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 2pc5_1_A DATA FIRST_RESID 26 DATA SEQUENCE SPFFKVKKLS EKAVIPTRGS PLSAGYDLSS AVDSKVPARG KALIPTDLSI DATA SEQUENCE AVPEGTYARI APRSGLAWKH SIDVGAGVID ADYRGPVGVI LFNHSDADFE DATA SEQUENCE VKFGDRIAQL IIEKIVTPDV VEVDDLD 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.662 174.600 0.103 0.000 1.055 26 S CA 0.000 58.254 58.200 0.090 0.000 1.107 26 S CB 0.000 63.268 63.200 0.113 0.000 0.593 27 P HA 0.690 nan 4.420 nan 0.000 0.272 27 P C -0.674 176.659 177.300 0.054 0.000 1.223 27 P CA -0.292 62.763 63.100 -0.076 0.000 0.784 27 P CB 0.100 31.764 31.700 -0.061 0.000 0.923 28 F N -1.484 118.509 119.950 0.073 0.000 2.664 28 F HA 0.698 5.204 4.527 -0.035 0.000 0.317 28 F C -1.449 174.452 175.800 0.168 0.000 1.108 28 F CA -1.648 56.413 58.000 0.102 0.000 0.957 28 F CB 1.687 40.731 39.000 0.073 0.000 1.365 28 F HN 0.274 nan 8.300 nan 0.000 0.475 29 F N 2.039 122.121 119.950 0.222 0.000 2.941 29 F HA 0.470 4.977 4.527 -0.034 0.000 0.359 29 F C -1.269 174.601 175.800 0.115 0.000 1.231 29 F CA -0.773 57.269 58.000 0.070 0.000 1.089 29 F CB 1.066 39.971 39.000 -0.159 0.000 1.407 29 F HN 0.515 nan 8.300 nan 0.000 0.538 30 K N 5.471 126.079 120.400 0.347 0.000 2.201 30 K HA 0.529 4.829 4.320 -0.033 0.000 0.278 30 K C -0.863 175.683 176.600 -0.089 0.000 1.027 30 K CA -0.696 55.618 56.287 0.045 0.000 0.909 30 K CB 2.445 34.981 32.500 0.059 0.000 1.062 30 K HN 0.392 nan 8.250 nan 0.000 0.465 31 V N 1.812 121.590 119.914 -0.227 0.000 2.588 31 V HA 0.466 4.565 4.120 -0.033 0.000 0.304 31 V C -1.237 174.787 176.094 -0.116 0.000 1.042 31 V CA -0.750 61.429 62.300 -0.203 0.000 0.877 31 V CB 1.658 33.266 31.823 -0.357 0.000 0.996 31 V HN 0.726 nan 8.190 nan 0.000 0.425 32 K N 5.067 125.427 120.400 -0.067 0.000 2.307 32 K HA 0.499 4.799 4.320 -0.033 0.000 0.263 32 K C -0.398 176.182 176.600 -0.034 0.000 0.973 32 K CA -0.682 55.576 56.287 -0.048 0.000 0.846 32 K CB 1.267 33.743 32.500 -0.039 0.000 1.100 32 K HN 0.840 nan 8.250 nan 0.000 0.438 33 K N 4.567 124.948 120.400 -0.030 0.000 2.412 33 K HA 0.079 4.379 4.320 -0.033 0.000 0.281 33 K C 0.782 177.376 176.600 -0.009 0.000 1.027 33 K CA 0.025 56.304 56.287 -0.013 0.000 0.989 33 K CB 0.797 33.293 32.500 -0.008 0.000 0.935 33 K HN 0.559 nan 8.250 nan 0.000 0.475 34 L N 1.111 122.334 121.223 -0.001 0.000 2.556 34 L HA 0.019 4.339 4.340 -0.033 0.000 0.226 34 L C 0.797 177.665 176.870 -0.003 0.000 1.089 34 L CA 0.074 54.911 54.840 -0.004 0.000 0.864 34 L CB 0.241 42.300 42.059 -0.000 0.000 1.067 34 L HN 0.687 nan 8.230 nan 0.000 0.477 35 S N -2.687 113.016 115.700 0.004 0.000 2.638 35 S HA 0.308 4.757 4.470 -0.033 0.000 0.274 35 S C 0.282 174.890 174.600 0.014 0.000 1.157 35 S CA -0.725 57.475 58.200 0.001 0.000 0.826 35 S CB 1.587 64.782 63.200 -0.009 0.000 1.139 35 S HN -0.124 nan 8.310 nan 0.000 0.474 36 E N 0.718 120.923 120.200 0.007 0.000 2.472 36 E HA 0.052 4.382 4.350 -0.033 0.000 0.200 36 E C 1.033 177.674 176.600 0.068 0.000 1.046 36 E CA 0.564 56.979 56.400 0.026 0.000 0.871 36 E CB -0.183 29.523 29.700 0.011 0.000 0.806 36 E HN 0.591 nan 8.360 nan 0.000 0.533 37 K N 0.219 120.654 120.400 0.058 0.000 2.365 37 K HA 0.118 4.418 4.320 -0.033 0.000 0.197 37 K C 0.955 177.719 176.600 0.275 0.000 1.042 37 K CA 0.234 56.627 56.287 0.176 0.000 0.987 37 K CB 0.272 32.756 32.500 -0.026 0.000 0.779 37 K HN -0.047 nan 8.250 nan 0.000 0.484 38 A N 1.529 124.431 122.820 0.136 0.000 2.425 38 A HA 0.286 4.586 4.320 -0.033 0.000 0.242 38 A C -0.072 177.559 177.584 0.079 0.000 1.077 38 A CA -0.164 51.932 52.037 0.098 0.000 0.781 38 A CB 0.529 19.560 19.000 0.053 0.000 1.020 38 A HN -0.020 nan 8.150 nan 0.000 0.494 39 V N 3.716 123.661 119.914 0.052 0.000 2.540 39 V HA 0.225 4.325 4.120 -0.033 0.000 0.302 39 V C -0.109 175.993 176.094 0.013 0.000 1.035 39 V CA -0.780 61.535 62.300 0.024 0.000 0.873 39 V CB 1.599 33.424 31.823 0.003 0.000 0.992 39 V HN 0.719 nan 8.190 nan 0.000 0.428 40 I N 6.137 126.705 120.570 -0.003 0.000 2.662 40 I HA 0.131 4.281 4.170 -0.033 0.000 0.285 40 I C -1.966 174.158 176.117 0.012 0.000 1.161 40 I CA -1.713 59.571 61.300 -0.027 0.000 1.415 40 I CB 0.234 38.208 38.000 -0.044 0.000 1.385 40 I HN 0.420 nan 8.210 nan 0.000 0.552 41 P HA 0.155 nan 4.420 nan 0.000 0.268 41 P C -0.371 177.064 177.300 0.225 0.000 1.205 41 P CA 0.033 63.223 63.100 0.150 0.000 0.771 41 P CB 0.505 32.347 31.700 0.236 0.000 0.858 42 T N 0.256 114.947 114.554 0.228 0.000 2.903 42 T HA 0.560 4.889 4.350 -0.033 0.000 0.299 42 T C -0.406 174.366 174.700 0.120 0.000 1.093 42 T CA -1.194 61.018 62.100 0.186 0.000 1.002 42 T CB 1.585 70.505 68.868 0.087 0.000 1.127 42 T HN 0.155 nan 8.240 nan 0.000 0.488 43 R N 0.424 120.930 120.500 0.010 0.000 2.368 43 R HA 0.508 4.828 4.340 -0.033 0.000 0.302 43 R C 1.540 177.800 176.300 -0.067 0.000 1.002 43 R CA -0.480 55.538 56.100 -0.137 0.000 0.929 43 R CB 1.348 31.472 30.300 -0.294 0.000 1.073 43 R HN 0.984 nan 8.270 nan 0.000 0.464 44 G N 1.341 110.103 108.800 -0.063 0.000 2.418 44 G HA2 -0.186 3.754 3.960 -0.033 0.000 0.217 44 G HA3 -0.186 3.754 3.960 -0.033 0.000 0.217 44 G C 0.180 175.058 174.900 -0.037 0.000 1.158 44 G CA 0.638 45.717 45.100 -0.036 0.000 0.771 44 G HN 0.605 nan 8.290 nan 0.000 0.545 45 S N -1.181 114.487 115.700 -0.053 0.000 2.627 45 S HA 0.566 5.016 4.470 -0.033 0.000 0.283 45 S C -2.337 172.231 174.600 -0.054 0.000 1.127 45 S CA -1.213 56.962 58.200 -0.043 0.000 0.863 45 S CB 1.931 65.109 63.200 -0.037 0.000 1.121 45 S HN -0.121 nan 8.310 nan 0.000 0.479 46 P HA -0.022 nan 4.420 nan 0.000 0.216 46 P C 0.691 177.961 177.300 -0.049 0.000 1.150 46 P CA 1.220 64.297 63.100 -0.037 0.000 0.843 46 P CB -0.018 31.668 31.700 -0.023 0.000 0.787 47 L N -2.204 118.990 121.223 -0.049 0.000 2.700 47 L HA 0.172 4.491 4.340 -0.033 0.000 0.234 47 L C 0.503 177.331 176.870 -0.069 0.000 1.156 47 L CA -0.217 54.592 54.840 -0.052 0.000 0.946 47 L CB -0.250 41.787 42.059 -0.037 0.000 1.216 47 L HN -0.199 nan 8.230 nan 0.000 0.493 48 S N 0.966 116.613 115.700 -0.089 0.000 2.563 48 S HA 0.045 4.494 4.470 -0.033 0.000 0.294 48 S C 1.400 175.916 174.600 -0.140 0.000 1.279 48 S CA 0.362 58.496 58.200 -0.111 0.000 1.069 48 S CB 1.507 64.620 63.200 -0.146 0.000 0.828 48 S HN 0.426 nan 8.310 nan 0.000 0.497 49 A N 3.622 126.376 122.820 -0.109 0.000 1.968 49 A HA 0.316 4.616 4.320 -0.033 0.000 0.217 49 A C 1.137 178.636 177.584 -0.142 0.000 1.169 49 A CA 1.031 53.005 52.037 -0.105 0.000 0.638 49 A CB -0.394 18.566 19.000 -0.067 0.000 0.812 49 A HN 0.830 nan 8.150 nan 0.000 0.446 50 G N -2.569 106.140 108.800 -0.151 0.000 2.569 50 G HA2 0.539 4.479 3.960 -0.033 0.000 0.300 50 G HA3 0.539 4.479 3.960 -0.033 0.000 0.300 50 G C -1.341 173.455 174.900 -0.174 0.000 1.269 50 G CA -0.653 44.387 45.100 -0.100 0.000 0.959 50 G HN 0.086 nan 8.290 nan 0.000 0.478 51 Y N 0.712 121.028 120.300 0.027 0.000 2.328 51 Y HA 0.283 4.811 4.550 -0.037 0.000 0.337 51 Y C 0.201 176.143 175.900 0.070 0.000 1.008 51 Y CA -1.110 57.041 58.100 0.086 0.000 1.129 51 Y CB 1.164 39.750 38.460 0.210 0.000 1.185 51 Y HN 0.292 nan 8.280 nan 0.000 0.476 52 D N 3.923 124.429 120.400 0.177 0.000 2.455 52 D HA 0.165 4.785 4.640 -0.033 0.000 0.241 52 D C -0.387 175.990 176.300 0.128 0.000 1.138 52 D CA 0.334 54.404 54.000 0.117 0.000 0.877 52 D CB 1.014 41.858 40.800 0.073 0.000 1.187 52 D HN 0.438 nan 8.370 nan 0.000 0.451 53 L N 1.452 122.735 121.223 0.100 0.000 2.317 53 L HA 0.335 4.655 4.340 -0.033 0.000 0.281 53 L C 0.236 177.143 176.870 0.060 0.000 1.024 53 L CA -0.609 54.283 54.840 0.088 0.000 0.810 53 L CB 1.548 43.658 42.059 0.086 0.000 1.240 53 L HN 0.155 nan 8.230 nan 0.000 0.427 54 S N 0.726 116.454 115.700 0.047 0.000 2.501 54 S HA 0.308 4.758 4.470 -0.033 0.000 0.301 54 S C -0.225 174.398 174.600 0.038 0.000 1.096 54 S CA -0.566 57.646 58.200 0.020 0.000 1.063 54 S CB 1.871 65.057 63.200 -0.023 0.000 1.042 54 S HN 0.619 nan 8.310 nan 0.000 0.494 55 S N 1.570 117.290 115.700 0.034 0.000 2.537 55 S HA 0.266 4.716 4.470 -0.033 0.000 0.286 55 S C 1.038 175.727 174.600 0.149 0.000 1.299 55 S CA -0.357 57.885 58.200 0.070 0.000 1.067 55 S CB 0.319 63.550 63.200 0.053 0.000 0.864 55 S HN 0.848 nan 8.310 nan 0.000 0.494 56 A N 4.299 127.225 122.820 0.178 0.000 2.238 56 A HA 0.407 4.707 4.320 -0.033 0.000 0.208 56 A C 0.666 178.397 177.584 0.245 0.000 1.177 56 A CA 0.447 52.651 52.037 0.277 0.000 0.804 56 A CB -0.464 18.621 19.000 0.143 0.000 0.823 56 A HN 1.281 nan 8.150 nan 0.000 0.482 57 V N -4.077 115.951 119.914 0.190 0.000 3.130 57 V HA 0.523 4.623 4.120 -0.033 0.000 0.310 57 V C -1.683 174.475 176.094 0.107 0.000 1.158 57 V CA -1.405 60.949 62.300 0.090 0.000 1.029 57 V CB 1.774 33.614 31.823 0.029 0.000 1.057 57 V HN 0.075 nan 8.190 nan 0.000 0.436 58 D N 2.056 122.489 120.400 0.055 0.000 2.308 58 D HA 0.681 5.301 4.640 -0.033 0.000 0.251 58 D C -0.050 176.240 176.300 -0.018 0.000 1.127 58 D CA 0.505 54.517 54.000 0.020 0.000 0.876 58 D CB 1.777 42.580 40.800 0.006 0.000 1.176 58 D HN 0.816 nan 8.370 nan 0.000 0.446 59 S N 0.880 116.548 115.700 -0.052 0.000 2.800 59 S HA 0.627 5.077 4.470 -0.033 0.000 0.293 59 S C -1.782 172.754 174.600 -0.107 0.000 1.209 59 S CA -0.791 57.374 58.200 -0.059 0.000 0.884 59 S CB 1.449 64.628 63.200 -0.035 0.000 1.244 59 S HN 0.546 nan 8.310 nan 0.000 0.540 60 K N -0.064 120.285 120.400 -0.084 0.000 2.551 60 K HA 0.734 5.034 4.320 -0.033 0.000 0.269 60 K C -1.961 174.622 176.600 -0.028 0.000 0.949 60 K CA -0.906 55.318 56.287 -0.105 0.000 0.849 60 K CB 1.459 33.906 32.500 -0.088 0.000 1.411 60 K HN 0.311 nan 8.250 nan 0.000 0.432 61 V N 2.334 122.263 119.914 0.025 0.000 2.311 61 V HA 0.363 4.463 4.120 -0.033 0.000 0.275 61 V C -2.284 173.861 176.094 0.085 0.000 1.022 61 V CA -2.049 60.306 62.300 0.091 0.000 0.830 61 V CB 0.635 32.566 31.823 0.179 0.000 1.012 61 V HN 0.742 nan 8.190 nan 0.000 0.452 62 P HA 0.123 nan 4.420 nan 0.000 0.266 62 P C 0.132 177.470 177.300 0.064 0.000 1.195 62 P CA 0.078 63.209 63.100 0.052 0.000 0.768 62 P CB 0.514 32.240 31.700 0.043 0.000 0.838 63 A N 4.328 127.182 122.820 0.057 0.000 2.598 63 A HA -0.105 4.195 4.320 -0.033 0.000 0.239 63 A C 0.969 178.584 177.584 0.051 0.000 1.032 63 A CA 0.278 52.347 52.037 0.053 0.000 0.760 63 A CB -0.641 18.384 19.000 0.042 0.000 0.946 63 A HN 0.644 nan 8.150 nan 0.000 0.512 64 R N -0.163 120.370 120.500 0.056 0.000 3.863 64 R HA -0.216 4.104 4.340 -0.033 0.000 0.313 64 R C 0.524 176.866 176.300 0.070 0.000 1.202 64 R CA 1.389 57.528 56.100 0.064 0.000 0.852 64 R CB -2.404 27.924 30.300 0.047 0.000 1.292 64 R HN 1.531 nan 8.270 nan 0.000 0.519 65 G N -0.241 108.610 108.800 0.084 0.000 3.262 65 G HA2 0.726 4.666 3.960 -0.033 0.000 0.229 65 G HA3 0.726 4.666 3.960 -0.033 0.000 0.229 65 G C -0.808 174.197 174.900 0.175 0.000 1.280 65 G CA -0.248 44.917 45.100 0.108 0.000 0.951 65 G HN 0.125 nan 8.290 nan 0.000 0.589 66 K N -2.087 118.408 120.400 0.160 0.000 2.536 66 K HA 0.817 5.117 4.320 -0.033 0.000 0.269 66 K C -1.205 175.430 176.600 0.057 0.000 0.965 66 K CA -0.899 55.483 56.287 0.160 0.000 0.860 66 K CB 2.286 34.946 32.500 0.268 0.000 1.423 66 K HN 1.079 nan 8.250 nan 0.000 0.438 67 A N 1.363 124.180 122.820 -0.005 0.000 2.572 67 A HA 0.600 4.900 4.320 -0.033 0.000 0.295 67 A C -1.956 175.602 177.584 -0.044 0.000 1.072 67 A CA -0.897 51.135 52.037 -0.009 0.000 0.691 67 A CB 1.862 20.866 19.000 0.007 0.000 1.291 67 A HN 0.573 nan 8.150 nan 0.000 0.404 68 L N 2.933 124.141 121.223 -0.026 0.000 2.287 68 L HA 0.567 4.887 4.340 -0.033 0.000 0.287 68 L C -1.270 175.595 176.870 -0.009 0.000 1.022 68 L CA -0.458 54.365 54.840 -0.028 0.000 0.814 68 L CB 0.733 42.783 42.059 -0.016 0.000 1.217 68 L HN 0.553 nan 8.230 nan 0.000 0.420 69 I N 7.181 127.749 120.570 -0.004 0.000 2.354 69 I HA 0.359 4.509 4.170 -0.033 0.000 0.286 69 I C -2.212 173.920 176.117 0.025 0.000 1.007 69 I CA -2.127 59.181 61.300 0.013 0.000 1.167 69 I CB 1.505 39.517 38.000 0.021 0.000 1.320 69 I HN 0.340 nan 8.210 nan 0.000 0.458 70 P HA 0.188 nan 4.420 nan 0.000 0.271 70 P C 0.657 177.992 177.300 0.058 0.000 1.216 70 P CA 0.112 63.239 63.100 0.044 0.000 0.776 70 P CB 1.107 32.829 31.700 0.037 0.000 0.881 71 T N 0.116 114.708 114.554 0.063 0.000 3.037 71 T HA -0.003 4.327 4.350 -0.033 0.000 0.252 71 T C -0.010 174.732 174.700 0.070 0.000 1.073 71 T CA 0.187 62.330 62.100 0.071 0.000 1.091 71 T CB -0.603 68.309 68.868 0.074 0.000 0.935 71 T HN 0.472 nan 8.240 nan 0.000 0.488 72 D N 0.936 121.371 120.400 0.059 0.000 2.837 72 D HA -0.122 4.498 4.640 -0.033 0.000 0.230 72 D C -0.593 175.730 176.300 0.039 0.000 1.152 72 D CA 0.569 54.596 54.000 0.045 0.000 0.736 72 D CB -1.431 39.395 40.800 0.043 0.000 1.084 72 D HN 0.411 nan 8.370 nan 0.000 0.429 73 L N -0.408 120.844 121.223 0.048 0.000 2.342 73 L HA 0.554 4.874 4.340 -0.033 0.000 0.271 73 L C 0.513 177.411 176.870 0.046 0.000 1.008 73 L CA -0.606 54.258 54.840 0.041 0.000 0.818 73 L CB 2.118 44.209 42.059 0.054 0.000 1.296 73 L HN -0.201 nan 8.230 nan 0.000 0.427 74 S N 2.353 118.067 115.700 0.022 0.000 2.566 74 S HA 0.796 5.246 4.470 -0.033 0.000 0.298 74 S C -0.699 173.924 174.600 0.039 0.000 1.083 74 S CA -0.559 57.650 58.200 0.014 0.000 0.978 74 S CB 2.197 65.371 63.200 -0.044 0.000 1.073 74 S HN 0.528 nan 8.310 nan 0.000 0.491 75 I N -1.200 119.420 120.570 0.083 0.000 3.191 75 I HA 1.008 5.158 4.170 -0.033 0.000 0.313 75 I C -1.302 174.918 176.117 0.172 0.000 1.193 75 I CA -1.373 60.024 61.300 0.161 0.000 0.968 75 I CB 1.961 40.151 38.000 0.316 0.000 1.262 75 I HN 0.671 nan 8.210 nan 0.000 0.456 76 A N 2.805 125.775 122.820 0.250 0.000 2.455 76 A HA 0.802 5.102 4.320 -0.033 0.000 0.300 76 A C -0.837 176.980 177.584 0.390 0.000 1.040 76 A CA -0.449 51.758 52.037 0.283 0.000 0.697 76 A CB 1.648 20.800 19.000 0.254 0.000 1.265 76 A HN 1.312 nan 8.150 nan 0.000 0.407 77 V N -0.926 119.125 119.914 0.227 0.000 3.046 77 V HA 0.871 4.971 4.120 -0.033 0.000 0.316 77 V C -3.053 172.921 176.094 -0.200 0.000 1.104 77 V CA -2.858 59.413 62.300 -0.048 0.000 1.006 77 V CB 1.500 33.225 31.823 -0.163 0.000 1.058 77 V HN 0.622 nan 8.190 nan 0.000 0.440 78 P HA 0.202 nan 4.420 nan 0.000 0.271 78 P C -0.325 176.897 177.300 -0.129 0.000 1.218 78 P CA -0.085 62.711 63.100 -0.506 0.000 0.780 78 P CB 0.310 31.613 31.700 -0.661 0.000 0.901 79 E N 1.958 122.158 120.200 -0.001 0.000 2.568 79 E HA 0.062 4.392 4.350 -0.033 0.000 0.262 79 E C 0.939 177.534 176.600 -0.008 0.000 0.961 79 E CA 1.002 57.415 56.400 0.022 0.000 0.945 79 E CB -0.633 29.099 29.700 0.054 0.000 0.924 79 E HN 0.780 nan 8.360 nan 0.000 0.467 80 G N 2.786 111.590 108.800 0.008 0.000 2.157 80 G HA2 -0.264 3.676 3.960 -0.033 0.000 0.248 80 G HA3 -0.264 3.676 3.960 -0.033 0.000 0.248 80 G C 0.155 175.059 174.900 0.006 0.000 0.979 80 G CA 0.550 45.653 45.100 0.005 0.000 0.650 80 G HN 1.033 nan 8.290 nan 0.000 0.529 81 T N -2.227 112.333 114.554 0.010 0.000 2.841 81 T HA 0.796 5.126 4.350 -0.033 0.000 0.296 81 T C -0.642 174.138 174.700 0.134 0.000 1.166 81 T CA -0.166 61.948 62.100 0.023 0.000 1.007 81 T CB 2.683 71.491 68.868 -0.100 0.000 1.253 81 T HN 1.658 nan 8.240 nan 0.000 0.511 82 Y N -0.756 119.502 120.300 -0.071 0.000 2.609 82 Y HA 0.868 5.399 4.550 -0.033 0.000 0.342 82 Y C -0.743 175.102 175.900 -0.092 0.000 1.058 82 Y CA -1.988 56.074 58.100 -0.063 0.000 1.055 82 Y CB 1.006 39.441 38.460 -0.041 0.000 1.292 82 Y HN 0.987 nan 8.280 nan 0.000 0.476 83 A N 2.885 125.603 122.820 -0.170 0.000 2.269 83 A HA 0.577 4.877 4.320 -0.033 0.000 0.302 83 A C -0.254 177.160 177.584 -0.285 0.000 1.266 83 A CA -0.776 51.081 52.037 -0.300 0.000 0.894 83 A CB 0.065 18.950 19.000 -0.192 0.000 1.147 83 A HN 0.792 nan 8.150 nan 0.000 0.537 84 R N 3.622 123.848 120.500 -0.456 0.000 2.229 84 R HA 0.469 4.789 4.340 -0.033 0.000 0.328 84 R C -0.850 175.397 176.300 -0.087 0.000 1.009 84 R CA -0.496 55.472 56.100 -0.219 0.000 0.864 84 R CB 0.344 30.483 30.300 -0.268 0.000 1.085 84 R HN 0.702 nan 8.270 nan 0.000 0.453 85 I N 4.483 125.047 120.570 -0.010 0.000 2.436 85 I HA 0.204 4.354 4.170 -0.033 0.000 0.289 85 I C 0.286 176.409 176.117 0.009 0.000 1.083 85 I CA 0.015 61.316 61.300 0.002 0.000 1.372 85 I CB 1.044 39.049 38.000 0.008 0.000 1.408 85 I HN 0.650 nan 8.210 nan 0.000 0.516 86 A N 9.288 132.113 122.820 0.008 0.000 2.380 86 A HA 0.857 5.157 4.320 -0.033 0.000 0.315 86 A C -2.651 174.945 177.584 0.020 0.000 1.101 86 A CA -1.721 50.324 52.037 0.014 0.000 0.771 86 A CB 1.412 20.414 19.000 0.002 0.000 1.287 86 A HN 0.431 nan 8.150 nan 0.000 0.436 87 P HA 0.261 nan 4.420 nan 0.000 0.275 87 P C -0.804 176.513 177.300 0.028 0.000 1.227 87 P CA -0.124 62.992 63.100 0.027 0.000 0.781 87 P CB 0.586 32.308 31.700 0.038 0.000 0.906 88 R N 1.072 121.589 120.500 0.028 0.000 2.490 88 R HA 0.162 4.482 4.340 -0.033 0.000 0.280 88 R C 1.691 178.016 176.300 0.042 0.000 1.077 88 R CA -0.172 55.949 56.100 0.034 0.000 1.065 88 R CB 0.217 30.541 30.300 0.040 0.000 1.003 88 R HN 0.540 nan 8.270 nan 0.000 0.470 89 S N 1.690 117.419 115.700 0.048 0.000 2.395 89 S HA -0.079 4.371 4.470 -0.033 0.000 0.225 89 S C 1.965 176.625 174.600 0.099 0.000 1.027 89 S CA 0.746 58.986 58.200 0.068 0.000 0.965 89 S CB -0.193 63.035 63.200 0.047 0.000 0.812 89 S HN 0.767 nan 8.310 nan 0.000 0.482 90 G N 2.355 111.205 108.800 0.083 0.000 2.421 90 G HA2 -0.052 3.888 3.960 -0.033 0.000 0.216 90 G HA3 -0.052 3.888 3.960 -0.033 0.000 0.216 90 G C 1.490 176.440 174.900 0.083 0.000 1.171 90 G CA 0.974 46.134 45.100 0.100 0.000 0.775 90 G HN 0.487 nan 8.290 nan 0.000 0.543 91 L N 0.675 121.934 121.223 0.060 0.000 2.042 91 L HA -0.123 4.197 4.340 -0.033 0.000 0.210 91 L C 3.467 180.302 176.870 -0.058 0.000 1.076 91 L CA 1.117 55.958 54.840 0.002 0.000 0.749 91 L CB -0.680 41.334 42.059 -0.076 0.000 0.893 91 L HN 0.336 nan 8.230 nan 0.000 0.432 92 A N -0.008 122.813 122.820 0.002 0.000 1.859 92 A HA -0.302 3.998 4.320 -0.033 0.000 0.217 92 A C 2.186 179.789 177.584 0.032 0.000 1.198 92 A CA 2.010 54.068 52.037 0.034 0.000 0.629 92 A CB -1.270 17.791 19.000 0.100 0.000 0.830 92 A HN 0.683 nan 8.150 nan 0.000 0.446 93 W N 0.547 121.813 121.300 -0.056 0.000 2.379 93 W HA -0.146 4.493 4.660 -0.036 0.000 0.307 93 W C 1.903 178.345 176.519 -0.129 0.000 1.200 93 W CA 2.014 59.318 57.345 -0.069 0.000 1.297 93 W CB -0.143 29.285 29.460 -0.054 0.000 1.140 93 W HN 0.344 nan 8.180 nan 0.000 0.507 94 K N -1.311 118.904 120.400 -0.308 0.000 2.167 94 K HA -0.112 4.188 4.320 -0.033 0.000 0.203 94 K C 1.351 177.476 176.600 -0.792 0.000 1.052 94 K CA 1.158 57.100 56.287 -0.576 0.000 0.956 94 K CB -0.217 31.956 32.500 -0.545 0.000 0.735 94 K HN 0.177 nan 8.250 nan 0.000 0.451 95 H N -1.254 117.643 119.070 -0.287 0.000 3.058 95 H HA 0.259 4.796 4.556 -0.033 0.000 0.266 95 H C -0.149 175.010 175.328 -0.282 0.000 1.135 95 H CA 0.069 55.930 56.048 -0.311 0.000 1.174 95 H CB 1.014 30.438 29.762 -0.564 0.000 1.581 95 H HN -0.025 nan 8.280 nan 0.000 0.553 96 S N 1.074 116.660 115.700 -0.189 0.000 3.587 96 S HA -0.150 4.300 4.470 -0.033 0.000 0.337 96 S C 0.474 175.014 174.600 -0.101 0.000 1.119 96 S CA 0.226 58.364 58.200 -0.105 0.000 0.976 96 S CB -1.552 61.613 63.200 -0.059 0.000 0.922 96 S HN 0.303 nan 8.310 nan 0.000 0.503 97 I N 2.052 122.526 120.570 -0.160 0.000 2.441 97 I HA 0.399 4.549 4.170 -0.033 0.000 0.287 97 I C 0.552 176.620 176.117 -0.081 0.000 1.049 97 I CA 0.179 61.366 61.300 -0.188 0.000 1.381 97 I CB 0.907 38.706 38.000 -0.335 0.000 1.409 97 I HN 0.166 nan 8.210 nan 0.000 0.523 98 D N 4.776 125.134 120.400 -0.071 0.000 2.527 98 D HA 0.420 5.040 4.640 -0.033 0.000 0.233 98 D C -0.980 175.318 176.300 -0.002 0.000 1.063 98 D CA -0.346 53.680 54.000 0.044 0.000 0.880 98 D CB 2.404 43.335 40.800 0.217 0.000 1.457 98 D HN 0.097 nan 8.370 nan 0.000 0.475 99 V N 2.368 122.289 119.914 0.011 0.000 2.432 99 V HA 0.629 4.729 4.120 -0.033 0.000 0.271 99 V C 1.183 177.251 176.094 -0.043 0.000 1.046 99 V CA -0.307 61.960 62.300 -0.054 0.000 0.945 99 V CB 0.915 32.725 31.823 -0.021 0.000 0.992 99 V HN 0.600 nan 8.190 nan 0.000 0.471 100 G N 2.849 111.493 108.800 -0.260 0.000 2.522 100 G HA2 0.663 4.603 3.960 -0.033 0.000 0.304 100 G HA3 0.663 4.603 3.960 -0.033 0.000 0.304 100 G C 0.391 175.246 174.900 -0.074 0.000 1.210 100 G CA 0.271 45.281 45.100 -0.150 0.000 0.960 100 G HN 1.456 nan 8.290 nan 0.000 0.497 101 A N -0.847 121.983 122.820 0.018 0.000 5.483 101 A HA 0.292 4.592 4.320 -0.033 0.000 0.309 101 A C 2.196 179.785 177.584 0.008 0.000 1.898 101 A CA 2.970 55.007 52.037 0.000 0.000 0.716 101 A CB -1.375 17.599 19.000 -0.043 0.000 1.309 101 A HN 2.933 nan 8.150 nan 0.000 0.380 102 G N -4.172 104.624 108.800 -0.007 0.000 2.176 102 G HA2 0.128 4.068 3.960 -0.033 0.000 0.232 102 G HA3 0.128 4.068 3.960 -0.033 0.000 0.232 102 G C 0.350 175.298 174.900 0.081 0.000 0.986 102 G CA 0.694 45.808 45.100 0.022 0.000 0.643 102 G HN 2.002 nan 8.290 nan 0.000 0.522 103 V N 3.272 123.228 119.914 0.070 0.000 2.322 103 V HA 0.414 4.514 4.120 -0.033 0.000 0.258 103 V C 0.302 176.435 176.094 0.065 0.000 1.074 103 V CA -0.613 61.768 62.300 0.135 0.000 0.909 103 V CB 0.889 32.694 31.823 -0.031 0.000 1.090 103 V HN 0.270 nan 8.190 nan 0.000 0.486 104 I N 3.855 124.513 120.570 0.147 0.000 2.307 104 I HA 0.358 4.507 4.170 -0.033 0.000 0.289 104 I C 0.417 176.622 176.117 0.147 0.000 1.021 104 I CA -0.679 60.656 61.300 0.057 0.000 1.224 104 I CB 0.997 39.042 38.000 0.075 0.000 1.376 104 I HN 0.445 nan 8.210 nan 0.000 0.470 105 D N 4.710 125.169 120.400 0.098 0.000 2.423 105 D HA 0.104 4.724 4.640 -0.033 0.000 0.238 105 D C 1.179 177.580 176.300 0.169 0.000 1.142 105 D CA 0.023 54.100 54.000 0.127 0.000 0.884 105 D CB 1.344 42.203 40.800 0.099 0.000 1.199 105 D HN 0.625 nan 8.370 nan 0.000 0.438 106 A N 2.285 125.186 122.820 0.136 0.000 2.024 106 A HA -0.210 4.089 4.320 -0.033 0.000 0.220 106 A C 1.185 178.856 177.584 0.145 0.000 1.164 106 A CA 1.663 53.773 52.037 0.120 0.000 0.643 106 A CB -0.182 18.866 19.000 0.081 0.000 0.806 106 A HN 0.600 nan 8.150 nan 0.000 0.451 107 D N -3.221 117.265 120.400 0.143 0.000 2.395 107 D HA 0.082 4.702 4.640 -0.033 0.000 0.213 107 D C 0.170 176.557 176.300 0.145 0.000 1.110 107 D CA -0.529 53.547 54.000 0.127 0.000 0.835 107 D CB -0.713 40.144 40.800 0.095 0.000 0.965 107 D HN 0.383 nan 8.370 nan 0.000 0.505 108 Y N 2.056 122.390 120.300 0.057 0.000 2.496 108 Y HA 0.262 4.791 4.550 -0.035 0.000 0.334 108 Y C 0.771 176.704 175.900 0.054 0.000 1.080 108 Y CA -0.141 57.989 58.100 0.050 0.000 1.355 108 Y CB 0.684 39.174 38.460 0.050 0.000 1.193 108 Y HN -0.229 nan 8.280 nan 0.000 0.523 109 R N 4.109 124.259 120.500 -0.582 0.000 2.476 109 R HA 0.244 4.564 4.340 -0.033 0.000 0.276 109 R C 0.629 176.589 176.300 -0.567 0.000 0.941 109 R CA 0.360 56.209 56.100 -0.419 0.000 1.088 109 R CB 0.475 30.661 30.300 -0.190 0.000 1.216 109 R HN 0.849 nan 8.270 nan 0.000 0.533 110 G N 2.441 110.554 108.800 -1.146 0.000 2.563 110 G HA2 0.307 4.247 3.960 -0.033 0.000 0.283 110 G HA3 0.307 4.247 3.960 -0.033 0.000 0.283 110 G C -2.410 172.335 174.900 -0.258 0.000 1.309 110 G CA -0.932 43.812 45.100 -0.594 0.000 1.022 110 G HN -0.109 nan 8.290 nan 0.000 0.501 111 P HA 0.171 nan 4.420 nan 0.000 0.271 111 P C -0.348 177.088 177.300 0.227 0.000 1.216 111 P CA -0.193 62.965 63.100 0.097 0.000 0.776 111 P CB 1.214 32.958 31.700 0.074 0.000 0.881 112 V N 3.537 123.562 119.914 0.185 0.000 2.385 112 V HA 0.499 4.599 4.120 -0.033 0.000 0.269 112 V C 1.115 177.273 176.094 0.107 0.000 1.043 112 V CA 0.084 62.493 62.300 0.183 0.000 0.906 112 V CB 0.687 32.611 31.823 0.168 0.000 0.995 112 V HN 0.775 nan 8.190 nan 0.000 0.467 113 G N 3.545 112.391 108.800 0.076 0.000 2.452 113 G HA2 0.602 4.541 3.960 -0.033 0.000 0.324 113 G HA3 0.602 4.541 3.960 -0.033 0.000 0.324 113 G C -1.019 173.887 174.900 0.011 0.000 1.214 113 G CA -0.541 44.583 45.100 0.040 0.000 0.947 113 G HN 0.511 nan 8.290 nan 0.000 0.478 114 V N 2.888 122.804 119.914 0.003 0.000 2.407 114 V HA 0.339 4.439 4.120 -0.033 0.000 0.278 114 V C 0.458 176.512 176.094 -0.067 0.000 1.037 114 V CA -0.601 61.686 62.300 -0.022 0.000 0.900 114 V CB 1.138 32.961 31.823 -0.001 0.000 0.983 114 V HN 0.734 nan 8.190 nan 0.000 0.459 115 I N 5.915 126.409 120.570 -0.127 0.000 2.365 115 I HA 0.540 4.690 4.170 -0.033 0.000 0.291 115 I C -0.831 175.091 176.117 -0.325 0.000 1.004 115 I CA 0.046 61.209 61.300 -0.228 0.000 1.311 115 I CB 0.709 38.536 38.000 -0.287 0.000 1.401 115 I HN 0.470 nan 8.210 nan 0.000 0.491 116 L N 7.340 128.388 121.223 -0.290 0.000 2.322 116 L HA 0.517 4.837 4.340 -0.033 0.000 0.281 116 L C -1.020 175.661 176.870 -0.314 0.000 1.014 116 L CA -0.573 54.120 54.840 -0.245 0.000 0.815 116 L CB 1.441 43.465 42.059 -0.059 0.000 1.247 116 L HN 0.532 nan 8.230 nan 0.000 0.421 117 F N 1.575 121.456 119.950 -0.115 0.000 2.450 117 F HA 0.360 4.868 4.527 -0.032 0.000 0.332 117 F C 0.509 176.065 175.800 -0.406 0.000 1.093 117 F CA -0.946 56.916 58.000 -0.229 0.000 1.003 117 F CB 1.201 40.043 39.000 -0.263 0.000 1.151 117 F HN 0.356 nan 8.300 nan 0.000 0.474 118 N N 1.996 120.634 118.700 -0.104 0.000 2.511 118 N HA 0.124 4.844 4.740 -0.033 0.000 0.249 118 N C -0.440 175.004 175.510 -0.110 0.000 0.971 118 N CA -0.266 52.711 53.050 -0.121 0.000 0.938 118 N CB 0.145 38.645 38.487 0.022 0.000 1.131 118 N HN 0.487 nan 8.380 nan 0.000 0.505 119 H N 0.605 119.696 119.070 0.035 0.000 2.605 119 H HA 0.228 4.765 4.556 -0.032 0.000 0.308 119 H C 0.193 175.508 175.328 -0.022 0.000 1.080 119 H CA -0.147 55.902 56.048 0.002 0.000 1.119 119 H CB -0.158 29.601 29.762 -0.005 0.000 1.479 119 H HN 0.553 nan 8.280 nan 0.000 0.537 120 S N -1.109 114.626 115.700 0.059 0.000 2.740 120 S HA 0.264 4.714 4.470 -0.033 0.000 0.300 120 S C 0.320 174.937 174.600 0.028 0.000 1.147 120 S CA -0.887 57.325 58.200 0.021 0.000 0.871 120 S CB 2.228 65.420 63.200 -0.013 0.000 1.173 120 S HN -0.016 nan 8.310 nan 0.000 0.510 121 D N 0.794 121.203 120.400 0.016 0.000 2.328 121 D HA 0.352 4.972 4.640 -0.033 0.000 0.221 121 D C 0.270 176.587 176.300 0.029 0.000 1.072 121 D CA 0.352 54.365 54.000 0.022 0.000 0.850 121 D CB 0.402 41.210 40.800 0.013 0.000 0.922 121 D HN 0.668 nan 8.370 nan 0.000 0.516 122 A N 0.923 123.766 122.820 0.039 0.000 2.303 122 A HA 0.311 4.611 4.320 -0.033 0.000 0.320 122 A C -0.198 177.438 177.584 0.087 0.000 1.192 122 A CA -0.723 51.349 52.037 0.058 0.000 0.821 122 A CB 1.205 20.243 19.000 0.064 0.000 1.188 122 A HN -0.198 nan 8.150 nan 0.000 0.492 123 D N 0.862 121.307 120.400 0.075 0.000 2.472 123 D HA 0.185 4.805 4.640 -0.033 0.000 0.237 123 D C -0.789 175.592 176.300 0.135 0.000 1.141 123 D CA 1.115 55.164 54.000 0.082 0.000 0.875 123 D CB 0.398 41.220 40.800 0.037 0.000 1.192 123 D HN 0.343 nan 8.370 nan 0.000 0.450 124 F N 1.759 121.686 119.950 -0.039 0.000 2.402 124 F HA 0.256 4.764 4.527 -0.032 0.000 0.355 124 F C 0.098 175.838 175.800 -0.100 0.000 1.123 124 F CA -1.145 56.795 58.000 -0.100 0.000 1.021 124 F CB 1.121 40.042 39.000 -0.131 0.000 1.160 124 F HN 0.084 nan 8.300 nan 0.000 0.451 125 E N 4.414 124.204 120.200 -0.683 0.000 2.289 125 E HA 0.411 4.741 4.350 -0.033 0.000 0.278 125 E C -1.256 174.769 176.600 -0.959 0.000 1.032 125 E CA -0.337 55.702 56.400 -0.602 0.000 0.854 125 E CB 1.179 30.674 29.700 -0.341 0.000 1.046 125 E HN 0.529 nan 8.360 nan 0.000 0.409 126 V N 4.728 124.287 119.914 -0.592 0.000 2.384 126 V HA 0.512 4.612 4.120 -0.033 0.000 0.287 126 V C -1.089 174.891 176.094 -0.191 0.000 1.020 126 V CA -0.830 61.219 62.300 -0.418 0.000 0.850 126 V CB 1.347 33.004 31.823 -0.276 0.000 0.987 126 V HN 0.469 nan 8.190 nan 0.000 0.436 127 K N 5.414 125.729 120.400 -0.141 0.000 2.118 127 K HA 0.368 4.668 4.320 -0.033 0.000 0.267 127 K C -0.327 176.288 176.600 0.025 0.000 0.991 127 K CA -0.744 55.520 56.287 -0.039 0.000 0.916 127 K CB 1.284 33.759 32.500 -0.042 0.000 1.041 127 K HN 0.832 nan 8.250 nan 0.000 0.455 128 F N 1.210 121.131 119.950 -0.047 0.000 2.623 128 F HA 0.165 4.693 4.527 0.002 0.000 0.386 128 F C 1.224 177.013 175.800 -0.018 0.000 1.068 128 F CA 1.597 59.579 58.000 -0.029 0.000 1.265 128 F CB -0.003 38.983 39.000 -0.024 0.000 1.026 128 F HN 0.831 nan 8.300 nan 0.000 0.568 129 G N 3.277 111.777 108.800 -0.500 0.000 2.199 129 G HA2 -0.278 3.662 3.960 -0.033 0.000 0.254 129 G HA3 -0.278 3.662 3.960 -0.033 0.000 0.254 129 G C -0.083 174.693 174.900 -0.207 0.000 0.982 129 G CA 0.058 44.865 45.100 -0.487 0.000 0.632 129 G HN 0.786 nan 8.290 nan 0.000 0.529 130 D N 0.770 121.097 120.400 -0.121 0.000 2.443 130 D HA 0.367 4.987 4.640 -0.033 0.000 0.239 130 D C 1.078 177.375 176.300 -0.005 0.000 1.136 130 D CA 0.156 54.130 54.000 -0.045 0.000 0.879 130 D CB 0.424 41.207 40.800 -0.028 0.000 1.195 130 D HN 0.394 nan 8.370 nan 0.000 0.443 131 R N 1.891 122.406 120.500 0.025 0.000 2.265 131 R HA 0.295 4.615 4.340 -0.033 0.000 0.314 131 R C 1.062 177.408 176.300 0.078 0.000 1.053 131 R CA -0.172 55.954 56.100 0.044 0.000 0.931 131 R CB 0.804 31.129 30.300 0.042 0.000 1.024 131 R HN 0.539 nan 8.270 nan 0.000 0.457 132 I N -1.748 118.867 120.570 0.075 0.000 4.288 132 I HA 0.487 4.637 4.170 -0.033 0.000 0.331 132 I C 0.296 176.451 176.117 0.063 0.000 1.322 132 I CA -0.169 61.188 61.300 0.095 0.000 1.149 132 I CB 0.808 38.865 38.000 0.095 0.000 1.112 132 I HN 0.484 nan 8.210 nan 0.000 0.403 133 A N 1.631 124.484 122.820 0.055 0.000 2.467 133 A HA 0.699 4.999 4.320 -0.033 0.000 0.301 133 A C -1.734 175.882 177.584 0.054 0.000 1.126 133 A CA -0.609 51.454 52.037 0.044 0.000 0.632 133 A CB 1.029 20.050 19.000 0.034 0.000 1.331 133 A HN 0.379 nan 8.150 nan 0.000 0.482 134 Q N -0.114 119.716 119.800 0.050 0.000 2.389 134 Q HA 0.778 5.098 4.340 -0.033 0.000 0.277 134 Q C -1.668 174.368 176.000 0.062 0.000 1.082 134 Q CA -0.692 55.151 55.803 0.066 0.000 0.810 134 Q CB 2.192 30.958 28.738 0.046 0.000 1.374 134 Q HN 0.843 nan 8.270 nan 0.000 0.422 135 L N 3.377 124.664 121.223 0.106 0.000 2.282 135 L HA 0.614 4.934 4.340 -0.033 0.000 0.288 135 L C -1.425 175.482 176.870 0.062 0.000 1.033 135 L CA -0.769 54.104 54.840 0.055 0.000 0.807 135 L CB 0.924 43.018 42.059 0.060 0.000 1.209 135 L HN 0.692 nan 8.230 nan 0.000 0.423 136 I N 6.124 126.655 120.570 -0.066 0.000 2.436 136 I HA 0.334 4.484 4.170 -0.033 0.000 0.289 136 I C -0.525 175.446 176.117 -0.243 0.000 1.010 136 I CA -0.529 60.712 61.300 -0.099 0.000 1.098 136 I CB 1.971 39.908 38.000 -0.106 0.000 1.266 136 I HN 0.489 nan 8.210 nan 0.000 0.434 137 I N 6.028 126.471 120.570 -0.212 0.000 2.269 137 I HA 0.189 4.339 4.170 -0.033 0.000 0.293 137 I C 0.228 176.196 176.117 -0.249 0.000 1.106 137 I CA -0.228 60.893 61.300 -0.299 0.000 1.248 137 I CB 0.105 37.927 38.000 -0.296 0.000 1.444 137 I HN 0.535 nan 8.210 nan 0.000 0.497 138 E N 6.606 126.588 120.200 -0.363 0.000 2.259 138 E HA 0.270 4.600 4.350 -0.033 0.000 0.281 138 E C -0.514 176.038 176.600 -0.081 0.000 1.027 138 E CA -0.702 55.558 56.400 -0.232 0.000 0.838 138 E CB 1.490 31.006 29.700 -0.307 0.000 1.066 138 E HN 0.417 nan 8.360 nan 0.000 0.401 139 K N 3.247 123.629 120.400 -0.030 0.000 2.298 139 K HA 0.341 4.641 4.320 -0.033 0.000 0.280 139 K C 0.262 176.896 176.600 0.057 0.000 1.032 139 K CA 0.019 56.310 56.287 0.007 0.000 0.958 139 K CB 0.490 32.985 32.500 -0.008 0.000 0.978 139 K HN 0.468 nan 8.250 nan 0.000 0.472 140 I N -1.340 119.269 120.570 0.065 0.000 3.174 140 I HA 0.589 4.739 4.170 -0.033 0.000 0.313 140 I C -0.660 175.476 176.117 0.032 0.000 1.155 140 I CA -1.374 59.965 61.300 0.066 0.000 0.977 140 I CB 1.921 39.978 38.000 0.094 0.000 1.248 140 I HN 0.326 nan 8.210 nan 0.000 0.453 141 V N -0.020 119.905 119.914 0.019 0.000 2.815 141 V HA 0.801 4.901 4.120 -0.033 0.000 0.314 141 V C 0.081 176.176 176.094 0.001 0.000 1.064 141 V CA 0.075 62.381 62.300 0.010 0.000 0.952 141 V CB 1.414 33.241 31.823 0.007 0.000 1.020 141 V HN 0.967 nan 8.190 nan 0.000 0.439 142 T N 0.783 115.338 114.554 0.002 0.000 3.630 142 T HA 0.494 4.824 4.350 -0.033 0.000 0.238 142 T C -1.717 172.982 174.700 -0.001 0.000 1.195 142 T CA -0.700 61.398 62.100 -0.004 0.000 1.433 142 T CB -0.189 68.678 68.868 -0.001 0.000 0.940 142 T HN 0.888 nan 8.240 nan 0.000 0.641 143 P HA 0.340 nan 4.420 nan 0.000 0.274 143 P C -0.633 176.666 177.300 -0.001 0.000 1.237 143 P CA -0.367 62.733 63.100 0.000 0.000 0.793 143 P CB 0.729 32.429 31.700 0.000 0.000 0.977 144 D N 0.747 121.147 120.400 0.000 0.000 2.502 144 D HA 0.052 4.672 4.640 -0.033 0.000 0.249 144 D C 0.365 176.664 176.300 -0.002 0.000 1.188 144 D CA 0.216 54.216 54.000 0.000 0.000 0.890 144 D CB 0.337 41.138 40.800 0.002 0.000 1.140 144 D HN 0.107 nan 8.370 nan 0.000 0.505 145 V N 1.395 121.307 119.914 -0.003 0.000 2.655 145 V HA 0.180 4.280 4.120 -0.033 0.000 0.300 145 V C 0.583 176.676 176.094 -0.003 0.000 1.044 145 V CA -0.561 61.736 62.300 -0.004 0.000 1.095 145 V CB 1.262 33.082 31.823 -0.005 0.000 0.952 145 V HN 0.261 nan 8.190 nan 0.000 0.485 146 V N 3.921 123.834 119.914 -0.002 0.000 2.577 146 V HA 0.455 4.555 4.120 -0.033 0.000 0.303 146 V C -0.058 176.035 176.094 -0.002 0.000 1.042 146 V CA -0.531 61.768 62.300 -0.002 0.000 0.872 146 V CB 1.604 33.426 31.823 -0.001 0.000 0.998 146 V HN 1.144 nan 8.190 nan 0.000 0.423 147 E N 4.869 125.068 120.200 -0.002 0.000 2.360 147 E HA 0.517 4.847 4.350 -0.033 0.000 0.269 147 E C -0.719 175.880 176.600 -0.001 0.000 1.022 147 E CA -0.267 56.132 56.400 -0.002 0.000 0.887 147 E CB 1.591 31.290 29.700 -0.002 0.000 0.990 147 E HN 0.812 nan 8.360 nan 0.000 0.426 148 V N 1.250 121.163 119.914 -0.001 0.000 3.040 148 V HA 0.332 4.431 4.120 -0.033 0.000 0.312 148 V C 0.113 176.206 176.094 -0.001 0.000 1.115 148 V CA -0.738 61.561 62.300 -0.001 0.000 0.998 148 V CB 1.981 33.804 31.823 -0.001 0.000 1.042 148 V HN 0.722 nan 8.190 nan 0.000 0.433 149 D N 0.751 121.150 120.400 -0.001 0.000 2.249 149 D HA 0.116 4.736 4.640 -0.033 0.000 0.205 149 D C -0.007 176.293 176.300 -0.001 0.000 0.962 149 D CA 1.657 55.657 54.000 -0.001 0.000 0.860 149 D CB 0.533 41.333 40.800 -0.001 0.000 0.955 149 D HN 0.892 nan 8.370 nan 0.000 0.505 150 D N -0.348 120.052 120.400 -0.001 0.000 2.936 150 D HA 0.278 4.898 4.640 -0.033 0.000 0.238 150 D C -1.132 175.168 176.300 -0.001 0.000 1.248 150 D CA -0.486 53.513 54.000 -0.001 0.000 0.903 150 D CB 1.631 42.431 40.800 -0.001 0.000 1.544 150 D HN -0.215 nan 8.370 nan 0.000 0.543 151 L N 2.867 124.090 121.223 -0.001 0.000 2.334 151 L HA 0.378 4.698 4.340 -0.033 0.000 0.277 151 L C 0.818 177.688 176.870 -0.001 0.000 1.075 151 L CA -0.733 54.106 54.840 -0.001 0.000 0.804 151 L CB 1.288 43.346 42.059 -0.002 0.000 1.174 151 L HN 0.525 nan 8.230 nan 0.000 0.438 152 D N 0.000 120.399 120.400 -0.001 0.000 6.856 152 D HA 0.000 4.620 4.640 -0.033 0.000 0.175 152 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 152 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 152 D HN 0.000 nan 8.370 nan 0.000 0.683