 114 K HN 0.257 nan 8.250 nan 0.000 0.451 115 F N 0.183 120.117 119.950 -0.027 0.000 2.664 115 F HA 0.093 4.621 4.527 0.002 0.000 0.303 115 F C 0.305 176.083 175.800 -0.037 0.000 1.092 115 F CA -0.404 57.580 58.000 -0.026 0.000 1.305 115 F CB 0.741 39.719 39.000 -0.038 0.000 1.054 115 F HN -0.331 nan 8.300 nan 0.000 0.565 116 V N 1.510 121.449 119.914 0.042 0.000 2.284 116 V HA 0.269 4.389 4.120 0.001 0.000 0.260 116 V C 0.676 176.862 176.094 0.153 0.000 1.084 116 V CA 0.072 62.401 62.300 0.048 0.000 0.894 116 V CB 0.706 32.466 31.823 -0.105 0.000 1.119 116 V HN 0.318 nan 8.190 nan 0.000 0.484 117 R N 1.899 122.464 120.500 0.108 0.000 2.453 117 R HA 0.256 4.596 4.340 0.001 0.000 0.233 117 R C 1.072 177.409 176.300 0.062 0.000 0.895 117 R CA 0.000 56.152 56.100 0.086 0.000 1.028 117 R CB 0.526 30.861 30.300 0.059 0.000 1.255 117 R HN 0.552 nan 8.270 nan 0.000 0.571 118 N N 0.515 119.249 118.700 0.057 0.000 2.205 118 N HA 0.063 4.804 4.740 0.001 0.000 0.201 118 N C -0.303 175.225 175.510 0.030 0.000 1.128 118 N CA 0.365 53.434 53.050 0.031 0.000 0.867 118 N CB 1.851 40.348 38.487 0.017 0.000 0.996 118 N HN -0.036 nan 8.380 nan 0.000 0.503 119 V N -1.315 118.634 119.914 0.058 0.000 2.925 119 V HA 0.622 4.742 4.120 0.001 0.000 0.311 119 V C -2.761 173.388 176.094 0.091 0.000 1.104 119 V CA -2.210 60.125 62.300 0.059 0.000 0.954 119 V CB 2.190 34.050 31.823 0.063 0.000 1.022 119 V HN -0.199 nan 8.190 nan 0.000 0.427 120 P HA 0.261 nan 4.420 nan 0.000 0.269 120 P C -0.904 176.471 177.300 0.126 0.000 1.215 120 P CA 0.086 63.197 63.100 0.018 0.000 0.780 120 P CB 0.559 32.242 31.700 -0.029 0.000 0.898 121 W N 1.143 122.408 121.300 -0.058 0.000 3.107 121 W HA 0.605 5.265 4.660 0.000 0.000 0.331 121 W C -1.321 175.117 176.519 -0.136 0.000 1.204 121 W CA -0.952 56.346 57.345 -0.079 0.000 1.184 121 W CB 1.530 30.943 29.460 -0.078 0.000 1.421 121 W HN 0.556 nan 8.180 nan 0.000 0.544 122 E N 1.047 121.304 120.200 0.096 0.000 2.392 122 E HA 0.486 4.836 4.350 0.001 0.000 0.279 122 E C -1.706 174.953 176.600 0.098 0.000 0.964 122 E CA -0.903 55.427 56.400 -0.116 0.000 0.777 122 E CB 2.063 31.711 29.700 -0.086 0.000 1.249 122 E HN 0.126 nan 8.360 nan 0.000 0.449 123 F N 0.870 120.963 119.950 0.240 0.000 2.506 123 F HA 0.531 5.057 4.527 -0.000 0.000 0.351 123 F C 1.181 177.035 175.800 0.089 0.000 1.136 123 F CA 1.292 59.397 58.000 0.176 0.000 1.298 123 F CB 1.235 40.317 39.000 0.137 0.000 1.145 123 F HN 0.663 nan 8.300 nan 0.000 0.593 124 G N 0.858 109.820 108.800 0.269 0.000 2.660 124 G HA2 0.342 4.303 3.960 0.001 0.000 0.290 124 G HA3 0.342 4.303 3.960 0.001 0.000 0.290 124 G C -1.996 172.973 174.900 0.115 0.000 1.432 124 G CA -0.820 44.373 45.100 0.156 0.000 0.807 124 G HN 0.437 nan 8.290 nan 0.000 0.485 125 D N 0.516 120.965 120.400 0.081 0.000 2.517 125 D HA 0.373 5.014 4.640 0.001 0.000 0.220 125 D C 0.490 176.828 176.300 0.063 0.000 1.158 125 D CA -0.042 53.992 54.000 0.058 0.000 0.992 125 D CB 0.225 41.050 40.800 0.042 0.000 1.058 125 D HN 0.537 nan 8.370 nan 0.000 0.516 126 V N 0.719 120.673 119.914 0.067 0.000 3.001 126 V HA 0.485 4.605 4.120 0.001 0.000 0.314 126 V C 1.270 177.408 176.094 0.073 0.000 1.099 126 V CA -0.835 61.519 62.300 0.088 0.000 0.989 126 V CB 1.753 33.637 31.823 0.103 0.000 1.040 126 V HN 0.218 nan 8.190 nan 0.000 0.434 127 I N 0.828 121.469 120.570 0.119 0.000 2.235 127 I HA 0.115 4.285 4.170 0.001 0.000 0.241 127 I C -1.151 174.996 176.117 0.050 0.000 1.085 127 I CA 0.369 61.727 61.300 0.096 0.000 1.378 127 I CB -0.662 37.418 38.000 0.133 0.000 1.076 127 I HN 0.563 nan 8.210 nan 0.000 0.415 128 P HA 0.028 nan 4.420 nan 0.000 0.274 128 P C -0.186 177.049 177.300 -0.108 0.000 1.260 128 P CA 0.143 63.185 63.100 -0.096 0.000 0.793 128 P CB 0.539 32.047 31.700 -0.319 0.000 1.048 129 D N -1.344 118.983 120.400 -0.122 0.000 2.183 129 D HA -0.044 4.597 4.640 0.001 0.000 0.203 129 D C 0.008 175.913 176.300 -0.659 0.000 0.969 129 D CA 1.779 55.603 54.000 -0.293 0.000 0.842 129 D CB -0.085 40.630 40.800 -0.141 0.000 0.957 129 D HN 0.426 nan 8.370 nan 0.000 0.484 130 Y N -0.474 119.771 120.300 -0.092 0.000 2.386 130 Y HA 0.373 4.923 4.550 0.000 0.000 0.334 130 Y C -0.378 175.433 175.900 -0.148 0.000 1.002 130 Y CA -0.975 57.069 58.100 -0.093 0.000 1.068 130 Y CB 2.089 40.495 38.460 -0.089 0.000 1.203 130 Y HN -0.418 nan 8.280 nan 0.000 0.443 131 V N 4.907 124.846 119.914 0.041 0.000 2.394 131 V HA 0.214 4.334 4.120 0.001 0.000 0.282 131 V C -0.156 175.991 176.094 0.089 0.000 1.031 131 V CA -0.407 61.902 62.300 0.015 0.000 0.881 131 V CB 1.469 33.369 31.823 0.128 0.000 0.982 131 V HN 0.643 nan 8.190 nan 0.000 0.451 132 L N 4.368 125.632 121.223 0.068 0.000 2.959 132 L HA 0.678 5.019 4.340 0.001 0.000 0.259 132 L C 0.763 177.710 176.870 0.128 0.000 1.185 132 L CA 0.564 55.464 54.840 0.101 0.000 0.998 132 L CB -0.050 42.057 42.059 0.082 0.000 1.337 132 L HN 0.928 nan 8.230 nan 0.000 0.555 133 G N -1.090 107.798 108.800 0.146 0.000 2.356 133 G HA2 0.021 3.982 3.960 0.001 0.000 0.300 133 G HA3 0.021 3.982 3.960 0.001 0.000 0.300 133 G C -0.015 175.001 174.900 0.193 0.000 1.331 133 G CA 0.008 45.200 45.100 0.152 0.000 0.905 133 G HN -0.074 nan 8.290 nan 0.000 0.587 134 Q N -0.593 119.297 119.800 0.150 0.000 2.112 134 Q HA -0.019 4.322 4.340 0.001 0.000 0.206 134 Q C 1.577 177.666 176.000 0.148 0.000 0.987 134 Q CA 2.670 58.548 55.803 0.125 0.000 0.858 134 Q CB -0.182 28.601 28.738 0.075 0.000 0.905 134 Q HN 0.525 nan 8.270 nan 0.000 0.420 135 S N -0.310 115.508 115.700 0.197 0.000 2.835 135 S HA 0.263 4.733 4.470 0.001 0.000 0.248 135 S C -1.386 173.422 174.600 0.346 0.000 1.070 135 S CA -0.438 57.911 58.200 0.248 0.000 1.090 135 S CB 0.869 64.133 63.200 0.106 0.000 0.978 135 S HN 0.261 nan 8.310 nan 0.000 0.510 136 T N 1.618 116.382 114.554 0.351 0.000 2.886 136 T HA 0.674 5.024 4.350 0.001 0.000 0.292 136 T C -0.511 174.130 174.700 -0.097 0.000 1.012 136 T CA -0.610 61.569 62.100 0.133 0.000 0.982 136 T CB 1.277 70.208 68.868 0.107 0.000 1.018 136 T HN 0.541 nan 8.240 nan 0.000 0.451 137 C N 0.537 119.629 119.300 -0.347 0.000 3.321 137 C HA 1.008 5.469 4.460 0.001 0.000 0.329 137 C C -1.024 173.754 174.990 -0.353 0.000 1.394 137 C CA -1.084 57.602 59.018 -0.552 0.000 1.291 137 C CB 0.603 27.468 27.740 -1.458 0.000 1.606 137 C HN 1.176 nan 8.230 nan 0.000 0.463 138 A N 1.227 123.914 122.820 -0.221 0.000 2.435 138 A HA 0.860 5.181 4.320 0.001 0.000 0.304 138 A C -1.554 176.029 177.584 -0.002 0.000 1.064 138 A CA -0.457 51.510 52.037 -0.117 0.000 0.727 138 A CB 1.148 20.105 19.000 -0.071 0.000 1.284 138 A HN 0.965 nan 8.150 nan 0.000 0.415 139 L N 1.050 122.270 121.223 -0.005 0.000 2.334 139 L HA 0.624 4.965 4.340 0.001 0.000 0.273 139 L C -0.648 176.307 176.870 0.142 0.000 1.013 139 L CA -0.508 54.373 54.840 0.068 0.000 0.816 139 L CB 1.258 43.314 42.059 -0.005 0.000 1.278 139 L HN 0.730 nan 8.230 nan 0.000 0.431 140 F N 3.728 123.728 119.950 0.083 0.000 2.443 140 F HA 0.699 5.227 4.527 0.001 0.000 0.335 140 F C -1.050 174.773 175.800 0.039 0.000 1.104 140 F CA -0.796 57.240 58.000 0.060 0.000 1.013 140 F CB 1.523 40.603 39.000 0.135 0.000 1.136 140 F HN 0.281 nan 8.300 nan 0.000 0.470 141 L N 5.391 126.099 121.223 -0.858 0.000 2.476 141 L HA 0.424 4.764 4.340 0.001 0.000 0.269 141 L C -1.000 175.415 176.870 -0.758 0.000 0.965 141 L CA -0.232 54.280 54.840 -0.547 0.000 0.845 141 L CB 1.816 43.764 42.059 -0.186 0.000 1.259 141 L HN 0.622 nan 8.230 nan 0.000 0.403 142 S N 4.850 120.295 115.700 -0.426 0.000 2.545 142 S HA 0.346 4.816 4.470 0.001 0.000 0.275 142 S C 1.294 175.899 174.600 0.007 0.000 1.299 142 S CA -0.497 57.608 58.200 -0.158 0.000 1.048 142 S CB 0.599 63.881 63.200 0.136 0.000 0.938 142 S HN 0.771 nan 8.310 nan 0.000 0.496 143 L N 4.007 125.211 121.223 -0.031 0.000 2.131 143 L HA -0.064 4.277 4.340 0.001 0.000 0.210 143 L C 2.890 179.827 176.870 0.110 0.000 1.092 143 L CA 1.237 56.103 54.840 0.043 0.000 0.759 143 L CB -0.465 41.579 42.059 -0.026 0.000 0.903 143 L HN 0.792 nan 8.230 nan 0.000 0.435 144 R N -0.378 120.180 120.500 0.096 0.000 2.073 144 R HA -0.252 4.089 4.340 0.001 0.000 0.234 144 R C 2.438 178.804 176.300 0.111 0.000 1.134 144 R CA 1.850 58.004 56.100 0.088 0.000 0.952 144 R CB -0.467 29.889 30.300 0.093 0.000 0.850 144 R HN 0.267 nan 8.270 nan 0.000 0.433 145 Y N 0.380 120.722 120.300 0.071 0.000 2.181 145 Y HA -0.276 4.275 4.550 0.000 0.000 0.288 145 Y C 2.396 178.384 175.900 0.145 0.000 1.146 145 Y CA 2.312 60.480 58.100 0.113 0.000 1.164 145 Y CB -0.414 38.098 38.460 0.086 0.000 0.982 145 Y HN 0.330 nan 8.280 nan 0.000 0.515 146 H N 0.166 119.357 119.070 0.201 0.000 2.387 146 H HA -0.198 4.359 4.556 0.000 0.000 0.299 146 H C 2.215 177.553 175.328 0.016 0.000 1.099 146 H CA 2.104 58.236 56.048 0.139 0.000 1.315 146 H CB -0.588 29.240 29.762 0.109 0.000 1.380 146 H HN 0.448 nan 8.280 nan 0.000 0.513 147 N N -0.216 118.426 118.700 -0.097 0.000 2.166 147 N HA -0.138 4.602 4.740 0.001 0.000 0.186 147 N C 1.508 176.868 175.510 -0.251 0.000 1.019 147 N CA 1.097 54.039 53.050 -0.181 0.000 0.856 147 N CB -0.006 38.431 38.487 -0.083 0.000 0.993 147 N HN 0.291 nan 8.380 nan 0.000 0.426 148 L N 0.502 121.532 121.223 -0.323 0.000 2.156 148 L HA -0.004 4.336 4.340 0.001 0.000 0.208 148 L C 0.243 176.641 176.870 -0.787 0.000 1.095 148 L CA 1.537 56.041 54.840 -0.560 0.000 0.770 148 L CB -0.838 40.812 42.059 -0.683 0.000 0.914 148 L HN 0.241 nan 8.230 nan 0.000 0.439 149 H N -1.317 117.545 119.070 -0.346 0.000 2.380 149 H HA 0.219 4.775 4.556 0.000 0.000 0.231 149 H C -1.645 173.610 175.328 -0.123 0.000 1.415 149 H CA -1.335 54.563 56.048 -0.249 0.000 1.433 149 H CB 0.416 29.942 29.762 -0.393 0.000 1.544 149 H HN -0.017 nan 8.280 nan 0.000 0.503 150 P HA -0.147 nan 4.420 nan 0.000 0.222 150 P C 0.470 177.767 177.300 -0.004 0.000 1.147 150 P CA 1.092 64.076 63.100 -0.194 0.000 0.790 150 P CB 0.632 32.216 31.700 -0.194 0.000 0.780 151 D N -1.954 118.495 120.400 0.081 0.000 2.350 151 D HA -0.051 4.589 4.640 0.001 0.000 0.213 151 D C 1.668 178.086 176.300 0.198 0.000 1.031 151 D CA 0.068 54.140 54.000 0.119 0.000 0.861 151 D CB -0.435 40.414 40.800 0.082 0.000 0.926 151 D HN 0.178 nan 8.370 nan 0.000 0.520 152 Y N 1.429 121.823 120.300 0.156 0.000 2.114 152 Y HA -0.222 4.329 4.550 0.001 0.000 0.284 152 Y C 2.074 178.083 175.900 0.182 0.000 1.143 152 Y CA 1.302 59.514 58.100 0.186 0.000 1.135 152 Y CB -0.262 38.369 38.460 0.285 0.000 0.980 152 Y HN -0.113 nan 8.280 nan 0.000 0.499 153 I N -0.023 120.604 120.570 0.096 0.000 2.439 153 I HA -0.175 3.995 4.170 0.001 0.000 0.251 153 I C 2.413 178.485 176.117 -0.075 0.000 1.139 153 I CA 1.766 63.012 61.300 -0.090 0.000 1.438 153 I CB -0.721 37.350 38.000 0.119 0.000 1.085 153 I HN 0.432 nan 8.210 nan 0.000 0.427 154 H N 0.038 119.083 119.070 -0.041 0.000 2.319 154 H HA -0.097 4.459 4.556 0.001 0.000 0.299 154 H C 2.237 177.520 175.328 -0.076 0.000 1.092 154 H CA 2.119 58.144 56.048 -0.038 0.000 1.302 154 H CB -0.703 29.061 29.762 0.002 0.000 1.373 154 H HN 0.329 nan 8.280 nan 0.000 0.497 155 G N -0.270 108.502 108.800 -0.047 0.000 2.418 155 G HA2 -0.314 3.647 3.960 0.001 0.000 0.217 155 G HA3 -0.314 3.647 3.960 0.001 0.000 0.217 155 G C 1.876 176.660 174.900 -0.192 0.000 1.158 155 G CA 0.786 45.821 45.100 -0.109 0.000 0.771 155 G HN 0.300 nan 8.290 nan 0.000 0.545 156 R N 0.145 120.465 120.500 -0.300 0.000 2.073 156 R HA 0.116 4.456 4.340 0.001 0.000 0.234 156 R C 2.596 178.782 176.300 -0.190 0.000 1.134 156 R CA 1.057 56.980 56.100 -0.295 0.000 0.952 156 R CB -0.883 29.121 30.300 -0.493 0.000 0.850 156 R HN 0.382 nan 8.270 nan 0.000 0.433 157 L N 0.159 121.265 121.223 -0.194 0.000 2.083 157 L HA -0.228 4.113 4.340 0.001 0.000 0.209 157 L C 2.205 178.983 176.870 -0.153 0.000 1.083 157 L CA 1.286 56.035 54.840 -0.152 0.000 0.752 157 L CB -0.322 41.647 42.059 -0.150 0.000 0.899 157 L HN 0.320 nan 8.230 nan 0.000 0.433 158 Q N -0.824 118.844 119.800 -0.220 0.000 2.119 158 Q HA -0.153 4.188 4.340 0.001 0.000 0.201 158 Q C 2.414 178.351 176.000 -0.106 0.000 0.972 158 Q CA 1.740 57.427 55.803 -0.193 0.000 0.847 158 Q CB -0.414 28.160 28.738 -0.274 0.000 0.903 158 Q HN 0.570 nan 8.270 nan 0.000 0.433 159 S N 0.149 115.793 115.700 -0.094 0.000 2.453 159 S HA -0.082 4.388 4.470 0.001 0.000 0.231 159 S C 1.895 176.483 174.600 -0.019 0.000 1.005 159 S CA 0.454 58.624 58.200 -0.049 0.000 0.949 159 S CB -0.131 63.041 63.200 -0.045 0.000 0.774 159 S HN 0.222 nan 8.310 nan 0.000 0.510 160 L N 2.206 123.416 121.223 -0.021 0.000 2.005 160 L HA 0.234 4.574 4.340 0.001 0.000 0.207 160 L C 1.672 178.572 176.870 0.050 0.000 1.072 160 L CA 1.887 56.749 54.840 0.037 0.000 0.744 160 L CB -1.529 40.540 42.059 0.017 0.000 0.895 160 L HN 0.662 nan 8.230 nan 0.000 0.433 161 G N -0.663 108.141 108.800 0.006 0.000 2.564 161 G HA2 -0.442 3.518 3.960 0.001 0.000 0.273 161 G HA3 -0.442 3.518 3.960 0.001 0.000 0.273 161 G C 0.492 175.410 174.900 0.030 0.000 1.242 161 G CA 0.536 45.638 45.100 0.003 0.000 0.951 161 G HN 0.335 nan 8.290 nan 0.000 0.564 162 K N 0.952 121.363 120.400 0.018 0.000 2.537 162 K HA 0.289 4.609 4.320 0.001 0.000 0.206 162 K C 1.858 178.463 176.600 0.008 0.000 1.041 162 K CA 0.371 56.672 56.287 0.023 0.000 1.090 162 K CB -0.086 32.417 32.500 0.005 0.000 0.833 162 K HN 0.401 nan 8.250 nan 0.000 0.493 163 N N 0.120 118.809 118.700 -0.019 0.000 2.084 163 N HA -0.109 4.631 4.740 0.001 0.000 0.190 163 N C -0.037 175.341 175.510 -0.220 0.000 1.030 163 N CA 1.055 54.007 53.050 -0.163 0.000 0.849 163 N CB -0.030 38.279 38.487 -0.297 0.000 1.012 163 N HN 0.080 nan 8.380 nan 0.000 0.423 164 F N 0.651 120.597 119.950 -0.007 0.000 2.427 164 F HA 0.292 4.819 4.527 0.001 0.000 0.352 164 F C 1.518 177.315 175.800 -0.005 0.000 1.100 164 F CA -0.757 57.241 58.000 -0.003 0.000 1.191 164 F CB 0.896 39.893 39.000 -0.006 0.000 1.128 164 F HN -0.036 nan 8.300 nan 0.000 0.533 165 A N 3.997 126.912 122.820 0.158 0.000 1.877 165 A HA -0.045 4.275 4.320 0.001 0.000 0.216 165 A C 0.775 178.411 177.584 0.086 0.000 1.186 165 A CA 0.952 53.046 52.037 0.095 0.000 0.620 165 A CB -0.310 18.735 19.000 0.075 0.000 0.822 165 A HN 0.640 nan 8.150 nan 0.000 0.443 166 L N 0.739 122.021 121.223 0.099 0.000 2.294 166 L HA 0.444 4.784 4.340 0.001 0.000 0.283 166 L C -0.915 175.947 176.870 -0.013 0.000 1.015 166 L CA -0.509 54.356 54.840 0.043 0.000 0.831 166 L CB 1.040 43.133 42.059 0.056 0.000 1.217 166 L HN 0.339 nan 8.230 nan 0.000 0.420 167 R N 3.519 123.990 120.500 -0.048 0.000 2.445 167 R HA 0.689 5.029 4.340 0.001 0.000 0.308 167 R C -1.295 174.907 176.300 -0.164 0.000 0.961 167 R CA -0.626 55.411 56.100 -0.105 0.000 0.862 167 R CB 2.575 32.844 30.300 -0.052 0.000 1.144 167 R HN 0.306 nan 8.270 nan 0.000 0.447 168 V N 4.200 123.975 119.914 -0.232 0.000 2.483 168 V HA 0.315 4.435 4.120 0.001 0.000 0.297 168 V C -0.617 175.351 176.094 -0.209 0.000 1.027 168 V CA -0.773 61.356 62.300 -0.285 0.000 0.855 168 V CB 1.978 33.486 31.823 -0.526 0.000 0.995 168 V HN 0.604 nan 8.190 nan 0.000 0.424 169 L N 5.739 126.854 121.223 -0.181 0.000 2.265 169 L HA 0.546 4.887 4.340 0.001 0.000 0.289 169 L C -1.022 175.732 176.870 -0.195 0.000 1.033 169 L CA -0.699 54.045 54.840 -0.161 0.000 0.814 169 L CB 1.384 43.353 42.059 -0.151 0.000 1.203 169 L HN 0.565 nan 8.230 nan 0.000 0.423 170 L N 6.798 127.914 121.223 -0.178 0.000 2.264 170 L HA 0.373 4.714 4.340 0.001 0.000 0.287 170 L C -0.619 176.059 176.870 -0.321 0.000 1.039 170 L CA -0.139 54.581 54.840 -0.201 0.000 0.829 170 L CB 1.413 43.432 42.059 -0.067 0.000 1.211 170 L HN 0.249 nan 8.230 nan 0.000 0.427 171 V N 5.301 125.011 119.914 -0.340 0.000 2.383 171 V HA 0.326 4.446 4.120 0.001 0.000 0.275 171 V C 0.195 176.046 176.094 -0.404 0.000 1.036 171 V CA -0.542 61.511 62.300 -0.412 0.000 0.889 171 V CB 1.282 32.899 31.823 -0.342 0.000 0.985 171 V HN 0.770 nan 8.190 nan 0.000 0.459 172 Q N 3.964 123.488 119.800 -0.459 0.000 2.349 172 Q HA 0.358 4.698 4.340 0.001 0.000 0.254 172 Q C -0.901 174.940 176.000 -0.264 0.000 0.980 172 Q CA -0.491 55.157 55.803 -0.258 0.000 0.924 172 Q CB 1.420 30.116 28.738 -0.070 0.000 1.209 172 Q HN 0.650 nan 8.270 nan 0.000 0.445 173 V N 5.789 125.473 119.914 -0.383 0.000 2.352 173 V HA 0.058 4.178 4.120 0.001 0.000 0.253 173 V C -0.220 175.781 176.094 -0.155 0.000 1.083 173 V CA 0.012 62.058 62.300 -0.423 0.000 0.993 173 V CB 0.190 31.406 31.823 -1.011 0.000 1.111 173 V HN 0.829 nan 8.190 nan 0.000 0.490 174 D N 2.913 123.277 120.400 -0.059 0.000 2.740 174 D HA 0.243 4.883 4.640 0.001 0.000 0.301 174 D C -0.457 175.869 176.300 0.043 0.000 1.408 174 D CA -0.223 53.795 54.000 0.030 0.000 0.808 174 D CB 0.909 41.741 40.800 0.053 0.000 1.128 174 D HN 0.253 nan 8.370 nan 0.000 0.465 175 V N 0.204 120.138 119.914 0.033 0.000 2.760 175 V HA 0.311 4.432 4.120 0.001 0.000 0.309 175 V C -0.598 175.525 176.094 0.049 0.000 1.077 175 V CA -1.152 61.170 62.300 0.037 0.000 0.910 175 V CB 2.529 34.367 31.823 0.024 0.000 1.008 175 V HN 0.100 nan 8.190 nan 0.000 0.424 176 K N 3.930 124.360 120.400 0.050 0.000 2.382 176 K HA 0.154 4.474 4.320 0.001 0.000 0.275 176 K C 0.240 176.867 176.600 0.045 0.000 1.009 176 K CA 0.642 56.962 56.287 0.055 0.000 0.970 176 K CB 0.195 32.722 32.500 0.045 0.000 0.934 176 K HN 0.759 nan 8.250 nan 0.000 0.479 177 D N 3.055 123.487 120.400 0.053 0.000 2.718 177 D HA -0.100 4.540 4.640 0.001 0.000 0.242 177 D C -1.856 174.466 176.300 0.037 0.000 1.123 177 D CA 0.436 54.462 54.000 0.043 0.000 0.690 177 D CB -0.194 40.624 40.800 0.030 0.000 1.059 177 D HN 0.582 nan 8.370 nan 0.000 0.429 178 P HA -0.118 nan 4.420 nan 0.000 0.245 178 P C 1.668 178.974 177.300 0.009 0.000 1.212 178 P CA 0.508 63.615 63.100 0.012 0.000 0.774 178 P CB 0.312 31.997 31.700 -0.024 0.000 0.999 179 Q N 0.073 119.889 119.800 0.026 0.000 2.124 179 Q HA -0.177 4.163 4.340 0.001 0.000 0.202 179 Q C 1.951 177.959 176.000 0.015 0.000 0.977 179 Q CA 1.307 57.124 55.803 0.024 0.000 0.850 179 Q CB -1.084 27.675 28.738 0.035 0.000 0.901 179 Q HN 0.324 nan 8.270 nan 0.000 0.429 180 Q N 0.456 120.267 119.800 0.019 0.000 2.049 180 Q HA 0.007 4.347 4.340 0.001 0.000 0.198 180 Q C 2.163 178.179 176.000 0.027 0.000 0.971 180 Q CA 1.412 57.227 55.803 0.019 0.000 0.833 180 Q CB -0.105 28.644 28.738 0.019 0.000 0.896 180 Q HN 0.504 nan 8.270 nan 0.000 0.434 181 A N 1.106 123.949 122.820 0.039 0.000 1.883 181 A HA -0.198 4.122 4.320 0.001 0.000 0.217 181 A C 2.162 179.743 177.584 -0.005 0.000 1.186 181 A CA 1.316 53.393 52.037 0.067 0.000 0.624 181 A CB -0.896 18.169 19.000 0.109 0.000 0.822 181 A HN 0.362 nan 8.150 nan 0.000 0.444 182 L N -0.358 120.844 121.223 -0.036 0.000 2.079 182 L HA -0.236 4.104 4.340 0.001 0.000 0.210 182 L C 2.683 179.526 176.870 -0.046 0.000 1.081 182 L CA 2.017 56.816 54.840 -0.068 0.000 0.752 182 L CB -0.477 41.541 42.059 -0.068 0.000 0.896 182 L HN 0.574 nan 8.230 nan 0.000 0.433 183 K N 1.035 121.424 120.400 -0.018 0.000 2.097 183 K HA -0.222 4.099 4.320 0.001 0.000 0.205 183 K C 1.952 178.546 176.600 -0.009 0.000 1.050 183 K CA 1.805 58.086 56.287 -0.010 0.000 0.938 183 K CB -0.082 32.419 32.500 0.001 0.000 0.718 183 K HN 0.556 nan 8.250 nan 0.000 0.442 184 E N 0.902 121.103 120.200 0.001 0.000 2.106 184 E HA -0.184 4.166 4.350 0.001 0.000 0.192 184 E C 2.189 178.785 176.600 -0.006 0.000 0.984 184 E CA 0.867 57.275 56.400 0.013 0.000 0.806 184 E CB -0.431 29.299 29.700 0.050 0.000 0.750 184 E HN 0.323 nan 8.360 nan 0.000 0.458 185 L N 0.921 122.114 121.223 -0.050 0.000 2.141 185 L HA -0.075 4.266 4.340 0.001 0.000 0.209 185 L C 2.782 179.609 176.870 -0.071 0.000 1.094 185 L CA 0.910 55.691 54.840 -0.097 0.000 0.763 185 L CB -0.431 41.513 42.059 -0.192 0.000 0.908 185 L HN 0.261 nan 8.230 nan 0.000 0.437 186 A N 0.336 123.122 122.820 -0.058 0.000 1.877 186 A HA -0.226 4.094 4.320 0.001 0.000 0.216 186 A C 2.321 179.889 177.584 -0.027 0.000 1.186 186 A CA 1.684 53.694 52.037 -0.045 0.000 0.620 186 A CB -0.354 18.625 19.000 -0.034 0.000 0.822 186 A HN 0.291 nan 8.150 nan 0.000 0.443 187 K N -1.100 119.290 120.400 -0.015 0.000 2.044 187 K HA -0.200 4.121 4.320 0.001 0.000 0.210 187 K C 2.207 178.808 176.600 0.001 0.000 1.049 187 K CA 1.832 58.117 56.287 -0.004 0.000 0.927 187 K CB -0.330 32.172 32.500 0.003 0.000 0.713 187 K HN 0.601 nan 8.250 nan 0.000 0.443 188 M N 0.687 120.290 119.600 0.005 0.000 2.080 188 M HA -0.241 4.239 4.480 0.001 0.000 0.260 188 M C 2.155 178.452 176.300 -0.005 0.000 1.068 188 M CA 1.699 57.011 55.300 0.021 0.000 1.109 188 M CB -0.217 32.401 32.600 0.030 0.000 1.342 188 M HN 0.273 nan 8.290 nan 0.000 0.405 189 C N 0.244 119.527 119.300 -0.028 0.000 2.425 189 C HA -0.119 4.341 4.460 0.001 0.000 0.277 189 C C 2.533 177.506 174.990 -0.028 0.000 1.280 189 C CA 0.644 59.638 59.018 -0.040 0.000 1.744 189 C CB -1.087 26.617 27.740 -0.060 0.000 1.989 189 C HN 0.615 nan 8.230 nan 0.000 0.491 190 I N 0.582 121.140 120.570 -0.020 0.000 2.179 190 I HA -0.211 3.959 4.170 0.001 0.000 0.242 190 I C 2.345 178.457 176.117 -0.008 0.000 1.088 190 I CA 1.610 62.903 61.300 -0.013 0.000 1.357 190 I CB -0.331 37.664 38.000 -0.009 0.000 1.051 190 I HN 0.315 nan 8.210 nan 0.000 0.409 191 L N 0.220 121.442 121.223 -0.002 0.000 2.141 191 L HA -0.110 4.231 4.340 0.001 0.000 0.209 191 L C 2.433 179.302 176.870 -0.002 0.000 1.094 191 L CA 1.044 55.887 54.840 0.004 0.000 0.763 191 L CB -0.536 41.533 42.059 0.018 0.000 0.908 191 L HN 0.212 nan 8.230 nan 0.000 0.437 192 A N -1.472 121.342 122.820 -0.010 0.000 2.275 192 A HA -0.036 4.284 4.320 0.001 0.000 0.212 192 A C 0.574 178.145 177.584 -0.021 0.000 1.201 192 A CA 0.282 52.306 52.037 -0.022 0.000 0.843 192 A CB -0.140 18.836 19.000 -0.040 0.000 0.873 192 A HN 0.447 nan 8.150 nan 0.000 0.492 193 D N -0.847 119.542 120.400 -0.017 0.000 2.746 193 D HA -0.158 4.482 4.640 0.001 0.000 0.241 193 D C -0.213 176.073 176.300 -0.022 0.000 1.140 193 D CA 0.894 54.886 54.000 -0.015 0.000 0.707 193 D CB -1.959 38.836 40.800 -0.007 0.000 1.034 193 D HN 0.784 nan 8.370 nan 0.000 0.423 194 C N -0.924 118.354 119.300 -0.035 0.000 2.802 194 C HA 0.853 5.313 4.460 0.001 0.000 0.307 194 C C 0.665 175.618 174.990 -0.062 0.000 1.222 194 C CA -0.769 58.218 59.018 -0.052 0.000 1.580 194 C CB 1.535 29.235 27.740 -0.067 0.000 2.119 194 C HN 0.359 nan 8.230 nan 0.000 0.479 195 T N 2.531 117.038 114.554 -0.078 0.000 2.884 195 T HA 0.395 4.746 4.350 0.001 0.000 0.298 195 T C -0.345 174.290 174.700 -0.107 0.000 0.998 195 T CA 0.166 62.221 62.100 -0.075 0.000 1.124 195 T CB 0.435 69.262 68.868 -0.069 0.000 0.931 195 T HN 0.707 nan 8.240 nan 0.000 0.531 196 L N 5.369 126.534 121.223 -0.097 0.000 2.287 196 L HA 0.562 4.902 4.340 0.001 0.000 0.287 196 L C -1.155 175.624 176.870 -0.151 0.000 1.022 196 L CA -0.805 53.958 54.840 -0.129 0.000 0.814 196 L CB 0.536 42.529 42.059 -0.110 0.000 1.217 196 L HN 0.459 nan 8.230 nan 0.000 0.420 197 I N 5.676 126.114 120.570 -0.220 0.000 2.433 197 I HA 0.334 4.504 4.170 0.001 0.000 0.292 197 I C -0.586 175.340 176.117 -0.319 0.000 1.001 197 I CA -0.663 60.448 61.300 -0.316 0.000 1.119 197 I CB 1.863 39.556 38.000 -0.511 0.000 1.289 197 I HN 0.458 nan 8.210 nan 0.000 0.438 198 L N 5.526 126.592 121.223 -0.262 0.000 2.272 198 L HA 0.646 4.986 4.340 0.001 0.000 0.289 198 L C 0.380 177.134 176.870 -0.193 0.000 1.032 198 L CA -0.163 54.500 54.840 -0.295 0.000 0.810 198 L CB 1.306 43.193 42.059 -0.286 0.000 1.205 198 L HN 0.690 nan 8.230 nan 0.000 0.422 199 A N 2.474 125.163 122.820 -0.217 0.000 2.330 199 A HA 0.584 4.905 4.320 0.001 0.000 0.327 199 A C -0.446 177.046 177.584 -0.153 0.000 1.155 199 A CA -0.494 51.570 52.037 0.046 0.000 0.803 199 A CB 0.444 19.553 19.000 0.182 0.000 1.208 199 A HN 0.832 nan 8.150 nan 0.000 0.477 200 W N 1.909 123.254 121.300 0.074 0.000 3.239 200 W HA 0.335 4.995 4.660 0.000 0.000 0.348 200 W C 0.762 177.292 176.519 0.017 0.000 1.183 200 W CA 0.738 58.104 57.345 0.035 0.000 1.819 200 W CB 0.462 29.936 29.460 0.024 0.000 1.091 200 W HN 0.875 nan 8.180 nan 0.000 0.629 201 S N -2.890 112.909 115.700 0.166 0.000 2.587 201 S HA 0.349 4.820 4.470 0.001 0.000 0.269 201 S C -2.457 172.155 174.600 0.020 0.000 1.154 201 S CA -1.284 56.955 58.200 0.066 0.000 0.824 201 S CB 1.958 65.153 63.200 -0.009 0.000 1.118 201 S HN -0.331 nan 8.310 nan 0.000 0.462 202 P HA -0.109 nan 4.420 nan 0.000 0.216 202 P C 1.388 178.558 177.300 -0.216 0.000 1.153 202 P CA 1.593 64.685 63.100 -0.012 0.000 0.858 202 P CB 0.097 31.844 31.700 0.079 0.000 0.789 203 E N -0.058 119.734 120.200 -0.679 0.000 2.077 203 E HA -0.234 4.116 4.350 0.001 0.000 0.193 203 E C 2.074 178.489 176.600 -0.308 0.000 0.989 203 E CA 1.011 56.856 56.400 -0.925 0.000 0.800 203 E CB -0.297 28.737 29.700 -1.110 0.000 0.746 203 E HN 0.207 nan 8.360 nan 0.000 0.452 204 E N -0.280 119.810 120.200 -0.182 0.000 2.077 204 E HA -0.222 4.129 4.350 0.001 0.000 0.193 204 E C 1.954 178.565 176.600 0.018 0.000 0.989 204 E CA 0.932 57.279 56.400 -0.089 0.000 0.800 204 E CB -0.125 29.602 29.700 0.045 0.000 0.746 204 E HN 0.383 nan 8.360 nan 0.000 0.452 205 A N 0.608 123.504 122.820 0.127 0.000 1.902 205 A HA -0.117 4.204 4.320 0.001 0.000 0.217 205 A C 2.368 180.006 177.584 0.090 0.000 1.181 205 A CA 1.761 53.926 52.037 0.215 0.000 0.623 205 A CB -1.030 18.111 19.000 0.235 0.000 0.818 205 A HN 0.422 nan 8.150 nan 0.000 0.443 206 G N -0.841 107.972 108.800 0.022 0.000 2.402 206 G HA2 -0.193 3.767 3.960 0.001 0.000 0.216 206 G HA3 -0.193 3.767 3.960 0.001 0.000 0.216 206 G C 1.708 176.612 174.900 0.006 0.000 1.162 206 G CA 0.659 45.762 45.100 0.004 0.000 0.777 206 G HN 0.387 nan 8.290 nan 0.000 0.539 207 R N -0.390 120.094 120.500 -0.027 0.000 2.081 207 R HA -0.054 4.286 4.340 0.001 0.000 0.235 207 R C 2.254 178.514 176.300 -0.065 0.000 1.131 207 R CA 0.935 56.986 56.100 -0.081 0.000 0.960 207 R CB -0.912 29.281 30.300 -0.178 0.000 0.856 207 R HN 0.467 nan 8.270 nan 0.000 0.436 208 Y N 0.845 121.167 120.300 0.035 0.000 2.128 208 Y HA -0.211 4.340 4.550 0.000 0.000 0.284 208 Y C 2.299 178.290 175.900 0.151 0.000 1.154 208 Y CA 0.974 59.133 58.100 0.099 0.000 1.149 208 Y CB -0.526 38.014 38.460 0.133 0.000 0.976 208 Y HN -0.078 nan 8.280 nan 0.000 0.505 209 L N 0.215 121.550 121.223 0.187 0.000 2.017 209 L HA -0.206 4.135 4.340 0.001 0.000 0.208 209 L C 2.185 179.114 176.870 0.099 0.000 1.073 209 L CA 1.690 56.571 54.840 0.068 0.000 0.745 209 L CB -1.297 40.655 42.059 -0.178 0.000 0.894 209 L HN 0.295 nan 8.230 nan 0.000 0.432 210 E N -1.371 118.863 120.200 0.057 0.000 2.077 210 E HA -0.186 4.165 4.350 0.001 0.000 0.193 210 E C 1.977 178.600 176.600 0.038 0.000 0.989 210 E CA 1.677 58.102 56.400 0.041 0.000 0.800 210 E CB -0.116 29.594 29.700 0.016 0.000 0.746 210 E HN 0.482 nan 8.360 nan 0.000 0.452 211 T N 0.403 114.987 114.554 0.050 0.000 2.652 211 T HA -0.189 4.161 4.350 0.001 0.000 0.267 211 T C 1.580 176.325 174.700 0.075 0.000 1.039 211 T CA 1.348 63.465 62.100 0.027 0.000 1.153 211 T CB -0.509 68.359 68.868 -0.001 0.000 0.863 211 T HN 0.205 nan 8.240 nan 0.000 0.428 212 Y N 1.400 121.802 120.300 0.169 0.000 2.165 212 Y HA -0.094 4.456 4.550 0.000 0.000 0.286 212 Y C 2.534 178.521 175.900 0.145 0.000 1.155 212 Y CA 1.212 59.422 58.100 0.184 0.000 1.164 212 Y CB -0.277 38.249 38.460 0.111 0.000 0.978 212 Y HN 0.044 nan 8.280 nan 0.000 0.513 213 K N 0.782 121.314 120.400 0.219 0.000 2.280 213 K HA -0.104 4.216 4.320 0.001 0.000 0.202 213 K C 1.976 178.590 176.600 0.023 0.000 1.047 213 K CA 1.097 57.456 56.287 0.120 0.000 0.942 213 K CB -0.453 32.100 32.500 0.089 0.000 0.739 213 K HN 0.223 nan 8.250 nan 0.000 0.457 214 A N -0.623 122.140 122.820 -0.095 0.000 2.067 214 A HA -0.039 4.281 4.320 0.001 0.000 0.219 214 A C -0.031 177.277 177.584 -0.460 0.000 1.158 214 A CA 0.861 52.677 52.037 -0.368 0.000 0.661 214 A CB -0.419 18.185 19.000 -0.659 0.000 0.801 214 A HN 0.290 nan 8.150 nan 0.000 0.452 215 Y N -0.119 120.209 120.300 0.045 0.000 2.393 215 Y HA 0.467 5.018 4.550 0.001 0.000 0.341 215 Y C -0.015 175.925 175.900 0.068 0.000 0.988 215 Y CA -1.057 57.071 58.100 0.046 0.000 1.078 215 Y CB 1.149 39.629 38.460 0.033 0.000 1.203 215 Y HN 0.138 nan 8.280 nan 0.000 0.453 216 E N 2.885 123.211 120.200 0.211 0.000 2.152 216 E HA 0.065 4.416 4.350 0.001 0.000 0.285 216 E C 0.257 176.949 176.600 0.153 0.000 1.043 216 E CA -0.421 56.071 56.400 0.153 0.000 0.839 216 E CB 1.055 30.819 29.700 0.106 0.000 1.069 216 E HN 0.651 nan 8.360 nan 0.000 0.399 217 Q N 1.851 121.736 119.800 0.142 0.000 2.135 217 Q HA -0.118 4.223 4.340 0.001 0.000 0.204 217 Q C 0.111 176.160 176.000 0.081 0.000 0.981 217 Q CA 1.486 57.355 55.803 0.111 0.000 0.856 217 Q CB 0.006 28.811 28.738 0.111 0.000 0.902 217 Q HN 0.223 nan 8.270 nan 0.000 0.425 218 K N 1.055 121.501 120.400 0.077 0.000 2.624 218 K HA 0.240 4.560 4.320 0.001 0.000 0.200 218 K C -2.428 174.207 176.600 0.059 0.000 1.036 218 K CA -1.398 54.924 56.287 0.058 0.000 1.029 218 K CB 1.677 34.206 32.500 0.048 0.000 1.317 218 K HN -0.004 nan 8.250 nan 0.000 0.555 219 P HA 0.012 nan 4.420 nan 0.000 0.271 219 P C -0.301 177.025 177.300 0.043 0.000 1.233 219 P CA -0.412 62.723 63.100 0.058 0.000 0.789 219 P CB 0.671 32.409 31.700 0.063 0.000 0.951 220 A N 1.267 124.109 122.820 0.038 0.000 2.587 220 A HA -0.020 4.301 4.320 0.001 0.000 0.233 220 A C 0.423 178.024 177.584 0.028 0.000 1.049 220 A CA 0.531 52.586 52.037 0.029 0.000 0.754 220 A CB -0.601 18.414 19.000 0.025 0.000 0.977 220 A HN 0.585 nan 8.150 nan 0.000 0.509 221 D N 2.289 122.703 120.400 0.022 0.000 2.438 221 D HA 0.399 5.039 4.640 0.001 0.000 0.257 221 D C 0.876 177.185 176.300 0.016 0.000 1.148 221 D CA -0.379 53.633 54.000 0.019 0.000 0.902 221 D CB 0.148 40.959 40.800 0.018 0.000 1.062 221 D HN 0.370 nan 8.370 nan 0.000 0.518 222 L N 2.351 123.584 121.223 0.016 0.000 2.046 222 L HA -0.131 4.209 4.340 0.001 0.000 0.208 222 L C 2.268 179.145 176.870 0.011 0.000 1.077 222 L CA 0.811 55.659 54.840 0.013 0.000 0.747 222 L CB -0.298 41.769 42.059 0.013 0.000 0.896 222 L HN 0.429 nan 8.230 nan 0.000 0.432 223 L N -1.251 119.979 121.223 0.011 0.000 2.046 223 L HA -0.230 4.111 4.340 0.001 0.000 0.208 223 L C 2.658 179.533 176.870 0.009 0.000 1.077 223 L CA 1.014 55.860 54.840 0.009 0.000 0.747 223 L CB -0.364 41.701 42.059 0.009 0.000 0.896 223 L HN 0.287 nan 8.230 nan 0.000 0.432 224 M N 0.032 119.637 119.600 0.009 0.000 2.086 224 M HA -0.235 4.246 4.480 0.001 0.000 0.261 224 M C 2.182 178.486 176.300 0.008 0.000 1.067 224 M CA 1.698 57.003 55.300 0.008 0.000 1.116 224 M CB -0.457 32.148 32.600 0.009 0.000 1.348 224 M HN 0.164 nan 8.290 nan 0.000 0.407 225 E N -0.649 119.557 120.200 0.009 0.000 2.085 225 E HA -0.298 4.053 4.350 0.001 0.000 0.194 225 E C 1.883 178.487 176.600 0.007 0.000 0.994 225 E CA 1.476 57.881 56.400 0.008 0.000 0.801 225 E CB -0.015 29.691 29.700 0.010 0.000 0.743 225 E HN 0.231 nan 8.360 nan 0.000 0.453 226 K N -0.109 120.295 120.400 0.007 0.000 2.211 226 K HA -0.045 4.275 4.320 0.001 0.000 0.203 226 K C 0.547 177.150 176.600 0.006 0.000 1.050 226 K CA 0.397 56.688 56.287 0.006 0.000 0.945 226 K CB -0.088 32.416 32.500 0.007 0.000 0.732 226 K HN 0.002 nan 8.250 nan 0.000 0.451 227 L N 0.000 121.226 121.223 0.006 0.000 2.949 227 L HA 0.000 4.340 4.340 0.001 0.000 0.249 227 L CA 0.000 54.843 54.840 0.005 0.000 0.813 227 L CB 0.000 42.062 42.059 0.005 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502