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 2ra9_1_A DATA FIRST_RESID 29 DATA SEQUENCE SEVPLFDINA LGDWTYLGTS LPAKFAKLFA SILHCIDDEY FLITPVEKVR DATA SEQUENCE VQVEDAPLLI VDFERAQPHS LLNVSTSIGT LHHNVDIKQX KLTDDSVYLP DATA SEQUENCE LERGLWGKLG RACYYNFVNE FNLSDLN 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.613 174.600 0.022 0.000 1.055 29 S CA 0.000 58.210 58.200 0.016 0.000 1.107 29 S CB 0.000 63.204 63.200 0.006 0.000 0.593 30 E N 3.393 123.614 120.200 0.034 0.000 2.081 30 E HA 0.143 4.514 4.350 0.035 0.000 0.270 30 E C -0.237 176.378 176.600 0.026 0.000 1.180 30 E CA -0.102 56.322 56.400 0.040 0.000 0.926 30 E CB 0.408 30.149 29.700 0.067 0.000 1.035 30 E HN 0.467 nan 8.360 nan 0.000 0.418 31 V N 7.687 127.608 119.914 0.012 0.000 2.493 31 V HA -0.002 4.139 4.120 0.035 0.000 0.292 31 V C -1.922 174.177 176.094 0.009 0.000 1.016 31 V CA -0.885 61.414 62.300 -0.000 0.000 1.097 31 V CB 0.233 32.047 31.823 -0.014 0.000 0.947 31 V HN 0.642 nan 8.190 nan 0.000 0.479 32 P HA 0.106 nan 4.420 nan 0.000 0.265 32 P C 0.753 178.075 177.300 0.035 0.000 1.193 32 P CA 0.077 63.200 63.100 0.038 0.000 0.765 32 P CB 0.499 32.205 31.700 0.009 0.000 0.823 33 L N 1.131 122.405 121.223 0.086 0.000 2.341 33 L HA 0.106 4.467 4.340 0.035 0.000 0.214 33 L C 0.520 177.329 176.870 -0.101 0.000 1.115 33 L CA 0.631 55.447 54.840 -0.040 0.000 0.820 33 L CB -0.282 41.754 42.059 -0.037 0.000 0.944 33 L HN 0.313 nan 8.230 nan 0.000 0.452 34 F N -0.101 119.898 119.950 0.082 0.000 2.443 34 F HA 0.366 4.911 4.527 0.029 0.000 0.335 34 F C 0.091 175.838 175.800 -0.087 0.000 1.104 34 F CA -0.739 57.289 58.000 0.047 0.000 1.013 34 F CB 1.272 40.264 39.000 -0.013 0.000 1.136 34 F HN -0.149 nan 8.300 nan 0.000 0.470 35 D N 3.842 124.271 120.400 0.048 0.000 2.780 35 D HA 0.478 5.139 4.640 0.035 0.000 0.242 35 D C -0.758 175.415 176.300 -0.211 0.000 1.135 35 D CA -0.181 53.763 54.000 -0.094 0.000 0.859 35 D CB 2.908 43.674 40.800 -0.057 0.000 1.530 35 D HN 0.303 nan 8.370 nan 0.000 0.493 36 I N 2.377 122.731 120.570 -0.360 0.000 2.382 36 I HA 0.152 4.343 4.170 0.035 0.000 0.286 36 I C 0.334 176.312 176.117 -0.231 0.000 1.002 36 I CA -0.922 60.119 61.300 -0.432 0.000 1.135 36 I CB 1.374 38.938 38.000 -0.728 0.000 1.288 36 I HN 0.259 nan 8.210 nan 0.000 0.448 37 N N 5.327 123.956 118.700 -0.119 0.000 2.364 37 N HA 0.269 5.030 4.740 0.035 0.000 0.264 37 N C 0.925 176.399 175.510 -0.059 0.000 1.263 37 N CA -0.317 52.691 53.050 -0.071 0.000 0.959 37 N CB 0.692 39.162 38.487 -0.027 0.000 1.204 37 N HN 0.593 nan 8.380 nan 0.000 0.550 38 A N -0.391 122.405 122.820 -0.039 0.000 2.019 38 A HA -0.083 4.258 4.320 0.035 0.000 0.219 38 A C 1.886 179.463 177.584 -0.012 0.000 1.164 38 A CA 1.246 53.268 52.037 -0.026 0.000 0.644 38 A CB -0.953 18.034 19.000 -0.021 0.000 0.805 38 A HN 0.738 nan 8.150 nan 0.000 0.449 39 L N -2.501 118.721 121.223 -0.002 0.000 2.591 39 L HA 0.399 4.760 4.340 0.035 0.000 0.228 39 L C 1.143 178.038 176.870 0.043 0.000 1.133 39 L CA 1.010 55.858 54.840 0.014 0.000 0.880 39 L CB 0.024 42.094 42.059 0.018 0.000 1.033 39 L HN 0.501 nan 8.230 nan 0.000 0.450 40 G N -0.113 108.713 108.800 0.043 0.000 2.157 40 G HA2 -0.228 3.753 3.960 0.035 0.000 0.239 40 G HA3 -0.228 3.753 3.960 0.035 0.000 0.239 40 G C -0.417 174.610 174.900 0.212 0.000 0.982 40 G CA 0.158 45.316 45.100 0.096 0.000 0.650 40 G HN 0.476 nan 8.290 nan 0.000 0.527 41 D N -0.175 120.326 120.400 0.168 0.000 2.255 41 D HA 0.509 5.170 4.640 0.035 0.000 0.249 41 D C 0.111 176.591 176.300 0.300 0.000 1.078 41 D CA 0.101 54.255 54.000 0.256 0.000 0.896 41 D CB 0.680 41.573 40.800 0.154 0.000 1.194 41 D HN 0.209 nan 8.370 nan 0.000 0.429 42 W N 0.850 122.201 121.300 0.085 0.000 2.512 42 W HA 0.383 5.062 4.660 0.032 0.000 0.335 42 W C 0.609 177.193 176.519 0.109 0.000 1.088 42 W CA -0.629 56.784 57.345 0.114 0.000 1.236 42 W CB 1.058 30.626 29.460 0.180 0.000 1.307 42 W HN 0.148 nan 8.180 nan 0.000 0.567 43 T N -0.550 114.188 114.554 0.308 0.000 2.916 43 T HA 0.622 4.993 4.350 0.035 0.000 0.292 43 T C -1.846 172.973 174.700 0.199 0.000 1.055 43 T CA -0.738 61.486 62.100 0.206 0.000 1.009 43 T CB 2.172 71.088 68.868 0.080 0.000 1.118 43 T HN 0.279 nan 8.240 nan 0.000 0.497 44 Y N 2.356 122.598 120.300 -0.097 0.000 2.346 44 Y HA 0.525 5.096 4.550 0.035 0.000 0.332 44 Y C 0.367 176.100 175.900 -0.279 0.000 0.985 44 Y CA -2.304 55.558 58.100 -0.397 0.000 1.112 44 Y CB 0.652 38.805 38.460 -0.513 0.000 1.170 44 Y HN 0.917 nan 8.280 nan 0.000 0.447 45 L N 6.188 127.030 121.223 -0.634 0.000 3.839 45 L HA -0.341 4.020 4.340 0.035 0.000 0.416 45 L C 1.156 177.865 176.870 -0.268 0.000 1.195 45 L CA 1.244 55.772 54.840 -0.521 0.000 0.946 45 L CB -1.531 40.097 42.059 -0.718 0.000 1.891 45 L HN 1.185 nan 8.230 nan 0.000 0.963 46 G N -2.143 106.555 108.800 -0.171 0.000 2.179 46 G HA2 -0.281 3.700 3.960 0.035 0.000 0.260 46 G HA3 -0.281 3.700 3.960 0.035 0.000 0.260 46 G C 0.262 175.126 174.900 -0.059 0.000 0.977 46 G CA 0.451 45.494 45.100 -0.095 0.000 0.641 46 G HN 0.372 nan 8.290 nan 0.000 0.533 47 T N 1.147 115.665 114.554 -0.061 0.000 2.799 47 T HA 0.560 4.931 4.350 0.035 0.000 0.286 47 T C 0.518 175.245 174.700 0.044 0.000 0.973 47 T CA 0.529 62.619 62.100 -0.016 0.000 1.035 47 T CB 1.636 70.483 68.868 -0.034 0.000 0.932 47 T HN 0.588 nan 8.240 nan 0.000 0.469 48 S N 3.329 119.062 115.700 0.054 0.000 2.546 48 S HA 0.177 4.668 4.470 0.035 0.000 0.290 48 S C 0.033 174.703 174.600 0.117 0.000 1.290 48 S CA -0.508 57.750 58.200 0.096 0.000 1.069 48 S CB -0.349 62.897 63.200 0.076 0.000 0.846 48 S HN 0.461 nan 8.310 nan 0.000 0.495 49 L N 6.989 128.325 121.223 0.188 0.000 2.292 49 L HA 0.403 4.764 4.340 0.035 0.000 0.284 49 L C -1.864 175.114 176.870 0.180 0.000 1.065 49 L CA -2.208 52.752 54.840 0.200 0.000 0.806 49 L CB 0.939 43.186 42.059 0.315 0.000 1.175 49 L HN 0.520 nan 8.230 nan 0.000 0.431 50 P HA 0.006 nan 4.420 nan 0.000 0.268 50 P C 0.358 177.744 177.300 0.143 0.000 1.208 50 P CA -0.116 63.094 63.100 0.182 0.000 0.777 50 P CB 0.765 32.619 31.700 0.256 0.000 0.875 51 A N 3.486 126.346 122.820 0.066 0.000 1.917 51 A HA -0.275 4.066 4.320 0.035 0.000 0.219 51 A C 1.873 179.407 177.584 -0.083 0.000 1.182 51 A CA 2.285 54.316 52.037 -0.010 0.000 0.633 51 A CB -1.119 17.879 19.000 -0.004 0.000 0.819 51 A HN 0.736 nan 8.150 nan 0.000 0.448 52 K N -1.913 118.435 120.400 -0.088 0.000 2.148 52 K HA -0.062 4.279 4.320 0.035 0.000 0.204 52 K C 1.607 177.968 176.600 -0.398 0.000 1.050 52 K CA 1.547 57.688 56.287 -0.242 0.000 0.942 52 K CB -0.479 31.847 32.500 -0.289 0.000 0.724 52 K HN 0.353 nan 8.250 nan 0.000 0.446 53 F N 2.080 121.935 119.950 -0.159 0.000 2.163 53 F HA 0.036 4.580 4.527 0.029 0.000 0.297 53 F C 2.803 178.435 175.800 -0.281 0.000 1.094 53 F CA 1.081 58.961 58.000 -0.200 0.000 1.290 53 F CB -0.458 38.531 39.000 -0.019 0.000 1.017 53 F HN 0.115 nan 8.300 nan 0.000 0.483 54 A N 0.057 122.752 122.820 -0.208 0.000 1.908 54 A HA -0.271 4.070 4.320 0.035 0.000 0.218 54 A C 2.235 179.373 177.584 -0.745 0.000 1.181 54 A CA 2.055 53.581 52.037 -0.850 0.000 0.627 54 A CB -0.789 17.618 19.000 -0.988 0.000 0.818 54 A HN 0.369 nan 8.150 nan 0.000 0.445 55 K N -0.781 119.370 120.400 -0.415 0.000 2.057 55 K HA -0.126 4.215 4.320 0.035 0.000 0.207 55 K C 1.918 178.339 176.600 -0.298 0.000 1.049 55 K CA 1.424 57.538 56.287 -0.289 0.000 0.931 55 K CB -0.301 32.069 32.500 -0.217 0.000 0.714 55 K HN 0.325 nan 8.250 nan 0.000 0.440 56 L N 0.623 121.608 121.223 -0.396 0.000 1.989 56 L HA -0.153 4.208 4.340 0.035 0.000 0.211 56 L C 1.919 178.547 176.870 -0.403 0.000 1.071 56 L CA 1.797 56.369 54.840 -0.445 0.000 0.749 56 L CB -0.519 41.153 42.059 -0.645 0.000 0.890 56 L HN 0.144 nan 8.230 nan 0.000 0.431 57 F N -0.263 119.538 119.950 -0.249 0.000 2.234 57 F HA -0.040 4.501 4.527 0.025 0.000 0.299 57 F C 2.486 178.231 175.800 -0.091 0.000 1.087 57 F CA 0.883 58.761 58.000 -0.203 0.000 1.340 57 F CB -1.334 37.511 39.000 -0.258 0.000 1.031 57 F HN 0.181 nan 8.300 nan 0.000 0.500 58 A N -0.056 122.747 122.820 -0.028 0.000 2.019 58 A HA -0.178 4.163 4.320 0.035 0.000 0.219 58 A C 2.363 180.010 177.584 0.105 0.000 1.164 58 A CA 1.703 53.843 52.037 0.171 0.000 0.644 58 A CB -1.125 17.954 19.000 0.133 0.000 0.805 58 A HN 0.397 nan 8.150 nan 0.000 0.449 59 S N 0.401 116.108 115.700 0.012 0.000 2.442 59 S HA -0.107 4.384 4.470 0.035 0.000 0.236 59 S C 1.379 175.994 174.600 0.025 0.000 1.007 59 S CA 1.256 59.452 58.200 -0.007 0.000 0.965 59 S CB -0.709 62.459 63.200 -0.053 0.000 0.773 59 S HN 1.002 nan 8.310 nan 0.000 0.504 60 I N -1.806 118.814 120.570 0.084 0.000 3.936 60 I HA 0.534 4.725 4.170 0.035 0.000 0.330 60 I C -0.173 176.093 176.117 0.249 0.000 1.509 60 I CA -0.845 60.551 61.300 0.160 0.000 1.126 60 I CB 0.285 38.386 38.000 0.168 0.000 1.115 60 I HN 0.087 nan 8.210 nan 0.000 0.424 61 L N 2.808 124.133 121.223 0.170 0.000 2.305 61 L HA 0.517 4.878 4.340 0.035 0.000 0.281 61 L C -0.645 176.266 176.870 0.068 0.000 1.085 61 L CA 0.389 55.368 54.840 0.232 0.000 0.813 61 L CB 0.229 42.464 42.059 0.294 0.000 1.157 61 L HN 0.175 nan 8.230 nan 0.000 0.436 62 H N 3.291 122.497 119.070 0.227 0.000 2.821 62 H HA 0.350 4.926 4.556 0.034 0.000 0.373 62 H C -1.211 174.229 175.328 0.187 0.000 1.165 62 H CA -0.779 55.383 56.048 0.190 0.000 1.154 62 H CB 2.004 31.857 29.762 0.152 0.000 1.765 62 H HN 0.629 nan 8.280 nan 0.000 0.549 63 C N 4.255 123.656 119.300 0.169 0.000 2.301 63 C HA 0.580 5.061 4.460 0.035 0.000 0.323 63 C C -0.332 174.663 174.990 0.009 0.000 1.265 63 C CA -0.369 58.564 59.018 -0.141 0.000 1.503 63 C CB -1.751 25.778 27.740 -0.351 0.000 2.195 63 C HN 0.568 nan 8.230 nan 0.000 0.477 64 I N 6.335 126.949 120.570 0.073 0.000 2.410 64 I HA 0.326 4.517 4.170 0.035 0.000 0.286 64 I C -0.293 175.865 176.117 0.068 0.000 1.009 64 I CA -0.119 61.229 61.300 0.079 0.000 1.111 64 I CB 1.421 39.455 38.000 0.056 0.000 1.262 64 I HN 0.619 nan 8.210 nan 0.000 0.443 65 D N 5.260 125.673 120.400 0.021 0.000 2.701 65 D HA -0.217 4.444 4.640 0.035 0.000 0.235 65 D C 0.050 176.343 176.300 -0.012 0.000 1.155 65 D CA 1.290 55.297 54.000 0.012 0.000 0.649 65 D CB -0.733 40.082 40.800 0.025 0.000 1.050 65 D HN 0.841 nan 8.370 nan 0.000 0.425 66 D N -1.998 118.358 120.400 -0.074 0.000 2.911 66 D HA -0.191 4.470 4.640 0.035 0.000 0.199 66 D C 0.109 176.276 176.300 -0.222 0.000 1.041 66 D CA 1.304 55.219 54.000 -0.141 0.000 1.013 66 D CB -0.929 39.829 40.800 -0.070 0.000 1.093 66 D HN 0.573 nan 8.370 nan 0.000 0.431 67 E N -0.665 119.416 120.200 -0.198 0.000 2.227 67 E HA 0.541 4.912 4.350 0.035 0.000 0.268 67 E C -0.734 175.614 176.600 -0.421 0.000 0.907 67 E CA -0.659 55.608 56.400 -0.221 0.000 0.786 67 E CB 1.390 31.069 29.700 -0.035 0.000 1.191 67 E HN 0.011 nan 8.360 nan 0.000 0.411 68 Y N 0.986 121.042 120.300 -0.407 0.000 2.387 68 Y HA 0.506 5.076 4.550 0.033 0.000 0.336 68 Y C -0.555 174.946 175.900 -0.666 0.000 1.067 68 Y CA -0.597 57.319 58.100 -0.307 0.000 1.114 68 Y CB 0.996 39.339 38.460 -0.195 0.000 1.208 68 Y HN 0.377 nan 8.280 nan 0.000 0.458 69 F N 1.834 121.899 119.950 0.191 0.000 2.601 69 F HA 0.532 5.078 4.527 0.032 0.000 0.309 69 F C -1.027 174.857 175.800 0.139 0.000 1.089 69 F CA -1.104 56.969 58.000 0.121 0.000 0.940 69 F CB 1.428 40.469 39.000 0.068 0.000 1.273 69 F HN 0.119 nan 8.300 nan 0.000 0.450 70 L N 4.399 125.763 121.223 0.235 0.000 2.276 70 L HA 0.510 4.871 4.340 0.035 0.000 0.286 70 L C -0.794 176.192 176.870 0.192 0.000 1.061 70 L CA -0.577 54.368 54.840 0.176 0.000 0.807 70 L CB 0.937 42.977 42.059 -0.031 0.000 1.177 70 L HN 0.389 nan 8.230 nan 0.000 0.429 71 I N 3.094 123.785 120.570 0.201 0.000 2.410 71 I HA 0.392 4.583 4.170 0.035 0.000 0.286 71 I C 0.198 176.369 176.117 0.089 0.000 1.009 71 I CA -0.113 61.243 61.300 0.092 0.000 1.111 71 I CB 1.618 39.562 38.000 -0.093 0.000 1.262 71 I HN 0.627 nan 8.210 nan 0.000 0.443 72 T N 3.101 117.693 114.554 0.063 0.000 2.901 72 T HA 0.550 4.921 4.350 0.035 0.000 0.293 72 T C -2.301 172.418 174.700 0.032 0.000 1.084 72 T CA -1.743 60.391 62.100 0.056 0.000 1.008 72 T CB 2.346 71.257 68.868 0.071 0.000 1.170 72 T HN 0.129 nan 8.240 nan 0.000 0.509 73 P HA -0.071 nan 4.420 nan 0.000 0.216 73 P C 1.517 178.829 177.300 0.020 0.000 1.153 73 P CA 0.696 63.806 63.100 0.015 0.000 0.858 73 P CB -0.023 31.687 31.700 0.016 0.000 0.789 74 V N -1.398 118.536 119.914 0.033 0.000 2.825 74 V HA 0.007 4.148 4.120 0.035 0.000 0.246 74 V C 0.805 176.928 176.094 0.048 0.000 1.068 74 V CA 1.117 63.440 62.300 0.038 0.000 1.088 74 V CB -0.524 31.325 31.823 0.044 0.000 0.733 74 V HN 0.114 nan 8.190 nan 0.000 0.468 75 E N 0.279 120.516 120.200 0.060 0.000 2.241 75 E HA 0.496 4.867 4.350 0.035 0.000 0.263 75 E C -1.082 175.567 176.600 0.082 0.000 0.882 75 E CA -0.406 56.042 56.400 0.080 0.000 0.769 75 E CB 1.919 31.682 29.700 0.104 0.000 1.185 75 E HN 0.288 nan 8.360 nan 0.000 0.415 76 K N 2.110 122.561 120.400 0.085 0.000 2.502 76 K HA 0.461 4.802 4.320 0.035 0.000 0.254 76 K C -0.794 175.907 176.600 0.169 0.000 0.947 76 K CA -0.669 55.677 56.287 0.099 0.000 0.834 76 K CB 1.953 34.467 32.500 0.023 0.000 1.112 76 K HN 0.338 nan 8.250 nan 0.000 0.427 77 V N -0.361 119.687 119.914 0.224 0.000 3.078 77 V HA 0.586 4.727 4.120 0.035 0.000 0.311 77 V C -0.639 175.604 176.094 0.248 0.000 1.138 77 V CA -1.322 61.121 62.300 0.238 0.000 1.007 77 V CB 1.912 33.868 31.823 0.222 0.000 1.045 77 V HN 0.650 nan 8.190 nan 0.000 0.432 78 R N 1.215 121.811 120.500 0.159 0.000 2.500 78 R HA 0.787 5.148 4.340 0.035 0.000 0.275 78 R C -1.141 175.157 176.300 -0.003 0.000 1.051 78 R CA -0.543 55.522 56.100 -0.059 0.000 1.088 78 R CB 1.786 32.033 30.300 -0.088 0.000 1.063 78 R HN 0.679 nan 8.270 nan 0.000 0.511 79 V N 2.159 122.006 119.914 -0.113 0.000 2.588 79 V HA 0.167 4.308 4.120 0.035 0.000 0.304 79 V C -0.523 175.492 176.094 -0.131 0.000 1.042 79 V CA -0.897 61.354 62.300 -0.082 0.000 0.877 79 V CB 1.750 33.473 31.823 -0.168 0.000 0.996 79 V HN 0.608 nan 8.190 nan 0.000 0.425 80 Q N 2.988 122.712 119.800 -0.126 0.000 2.256 80 Q HA 0.628 4.989 4.340 0.035 0.000 0.254 80 Q C -1.176 174.670 176.000 -0.257 0.000 0.916 80 Q CA -0.082 55.636 55.803 -0.142 0.000 0.932 80 Q CB 1.742 30.424 28.738 -0.093 0.000 1.207 80 Q HN 0.588 nan 8.270 nan 0.000 0.426 81 V N 4.787 124.527 119.914 -0.290 0.000 2.483 81 V HA 0.183 4.324 4.120 0.035 0.000 0.297 81 V C 0.743 176.701 176.094 -0.227 0.000 1.027 81 V CA -0.568 61.483 62.300 -0.415 0.000 0.855 81 V CB 1.538 32.822 31.823 -0.898 0.000 0.995 81 V HN 1.026 nan 8.190 nan 0.000 0.424 82 E N 2.822 122.914 120.200 -0.179 0.000 2.072 82 E HA -0.160 4.211 4.350 0.035 0.000 0.191 82 E C 0.833 177.387 176.600 -0.077 0.000 0.985 82 E CA 1.842 58.179 56.400 -0.104 0.000 0.801 82 E CB 0.429 30.079 29.700 -0.083 0.000 0.750 82 E HN 0.886 nan 8.360 nan 0.000 0.452 83 D N -1.232 119.122 120.400 -0.076 0.000 2.906 83 D HA 0.284 4.945 4.640 0.035 0.000 0.162 83 D C -1.047 175.251 176.300 -0.002 0.000 1.360 83 D CA 0.554 54.547 54.000 -0.011 0.000 1.565 83 D CB 0.210 41.035 40.800 0.043 0.000 1.429 83 D HN 0.093 nan 8.370 nan 0.000 0.185 84 A N 0.452 123.314 122.820 0.070 0.000 2.337 84 A HA 0.617 4.958 4.320 0.035 0.000 0.331 84 A C -1.997 175.567 177.584 -0.033 0.000 1.137 84 A CA -1.044 51.053 52.037 0.099 0.000 0.807 84 A CB 1.545 20.727 19.000 0.304 0.000 1.250 84 A HN 0.293 nan 8.150 nan 0.000 0.468 85 P HA 0.049 nan 4.420 nan 0.000 0.223 85 P C -0.163 177.149 177.300 0.019 0.000 1.151 85 P CA 0.986 63.986 63.100 -0.166 0.000 0.787 85 P CB 0.137 31.776 31.700 -0.102 0.000 0.788 86 L N -0.608 120.667 121.223 0.087 0.000 2.422 86 L HA 0.455 4.816 4.340 0.035 0.000 0.264 86 L C -0.666 176.258 176.870 0.091 0.000 0.984 86 L CA -1.206 53.708 54.840 0.123 0.000 0.819 86 L CB 2.671 44.786 42.059 0.094 0.000 1.330 86 L HN -0.265 nan 8.230 nan 0.000 0.410 87 L N 3.724 125.001 121.223 0.091 0.000 2.280 87 L HA 0.532 4.893 4.340 0.035 0.000 0.287 87 L C -0.484 176.419 176.870 0.056 0.000 1.023 87 L CA 0.044 54.917 54.840 0.054 0.000 0.819 87 L CB 1.118 43.208 42.059 0.051 0.000 1.212 87 L HN 0.381 nan 8.230 nan 0.000 0.420 88 I N 5.807 126.398 120.570 0.035 0.000 2.471 88 I HA 0.089 4.280 4.170 0.035 0.000 0.286 88 I C 0.999 177.160 176.117 0.073 0.000 1.079 88 I CA -0.050 61.284 61.300 0.058 0.000 1.398 88 I CB 1.143 39.166 38.000 0.038 0.000 1.403 88 I HN 0.639 nan 8.210 nan 0.000 0.530 89 V N 0.704 120.672 119.914 0.090 0.000 3.604 89 V HA 0.427 4.568 4.120 0.035 0.000 0.277 89 V C 0.022 176.164 176.094 0.079 0.000 1.399 89 V CA 0.270 62.616 62.300 0.076 0.000 1.034 89 V CB 0.480 32.335 31.823 0.052 0.000 0.824 89 V HN 0.712 nan 8.190 nan 0.000 0.439 90 D N -0.062 120.400 120.400 0.103 0.000 2.609 90 D HA 0.629 5.290 4.640 0.035 0.000 0.239 90 D C -1.387 174.998 176.300 0.143 0.000 1.229 90 D CA -0.186 53.829 54.000 0.024 0.000 0.808 90 D CB 2.812 43.595 40.800 -0.029 0.000 1.448 90 D HN 0.268 nan 8.370 nan 0.000 0.433 91 F N -0.492 119.498 119.950 0.066 0.000 2.719 91 F HA 0.757 5.305 4.527 0.034 0.000 0.309 91 F C -1.434 174.404 175.800 0.064 0.000 1.138 91 F CA -0.818 57.228 58.000 0.077 0.000 0.943 91 F CB 1.544 40.616 39.000 0.120 0.000 1.304 91 F HN 0.242 nan 8.300 nan 0.000 0.445 92 E N 1.339 121.698 120.200 0.264 0.000 2.375 92 E HA 0.414 4.785 4.350 0.035 0.000 0.280 92 E C -1.657 175.059 176.600 0.193 0.000 0.972 92 E CA -1.003 55.498 56.400 0.168 0.000 0.782 92 E CB 2.106 31.834 29.700 0.046 0.000 1.229 92 E HN 0.844 nan 8.360 nan 0.000 0.439 93 R N 1.560 122.147 120.500 0.144 0.000 2.390 93 R HA 0.356 4.717 4.340 0.035 0.000 0.291 93 R C 0.808 177.149 176.300 0.069 0.000 1.070 93 R CA 0.539 56.694 56.100 0.093 0.000 1.014 93 R CB 1.153 31.481 30.300 0.047 0.000 1.007 93 R HN 0.648 nan 8.270 nan 0.000 0.466 94 A N 2.798 125.660 122.820 0.070 0.000 1.908 94 A HA -0.151 4.190 4.320 0.035 0.000 0.218 94 A C 0.825 178.431 177.584 0.037 0.000 1.181 94 A CA 1.413 53.481 52.037 0.053 0.000 0.627 94 A CB 0.044 19.075 19.000 0.051 0.000 0.818 94 A HN 0.659 nan 8.150 nan 0.000 0.445 95 Q N -1.440 118.383 119.800 0.038 0.000 2.456 95 Q HA 0.384 4.745 4.340 0.035 0.000 0.283 95 Q C -2.974 173.049 176.000 0.037 0.000 1.084 95 Q CA -2.495 53.329 55.803 0.035 0.000 0.801 95 Q CB 1.995 30.756 28.738 0.038 0.000 1.434 95 Q HN 0.012 nan 8.270 nan 0.000 0.419 96 P HA -0.070 nan 4.420 nan 0.000 0.263 96 P C -0.894 176.478 177.300 0.120 0.000 1.175 96 P CA 1.008 64.132 63.100 0.041 0.000 0.761 96 P CB 0.160 31.940 31.700 0.132 0.000 0.794 97 H N -1.479 117.573 119.070 -0.030 0.000 3.415 97 H HA -0.160 4.417 4.556 0.035 0.000 0.213 97 H C 0.622 175.930 175.328 -0.033 0.000 1.091 97 H CA 1.062 57.081 56.048 -0.049 0.000 1.182 97 H CB -1.738 27.991 29.762 -0.054 0.000 1.160 97 H HN 0.605 nan 8.280 nan 0.000 0.319 98 S N 0.560 116.294 115.700 0.057 0.000 2.655 98 S HA 0.536 5.027 4.470 0.035 0.000 0.265 98 S C 0.955 175.577 174.600 0.036 0.000 1.240 98 S CA -0.937 57.292 58.200 0.049 0.000 0.986 98 S CB 1.708 64.936 63.200 0.048 0.000 0.985 98 S HN 0.279 nan 8.310 nan 0.000 0.562 99 L N 0.274 121.524 121.223 0.044 0.000 2.473 99 L HA 0.239 4.600 4.340 0.035 0.000 0.265 99 L C 0.119 177.034 176.870 0.075 0.000 1.243 99 L CA -0.327 54.545 54.840 0.053 0.000 0.822 99 L CB -0.146 41.946 42.059 0.056 0.000 1.101 99 L HN 0.570 nan 8.230 nan 0.000 0.507 100 L N 1.105 122.382 121.223 0.091 0.000 2.334 100 L HA 0.355 4.716 4.340 0.035 0.000 0.275 100 L C -0.254 176.702 176.870 0.144 0.000 1.036 100 L CA -0.718 54.200 54.840 0.130 0.000 0.807 100 L CB 1.207 43.351 42.059 0.141 0.000 1.231 100 L HN 0.551 nan 8.230 nan 0.000 0.438 101 N N 1.674 120.473 118.700 0.164 0.000 2.438 101 N HA 0.465 5.226 4.740 0.035 0.000 0.282 101 N C -0.744 174.857 175.510 0.153 0.000 1.037 101 N CA -0.258 52.873 53.050 0.136 0.000 0.942 101 N CB 2.290 40.864 38.487 0.146 0.000 1.136 101 N HN 0.365 nan 8.380 nan 0.000 0.481 102 V N -0.890 119.096 119.914 0.120 0.000 2.914 102 V HA 0.886 5.027 4.120 0.035 0.000 0.314 102 V C -0.002 176.173 176.094 0.136 0.000 1.084 102 V CA -0.830 61.570 62.300 0.167 0.000 0.963 102 V CB 1.710 33.634 31.823 0.167 0.000 1.025 102 V HN 0.705 nan 8.190 nan 0.000 0.432 103 S N 1.730 117.508 115.700 0.131 0.000 2.599 103 S HA 0.919 5.410 4.470 0.035 0.000 0.294 103 S C -0.182 174.490 174.600 0.120 0.000 1.094 103 S CA -0.025 58.238 58.200 0.106 0.000 0.931 103 S CB 1.896 65.121 63.200 0.041 0.000 1.093 103 S HN 1.844 nan 8.310 nan 0.000 0.488 104 T N -1.839 112.785 114.554 0.117 0.000 2.910 104 T HA 0.548 4.919 4.350 0.035 0.000 0.287 104 T C 1.262 176.012 174.700 0.083 0.000 1.050 104 T CA -0.077 62.092 62.100 0.115 0.000 1.011 104 T CB 1.047 70.013 68.868 0.162 0.000 1.195 104 T HN 1.092 nan 8.240 nan 0.000 0.540 105 S N 0.448 116.200 115.700 0.086 0.000 2.447 105 S HA -0.080 4.411 4.470 0.035 0.000 0.233 105 S C 1.787 176.426 174.600 0.066 0.000 1.006 105 S CA 0.924 59.167 58.200 0.072 0.000 0.957 105 S CB -1.120 62.128 63.200 0.081 0.000 0.773 105 S HN 0.839 nan 8.310 nan 0.000 0.507 106 I N -2.541 118.073 120.570 0.074 0.000 3.883 106 I HA 0.569 4.760 4.170 0.035 0.000 0.326 106 I C 1.312 177.421 176.117 -0.013 0.000 1.283 106 I CA 0.131 61.446 61.300 0.024 0.000 1.161 106 I CB -0.446 37.553 38.000 -0.001 0.000 1.012 106 I HN 0.329 nan 8.210 nan 0.000 0.421 107 G N 2.081 110.886 108.800 0.008 0.000 2.132 107 G HA2 -0.257 3.724 3.960 0.035 0.000 0.234 107 G HA3 -0.257 3.724 3.960 0.035 0.000 0.234 107 G C 0.277 175.153 174.900 -0.039 0.000 0.989 107 G CA 0.255 45.344 45.100 -0.019 0.000 0.676 107 G HN 0.724 nan 8.290 nan 0.000 0.522 108 T N -1.611 112.938 114.554 -0.007 0.000 2.913 108 T HA 0.709 5.080 4.350 0.035 0.000 0.287 108 T C -0.098 174.505 174.700 -0.160 0.000 1.008 108 T CA -0.483 61.566 62.100 -0.084 0.000 1.067 108 T CB 2.620 71.500 68.868 0.020 0.000 0.996 108 T HN 1.130 nan 8.240 nan 0.000 0.513 109 L N 2.318 123.297 121.223 -0.407 0.000 2.365 109 L HA 0.550 4.911 4.340 0.035 0.000 0.273 109 L C -1.005 175.377 176.870 -0.814 0.000 1.000 109 L CA -0.503 54.087 54.840 -0.417 0.000 0.819 109 L CB 1.446 43.337 42.059 -0.280 0.000 1.284 109 L HN 0.814 nan 8.230 nan 0.000 0.418 110 H N 3.858 122.729 119.070 -0.332 0.000 2.679 110 H HA 0.532 5.108 4.556 0.034 0.000 0.360 110 H C -1.020 174.067 175.328 -0.402 0.000 1.105 110 H CA -0.741 55.117 56.048 -0.316 0.000 1.196 110 H CB 1.841 31.529 29.762 -0.123 0.000 1.636 110 H HN 0.621 nan 8.280 nan 0.000 0.531 111 H N 1.082 120.212 119.070 0.100 0.000 2.676 111 H HA 0.165 4.742 4.556 0.034 0.000 0.352 111 H C 0.495 175.857 175.328 0.056 0.000 1.193 111 H CA -0.736 55.350 56.048 0.064 0.000 1.243 111 H CB 1.341 31.121 29.762 0.030 0.000 1.751 111 H HN 0.634 nan 8.280 nan 0.000 0.567 112 N N -0.320 118.491 118.700 0.184 0.000 2.735 112 N HA -0.159 4.602 4.740 0.035 0.000 0.248 112 N C -0.696 174.854 175.510 0.067 0.000 1.083 112 N CA 0.352 53.464 53.050 0.104 0.000 0.703 112 N CB -1.581 36.956 38.487 0.084 0.000 1.005 112 N HN 0.184 nan 8.380 nan 0.000 0.550 113 V N 0.573 120.529 119.914 0.071 0.000 2.461 113 V HA 0.186 4.327 4.120 0.035 0.000 0.275 113 V C 0.582 176.704 176.094 0.048 0.000 1.047 113 V CA -0.404 61.920 62.300 0.041 0.000 0.955 113 V CB 1.873 33.723 31.823 0.045 0.000 0.988 113 V HN 0.083 nan 8.190 nan 0.000 0.471 114 D N 3.902 124.322 120.400 0.033 0.000 2.427 114 D HA 0.358 5.019 4.640 0.035 0.000 0.226 114 D C 0.982 177.335 176.300 0.088 0.000 1.076 114 D CA -0.323 53.707 54.000 0.049 0.000 0.849 114 D CB 1.232 42.052 40.800 0.034 0.000 1.052 114 D HN 0.416 nan 8.370 nan 0.000 0.515 115 I N 3.120 123.756 120.570 0.111 0.000 2.236 115 I HA -0.287 3.904 4.170 0.035 0.000 0.249 115 I C 2.365 178.595 176.117 0.187 0.000 1.102 115 I CA 1.079 62.488 61.300 0.182 0.000 1.365 115 I CB -0.001 38.061 38.000 0.103 0.000 1.051 115 I HN 0.418 nan 8.210 nan 0.000 0.420 116 K N 0.642 121.124 120.400 0.136 0.000 2.211 116 K HA -0.160 4.181 4.320 0.035 0.000 0.204 116 K C 0.932 177.616 176.600 0.140 0.000 1.047 116 K CA 1.038 57.406 56.287 0.136 0.000 0.935 116 K CB 0.149 32.707 32.500 0.097 0.000 0.728 116 K HN 0.407 nan 8.250 nan 0.000 0.452 120 L N 2.659 123.945 121.223 0.106 0.000 2.346 120 L HA 0.576 4.937 4.340 0.035 0.000 0.274 120 L C 0.592 177.511 176.870 0.082 0.000 1.007 120 L CA -0.241 54.668 54.840 0.115 0.000 0.818 120 L CB 1.765 43.875 42.059 0.085 0.000 1.284 120 L HN 0.934 nan 8.230 nan 0.000 0.424 121 T N -3.595 111.028 114.554 0.114 0.000 2.819 121 T HA 0.352 4.723 4.350 0.035 0.000 0.271 121 T C 0.382 175.100 174.700 0.030 0.000 0.986 121 T CA -0.564 61.572 62.100 0.060 0.000 0.989 121 T CB 0.730 69.656 68.868 0.097 0.000 1.396 121 T HN 0.465 nan 8.240 nan 0.000 0.597 122 D N 0.120 120.526 120.400 0.010 0.000 2.355 122 D HA 0.073 4.734 4.640 0.035 0.000 0.218 122 D C 0.557 176.842 176.300 -0.025 0.000 1.004 122 D CA 0.559 54.556 54.000 -0.005 0.000 0.880 122 D CB 0.086 40.881 40.800 -0.009 0.000 0.911 122 D HN 0.463 nan 8.370 nan 0.000 0.528 123 D N -0.696 119.687 120.400 -0.027 0.000 2.455 123 D HA 0.123 4.784 4.640 0.035 0.000 0.228 123 D C 0.168 176.383 176.300 -0.141 0.000 1.070 123 D CA 0.441 54.398 54.000 -0.072 0.000 0.881 123 D CB 0.936 41.709 40.800 -0.046 0.000 1.087 123 D HN -0.117 nan 8.370 nan 0.000 0.498 124 S N -0.693 114.932 115.700 -0.124 0.000 2.596 124 S HA 0.535 5.026 4.470 0.035 0.000 0.270 124 S C -0.934 173.509 174.600 -0.262 0.000 1.155 124 S CA -0.732 57.298 58.200 -0.284 0.000 0.827 124 S CB 2.734 65.673 63.200 -0.436 0.000 1.130 124 S HN -0.190 nan 8.310 nan 0.000 0.467 125 V N 2.091 121.775 119.914 -0.384 0.000 2.555 125 V HA 0.601 4.742 4.120 0.035 0.000 0.302 125 V C -1.681 174.134 176.094 -0.464 0.000 1.038 125 V CA -0.521 61.636 62.300 -0.238 0.000 0.887 125 V CB 1.205 32.958 31.823 -0.116 0.000 0.991 125 V HN 0.858 nan 8.190 nan 0.000 0.434 126 Y N 3.970 124.270 120.300 -0.000 0.000 2.462 126 Y HA 0.725 5.295 4.550 0.035 0.000 0.346 126 Y C -0.225 175.842 175.900 0.278 0.000 0.976 126 Y CA -0.818 57.356 58.100 0.122 0.000 1.044 126 Y CB 1.794 40.327 38.460 0.121 0.000 1.230 126 Y HN 0.382 nan 8.280 nan 0.000 0.455 127 L N 5.383 126.827 121.223 0.369 0.000 2.346 127 L HA 0.602 4.963 4.340 0.035 0.000 0.274 127 L C -2.565 174.286 176.870 -0.031 0.000 1.007 127 L CA -2.207 52.746 54.840 0.189 0.000 0.818 127 L CB 2.429 44.496 42.059 0.014 0.000 1.284 127 L HN 0.361 nan 8.230 nan 0.000 0.424 128 P HA 0.364 nan 4.420 nan 0.000 0.285 128 P C -1.041 175.962 177.300 -0.494 0.000 1.259 128 P CA -0.240 62.246 63.100 -1.023 0.000 0.794 128 P CB 1.489 32.422 31.700 -1.278 0.000 0.940 129 L N 1.334 122.282 121.223 -0.458 0.000 2.422 129 L HA 0.512 4.873 4.340 0.035 0.000 0.263 129 L C 1.240 177.995 176.870 -0.192 0.000 1.110 129 L CA -1.161 53.521 54.840 -0.264 0.000 1.065 129 L CB 0.286 42.141 42.059 -0.339 0.000 1.701 129 L HN 0.347 nan 8.230 nan 0.000 0.548 130 E N 0.142 120.301 120.200 -0.068 0.000 2.342 130 E HA 0.190 4.561 4.350 0.035 0.000 0.257 130 E C -0.483 176.090 176.600 -0.045 0.000 1.150 130 E CA -0.561 55.819 56.400 -0.034 0.000 0.926 130 E CB 0.723 30.439 29.700 0.026 0.000 1.074 130 E HN 0.505 nan 8.360 nan 0.000 0.449 131 R N -0.454 120.028 120.500 -0.029 0.000 3.758 131 R HA -0.220 4.141 4.340 0.035 0.000 0.299 131 R C 0.959 177.280 176.300 0.034 0.000 1.182 131 R CA 0.598 56.686 56.100 -0.020 0.000 0.809 131 R CB -2.371 27.790 30.300 -0.232 0.000 1.249 131 R HN 1.078 nan 8.270 nan 0.000 0.497 132 G N -0.359 108.443 108.800 0.003 0.000 2.184 132 G HA2 -0.331 3.650 3.960 0.035 0.000 0.264 132 G HA3 -0.331 3.650 3.960 0.035 0.000 0.264 132 G C 0.216 175.148 174.900 0.053 0.000 0.975 132 G CA 0.487 45.601 45.100 0.023 0.000 0.642 132 G HN 0.267 nan 8.290 nan 0.000 0.536 133 L N -0.752 120.478 121.223 0.012 0.000 2.371 133 L HA 0.631 4.992 4.340 0.035 0.000 0.272 133 L C 0.335 177.171 176.870 -0.057 0.000 1.124 133 L CA -0.806 54.096 54.840 0.103 0.000 0.816 133 L CB 0.573 42.682 42.059 0.084 0.000 1.129 133 L HN 0.143 nan 8.230 nan 0.000 0.448 134 W N 0.859 122.202 121.300 0.071 0.000 2.606 134 W HA 0.608 5.289 4.660 0.034 0.000 0.332 134 W C 0.334 176.893 176.519 0.067 0.000 1.052 134 W CA -0.487 56.894 57.345 0.060 0.000 1.223 134 W CB 1.977 31.477 29.460 0.067 0.000 1.383 134 W HN 0.425 nan 8.180 nan 0.000 0.524 135 G N 2.420 111.360 108.800 0.234 0.000 2.368 135 G HA2 0.435 4.416 3.960 0.035 0.000 0.320 135 G HA3 0.435 4.416 3.960 0.035 0.000 0.320 135 G C -1.271 173.728 174.900 0.166 0.000 1.158 135 G CA -0.908 44.271 45.100 0.132 0.000 0.912 135 G HN 0.370 nan 8.290 nan 0.000 0.456 136 K N 3.016 123.471 120.400 0.091 0.000 2.276 136 K HA 0.300 4.641 4.320 0.035 0.000 0.283 136 K C 0.217 176.710 176.600 -0.179 0.000 1.044 136 K CA -0.575 55.601 56.287 -0.184 0.000 0.944 136 K CB 0.552 32.935 32.500 -0.195 0.000 1.012 136 K HN 0.346 nan 8.250 nan 0.000 0.472 137 L N 4.125 125.186 121.223 -0.270 0.000 2.418 137 L HA 0.128 4.489 4.340 0.035 0.000 0.274 137 L C 1.079 177.874 176.870 -0.125 0.000 1.135 137 L CA -0.315 54.416 54.840 -0.182 0.000 0.870 137 L CB 0.565 42.474 42.059 -0.250 0.000 1.154 137 L HN 0.844 nan 8.230 nan 0.000 0.462 138 G N 2.465 111.237 108.800 -0.047 0.000 2.594 138 G HA2 0.069 4.050 3.960 0.035 0.000 0.243 138 G HA3 0.069 4.050 3.960 0.035 0.000 0.243 138 G C 0.854 175.736 174.900 -0.030 0.000 1.229 138 G CA -0.535 44.544 45.100 -0.034 0.000 0.843 138 G HN 0.602 nan 8.290 nan 0.000 0.578 139 R N 1.584 122.048 120.500 -0.061 0.000 2.096 139 R HA -0.091 4.270 4.340 0.035 0.000 0.235 139 R C 2.736 179.015 176.300 -0.034 0.000 1.127 139 R CA 1.424 57.471 56.100 -0.089 0.000 0.968 139 R CB -1.225 29.016 30.300 -0.100 0.000 0.861 139 R HN 0.556 nan 8.270 nan 0.000 0.440 140 A N -0.008 122.817 122.820 0.008 0.000 2.119 140 A HA -0.093 4.248 4.320 0.035 0.000 0.217 140 A C 1.755 179.390 177.584 0.085 0.000 1.153 140 A CA 1.242 53.304 52.037 0.041 0.000 0.692 140 A CB -0.392 18.631 19.000 0.038 0.000 0.799 140 A HN 0.504 nan 8.150 nan 0.000 0.458 141 C N -3.225 116.148 119.300 0.122 0.000 3.104 141 C HA 0.379 4.860 4.460 0.035 0.000 0.284 141 C C 1.847 177.017 174.990 0.300 0.000 1.326 141 C CA -0.475 58.679 59.018 0.226 0.000 1.725 141 C CB -2.198 25.715 27.740 0.289 0.000 2.156 141 C HN 0.573 nan 8.230 nan 0.000 0.638 142 Y N 1.983 122.297 120.300 0.024 0.000 2.114 142 Y HA -0.199 4.372 4.550 0.035 0.000 0.284 142 Y C 2.359 178.331 175.900 0.121 0.000 1.143 142 Y CA 1.934 60.024 58.100 -0.017 0.000 1.135 142 Y CB -0.623 37.690 38.460 -0.245 0.000 0.980 142 Y HN 0.307 nan 8.280 nan 0.000 0.499 143 Y N 0.523 120.909 120.300 0.143 0.000 2.224 143 Y HA -0.238 4.333 4.550 0.036 0.000 0.289 143 Y C 2.391 178.325 175.900 0.056 0.000 1.146 143 Y CA 1.432 59.550 58.100 0.031 0.000 1.182 143 Y CB -1.132 37.388 38.460 0.100 0.000 0.983 143 Y HN 0.230 nan 8.280 nan 0.000 0.524 144 N N -0.430 118.454 118.700 0.307 0.000 2.166 144 N HA -0.200 4.561 4.740 0.035 0.000 0.186 144 N C 1.823 177.588 175.510 0.425 0.000 1.019 144 N CA 1.217 54.459 53.050 0.320 0.000 0.856 144 N CB -0.884 37.771 38.487 0.280 0.000 0.993 144 N HN 0.362 nan 8.380 nan 0.000 0.426 145 F N 1.794 121.876 119.950 0.219 0.000 2.102 145 F HA -0.134 4.415 4.527 0.035 0.000 0.298 145 F C 2.125 177.849 175.800 -0.127 0.000 1.105 145 F CA 0.904 58.821 58.000 -0.139 0.000 1.239 145 F CB -0.354 38.472 39.000 -0.290 0.000 0.991 145 F HN -0.225 nan 8.300 nan 0.000 0.474 146 V N 1.081 120.911 119.914 -0.140 0.000 2.287 146 V HA -0.350 3.791 4.120 0.035 0.000 0.248 146 V C 2.143 178.167 176.094 -0.117 0.000 1.053 146 V CA 2.183 64.361 62.300 -0.203 0.000 1.027 146 V CB -0.962 30.758 31.823 -0.172 0.000 0.646 146 V HN 0.371 nan 8.190 nan 0.000 0.447 147 N N 0.127 118.814 118.700 -0.022 0.000 2.289 147 N HA -0.185 4.576 4.740 0.035 0.000 0.184 147 N C 1.859 177.370 175.510 0.002 0.000 1.016 147 N CA 1.329 54.389 53.050 0.016 0.000 0.872 147 N CB -0.321 38.201 38.487 0.058 0.000 0.973 147 N HN 0.565 nan 8.380 nan 0.000 0.433 148 E N 0.221 120.396 120.200 -0.041 0.000 2.274 148 E HA -0.033 4.338 4.350 0.035 0.000 0.194 148 E C -0.102 176.417 176.600 -0.136 0.000 0.996 148 E CA -0.140 56.221 56.400 -0.065 0.000 0.840 148 E CB -0.293 29.357 29.700 -0.083 0.000 0.772 148 E HN 0.258 nan 8.360 nan 0.000 0.491 149 F N 1.631 121.395 119.950 -0.310 0.000 2.629 149 F HA 0.074 4.622 4.527 0.035 0.000 0.377 149 F C -0.255 175.452 175.800 -0.155 0.000 1.101 149 F CA 0.276 58.119 58.000 -0.262 0.000 1.301 149 F CB 0.328 39.185 39.000 -0.237 0.000 1.062 149 F HN -0.120 nan 8.300 nan 0.000 0.583 150 N N 5.838 123.968 118.700 -0.951 0.000 2.269 150 N HA 0.215 4.976 4.740 0.035 0.000 0.304 150 N C 0.435 175.285 175.510 -1.100 0.000 1.072 150 N CA -0.692 51.928 53.050 -0.717 0.000 0.802 150 N CB 1.735 39.980 38.487 -0.403 0.000 1.348 150 N HN 0.609 nan 8.380 nan 0.000 0.484 151 L N 1.880 122.775 121.223 -0.546 0.000 2.129 151 L HA -0.184 4.177 4.340 0.035 0.000 0.212 151 L C 2.035 178.783 176.870 -0.203 0.000 1.087 151 L CA 1.800 56.473 54.840 -0.279 0.000 0.757 151 L CB -0.845 41.196 42.059 -0.029 0.000 0.896 151 L HN 0.764 nan 8.230 nan 0.000 0.434 152 S N -2.132 113.482 115.700 -0.144 0.000 2.469 152 S HA -0.168 4.323 4.470 0.035 0.000 0.238 152 S C 1.604 176.154 174.600 -0.083 0.000 0.998 152 S CA 1.013 59.178 58.200 -0.059 0.000 0.957 152 S CB -0.626 62.601 63.200 0.045 0.000 0.764 152 S HN 0.469 nan 8.310 nan 0.000 0.514 153 D N 1.798 122.077 120.400 -0.202 0.000 2.309 153 D HA 0.032 4.693 4.640 0.035 0.000 0.212 153 D C 1.522 177.815 176.300 -0.013 0.000 0.968 153 D CA 0.690 54.612 54.000 -0.130 0.000 0.882 153 D CB -0.214 40.447 40.800 -0.232 0.000 0.918 153 D HN 0.472 nan 8.370 nan 0.000 0.503 154 L N 0.154 121.381 121.223 0.008 0.000 2.558 154 L HA 0.038 4.399 4.340 0.035 0.000 0.225 154 L C 0.796 177.692 176.870 0.044 0.000 1.128 154 L CA -0.107 54.776 54.840 0.072 0.000 0.868 154 L CB -0.196 41.931 42.059 0.114 0.000 1.006 154 L HN -0.136 nan 8.230 nan 0.000 0.454 155 N N 0.000 118.711 118.700 0.018 0.000 1.763 155 N HA 0.000 4.761 4.740 0.035 0.000 0.220 155 N CA 0.000 53.058 53.050 0.013 0.000 0.885 155 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 155 N HN 0.000 nan 8.380 nan 0.000 0.667