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 1rsu_1_B DATA FIRST_RESID 13 DATA SEQUENCE MEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK VKP 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 13 M HA 0.000 nan 4.480 nan 0.000 0.227 13 M C 0.000 176.320 176.300 0.034 0.000 1.140 13 M CA 0.000 55.343 55.300 0.073 0.000 0.988 13 M CB 0.000 32.654 32.600 0.089 0.000 1.302 14 E N 3.567 123.772 120.200 0.009 0.000 1.858 14 E HA 0.053 nan 4.350 nan 0.000 0.267 14 E C -0.021 176.471 176.600 -0.180 0.000 1.215 14 E CA -0.952 55.373 56.400 -0.126 0.000 0.952 14 E CB -0.359 29.151 29.700 -0.317 0.000 1.058 14 E HN -0.450 7.956 8.360 0.076 0.000 0.407 15 A N 6.125 128.885 122.820 -0.099 0.000 1.972 15 A HA -0.118 nan 4.320 nan 0.000 0.219 15 A C 1.064 178.591 177.584 -0.096 0.000 1.169 15 A CA 2.168 54.152 52.037 -0.088 0.000 0.635 15 A CB -0.199 18.773 19.000 -0.046 0.000 0.810 15 A HN -0.038 8.078 8.150 -0.057 0.000 0.446 16 G N -2.598 106.142 108.800 -0.099 0.000 2.469 16 G HA2 -0.248 nan 3.960 nan 0.000 0.220 16 G HA3 -0.248 nan 3.960 nan 0.000 0.220 16 G C 1.140 175.965 174.900 -0.124 0.000 1.136 16 G CA 1.560 46.627 45.100 -0.056 0.000 0.759 16 G HN -0.545 7.894 8.290 -0.091 -0.203 0.562 17 I N -0.370 119.992 120.570 -0.348 0.000 2.585 17 I HA -0.156 nan 4.170 nan 0.000 0.254 17 I C -0.039 176.064 176.117 -0.023 0.000 1.129 17 I CA 1.523 62.682 61.300 -0.235 0.000 1.455 17 I CB 0.581 38.231 38.000 -0.583 0.000 1.111 17 I HN -0.934 6.956 8.210 -0.402 0.078 0.433 18 T N 2.300 116.758 114.554 -0.161 0.000 2.902 18 T HA -0.187 nan 4.350 nan 0.000 0.301 18 T C -0.373 174.232 174.700 -0.158 0.000 1.012 18 T CA 2.826 64.825 62.100 -0.169 0.000 1.151 18 T CB -0.523 68.247 68.868 -0.164 0.000 0.946 18 T HN -0.422 7.618 8.240 -0.206 0.077 0.542 19 G N 7.207 115.876 108.800 -0.218 0.000 2.340 19 G HA2 -0.106 nan 3.960 nan 0.000 0.282 19 G HA3 -0.106 nan 3.960 nan 0.000 0.282 19 G C -2.851 171.806 174.900 -0.404 0.000 1.312 19 G CA 0.018 44.933 45.100 -0.310 0.000 0.942 19 G HN 0.262 8.404 8.290 -0.247 0.000 0.495 20 T N 2.895 117.144 114.554 -0.508 0.000 2.795 20 T HA 0.696 nan 4.350 nan 0.000 0.282 20 T C -0.510 173.730 174.700 -0.766 0.000 0.980 20 T CA 0.010 61.778 62.100 -0.552 0.000 1.012 20 T CB 0.769 69.369 68.868 -0.448 0.000 0.936 20 T HN 0.099 8.051 8.240 -0.480 0.000 0.457 21 W N 5.523 126.490 121.300 -0.555 0.000 2.781 21 W HA 0.489 nan 4.660 nan 0.000 0.345 21 W C -1.547 174.787 176.519 -0.307 0.000 1.085 21 W CA -1.558 55.632 57.345 -0.258 0.000 1.198 21 W CB 3.956 33.432 29.460 0.027 0.000 1.423 21 W HN 1.010 8.893 8.180 -0.321 0.104 0.532 22 Y N -0.955 119.673 120.300 0.547 0.000 2.442 22 Y HA 0.417 nan 4.550 nan 0.000 0.344 22 Y C -1.305 174.824 175.900 0.382 0.000 0.976 22 Y CA -1.530 56.803 58.100 0.387 0.000 1.040 22 Y CB 3.093 41.665 38.460 0.188 0.000 1.228 22 Y HN 1.015 9.710 8.280 0.691 0.000 0.451 23 N N 1.339 120.235 118.700 0.328 0.000 2.538 23 N HA 0.406 nan 4.740 nan 0.000 0.292 23 N C 1.522 177.060 175.510 0.047 0.000 1.262 23 N CA -1.881 51.110 53.050 -0.099 0.000 0.976 23 N CB 0.889 39.056 38.487 -0.533 0.000 1.161 23 N HN -0.216 8.385 8.380 0.367 0.000 0.598 24 Q N -0.304 119.495 119.800 -0.002 0.000 2.181 24 Q HA -0.243 nan 4.340 nan 0.000 0.205 24 Q C 1.184 177.216 176.000 0.052 0.000 0.980 24 Q CA 3.101 58.928 55.803 0.040 0.000 0.862 24 Q CB -0.573 28.188 28.738 0.038 0.000 0.905 24 Q HN 0.459 8.685 8.270 -0.074 0.000 0.429 25 L N -3.741 117.518 121.223 0.061 0.000 2.492 25 L HA -0.032 nan 4.340 nan 0.000 0.223 25 L C 0.412 177.330 176.870 0.081 0.000 1.132 25 L CA 0.056 54.937 54.840 0.068 0.000 0.850 25 L CB 0.169 42.275 42.059 0.078 0.000 0.966 25 L HN -0.421 7.951 8.230 0.055 -0.109 0.454 26 G N -2.842 106.024 108.800 0.110 0.000 2.201 26 G HA2 -0.307 nan 3.960 nan 0.000 0.212 26 G HA3 -0.307 nan 3.960 nan 0.000 0.212 26 G C -0.091 174.915 174.900 0.176 0.000 0.994 26 G CA -0.250 44.925 45.100 0.126 0.000 0.644 26 G HN -0.491 7.816 8.290 0.123 0.056 0.508 27 S N 2.623 118.422 115.700 0.165 0.000 2.560 27 S HA 0.064 nan 4.470 nan 0.000 0.284 27 S C -0.721 173.926 174.600 0.079 0.000 1.327 27 S CA 1.200 59.461 58.200 0.102 0.000 1.055 27 S CB 0.595 63.874 63.200 0.132 0.000 0.868 27 S HN -0.487 8.052 8.310 0.159 -0.133 0.506 28 T N 5.708 120.212 114.554 -0.083 0.000 2.797 28 T HA 0.558 nan 4.350 nan 0.000 0.279 28 T C -2.053 172.474 174.700 -0.288 0.000 0.991 28 T CA -0.439 61.582 62.100 -0.132 0.000 0.979 28 T CB 1.533 70.364 68.868 -0.062 0.000 0.943 28 T HN 0.457 8.624 8.240 -0.121 0.000 0.444 29 F N 7.817 127.508 119.950 -0.432 0.000 2.403 29 F HA 0.752 nan 4.527 nan 0.000 0.355 29 F C -2.793 172.803 175.800 -0.340 0.000 1.119 29 F CA -2.821 54.893 58.000 -0.476 0.000 1.007 29 F CB 2.098 40.705 39.000 -0.655 0.000 1.194 29 F HN 0.830 9.066 8.300 -0.106 0.000 0.443 30 I N 8.721 128.994 120.570 -0.495 0.000 2.339 30 I HA 0.606 nan 4.170 nan 0.000 0.290 30 I C -2.389 173.349 176.117 -0.632 0.000 0.994 30 I CA -0.882 60.114 61.300 -0.507 0.000 1.191 30 I CB 1.186 39.012 38.000 -0.290 0.000 1.343 30 I HN 0.683 8.716 8.210 -0.296 0.000 0.458 31 V N 8.357 127.849 119.914 -0.704 0.000 3.007 31 V HA 0.701 nan 4.120 nan 0.000 0.311 31 V C -2.309 173.557 176.094 -0.381 0.000 1.120 31 V CA -1.992 59.932 62.300 -0.627 0.000 0.980 31 V CB 4.908 36.124 31.823 -1.012 0.000 1.033 31 V HN 0.646 8.470 8.190 -0.611 0.000 0.429 32 T N 8.170 122.557 114.554 -0.278 0.000 2.809 32 T HA 0.589 nan 4.350 nan 0.000 0.284 32 T C -1.927 172.665 174.700 -0.179 0.000 0.992 32 T CA -1.053 60.929 62.100 -0.197 0.000 0.957 32 T CB 1.827 70.614 68.868 -0.134 0.000 0.942 32 T HN 0.593 8.677 8.240 -0.261 0.000 0.439 33 A N 7.740 130.435 122.820 -0.209 0.000 2.316 33 A HA 0.558 nan 4.320 nan 0.000 0.311 33 A C -0.379 177.204 177.584 -0.000 0.000 1.339 33 A CA -1.412 50.487 52.037 -0.229 0.000 0.960 33 A CB 0.337 18.981 19.000 -0.594 0.000 1.152 33 A HN 0.623 8.645 8.150 -0.214 0.000 0.547 34 G N 1.695 110.574 108.800 0.132 0.000 2.544 34 G HA2 -0.096 nan 3.960 nan 0.000 0.242 34 G HA3 -0.096 nan 3.960 nan 0.000 0.242 34 G C 0.163 175.169 174.900 0.176 0.000 1.247 34 G CA -1.021 44.150 45.100 0.118 0.000 0.840 34 G HN 0.337 8.616 8.290 0.148 0.100 0.578 35 A N 1.517 124.391 122.820 0.090 0.000 2.070 35 A HA -0.163 nan 4.320 nan 0.000 0.220 35 A C 0.160 177.757 177.584 0.022 0.000 1.159 35 A CA 2.573 54.653 52.037 0.071 0.000 0.656 35 A CB -0.508 18.513 19.000 0.035 0.000 0.800 35 A HN 0.451 8.635 8.150 0.056 0.000 0.453 36 D N -5.681 114.724 120.400 0.008 0.000 2.347 36 D HA -0.088 nan 4.640 nan 0.000 0.215 36 D C 0.843 177.073 176.300 -0.115 0.000 0.976 36 D CA -0.156 53.821 54.000 -0.039 0.000 0.884 36 D CB -0.238 40.553 40.800 -0.015 0.000 0.915 36 D HN -0.172 8.179 8.370 0.032 0.038 0.526 37 G N -2.245 106.456 108.800 -0.165 0.000 2.168 37 G HA2 -0.363 nan 3.960 nan 0.000 0.197 37 G HA3 -0.363 nan 3.960 nan 0.000 0.197 37 G C -1.652 173.214 174.900 -0.057 0.000 0.997 37 G CA -0.346 44.474 45.100 -0.465 0.000 0.658 37 G HN -0.264 7.848 8.290 -0.019 0.166 0.513 38 A N -0.074 122.816 122.820 0.117 0.000 2.316 38 A HA 0.712 nan 4.320 nan 0.000 0.284 38 A C -1.821 175.891 177.584 0.213 0.000 1.115 38 A CA -0.952 51.172 52.037 0.144 0.000 0.812 38 A CB 1.419 20.464 19.000 0.075 0.000 1.064 38 A HN -0.481 7.993 8.150 0.101 -0.263 0.489 39 L N 1.060 122.376 121.223 0.155 0.000 2.362 39 L HA 0.643 nan 4.340 nan 0.000 0.275 39 L C -1.110 175.772 176.870 0.020 0.000 0.998 39 L CA -0.927 53.950 54.840 0.062 0.000 0.820 39 L CB 2.604 44.714 42.059 0.085 0.000 1.270 39 L HN 0.216 8.457 8.230 0.146 0.077 0.415 40 T N 4.431 118.954 114.554 -0.051 0.000 2.933 40 T HA 0.737 nan 4.350 nan 0.000 0.305 40 T C -1.644 172.987 174.700 -0.116 0.000 1.092 40 T CA -0.656 61.414 62.100 -0.050 0.000 1.008 40 T CB 3.640 72.487 68.868 -0.034 0.000 1.102 40 T HN 0.215 8.397 8.240 -0.098 0.000 0.469 41 G N 3.011 111.755 108.800 -0.093 0.000 2.399 41 G HA2 0.403 nan 3.960 nan 0.000 0.256 41 G HA3 0.403 nan 3.960 nan 0.000 0.256 41 G C -2.839 172.025 174.900 -0.061 0.000 1.236 41 G CA 1.254 46.276 45.100 -0.131 0.000 0.914 41 G HN -0.197 8.065 8.290 -0.047 0.000 0.482 42 T N -3.273 111.244 114.554 -0.061 0.000 2.883 42 T HA 0.859 nan 4.350 nan 0.000 0.301 42 T C -2.724 172.052 174.700 0.127 0.000 1.158 42 T CA -1.870 60.256 62.100 0.045 0.000 1.007 42 T CB 3.666 72.547 68.868 0.023 0.000 1.186 42 T HN 0.144 8.299 8.240 -0.142 0.000 0.499 43 Y N 1.581 121.948 120.300 0.113 0.000 2.409 43 Y HA 0.738 nan 4.550 nan 0.000 0.343 43 Y C -2.779 173.289 175.900 0.280 0.000 0.973 43 Y CA -1.755 56.461 58.100 0.194 0.000 1.064 43 Y CB 3.491 42.080 38.460 0.214 0.000 1.207 43 Y HN 0.753 9.239 8.280 0.343 0.000 0.452 44 E N 2.398 122.664 120.200 0.110 0.000 2.458 44 E HA 0.543 nan 4.350 nan 0.000 0.278 44 E C -1.752 174.933 176.600 0.142 0.000 1.004 44 E CA -2.511 54.016 56.400 0.211 0.000 0.823 44 E CB 4.455 34.223 29.700 0.114 0.000 1.396 44 E HN 0.841 9.058 8.360 -0.238 0.000 0.463 45 S N -1.793 114.009 115.700 0.171 0.000 2.655 45 S HA 0.068 nan 4.470 nan 0.000 0.265 45 S C 0.870 175.527 174.600 0.094 0.000 1.240 45 S CA -0.943 57.338 58.200 0.134 0.000 0.986 45 S CB 1.404 64.678 63.200 0.124 0.000 0.985 45 S HN -0.031 8.388 8.310 0.182 0.000 0.562 46 A N -0.170 122.702 122.820 0.088 0.000 1.865 46 A HA -0.119 nan 4.320 nan 0.000 0.217 46 A C 0.998 178.616 177.584 0.057 0.000 1.191 46 A CA 2.564 54.648 52.037 0.077 0.000 0.623 46 A CB -0.482 18.554 19.000 0.060 0.000 0.826 46 A HN 0.469 8.673 8.150 0.090 0.000 0.444 47 V N -5.366 114.575 119.914 0.044 0.000 2.346 47 V HA 0.139 nan 4.120 nan 0.000 0.320 47 V C -0.100 176.008 176.094 0.025 0.000 1.663 47 V CA -2.355 59.961 62.300 0.027 0.000 1.667 47 V CB -2.989 28.843 31.823 0.016 0.000 1.465 47 V HN -0.227 7.993 8.190 0.049 0.000 0.524 48 G N 3.881 112.701 108.800 0.035 0.000 2.467 48 G HA2 -0.310 nan 3.960 nan 0.000 0.283 48 G HA3 -0.310 nan 3.960 nan 0.000 0.283 48 G C -1.047 173.852 174.900 -0.002 0.000 0.615 48 G CA 0.696 45.813 45.100 0.029 0.000 2.098 48 G HN -0.014 8.224 8.290 0.044 0.079 0.546 49 N N 0.341 119.027 118.700 -0.023 0.000 2.463 49 N HA 0.131 nan 4.740 nan 0.000 0.270 49 N C 0.727 176.172 175.510 -0.108 0.000 1.205 49 N CA -1.133 51.876 53.050 -0.069 0.000 0.974 49 N CB 1.620 40.051 38.487 -0.093 0.000 1.197 49 N HN -0.180 8.152 8.380 -0.010 0.042 0.504 50 A N 1.298 124.023 122.820 -0.158 0.000 1.986 50 A HA -0.332 nan 4.320 nan 0.000 0.220 50 A C 1.740 179.123 177.584 -0.336 0.000 1.171 50 A CA 2.966 54.897 52.037 -0.178 0.000 0.640 50 A CB -0.430 18.493 19.000 -0.129 0.000 0.811 50 A HN 0.616 8.680 8.150 -0.143 0.000 0.451 51 E N -3.960 115.892 120.200 -0.581 0.000 2.265 51 E HA -0.255 nan 4.350 nan 0.000 0.196 51 E C 0.930 177.418 176.600 -0.187 0.000 0.996 51 E CA 2.570 58.602 56.400 -0.613 0.000 0.832 51 E CB -0.610 28.776 29.700 -0.523 0.000 0.756 51 E HN 0.281 8.310 8.360 -0.503 0.029 0.491 52 S N -4.183 111.467 115.700 -0.083 0.000 2.540 52 S HA 0.035 nan 4.470 nan 0.000 0.218 52 S C -0.099 174.611 174.600 0.182 0.000 0.977 52 S CA -0.419 57.859 58.200 0.131 0.000 0.918 52 S CB 1.106 64.393 63.200 0.145 0.000 0.806 52 S HN -0.279 7.794 8.310 -0.116 0.169 0.496 53 R N 2.658 123.128 120.500 -0.050 0.000 2.312 53 R HA 0.063 nan 4.340 nan 0.000 0.311 53 R C -1.267 174.918 176.300 -0.192 0.000 1.004 53 R CA 0.152 56.262 56.100 0.016 0.000 0.902 53 R CB 1.159 31.459 30.300 0.000 0.000 1.073 53 R HN -0.676 7.338 8.270 -0.140 0.172 0.457 54 Y N 4.329 124.733 120.300 0.173 0.000 2.512 54 Y HA 0.125 nan 4.550 nan 0.000 0.348 54 Y C -1.263 174.661 175.900 0.039 0.000 0.990 54 Y CA -1.138 57.015 58.100 0.089 0.000 1.033 54 Y CB 3.894 42.362 38.460 0.014 0.000 1.259 54 Y HN 0.695 9.231 8.280 0.427 0.000 0.461 55 V N 1.580 121.577 119.914 0.138 0.000 2.686 55 V HA 0.351 nan 4.120 nan 0.000 0.295 55 V C -1.096 175.031 176.094 0.056 0.000 1.055 55 V CA 1.185 63.528 62.300 0.071 0.000 1.050 55 V CB -0.568 31.278 31.823 0.038 0.000 0.984 55 V HN 0.753 9.026 8.190 0.138 0.000 0.482 56 L N 1.836 123.093 121.223 0.057 0.000 2.371 56 L HA 0.934 nan 4.340 nan 0.000 0.262 56 L C -1.928 174.988 176.870 0.077 0.000 1.006 56 L CA -1.402 53.490 54.840 0.087 0.000 0.818 56 L CB 3.518 45.647 42.059 0.116 0.000 1.354 56 L HN 0.186 8.440 8.230 0.041 0.000 0.415 57 T N 1.201 115.832 114.554 0.127 0.000 2.923 57 T HA 0.714 nan 4.350 nan 0.000 0.311 57 T C -1.722 173.095 174.700 0.195 0.000 1.183 57 T CA -1.033 61.136 62.100 0.115 0.000 1.020 57 T CB 3.255 72.169 68.868 0.076 0.000 1.165 57 T HN -0.026 8.316 8.240 0.171 0.000 0.482 58 G N 2.910 111.824 108.800 0.189 0.000 2.561 58 G HA2 0.734 nan 3.960 nan 0.000 0.310 58 G HA3 0.734 nan 3.960 nan 0.000 0.310 58 G C -2.909 172.109 174.900 0.198 0.000 1.292 58 G CA 0.597 45.841 45.100 0.241 0.000 0.811 58 G HN 0.321 8.697 8.290 0.142 0.000 0.482 59 R N -2.867 117.766 120.500 0.220 0.000 2.774 59 R HA 1.024 nan 4.340 nan 0.000 0.272 59 R C -2.124 174.339 176.300 0.271 0.000 1.000 59 R CA -2.047 54.167 56.100 0.189 0.000 0.906 59 R CB 4.981 35.336 30.300 0.092 0.000 1.227 59 R HN 0.313 8.733 8.270 0.250 0.000 0.468 60 Y N -2.719 117.617 120.300 0.060 0.000 2.597 60 Y HA 0.501 nan 4.550 nan 0.000 0.340 60 Y C -2.172 173.752 175.900 0.040 0.000 1.097 60 Y CA -2.219 55.916 58.100 0.058 0.000 1.037 60 Y CB 2.333 40.817 38.460 0.040 0.000 1.305 60 Y HN 0.279 8.558 8.280 -0.001 0.000 0.463 61 D N 1.725 122.122 120.400 -0.004 0.000 2.342 61 D HA -0.037 nan 4.640 nan 0.000 0.260 61 D C 0.016 176.205 176.300 -0.186 0.000 1.278 61 D CA -0.105 53.841 54.000 -0.090 0.000 0.910 61 D CB 0.098 40.926 40.800 0.047 0.000 1.079 61 D HN -0.109 8.378 8.370 0.195 0.000 0.496 62 S N 5.574 121.026 115.700 -0.412 0.000 2.603 62 S HA -0.110 nan 4.470 nan 0.000 0.220 62 S C 0.134 174.708 174.600 -0.043 0.000 0.967 62 S CA 0.704 58.723 58.200 -0.300 0.000 0.920 62 S CB 0.610 63.569 63.200 -0.401 0.000 0.773 62 S HN 0.237 8.301 8.310 -0.410 0.000 0.529 63 A N 1.819 124.622 122.820 -0.027 0.000 3.355 63 A HA 0.442 nan 4.320 nan 0.000 0.290 63 A C -2.700 174.906 177.584 0.035 0.000 0.973 63 A CA -1.815 50.229 52.037 0.012 0.000 0.933 63 A CB 0.240 19.236 19.000 -0.005 0.000 1.138 63 A HN -0.492 7.833 8.150 -0.056 -0.209 0.490 64 P HA -0.045 nan 4.420 nan 0.000 0.271 64 P C -0.913 176.427 177.300 0.067 0.000 1.233 64 P CA -0.134 63.015 63.100 0.083 0.000 0.789 64 P CB 0.904 32.681 31.700 0.129 0.000 0.951 65 A N -0.942 121.915 122.820 0.063 0.000 2.386 65 A HA 0.025 nan 4.320 nan 0.000 0.248 65 A C 1.199 178.817 177.584 0.057 0.000 1.082 65 A CA 0.176 52.244 52.037 0.051 0.000 0.789 65 A CB 0.769 19.796 19.000 0.045 0.000 1.025 65 A HN 0.253 8.444 8.150 0.068 0.000 0.490 66 T N -4.460 110.123 114.554 0.048 0.000 3.069 66 T HA 0.040 nan 4.350 nan 0.000 0.252 66 T C -0.472 174.253 174.700 0.042 0.000 1.053 66 T CA 0.596 62.726 62.100 0.049 0.000 0.964 66 T CB -0.179 68.714 68.868 0.042 0.000 1.005 66 T HN 0.123 8.387 8.240 0.040 0.000 0.532 67 D N 0.490 120.913 120.400 0.038 0.000 2.352 67 D HA -0.048 nan 4.640 nan 0.000 0.232 67 D C 0.810 177.130 176.300 0.033 0.000 1.055 67 D CA -0.078 53.941 54.000 0.032 0.000 0.891 67 D CB -1.112 39.705 40.800 0.028 0.000 0.897 67 D HN 0.097 8.421 8.370 0.040 0.069 0.529 68 G N -1.483 107.341 108.800 0.040 0.000 2.179 68 G HA2 -0.379 nan 3.960 nan 0.000 0.220 68 G HA3 -0.379 nan 3.960 nan 0.000 0.220 68 G C 0.117 175.041 174.900 0.039 0.000 0.990 68 G CA -0.476 44.646 45.100 0.037 0.000 0.646 68 G HN 0.008 8.239 8.290 0.047 0.087 0.517 69 S N 2.740 118.467 115.700 0.045 0.000 2.579 69 S HA 0.083 nan 4.470 nan 0.000 0.275 69 S C 0.486 175.126 174.600 0.066 0.000 1.345 69 S CA 1.129 59.358 58.200 0.049 0.000 1.031 69 S CB 0.526 63.757 63.200 0.051 0.000 0.892 69 S HN -0.384 8.168 8.310 0.046 -0.214 0.529 70 G N 0.980 109.820 108.800 0.066 0.000 2.653 70 G HA2 0.089 nan 3.960 nan 0.000 0.265 70 G HA3 0.089 nan 3.960 nan 0.000 0.265 70 G C -1.098 173.889 174.900 0.145 0.000 1.237 70 G CA -0.377 44.777 45.100 0.090 0.000 0.946 70 G HN -0.046 8.344 8.290 0.054 -0.067 0.522 71 T N 3.626 118.316 114.554 0.226 0.000 2.753 71 T HA 0.194 nan 4.350 nan 0.000 0.297 71 T C -0.637 174.199 174.700 0.227 0.000 0.981 71 T CA -0.156 62.096 62.100 0.253 0.000 0.956 71 T CB 0.340 69.419 68.868 0.353 0.000 0.936 71 T HN 0.178 8.462 8.240 0.259 0.111 0.463 72 A N 8.160 131.084 122.820 0.173 0.000 2.477 72 A HA 0.670 nan 4.320 nan 0.000 0.246 72 A C -1.930 175.770 177.584 0.194 0.000 1.078 72 A CA 0.215 52.344 52.037 0.153 0.000 0.770 72 A CB 0.526 19.590 19.000 0.107 0.000 1.011 72 A HN 0.703 8.943 8.150 0.150 0.000 0.494 73 L N -2.975 118.366 121.223 0.196 0.000 2.765 73 L HA 1.059 nan 4.340 nan 0.000 0.263 73 L C -1.870 175.130 176.870 0.215 0.000 1.068 73 L CA -1.357 53.631 54.840 0.247 0.000 0.903 73 L CB 3.535 45.776 42.059 0.304 0.000 1.512 73 L HN 0.677 9.009 8.230 0.169 0.000 0.404 74 G N -3.634 105.325 108.800 0.265 0.000 2.667 74 G HA2 0.729 nan 3.960 nan 0.000 0.294 74 G HA3 0.729 nan 3.960 nan 0.000 0.294 74 G C -3.423 171.677 174.900 0.334 0.000 1.467 74 G CA 0.779 45.983 45.100 0.173 0.000 0.852 74 G HN -0.023 8.457 8.290 0.316 0.000 0.521 75 W N -1.955 119.416 121.300 0.119 0.000 3.074 75 W HA 0.797 nan 4.660 nan 0.000 0.332 75 W C -2.675 173.945 176.519 0.168 0.000 1.253 75 W CA -1.863 55.541 57.345 0.099 0.000 1.180 75 W CB 1.699 31.177 29.460 0.030 0.000 1.445 75 W HN 0.243 8.302 8.180 -0.202 0.000 0.573 76 T N 0.710 115.454 114.554 0.316 0.000 2.893 76 T HA 0.710 nan 4.350 nan 0.000 0.293 76 T C -2.000 172.796 174.700 0.161 0.000 1.027 76 T CA -0.393 61.810 62.100 0.171 0.000 0.988 76 T CB 2.762 71.668 68.868 0.063 0.000 1.043 76 T HN 0.470 8.928 8.240 0.363 0.000 0.461 77 V N 3.218 123.128 119.914 -0.007 0.000 2.483 77 V HA 0.621 nan 4.120 nan 0.000 0.297 77 V C -1.920 173.789 176.094 -0.641 0.000 1.027 77 V CA -1.084 61.006 62.300 -0.350 0.000 0.855 77 V CB 2.968 34.356 31.823 -0.725 0.000 0.995 77 V HN 0.602 8.782 8.190 -0.016 0.000 0.424 78 A N 5.572 128.122 122.820 -0.450 0.000 2.289 78 A HA 0.506 nan 4.320 nan 0.000 0.298 78 A C 0.038 177.353 177.584 -0.448 0.000 1.208 78 A CA -1.933 49.896 52.037 -0.346 0.000 0.845 78 A CB 1.126 20.061 19.000 -0.108 0.000 1.125 78 A HN 0.553 8.533 8.150 -0.285 0.000 0.517 79 W N 5.473 126.715 121.300 -0.095 0.000 1.303 79 W HA -0.136 nan 4.660 nan 0.000 0.478 79 W C -1.347 175.212 176.519 0.067 0.000 0.604 79 W CA -1.079 56.128 57.345 -0.230 0.000 2.319 79 W CB -1.017 28.227 29.460 -0.359 0.000 1.443 79 W HN 0.816 8.770 8.180 -0.197 0.109 0.249 80 K N 0.865 121.479 120.400 0.356 0.000 2.482 80 K HA 0.559 nan 4.320 nan 0.000 0.251 80 K C -2.164 174.613 176.600 0.294 0.000 0.936 80 K CA -0.941 55.527 56.287 0.302 0.000 0.791 80 K CB 2.840 35.408 32.500 0.114 0.000 1.213 80 K HN -0.116 8.235 8.250 0.288 0.072 0.428 81 N N 4.493 123.291 118.700 0.163 0.000 3.278 81 N HA 0.281 nan 4.740 nan 0.000 0.307 81 N C 0.336 175.815 175.510 -0.053 0.000 1.551 81 N CA -1.426 51.611 53.050 -0.023 0.000 0.794 81 N CB 1.332 39.660 38.487 -0.265 0.000 1.770 81 N HN 0.758 9.254 8.380 0.194 0.000 0.612 82 N N -1.387 117.209 118.700 -0.174 0.000 2.571 82 N HA 0.012 nan 4.740 nan 0.000 0.189 82 N C 0.204 175.406 175.510 -0.515 0.000 1.154 82 N CA 2.327 55.160 53.050 -0.361 0.000 0.907 82 N CB -0.024 38.178 38.487 -0.475 0.000 0.977 82 N HN 0.261 8.551 8.380 -0.150 0.000 0.449 83 Y N -3.029 117.251 120.300 -0.033 0.000 2.444 83 Y HA 0.137 nan 4.550 nan 0.000 0.252 83 Y C -0.854 175.059 175.900 0.021 0.000 1.091 83 Y CA 0.574 58.668 58.100 -0.011 0.000 1.276 83 Y CB 1.843 40.289 38.460 -0.024 0.000 1.170 83 Y HN -0.278 8.269 8.280 0.006 -0.263 0.517 84 R N -1.086 119.516 120.500 0.170 0.000 2.664 84 R HA 0.166 nan 4.340 nan 0.000 0.266 84 R C -2.843 173.543 176.300 0.143 0.000 1.046 84 R CA -0.223 55.975 56.100 0.163 0.000 0.885 84 R CB 3.433 33.877 30.300 0.239 0.000 1.254 84 R HN -0.372 8.158 8.270 0.135 -0.179 0.465 85 N N 3.339 122.061 118.700 0.037 0.000 2.549 85 N HA 0.275 nan 4.740 nan 0.000 0.281 85 N C -0.921 174.444 175.510 -0.241 0.000 1.084 85 N CA 0.137 53.119 53.050 -0.114 0.000 0.862 85 N CB 1.078 39.399 38.487 -0.277 0.000 1.333 85 N HN 0.356 8.750 8.380 0.023 0.000 0.523 86 A N 2.328 125.102 122.820 -0.076 0.000 2.307 86 A HA 0.095 nan 4.320 nan 0.000 0.218 86 A C 0.439 178.026 177.584 0.005 0.000 1.228 86 A CA -0.332 51.682 52.037 -0.038 0.000 0.857 86 A CB 0.568 19.562 19.000 -0.010 0.000 0.897 86 A HN 0.712 8.901 8.150 0.064 0.000 0.495 87 H N -0.887 118.242 119.070 0.097 0.000 2.506 87 H HA -0.448 nan 4.556 nan 0.000 0.323 87 H C -1.699 173.667 175.328 0.064 0.000 1.076 87 H CA 0.952 57.041 56.048 0.067 0.000 1.108 87 H CB -2.880 26.902 29.762 0.034 0.000 1.569 87 H HN 0.083 8.343 8.280 -0.413 -0.228 0.399 88 S N -4.432 111.377 115.700 0.182 0.000 2.611 88 S HA 0.778 nan 4.470 nan 0.000 0.268 88 S C -2.687 172.058 174.600 0.241 0.000 1.156 88 S CA -0.431 57.879 58.200 0.185 0.000 0.817 88 S CB 4.187 67.475 63.200 0.145 0.000 1.122 88 S HN -0.207 8.210 8.310 0.178 0.000 0.466 89 A N -1.885 121.038 122.820 0.172 0.000 2.520 89 A HA 0.704 nan 4.320 nan 0.000 0.298 89 A C -2.503 175.108 177.584 0.044 0.000 1.051 89 A CA -0.349 51.706 52.037 0.030 0.000 0.690 89 A CB 3.467 22.447 19.000 -0.034 0.000 1.281 89 A HN 0.483 8.709 8.150 0.126 0.000 0.402 90 T N 3.449 117.980 114.554 -0.038 0.000 2.841 90 T HA 0.767 nan 4.350 nan 0.000 0.283 90 T C -1.251 173.253 174.700 -0.326 0.000 1.000 90 T CA -0.898 61.060 62.100 -0.237 0.000 0.977 90 T CB 2.262 70.838 68.868 -0.488 0.000 0.979 90 T HN 0.538 8.669 8.240 -0.182 0.000 0.446 91 T N 1.128 115.485 114.554 -0.329 0.000 2.829 91 T HA 0.780 nan 4.350 nan 0.000 0.280 91 T C -1.283 173.210 174.700 -0.344 0.000 0.999 91 T CA -2.637 59.329 62.100 -0.224 0.000 0.983 91 T CB 1.824 70.625 68.868 -0.112 0.000 0.968 91 T HN 0.451 8.523 8.240 -0.279 0.000 0.446 92 W N 3.019 123.955 121.300 -0.606 0.000 2.529 92 W HA 0.584 nan 4.660 nan 0.000 0.321 92 W C -1.547 174.650 176.519 -0.537 0.000 1.047 92 W CA -1.511 55.427 57.345 -0.678 0.000 1.216 92 W CB 2.731 31.283 29.460 -1.513 0.000 1.357 92 W HN 0.810 8.834 8.180 -0.261 0.000 0.489 93 S N 2.220 117.882 115.700 -0.063 0.000 2.561 93 S HA 0.783 nan 4.470 nan 0.000 0.303 93 S C -1.302 173.319 174.600 0.034 0.000 1.110 93 S CA -1.425 56.762 58.200 -0.021 0.000 1.034 93 S CB 1.429 64.621 63.200 -0.013 0.000 1.010 93 S HN 0.712 9.017 8.310 -0.008 0.000 0.482 94 G N 3.629 112.471 108.800 0.071 0.000 2.435 94 G HA2 0.540 nan 3.960 nan 0.000 0.296 94 G HA3 0.540 nan 3.960 nan 0.000 0.296 94 G C -3.560 171.419 174.900 0.133 0.000 1.240 94 G CA 0.931 46.095 45.100 0.108 0.000 0.872 94 G HN 0.614 8.951 8.290 0.080 0.000 0.480 95 Q N -2.814 117.072 119.800 0.144 0.000 2.379 95 Q HA 0.694 nan 4.340 nan 0.000 0.278 95 Q C -2.536 173.565 176.000 0.168 0.000 1.068 95 Q CA -2.188 53.710 55.803 0.157 0.000 0.816 95 Q CB 4.546 33.356 28.738 0.120 0.000 1.387 95 Q HN 0.234 8.589 8.270 0.142 0.000 0.413 96 Y N 2.590 122.925 120.300 0.059 0.000 2.313 96 Y HA 0.436 nan 4.550 nan 0.000 0.332 96 Y C -2.385 173.559 175.900 0.074 0.000 1.071 96 Y CA -0.810 57.307 58.100 0.028 0.000 1.169 96 Y CB 1.476 39.939 38.460 0.004 0.000 1.192 96 Y HN 0.561 8.916 8.280 0.314 0.113 0.487 97 V N 9.197 128.753 119.914 -0.596 0.000 2.376 97 V HA 0.377 nan 4.120 nan 0.000 0.287 97 V C -0.986 174.667 176.094 -0.735 0.000 1.015 97 V CA -1.130 60.892 62.300 -0.464 0.000 0.834 97 V CB 1.455 33.183 31.823 -0.158 0.000 1.001 97 V HN 0.728 8.601 8.190 -0.528 0.000 0.428 98 G N 3.797 112.190 108.800 -0.679 0.000 2.535 98 G HA2 0.505 nan 3.960 nan 0.000 0.282 98 G HA3 0.505 nan 3.960 nan 0.000 0.282 98 G C -0.880 173.979 174.900 -0.068 0.000 1.350 98 G CA -1.008 43.904 45.100 -0.312 0.000 1.039 98 G HN 0.354 8.381 8.290 -0.439 0.000 0.509 99 G N -2.097 106.725 108.800 0.036 0.000 2.409 99 G HA2 -0.228 nan 3.960 nan 0.000 0.421 99 G HA3 -0.228 nan 3.960 nan 0.000 0.421 99 G C -0.018 174.908 174.900 0.044 0.000 1.259 99 G CA -0.805 44.317 45.100 0.036 0.000 1.011 99 G HN -0.134 8.213 8.290 0.095 0.000 0.497 100 A N 1.402 124.243 122.820 0.034 0.000 1.908 100 A HA -0.197 nan 4.320 nan 0.000 0.218 100 A C 0.330 177.937 177.584 0.038 0.000 1.181 100 A CA 2.189 54.245 52.037 0.031 0.000 0.627 100 A CB 0.076 19.091 19.000 0.025 0.000 0.818 100 A HN 0.321 8.489 8.150 0.029 0.000 0.445 101 E N -1.518 118.709 120.200 0.044 0.000 2.546 101 E HA 0.182 nan 4.350 nan 0.000 0.227 101 E C -1.623 175.027 176.600 0.084 0.000 1.009 101 E CA -1.750 54.688 56.400 0.063 0.000 0.813 101 E CB -1.262 28.472 29.700 0.057 0.000 1.269 101 E HN -0.101 8.281 8.360 0.037 0.000 0.432 102 A N 3.466 126.356 122.820 0.116 0.000 2.407 102 A HA 0.402 nan 4.320 nan 0.000 0.248 102 A C -1.270 176.514 177.584 0.332 0.000 1.082 102 A CA 0.215 52.353 52.037 0.169 0.000 0.785 102 A CB 0.678 19.852 19.000 0.290 0.000 1.020 102 A HN 0.372 8.584 8.150 0.102 0.000 0.489 103 R N -3.097 117.555 120.500 0.254 0.000 2.710 103 R HA 0.768 nan 4.340 nan 0.000 0.270 103 R C -2.196 174.172 176.300 0.113 0.000 1.021 103 R CA -1.450 54.838 56.100 0.315 0.000 0.889 103 R CB 3.488 33.914 30.300 0.209 0.000 1.243 103 R HN 0.619 8.901 8.270 0.020 0.000 0.464 104 I N 0.683 121.325 120.570 0.119 0.000 2.382 104 I HA 0.421 nan 4.170 nan 0.000 0.285 104 I C -1.558 174.712 176.117 0.256 0.000 1.007 104 I CA -2.408 58.943 61.300 0.084 0.000 1.142 104 I CB 0.332 38.285 38.000 -0.080 0.000 1.289 104 I HN 0.532 8.903 8.210 0.269 0.000 0.453 105 N N 9.467 128.282 118.700 0.192 0.000 2.422 105 N HA 0.574 nan 4.740 nan 0.000 0.266 105 N C -1.291 174.347 175.510 0.214 0.000 1.007 105 N CA -0.723 52.442 53.050 0.192 0.000 0.941 105 N CB 1.595 40.152 38.487 0.116 0.000 1.115 105 N HN 0.319 8.784 8.380 0.142 0.000 0.492 106 T N -0.124 114.595 114.554 0.275 0.000 2.887 106 T HA 0.760 nan 4.350 nan 0.000 0.292 106 T C -1.436 173.402 174.700 0.230 0.000 1.087 106 T CA -1.865 60.396 62.100 0.269 0.000 1.009 106 T CB 3.373 72.492 68.868 0.418 0.000 1.203 106 T HN 0.692 9.114 8.240 0.303 0.000 0.518 107 Q N 0.312 120.194 119.800 0.136 0.000 2.356 107 Q HA 0.800 nan 4.340 nan 0.000 0.270 107 Q C -1.516 174.469 176.000 -0.025 0.000 1.058 107 Q CA -1.115 54.686 55.803 -0.003 0.000 0.802 107 Q CB 4.625 33.329 28.738 -0.056 0.000 1.303 107 Q HN 0.454 8.792 8.270 0.114 0.000 0.444 108 W N -0.703 120.483 121.300 -0.190 0.000 2.799 108 W HA 0.905 nan 4.660 nan 0.000 0.349 108 W C -2.532 173.788 176.519 -0.331 0.000 1.100 108 W CA -2.583 54.503 57.345 -0.432 0.000 1.174 108 W CB 3.230 32.142 29.460 -0.912 0.000 1.427 108 W HN 0.926 8.593 8.180 -0.663 0.115 0.547 109 L N -0.454 120.797 121.223 0.047 0.000 2.406 109 L HA 0.653 nan 4.340 nan 0.000 0.272 109 L C -1.971 174.932 176.870 0.055 0.000 0.980 109 L CA -1.017 53.850 54.840 0.044 0.000 0.831 109 L CB 2.423 44.457 42.059 -0.042 0.000 1.253 109 L HN 0.383 8.564 8.230 -0.082 0.000 0.406 110 L N 5.539 126.850 121.223 0.147 0.000 2.276 110 L HA 0.620 nan 4.340 nan 0.000 0.286 110 L C -1.831 175.045 176.870 0.010 0.000 1.024 110 L CA -1.242 53.606 54.840 0.014 0.000 0.826 110 L CB 2.140 44.168 42.059 -0.052 0.000 1.211 110 L HN 0.653 9.028 8.230 0.241 0.000 0.422 111 T N 9.750 124.303 114.554 -0.000 0.000 2.771 111 T HA 0.545 nan 4.350 nan 0.000 0.281 111 T C -1.055 173.648 174.700 0.004 0.000 0.982 111 T CA -0.701 61.395 62.100 -0.006 0.000 0.978 111 T CB 1.487 70.350 68.868 -0.009 0.000 0.930 111 T HN 1.007 9.247 8.240 0.001 0.000 0.447 112 S N 5.888 121.578 115.700 -0.017 0.000 2.565 112 S HA 0.546 nan 4.470 nan 0.000 0.290 112 S C -0.032 174.561 174.600 -0.011 0.000 1.150 112 S CA -0.795 57.402 58.200 -0.004 0.000 1.058 112 S CB 2.025 65.204 63.200 -0.036 0.000 1.032 112 S HN 0.529 8.816 8.310 -0.039 0.000 0.510 113 G N 1.266 110.076 108.800 0.017 0.000 2.361 113 G HA2 -0.062 nan 3.960 nan 0.000 0.260 113 G HA3 -0.062 nan 3.960 nan 0.000 0.260 113 G C -1.267 173.606 174.900 -0.045 0.000 1.261 113 G CA 0.526 45.621 45.100 -0.009 0.000 0.897 113 G HN 0.001 8.328 8.290 0.060 0.000 0.499 114 T N -0.978 113.540 114.554 -0.060 0.000 2.907 114 T HA 0.305 nan 4.350 nan 0.000 0.290 114 T C -0.180 174.482 174.700 -0.063 0.000 1.066 114 T CA -1.443 60.608 62.100 -0.083 0.000 1.012 114 T CB 1.488 70.280 68.868 -0.127 0.000 1.184 114 T HN -0.116 8.094 8.240 -0.051 0.000 0.522 115 T N -1.692 112.826 114.554 -0.059 0.000 2.828 115 T HA 0.146 nan 4.350 nan 0.000 0.290 115 T C 1.477 176.164 174.700 -0.021 0.000 1.019 115 T CA -1.399 60.681 62.100 -0.034 0.000 1.031 115 T CB 0.672 69.527 68.868 -0.021 0.000 1.001 115 T HN 0.044 8.241 8.240 -0.071 0.000 0.531 116 E N 1.071 121.270 120.200 -0.002 0.000 2.118 116 E HA -0.261 nan 4.350 nan 0.000 0.195 116 E C 2.317 178.943 176.600 0.044 0.000 0.992 116 E CA 2.938 59.347 56.400 0.015 0.000 0.804 116 E CB -0.553 29.157 29.700 0.018 0.000 0.741 116 E HN 0.575 8.933 8.360 -0.003 0.000 0.458 117 A N -1.272 121.580 122.820 0.053 0.000 1.930 117 A HA -0.129 nan 4.320 nan 0.000 0.217 117 A C 0.754 178.441 177.584 0.172 0.000 1.175 117 A CA 2.437 54.539 52.037 0.108 0.000 0.627 117 A CB -0.407 18.649 19.000 0.092 0.000 0.815 117 A HN 0.070 8.221 8.150 0.034 0.020 0.443 118 N N -3.166 115.554 118.700 0.032 0.000 2.314 118 N HA 0.092 nan 4.740 nan 0.000 0.200 118 N C 0.656 175.966 175.510 -0.333 0.000 1.135 118 N CA 0.233 53.176 53.050 -0.179 0.000 0.835 118 N CB 0.300 38.662 38.487 -0.208 0.000 0.989 118 N HN -0.676 7.583 8.380 0.003 0.123 0.478 119 A N 1.448 124.210 122.820 -0.097 0.000 2.131 119 A HA -0.185 nan 4.320 nan 0.000 0.220 119 A C 1.097 178.643 177.584 -0.062 0.000 1.158 119 A CA 2.812 54.804 52.037 -0.076 0.000 0.665 119 A CB -0.917 18.088 19.000 0.007 0.000 0.795 119 A HN -0.386 7.594 8.150 0.007 0.174 0.460 120 W N -4.748 116.548 121.300 -0.006 0.000 2.425 120 W HA -0.198 nan 4.660 nan 0.000 0.277 120 W C 0.510 177.024 176.519 -0.008 0.000 1.231 120 W CA 1.313 58.654 57.345 -0.008 0.000 1.248 120 W CB -0.675 28.780 29.460 -0.008 0.000 1.117 120 W HN -0.298 7.881 8.180 0.078 0.047 0.568 121 K N -0.574 119.365 120.400 -0.768 0.000 2.576 121 K HA 0.234 nan 4.320 nan 0.000 0.209 121 K C 0.613 176.998 176.600 -0.358 0.000 1.049 121 K CA -0.424 55.481 56.287 -0.637 0.000 1.140 121 K CB -0.497 31.296 32.500 -1.179 0.000 0.871 121 K HN -0.585 6.924 8.250 -1.193 0.026 0.479 122 S N -0.134 115.427 115.700 -0.232 0.000 2.446 122 S HA -0.082 nan 4.470 nan 0.000 0.225 122 S C -0.669 173.882 174.600 -0.081 0.000 1.016 122 S CA 2.389 60.502 58.200 -0.145 0.000 0.943 122 S CB 1.237 64.376 63.200 -0.102 0.000 0.786 122 S HN -0.315 7.719 8.310 -0.193 0.159 0.508 123 T N 3.745 118.266 114.554 -0.056 0.000 2.847 123 T HA 0.381 nan 4.350 nan 0.000 0.291 123 T C -0.949 173.744 174.700 -0.012 0.000 0.998 123 T CA -0.142 61.943 62.100 -0.025 0.000 0.967 123 T CB 1.430 70.287 68.868 -0.020 0.000 0.954 123 T HN -0.515 7.691 8.240 -0.056 0.000 0.441 124 L N 7.827 129.064 121.223 0.023 0.000 2.343 124 L HA 0.425 nan 4.340 nan 0.000 0.275 124 L C -1.278 175.584 176.870 -0.013 0.000 1.056 124 L CA -0.735 54.132 54.840 0.043 0.000 0.804 124 L CB 2.100 44.249 42.059 0.151 0.000 1.203 124 L HN 0.567 8.820 8.230 0.038 0.000 0.440 125 V N 1.433 121.213 119.914 -0.223 0.000 2.680 125 V HA 0.640 nan 4.120 nan 0.000 0.309 125 V C -1.282 174.222 176.094 -0.983 0.000 1.052 125 V CA -2.008 59.992 62.300 -0.501 0.000 0.908 125 V CB 2.784 34.431 31.823 -0.293 0.000 1.001 125 V HN 0.059 8.141 8.190 -0.180 0.000 0.431 126 G N 4.879 112.667 108.800 -1.688 0.000 2.634 126 G HA2 0.371 nan 3.960 nan 0.000 0.309 126 G HA3 0.371 nan 3.960 nan 0.000 0.309 126 G C -3.541 170.539 174.900 -1.366 0.000 1.299 126 G CA 0.334 44.408 45.100 -1.711 0.000 0.798 126 G HN 0.122 7.461 8.290 -1.585 0.000 0.490 127 H N -4.940 113.708 119.070 -0.703 0.000 3.012 127 H HA 0.716 nan 4.556 nan 0.000 0.367 127 H C -1.980 173.471 175.328 0.204 0.000 1.211 127 H CA -1.767 54.159 56.048 -0.204 0.000 1.139 127 H CB 3.569 33.255 29.762 -0.128 0.000 1.838 127 H HN 0.010 7.700 8.280 -0.982 0.000 0.550 128 D N -0.812 119.829 120.400 0.402 0.000 2.756 128 D HA 0.461 nan 4.640 nan 0.000 0.226 128 D C -1.902 174.481 176.300 0.138 0.000 1.186 128 D CA -0.410 53.741 54.000 0.251 0.000 0.845 128 D CB 4.553 45.546 40.800 0.323 0.000 1.610 128 D HN 0.069 8.695 8.370 0.426 0.000 0.465 129 T N 2.861 117.390 114.554 -0.042 0.000 2.812 129 T HA 0.706 nan 4.350 nan 0.000 0.282 129 T C -1.633 173.013 174.700 -0.090 0.000 0.990 129 T CA -0.701 61.429 62.100 0.049 0.000 0.960 129 T CB 1.687 70.621 68.868 0.110 0.000 0.948 129 T HN -0.142 8.167 8.240 -0.113 -0.136 0.438 130 F N 4.845 124.952 119.950 0.261 0.000 2.480 130 F HA 0.682 nan 4.527 nan 0.000 0.329 130 F C -0.806 175.297 175.800 0.505 0.000 1.091 130 F CA -1.668 56.547 58.000 0.359 0.000 0.972 130 F CB 3.081 42.267 39.000 0.310 0.000 1.150 130 F HN 0.658 9.230 8.300 0.452 0.000 0.467 131 T N -2.705 112.306 114.554 0.761 0.000 2.887 131 T HA 0.608 nan 4.350 nan 0.000 0.292 131 T C 0.066 175.048 174.700 0.470 0.000 1.087 131 T CA -1.764 60.708 62.100 0.620 0.000 1.009 131 T CB 3.262 72.336 68.868 0.342 0.000 1.203 131 T HN 0.902 9.563 8.240 0.703 0.000 0.518 132 K N 0.877 121.330 120.400 0.088 0.000 2.365 132 K HA 0.010 nan 4.320 nan 0.000 0.197 132 K C -0.323 176.348 176.600 0.118 0.000 1.042 132 K CA 2.262 58.444 56.287 -0.174 0.000 0.987 132 K CB 0.321 32.603 32.500 -0.364 0.000 0.779 132 K HN 0.395 8.716 8.250 0.119 0.000 0.484 133 V N -0.914 119.085 119.914 0.142 0.000 2.439 133 V HA 0.145 nan 4.120 nan 0.000 0.282 133 V C -0.048 176.012 176.094 -0.057 0.000 1.039 133 V CA -1.289 61.038 62.300 0.045 0.000 0.913 133 V CB 0.505 32.336 31.823 0.013 0.000 0.983 133 V HN -0.453 7.784 8.190 0.151 0.044 0.460 134 K N 6.610 126.764 120.400 -0.410 0.000 2.485 134 K HA -0.025 nan 4.320 nan 0.000 0.277 134 K C -1.756 174.681 176.600 -0.272 0.000 0.990 134 K CA -0.502 55.352 56.287 -0.722 0.000 0.994 134 K CB -0.285 31.813 32.500 -0.670 0.000 0.906 134 K HN 0.363 8.408 8.250 -0.342 0.000 0.488 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.065 63.100 -0.059 0.000 0.800 135 P CB 0.000 31.696 31.700 -0.007 0.000 0.726