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 3c71_1_A DATA FIRST_RESID 40 DATA SEQUENCE SDAPNFVLED TNGKRIELSD LKGKGVFLNF WGTWCPHCKK EFPYMANQYK DATA SEQUENCE HFKSQGVEIV AVNVGESKIA VHNFMKSYGV NFPVVLDTDR QVLDAYDVSP DATA SEQUENCE LPTTFLINPE GKVVKVVTGT MTESMIHDYM NLIKPGETSG 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 40 S HA 0.000 nan 4.470 nan 0.000 0.327 40 S C 0.000 174.602 174.600 0.003 0.000 1.055 40 S CA 0.000 58.204 58.200 0.006 0.000 1.107 40 S CB 0.000 63.204 63.200 0.007 0.000 0.593 41 D N 2.655 123.045 120.400 -0.017 0.000 2.350 41 D HA 0.527 5.210 4.640 0.072 0.000 0.249 41 D C 0.085 176.354 176.300 -0.052 0.000 1.119 41 D CA 0.286 54.274 54.000 -0.020 0.000 0.886 41 D CB 1.377 42.163 40.800 -0.022 0.000 1.195 41 D HN 0.435 nan 8.370 nan 0.000 0.437 42 A N 4.014 126.824 122.820 -0.016 0.000 2.491 42 A HA 0.341 4.705 4.320 0.072 0.000 0.261 42 A C -2.048 175.498 177.584 -0.064 0.000 1.101 42 A CA -0.958 51.066 52.037 -0.022 0.000 0.772 42 A CB -0.243 18.849 19.000 0.153 0.000 1.043 42 A HN 0.311 nan 8.150 nan 0.000 0.501 43 P HA -0.000 nan 4.420 nan 0.000 0.265 43 P C -0.008 177.372 177.300 0.134 0.000 1.193 43 P CA 0.036 63.058 63.100 -0.130 0.000 0.765 43 P CB 0.367 31.868 31.700 -0.333 0.000 0.823 44 N N 2.299 121.047 118.700 0.081 0.000 2.503 44 N HA 0.368 5.151 4.740 0.072 0.000 0.267 44 N C -0.854 174.766 175.510 0.183 0.000 1.214 44 N CA -0.298 52.781 53.050 0.048 0.000 0.959 44 N CB 0.295 38.774 38.487 -0.014 0.000 1.142 44 N HN 0.280 nan 8.380 nan 0.000 0.455 45 F N -0.403 119.596 119.950 0.082 0.000 2.686 45 F HA 0.604 5.162 4.527 0.051 0.000 0.311 45 F C -1.818 174.010 175.800 0.047 0.000 1.128 45 F CA -1.001 57.044 58.000 0.074 0.000 0.946 45 F CB 0.799 39.866 39.000 0.111 0.000 1.336 45 F HN 0.005 nan 8.300 nan 0.000 0.457 46 V N 3.044 123.147 119.914 0.315 0.000 2.482 46 V HA 0.665 4.828 4.120 0.072 0.000 0.295 46 V C -0.635 175.619 176.094 0.267 0.000 1.026 46 V CA -0.521 61.895 62.300 0.194 0.000 0.856 46 V CB 1.379 33.256 31.823 0.091 0.000 1.001 46 V HN 0.800 nan 8.190 nan 0.000 0.424 47 L N 2.846 124.232 121.223 0.272 0.000 2.376 47 L HA 0.631 5.014 4.340 0.072 0.000 0.258 47 L C -0.208 176.740 176.870 0.129 0.000 1.013 47 L CA -0.808 54.143 54.840 0.185 0.000 0.822 47 L CB 2.858 45.023 42.059 0.177 0.000 1.388 47 L HN 0.519 nan 8.230 nan 0.000 0.413 48 E N 0.979 121.234 120.200 0.091 0.000 2.283 48 E HA 0.152 4.545 4.350 0.072 0.000 0.278 48 E C -1.160 175.490 176.600 0.084 0.000 1.027 48 E CA -0.630 55.815 56.400 0.076 0.000 0.843 48 E CB 1.294 31.029 29.700 0.058 0.000 1.062 48 E HN 0.489 nan 8.360 nan 0.000 0.401 49 D N 0.641 121.092 120.400 0.085 0.000 2.414 49 D HA -0.056 4.627 4.640 0.072 0.000 0.251 49 D C 0.972 177.324 176.300 0.087 0.000 1.252 49 D CA -0.336 53.721 54.000 0.094 0.000 0.999 49 D CB 0.302 41.158 40.800 0.093 0.000 1.093 49 D HN 0.387 nan 8.370 nan 0.000 0.515 50 T N -3.037 111.578 114.554 0.100 0.000 3.163 50 T HA -0.031 4.362 4.350 0.072 0.000 0.260 50 T C 0.675 175.426 174.700 0.085 0.000 1.156 50 T CA 0.211 62.373 62.100 0.103 0.000 1.072 50 T CB -0.409 68.541 68.868 0.136 0.000 0.937 50 T HN 0.330 nan 8.240 nan 0.000 0.528 51 N N 0.883 119.627 118.700 0.073 0.000 2.236 51 N HA 0.250 5.033 4.740 0.072 0.000 0.196 51 N C 1.506 177.045 175.510 0.049 0.000 1.114 51 N CA 0.672 53.757 53.050 0.059 0.000 0.859 51 N CB 0.667 39.187 38.487 0.056 0.000 0.982 51 N HN 0.647 nan 8.380 nan 0.000 0.493 52 G N 1.040 109.871 108.800 0.052 0.000 2.175 52 G HA2 -0.290 3.713 3.960 0.072 0.000 0.244 52 G HA3 -0.290 3.713 3.960 0.072 0.000 0.244 52 G C 0.151 175.078 174.900 0.044 0.000 0.982 52 G CA -0.056 45.071 45.100 0.044 0.000 0.641 52 G HN 0.359 nan 8.290 nan 0.000 0.527 53 K N 1.035 121.465 120.400 0.049 0.000 2.322 53 K HA 0.352 4.715 4.320 0.072 0.000 0.283 53 K C 1.081 177.712 176.600 0.051 0.000 1.042 53 K CA -0.740 55.575 56.287 0.046 0.000 0.958 53 K CB 0.335 32.863 32.500 0.047 0.000 0.984 53 K HN 0.368 nan 8.250 nan 0.000 0.473 54 R N 5.542 126.068 120.500 0.044 0.000 2.484 54 R HA 0.047 4.430 4.340 0.072 0.000 0.293 54 R C -0.814 175.512 176.300 0.043 0.000 1.023 54 R CA 0.264 56.391 56.100 0.046 0.000 1.037 54 R CB 0.174 30.495 30.300 0.035 0.000 0.951 54 R HN 0.558 nan 8.270 nan 0.000 0.418 55 I N 4.219 124.822 120.570 0.054 0.000 2.410 55 I HA 0.187 4.400 4.170 0.072 0.000 0.286 55 I C -0.367 175.739 176.117 -0.018 0.000 1.009 55 I CA -0.624 60.696 61.300 0.033 0.000 1.111 55 I CB 1.843 39.884 38.000 0.068 0.000 1.262 55 I HN 0.704 nan 8.210 nan 0.000 0.443 56 E N 5.169 125.322 120.200 -0.079 0.000 2.166 56 E HA 0.188 4.581 4.350 0.072 0.000 0.275 56 E C 0.409 176.841 176.600 -0.280 0.000 0.941 56 E CA -0.653 55.644 56.400 -0.172 0.000 0.784 56 E CB 1.855 31.499 29.700 -0.093 0.000 1.115 56 E HN 0.556 nan 8.360 nan 0.000 0.399 57 L N 4.158 125.049 121.223 -0.554 0.000 2.012 57 L HA -0.212 4.171 4.340 0.072 0.000 0.210 57 L C 2.107 178.843 176.870 -0.223 0.000 1.073 57 L CA 2.701 57.243 54.840 -0.498 0.000 0.748 57 L CB -0.629 40.998 42.059 -0.720 0.000 0.891 57 L HN 0.746 nan 8.230 nan 0.000 0.431 58 S N -2.090 113.507 115.700 -0.172 0.000 2.474 58 S HA -0.143 4.370 4.470 0.072 0.000 0.235 58 S C 1.553 176.114 174.600 -0.065 0.000 0.997 58 S CA 0.962 59.108 58.200 -0.090 0.000 0.949 58 S CB -0.697 62.463 63.200 -0.066 0.000 0.766 58 S HN 0.486 nan 8.310 nan 0.000 0.517 59 D N 1.432 121.788 120.400 -0.073 0.000 2.371 59 D HA 0.119 4.803 4.640 0.072 0.000 0.221 59 D C 1.183 177.464 176.300 -0.030 0.000 0.986 59 D CA 0.535 54.509 54.000 -0.043 0.000 0.899 59 D CB -0.108 40.669 40.800 -0.039 0.000 0.902 59 D HN 0.465 nan 8.370 nan 0.000 0.530 60 L N 0.537 121.736 121.223 -0.040 0.000 2.667 60 L HA 0.117 4.500 4.340 0.072 0.000 0.232 60 L C 0.768 177.634 176.870 -0.008 0.000 1.138 60 L CA -0.351 54.479 54.840 -0.017 0.000 0.921 60 L CB -0.106 41.942 42.059 -0.018 0.000 1.180 60 L HN -0.083 nan 8.230 nan 0.000 0.487 61 K N 0.493 120.885 120.400 -0.014 0.000 2.559 61 K HA 0.130 4.493 4.320 0.072 0.000 0.279 61 K C 1.110 177.713 176.600 0.004 0.000 0.967 61 K CA 0.708 56.992 56.287 -0.005 0.000 1.000 61 K CB 0.143 32.638 32.500 -0.009 0.000 0.890 61 K HN 0.128 nan 8.250 nan 0.000 0.501 62 G N 1.250 110.055 108.800 0.009 0.000 2.253 62 G HA2 -0.283 3.720 3.960 0.072 0.000 0.251 62 G HA3 -0.283 3.720 3.960 0.072 0.000 0.251 62 G C -0.277 174.635 174.900 0.019 0.000 0.998 62 G CA 0.472 45.579 45.100 0.012 0.000 0.621 62 G HN 0.622 nan 8.290 nan 0.000 0.524 63 K N 0.491 120.905 120.400 0.023 0.000 2.208 63 K HA 0.579 4.942 4.320 0.072 0.000 0.247 63 K C 0.602 177.227 176.600 0.041 0.000 0.953 63 K CA -0.311 55.997 56.287 0.035 0.000 0.837 63 K CB 1.788 34.313 32.500 0.042 0.000 1.131 63 K HN 0.271 nan 8.250 nan 0.000 0.431 64 G N 0.521 109.351 108.800 0.051 0.000 2.432 64 G HA2 0.366 4.369 3.960 0.072 0.000 0.257 64 G HA3 0.366 4.369 3.960 0.072 0.000 0.257 64 G C -0.655 174.288 174.900 0.072 0.000 1.238 64 G CA -0.375 44.759 45.100 0.056 0.000 0.838 64 G HN 0.249 nan 8.290 nan 0.000 0.547 65 V N 2.499 122.457 119.914 0.074 0.000 2.444 65 V HA 0.309 4.472 4.120 0.072 0.000 0.294 65 V C -0.855 175.304 176.094 0.109 0.000 1.022 65 V CA -0.742 61.611 62.300 0.089 0.000 0.850 65 V CB 1.552 33.413 31.823 0.062 0.000 0.992 65 V HN 0.662 nan 8.190 nan 0.000 0.426 66 F N 6.424 126.345 119.950 -0.047 0.000 2.377 66 F HA 0.571 5.137 4.527 0.066 0.000 0.360 66 F C -0.331 175.416 175.800 -0.088 0.000 1.147 66 F CA -0.583 57.369 58.000 -0.080 0.000 1.170 66 F CB 0.822 39.729 39.000 -0.155 0.000 1.339 66 F HN 0.424 nan 8.300 nan 0.000 0.552 67 L N 7.431 128.590 121.223 -0.106 0.000 2.257 67 L HA 0.391 4.774 4.340 0.072 0.000 0.290 67 L C -0.854 175.948 176.870 -0.113 0.000 1.044 67 L CA -0.020 54.773 54.840 -0.078 0.000 0.810 67 L CB 0.522 42.571 42.059 -0.017 0.000 1.193 67 L HN 0.613 nan 8.230 nan 0.000 0.425 68 N N 5.207 123.830 118.700 -0.128 0.000 2.461 68 N HA 0.264 5.047 4.740 0.072 0.000 0.284 68 N C -1.641 173.911 175.510 0.070 0.000 1.049 68 N CA -0.378 52.681 53.050 0.015 0.000 0.889 68 N CB 0.840 39.369 38.487 0.070 0.000 1.365 68 N HN 0.327 nan 8.380 nan 0.000 0.499 69 F N 4.158 124.220 119.950 0.187 0.000 2.404 69 F HA 0.502 5.079 4.527 0.085 0.000 0.345 69 F C 0.453 176.365 175.800 0.187 0.000 1.110 69 F CA -0.275 57.808 58.000 0.137 0.000 1.130 69 F CB 0.660 39.684 39.000 0.040 0.000 1.129 69 F HN 0.326 nan 8.300 nan 0.000 0.500 70 W N 1.985 123.284 121.300 -0.002 0.000 3.074 70 W HA 0.794 5.481 4.660 0.046 0.000 0.332 70 W C -1.294 174.940 176.519 -0.474 0.000 1.253 70 W CA -1.878 55.336 57.345 -0.218 0.000 1.180 70 W CB 1.322 30.682 29.460 -0.166 0.000 1.445 70 W HN 0.762 nan 8.180 nan 0.000 0.573 71 G N -0.029 108.293 108.800 -0.796 0.000 2.563 71 G HA2 0.441 4.444 3.960 0.072 0.000 0.302 71 G HA3 0.441 4.444 3.960 0.072 0.000 0.302 71 G C 0.504 174.753 174.900 -1.086 0.000 1.301 71 G CA -0.077 44.176 45.100 -1.411 0.000 0.965 71 G HN 0.751 nan 8.290 nan 0.000 0.480 72 T N -2.562 111.498 114.554 -0.824 0.000 2.929 72 T HA -0.160 4.233 4.350 0.072 0.000 0.271 72 T C 1.715 176.389 174.700 -0.044 0.000 1.085 72 T CA 1.915 63.747 62.100 -0.445 0.000 1.125 72 T CB -0.326 68.544 68.868 0.004 0.000 0.874 72 T HN 0.795 nan 8.240 nan 0.000 0.494 73 W N 0.565 121.844 121.300 -0.036 0.000 3.077 73 W HA 0.523 5.227 4.660 0.075 0.000 0.266 73 W C 0.016 176.547 176.519 0.020 0.000 1.300 73 W CA -1.647 55.712 57.345 0.023 0.000 1.586 73 W CB -0.810 28.645 29.460 -0.008 0.000 1.103 73 W HN 0.030 nan 8.180 nan 0.000 0.652 74 C N 4.212 123.281 119.300 -0.385 0.000 2.627 74 C HA 0.096 4.600 4.460 0.072 0.000 0.404 74 C C -0.280 174.691 174.990 -0.033 0.000 1.340 74 C CA -0.770 58.103 59.018 -0.242 0.000 1.758 74 C CB 0.504 28.008 27.740 -0.394 0.000 2.501 74 C HN 0.163 nan 8.230 nan 0.000 0.588 75 P HA -0.150 nan 4.420 nan 0.000 0.216 75 P C 1.291 178.681 177.300 0.149 0.000 1.150 75 P CA 1.585 64.753 63.100 0.113 0.000 0.837 75 P CB -0.101 31.692 31.700 0.154 0.000 0.786 76 H N -1.561 117.511 119.070 0.002 0.000 2.321 76 H HA -0.120 4.479 4.556 0.071 0.000 0.300 76 H C 1.906 177.231 175.328 -0.004 0.000 1.087 76 H CA 1.178 57.236 56.048 0.017 0.000 1.319 76 H CB -0.489 29.300 29.762 0.045 0.000 1.379 76 H HN 0.178 nan 8.280 nan 0.000 0.501 77 C N 0.979 120.329 119.300 0.084 0.000 2.425 77 C HA -0.090 4.413 4.460 0.072 0.000 0.277 77 C C 2.510 177.409 174.990 -0.152 0.000 1.280 77 C CA 0.678 59.657 59.018 -0.065 0.000 1.744 77 C CB -0.601 26.919 27.740 -0.368 0.000 1.989 77 C HN 0.528 nan 8.230 nan 0.000 0.491 78 K N 0.963 121.244 120.400 -0.199 0.000 2.147 78 K HA -0.183 4.180 4.320 0.072 0.000 0.205 78 K C 2.138 178.542 176.600 -0.325 0.000 1.049 78 K CA 1.248 57.205 56.287 -0.550 0.000 0.936 78 K CB -0.138 32.178 32.500 -0.306 0.000 0.722 78 K HN 0.502 nan 8.250 nan 0.000 0.446 79 K N 1.203 121.504 120.400 -0.165 0.000 2.067 79 K HA -0.093 4.271 4.320 0.072 0.000 0.203 79 K C 1.626 177.932 176.600 -0.490 0.000 1.048 79 K CA 1.172 57.316 56.287 -0.238 0.000 0.954 79 K CB 0.272 32.691 32.500 -0.135 0.000 0.737 79 K HN 0.080 nan 8.250 nan 0.000 0.444 80 E N -0.572 119.495 120.200 -0.222 0.000 2.230 80 E HA -0.063 4.330 4.350 0.072 0.000 0.192 80 E C 1.636 178.250 176.600 0.024 0.000 0.987 80 E CA 0.306 56.623 56.400 -0.139 0.000 0.841 80 E CB 0.071 29.846 29.700 0.126 0.000 0.783 80 E HN 0.153 nan 8.360 nan 0.000 0.481 81 F N 1.000 120.864 119.950 -0.143 0.000 2.134 81 F HA -0.081 4.484 4.527 0.063 0.000 0.299 81 F C -0.754 175.079 175.800 0.055 0.000 1.097 81 F CA 0.596 58.593 58.000 -0.004 0.000 1.264 81 F CB -1.515 37.498 39.000 0.021 0.000 1.001 81 F HN 0.059 nan 8.300 nan 0.000 0.479 82 P HA -0.192 nan 4.420 nan 0.000 0.216 82 P C 1.394 178.805 177.300 0.185 0.000 1.150 82 P CA 1.546 64.714 63.100 0.113 0.000 0.837 82 P CB -0.229 31.498 31.700 0.045 0.000 0.786 83 Y N -1.381 118.965 120.300 0.076 0.000 2.200 83 Y HA -0.062 4.531 4.550 0.072 0.000 0.290 83 Y C 2.445 178.332 175.900 -0.021 0.000 1.137 83 Y CA 0.525 58.642 58.100 0.027 0.000 1.163 83 Y CB -1.653 36.813 38.460 0.010 0.000 0.988 83 Y HN -0.056 nan 8.280 nan 0.000 0.518 84 M N -0.487 119.147 119.600 0.056 0.000 2.117 84 M HA -0.195 4.329 4.480 0.072 0.000 0.262 84 M C 2.473 178.758 176.300 -0.024 0.000 1.065 84 M CA 1.865 57.031 55.300 -0.223 0.000 1.114 84 M CB -0.460 31.745 32.600 -0.658 0.000 1.361 84 M HN 0.249 nan 8.290 nan 0.000 0.408 85 A N 0.208 123.153 122.820 0.209 0.000 1.902 85 A HA -0.196 4.167 4.320 0.072 0.000 0.217 85 A C 1.861 179.591 177.584 0.243 0.000 1.181 85 A CA 2.207 54.434 52.037 0.316 0.000 0.623 85 A CB -0.921 18.219 19.000 0.233 0.000 0.818 85 A HN 0.516 nan 8.150 nan 0.000 0.443 86 N N -0.571 118.242 118.700 0.189 0.000 2.142 86 N HA -0.150 4.634 4.740 0.072 0.000 0.186 86 N C 1.886 177.501 175.510 0.176 0.000 1.023 86 N CA 1.589 54.735 53.050 0.160 0.000 0.852 86 N CB -0.209 38.362 38.487 0.140 0.000 0.998 86 N HN 0.369 nan 8.380 nan 0.000 0.424 87 Q N -0.808 119.104 119.800 0.186 0.000 2.170 87 Q HA -0.144 4.239 4.340 0.072 0.000 0.203 87 Q C 1.591 177.813 176.000 0.370 0.000 0.976 87 Q CA 0.935 56.903 55.803 0.274 0.000 0.858 87 Q CB -0.595 28.258 28.738 0.191 0.000 0.907 87 Q HN 0.568 nan 8.270 nan 0.000 0.433 88 Y N 1.910 122.279 120.300 0.114 0.000 2.274 88 Y HA -0.166 4.428 4.550 0.074 0.000 0.290 88 Y C 1.881 177.852 175.900 0.120 0.000 1.145 88 Y CA 1.273 59.437 58.100 0.106 0.000 1.203 88 Y CB 0.048 38.560 38.460 0.086 0.000 0.984 88 Y HN 0.009 nan 8.280 nan 0.000 0.533 89 K N -1.336 119.141 120.400 0.127 0.000 2.152 89 K HA -0.276 4.088 4.320 0.072 0.000 0.206 89 K C 1.814 178.395 176.600 -0.032 0.000 1.048 89 K CA 1.828 58.124 56.287 0.015 0.000 0.933 89 K CB -0.309 32.233 32.500 0.070 0.000 0.721 89 K HN 0.483 nan 8.250 nan 0.000 0.447 90 H N -0.898 118.116 119.070 -0.093 0.000 2.418 90 H HA 0.055 4.654 4.556 0.072 0.000 0.300 90 H C 1.363 176.494 175.328 -0.328 0.000 1.041 90 H CA 1.131 57.036 56.048 -0.239 0.000 1.364 90 H CB 0.136 29.700 29.762 -0.329 0.000 1.439 90 H HN 0.026 nan 8.280 nan 0.000 0.540 91 F N 0.672 120.539 119.950 -0.137 0.000 2.664 91 F HA 0.158 4.727 4.527 0.070 0.000 0.296 91 F C 2.367 178.026 175.800 -0.235 0.000 1.125 91 F CA 0.446 58.338 58.000 -0.180 0.000 1.444 91 F CB 0.013 38.992 39.000 -0.035 0.000 1.114 91 F HN 0.105 nan 8.300 nan 0.000 0.576 92 K N 0.586 120.834 120.400 -0.253 0.000 2.063 92 K HA -0.197 4.166 4.320 0.072 0.000 0.208 92 K C 1.973 178.452 176.600 -0.202 0.000 1.048 92 K CA 1.783 57.843 56.287 -0.379 0.000 0.928 92 K CB -0.222 31.822 32.500 -0.760 0.000 0.713 92 K HN 0.274 nan 8.250 nan 0.000 0.442 93 S N -0.187 115.376 115.700 -0.229 0.000 2.631 93 S HA 0.059 4.573 4.470 0.072 0.000 0.217 93 S C 0.894 175.390 174.600 -0.173 0.000 0.958 93 S CA -0.109 57.981 58.200 -0.184 0.000 0.920 93 S CB 0.371 63.453 63.200 -0.197 0.000 0.776 93 S HN 0.282 nan 8.310 nan 0.000 0.517 94 Q N 0.563 120.271 119.800 -0.152 0.000 2.179 94 Q HA 0.288 4.671 4.340 0.072 0.000 0.213 94 Q C 0.892 176.901 176.000 0.015 0.000 0.833 94 Q CA 0.332 56.088 55.803 -0.079 0.000 0.990 94 Q CB 0.773 29.468 28.738 -0.072 0.000 1.132 94 Q HN 0.746 nan 8.270 nan 0.000 0.493 95 G N 0.986 109.790 108.800 0.007 0.000 2.160 95 G HA2 -0.223 3.780 3.960 0.072 0.000 0.244 95 G HA3 -0.223 3.780 3.960 0.072 0.000 0.244 95 G C -0.083 174.857 174.900 0.067 0.000 1.022 95 G CA 0.107 45.226 45.100 0.032 0.000 0.741 95 G HN 0.203 nan 8.290 nan 0.000 0.508 96 V N 0.063 120.036 119.914 0.098 0.000 2.459 96 V HA 0.692 4.856 4.120 0.072 0.000 0.295 96 V C 0.162 176.360 176.094 0.172 0.000 1.029 96 V CA -0.699 61.672 62.300 0.119 0.000 0.874 96 V CB 1.846 33.731 31.823 0.103 0.000 0.985 96 V HN 0.429 nan 8.190 nan 0.000 0.438 97 E N 3.931 124.231 120.200 0.167 0.000 2.207 97 E HA 0.615 5.009 4.350 0.072 0.000 0.270 97 E C -1.113 175.574 176.600 0.144 0.000 0.927 97 E CA -0.452 56.081 56.400 0.222 0.000 0.799 97 E CB 1.609 31.398 29.700 0.148 0.000 1.172 97 E HN 0.563 nan 8.360 nan 0.000 0.404 98 I N 3.329 123.921 120.570 0.037 0.000 2.392 98 I HA 0.357 4.570 4.170 0.072 0.000 0.295 98 I C -0.802 175.278 176.117 -0.062 0.000 0.985 98 I CA -1.075 60.140 61.300 -0.141 0.000 1.221 98 I CB 1.701 39.316 38.000 -0.641 0.000 1.366 98 I HN 0.234 nan 8.210 nan 0.000 0.467 99 V N 5.849 125.756 119.914 -0.011 0.000 2.380 99 V HA 0.463 4.626 4.120 0.072 0.000 0.286 99 V C 0.110 176.206 176.094 0.003 0.000 1.015 99 V CA -0.602 61.719 62.300 0.036 0.000 0.834 99 V CB 1.458 33.334 31.823 0.087 0.000 1.009 99 V HN 0.812 nan 8.190 nan 0.000 0.428 100 A N 5.248 128.122 122.820 0.089 0.000 2.366 100 A HA 0.678 5.041 4.320 0.072 0.000 0.322 100 A C -0.237 177.576 177.584 0.382 0.000 1.397 100 A CA -0.372 51.784 52.037 0.197 0.000 0.984 100 A CB 0.489 19.601 19.000 0.187 0.000 1.149 100 A HN 0.668 nan 8.150 nan 0.000 0.540 101 V N 4.885 124.838 119.914 0.064 0.000 2.389 101 V HA 0.079 4.242 4.120 0.072 0.000 0.264 101 V C 0.752 176.724 176.094 -0.203 0.000 1.049 101 V CA -0.661 61.526 62.300 -0.189 0.000 0.932 101 V CB 0.408 31.755 31.823 -0.794 0.000 1.011 101 V HN 0.920 nan 8.190 nan 0.000 0.475 102 N N 3.917 122.419 118.700 -0.331 0.000 2.514 102 N HA 0.098 4.881 4.740 0.072 0.000 0.277 102 N C 0.397 175.620 175.510 -0.479 0.000 1.126 102 N CA -0.457 52.045 53.050 -0.913 0.000 0.978 102 N CB 2.021 39.950 38.487 -0.931 0.000 1.106 102 N HN 0.568 nan 8.380 nan 0.000 0.461 103 V N 1.614 121.244 119.914 -0.475 0.000 2.743 103 V HA 0.348 4.511 4.120 0.072 0.000 0.356 103 V C 1.193 177.213 176.094 -0.123 0.000 1.594 103 V CA 0.114 62.299 62.300 -0.192 0.000 1.652 103 V CB -0.833 30.928 31.823 -0.103 0.000 1.389 103 V HN 0.900 nan 8.190 nan 0.000 0.514 104 G N 0.484 109.200 108.800 -0.139 0.000 2.136 104 G HA2 -0.222 3.781 3.960 0.072 0.000 0.242 104 G HA3 -0.222 3.781 3.960 0.072 0.000 0.242 104 G C -0.042 174.823 174.900 -0.057 0.000 0.989 104 G CA 0.310 45.367 45.100 -0.072 0.000 0.682 104 G HN 0.718 nan 8.290 nan 0.000 0.522 105 E N 0.653 120.793 120.200 -0.100 0.000 2.369 105 E HA 0.483 4.876 4.350 0.072 0.000 0.255 105 E C 1.208 177.785 176.600 -0.039 0.000 1.172 105 E CA 0.141 56.508 56.400 -0.055 0.000 0.932 105 E CB 0.566 30.214 29.700 -0.086 0.000 1.040 105 E HN 0.549 nan 8.360 nan 0.000 0.454 106 S N 0.478 116.177 115.700 -0.001 0.000 2.584 106 S HA 0.056 4.569 4.470 0.072 0.000 0.270 106 S C 0.847 175.467 174.600 0.033 0.000 1.346 106 S CA -0.468 57.742 58.200 0.016 0.000 1.018 106 S CB 1.127 64.344 63.200 0.028 0.000 0.899 106 S HN 0.459 nan 8.310 nan 0.000 0.542 107 K N 0.204 120.628 120.400 0.040 0.000 2.044 107 K HA -0.143 4.220 4.320 0.072 0.000 0.210 107 K C 1.849 178.512 176.600 0.105 0.000 1.049 107 K CA 1.534 57.861 56.287 0.065 0.000 0.927 107 K CB -0.493 32.033 32.500 0.043 0.000 0.713 107 K HN 0.606 nan 8.250 nan 0.000 0.443 108 I N 1.278 121.898 120.570 0.084 0.000 2.226 108 I HA -0.230 3.984 4.170 0.072 0.000 0.245 108 I C 2.080 178.299 176.117 0.171 0.000 1.100 108 I CA 1.307 62.677 61.300 0.116 0.000 1.374 108 I CB -0.542 37.501 38.000 0.073 0.000 1.057 108 I HN 0.123 nan 8.210 nan 0.000 0.413 109 A N -0.527 122.373 122.820 0.133 0.000 1.933 109 A HA -0.140 4.223 4.320 0.072 0.000 0.218 109 A C 2.381 180.089 177.584 0.205 0.000 1.175 109 A CA 2.071 54.200 52.037 0.154 0.000 0.628 109 A CB -1.168 17.898 19.000 0.109 0.000 0.814 109 A HN 0.318 nan 8.150 nan 0.000 0.444 110 V N -0.233 119.787 119.914 0.175 0.000 2.307 110 V HA -0.258 3.905 4.120 0.072 0.000 0.245 110 V C 2.530 178.825 176.094 0.335 0.000 1.045 110 V CA 2.067 64.516 62.300 0.249 0.000 1.024 110 V CB -1.010 30.913 31.823 0.167 0.000 0.651 110 V HN 0.813 nan 8.190 nan 0.000 0.449 111 H N 0.847 120.026 119.070 0.181 0.000 2.319 111 H HA -0.186 4.406 4.556 0.061 0.000 0.299 111 H C 2.210 177.632 175.328 0.157 0.000 1.092 111 H CA 2.383 58.521 56.048 0.149 0.000 1.302 111 H CB -0.175 29.644 29.762 0.096 0.000 1.373 111 H HN 0.540 nan 8.280 nan 0.000 0.497 112 N N -0.590 118.220 118.700 0.184 0.000 2.104 112 N HA -0.168 4.615 4.740 0.072 0.000 0.190 112 N C 1.913 177.492 175.510 0.114 0.000 1.024 112 N CA 1.109 54.223 53.050 0.108 0.000 0.853 112 N CB -0.236 38.355 38.487 0.172 0.000 1.008 112 N HN 0.183 nan 8.380 nan 0.000 0.424 113 F N 1.712 121.734 119.950 0.120 0.000 2.102 113 F HA -0.097 4.470 4.527 0.067 0.000 0.298 113 F C 2.287 178.178 175.800 0.153 0.000 1.105 113 F CA 1.333 59.460 58.000 0.211 0.000 1.239 113 F CB -0.140 39.028 39.000 0.280 0.000 0.991 113 F HN -0.038 nan 8.300 nan 0.000 0.474 114 M N -0.026 119.757 119.600 0.304 0.000 2.108 114 M HA -0.252 4.272 4.480 0.072 0.000 0.261 114 M C 2.298 178.547 176.300 -0.085 0.000 1.066 114 M CA 1.960 57.325 55.300 0.108 0.000 1.107 114 M CB -0.481 32.160 32.600 0.067 0.000 1.356 114 M HN 0.071 nan 8.290 nan 0.000 0.406 115 K N -0.124 120.167 120.400 -0.182 0.000 2.057 115 K HA -0.091 4.273 4.320 0.072 0.000 0.206 115 K C 1.956 178.419 176.600 -0.229 0.000 1.050 115 K CA 1.524 57.680 56.287 -0.219 0.000 0.935 115 K CB 0.076 32.405 32.500 -0.285 0.000 0.715 115 K HN 0.154 nan 8.250 nan 0.000 0.439 116 S N -0.180 115.341 115.700 -0.297 0.000 2.399 116 S HA -0.109 4.404 4.470 0.072 0.000 0.231 116 S C 0.911 175.062 174.600 -0.747 0.000 1.022 116 S CA 1.040 58.922 58.200 -0.531 0.000 0.983 116 S CB -0.152 62.636 63.200 -0.686 0.000 0.803 116 S HN 0.359 nan 8.310 nan 0.000 0.480 117 Y N 0.559 120.644 120.300 -0.359 0.000 2.555 117 Y HA 0.385 4.976 4.550 0.068 0.000 0.259 117 Y C 1.475 177.274 175.900 -0.168 0.000 1.179 117 Y CA -0.378 57.533 58.100 -0.316 0.000 1.230 117 Y CB -0.033 38.104 38.460 -0.538 0.000 1.146 117 Y HN 0.250 nan 8.280 nan 0.000 0.526 118 G N 0.963 109.709 108.800 -0.090 0.000 2.273 118 G HA2 -0.275 3.728 3.960 0.072 0.000 0.280 118 G HA3 -0.275 3.728 3.960 0.072 0.000 0.280 118 G C -0.106 174.740 174.900 -0.091 0.000 1.047 118 G CA 0.209 45.266 45.100 -0.071 0.000 0.869 118 G HN 0.144 nan 8.290 nan 0.000 0.502 119 V N 1.017 120.830 119.914 -0.167 0.000 2.529 119 V HA 0.245 4.409 4.120 0.072 0.000 0.292 119 V C 1.154 176.984 176.094 -0.439 0.000 1.028 119 V CA 0.630 62.651 62.300 -0.466 0.000 1.074 119 V CB 1.174 32.677 31.823 -0.533 0.000 0.958 119 V HN 0.731 nan 8.190 nan 0.000 0.481 120 N N 3.596 122.008 118.700 -0.479 0.000 2.197 120 N HA 0.133 4.916 4.740 0.072 0.000 0.228 120 N C -0.517 174.941 175.510 -0.088 0.000 1.212 120 N CA -0.333 52.629 53.050 -0.147 0.000 0.883 120 N CB 0.334 38.868 38.487 0.078 0.000 1.107 120 N HN 0.474 nan 8.380 nan 0.000 0.519 121 F N -1.233 118.585 119.950 -0.220 0.000 2.598 121 F HA 0.851 5.418 4.527 0.066 0.000 0.327 121 F C -2.767 172.889 175.800 -0.240 0.000 1.057 121 F CA -3.225 54.467 58.000 -0.514 0.000 0.957 121 F CB -0.172 38.192 39.000 -1.061 0.000 1.278 121 F HN -0.328 nan 8.300 nan 0.000 0.484 122 P HA 0.204 nan 4.420 nan 0.000 0.267 122 P C -0.929 176.483 177.300 0.187 0.000 1.209 122 P CA -0.058 63.107 63.100 0.109 0.000 0.763 122 P CB 0.962 32.724 31.700 0.104 0.000 0.816 123 V N 5.000 125.014 119.914 0.167 0.000 2.448 123 V HA 0.401 4.564 4.120 0.072 0.000 0.295 123 V C 0.439 176.658 176.094 0.208 0.000 1.025 123 V CA -0.656 61.803 62.300 0.265 0.000 0.859 123 V CB 1.927 33.942 31.823 0.320 0.000 0.988 123 V HN 0.400 nan 8.190 nan 0.000 0.431 124 V N 3.547 123.578 119.914 0.194 0.000 2.881 124 V HA 0.719 4.882 4.120 0.072 0.000 0.316 124 V C -0.643 175.487 176.094 0.061 0.000 1.070 124 V CA -1.015 61.357 62.300 0.121 0.000 0.976 124 V CB 2.022 33.918 31.823 0.121 0.000 1.038 124 V HN 0.632 nan 8.190 nan 0.000 0.446 125 L N 1.906 123.147 121.223 0.030 0.000 2.295 125 L HA 0.490 4.873 4.340 0.072 0.000 0.281 125 L C -0.362 176.485 176.870 -0.037 0.000 1.018 125 L CA -0.265 54.563 54.840 -0.019 0.000 0.841 125 L CB 1.154 43.214 42.059 0.002 0.000 1.218 125 L HN 0.674 nan 8.230 nan 0.000 0.424 126 D N 1.765 122.117 120.400 -0.080 0.000 2.619 126 D HA 0.017 4.700 4.640 0.072 0.000 0.224 126 D C 1.552 177.825 176.300 -0.045 0.000 1.133 126 D CA -0.049 53.910 54.000 -0.069 0.000 1.017 126 D CB 0.657 41.410 40.800 -0.078 0.000 1.077 126 D HN 0.644 nan 8.370 nan 0.000 0.503 127 T N -1.295 113.243 114.554 -0.026 0.000 2.759 127 T HA -0.169 4.224 4.350 0.072 0.000 0.269 127 T C 0.959 175.650 174.700 -0.015 0.000 1.042 127 T CA 0.977 63.066 62.100 -0.019 0.000 1.140 127 T CB 0.146 69.012 68.868 -0.004 0.000 0.864 127 T HN 0.160 nan 8.240 nan 0.000 0.455 128 D N 0.751 121.145 120.400 -0.010 0.000 2.431 128 D HA 0.242 4.925 4.640 0.072 0.000 0.213 128 D C 0.573 176.868 176.300 -0.009 0.000 1.130 128 D CA -0.199 53.797 54.000 -0.007 0.000 0.834 128 D CB 0.161 40.961 40.800 -0.000 0.000 0.985 128 D HN 0.359 nan 8.370 nan 0.000 0.504 129 R N 0.520 121.011 120.500 -0.014 0.000 3.758 129 R HA -0.217 4.166 4.340 0.072 0.000 0.299 129 R C 1.277 177.571 176.300 -0.011 0.000 1.182 129 R CA 0.484 56.576 56.100 -0.013 0.000 0.809 129 R CB -1.710 28.582 30.300 -0.013 0.000 1.249 129 R HN 0.321 nan 8.270 nan 0.000 0.497 130 Q N -0.204 119.594 119.800 -0.004 0.000 2.119 130 Q HA -0.103 4.280 4.340 0.072 0.000 0.201 130 Q C 1.894 177.904 176.000 0.015 0.000 0.972 130 Q CA 1.791 57.598 55.803 0.007 0.000 0.847 130 Q CB 0.153 28.903 28.738 0.020 0.000 0.903 130 Q HN 0.353 nan 8.270 nan 0.000 0.433 131 V N 1.153 121.067 119.914 -0.001 0.000 2.379 131 V HA -0.228 3.936 4.120 0.072 0.000 0.245 131 V C 2.233 178.360 176.094 0.055 0.000 1.044 131 V CA 1.201 63.506 62.300 0.008 0.000 1.036 131 V CB -0.563 31.095 31.823 -0.274 0.000 0.664 131 V HN 0.269 nan 8.190 nan 0.000 0.453 132 L N 0.760 121.983 121.223 0.001 0.000 2.013 132 L HA -0.224 4.159 4.340 0.072 0.000 0.212 132 L C 2.092 178.861 176.870 -0.170 0.000 1.073 132 L CA 2.259 56.976 54.840 -0.206 0.000 0.753 132 L CB -0.831 41.174 42.059 -0.091 0.000 0.890 132 L HN 0.301 nan 8.230 nan 0.000 0.432 133 D N -0.043 120.316 120.400 -0.069 0.000 2.144 133 D HA -0.132 4.551 4.640 0.072 0.000 0.199 133 D C 2.208 178.483 176.300 -0.041 0.000 0.984 133 D CA 1.463 55.433 54.000 -0.050 0.000 0.834 133 D CB -0.284 40.499 40.800 -0.028 0.000 0.955 133 D HN 0.541 nan 8.370 nan 0.000 0.465 134 A N -0.219 122.597 122.820 -0.006 0.000 2.015 134 A HA -0.161 4.202 4.320 0.072 0.000 0.219 134 A C 1.488 178.990 177.584 -0.136 0.000 1.163 134 A CA 0.910 52.929 52.037 -0.031 0.000 0.646 134 A CB -0.678 18.343 19.000 0.035 0.000 0.806 134 A HN 0.242 nan 8.150 nan 0.000 0.448 135 Y N -0.825 119.331 120.300 -0.239 0.000 2.466 135 Y HA 0.181 4.777 4.550 0.077 0.000 0.272 135 Y C 0.555 176.340 175.900 -0.191 0.000 1.169 135 Y CA -0.135 57.760 58.100 -0.341 0.000 1.285 135 Y CB 0.026 38.068 38.460 -0.697 0.000 1.078 135 Y HN 0.476 nan 8.280 nan 0.000 0.523 136 D N 0.196 120.566 120.400 -0.051 0.000 2.697 136 D HA -0.175 4.508 4.640 0.072 0.000 0.235 136 D C -0.929 175.365 176.300 -0.010 0.000 1.167 136 D CA 0.260 54.243 54.000 -0.029 0.000 0.656 136 D CB -0.997 39.797 40.800 -0.011 0.000 1.025 136 D HN -0.029 nan 8.370 nan 0.000 0.419 137 V N 1.090 120.949 119.914 -0.091 0.000 2.508 137 V HA 0.489 4.652 4.120 0.072 0.000 0.281 137 V C 0.735 176.792 176.094 -0.061 0.000 1.041 137 V CA 0.478 62.719 62.300 -0.097 0.000 1.016 137 V CB 1.471 33.092 31.823 -0.336 0.000 0.984 137 V HN 0.374 nan 8.190 nan 0.000 0.478 138 S N 6.796 122.478 115.700 -0.029 0.000 2.616 138 S HA 0.692 5.205 4.470 0.072 0.000 0.276 138 S C -3.003 171.588 174.600 -0.016 0.000 1.159 138 S CA -0.709 57.480 58.200 -0.018 0.000 1.000 138 S CB 1.144 64.336 63.200 -0.014 0.000 1.117 138 S HN 0.939 nan 8.310 nan 0.000 0.464 139 P HA -0.156 nan 4.420 nan 0.000 0.230 139 P C -0.852 176.443 177.300 -0.009 0.000 1.358 139 P CA -0.252 62.839 63.100 -0.014 0.000 1.056 139 P CB -0.603 31.081 31.700 -0.027 0.000 0.461 140 L N 3.454 124.680 121.223 0.004 0.000 2.822 140 L HA -0.050 4.333 4.340 0.072 0.000 0.288 140 L C -0.591 176.223 176.870 -0.094 0.000 1.182 140 L CA -0.429 54.399 54.840 -0.020 0.000 0.936 140 L CB -0.753 41.285 42.059 -0.035 0.000 1.269 140 L HN 0.382 nan 8.230 nan 0.000 0.476 141 P HA 0.301 nan 4.420 nan 0.000 0.278 141 P C -0.564 176.786 177.300 0.084 0.000 1.266 141 P CA -0.421 62.726 63.100 0.078 0.000 0.807 141 P CB 1.308 33.110 31.700 0.170 0.000 1.094 142 T N 0.180 114.816 114.554 0.138 0.000 2.886 142 T HA 0.456 4.849 4.350 0.072 0.000 0.292 142 T C -0.653 174.079 174.700 0.054 0.000 1.012 142 T CA -0.268 61.846 62.100 0.024 0.000 0.982 142 T CB 1.264 70.099 68.868 -0.054 0.000 1.018 142 T HN 0.281 nan 8.240 nan 0.000 0.451 143 T N 2.927 117.361 114.554 -0.200 0.000 2.807 143 T HA 0.643 5.036 4.350 0.072 0.000 0.279 143 T C -1.065 173.340 174.700 -0.491 0.000 0.993 143 T CA -0.442 61.492 62.100 -0.277 0.000 0.970 143 T CB 0.416 69.026 68.868 -0.430 0.000 0.950 143 T HN 0.334 nan 8.240 nan 0.000 0.441 144 F N 2.450 122.287 119.950 -0.189 0.000 2.426 144 F HA 0.490 5.059 4.527 0.071 0.000 0.348 144 F C 0.046 175.711 175.800 -0.225 0.000 1.124 144 F CA -1.120 56.811 58.000 -0.115 0.000 1.008 144 F CB 1.036 40.092 39.000 0.094 0.000 1.139 144 F HN 0.217 nan 8.300 nan 0.000 0.452 145 L N 5.471 126.633 121.223 -0.101 0.000 2.260 145 L HA 0.452 4.836 4.340 0.072 0.000 0.289 145 L C -0.441 176.439 176.870 0.018 0.000 1.057 145 L CA -0.248 54.525 54.840 -0.112 0.000 0.811 145 L CB 0.613 42.562 42.059 -0.183 0.000 1.184 145 L HN 0.543 nan 8.230 nan 0.000 0.429 146 I N 4.134 124.733 120.570 0.048 0.000 2.378 146 I HA 0.207 4.420 4.170 0.072 0.000 0.291 146 I C 0.401 176.548 176.117 0.049 0.000 0.992 146 I CA -0.421 60.921 61.300 0.071 0.000 1.154 146 I CB 1.471 39.529 38.000 0.096 0.000 1.315 146 I HN 0.696 nan 8.210 nan 0.000 0.448 147 N N 6.172 124.896 118.700 0.041 0.000 2.381 147 N HA 0.255 5.038 4.740 0.072 0.000 0.254 147 N C -2.206 173.323 175.510 0.032 0.000 1.264 147 N CA -1.434 51.636 53.050 0.034 0.000 0.942 147 N CB 0.670 39.174 38.487 0.028 0.000 1.190 147 N HN 0.198 nan 8.380 nan 0.000 0.495 148 P HA -0.117 nan 4.420 nan 0.000 0.220 148 P C 0.137 177.448 177.300 0.018 0.000 1.144 148 P CA 1.331 64.445 63.100 0.024 0.000 0.800 148 P CB 0.097 31.811 31.700 0.023 0.000 0.772 149 E N -1.791 118.420 120.200 0.017 0.000 2.489 149 E HA 0.229 4.622 4.350 0.072 0.000 0.193 149 E C 1.436 178.043 176.600 0.012 0.000 1.057 149 E CA 0.611 57.019 56.400 0.013 0.000 0.866 149 E CB -0.750 28.957 29.700 0.012 0.000 0.916 149 E HN 0.125 nan 8.360 nan 0.000 0.500 150 G N 0.964 109.776 108.800 0.018 0.000 2.136 150 G HA2 -0.269 3.735 3.960 0.072 0.000 0.242 150 G HA3 -0.269 3.735 3.960 0.072 0.000 0.242 150 G C -0.101 174.818 174.900 0.030 0.000 0.989 150 G CA -0.071 45.043 45.100 0.022 0.000 0.682 150 G HN 0.074 nan 8.290 nan 0.000 0.522 151 K N 0.505 120.924 120.400 0.031 0.000 2.172 151 K HA 0.532 4.895 4.320 0.072 0.000 0.276 151 K C 0.388 177.021 176.600 0.055 0.000 1.013 151 K CA -0.693 55.614 56.287 0.034 0.000 0.913 151 K CB 2.424 34.938 32.500 0.024 0.000 1.055 151 K HN 0.078 nan 8.250 nan 0.000 0.461 152 V N 3.555 123.512 119.914 0.072 0.000 2.427 152 V HA -0.022 4.141 4.120 0.072 0.000 0.268 152 V C 1.462 177.594 176.094 0.063 0.000 1.046 152 V CA -0.182 62.185 62.300 0.113 0.000 0.970 152 V CB 0.744 32.685 31.823 0.198 0.000 1.001 152 V HN 0.699 nan 8.190 nan 0.000 0.476 153 V N 1.805 121.739 119.914 0.034 0.000 3.565 153 V HA 0.417 4.580 4.120 0.072 0.000 0.260 153 V C 0.564 176.635 176.094 -0.038 0.000 1.231 153 V CA 0.577 62.877 62.300 0.001 0.000 1.100 153 V CB -0.206 31.617 31.823 -0.001 0.000 0.807 153 V HN 0.743 nan 8.190 nan 0.000 0.454 154 K N -0.077 120.280 120.400 -0.073 0.000 2.557 154 K HA 0.635 4.998 4.320 0.072 0.000 0.261 154 K C -2.118 174.355 176.600 -0.212 0.000 0.932 154 K CA -0.530 55.663 56.287 -0.156 0.000 0.829 154 K CB 3.073 35.414 32.500 -0.266 0.000 1.358 154 K HN 0.010 nan 8.250 nan 0.000 0.430 155 V N 3.360 123.124 119.914 -0.249 0.000 2.448 155 V HA 0.459 4.622 4.120 0.072 0.000 0.295 155 V C -0.730 175.148 176.094 -0.361 0.000 1.025 155 V CA -0.832 61.214 62.300 -0.423 0.000 0.859 155 V CB 1.652 33.240 31.823 -0.392 0.000 0.988 155 V HN 0.477 nan 8.190 nan 0.000 0.431 156 V N 4.303 123.975 119.914 -0.404 0.000 2.407 156 V HA 0.402 4.565 4.120 0.072 0.000 0.291 156 V C 0.834 176.836 176.094 -0.154 0.000 1.018 156 V CA 0.100 62.254 62.300 -0.243 0.000 0.842 156 V CB 1.713 33.386 31.823 -0.251 0.000 0.996 156 V HN 1.029 nan 8.190 nan 0.000 0.426 157 T N 0.306 114.821 114.554 -0.066 0.000 2.985 157 T HA 0.256 4.649 4.350 0.072 0.000 0.254 157 T C 0.925 175.697 174.700 0.120 0.000 1.021 157 T CA 0.449 62.553 62.100 0.007 0.000 0.957 157 T CB 0.523 69.378 68.868 -0.021 0.000 1.047 157 T HN 0.744 nan 8.240 nan 0.000 0.511 158 G N 2.365 111.229 108.800 0.107 0.000 2.599 158 G HA2 0.443 4.446 3.960 0.072 0.000 0.264 158 G HA3 0.443 4.446 3.960 0.072 0.000 0.264 158 G C 0.235 175.198 174.900 0.105 0.000 1.200 158 G CA -0.219 44.963 45.100 0.136 0.000 0.896 158 G HN 0.513 nan 8.290 nan 0.000 0.536 159 T N -1.448 113.078 114.554 -0.048 0.000 2.937 159 T HA 0.343 4.736 4.350 0.072 0.000 0.316 159 T C 0.201 174.893 174.700 -0.015 0.000 1.079 159 T CA 0.165 62.127 62.100 -0.229 0.000 1.131 159 T CB 0.486 69.213 68.868 -0.235 0.000 1.000 159 T HN 0.309 nan 8.240 nan 0.000 0.549 160 M N 2.957 122.575 119.600 0.031 0.000 2.197 160 M HA 0.288 4.811 4.480 0.072 0.000 0.301 160 M C 0.479 176.848 176.300 0.114 0.000 0.987 160 M CA -0.844 54.515 55.300 0.098 0.000 0.921 160 M CB 2.408 35.130 32.600 0.202 0.000 1.569 160 M HN 1.000 nan 8.290 nan 0.000 0.431 161 T N -1.870 112.695 114.554 0.019 0.000 2.813 161 T HA 0.123 4.516 4.350 0.072 0.000 0.297 161 T C 0.949 175.554 174.700 -0.159 0.000 1.036 161 T CA -0.386 61.676 62.100 -0.064 0.000 1.044 161 T CB 1.229 70.020 68.868 -0.127 0.000 0.993 161 T HN 0.828 nan 8.240 nan 0.000 0.535 162 E N 0.488 120.383 120.200 -0.509 0.000 2.118 162 E HA -0.161 4.233 4.350 0.072 0.000 0.195 162 E C 2.157 178.641 176.600 -0.194 0.000 0.992 162 E CA 1.313 57.469 56.400 -0.408 0.000 0.804 162 E CB -0.270 29.037 29.700 -0.657 0.000 0.741 162 E HN 0.711 nan 8.360 nan 0.000 0.458 163 S N 0.163 115.738 115.700 -0.209 0.000 2.368 163 S HA -0.170 4.343 4.470 0.072 0.000 0.225 163 S C 1.872 176.384 174.600 -0.147 0.000 1.030 163 S CA 1.435 59.545 58.200 -0.149 0.000 0.999 163 S CB -0.156 62.951 63.200 -0.156 0.000 0.844 163 S HN 0.313 nan 8.310 nan 0.000 0.459 164 M N 0.610 120.070 119.600 -0.234 0.000 2.117 164 M HA -0.045 4.478 4.480 0.072 0.000 0.262 164 M C 1.973 177.914 176.300 -0.600 0.000 1.065 164 M CA 1.373 56.379 55.300 -0.491 0.000 1.114 164 M CB -0.629 31.687 32.600 -0.472 0.000 1.361 164 M HN 0.244 nan 8.290 nan 0.000 0.408 165 I N -0.712 119.722 120.570 -0.226 0.000 2.163 165 I HA -0.374 3.840 4.170 0.072 0.000 0.243 165 I C 2.755 178.812 176.117 -0.099 0.000 1.085 165 I CA 1.451 62.717 61.300 -0.057 0.000 1.347 165 I CB -0.844 37.131 38.000 -0.042 0.000 1.044 165 I HN 0.415 nan 8.210 nan 0.000 0.408 166 H N 1.428 120.423 119.070 -0.124 0.000 2.289 166 H HA -0.229 4.370 4.556 0.072 0.000 0.296 166 H C 1.665 176.969 175.328 -0.039 0.000 1.091 166 H CA 2.384 58.430 56.048 -0.003 0.000 1.274 166 H CB -0.100 29.702 29.762 0.066 0.000 1.364 166 H HN 0.328 nan 8.280 nan 0.000 0.490 167 D N -0.161 120.268 120.400 0.048 0.000 2.144 167 D HA -0.130 4.553 4.640 0.072 0.000 0.200 167 D C 2.190 178.529 176.300 0.066 0.000 0.978 167 D CA 0.721 54.745 54.000 0.040 0.000 0.833 167 D CB -0.531 40.257 40.800 -0.020 0.000 0.961 167 D HN 0.428 nan 8.370 nan 0.000 0.470 168 Y N 0.552 120.846 120.300 -0.010 0.000 2.242 168 Y HA -0.020 4.573 4.550 0.071 0.000 0.291 168 Y C 2.444 178.299 175.900 -0.074 0.000 1.137 168 Y CA 0.437 58.543 58.100 0.010 0.000 1.181 168 Y CB -0.737 37.806 38.460 0.137 0.000 0.989 168 Y HN -0.005 nan 8.280 nan 0.000 0.527 169 M N -0.578 118.932 119.600 -0.150 0.000 2.175 169 M HA -0.204 4.320 4.480 0.072 0.000 0.264 169 M C 1.862 177.888 176.300 -0.456 0.000 1.063 169 M CA 1.232 56.199 55.300 -0.555 0.000 1.119 169 M CB -0.373 31.331 32.600 -1.494 0.000 1.377 169 M HN 0.134 nan 8.290 nan 0.000 0.415 170 N N 0.851 119.362 118.700 -0.314 0.000 2.149 170 N HA -0.106 4.677 4.740 0.072 0.000 0.188 170 N C 1.694 177.233 175.510 0.047 0.000 1.019 170 N CA 1.206 54.269 53.050 0.023 0.000 0.857 170 N CB -0.408 38.129 38.487 0.083 0.000 0.997 170 N HN 0.345 nan 8.380 nan 0.000 0.426 171 L N 0.859 122.112 121.223 0.050 0.000 2.043 171 L HA -0.156 4.228 4.340 0.072 0.000 0.212 171 L C 2.003 178.899 176.870 0.045 0.000 1.075 171 L CA 1.198 56.077 54.840 0.065 0.000 0.752 171 L CB -0.356 41.756 42.059 0.089 0.000 0.891 171 L HN 0.257 nan 8.230 nan 0.000 0.432 172 I N -2.384 118.205 120.570 0.031 0.000 3.968 172 I HA 0.064 4.277 4.170 0.072 0.000 0.328 172 I C 0.964 177.105 176.117 0.041 0.000 1.290 172 I CA -0.392 60.928 61.300 0.033 0.000 1.163 172 I CB -0.256 37.766 38.000 0.035 0.000 1.024 172 I HN 0.082 nan 8.210 nan 0.000 0.413 173 K N 3.764 124.193 120.400 0.050 0.000 2.436 173 K HA 0.244 4.607 4.320 0.072 0.000 0.275 173 K C -2.239 174.398 176.600 0.062 0.000 0.999 173 K CA -1.260 55.074 56.287 0.077 0.000 0.980 173 K CB -0.300 32.288 32.500 0.147 0.000 0.919 173 K HN 0.002 nan 8.250 nan 0.000 0.484 174 P HA 0.052 nan 4.420 nan 0.000 0.268 174 P C 0.631 177.952 177.300 0.035 0.000 1.485 174 P CA 0.613 63.735 63.100 0.038 0.000 1.102 174 P CB 0.283 32.001 31.700 0.030 0.000 1.501 175 G N 4.595 113.417 108.800 0.037 0.000 2.574 175 G HA2 -0.236 3.767 3.960 0.072 0.000 0.282 175 G HA3 -0.236 3.767 3.960 0.072 0.000 0.282 175 G C -0.672 174.249 174.900 0.036 0.000 1.257 175 G CA -0.230 44.890 45.100 0.033 0.000 0.956 175 G HN 0.519 nan 8.290 nan 0.000 0.560 176 E N 0.623 120.838 120.200 0.025 0.000 2.171 176 E HA 0.603 4.997 4.350 0.072 0.000 0.271 176 E C -0.430 176.173 176.600 0.004 0.000 0.916 176 E CA -0.317 56.095 56.400 0.019 0.000 0.774 176 E CB 1.618 31.329 29.700 0.019 0.000 1.128 176 E HN 0.468 nan 8.360 nan 0.000 0.403 177 T N 1.558 116.106 114.554 -0.010 0.000 2.779 177 T HA 0.304 4.697 4.350 0.072 0.000 0.280 177 T C 0.120 174.798 174.700 -0.037 0.000 0.987 177 T CA -0.524 61.559 62.100 -0.027 0.000 0.966 177 T CB 1.081 69.923 68.868 -0.043 0.000 0.933 177 T HN 0.181 nan 8.240 nan 0.000 0.442 178 S N 2.212 117.894 115.700 -0.030 0.000 2.564 178 S HA 0.435 4.949 4.470 0.072 0.000 0.278 178 S C 1.278 175.852 174.600 -0.043 0.000 1.333 178 S CA -0.705 57.477 58.200 -0.030 0.000 1.048 178 S CB 0.688 63.875 63.200 -0.021 0.000 0.900 178 S HN 0.903 nan 8.310 nan 0.000 0.505 179 G N 0.000 108.775 108.800 -0.041 0.000 5.446 179 G HA2 0.000 4.003 3.960 0.072 0.000 0.244 179 G HA3 0.000 4.003 3.960 0.072 0.000 0.244 179 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 179 G HN 0.000 nan 8.290 nan 0.000 0.925