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 1s57_1_A DATA FIRST_RESID 79 DATA SEQUENCE SMEDVEETYI MVKPDGIQRG LVGEIISRFE KKGFKLIGLK MFQCPKELAE DATA SEQUENCE EHYKDLSAKS FFPNLIEYIT SGPVVCMAWE GVGVVASARK LIGKTDPLQA DATA SEQUENCE EPGTIRGDLA VQTGRNIVHG SDSPENGKRE IGLWFKEGEL CKWDSALATW DATA SEQUENCE LRE 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 79 S HA 0.000 nan 4.470 nan 0.000 0.327 79 S C 0.000 174.587 174.600 -0.022 0.000 1.055 79 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 79 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 80 M N 2.658 122.249 119.600 -0.016 0.000 2.723 80 M HA 0.244 4.724 4.480 0.000 0.000 0.270 80 M C -0.055 176.240 176.300 -0.008 0.000 1.282 80 M CA -0.004 55.289 55.300 -0.013 0.000 0.995 80 M CB -0.175 32.418 32.600 -0.011 0.000 1.430 80 M HN 0.547 nan 8.290 nan 0.000 0.477 81 E N 2.283 122.479 120.200 -0.006 0.000 2.373 81 E HA 0.016 4.366 4.350 0.000 0.000 0.267 81 E C -0.208 176.393 176.600 0.002 0.000 1.032 81 E CA -0.227 56.174 56.400 0.002 0.000 0.889 81 E CB 0.691 30.395 29.700 0.008 0.000 0.984 81 E HN 0.253 nan 8.360 nan 0.000 0.425 82 D N 2.210 122.613 120.400 0.005 0.000 2.317 82 D HA 0.056 4.696 4.640 0.000 0.000 0.252 82 D C -0.374 175.930 176.300 0.007 0.000 1.174 82 D CA -0.408 53.594 54.000 0.002 0.000 0.866 82 D CB 0.925 41.727 40.800 0.002 0.000 1.127 82 D HN -0.032 nan 8.370 nan 0.000 0.467 83 V N 3.694 123.608 119.914 0.001 0.000 2.530 83 V HA 0.205 4.325 4.120 0.000 0.000 0.282 83 V C 0.795 176.885 176.094 -0.007 0.000 1.048 83 V CA -0.282 62.020 62.300 0.003 0.000 0.997 83 V CB 0.564 32.382 31.823 -0.008 0.000 0.987 83 V HN 0.689 nan 8.190 nan 0.000 0.477 84 E N 3.908 124.102 120.200 -0.011 0.000 2.370 84 E HA 0.786 5.136 4.350 0.000 0.000 0.259 84 E C -1.247 175.331 176.600 -0.036 0.000 0.947 84 E CA -1.138 55.249 56.400 -0.022 0.000 0.809 84 E CB 2.365 32.051 29.700 -0.023 0.000 1.300 84 E HN 0.655 nan 8.360 nan 0.000 0.419 85 E N -0.168 120.013 120.200 -0.032 0.000 2.317 85 E HA 0.440 4.790 4.350 0.000 0.000 0.270 85 E C -1.331 175.257 176.600 -0.019 0.000 0.885 85 E CA -0.931 55.450 56.400 -0.032 0.000 0.760 85 E CB 2.451 32.137 29.700 -0.024 0.000 1.227 85 E HN 0.427 nan 8.360 nan 0.000 0.434 86 T N 0.812 115.355 114.554 -0.019 0.000 2.903 86 T HA 0.328 4.678 4.350 0.000 0.000 0.299 86 T C -1.904 172.842 174.700 0.076 0.000 1.093 86 T CA -0.561 61.537 62.100 -0.003 0.000 1.002 86 T CB 0.752 69.550 68.868 -0.118 0.000 1.127 86 T HN 0.431 nan 8.240 nan 0.000 0.488 87 Y N 4.786 125.082 120.300 -0.007 0.000 2.326 87 Y HA 0.709 5.259 4.550 -0.000 0.000 0.337 87 Y C -0.810 175.049 175.900 -0.068 0.000 1.023 87 Y CA -1.183 56.935 58.100 0.031 0.000 1.143 87 Y CB 0.424 38.937 38.460 0.088 0.000 1.183 87 Y HN 0.527 nan 8.280 nan 0.000 0.485 88 I N 8.232 128.402 120.570 -0.666 0.000 2.498 88 I HA 0.414 4.584 4.170 0.000 0.000 0.290 88 I C -0.828 174.816 176.117 -0.789 0.000 1.032 88 I CA -0.862 60.061 61.300 -0.628 0.000 1.073 88 I CB 1.990 39.699 38.000 -0.485 0.000 1.251 88 I HN 0.642 nan 8.210 nan 0.000 0.426 89 M N 6.618 125.855 119.600 -0.605 0.000 2.327 89 M HA 0.511 4.991 4.480 0.000 0.000 0.298 89 M C -1.756 174.442 176.300 -0.170 0.000 1.065 89 M CA -0.677 54.339 55.300 -0.473 0.000 0.916 89 M CB 2.196 34.431 32.600 -0.610 0.000 1.630 89 M HN 0.271 nan 8.290 nan 0.000 0.442 90 V N 5.532 125.388 119.914 -0.098 0.000 2.408 90 V HA 0.293 4.413 4.120 0.000 0.000 0.267 90 V C 0.166 176.245 176.094 -0.024 0.000 1.047 90 V CA -0.510 61.784 62.300 -0.011 0.000 0.937 90 V CB 0.831 32.671 31.823 0.028 0.000 0.999 90 V HN 0.843 nan 8.190 nan 0.000 0.472 91 K N 5.584 125.987 120.400 0.005 0.000 2.149 91 K HA 0.209 4.529 4.320 0.000 0.000 0.245 91 K C -1.564 175.021 176.600 -0.025 0.000 1.024 91 K CA -1.314 54.952 56.287 -0.035 0.000 0.899 91 K CB 0.257 32.772 32.500 0.024 0.000 1.038 91 K HN 0.268 nan 8.250 nan 0.000 0.496 92 P HA -0.258 nan 4.420 nan 0.000 0.217 92 P C 0.484 177.821 177.300 0.061 0.000 1.151 92 P CA 1.550 64.634 63.100 -0.026 0.000 0.849 92 P CB 0.047 31.699 31.700 -0.080 0.000 0.787 93 D N -1.335 119.148 120.400 0.138 0.000 2.178 93 D HA -0.084 4.556 4.640 0.000 0.000 0.202 93 D C 2.180 178.534 176.300 0.090 0.000 0.974 93 D CA 1.522 55.607 54.000 0.141 0.000 0.841 93 D CB -1.503 39.414 40.800 0.195 0.000 0.953 93 D HN 0.167 nan 8.370 nan 0.000 0.478 94 G N 0.728 109.577 108.800 0.081 0.000 2.408 94 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 94 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 94 G C 1.654 176.584 174.900 0.051 0.000 1.150 94 G CA 0.558 45.696 45.100 0.062 0.000 0.776 94 G HN 0.204 nan 8.290 nan 0.000 0.542 95 I N 0.496 121.093 120.570 0.045 0.000 2.233 95 I HA -0.091 4.079 4.170 0.000 0.000 0.243 95 I C 2.830 178.970 176.117 0.038 0.000 1.093 95 I CA 0.847 62.170 61.300 0.039 0.000 1.380 95 I CB -0.355 37.664 38.000 0.033 0.000 1.067 95 I HN 0.088 nan 8.210 nan 0.000 0.413 96 Q N 0.339 120.163 119.800 0.041 0.000 2.170 96 Q HA -0.122 4.218 4.340 0.000 0.000 0.203 96 Q C 2.071 178.092 176.000 0.035 0.000 0.976 96 Q CA 1.251 57.077 55.803 0.038 0.000 0.858 96 Q CB -0.247 28.518 28.738 0.045 0.000 0.907 96 Q HN 0.510 nan 8.270 nan 0.000 0.433 97 R N -0.538 119.985 120.500 0.038 0.000 2.317 97 R HA 0.106 4.446 4.340 0.000 0.000 0.208 97 R C 0.602 176.919 176.300 0.029 0.000 0.914 97 R CA 0.500 56.619 56.100 0.032 0.000 1.060 97 R CB 0.300 30.620 30.300 0.034 0.000 1.015 97 R HN 0.305 nan 8.270 nan 0.000 0.498 98 G N 1.700 110.519 108.800 0.031 0.000 2.295 98 G HA2 -0.240 3.720 3.960 0.000 0.000 0.287 98 G HA3 -0.240 3.720 3.960 0.000 0.000 0.287 98 G C 0.336 175.255 174.900 0.032 0.000 1.055 98 G CA -0.024 45.094 45.100 0.030 0.000 0.922 98 G HN 0.335 nan 8.290 nan 0.000 0.503 99 L N -0.553 120.692 121.223 0.037 0.000 2.728 99 L HA 0.156 4.496 4.340 0.000 0.000 0.238 99 L C 2.448 179.349 176.870 0.052 0.000 1.143 99 L CA -0.252 54.611 54.840 0.038 0.000 0.937 99 L CB 0.295 42.376 42.059 0.036 0.000 1.225 99 L HN 0.213 nan 8.230 nan 0.000 0.507 100 V N 0.828 120.776 119.914 0.057 0.000 2.255 100 V HA -0.239 3.881 4.120 0.000 0.000 0.247 100 V C 2.626 178.774 176.094 0.090 0.000 1.051 100 V CA 2.437 64.782 62.300 0.075 0.000 1.018 100 V CB -1.073 30.791 31.823 0.068 0.000 0.641 100 V HN 0.592 nan 8.190 nan 0.000 0.445 101 G N -0.819 108.025 108.800 0.073 0.000 2.418 101 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 101 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 101 G C 1.546 176.490 174.900 0.074 0.000 1.158 101 G CA 0.994 46.141 45.100 0.078 0.000 0.771 101 G HN 0.602 nan 8.290 nan 0.000 0.545 102 E N 0.010 120.240 120.200 0.049 0.000 2.077 102 E HA -0.085 4.265 4.350 0.000 0.000 0.193 102 E C 2.434 179.042 176.600 0.013 0.000 0.989 102 E CA 0.740 57.154 56.400 0.023 0.000 0.800 102 E CB -0.196 29.510 29.700 0.009 0.000 0.746 102 E HN 0.527 nan 8.360 nan 0.000 0.452 103 I N 0.603 121.200 120.570 0.046 0.000 2.252 103 I HA -0.238 3.932 4.170 0.000 0.000 0.245 103 I C 2.332 178.538 176.117 0.149 0.000 1.102 103 I CA 0.773 62.107 61.300 0.057 0.000 1.385 103 I CB -0.160 37.912 38.000 0.119 0.000 1.064 103 I HN 0.211 nan 8.210 nan 0.000 0.414 104 I N 0.159 120.870 120.570 0.235 0.000 2.179 104 I HA -0.293 3.877 4.170 0.000 0.000 0.242 104 I C 2.623 178.921 176.117 0.300 0.000 1.088 104 I CA 1.294 62.831 61.300 0.395 0.000 1.357 104 I CB -0.304 37.898 38.000 0.337 0.000 1.051 104 I HN 0.143 nan 8.210 nan 0.000 0.409 105 S N 0.389 116.179 115.700 0.151 0.000 2.383 105 S HA -0.164 4.306 4.470 0.000 0.000 0.229 105 S C 2.023 176.613 174.600 -0.017 0.000 1.030 105 S CA 1.119 59.371 58.200 0.086 0.000 1.002 105 S CB -0.278 62.947 63.200 0.043 0.000 0.829 105 S HN 0.360 nan 8.310 nan 0.000 0.467 106 R N -0.049 120.358 120.500 -0.155 0.000 2.091 106 R HA -0.083 4.257 4.340 0.000 0.000 0.238 106 R C 1.845 177.867 176.300 -0.463 0.000 1.136 106 R CA 1.410 57.294 56.100 -0.359 0.000 0.959 106 R CB -0.533 29.426 30.300 -0.568 0.000 0.856 106 R HN 0.432 nan 8.270 nan 0.000 0.437 107 F N 0.811 120.609 119.950 -0.254 0.000 2.234 107 F HA 0.004 4.531 4.527 -0.000 0.000 0.296 107 F C 2.358 178.024 175.800 -0.223 0.000 1.089 107 F CA 0.704 58.401 58.000 -0.505 0.000 1.343 107 F CB -0.337 37.756 39.000 -1.513 0.000 1.040 107 F HN 0.002 nan 8.300 nan 0.000 0.498 108 E N 0.546 120.875 120.200 0.216 0.000 2.051 108 E HA -0.201 4.149 4.350 0.000 0.000 0.192 108 E C 2.056 178.759 176.600 0.172 0.000 0.991 108 E CA 1.189 57.812 56.400 0.372 0.000 0.799 108 E CB -0.097 29.818 29.700 0.359 0.000 0.748 108 E HN 0.365 nan 8.360 nan 0.000 0.449 109 K N 0.636 121.076 120.400 0.067 0.000 2.148 109 K HA -0.163 4.157 4.320 0.000 0.000 0.204 109 K C 2.082 178.658 176.600 -0.039 0.000 1.050 109 K CA 0.910 57.203 56.287 0.010 0.000 0.942 109 K CB -0.032 32.454 32.500 -0.022 0.000 0.724 109 K HN -0.136 nan 8.250 nan 0.000 0.446 110 K N 0.098 120.451 120.400 -0.078 0.000 2.057 110 K HA -0.147 4.173 4.320 0.000 0.000 0.207 110 K C 1.159 177.612 176.600 -0.244 0.000 1.049 110 K CA 2.033 58.224 56.287 -0.161 0.000 0.931 110 K CB -0.078 32.334 32.500 -0.147 0.000 0.714 110 K HN 0.288 nan 8.250 nan 0.000 0.440 111 G N -2.385 106.317 108.800 -0.164 0.000 2.273 111 G HA2 -0.126 3.834 3.960 0.000 0.000 0.162 111 G HA3 -0.126 3.834 3.960 0.000 0.000 0.162 111 G C -0.119 174.712 174.900 -0.116 0.000 1.006 111 G CA -0.206 44.799 45.100 -0.159 0.000 0.704 111 G HN 0.112 nan 8.290 nan 0.000 0.487 112 F N 1.259 121.321 119.950 0.186 0.000 2.403 112 F HA 0.598 5.125 4.527 0.000 0.000 0.320 112 F C 0.957 177.010 175.800 0.421 0.000 1.176 112 F CA -0.516 57.642 58.000 0.264 0.000 1.206 112 F CB 0.867 40.026 39.000 0.265 0.000 1.235 112 F HN -0.062 nan 8.300 nan 0.000 0.565 113 K N 2.148 122.854 120.400 0.510 0.000 2.213 113 K HA 0.401 4.721 4.320 0.000 0.000 0.270 113 K C -1.252 175.394 176.600 0.077 0.000 1.002 113 K CA -0.858 55.549 56.287 0.201 0.000 0.868 113 K CB 0.917 33.302 32.500 -0.191 0.000 1.093 113 K HN 0.529 nan 8.250 nan 0.000 0.454 114 L N 7.345 128.482 121.223 -0.143 0.000 2.313 114 L HA 0.211 4.551 4.340 0.000 0.000 0.282 114 L C 0.365 177.145 176.870 -0.149 0.000 1.092 114 L CA 0.492 54.882 54.840 -0.750 0.000 0.831 114 L CB 0.509 42.057 42.059 -0.852 0.000 1.159 114 L HN 0.768 nan 8.230 nan 0.000 0.442 115 I N 1.439 121.837 120.570 -0.285 0.000 4.240 115 I HA 0.603 4.773 4.170 0.000 0.000 0.331 115 I C 0.524 176.475 176.117 -0.276 0.000 1.381 115 I CA -0.097 61.135 61.300 -0.114 0.000 1.136 115 I CB 0.529 38.459 38.000 -0.116 0.000 1.137 115 I HN 0.602 nan 8.210 nan 0.000 0.411 116 G N 2.280 110.824 108.800 -0.427 0.000 2.753 116 G HA2 0.644 4.604 3.960 0.000 0.000 0.295 116 G HA3 0.644 4.604 3.960 0.000 0.000 0.295 116 G C -2.088 172.687 174.900 -0.208 0.000 1.437 116 G CA -0.460 44.304 45.100 -0.560 0.000 1.094 116 G HN 0.097 nan 8.290 nan 0.000 0.540 117 L N 1.637 122.903 121.223 0.071 0.000 2.565 117 L HA 0.878 5.218 4.340 0.000 0.000 0.261 117 L C -1.182 175.812 176.870 0.206 0.000 0.932 117 L CA -0.648 54.286 54.840 0.156 0.000 0.878 117 L CB 2.062 44.124 42.059 0.005 0.000 1.333 117 L HN 0.861 nan 8.230 nan 0.000 0.409 118 K N 4.052 124.560 120.400 0.180 0.000 2.610 118 K HA 0.455 4.775 4.320 0.000 0.000 0.267 118 K C -1.638 175.032 176.600 0.117 0.000 0.943 118 K CA -0.855 55.509 56.287 0.128 0.000 0.862 118 K CB 1.418 33.990 32.500 0.119 0.000 1.376 118 K HN 0.679 nan 8.250 nan 0.000 0.412 119 M N 3.618 123.292 119.600 0.123 0.000 2.235 119 M HA 0.514 4.994 4.480 0.000 0.000 0.351 119 M C -1.629 174.810 176.300 0.231 0.000 1.178 119 M CA -0.256 55.124 55.300 0.133 0.000 1.143 119 M CB 0.528 33.182 32.600 0.091 0.000 1.530 119 M HN 0.730 nan 8.290 nan 0.000 0.461 120 F N 3.226 123.188 119.950 0.019 0.000 2.628 120 F HA 0.373 4.901 4.527 0.001 0.000 0.309 120 F C -1.460 174.366 175.800 0.043 0.000 1.108 120 F CA -0.658 57.361 58.000 0.032 0.000 0.971 120 F CB 1.667 40.693 39.000 0.045 0.000 1.279 120 F HN 0.558 nan 8.300 nan 0.000 0.441 121 Q N 4.987 124.389 119.800 -0.663 0.000 2.398 121 Q HA 0.343 4.683 4.340 0.000 0.000 0.251 121 Q C -1.139 174.301 176.000 -0.933 0.000 0.999 121 Q CA -0.290 55.191 55.803 -0.536 0.000 0.874 121 Q CB 0.867 29.403 28.738 -0.336 0.000 1.215 121 Q HN 0.803 nan 8.270 nan 0.000 0.470 122 C N 7.576 126.596 119.300 -0.466 0.000 2.566 122 C HA 0.544 5.004 4.460 0.000 0.000 0.393 122 C C -2.140 172.737 174.990 -0.188 0.000 1.309 122 C CA -1.441 57.432 59.018 -0.242 0.000 1.801 122 C CB -0.370 27.491 27.740 0.202 0.000 2.493 122 C HN 0.732 nan 8.230 nan 0.000 0.575 123 P HA 0.222 nan 4.420 nan 0.000 0.275 123 P C 0.368 177.625 177.300 -0.073 0.000 1.228 123 P CA -0.149 62.881 63.100 -0.117 0.000 0.786 123 P CB 0.573 32.215 31.700 -0.097 0.000 0.927 124 K N 1.386 121.757 120.400 -0.049 0.000 2.089 124 K HA -0.269 4.051 4.320 0.000 0.000 0.210 124 K C 1.776 178.369 176.600 -0.012 0.000 1.048 124 K CA 1.724 57.996 56.287 -0.024 0.000 0.926 124 K CB -0.124 32.365 32.500 -0.018 0.000 0.714 124 K HN 0.596 nan 8.250 nan 0.000 0.448 125 E N 1.005 121.190 120.200 -0.025 0.000 2.058 125 E HA -0.231 4.119 4.350 0.000 0.000 0.194 125 E C 2.071 178.641 176.600 -0.051 0.000 0.997 125 E CA 1.072 57.459 56.400 -0.022 0.000 0.801 125 E CB -0.021 29.659 29.700 -0.033 0.000 0.746 125 E HN 0.141 nan 8.360 nan 0.000 0.450 126 L N 0.889 122.042 121.223 -0.117 0.000 2.046 126 L HA -0.075 4.265 4.340 0.000 0.000 0.208 126 L C 2.282 179.015 176.870 -0.228 0.000 1.077 126 L CA 2.123 56.811 54.840 -0.253 0.000 0.747 126 L CB -0.767 41.065 42.059 -0.379 0.000 0.896 126 L HN 0.200 nan 8.230 nan 0.000 0.432 127 A N -0.796 121.972 122.820 -0.086 0.000 1.908 127 A HA -0.231 4.089 4.320 0.000 0.000 0.218 127 A C 2.179 179.907 177.584 0.239 0.000 1.181 127 A CA 1.917 54.018 52.037 0.106 0.000 0.627 127 A CB -0.599 18.488 19.000 0.144 0.000 0.818 127 A HN 0.612 nan 8.150 nan 0.000 0.445 128 E N -1.009 119.305 120.200 0.190 0.000 2.107 128 E HA -0.186 4.164 4.350 0.000 0.000 0.191 128 E C 2.025 178.779 176.600 0.257 0.000 0.982 128 E CA 1.107 57.717 56.400 0.349 0.000 0.809 128 E CB -0.082 29.804 29.700 0.309 0.000 0.756 128 E HN 0.670 nan 8.360 nan 0.000 0.459 129 E N 0.533 120.795 120.200 0.103 0.000 2.150 129 E HA -0.212 4.138 4.350 0.000 0.000 0.193 129 E C 1.789 178.412 176.600 0.038 0.000 0.985 129 E CA 1.270 57.691 56.400 0.035 0.000 0.814 129 E CB -0.121 29.551 29.700 -0.047 0.000 0.752 129 E HN 0.294 nan 8.360 nan 0.000 0.466 130 H N -1.438 117.583 119.070 -0.080 0.000 2.403 130 H HA -0.020 4.536 4.556 -0.000 0.000 0.298 130 H C 0.339 175.608 175.328 -0.099 0.000 1.059 130 H CA 1.417 57.386 56.048 -0.133 0.000 1.363 130 H CB -0.053 29.594 29.762 -0.192 0.000 1.410 130 H HN 0.172 nan 8.280 nan 0.000 0.528 131 Y N 1.515 121.908 120.300 0.156 0.000 2.746 131 Y HA 0.150 4.700 4.550 -0.000 0.000 0.312 131 Y C 1.646 177.672 175.900 0.209 0.000 1.117 131 Y CA -0.370 57.849 58.100 0.198 0.000 1.324 131 Y CB -0.084 38.634 38.460 0.429 0.000 1.173 131 Y HN 0.347 nan 8.280 nan 0.000 0.529 132 K N -1.197 119.309 120.400 0.176 0.000 2.044 132 K HA -0.196 4.124 4.320 0.000 0.000 0.210 132 K C 0.577 177.152 176.600 -0.041 0.000 1.049 132 K CA 2.161 58.473 56.287 0.042 0.000 0.927 132 K CB -0.208 32.300 32.500 0.014 0.000 0.713 132 K HN 0.034 nan 8.250 nan 0.000 0.443 133 D N 0.456 120.863 120.400 0.011 0.000 2.390 133 D HA -0.006 4.634 4.640 0.000 0.000 0.235 133 D C 0.889 177.183 176.300 -0.010 0.000 1.040 133 D CA 0.761 54.759 54.000 -0.003 0.000 0.923 133 D CB 0.127 40.946 40.800 0.033 0.000 0.886 133 D HN 0.334 nan 8.370 nan 0.000 0.532 134 L N -0.540 120.655 121.223 -0.047 0.000 3.217 134 L HA 0.051 4.391 4.340 0.000 0.000 0.288 134 L C 1.897 178.432 176.870 -0.559 0.000 1.202 134 L CA 0.038 54.826 54.840 -0.088 0.000 1.027 134 L CB 0.347 42.558 42.059 0.253 0.000 1.427 134 L HN -0.103 nan 8.230 nan 0.000 0.600 135 S N 0.767 115.877 115.700 -0.983 0.000 2.419 135 S HA -0.190 4.280 4.470 0.000 0.000 0.235 135 S C 1.901 175.997 174.600 -0.841 0.000 1.019 135 S CA 1.167 58.321 58.200 -1.742 0.000 0.982 135 S CB -0.163 62.463 63.200 -0.956 0.000 0.789 135 S HN 0.377 nan 8.310 nan 0.000 0.490 136 A N 1.296 123.830 122.820 -0.476 0.000 2.123 136 A HA 0.206 4.526 4.320 0.000 0.000 0.214 136 A C 1.082 178.504 177.584 -0.270 0.000 1.152 136 A CA 0.121 51.988 52.037 -0.283 0.000 0.728 136 A CB -0.122 18.762 19.000 -0.193 0.000 0.814 136 A HN 0.315 nan 8.150 nan 0.000 0.464 137 K N 0.680 120.851 120.400 -0.381 0.000 2.230 137 K HA 0.105 4.425 4.320 0.000 0.000 0.253 137 K C 1.374 177.726 176.600 -0.414 0.000 1.008 137 K CA 0.700 56.660 56.287 -0.545 0.000 0.910 137 K CB 0.488 32.264 32.500 -1.207 0.000 0.994 137 K HN 0.366 nan 8.250 nan 0.000 0.495 138 S N -0.022 115.443 115.700 -0.391 0.000 2.470 138 S HA -0.077 4.393 4.470 0.000 0.000 0.225 138 S C 1.549 176.111 174.600 -0.063 0.000 1.006 138 S CA 0.314 58.427 58.200 -0.145 0.000 0.934 138 S CB -0.410 62.763 63.200 -0.045 0.000 0.778 138 S HN 0.577 nan 8.310 nan 0.000 0.517 139 F N -0.150 119.843 119.950 0.072 0.000 2.797 139 F HA 0.465 4.992 4.527 -0.000 0.000 0.302 139 F C 1.446 177.284 175.800 0.063 0.000 1.130 139 F CA -1.505 56.521 58.000 0.043 0.000 1.387 139 F CB -0.872 38.135 39.000 0.012 0.000 1.107 139 F HN 0.135 nan 8.300 nan 0.000 0.577 140 F N 3.191 123.036 119.950 -0.175 0.000 2.095 140 F HA 0.018 4.545 4.527 0.000 0.000 0.298 140 F C -0.676 175.136 175.800 0.021 0.000 1.104 140 F CA 1.181 59.144 58.000 -0.063 0.000 1.232 140 F CB -1.671 37.235 39.000 -0.156 0.000 0.987 140 F HN -0.080 nan 8.300 nan 0.000 0.475 141 P HA -0.193 nan 4.420 nan 0.000 0.215 141 P C 1.164 178.414 177.300 -0.082 0.000 1.157 141 P CA 2.061 65.119 63.100 -0.070 0.000 0.874 141 P CB -0.111 31.607 31.700 0.029 0.000 0.790 142 N N -0.962 117.735 118.700 -0.004 0.000 2.270 142 N HA -0.088 4.652 4.740 0.000 0.000 0.181 142 N C 1.659 177.189 175.510 0.033 0.000 1.016 142 N CA 0.632 53.694 53.050 0.020 0.000 0.870 142 N CB -0.856 37.654 38.487 0.039 0.000 0.979 142 N HN 0.079 nan 8.380 nan 0.000 0.431 143 L N 1.509 122.736 121.223 0.007 0.000 2.046 143 L HA -0.073 4.267 4.340 0.000 0.000 0.208 143 L C 1.897 178.724 176.870 -0.073 0.000 1.077 143 L CA 1.347 56.181 54.840 -0.009 0.000 0.747 143 L CB -0.471 41.536 42.059 -0.086 0.000 0.896 143 L HN 0.015 nan 8.230 nan 0.000 0.432 144 I N -0.355 120.065 120.570 -0.251 0.000 2.252 144 I HA -0.220 3.950 4.170 0.000 0.000 0.245 144 I C 2.468 178.554 176.117 -0.051 0.000 1.102 144 I CA 1.252 62.436 61.300 -0.193 0.000 1.385 144 I CB -1.261 36.509 38.000 -0.384 0.000 1.064 144 I HN 0.412 nan 8.210 nan 0.000 0.414 145 E N -0.133 120.047 120.200 -0.034 0.000 2.153 145 E HA -0.259 4.091 4.350 0.000 0.000 0.194 145 E C 2.151 178.799 176.600 0.080 0.000 0.988 145 E CA 1.123 57.532 56.400 0.016 0.000 0.811 145 E CB -0.311 29.399 29.700 0.017 0.000 0.746 145 E HN 0.499 nan 8.360 nan 0.000 0.466 146 Y N 1.358 121.645 120.300 -0.022 0.000 2.133 146 Y HA -0.159 4.391 4.550 -0.000 0.000 0.287 146 Y C 1.965 177.890 175.900 0.042 0.000 1.134 146 Y CA 1.191 59.293 58.100 0.003 0.000 1.133 146 Y CB -0.404 38.050 38.460 -0.011 0.000 0.987 146 Y HN -0.043 nan 8.280 nan 0.000 0.502 147 I N 0.295 120.716 120.570 -0.247 0.000 2.830 147 I HA -0.172 3.998 4.170 0.000 0.000 0.263 147 I C 1.407 177.481 176.117 -0.073 0.000 1.230 147 I CA 1.823 62.968 61.300 -0.257 0.000 1.480 147 I CB -0.214 37.839 38.000 0.089 0.000 1.095 147 I HN 0.559 nan 8.210 nan 0.000 0.455 148 T N -3.681 110.854 114.554 -0.033 0.000 3.092 148 T HA 0.100 4.450 4.350 0.000 0.000 0.258 148 T C 1.464 176.147 174.700 -0.028 0.000 1.031 148 T CA 0.320 62.405 62.100 -0.025 0.000 0.925 148 T CB -0.208 68.648 68.868 -0.020 0.000 1.036 148 T HN 0.339 nan 8.240 nan 0.000 0.544 149 S N 0.215 115.904 115.700 -0.018 0.000 2.607 149 S HA 0.530 5.000 4.470 0.000 0.000 0.224 149 S C 1.027 175.626 174.600 -0.001 0.000 0.969 149 S CA -0.002 58.203 58.200 0.009 0.000 0.927 149 S CB -0.268 62.968 63.200 0.060 0.000 0.772 149 S HN 0.997 nan 8.310 nan 0.000 0.533 150 G N 1.002 109.788 108.800 -0.024 0.000 2.356 150 G HA2 0.467 4.427 3.960 0.000 0.000 0.294 150 G HA3 0.467 4.427 3.960 0.000 0.000 0.294 150 G C -3.573 171.308 174.900 -0.031 0.000 1.423 150 G CA -0.996 44.092 45.100 -0.020 0.000 0.806 150 G HN 0.058 nan 8.290 nan 0.000 0.527 151 P HA 0.466 nan 4.420 nan 0.000 0.274 151 P C 0.111 177.418 177.300 0.012 0.000 1.231 151 P CA -0.115 62.978 63.100 -0.011 0.000 0.790 151 P CB 1.642 33.343 31.700 0.001 0.000 0.951 152 V N -0.686 119.257 119.914 0.048 0.000 3.158 152 V HA 0.657 4.777 4.120 0.000 0.000 0.315 152 V C -0.564 175.568 176.094 0.064 0.000 1.148 152 V CA -1.046 61.275 62.300 0.036 0.000 1.042 152 V CB 1.930 33.763 31.823 0.017 0.000 1.101 152 V HN 0.236 nan 8.190 nan 0.000 0.448 153 V N 0.801 120.726 119.914 0.018 0.000 2.376 153 V HA 0.377 4.497 4.120 0.000 0.000 0.287 153 V C -0.113 175.958 176.094 -0.039 0.000 1.015 153 V CA -0.295 62.024 62.300 0.031 0.000 0.834 153 V CB 1.053 32.905 31.823 0.048 0.000 1.001 153 V HN 1.131 nan 8.190 nan 0.000 0.428 154 C N 6.909 126.187 119.300 -0.036 0.000 2.452 154 C HA 0.729 5.189 4.460 0.000 0.000 0.379 154 C C 0.268 175.348 174.990 0.151 0.000 1.275 154 C CA -0.562 58.394 59.018 -0.103 0.000 2.056 154 C CB -0.104 27.428 27.740 -0.347 0.000 2.506 154 C HN 0.813 nan 8.230 nan 0.000 0.560 155 M N 2.308 121.997 119.600 0.147 0.000 2.484 155 M HA 0.622 5.102 4.480 0.000 0.000 0.289 155 M C -0.698 175.723 176.300 0.201 0.000 1.206 155 M CA -0.242 55.183 55.300 0.208 0.000 0.892 155 M CB 2.131 34.814 32.600 0.139 0.000 1.712 155 M HN 0.683 nan 8.290 nan 0.000 0.462 156 A N 1.752 124.497 122.820 -0.126 0.000 2.335 156 A HA 0.808 5.128 4.320 0.000 0.000 0.304 156 A C -2.294 175.095 177.584 -0.325 0.000 1.118 156 A CA -0.396 51.541 52.037 -0.166 0.000 0.757 156 A CB 0.695 19.424 19.000 -0.451 0.000 1.188 156 A HN 0.840 nan 8.150 nan 0.000 0.460 157 W N 0.885 122.080 121.300 -0.175 0.000 2.666 157 W HA 0.618 5.278 4.660 -0.000 0.000 0.334 157 W C 0.274 176.690 176.519 -0.173 0.000 1.051 157 W CA -0.201 57.041 57.345 -0.171 0.000 1.224 157 W CB 1.569 30.860 29.460 -0.281 0.000 1.405 157 W HN 0.755 nan 8.180 nan 0.000 0.513 158 E N 1.646 121.908 120.200 0.104 0.000 2.227 158 E HA 0.758 5.108 4.350 0.000 0.000 0.268 158 E C -0.122 176.543 176.600 0.108 0.000 0.907 158 E CA -0.654 55.763 56.400 0.027 0.000 0.786 158 E CB 1.800 31.477 29.700 -0.039 0.000 1.191 158 E HN 0.662 nan 8.360 nan 0.000 0.411 159 G N 0.870 109.709 108.800 0.065 0.000 2.328 159 G HA2 0.134 4.094 3.960 0.000 0.000 0.299 159 G HA3 0.134 4.094 3.960 0.000 0.000 0.299 159 G C -1.480 173.496 174.900 0.126 0.000 1.435 159 G CA -0.713 44.513 45.100 0.209 0.000 0.865 159 G HN 0.409 nan 8.290 nan 0.000 0.601 160 V N 1.390 121.417 119.914 0.189 0.000 2.455 160 V HA 0.499 4.619 4.120 0.000 0.000 0.273 160 V C 1.630 177.817 176.094 0.155 0.000 1.045 160 V CA 1.602 63.974 62.300 0.120 0.000 0.976 160 V CB 0.541 32.419 31.823 0.091 0.000 0.993 160 V HN 2.563 nan 8.190 nan 0.000 0.475 161 G N 3.860 112.699 108.800 0.065 0.000 2.153 161 G HA2 -0.241 3.719 3.960 0.000 0.000 0.252 161 G HA3 -0.241 3.719 3.960 0.000 0.000 0.252 161 G C 0.750 175.638 174.900 -0.020 0.000 0.994 161 G CA 0.496 45.626 45.100 0.051 0.000 0.698 161 G HN 0.865 nan 8.290 nan 0.000 0.521 162 V N -0.277 119.516 119.914 -0.202 0.000 2.594 162 V HA -0.142 3.978 4.120 0.000 0.000 0.253 162 V C 2.714 178.568 176.094 -0.400 0.000 1.069 162 V CA 2.694 64.584 62.300 -0.684 0.000 1.082 162 V CB -0.092 31.208 31.823 -0.872 0.000 0.680 162 V HN 0.424 nan 8.190 nan 0.000 0.469 163 V N 0.621 120.412 119.914 -0.204 0.000 2.237 163 V HA -0.207 3.913 4.120 0.000 0.000 0.245 163 V C 2.820 178.858 176.094 -0.094 0.000 1.046 163 V CA 2.260 64.480 62.300 -0.134 0.000 1.007 163 V CB -1.362 30.422 31.823 -0.066 0.000 0.638 163 V HN 0.621 nan 8.190 nan 0.000 0.445 164 A N -0.797 121.994 122.820 -0.050 0.000 1.930 164 A HA -0.214 4.106 4.320 0.000 0.000 0.217 164 A C 2.549 180.136 177.584 0.006 0.000 1.175 164 A CA 2.146 54.175 52.037 -0.012 0.000 0.627 164 A CB -0.740 18.265 19.000 0.009 0.000 0.815 164 A HN 0.477 nan 8.150 nan 0.000 0.443 165 S N -0.353 115.358 115.700 0.019 0.000 2.356 165 S HA -0.044 4.426 4.470 0.000 0.000 0.223 165 S C 2.216 176.870 174.600 0.091 0.000 1.032 165 S CA 1.578 59.840 58.200 0.104 0.000 1.005 165 S CB -0.495 62.882 63.200 0.295 0.000 0.867 165 S HN 0.815 nan 8.310 nan 0.000 0.449 166 A N 1.888 124.706 122.820 -0.003 0.000 1.908 166 A HA -0.106 4.214 4.320 0.000 0.000 0.218 166 A C 2.242 179.860 177.584 0.056 0.000 1.181 166 A CA 1.511 53.585 52.037 0.061 0.000 0.627 166 A CB -0.664 18.213 19.000 -0.204 0.000 0.818 166 A HN 0.624 nan 8.150 nan 0.000 0.445 167 R N -0.595 119.899 120.500 -0.009 0.000 2.096 167 R HA -0.137 4.203 4.340 0.000 0.000 0.235 167 R C 2.353 178.664 176.300 0.019 0.000 1.127 167 R CA 1.585 57.683 56.100 -0.004 0.000 0.968 167 R CB -0.270 30.023 30.300 -0.011 0.000 0.861 167 R HN 0.638 nan 8.270 nan 0.000 0.440 168 K N 0.770 121.186 120.400 0.027 0.000 2.057 168 K HA -0.123 4.197 4.320 0.000 0.000 0.206 168 K C 1.857 178.465 176.600 0.013 0.000 1.050 168 K CA 0.987 57.288 56.287 0.023 0.000 0.935 168 K CB 0.057 32.575 32.500 0.030 0.000 0.715 168 K HN -0.021 nan 8.250 nan 0.000 0.439 169 L N 1.273 122.509 121.223 0.022 0.000 2.131 169 L HA -0.108 4.232 4.340 0.000 0.000 0.210 169 L C 2.049 178.890 176.870 -0.047 0.000 1.092 169 L CA 1.337 56.154 54.840 -0.039 0.000 0.759 169 L CB -0.231 41.770 42.059 -0.096 0.000 0.903 169 L HN 0.236 nan 8.230 nan 0.000 0.435 170 I N -1.468 119.112 120.570 0.016 0.000 2.333 170 I HA 0.077 4.247 4.170 0.000 0.000 0.246 170 I C 1.267 177.389 176.117 0.009 0.000 1.106 170 I CA 0.687 62.001 61.300 0.024 0.000 1.411 170 I CB -0.414 37.618 38.000 0.053 0.000 1.082 170 I HN 0.385 nan 8.210 nan 0.000 0.420 171 G N 1.034 109.840 108.800 0.010 0.000 2.661 171 G HA2 -0.160 3.800 3.960 0.000 0.000 0.685 171 G HA3 -0.160 3.800 3.960 0.000 0.000 0.685 171 G C -0.533 174.377 174.900 0.017 0.000 1.298 171 G CA -0.877 44.228 45.100 0.008 0.000 0.855 171 G HN 0.136 nan 8.290 nan 0.000 0.560 172 K N -0.080 120.328 120.400 0.014 0.000 2.440 172 K HA 0.252 4.572 4.320 0.000 0.000 0.270 172 K C 1.924 178.537 176.600 0.022 0.000 0.980 172 K CA 0.563 56.861 56.287 0.017 0.000 0.953 172 K CB 0.226 32.732 32.500 0.011 0.000 0.925 172 K HN 0.557 nan 8.250 nan 0.000 0.497 173 T N 0.661 115.231 114.554 0.027 0.000 2.685 173 T HA -0.196 4.154 4.350 0.000 0.000 0.268 173 T C 0.603 175.308 174.700 0.009 0.000 1.034 173 T CA 1.478 63.595 62.100 0.029 0.000 1.149 173 T CB -0.171 68.711 68.868 0.024 0.000 0.860 173 T HN 0.581 nan 8.240 nan 0.000 0.449 174 D N 1.349 121.748 120.400 -0.002 0.000 2.339 174 D HA 0.177 4.817 4.640 0.000 0.000 0.241 174 D C -1.941 174.355 176.300 -0.006 0.000 1.183 174 D CA -2.648 51.344 54.000 -0.013 0.000 0.859 174 D CB 1.601 42.391 40.800 -0.017 0.000 1.067 174 D HN -0.006 nan 8.370 nan 0.000 0.484 175 P HA -0.096 nan 4.420 nan 0.000 0.219 175 P C 1.560 178.856 177.300 -0.006 0.000 1.146 175 P CA 0.836 63.934 63.100 -0.003 0.000 0.808 175 P CB 0.264 31.962 31.700 -0.003 0.000 0.779 176 L N -1.201 120.016 121.223 -0.010 0.000 2.141 176 L HA -0.169 4.171 4.340 0.000 0.000 0.209 176 L C 2.314 179.179 176.870 -0.007 0.000 1.094 176 L CA 1.240 56.075 54.840 -0.009 0.000 0.763 176 L CB -0.691 41.361 42.059 -0.012 0.000 0.908 176 L HN 0.034 nan 8.230 nan 0.000 0.437 177 Q N -0.035 119.762 119.800 -0.006 0.000 2.376 177 Q HA 0.218 4.558 4.340 0.000 0.000 0.206 177 Q C 0.991 176.989 176.000 -0.002 0.000 0.921 177 Q CA 0.400 56.200 55.803 -0.004 0.000 0.911 177 Q CB 0.039 28.776 28.738 -0.002 0.000 1.032 177 Q HN 0.375 nan 8.270 nan 0.000 0.510 178 A N 2.324 125.143 122.820 -0.002 0.000 2.531 178 A HA 0.020 4.340 4.320 0.000 0.000 0.236 178 A C 0.295 177.876 177.584 -0.006 0.000 1.062 178 A CA 0.037 52.073 52.037 -0.002 0.000 0.760 178 A CB 0.250 19.249 19.000 -0.001 0.000 0.995 178 A HN -0.016 nan 8.150 nan 0.000 0.501 179 E N 1.791 121.987 120.200 -0.007 0.000 2.366 179 E HA 0.267 4.617 4.350 0.000 0.000 0.266 179 E C -2.368 174.223 176.600 -0.014 0.000 1.051 179 E CA -1.901 54.493 56.400 -0.010 0.000 0.884 179 E CB -0.021 29.673 29.700 -0.009 0.000 1.006 179 E HN 0.357 nan 8.360 nan 0.000 0.417 180 P HA 0.038 nan 4.420 nan 0.000 0.266 180 P C 0.700 177.985 177.300 -0.024 0.000 1.195 180 P CA 1.002 64.090 63.100 -0.019 0.000 0.768 180 P CB 0.537 32.227 31.700 -0.016 0.000 0.838 181 G N 1.216 109.997 108.800 -0.032 0.000 2.339 181 G HA2 -0.192 3.768 3.960 0.000 0.000 0.209 181 G HA3 -0.192 3.768 3.960 0.000 0.000 0.209 181 G C 0.384 175.251 174.900 -0.055 0.000 1.015 181 G CA 0.208 45.283 45.100 -0.042 0.000 0.635 181 G HN 0.792 nan 8.290 nan 0.000 0.499 182 T N -0.520 114.007 114.554 -0.045 0.000 2.847 182 T HA 0.716 5.066 4.350 0.000 0.000 0.279 182 T C 1.748 176.414 174.700 -0.057 0.000 0.984 182 T CA -0.069 62.000 62.100 -0.053 0.000 0.988 182 T CB 1.589 70.439 68.868 -0.030 0.000 1.040 182 T HN 0.240 nan 8.240 nan 0.000 0.528 183 I N 0.559 121.089 120.570 -0.067 0.000 2.142 183 I HA -0.154 4.016 4.170 0.000 0.000 0.240 183 I C 3.077 179.181 176.117 -0.022 0.000 1.078 183 I CA 1.355 62.622 61.300 -0.056 0.000 1.343 183 I CB -0.322 37.645 38.000 -0.054 0.000 1.046 183 I HN 0.667 nan 8.210 nan 0.000 0.405 184 R N 0.592 121.088 120.500 -0.006 0.000 2.115 184 R HA -0.056 4.284 4.340 0.000 0.000 0.230 184 R C 2.371 178.669 176.300 -0.004 0.000 1.111 184 R CA 1.250 57.353 56.100 0.005 0.000 0.976 184 R CB -0.631 29.679 30.300 0.016 0.000 0.870 184 R HN 0.447 nan 8.270 nan 0.000 0.445 185 G N 1.110 109.904 108.800 -0.010 0.000 2.422 185 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 185 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 185 G C 0.869 175.760 174.900 -0.014 0.000 1.140 185 G CA 0.760 45.852 45.100 -0.012 0.000 0.775 185 G HN 0.210 nan 8.290 nan 0.000 0.545 186 D N -0.196 120.192 120.400 -0.019 0.000 2.301 186 D HA 0.112 4.752 4.640 0.000 0.000 0.206 186 D C 2.087 178.379 176.300 -0.014 0.000 0.979 186 D CA 0.389 54.377 54.000 -0.020 0.000 0.874 186 D CB 0.377 41.159 40.800 -0.030 0.000 0.968 186 D HN 0.332 nan 8.370 nan 0.000 0.510 187 L N -0.490 120.727 121.223 -0.010 0.000 2.966 187 L HA 0.479 4.819 4.340 0.000 0.000 0.262 187 L C 0.418 177.291 176.870 0.005 0.000 1.165 187 L CA -0.251 54.588 54.840 -0.003 0.000 0.978 187 L CB 0.865 42.923 42.059 -0.002 0.000 1.337 187 L HN -0.171 nan 8.230 nan 0.000 0.563 188 A N 0.119 122.942 122.820 0.004 0.000 2.527 188 A HA 0.683 5.003 4.320 0.000 0.000 0.293 188 A C 0.212 177.795 177.584 -0.001 0.000 1.117 188 A CA 0.019 52.060 52.037 0.007 0.000 0.723 188 A CB 1.901 20.911 19.000 0.015 0.000 1.313 188 A HN -0.055 nan 8.150 nan 0.000 0.411 189 V N -2.924 116.986 119.914 -0.006 0.000 3.451 189 V HA 0.416 4.536 4.120 0.000 0.000 0.288 189 V C 0.050 176.131 176.094 -0.021 0.000 1.502 189 V CA 0.571 62.864 62.300 -0.012 0.000 1.026 189 V CB -0.293 31.523 31.823 -0.012 0.000 0.840 189 V HN 0.835 nan 8.190 nan 0.000 0.437 190 Q N -0.476 119.307 119.800 -0.028 0.000 2.340 190 Q HA 0.368 4.708 4.340 0.000 0.000 0.276 190 Q C 0.313 176.278 176.000 -0.059 0.000 1.048 190 Q CA 0.199 55.974 55.803 -0.047 0.000 0.832 190 Q CB 2.567 31.269 28.738 -0.061 0.000 1.373 190 Q HN 0.262 nan 8.270 nan 0.000 0.409 191 T N 1.308 115.820 114.554 -0.071 0.000 2.665 191 T HA -0.145 4.205 4.350 0.000 0.000 0.268 191 T C 1.342 175.966 174.700 -0.127 0.000 1.035 191 T CA 1.763 63.812 62.100 -0.084 0.000 1.151 191 T CB -0.341 68.464 68.868 -0.105 0.000 0.862 191 T HN 0.826 nan 8.240 nan 0.000 0.438 192 G N 0.737 109.425 108.800 -0.187 0.000 2.559 192 G HA2 -0.103 3.857 3.960 0.000 0.000 0.216 192 G HA3 -0.103 3.857 3.960 0.000 0.000 0.216 192 G C 0.931 175.562 174.900 -0.448 0.000 1.126 192 G CA 0.134 45.044 45.100 -0.317 0.000 0.778 192 G HN 0.265 nan 8.290 nan 0.000 0.543 193 R N 0.685 121.051 120.500 -0.223 0.000 2.674 193 R HA 0.110 4.450 4.340 0.000 0.000 0.270 193 R C -0.244 176.064 176.300 0.013 0.000 1.492 193 R CA -0.379 55.653 56.100 -0.114 0.000 1.624 193 R CB 0.125 30.370 30.300 -0.091 0.000 1.307 193 R HN 0.393 nan 8.270 nan 0.000 0.683 194 N N 1.435 120.171 118.700 0.060 0.000 2.378 194 N HA -0.001 4.739 4.740 0.000 0.000 0.243 194 N C 1.287 176.863 175.510 0.110 0.000 1.137 194 N CA -0.241 52.852 53.050 0.072 0.000 0.862 194 N CB -0.556 37.965 38.487 0.056 0.000 1.116 194 N HN 0.586 nan 8.380 nan 0.000 0.499 195 I N -4.439 116.212 120.570 0.135 0.000 3.625 195 I HA -0.391 3.779 4.170 0.000 0.000 0.179 195 I C -0.334 175.849 176.117 0.111 0.000 0.461 195 I CA 1.348 62.721 61.300 0.123 0.000 1.237 195 I CB -1.369 36.679 38.000 0.080 0.000 1.055 195 I HN 0.139 nan 8.210 nan 0.000 0.269 196 V N 0.215 120.199 119.914 0.117 0.000 3.147 196 V HA 0.750 4.870 4.120 0.000 0.000 0.306 196 V C -1.203 174.978 176.094 0.146 0.000 1.209 196 V CA -0.075 62.286 62.300 0.102 0.000 1.023 196 V CB 2.264 34.138 31.823 0.085 0.000 1.059 196 V HN 0.505 nan 8.190 nan 0.000 0.435 197 H N 2.051 121.121 119.070 0.000 0.000 2.806 197 H HA 0.844 5.400 4.556 0.000 0.000 0.367 197 H C -0.481 174.812 175.328 -0.059 0.000 1.136 197 H CA 0.266 56.326 56.048 0.021 0.000 1.178 197 H CB 2.269 32.076 29.762 0.075 0.000 1.718 197 H HN 1.018 nan 8.280 nan 0.000 0.540 198 G N 1.896 110.161 108.800 -0.893 0.000 2.638 198 G HA2 0.422 4.382 3.960 0.000 0.000 0.302 198 G HA3 0.422 4.382 3.960 0.000 0.000 0.302 198 G C -1.049 173.428 174.900 -0.705 0.000 1.365 198 G CA -0.842 43.845 45.100 -0.688 0.000 0.987 198 G HN 0.694 nan 8.290 nan 0.000 0.495 199 S N 0.325 115.828 115.700 -0.328 0.000 2.558 199 S HA 0.057 4.527 4.470 0.000 0.000 0.291 199 S C 1.077 175.666 174.600 -0.017 0.000 1.306 199 S CA 0.595 58.785 58.200 -0.015 0.000 1.056 199 S CB 1.021 64.275 63.200 0.089 0.000 0.836 199 S HN 0.810 nan 8.310 nan 0.000 0.504 200 D N -0.002 120.439 120.400 0.068 0.000 2.349 200 D HA 0.073 4.713 4.640 0.000 0.000 0.215 200 D C 0.497 176.821 176.300 0.039 0.000 1.016 200 D CA 0.099 54.130 54.000 0.052 0.000 0.870 200 D CB 0.040 40.893 40.800 0.088 0.000 0.917 200 D HN 0.405 nan 8.370 nan 0.000 0.524 201 S N -2.489 113.237 115.700 0.043 0.000 2.565 201 S HA 0.473 4.943 4.470 0.000 0.000 0.269 201 S C -2.559 172.059 174.600 0.030 0.000 1.153 201 S CA -1.214 57.005 58.200 0.033 0.000 0.835 201 S CB 1.881 65.105 63.200 0.039 0.000 1.122 201 S HN -0.312 nan 8.310 nan 0.000 0.462 202 P HA -0.142 nan 4.420 nan 0.000 0.216 202 P C 1.396 178.714 177.300 0.029 0.000 1.150 202 P CA 1.690 64.799 63.100 0.016 0.000 0.837 202 P CB -0.013 31.692 31.700 0.009 0.000 0.786 203 E N -0.907 119.312 120.200 0.032 0.000 2.047 203 E HA -0.176 4.174 4.350 0.000 0.000 0.191 203 E C 1.581 178.213 176.600 0.053 0.000 0.987 203 E CA 1.006 57.428 56.400 0.036 0.000 0.799 203 E CB -1.092 28.627 29.700 0.031 0.000 0.752 203 E HN 0.186 nan 8.360 nan 0.000 0.449 204 N N 1.058 119.798 118.700 0.068 0.000 2.396 204 N HA -0.053 4.687 4.740 0.000 0.000 0.180 204 N C 1.860 177.448 175.510 0.130 0.000 1.028 204 N CA 1.061 54.171 53.050 0.100 0.000 0.893 204 N CB -0.120 38.437 38.487 0.117 0.000 0.967 204 N HN 0.399 nan 8.380 nan 0.000 0.440 205 G N 1.532 110.393 108.800 0.101 0.000 2.433 205 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 205 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 205 G C 1.635 176.602 174.900 0.112 0.000 1.186 205 G CA 0.595 45.762 45.100 0.112 0.000 0.779 205 G HN 0.291 nan 8.290 nan 0.000 0.543 206 K N -0.001 120.443 120.400 0.073 0.000 2.057 206 K HA -0.066 4.254 4.320 0.000 0.000 0.207 206 K C 2.556 179.196 176.600 0.068 0.000 1.049 206 K CA 1.103 57.425 56.287 0.059 0.000 0.931 206 K CB -0.162 32.360 32.500 0.037 0.000 0.714 206 K HN 0.231 nan 8.250 nan 0.000 0.440 207 R N 1.806 122.349 120.500 0.072 0.000 2.070 207 R HA -0.181 4.159 4.340 0.000 0.000 0.233 207 R C 1.841 178.192 176.300 0.085 0.000 1.137 207 R CA 1.922 58.062 56.100 0.066 0.000 0.945 207 R CB -0.060 30.280 30.300 0.066 0.000 0.845 207 R HN 0.225 nan 8.270 nan 0.000 0.430 208 E N 0.306 120.587 120.200 0.135 0.000 2.077 208 E HA -0.183 4.167 4.350 0.000 0.000 0.193 208 E C 2.133 178.744 176.600 0.019 0.000 0.989 208 E CA 1.512 57.995 56.400 0.139 0.000 0.800 208 E CB -0.142 29.703 29.700 0.241 0.000 0.746 208 E HN 0.442 nan 8.360 nan 0.000 0.452 209 I N 0.964 121.599 120.570 0.110 0.000 2.286 209 I HA -0.184 3.986 4.170 0.000 0.000 0.248 209 I C 2.507 178.739 176.117 0.191 0.000 1.115 209 I CA 1.200 62.637 61.300 0.229 0.000 1.392 209 I CB -0.447 37.671 38.000 0.197 0.000 1.065 209 I HN 0.170 nan 8.210 nan 0.000 0.418 210 G N 0.572 109.428 108.800 0.094 0.000 2.443 210 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 210 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 210 G C 1.599 176.496 174.900 -0.005 0.000 1.131 210 G CA 0.284 45.414 45.100 0.051 0.000 0.775 210 G HN 0.242 nan 8.290 nan 0.000 0.547 211 L N -1.254 119.940 121.223 -0.047 0.000 2.127 211 L HA 0.304 4.644 4.340 0.000 0.000 0.203 211 L C 2.254 178.904 176.870 -0.367 0.000 1.080 211 L CA 1.172 55.891 54.840 -0.201 0.000 0.768 211 L CB -0.343 41.572 42.059 -0.240 0.000 0.924 211 L HN 0.337 nan 8.230 nan 0.000 0.444 212 W N -1.505 119.547 121.300 -0.414 0.000 2.576 212 W HA 0.146 4.806 4.660 -0.000 0.000 0.275 212 W C 0.509 176.609 176.519 -0.699 0.000 1.241 212 W CA -0.130 56.828 57.345 -0.644 0.000 1.328 212 W CB -0.223 28.672 29.460 -0.943 0.000 1.092 212 W HN -0.155 nan 8.180 nan 0.000 0.586 213 F N 1.680 121.591 119.950 -0.065 0.000 2.408 213 F HA 0.306 4.833 4.527 0.000 0.000 0.344 213 F C 0.862 176.613 175.800 -0.081 0.000 1.112 213 F CA -1.038 56.914 58.000 -0.079 0.000 1.096 213 F CB 0.743 39.726 39.000 -0.028 0.000 1.129 213 F HN -0.470 nan 8.300 nan 0.000 0.486 214 K N 1.356 121.813 120.400 0.095 0.000 2.117 214 K HA 0.191 4.511 4.320 0.000 0.000 0.240 214 K C -0.188 176.451 176.600 0.065 0.000 1.031 214 K CA -0.906 55.408 56.287 0.045 0.000 0.909 214 K CB 0.431 32.944 32.500 0.020 0.000 1.097 214 K HN 0.428 nan 8.250 nan 0.000 0.492 215 E N 0.604 120.825 120.200 0.034 0.000 2.415 215 E HA 0.019 4.369 4.350 0.000 0.000 0.260 215 E C 0.809 177.425 176.600 0.026 0.000 1.016 215 E CA 0.723 57.138 56.400 0.025 0.000 0.924 215 E CB 0.542 30.251 29.700 0.014 0.000 0.961 215 E HN 0.867 nan 8.360 nan 0.000 0.459 216 G N 3.826 112.638 108.800 0.019 0.000 2.175 216 G HA2 -0.328 3.632 3.960 0.000 0.000 0.244 216 G HA3 -0.328 3.632 3.960 0.000 0.000 0.244 216 G C 0.845 175.756 174.900 0.018 0.000 0.982 216 G CA 0.377 45.485 45.100 0.014 0.000 0.641 216 G HN 0.539 nan 8.290 nan 0.000 0.527 217 E N -0.369 119.855 120.200 0.041 0.000 2.230 217 E HA 0.185 4.535 4.350 0.000 0.000 0.192 217 E C 1.210 177.795 176.600 -0.026 0.000 0.987 217 E CA 0.062 56.500 56.400 0.065 0.000 0.841 217 E CB 0.178 30.003 29.700 0.208 0.000 0.783 217 E HN 0.549 nan 8.360 nan 0.000 0.481 218 L N 1.094 122.260 121.223 -0.095 0.000 2.397 218 L HA 0.114 4.454 4.340 0.000 0.000 0.271 218 L C -0.264 176.557 176.870 -0.082 0.000 1.148 218 L CA -0.493 54.238 54.840 -0.182 0.000 0.825 218 L CB 0.831 42.771 42.059 -0.199 0.000 1.117 218 L HN 0.075 nan 8.230 nan 0.000 0.456 219 C N 3.155 122.419 119.300 -0.060 0.000 2.301 219 C HA 0.406 4.866 4.460 0.000 0.000 0.323 219 C C 0.046 175.130 174.990 0.156 0.000 1.265 219 C CA -1.307 57.728 59.018 0.027 0.000 1.503 219 C CB 0.808 28.544 27.740 -0.007 0.000 2.195 219 C HN 0.570 nan 8.230 nan 0.000 0.477 220 K N 3.728 124.206 120.400 0.130 0.000 2.172 220 K HA 0.580 4.900 4.320 0.000 0.000 0.276 220 K C -0.343 176.424 176.600 0.279 0.000 1.013 220 K CA 0.006 56.373 56.287 0.132 0.000 0.913 220 K CB 1.387 33.909 32.500 0.037 0.000 1.055 220 K HN 0.943 nan 8.250 nan 0.000 0.461 221 W N 0.600 121.876 121.300 -0.040 0.000 3.066 221 W HA 0.364 5.024 4.660 0.000 0.000 0.330 221 W C -1.459 175.053 176.519 -0.013 0.000 1.253 221 W CA -0.739 56.591 57.345 -0.026 0.000 1.187 221 W CB 0.433 29.875 29.460 -0.030 0.000 1.434 221 W HN 0.275 nan 8.180 nan 0.000 0.572 222 D N 2.105 122.610 120.400 0.175 0.000 2.329 222 D HA 0.202 4.842 4.640 0.000 0.000 0.232 222 D C -0.149 176.209 176.300 0.097 0.000 1.088 222 D CA -0.058 53.951 54.000 0.015 0.000 0.835 222 D CB 2.080 42.907 40.800 0.045 0.000 1.078 222 D HN 0.285 nan 8.370 nan 0.000 0.495 223 S N 1.244 116.860 115.700 -0.140 0.000 2.505 223 S HA 0.277 4.747 4.470 0.000 0.000 0.276 223 S C 1.384 176.043 174.600 0.099 0.000 1.274 223 S CA -0.463 57.731 58.200 -0.009 0.000 1.053 223 S CB 0.987 64.048 63.200 -0.231 0.000 0.919 223 S HN 0.475 nan 8.310 nan 0.000 0.490 224 A N 5.148 128.081 122.820 0.189 0.000 1.978 224 A HA 0.000 4.320 4.320 0.000 0.000 0.220 224 A C 1.678 179.368 177.584 0.177 0.000 1.170 224 A CA 1.266 53.399 52.037 0.160 0.000 0.636 224 A CB -0.487 18.610 19.000 0.161 0.000 0.810 224 A HN 0.846 nan 8.150 nan 0.000 0.448 225 L N -0.849 120.484 121.223 0.185 0.000 2.611 225 L HA 0.145 4.485 4.340 0.000 0.000 0.229 225 L C 2.530 179.500 176.870 0.166 0.000 1.137 225 L CA 0.224 55.216 54.840 0.252 0.000 0.901 225 L CB -0.249 41.937 42.059 0.211 0.000 1.098 225 L HN 0.398 nan 8.230 nan 0.000 0.456 226 A N 0.023 122.879 122.820 0.060 0.000 1.903 226 A HA -0.310 4.010 4.320 0.000 0.000 0.219 226 A C 2.383 179.926 177.584 -0.067 0.000 1.191 226 A CA 2.699 54.724 52.037 -0.020 0.000 0.638 226 A CB -0.856 18.109 19.000 -0.058 0.000 0.823 226 A HN 0.330 nan 8.150 nan 0.000 0.451 227 T N -2.710 111.753 114.554 -0.152 0.000 3.051 227 T HA -0.104 4.246 4.350 0.000 0.000 0.269 227 T C 1.040 175.411 174.700 -0.548 0.000 1.127 227 T CA 1.262 63.140 62.100 -0.370 0.000 1.107 227 T CB -0.402 68.164 68.868 -0.503 0.000 0.898 227 T HN 0.677 nan 8.240 nan 0.000 0.517 228 W N -0.489 120.804 121.300 -0.013 0.000 3.177 228 W HA 0.403 5.063 4.660 -0.000 0.000 0.309 228 W C 1.465 177.970 176.519 -0.024 0.000 1.224 228 W CA -0.587 56.749 57.345 -0.014 0.000 1.718 228 W CB 0.418 29.873 29.460 -0.007 0.000 1.078 228 W HN 0.146 nan 8.180 nan 0.000 0.618 229 L N -0.274 121.011 121.223 0.104 0.000 2.470 229 L HA 0.313 4.653 4.340 0.000 0.000 0.219 229 L C 0.591 177.456 176.870 -0.008 0.000 1.071 229 L CA 1.151 56.015 54.840 0.039 0.000 0.850 229 L CB -0.389 41.676 42.059 0.011 0.000 1.040 229 L HN -0.180 nan 8.230 nan 0.000 0.475 230 R N -0.028 120.452 120.500 -0.034 0.000 2.651 230 R HA 0.304 4.644 4.340 0.000 0.000 0.278 230 R C -0.273 175.978 176.300 -0.083 0.000 1.010 230 R CA -0.650 55.422 56.100 -0.046 0.000 0.896 230 R CB 2.396 32.674 30.300 -0.036 0.000 1.211 230 R HN 0.043 nan 8.270 nan 0.000 0.456 231 E N 0.000 120.157 120.200 -0.072 0.000 2.725 231 E HA 0.000 4.350 4.350 0.000 0.000 0.291 231 E CA 0.000 56.345 56.400 -0.092 0.000 0.976 231 E CB 0.000 29.663 29.700 -0.062 0.000 0.812 231 E HN 0.000 nan 8.360 nan 0.000 0.440