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 3m5r_1_E DATA FIRST_RESID 83 DATA SEQUENCE SVPTSRYLSD MTLEEMSRDW FMLMPRQKII GPLCVRLDQA IMEKNIVLKA DATA SEQUENCE NFSVIFNRLE TLILLRAFTE EGAIVGEISP LPSLPGHTYE DVKNAVGVLI DATA SEQUENCE GGLEWNGNTV RVSENIQRFA W 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 83 S HA 0.000 nan 4.470 nan 0.000 0.327 83 S C 0.000 174.628 174.600 0.046 0.000 1.055 83 S CA 0.000 58.219 58.200 0.031 0.000 1.107 83 S CB 0.000 63.217 63.200 0.029 0.000 0.593 84 V N 5.396 125.334 119.914 0.040 0.000 2.488 84 V HA 0.418 4.538 4.120 -0.001 0.000 0.277 84 V C -1.814 174.299 176.094 0.031 0.000 1.046 84 V CA -1.217 61.112 62.300 0.049 0.000 0.986 84 V CB 0.777 32.621 31.823 0.034 0.000 0.989 84 V HN 0.440 nan 8.190 nan 0.000 0.475 85 P HA 0.148 nan 4.420 nan 0.000 0.271 85 P C -0.100 177.142 177.300 -0.096 0.000 1.216 85 P CA -0.273 62.808 63.100 -0.031 0.000 0.776 85 P CB 0.267 31.916 31.700 -0.085 0.000 0.881 86 T N 1.865 116.367 114.554 -0.086 0.000 2.908 86 T HA 0.136 4.486 4.350 -0.001 0.000 0.301 86 T C 0.918 175.538 174.700 -0.133 0.000 1.019 86 T CA 0.022 62.071 62.100 -0.086 0.000 1.152 86 T CB -0.218 68.612 68.868 -0.062 0.000 0.966 86 T HN 0.577 nan 8.240 nan 0.000 0.540 87 S N 3.545 119.183 115.700 -0.103 0.000 2.600 87 S HA 0.422 4.892 4.470 -0.001 0.000 0.265 87 S C -0.039 174.505 174.600 -0.093 0.000 1.325 87 S CA -0.960 57.174 58.200 -0.111 0.000 1.002 87 S CB 0.940 64.105 63.200 -0.059 0.000 0.921 87 S HN 0.749 nan 8.310 nan 0.000 0.554 88 R N 0.371 120.806 120.500 -0.107 0.000 2.562 88 R HA 0.375 4.714 4.340 -0.001 0.000 0.298 88 R C -1.746 174.515 176.300 -0.066 0.000 0.961 88 R CA -0.810 55.237 56.100 -0.088 0.000 0.881 88 R CB 0.914 31.135 30.300 -0.132 0.000 1.159 88 R HN 0.796 nan 8.270 nan 0.000 0.450 89 Y N 5.697 125.894 120.300 -0.171 0.000 2.350 89 Y HA 0.340 4.889 4.550 -0.000 0.000 0.340 89 Y C -1.238 174.498 175.900 -0.273 0.000 1.006 89 Y CA -0.535 57.446 58.100 -0.199 0.000 1.166 89 Y CB 0.656 39.038 38.460 -0.130 0.000 1.168 89 Y HN 0.423 nan 8.280 nan 0.000 0.502 90 L N 6.490 127.206 121.223 -0.845 0.000 2.307 90 L HA 0.542 4.881 4.340 -0.001 0.000 0.284 90 L C -0.435 175.781 176.870 -1.090 0.000 1.023 90 L CA -0.836 53.450 54.840 -0.924 0.000 0.810 90 L CB 1.612 43.040 42.059 -1.051 0.000 1.231 90 L HN 0.735 nan 8.230 nan 0.000 0.423 91 S N -0.507 114.733 115.700 -0.766 0.000 2.756 91 S HA 0.353 4.822 4.470 -0.001 0.000 0.303 91 S C -0.320 174.124 174.600 -0.259 0.000 1.135 91 S CA -0.848 57.021 58.200 -0.553 0.000 1.066 91 S CB 1.869 64.762 63.200 -0.512 0.000 1.008 91 S HN 0.519 nan 8.310 nan 0.000 0.482 92 D N 2.387 122.697 120.400 -0.150 0.000 2.216 92 D HA 0.149 4.789 4.640 -0.001 0.000 0.208 92 D C 0.590 176.836 176.300 -0.089 0.000 0.960 92 D CA 1.073 55.027 54.000 -0.076 0.000 0.861 92 D CB 0.086 40.886 40.800 0.001 0.000 0.985 92 D HN 0.533 nan 8.370 nan 0.000 0.493 93 M N 0.654 120.218 119.600 -0.060 0.000 2.342 93 M HA 0.187 4.666 4.480 -0.001 0.000 0.332 93 M C 0.669 176.942 176.300 -0.046 0.000 1.166 93 M CA -0.374 54.886 55.300 -0.067 0.000 1.086 93 M CB 1.655 34.273 32.600 0.030 0.000 1.541 93 M HN -0.127 nan 8.290 nan 0.000 0.462 94 T N -0.913 113.607 114.554 -0.058 0.000 2.816 94 T HA 0.219 4.568 4.350 -0.001 0.000 0.282 94 T C 0.768 175.479 174.700 0.018 0.000 0.993 94 T CA -0.906 61.181 62.100 -0.022 0.000 0.994 94 T CB 0.881 69.724 68.868 -0.041 0.000 1.025 94 T HN 0.624 nan 8.240 nan 0.000 0.529 95 L N 0.294 121.536 121.223 0.032 0.000 2.083 95 L HA -0.022 4.318 4.340 -0.001 0.000 0.209 95 L C 2.586 179.481 176.870 0.042 0.000 1.083 95 L CA 1.824 56.691 54.840 0.045 0.000 0.752 95 L CB -1.063 41.018 42.059 0.037 0.000 0.899 95 L HN 0.891 nan 8.230 nan 0.000 0.433 96 E N 0.137 120.353 120.200 0.028 0.000 2.077 96 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 96 E C 1.994 178.624 176.600 0.050 0.000 0.989 96 E CA 1.698 58.118 56.400 0.033 0.000 0.800 96 E CB -0.041 29.670 29.700 0.018 0.000 0.746 96 E HN 0.695 nan 8.360 nan 0.000 0.452 97 E N -0.290 119.934 120.200 0.041 0.000 2.110 97 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 97 E C 2.246 178.928 176.600 0.137 0.000 0.988 97 E CA 1.075 57.531 56.400 0.094 0.000 0.804 97 E CB -0.047 29.653 29.700 -0.000 0.000 0.745 97 E HN 0.310 nan 8.360 nan 0.000 0.458 98 M N 0.081 119.742 119.600 0.101 0.000 2.200 98 M HA -0.093 4.387 4.480 -0.001 0.000 0.265 98 M C 2.330 178.683 176.300 0.087 0.000 1.066 98 M CA 1.257 56.615 55.300 0.097 0.000 1.127 98 M CB 0.062 32.720 32.600 0.096 0.000 1.379 98 M HN 0.090 nan 8.290 nan 0.000 0.420 99 S N -0.638 115.111 115.700 0.081 0.000 2.503 99 S HA 0.080 4.549 4.470 -0.001 0.000 0.217 99 S C 0.989 175.647 174.600 0.098 0.000 0.999 99 S CA -0.382 57.867 58.200 0.082 0.000 0.914 99 S CB -0.240 62.998 63.200 0.064 0.000 0.782 99 S HN 0.360 nan 8.310 nan 0.000 0.520 100 R N 2.223 122.782 120.500 0.098 0.000 2.566 100 R HA -0.021 4.319 4.340 -0.001 0.000 0.273 100 R C -0.992 175.414 176.300 0.177 0.000 0.981 100 R CA 0.419 56.588 56.100 0.116 0.000 1.091 100 R CB 0.070 30.432 30.300 0.103 0.000 0.924 100 R HN 0.273 nan 8.270 nan 0.000 0.411 101 D N 3.929 124.442 120.400 0.188 0.000 2.339 101 D HA 0.240 4.880 4.640 -0.001 0.000 0.245 101 D C -0.204 176.310 176.300 0.356 0.000 1.115 101 D CA 0.439 54.587 54.000 0.247 0.000 0.917 101 D CB 0.718 41.615 40.800 0.161 0.000 1.192 101 D HN 0.499 nan 8.370 nan 0.000 0.428 102 W N 0.952 122.277 121.300 0.041 0.000 3.059 102 W HA 0.490 5.150 4.660 -0.000 0.000 0.329 102 W C -2.316 174.242 176.519 0.065 0.000 1.246 102 W CA -1.335 56.003 57.345 -0.011 0.000 1.190 102 W CB -0.226 29.168 29.460 -0.110 0.000 1.423 102 W HN 0.288 nan 8.180 nan 0.000 0.571 103 F N 0.697 120.542 119.950 -0.175 0.000 2.576 103 F HA 0.786 5.313 4.527 -0.000 0.000 0.313 103 F C -0.568 175.028 175.800 -0.340 0.000 1.078 103 F CA -2.058 55.699 58.000 -0.406 0.000 0.921 103 F CB 1.602 40.489 39.000 -0.190 0.000 1.232 103 F HN 0.152 nan 8.300 nan 0.000 0.459 104 M N 3.771 123.189 119.600 -0.303 0.000 2.146 104 M HA 0.220 4.700 4.480 -0.001 0.000 0.357 104 M C 0.754 177.142 176.300 0.146 0.000 1.261 104 M CA -0.749 54.475 55.300 -0.127 0.000 1.106 104 M CB 1.645 34.148 32.600 -0.163 0.000 1.612 104 M HN 0.942 nan 8.290 nan 0.000 0.470 105 L N 4.414 125.737 121.223 0.167 0.000 2.056 105 L HA 0.037 4.377 4.340 -0.001 0.000 0.207 105 L C 0.426 177.364 176.870 0.114 0.000 1.078 105 L CA 1.956 56.938 54.840 0.236 0.000 0.749 105 L CB 0.100 42.279 42.059 0.199 0.000 0.901 105 L HN 0.650 nan 8.230 nan 0.000 0.433 106 M N 1.083 120.726 119.600 0.073 0.000 2.065 106 M HA 0.337 4.816 4.480 -0.001 0.000 0.308 106 M C -2.353 173.965 176.300 0.030 0.000 0.939 106 M CA -1.741 53.587 55.300 0.047 0.000 0.890 106 M CB 1.359 33.989 32.600 0.049 0.000 1.383 106 M HN -0.142 nan 8.290 nan 0.000 0.381 107 P HA 0.180 nan 4.420 nan 0.000 0.271 107 P C -0.847 176.450 177.300 -0.006 0.000 1.226 107 P CA -0.043 63.044 63.100 -0.021 0.000 0.765 107 P CB 0.605 32.277 31.700 -0.046 0.000 0.835 108 R N 2.630 123.131 120.500 0.002 0.000 2.686 108 R HA 0.545 4.884 4.340 -0.001 0.000 0.283 108 R C -0.626 175.675 176.300 0.003 0.000 0.978 108 R CA -0.729 55.374 56.100 0.005 0.000 0.897 108 R CB 2.471 32.782 30.300 0.019 0.000 1.192 108 R HN 0.522 nan 8.270 nan 0.000 0.457 109 Q N 1.817 121.613 119.800 -0.006 0.000 2.309 109 Q HA 0.450 4.790 4.340 -0.001 0.000 0.273 109 Q C -1.522 174.470 176.000 -0.013 0.000 1.040 109 Q CA -0.606 55.193 55.803 -0.007 0.000 0.834 109 Q CB 2.337 31.067 28.738 -0.013 0.000 1.345 109 Q HN 0.465 nan 8.270 nan 0.000 0.414 110 K N 3.445 123.837 120.400 -0.013 0.000 2.427 110 K HA 0.470 4.790 4.320 -0.001 0.000 0.252 110 K C -1.218 175.371 176.600 -0.017 0.000 0.931 110 K CA -0.873 55.403 56.287 -0.019 0.000 0.793 110 K CB 1.761 34.245 32.500 -0.026 0.000 1.211 110 K HN 0.508 nan 8.250 nan 0.000 0.426 111 I N 3.818 124.379 120.570 -0.016 0.000 2.301 111 I HA 0.167 4.337 4.170 -0.001 0.000 0.292 111 I C -0.444 175.664 176.117 -0.015 0.000 1.046 111 I CA -0.270 61.022 61.300 -0.014 0.000 1.282 111 I CB 0.608 38.603 38.000 -0.008 0.000 1.409 111 I HN 0.338 nan 8.210 nan 0.000 0.484 112 I N 6.596 127.154 120.570 -0.020 0.000 2.359 112 I HA 0.442 4.612 4.170 -0.001 0.000 0.284 112 I C 1.093 177.201 176.117 -0.014 0.000 1.018 112 I CA -0.171 61.117 61.300 -0.019 0.000 1.173 112 I CB 0.062 38.044 38.000 -0.029 0.000 1.326 112 I HN 0.814 nan 8.210 nan 0.000 0.462 113 G N 9.741 118.540 108.800 -0.003 0.000 2.634 113 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.309 113 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.309 113 G C -1.760 173.147 174.900 0.011 0.000 1.265 113 G CA 0.121 45.227 45.100 0.009 0.000 0.998 113 G HN 0.488 nan 8.290 nan 0.000 0.551 114 P HA 0.353 nan 4.420 nan 0.000 0.253 114 P C 0.094 177.396 177.300 0.002 0.000 1.459 114 P CA 0.378 63.499 63.100 0.035 0.000 0.908 114 P CB -0.188 31.565 31.700 0.089 0.000 1.470 115 L N -0.561 120.643 121.223 -0.032 0.000 2.341 115 L HA 0.516 4.855 4.340 -0.001 0.000 0.267 115 L C -0.023 176.823 176.870 -0.040 0.000 1.009 115 L CA -1.157 53.642 54.840 -0.067 0.000 0.819 115 L CB 2.380 44.365 42.059 -0.123 0.000 1.323 115 L HN -0.135 nan 8.230 nan 0.000 0.425 116 C N 2.729 122.009 119.300 -0.034 0.000 2.295 116 C HA 0.748 5.208 4.460 -0.001 0.000 0.331 116 C C -0.121 174.859 174.990 -0.017 0.000 1.280 116 C CA -0.340 58.669 59.018 -0.016 0.000 1.746 116 C CB 0.628 28.368 27.740 0.000 0.000 2.328 116 C HN 0.528 nan 8.230 nan 0.000 0.521 117 V N 7.773 127.678 119.914 -0.015 0.000 2.448 117 V HA 0.590 4.710 4.120 -0.001 0.000 0.295 117 V C -0.024 176.078 176.094 0.014 0.000 1.025 117 V CA -0.411 61.881 62.300 -0.013 0.000 0.859 117 V CB 1.373 33.176 31.823 -0.033 0.000 0.988 117 V HN 0.887 nan 8.190 nan 0.000 0.431 118 R N 3.962 124.492 120.500 0.050 0.000 2.670 118 R HA 0.835 5.175 4.340 -0.001 0.000 0.289 118 R C -1.609 174.769 176.300 0.130 0.000 0.965 118 R CA -0.859 55.298 56.100 0.095 0.000 0.899 118 R CB 2.380 32.779 30.300 0.164 0.000 1.173 118 R HN 0.514 nan 8.270 nan 0.000 0.456 119 L N 1.424 122.715 121.223 0.114 0.000 2.513 119 L HA 0.338 4.678 4.340 -0.001 0.000 0.261 119 L C -1.602 175.335 176.870 0.111 0.000 0.945 119 L CA -0.561 54.346 54.840 0.112 0.000 0.848 119 L CB 2.170 44.261 42.059 0.054 0.000 1.334 119 L HN 0.494 nan 8.230 nan 0.000 0.407 120 D N 2.893 123.376 120.400 0.138 0.000 2.339 120 D HA 0.162 4.801 4.640 -0.001 0.000 0.241 120 D C 0.581 176.925 176.300 0.074 0.000 1.183 120 D CA 0.070 54.132 54.000 0.103 0.000 0.859 120 D CB 1.275 42.155 40.800 0.133 0.000 1.067 120 D HN 0.519 nan 8.370 nan 0.000 0.484 121 Q N 2.758 122.599 119.800 0.069 0.000 2.364 121 Q HA -0.080 4.259 4.340 -0.001 0.000 0.209 121 Q C 1.429 177.465 176.000 0.060 0.000 0.977 121 Q CA 0.651 56.500 55.803 0.076 0.000 0.885 121 Q CB 0.035 28.822 28.738 0.081 0.000 0.941 121 Q HN 0.667 nan 8.270 nan 0.000 0.464 122 A N 0.185 123.036 122.820 0.052 0.000 2.168 122 A HA -0.030 4.289 4.320 -0.001 0.000 0.215 122 A C 0.935 178.535 177.584 0.027 0.000 1.152 122 A CA 0.232 52.293 52.037 0.040 0.000 0.716 122 A CB 0.024 19.053 19.000 0.047 0.000 0.794 122 A HN 0.135 nan 8.150 nan 0.000 0.465 123 I N 0.887 121.473 120.570 0.026 0.000 2.301 123 I HA 0.372 4.542 4.170 -0.001 0.000 0.292 123 I C -0.191 175.927 176.117 0.002 0.000 1.046 123 I CA 0.494 61.800 61.300 0.011 0.000 1.282 123 I CB 0.063 38.066 38.000 0.005 0.000 1.409 123 I HN 0.257 nan 8.210 nan 0.000 0.484 124 M N 4.725 124.319 119.600 -0.010 0.000 2.518 124 M HA 0.312 4.792 4.480 -0.001 0.000 0.300 124 M C 0.155 176.438 176.300 -0.029 0.000 1.175 124 M CA -0.520 54.763 55.300 -0.028 0.000 0.890 124 M CB 2.201 34.776 32.600 -0.041 0.000 1.710 124 M HN 0.471 nan 8.290 nan 0.000 0.453 125 E N 0.175 120.354 120.200 -0.036 0.000 2.476 125 E HA -0.206 4.143 4.350 -0.001 0.000 0.251 125 E C -0.950 175.638 176.600 -0.020 0.000 1.130 125 E CA 0.848 57.230 56.400 -0.031 0.000 0.736 125 E CB -1.209 28.469 29.700 -0.035 0.000 1.298 125 E HN 0.510 nan 8.360 nan 0.000 0.400 126 K N 0.293 120.684 120.400 -0.016 0.000 2.185 126 K HA 0.414 4.734 4.320 -0.001 0.000 0.240 126 K C -0.008 176.588 176.600 -0.008 0.000 0.983 126 K CA -1.030 55.251 56.287 -0.011 0.000 0.873 126 K CB 0.805 33.299 32.500 -0.010 0.000 1.118 126 K HN -0.078 nan 8.250 nan 0.000 0.441 127 N N 1.864 120.562 118.700 -0.004 0.000 2.422 127 N HA 0.255 4.995 4.740 -0.001 0.000 0.264 127 N C -0.727 174.784 175.510 0.003 0.000 1.063 127 N CA -0.067 52.983 53.050 -0.000 0.000 0.959 127 N CB 0.624 39.112 38.487 0.002 0.000 1.087 127 N HN 0.350 nan 8.380 nan 0.000 0.483 128 I N 1.796 122.366 120.570 -0.000 0.000 2.509 128 I HA 0.366 4.536 4.170 -0.001 0.000 0.293 128 I C -0.013 176.108 176.117 0.008 0.000 1.020 128 I CA -0.946 60.354 61.300 -0.000 0.000 1.088 128 I CB 1.774 39.759 38.000 -0.025 0.000 1.267 128 I HN 0.029 nan 8.210 nan 0.000 0.430 129 V N 6.996 126.933 119.914 0.039 0.000 2.604 129 V HA 0.545 4.664 4.120 -0.001 0.000 0.305 129 V C -0.600 175.543 176.094 0.081 0.000 1.043 129 V CA -0.591 61.738 62.300 0.047 0.000 0.888 129 V CB 2.232 34.085 31.823 0.050 0.000 0.995 129 V HN 0.521 nan 8.190 nan 0.000 0.429 130 L N 6.733 127.974 121.223 0.030 0.000 2.289 130 L HA 0.618 4.958 4.340 -0.001 0.000 0.285 130 L C -0.148 176.772 176.870 0.083 0.000 1.049 130 L CA -0.498 54.357 54.840 0.024 0.000 0.804 130 L CB 1.313 43.324 42.059 -0.081 0.000 1.195 130 L HN 0.570 nan 8.230 nan 0.000 0.428 131 K N 2.532 123.028 120.400 0.160 0.000 2.378 131 K HA 0.844 5.164 4.320 -0.001 0.000 0.252 131 K C -1.077 175.617 176.600 0.157 0.000 0.931 131 K CA -0.573 55.804 56.287 0.149 0.000 0.794 131 K CB 2.727 35.303 32.500 0.127 0.000 1.181 131 K HN 0.684 nan 8.250 nan 0.000 0.425 132 A N 2.334 125.258 122.820 0.172 0.000 2.515 132 A HA 0.668 4.987 4.320 -0.001 0.000 0.296 132 A C -1.462 176.264 177.584 0.238 0.000 1.094 132 A CA -0.907 51.267 52.037 0.227 0.000 0.718 132 A CB 1.219 20.373 19.000 0.257 0.000 1.307 132 A HN 0.685 nan 8.150 nan 0.000 0.408 133 N N 0.382 119.216 118.700 0.223 0.000 2.354 133 N HA 0.816 5.556 4.740 -0.001 0.000 0.287 133 N C -1.038 174.624 175.510 0.253 0.000 1.016 133 N CA -0.115 52.969 53.050 0.056 0.000 0.871 133 N CB 1.332 39.865 38.487 0.077 0.000 1.299 133 N HN 0.616 nan 8.380 nan 0.000 0.482 134 F N -1.574 118.366 119.950 -0.017 0.000 2.779 134 F HA 0.736 5.262 4.527 -0.001 0.000 0.316 134 F C -0.537 175.285 175.800 0.036 0.000 1.164 134 F CA -1.335 56.701 58.000 0.060 0.000 0.924 134 F CB 0.651 39.678 39.000 0.044 0.000 1.348 134 F HN 0.245 nan 8.300 nan 0.000 0.467 135 S N 0.953 116.800 115.700 0.245 0.000 2.537 135 S HA 0.882 5.352 4.470 -0.001 0.000 0.301 135 S C -0.803 173.861 174.600 0.107 0.000 1.092 135 S CA -0.136 58.114 58.200 0.083 0.000 1.048 135 S CB 1.527 64.784 63.200 0.094 0.000 1.053 135 S HN 1.764 nan 8.310 nan 0.000 0.501 136 V N -0.279 119.590 119.914 -0.073 0.000 3.001 136 V HA 0.752 4.871 4.120 -0.001 0.000 0.314 136 V C -0.872 175.152 176.094 -0.116 0.000 1.099 136 V CA -1.168 61.071 62.300 -0.103 0.000 0.989 136 V CB 1.358 32.949 31.823 -0.388 0.000 1.040 136 V HN 0.968 nan 8.190 nan 0.000 0.434 137 I N 3.447 123.976 120.570 -0.069 0.000 2.448 137 I HA 0.527 4.696 4.170 -0.001 0.000 0.281 137 I C -1.107 174.988 176.117 -0.037 0.000 1.027 137 I CA -0.561 60.638 61.300 -0.167 0.000 1.111 137 I CB 1.137 39.083 38.000 -0.090 0.000 1.236 137 I HN 0.732 nan 8.210 nan 0.000 0.452 138 F N 5.711 125.686 119.950 0.042 0.000 2.457 138 F HA -0.272 4.255 4.527 -0.001 0.000 0.290 138 F C 1.116 176.998 175.800 0.137 0.000 1.058 138 F CA 0.279 58.323 58.000 0.074 0.000 1.051 138 F CB -1.814 37.218 39.000 0.053 0.000 1.331 138 F HN 0.800 nan 8.300 nan 0.000 0.814 139 N N -0.152 118.774 118.700 0.378 0.000 2.678 139 N HA -0.300 4.440 4.740 -0.001 0.000 0.249 139 N C 0.397 176.210 175.510 0.505 0.000 1.119 139 N CA 1.192 54.623 53.050 0.635 0.000 0.718 139 N CB -0.298 38.426 38.487 0.396 0.000 1.060 139 N HN 0.717 nan 8.380 nan 0.000 0.552 140 R N 1.092 121.794 120.500 0.335 0.000 2.502 140 R HA 0.330 4.670 4.340 -0.001 0.000 0.298 140 R C -0.362 176.069 176.300 0.218 0.000 1.018 140 R CA -0.605 55.652 56.100 0.262 0.000 0.899 140 R CB 1.139 31.525 30.300 0.143 0.000 1.181 140 R HN 0.187 nan 8.270 nan 0.000 0.444 141 L N 3.537 124.949 121.223 0.315 0.000 2.593 141 L HA -0.099 4.240 4.340 -0.001 0.000 0.287 141 L C 0.782 177.772 176.870 0.200 0.000 1.243 141 L CA 0.696 55.688 54.840 0.254 0.000 0.890 141 L CB 0.677 42.879 42.059 0.239 0.000 1.134 141 L HN 0.830 nan 8.230 nan 0.000 0.502 142 E N 2.084 122.382 120.200 0.163 0.000 2.192 142 E HA 0.172 4.521 4.350 -0.001 0.000 0.196 142 E C -0.420 176.227 176.600 0.078 0.000 0.922 142 E CA 0.602 57.062 56.400 0.100 0.000 0.924 142 E CB 0.601 30.335 29.700 0.056 0.000 0.911 142 E HN 0.669 nan 8.360 nan 0.000 0.478 143 T N 1.150 115.791 114.554 0.144 0.000 2.928 143 T HA 0.428 4.778 4.350 -0.001 0.000 0.296 143 T C -1.301 173.614 174.700 0.359 0.000 1.000 143 T CA -0.624 61.580 62.100 0.173 0.000 0.989 143 T CB 1.350 70.270 68.868 0.086 0.000 1.005 143 T HN 0.186 nan 8.240 nan 0.000 0.442 144 L N 4.463 126.011 121.223 0.541 0.000 2.319 144 L HA 0.505 4.845 4.340 -0.001 0.000 0.280 144 L C 0.558 177.583 176.870 0.258 0.000 1.099 144 L CA 0.189 55.210 54.840 0.301 0.000 0.828 144 L CB 0.102 42.184 42.059 0.038 0.000 1.150 144 L HN 0.748 nan 8.230 nan 0.000 0.442 145 I N 4.156 124.875 120.570 0.248 0.000 2.512 145 I HA 0.145 4.315 4.170 -0.001 0.000 0.247 145 I C -0.268 175.931 176.117 0.137 0.000 1.094 145 I CA 0.481 61.895 61.300 0.191 0.000 1.427 145 I CB 0.171 38.304 38.000 0.222 0.000 1.149 145 I HN 0.506 nan 8.210 nan 0.000 0.438 146 L N -0.120 121.188 121.223 0.141 0.000 2.591 146 L HA 0.536 4.875 4.340 -0.001 0.000 0.257 146 L C -1.819 175.101 176.870 0.084 0.000 0.935 146 L CA -0.320 54.573 54.840 0.089 0.000 0.873 146 L CB 2.094 44.206 42.059 0.088 0.000 1.397 146 L HN -0.040 nan 8.230 nan 0.000 0.414 147 L N 3.876 125.113 121.223 0.023 0.000 2.385 147 L HA 0.749 5.089 4.340 -0.001 0.000 0.273 147 L C -1.123 175.702 176.870 -0.076 0.000 0.990 147 L CA -0.332 54.508 54.840 0.001 0.000 0.821 147 L CB 1.499 43.533 42.059 -0.042 0.000 1.279 147 L HN 0.733 nan 8.230 nan 0.000 0.412 148 R N 3.319 123.763 120.500 -0.093 0.000 2.807 148 R HA 0.792 5.132 4.340 -0.001 0.000 0.276 148 R C -1.110 174.938 176.300 -0.420 0.000 0.979 148 R CA -0.810 55.065 56.100 -0.375 0.000 0.928 148 R CB 2.156 32.077 30.300 -0.631 0.000 1.191 148 R HN 0.705 nan 8.270 nan 0.000 0.471 149 A N 2.665 125.124 122.820 -0.602 0.000 2.292 149 A HA 0.683 5.002 4.320 -0.001 0.000 0.319 149 A C -1.098 176.082 177.584 -0.673 0.000 1.206 149 A CA -0.302 51.483 52.037 -0.420 0.000 0.835 149 A CB 0.247 19.074 19.000 -0.288 0.000 1.164 149 A HN 0.519 nan 8.150 nan 0.000 0.505 150 F N 0.721 120.580 119.950 -0.153 0.000 2.532 150 F HA 0.512 5.038 4.527 -0.001 0.000 0.321 150 F C 1.200 176.941 175.800 -0.098 0.000 1.089 150 F CA -0.286 57.631 58.000 -0.139 0.000 0.926 150 F CB 2.228 41.157 39.000 -0.118 0.000 1.168 150 F HN 0.675 nan 8.300 nan 0.000 0.459 151 T N -2.023 112.578 114.554 0.079 0.000 2.813 151 T HA 0.152 4.501 4.350 -0.001 0.000 0.297 151 T C 0.956 175.694 174.700 0.062 0.000 1.036 151 T CA -0.503 61.624 62.100 0.045 0.000 1.044 151 T CB 0.785 69.663 68.868 0.017 0.000 0.993 151 T HN 0.744 nan 8.240 nan 0.000 0.535 152 E N 0.315 120.533 120.200 0.029 0.000 2.219 152 E HA -0.162 4.188 4.350 -0.001 0.000 0.198 152 E C 1.772 178.378 176.600 0.009 0.000 0.998 152 E CA 1.126 57.535 56.400 0.014 0.000 0.818 152 E CB 0.053 29.756 29.700 0.005 0.000 0.741 152 E HN 0.620 nan 8.360 nan 0.000 0.477 153 E N -0.885 119.326 120.200 0.017 0.000 2.478 153 E HA 0.017 4.367 4.350 -0.001 0.000 0.194 153 E C 1.257 177.870 176.600 0.022 0.000 1.045 153 E CA 0.683 57.091 56.400 0.013 0.000 0.868 153 E CB 0.879 30.586 29.700 0.013 0.000 0.885 153 E HN 0.385 nan 8.360 nan 0.000 0.505 154 G N 0.921 109.754 108.800 0.055 0.000 2.163 154 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.213 154 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.213 154 G C 0.455 175.472 174.900 0.194 0.000 0.991 154 G CA 0.020 45.178 45.100 0.097 0.000 0.653 154 G HN 0.483 nan 8.290 nan 0.000 0.518 155 A N 0.244 123.128 122.820 0.106 0.000 2.440 155 A HA 0.689 5.008 4.320 -0.001 0.000 0.251 155 A C 0.612 178.149 177.584 -0.079 0.000 1.089 155 A CA -0.045 52.008 52.037 0.028 0.000 0.779 155 A CB 0.256 19.250 19.000 -0.011 0.000 1.022 155 A HN 0.751 nan 8.150 nan 0.000 0.492 156 I N 2.858 123.272 120.570 -0.260 0.000 2.416 156 I HA 0.206 4.375 4.170 -0.001 0.000 0.288 156 I C 1.041 176.807 176.117 -0.586 0.000 1.051 156 I CA -0.056 60.813 61.300 -0.718 0.000 1.375 156 I CB 1.433 38.776 38.000 -1.095 0.000 1.407 156 I HN 0.583 nan 8.210 nan 0.000 0.516 157 V N 2.129 121.684 119.914 -0.598 0.000 3.502 157 V HA 0.643 4.762 4.120 -0.001 0.000 0.288 157 V C 0.453 176.452 176.094 -0.158 0.000 1.461 157 V CA 0.260 62.419 62.300 -0.235 0.000 1.029 157 V CB 0.193 31.933 31.823 -0.137 0.000 0.843 157 V HN 0.825 nan 8.190 nan 0.000 0.438 158 G N -0.154 108.366 108.800 -0.466 0.000 2.523 158 G HA2 0.612 4.572 3.960 -0.001 0.000 0.291 158 G HA3 0.612 4.572 3.960 -0.001 0.000 0.291 158 G C -1.962 172.741 174.900 -0.329 0.000 1.450 158 G CA -0.021 44.969 45.100 -0.183 0.000 0.790 158 G HN 0.442 nan 8.290 nan 0.000 0.496 159 E N -0.607 119.540 120.200 -0.087 0.000 2.380 159 E HA 0.509 4.859 4.350 -0.001 0.000 0.281 159 E C -1.707 174.876 176.600 -0.028 0.000 0.999 159 E CA -0.780 55.567 56.400 -0.089 0.000 0.800 159 E CB 2.180 31.907 29.700 0.044 0.000 1.228 159 E HN 0.474 nan 8.360 nan 0.000 0.436 160 I N 2.844 123.381 120.570 -0.055 0.000 2.465 160 I HA 0.431 4.600 4.170 -0.001 0.000 0.291 160 I C -0.661 175.434 176.117 -0.037 0.000 1.014 160 I CA -0.654 60.614 61.300 -0.053 0.000 1.093 160 I CB 1.914 39.857 38.000 -0.095 0.000 1.267 160 I HN 0.565 nan 8.210 nan 0.000 0.431 161 S N 5.185 120.868 115.700 -0.028 0.000 2.546 161 S HA 0.673 5.142 4.470 -0.001 0.000 0.274 161 S C -3.025 171.554 174.600 -0.034 0.000 1.121 161 S CA -1.652 56.541 58.200 -0.012 0.000 0.887 161 S CB 2.080 65.300 63.200 0.033 0.000 1.094 161 S HN 0.180 nan 8.310 nan 0.000 0.474 162 P HA 0.229 nan 4.420 nan 0.000 0.269 162 P C -0.604 176.710 177.300 0.023 0.000 1.215 162 P CA -0.412 62.684 63.100 -0.008 0.000 0.780 162 P CB 0.298 32.047 31.700 0.083 0.000 0.898 163 L N 4.659 125.900 121.223 0.030 0.000 2.426 163 L HA 0.102 4.441 4.340 -0.001 0.000 0.271 163 L C -1.110 175.783 176.870 0.039 0.000 1.169 163 L CA -1.380 53.477 54.840 0.029 0.000 0.836 163 L CB 0.330 42.405 42.059 0.026 0.000 1.112 163 L HN 0.363 nan 8.230 nan 0.000 0.465 164 P HA -0.224 nan 4.420 nan 0.000 0.216 164 P C 1.655 178.974 177.300 0.031 0.000 1.150 164 P CA 1.187 64.306 63.100 0.031 0.000 0.843 164 P CB 0.172 31.886 31.700 0.023 0.000 0.787 165 S N -0.554 115.163 115.700 0.028 0.000 2.461 165 S HA -0.183 4.287 4.470 -0.001 0.000 0.246 165 S C 0.991 175.612 174.600 0.035 0.000 1.007 165 S CA 0.520 58.737 58.200 0.027 0.000 0.976 165 S CB -1.409 61.806 63.200 0.025 0.000 0.763 165 S HN 0.079 nan 8.310 nan 0.000 0.508 166 L N -0.258 120.994 121.223 0.048 0.000 3.854 166 L HA -0.159 4.180 4.340 -0.001 0.000 0.460 166 L C -1.756 175.150 176.870 0.060 0.000 1.228 166 L CA -0.125 54.753 54.840 0.064 0.000 0.760 166 L CB -1.591 40.499 42.059 0.052 0.000 1.597 166 L HN 0.334 nan 8.230 nan 0.000 0.852 167 P HA -0.037 nan 4.420 nan 0.000 0.223 167 P C 1.063 178.395 177.300 0.054 0.000 1.144 167 P CA 1.506 64.638 63.100 0.053 0.000 0.783 167 P CB 0.180 31.913 31.700 0.054 0.000 0.771 168 G N 0.098 108.945 108.800 0.078 0.000 2.692 168 G HA2 0.024 3.984 3.960 -0.001 0.000 0.686 168 G HA3 0.024 3.984 3.960 -0.001 0.000 0.686 168 G C -0.923 174.026 174.900 0.083 0.000 1.243 168 G CA -0.457 44.654 45.100 0.018 0.000 0.782 168 G HN 0.578 nan 8.290 nan 0.000 0.625 169 H N -1.841 117.249 119.070 0.034 0.000 2.981 169 H HA 0.841 5.397 4.556 -0.001 0.000 0.327 169 H C -0.096 175.261 175.328 0.048 0.000 1.342 169 H CA -0.158 55.910 56.048 0.034 0.000 1.123 169 H CB 1.436 31.212 29.762 0.024 0.000 1.851 169 H HN 1.433 nan 8.280 nan 0.000 0.531 170 T N -2.391 112.288 114.554 0.207 0.000 2.910 170 T HA 0.184 4.533 4.350 -0.001 0.000 0.287 170 T C 0.933 175.771 174.700 0.229 0.000 1.050 170 T CA -0.382 61.821 62.100 0.172 0.000 1.011 170 T CB 1.675 70.630 68.868 0.145 0.000 1.195 170 T HN 0.689 nan 8.240 nan 0.000 0.540 171 Y N 1.018 121.383 120.300 0.108 0.000 2.069 171 Y HA -0.211 4.339 4.550 -0.000 0.000 0.278 171 Y C 2.444 178.394 175.900 0.085 0.000 1.175 171 Y CA 2.381 60.538 58.100 0.094 0.000 1.134 171 Y CB -0.349 38.162 38.460 0.085 0.000 0.965 171 Y HN 0.695 nan 8.280 nan 0.000 0.498 172 E N 0.471 120.778 120.200 0.179 0.000 2.085 172 E HA -0.217 4.133 4.350 -0.001 0.000 0.194 172 E C 1.863 178.439 176.600 -0.041 0.000 0.994 172 E CA 1.556 57.987 56.400 0.051 0.000 0.801 172 E CB -0.431 29.369 29.700 0.166 0.000 0.743 172 E HN 0.649 nan 8.360 nan 0.000 0.453 173 D N 0.022 120.430 120.400 0.013 0.000 2.117 173 D HA -0.115 4.524 4.640 -0.001 0.000 0.197 173 D C 2.142 178.402 176.300 -0.068 0.000 0.987 173 D CA 0.734 54.735 54.000 0.002 0.000 0.829 173 D CB -0.183 40.654 40.800 0.060 0.000 0.961 173 D HN 0.040 nan 8.370 nan 0.000 0.460 174 V N 1.293 121.141 119.914 -0.110 0.000 2.261 174 V HA -0.240 3.880 4.120 -0.001 0.000 0.246 174 V C 2.518 178.513 176.094 -0.164 0.000 1.047 174 V CA 1.693 63.891 62.300 -0.170 0.000 1.015 174 V CB -0.501 31.208 31.823 -0.191 0.000 0.642 174 V HN 0.186 nan 8.190 nan 0.000 0.446 175 K N 0.344 120.598 120.400 -0.243 0.000 2.044 175 K HA -0.278 4.042 4.320 -0.001 0.000 0.210 175 K C 2.015 178.671 176.600 0.092 0.000 1.049 175 K CA 2.173 58.420 56.287 -0.066 0.000 0.927 175 K CB -0.262 32.100 32.500 -0.230 0.000 0.713 175 K HN 0.444 nan 8.250 nan 0.000 0.443 176 N N 0.698 119.403 118.700 0.010 0.000 2.069 176 N HA -0.165 4.575 4.740 -0.001 0.000 0.191 176 N C 1.709 177.222 175.510 0.005 0.000 1.031 176 N CA 1.614 54.685 53.050 0.035 0.000 0.852 176 N CB -0.534 37.959 38.487 0.010 0.000 1.018 176 N HN 0.370 nan 8.380 nan 0.000 0.423 177 A N 0.544 123.336 122.820 -0.047 0.000 1.930 177 A HA -0.032 4.288 4.320 -0.001 0.000 0.217 177 A C 2.498 180.008 177.584 -0.122 0.000 1.175 177 A CA 1.052 53.041 52.037 -0.078 0.000 0.627 177 A CB -0.659 18.280 19.000 -0.101 0.000 0.815 177 A HN 0.109 nan 8.150 nan 0.000 0.443 178 V N -0.064 119.749 119.914 -0.168 0.000 2.407 178 V HA -0.170 3.950 4.120 -0.001 0.000 0.248 178 V C 2.793 178.603 176.094 -0.474 0.000 1.055 178 V CA 1.875 63.960 62.300 -0.358 0.000 1.049 178 V CB -1.327 30.216 31.823 -0.467 0.000 0.662 178 V HN 0.608 nan 8.190 nan 0.000 0.455 179 G N -0.288 108.385 108.800 -0.211 0.000 2.418 179 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.217 179 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.217 179 G C 1.696 176.580 174.900 -0.027 0.000 1.158 179 G CA 1.210 46.328 45.100 0.029 0.000 0.771 179 G HN 0.366 nan 8.290 nan 0.000 0.545 180 V N 0.732 120.624 119.914 -0.036 0.000 2.287 180 V HA -0.161 3.959 4.120 -0.001 0.000 0.248 180 V C 2.701 178.757 176.094 -0.062 0.000 1.053 180 V CA 1.810 64.087 62.300 -0.039 0.000 1.027 180 V CB -0.467 31.333 31.823 -0.039 0.000 0.646 180 V HN 0.378 nan 8.190 nan 0.000 0.447 181 L N -0.070 121.090 121.223 -0.107 0.000 2.017 181 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 181 L C 2.175 178.980 176.870 -0.108 0.000 1.073 181 L CA 1.880 56.656 54.840 -0.107 0.000 0.745 181 L CB -0.592 41.380 42.059 -0.145 0.000 0.894 181 L HN 0.223 nan 8.230 nan 0.000 0.432 182 I N -0.302 120.163 120.570 -0.175 0.000 2.208 182 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 182 I C 2.480 178.579 176.117 -0.030 0.000 1.097 182 I CA 1.356 62.571 61.300 -0.142 0.000 1.363 182 I CB -1.124 36.731 38.000 -0.242 0.000 1.051 182 I HN 0.468 nan 8.210 nan 0.000 0.413 183 G N 0.517 109.314 108.800 -0.004 0.000 2.459 183 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.217 183 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.217 183 G C 1.708 176.660 174.900 0.086 0.000 1.183 183 G CA 0.908 46.038 45.100 0.050 0.000 0.776 183 G HN 0.502 nan 8.290 nan 0.000 0.552 184 G N 0.554 109.386 108.800 0.052 0.000 2.422 184 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.218 184 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.218 184 G C 1.827 176.817 174.900 0.150 0.000 1.146 184 G CA 0.717 45.878 45.100 0.101 0.000 0.769 184 G HN 0.427 nan 8.290 nan 0.000 0.547 185 L N -0.095 121.171 121.223 0.073 0.000 2.056 185 L HA -0.017 4.322 4.340 -0.001 0.000 0.207 185 L C 2.884 179.793 176.870 0.065 0.000 1.078 185 L CA 1.181 56.051 54.840 0.050 0.000 0.749 185 L CB -0.301 41.755 42.059 -0.004 0.000 0.901 185 L HN 0.276 nan 8.230 nan 0.000 0.433 186 E N -0.788 119.461 120.200 0.082 0.000 2.152 186 E HA -0.248 4.101 4.350 -0.001 0.000 0.192 186 E C 1.891 178.564 176.600 0.121 0.000 0.983 186 E CA 0.895 57.344 56.400 0.081 0.000 0.818 186 E CB -0.205 29.544 29.700 0.083 0.000 0.758 186 E HN 0.575 nan 8.360 nan 0.000 0.467 187 W N 2.125 123.424 121.300 -0.003 0.000 2.342 187 W HA -0.151 4.509 4.660 -0.001 0.000 0.297 187 W C 0.729 177.248 176.519 -0.001 0.000 1.213 187 W CA 0.972 58.317 57.345 0.000 0.000 1.251 187 W CB -0.009 29.450 29.460 -0.000 0.000 1.136 187 W HN 0.004 nan 8.180 nan 0.000 0.526 188 N N 0.183 118.860 118.700 -0.039 0.000 2.313 188 N HA 0.090 4.830 4.740 -0.001 0.000 0.207 188 N C 1.339 176.778 175.510 -0.120 0.000 1.141 188 N CA 1.221 54.183 53.050 -0.146 0.000 0.830 188 N CB -0.120 38.361 38.487 -0.010 0.000 1.008 188 N HN 0.294 nan 8.380 nan 0.000 0.481 189 G N 0.565 109.303 108.800 -0.103 0.000 2.159 189 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.256 189 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.256 189 G C 0.066 174.942 174.900 -0.039 0.000 0.977 189 G CA -0.326 44.726 45.100 -0.079 0.000 0.652 189 G HN 0.322 nan 8.290 nan 0.000 0.531 190 N N 0.768 119.455 118.700 -0.022 0.000 2.508 190 N HA 0.333 5.073 4.740 -0.001 0.000 0.264 190 N C -0.114 175.393 175.510 -0.005 0.000 1.216 190 N CA 0.597 53.639 53.050 -0.013 0.000 0.943 190 N CB 0.759 39.241 38.487 -0.010 0.000 1.113 190 N HN 0.135 nan 8.380 nan 0.000 0.447 191 T N 1.337 115.888 114.554 -0.004 0.000 2.733 191 T HA 0.312 4.662 4.350 -0.001 0.000 0.294 191 T C 0.167 174.867 174.700 0.001 0.000 0.956 191 T CA -0.517 61.585 62.100 0.003 0.000 0.987 191 T CB 0.695 69.565 68.868 0.003 0.000 0.920 191 T HN 0.075 nan 8.240 nan 0.000 0.470 192 V N 5.703 125.619 119.914 0.003 0.000 2.435 192 V HA 0.581 4.701 4.120 -0.001 0.000 0.290 192 V C 0.333 176.428 176.094 0.001 0.000 1.030 192 V CA -1.028 61.266 62.300 -0.010 0.000 0.881 192 V CB 1.341 33.144 31.823 -0.033 0.000 0.983 192 V HN 0.843 nan 8.190 nan 0.000 0.445 193 R N 3.220 123.720 120.500 0.000 0.000 2.832 193 R HA 0.917 5.256 4.340 -0.001 0.000 0.271 193 R C -1.756 174.544 176.300 0.000 0.000 0.996 193 R CA -0.774 55.334 56.100 0.013 0.000 0.977 193 R CB 2.069 32.381 30.300 0.020 0.000 1.168 193 R HN 0.357 nan 8.270 nan 0.000 0.482 194 V N 1.718 121.644 119.914 0.020 0.000 2.604 194 V HA 0.260 4.380 4.120 -0.001 0.000 0.305 194 V C 0.067 176.192 176.094 0.050 0.000 1.043 194 V CA -0.688 61.619 62.300 0.012 0.000 0.888 194 V CB 2.063 33.890 31.823 0.007 0.000 0.995 194 V HN 1.048 nan 8.190 nan 0.000 0.429 195 S N 3.014 118.747 115.700 0.055 0.000 2.566 195 S HA 0.055 4.525 4.470 -0.001 0.000 0.280 195 S C 0.994 175.654 174.600 0.099 0.000 1.343 195 S CA 0.261 58.504 58.200 0.072 0.000 1.036 195 S CB 0.421 63.673 63.200 0.087 0.000 0.866 195 S HN 0.777 nan 8.310 nan 0.000 0.526 196 E N 2.021 122.272 120.200 0.084 0.000 2.070 196 E HA -0.234 4.116 4.350 -0.001 0.000 0.197 196 E C 1.802 178.482 176.600 0.133 0.000 1.004 196 E CA 1.646 58.096 56.400 0.085 0.000 0.805 196 E CB -0.272 29.464 29.700 0.059 0.000 0.744 196 E HN 0.673 nan 8.360 nan 0.000 0.451 197 N N 0.732 119.556 118.700 0.206 0.000 2.069 197 N HA -0.160 4.580 4.740 -0.001 0.000 0.191 197 N C 1.897 177.708 175.510 0.501 0.000 1.031 197 N CA 1.048 54.347 53.050 0.415 0.000 0.852 197 N CB -0.273 38.449 38.487 0.393 0.000 1.018 197 N HN 0.181 nan 8.380 nan 0.000 0.423 198 I N 0.931 121.700 120.570 0.330 0.000 2.252 198 I HA -0.259 3.911 4.170 -0.001 0.000 0.245 198 I C 2.498 178.745 176.117 0.217 0.000 1.102 198 I CA 0.943 62.369 61.300 0.210 0.000 1.385 198 I CB -0.169 37.895 38.000 0.105 0.000 1.064 198 I HN 0.170 nan 8.210 nan 0.000 0.414 199 Q N 0.501 120.417 119.800 0.193 0.000 2.084 199 Q HA -0.254 4.085 4.340 -0.001 0.000 0.202 199 Q C 2.372 178.418 176.000 0.077 0.000 0.978 199 Q CA 1.679 57.591 55.803 0.182 0.000 0.844 199 Q CB -0.040 28.774 28.738 0.127 0.000 0.898 199 Q HN 0.309 nan 8.270 nan 0.000 0.426 200 R N -1.284 119.202 120.500 -0.024 0.000 2.090 200 R HA -0.085 4.255 4.340 -0.001 0.000 0.228 200 R C 0.953 177.014 176.300 -0.397 0.000 1.110 200 R CA 1.372 57.283 56.100 -0.314 0.000 0.973 200 R CB 0.150 30.102 30.300 -0.580 0.000 0.869 200 R HN 0.247 nan 8.270 nan 0.000 0.440 201 F N -2.033 118.037 119.950 0.200 0.000 2.740 201 F HA 0.399 4.926 4.527 -0.000 0.000 0.304 201 F C 1.476 177.380 175.800 0.174 0.000 1.098 201 F CA 0.218 58.345 58.000 0.211 0.000 1.258 201 F CB 0.795 39.961 39.000 0.278 0.000 1.061 201 F HN 0.047 nan 8.300 nan 0.000 0.598 202 A N -1.777 121.163 122.820 0.201 0.000 2.456 202 A HA 0.228 4.548 4.320 -0.001 0.000 0.237 202 A C 0.091 177.774 177.584 0.165 0.000 1.217 202 A CA -0.244 51.797 52.037 0.007 0.000 0.962 202 A CB 0.192 19.051 19.000 -0.236 0.000 1.079 202 A HN 0.414 nan 8.150 nan 0.000 0.536 203 W N 0.000 121.278 121.300 -0.037 0.000 2.388 203 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 203 W CA 0.000 57.325 57.345 -0.034 0.000 1.226 203 W CB 0.000 29.444 29.460 -0.027 0.000 1.126 203 W HN 0.000 nan 8.180 nan 0.000 0.535