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 2h1d_1_B DATA FIRST_RESID 40 DATA SEQUENCE SDAPNFVLED TNGKRIELSD LKGKGVFLNF WGTWCEPCKK EFPYMANQYK DATA SEQUENCE HFKSQGVEIV AVNVGESKIA VHNFMKSYGV NFPVVLDTDR QVLDAYDVSP DATA SEQUENCE LPTTFLINPE GKVVKVVTGT MTESMIHDYM NLIKPGE 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 0.000 174.610 174.600 0.017 0.000 1.055 40 S CA 0.000 58.209 58.200 0.015 0.000 1.107 40 S CB 0.000 63.213 63.200 0.021 0.000 0.593 41 D N 2.784 123.183 120.400 -0.002 0.000 2.351 41 D HA 0.497 5.125 4.640 -0.019 0.000 0.251 41 D C 0.299 176.586 176.300 -0.021 0.000 1.137 41 D CA 0.131 54.128 54.000 -0.005 0.000 0.879 41 D CB 0.904 41.694 40.800 -0.016 0.000 1.181 41 D HN 0.633 nan 8.370 nan 0.000 0.448 42 A N 3.764 126.594 122.820 0.018 0.000 2.451 42 A HA 0.342 4.651 4.320 -0.019 0.000 0.266 42 A C -2.050 175.531 177.584 -0.005 0.000 1.119 42 A CA -1.276 50.790 52.037 0.048 0.000 0.786 42 A CB -0.112 18.992 19.000 0.173 0.000 1.061 42 A HN 0.368 nan 8.150 nan 0.000 0.503 43 P HA -0.029 nan 4.420 nan 0.000 0.258 43 P C -0.050 177.344 177.300 0.157 0.000 1.172 43 P CA 0.235 63.257 63.100 -0.130 0.000 0.762 43 P CB 0.290 31.725 31.700 -0.442 0.000 0.764 44 N N 2.907 121.657 118.700 0.083 0.000 2.444 44 N HA 0.438 5.166 4.740 -0.019 0.000 0.255 44 N C -0.768 174.844 175.510 0.169 0.000 1.255 44 N CA 0.053 53.125 53.050 0.037 0.000 0.933 44 N CB 0.043 38.513 38.487 -0.027 0.000 1.143 44 N HN 0.286 nan 8.380 nan 0.000 0.453 45 F N -1.249 118.748 119.950 0.079 0.000 2.741 45 F HA 0.624 5.140 4.527 -0.020 0.000 0.311 45 F C -1.769 174.059 175.800 0.048 0.000 1.149 45 F CA -1.171 56.873 58.000 0.073 0.000 0.930 45 F CB 0.579 39.648 39.000 0.116 0.000 1.312 45 F HN 0.084 nan 8.300 nan 0.000 0.450 46 V N 3.201 123.271 119.914 0.260 0.000 2.540 46 V HA 0.719 4.828 4.120 -0.019 0.000 0.302 46 V C -0.534 175.714 176.094 0.256 0.000 1.035 46 V CA -0.572 61.829 62.300 0.168 0.000 0.873 46 V CB 1.570 33.446 31.823 0.088 0.000 0.992 46 V HN 0.819 nan 8.190 nan 0.000 0.428 47 L N 2.875 124.240 121.223 0.238 0.000 2.409 47 L HA 0.610 4.939 4.340 -0.019 0.000 0.255 47 L C -0.673 176.271 176.870 0.123 0.000 1.027 47 L CA -0.789 54.163 54.840 0.186 0.000 0.834 47 L CB 3.169 45.362 42.059 0.225 0.000 1.426 47 L HN 0.545 nan 8.230 nan 0.000 0.411 48 E N 0.809 121.064 120.200 0.092 0.000 2.197 48 E HA 0.165 4.504 4.350 -0.019 0.000 0.281 48 E C -1.095 175.550 176.600 0.074 0.000 0.995 48 E CA -0.655 55.790 56.400 0.074 0.000 0.808 48 E CB 1.286 31.024 29.700 0.063 0.000 1.093 48 E HN 0.448 nan 8.360 nan 0.000 0.394 49 D N 1.344 121.785 120.400 0.068 0.000 2.393 49 D HA -0.080 4.548 4.640 -0.019 0.000 0.246 49 D C 0.963 177.297 176.300 0.058 0.000 1.275 49 D CA -0.174 53.863 54.000 0.062 0.000 0.979 49 D CB 0.405 41.236 40.800 0.053 0.000 1.101 49 D HN 0.448 nan 8.370 nan 0.000 0.505 50 T N -2.792 111.784 114.554 0.036 0.000 3.155 50 T HA -0.068 4.271 4.350 -0.019 0.000 0.264 50 T C 0.454 175.226 174.700 0.119 0.000 1.160 50 T CA 0.303 62.424 62.100 0.035 0.000 1.075 50 T CB -0.478 68.304 68.868 -0.143 0.000 0.921 50 T HN 0.316 nan 8.240 nan 0.000 0.533 51 N N 0.748 119.501 118.700 0.089 0.000 2.214 51 N HA 0.340 5.069 4.740 -0.019 0.000 0.214 51 N C 1.418 176.973 175.510 0.075 0.000 1.132 51 N CA 0.442 53.550 53.050 0.096 0.000 0.856 51 N CB 0.537 39.067 38.487 0.072 0.000 1.020 51 N HN 0.578 nan 8.380 nan 0.000 0.509 52 G N 0.406 109.249 108.800 0.072 0.000 2.176 52 G HA2 -0.309 3.639 3.960 -0.019 0.000 0.253 52 G HA3 -0.309 3.639 3.960 -0.019 0.000 0.253 52 G C 0.184 175.114 174.900 0.050 0.000 0.979 52 G CA -0.050 45.086 45.100 0.059 0.000 0.641 52 G HN 0.359 nan 8.290 nan 0.000 0.530 53 K N 0.823 121.253 120.400 0.050 0.000 2.276 53 K HA 0.374 4.683 4.320 -0.019 0.000 0.283 53 K C 0.613 177.241 176.600 0.046 0.000 1.044 53 K CA -0.733 55.580 56.287 0.044 0.000 0.944 53 K CB 0.340 32.864 32.500 0.041 0.000 1.012 53 K HN 0.234 nan 8.250 nan 0.000 0.472 54 R N 4.903 125.427 120.500 0.040 0.000 2.351 54 R HA 0.146 4.475 4.340 -0.019 0.000 0.318 54 R C -0.439 175.882 176.300 0.035 0.000 1.055 54 R CA 0.133 56.258 56.100 0.041 0.000 0.968 54 R CB 0.207 30.526 30.300 0.033 0.000 0.974 54 R HN 0.539 nan 8.270 nan 0.000 0.439 55 I N 3.725 124.322 120.570 0.044 0.000 2.389 55 I HA 0.200 4.359 4.170 -0.019 0.000 0.288 55 I C -0.235 175.873 176.117 -0.014 0.000 0.999 55 I CA -0.563 60.751 61.300 0.023 0.000 1.129 55 I CB 1.935 39.964 38.000 0.049 0.000 1.288 55 I HN 0.592 nan 8.210 nan 0.000 0.444 56 E N 5.392 125.548 120.200 -0.073 0.000 2.187 56 E HA 0.209 4.548 4.350 -0.019 0.000 0.268 56 E C 0.169 176.617 176.600 -0.254 0.000 0.896 56 E CA -0.663 55.641 56.400 -0.160 0.000 0.766 56 E CB 2.026 31.672 29.700 -0.091 0.000 1.142 56 E HN 0.567 nan 8.360 nan 0.000 0.408 57 L N 4.052 124.981 121.223 -0.490 0.000 2.083 57 L HA -0.153 4.176 4.340 -0.019 0.000 0.209 57 L C 1.994 178.736 176.870 -0.213 0.000 1.083 57 L CA 2.650 57.220 54.840 -0.449 0.000 0.752 57 L CB -0.535 41.087 42.059 -0.729 0.000 0.899 57 L HN 0.756 nan 8.230 nan 0.000 0.433 58 S N -1.725 113.874 115.700 -0.169 0.000 2.399 58 S HA -0.191 4.268 4.470 -0.019 0.000 0.231 58 S C 1.693 176.254 174.600 -0.065 0.000 1.022 58 S CA 0.963 59.109 58.200 -0.089 0.000 0.983 58 S CB -0.876 62.283 63.200 -0.069 0.000 0.803 58 S HN 0.482 nan 8.310 nan 0.000 0.480 59 D N 1.996 122.354 120.400 -0.069 0.000 2.292 59 D HA -0.088 4.540 4.640 -0.019 0.000 0.205 59 D C 1.177 177.457 176.300 -0.033 0.000 0.994 59 D CA 0.959 54.933 54.000 -0.044 0.000 0.897 59 D CB -0.335 40.440 40.800 -0.042 0.000 0.907 59 D HN 0.481 nan 8.370 nan 0.000 0.467 60 L N -0.140 121.058 121.223 -0.042 0.000 2.741 60 L HA 0.144 4.473 4.340 -0.019 0.000 0.237 60 L C 0.725 177.587 176.870 -0.012 0.000 1.178 60 L CA -0.297 54.530 54.840 -0.021 0.000 0.973 60 L CB 0.113 42.159 42.059 -0.020 0.000 1.255 60 L HN -0.275 nan 8.230 nan 0.000 0.498 61 K N 0.581 120.972 120.400 -0.016 0.000 2.436 61 K HA 0.246 4.555 4.320 -0.019 0.000 0.275 61 K C 1.219 177.820 176.600 0.001 0.000 0.999 61 K CA 1.044 57.327 56.287 -0.007 0.000 0.980 61 K CB 0.573 33.068 32.500 -0.009 0.000 0.919 61 K HN 0.249 nan 8.250 nan 0.000 0.484 62 G N 2.386 111.190 108.800 0.007 0.000 2.258 62 G HA2 -0.255 3.694 3.960 -0.019 0.000 0.233 62 G HA3 -0.255 3.694 3.960 -0.019 0.000 0.233 62 G C -0.179 174.732 174.900 0.017 0.000 1.006 62 G CA -0.083 45.023 45.100 0.011 0.000 0.620 62 G HN 0.519 nan 8.290 nan 0.000 0.511 63 K N 0.570 120.982 120.400 0.021 0.000 2.208 63 K HA 0.581 4.889 4.320 -0.019 0.000 0.247 63 K C 0.584 177.207 176.600 0.039 0.000 0.953 63 K CA -0.259 56.047 56.287 0.033 0.000 0.837 63 K CB 1.802 34.324 32.500 0.037 0.000 1.131 63 K HN 0.285 nan 8.250 nan 0.000 0.431 64 G N 0.623 109.454 108.800 0.052 0.000 2.432 64 G HA2 0.370 4.319 3.960 -0.019 0.000 0.257 64 G HA3 0.370 4.319 3.960 -0.019 0.000 0.257 64 G C -0.744 174.196 174.900 0.067 0.000 1.238 64 G CA -0.367 44.766 45.100 0.056 0.000 0.838 64 G HN 0.274 nan 8.290 nan 0.000 0.547 65 V N 2.687 122.637 119.914 0.060 0.000 2.444 65 V HA 0.310 4.418 4.120 -0.019 0.000 0.294 65 V C -0.935 175.207 176.094 0.080 0.000 1.022 65 V CA -0.713 61.627 62.300 0.068 0.000 0.850 65 V CB 1.521 33.367 31.823 0.038 0.000 0.992 65 V HN 0.662 nan 8.190 nan 0.000 0.426 66 F N 6.742 126.653 119.950 -0.066 0.000 2.334 66 F HA 0.571 5.086 4.527 -0.019 0.000 0.365 66 F C -0.366 175.367 175.800 -0.112 0.000 1.124 66 F CA -0.732 57.209 58.000 -0.099 0.000 1.166 66 F CB 0.947 39.848 39.000 -0.166 0.000 1.355 66 F HN 0.410 nan 8.300 nan 0.000 0.532 67 L N 7.580 128.736 121.223 -0.112 0.000 2.272 67 L HA 0.362 4.691 4.340 -0.019 0.000 0.284 67 L C -0.710 176.095 176.870 -0.108 0.000 1.045 67 L CA 0.013 54.802 54.840 -0.085 0.000 0.842 67 L CB 0.227 42.250 42.059 -0.060 0.000 1.224 67 L HN 0.584 nan 8.230 nan 0.000 0.430 68 N N 4.826 123.467 118.700 -0.097 0.000 2.424 68 N HA 0.274 5.002 4.740 -0.019 0.000 0.271 68 N C -1.462 174.034 175.510 -0.023 0.000 0.985 68 N CA -0.425 52.644 53.050 0.031 0.000 0.921 68 N CB 0.737 39.327 38.487 0.172 0.000 1.149 68 N HN 0.337 nan 8.380 nan 0.000 0.492 69 F N 4.493 124.557 119.950 0.189 0.000 2.410 69 F HA 0.491 5.006 4.527 -0.019 0.000 0.349 69 F C 0.412 176.331 175.800 0.199 0.000 1.117 69 F CA -0.465 57.628 58.000 0.155 0.000 1.104 69 F CB 0.696 39.740 39.000 0.073 0.000 1.122 69 F HN 0.369 nan 8.300 nan 0.000 0.483 70 W N 1.901 123.201 121.300 0.001 0.000 3.025 70 W HA 0.824 5.473 4.660 -0.017 0.000 0.343 70 W C -1.331 174.871 176.519 -0.528 0.000 1.246 70 W CA -1.813 55.381 57.345 -0.252 0.000 1.178 70 W CB 1.325 30.647 29.460 -0.229 0.000 1.463 70 W HN 0.771 nan 8.180 nan 0.000 0.578 71 G N -0.278 107.874 108.800 -1.081 0.000 2.690 71 G HA2 0.421 4.369 3.960 -0.019 0.000 0.293 71 G HA3 0.421 4.369 3.960 -0.019 0.000 0.293 71 G C 0.386 174.515 174.900 -1.284 0.000 1.399 71 G CA -0.004 44.001 45.100 -1.825 0.000 0.890 71 G HN 0.880 nan 8.290 nan 0.000 0.485 72 T N -2.547 111.444 114.554 -0.939 0.000 2.946 72 T HA -0.156 4.183 4.350 -0.019 0.000 0.271 72 T C 1.666 176.304 174.700 -0.104 0.000 1.104 72 T CA 2.020 63.825 62.100 -0.490 0.000 1.114 72 T CB -0.387 68.459 68.868 -0.037 0.000 0.867 72 T HN 0.845 nan 8.240 nan 0.000 0.513 73 W N 0.568 121.826 121.300 -0.070 0.000 3.256 73 W HA 0.516 5.165 4.660 -0.018 0.000 0.269 73 W C -0.231 176.282 176.519 -0.010 0.000 1.310 73 W CA -1.661 55.676 57.345 -0.013 0.000 1.673 73 W CB -0.898 28.544 29.460 -0.031 0.000 1.115 73 W HN 0.086 nan 8.180 nan 0.000 0.686 74 C N 3.841 122.950 119.300 -0.319 0.000 2.281 74 C HA 0.192 4.641 4.460 -0.019 0.000 0.336 74 C C 1.797 176.742 174.990 -0.076 0.000 1.217 74 C CA -0.640 58.287 59.018 -0.152 0.000 1.730 74 C CB 0.263 27.846 27.740 -0.262 0.000 2.338 74 C HN 0.337 nan 8.230 nan 0.000 0.521 75 E N 3.082 123.283 120.200 0.001 0.000 2.110 75 E HA -0.132 4.207 4.350 -0.019 0.000 0.193 75 E C -0.454 176.109 176.600 -0.061 0.000 0.988 75 E CA 1.506 57.896 56.400 -0.016 0.000 0.804 75 E CB -1.164 28.548 29.700 0.019 0.000 0.745 75 E HN 0.597 nan 8.360 nan 0.000 0.458 76 P HA -0.117 nan 4.420 nan 0.000 0.217 76 P C 1.203 178.433 177.300 -0.116 0.000 1.148 76 P CA 1.031 64.102 63.100 -0.049 0.000 0.828 76 P CB -0.078 31.619 31.700 -0.004 0.000 0.783 77 C N -0.833 118.355 119.300 -0.187 0.000 2.432 77 C HA -0.038 4.411 4.460 -0.019 0.000 0.280 77 C C 2.388 177.163 174.990 -0.359 0.000 1.353 77 C CA 0.619 59.419 59.018 -0.364 0.000 1.766 77 C CB -1.349 26.001 27.740 -0.651 0.000 1.924 77 C HN 0.303 nan 8.230 nan 0.000 0.509 78 K N 0.728 120.929 120.400 -0.332 0.000 2.211 78 K HA -0.135 4.173 4.320 -0.019 0.000 0.203 78 K C 2.122 178.478 176.600 -0.407 0.000 1.050 78 K CA 1.037 56.930 56.287 -0.657 0.000 0.945 78 K CB -0.053 32.081 32.500 -0.610 0.000 0.732 78 K HN 0.464 nan 8.250 nan 0.000 0.451 79 K N 0.883 121.109 120.400 -0.290 0.000 2.128 79 K HA -0.058 4.251 4.320 -0.019 0.000 0.202 79 K C 1.502 177.743 176.600 -0.599 0.000 1.050 79 K CA 0.947 57.016 56.287 -0.363 0.000 0.966 79 K CB 0.353 32.721 32.500 -0.221 0.000 0.759 79 K HN 0.054 nan 8.250 nan 0.000 0.454 80 E N -0.480 119.549 120.200 -0.286 0.000 2.170 80 E HA -0.066 4.273 4.350 -0.019 0.000 0.191 80 E C 1.633 178.311 176.600 0.130 0.000 0.981 80 E CA 0.416 56.766 56.400 -0.084 0.000 0.830 80 E CB 0.070 29.838 29.700 0.113 0.000 0.775 80 E HN 0.132 nan 8.360 nan 0.000 0.470 81 F N 0.965 120.850 119.950 -0.109 0.000 2.095 81 F HA -0.077 4.438 4.527 -0.021 0.000 0.298 81 F C -0.723 175.131 175.800 0.089 0.000 1.104 81 F CA 0.465 58.484 58.000 0.032 0.000 1.232 81 F CB -1.834 37.204 39.000 0.064 0.000 0.987 81 F HN 0.044 nan 8.300 nan 0.000 0.475 82 P HA -0.207 nan 4.420 nan 0.000 0.216 82 P C 1.533 178.948 177.300 0.192 0.000 1.150 82 P CA 1.634 64.808 63.100 0.124 0.000 0.843 82 P CB -0.284 31.436 31.700 0.034 0.000 0.787 83 Y N -1.183 119.180 120.300 0.104 0.000 2.145 83 Y HA -0.118 4.424 4.550 -0.014 0.000 0.286 83 Y C 2.496 178.398 175.900 0.003 0.000 1.145 83 Y CA 0.649 58.782 58.100 0.055 0.000 1.148 83 Y CB -1.726 36.758 38.460 0.041 0.000 0.981 83 Y HN -0.053 nan 8.280 nan 0.000 0.507 84 M N -0.466 119.190 119.600 0.093 0.000 2.086 84 M HA -0.199 4.270 4.480 -0.019 0.000 0.261 84 M C 2.519 178.789 176.300 -0.051 0.000 1.067 84 M CA 1.887 57.049 55.300 -0.230 0.000 1.116 84 M CB -0.602 31.597 32.600 -0.667 0.000 1.348 84 M HN 0.234 nan 8.290 nan 0.000 0.407 85 A N 0.384 123.324 122.820 0.200 0.000 1.908 85 A HA -0.219 4.089 4.320 -0.019 0.000 0.218 85 A C 1.908 179.644 177.584 0.253 0.000 1.181 85 A CA 2.357 54.586 52.037 0.320 0.000 0.627 85 A CB -0.960 18.184 19.000 0.240 0.000 0.818 85 A HN 0.519 nan 8.150 nan 0.000 0.445 86 N N -0.837 117.987 118.700 0.206 0.000 2.171 86 N HA -0.113 4.615 4.740 -0.019 0.000 0.184 86 N C 1.875 177.506 175.510 0.201 0.000 1.021 86 N CA 1.390 54.550 53.050 0.183 0.000 0.854 86 N CB -0.163 38.433 38.487 0.181 0.000 0.994 86 N HN 0.383 nan 8.380 nan 0.000 0.426 87 Q N -0.968 118.967 119.800 0.225 0.000 2.187 87 Q HA -0.072 4.256 4.340 -0.019 0.000 0.199 87 Q C 1.447 177.718 176.000 0.452 0.000 0.957 87 Q CA 0.651 56.663 55.803 0.350 0.000 0.857 87 Q CB -0.498 28.414 28.738 0.290 0.000 0.929 87 Q HN 0.527 nan 8.270 nan 0.000 0.453 88 Y N 2.128 122.508 120.300 0.134 0.000 2.274 88 Y HA -0.186 4.352 4.550 -0.020 0.000 0.290 88 Y C 1.819 177.791 175.900 0.119 0.000 1.145 88 Y CA 1.267 59.432 58.100 0.108 0.000 1.203 88 Y CB 0.087 38.574 38.460 0.044 0.000 0.984 88 Y HN 0.006 nan 8.280 nan 0.000 0.533 89 K N -1.402 119.079 120.400 0.135 0.000 2.103 89 K HA -0.262 4.047 4.320 -0.019 0.000 0.207 89 K C 1.911 178.496 176.600 -0.025 0.000 1.048 89 K CA 1.800 58.093 56.287 0.010 0.000 0.930 89 K CB -0.338 32.200 32.500 0.063 0.000 0.716 89 K HN 0.430 nan 8.250 nan 0.000 0.444 90 H N -0.790 118.238 119.070 -0.069 0.000 2.415 90 H HA 0.045 4.592 4.556 -0.014 0.000 0.297 90 H C 1.299 176.450 175.328 -0.296 0.000 1.048 90 H CA 1.271 57.186 56.048 -0.222 0.000 1.365 90 H CB 0.136 29.686 29.762 -0.353 0.000 1.421 90 H HN 0.064 nan 8.280 nan 0.000 0.533 91 F N 0.423 120.266 119.950 -0.179 0.000 2.569 91 F HA 0.159 4.673 4.527 -0.022 0.000 0.295 91 F C 2.382 178.049 175.800 -0.221 0.000 1.115 91 F CA 0.418 58.289 58.000 -0.214 0.000 1.450 91 F CB -0.010 38.973 39.000 -0.028 0.000 1.107 91 F HN 0.075 nan 8.300 nan 0.000 0.563 92 K N 0.759 121.030 120.400 -0.215 0.000 2.077 92 K HA -0.255 4.054 4.320 -0.019 0.000 0.213 92 K C 2.028 178.509 176.600 -0.199 0.000 1.051 92 K CA 2.107 58.175 56.287 -0.364 0.000 0.929 92 K CB -0.259 31.787 32.500 -0.757 0.000 0.715 92 K HN 0.303 nan 8.250 nan 0.000 0.451 93 S N -0.555 115.007 115.700 -0.230 0.000 2.575 93 S HA 0.059 4.517 4.470 -0.019 0.000 0.215 93 S C 1.202 175.697 174.600 -0.175 0.000 0.966 93 S CA -0.189 57.903 58.200 -0.180 0.000 0.911 93 S CB 0.375 63.465 63.200 -0.184 0.000 0.780 93 S HN 0.266 nan 8.310 nan 0.000 0.514 94 Q N 1.043 120.720 119.800 -0.204 0.000 2.403 94 Q HA 0.229 4.557 4.340 -0.019 0.000 0.203 94 Q C 1.233 177.227 176.000 -0.011 0.000 0.932 94 Q CA 0.599 56.332 55.803 -0.117 0.000 0.945 94 Q CB -0.032 28.633 28.738 -0.122 0.000 1.045 94 Q HN 0.810 nan 8.270 nan 0.000 0.511 95 G N 0.645 109.441 108.800 -0.007 0.000 2.160 95 G HA2 -0.235 3.714 3.960 -0.019 0.000 0.244 95 G HA3 -0.235 3.714 3.960 -0.019 0.000 0.244 95 G C 0.001 174.942 174.900 0.069 0.000 1.022 95 G CA 0.192 45.308 45.100 0.026 0.000 0.741 95 G HN 0.221 nan 8.290 nan 0.000 0.508 96 V N 0.100 120.079 119.914 0.109 0.000 2.439 96 V HA 0.667 4.775 4.120 -0.019 0.000 0.282 96 V C 0.273 176.478 176.094 0.186 0.000 1.039 96 V CA -0.513 61.871 62.300 0.140 0.000 0.913 96 V CB 1.810 33.729 31.823 0.160 0.000 0.983 96 V HN 0.435 nan 8.190 nan 0.000 0.460 97 E N 3.875 124.172 120.200 0.161 0.000 2.183 97 E HA 0.571 4.909 4.350 -0.019 0.000 0.271 97 E C -1.018 175.633 176.600 0.086 0.000 0.919 97 E CA -0.456 56.056 56.400 0.187 0.000 0.781 97 E CB 1.524 31.299 29.700 0.124 0.000 1.140 97 E HN 0.560 nan 8.360 nan 0.000 0.402 98 I N 3.670 124.199 120.570 -0.069 0.000 2.396 98 I HA 0.295 4.454 4.170 -0.019 0.000 0.292 98 I C -0.682 175.369 176.117 -0.110 0.000 0.999 98 I CA -0.947 60.217 61.300 -0.227 0.000 1.310 98 I CB 1.458 39.005 38.000 -0.757 0.000 1.404 98 I HN 0.261 nan 8.210 nan 0.000 0.496 99 V N 6.184 126.071 119.914 -0.045 0.000 2.325 99 V HA 0.416 4.525 4.120 -0.019 0.000 0.280 99 V C 0.251 176.328 176.094 -0.028 0.000 1.016 99 V CA -0.659 61.638 62.300 -0.006 0.000 0.818 99 V CB 1.298 33.146 31.823 0.041 0.000 1.019 99 V HN 0.818 nan 8.190 nan 0.000 0.434 100 A N 5.088 127.924 122.820 0.027 0.000 2.343 100 A HA 0.631 4.940 4.320 -0.019 0.000 0.305 100 A C -0.132 177.640 177.584 0.313 0.000 1.308 100 A CA -0.287 51.832 52.037 0.137 0.000 0.949 100 A CB 0.334 19.371 19.000 0.062 0.000 1.148 100 A HN 0.652 nan 8.150 nan 0.000 0.545 101 V N 5.195 125.160 119.914 0.085 0.000 2.372 101 V HA 0.068 4.177 4.120 -0.019 0.000 0.261 101 V C 0.755 176.793 176.094 -0.093 0.000 1.055 101 V CA -0.674 61.562 62.300 -0.106 0.000 0.930 101 V CB 0.420 31.856 31.823 -0.646 0.000 1.031 101 V HN 0.925 nan 8.190 nan 0.000 0.479 102 N N 4.169 122.745 118.700 -0.207 0.000 2.497 102 N HA 0.091 4.820 4.740 -0.019 0.000 0.271 102 N C -0.397 174.858 175.510 -0.425 0.000 1.142 102 N CA -0.316 52.250 53.050 -0.807 0.000 0.965 102 N CB 1.739 39.780 38.487 -0.743 0.000 1.077 102 N HN 0.401 nan 8.380 nan 0.000 0.462 103 V N 3.787 123.439 119.914 -0.437 0.000 2.222 103 V HA 0.278 4.387 4.120 -0.019 0.000 0.253 103 V C 1.384 177.464 176.094 -0.024 0.000 1.210 103 V CA 0.388 62.622 62.300 -0.110 0.000 1.079 103 V CB -0.200 31.643 31.823 0.034 0.000 1.265 103 V HN 1.015 nan 8.190 nan 0.000 0.494 104 G N 3.359 112.130 108.800 -0.049 0.000 2.175 104 G HA2 -0.198 3.751 3.960 -0.019 0.000 0.244 104 G HA3 -0.198 3.751 3.960 -0.019 0.000 0.244 104 G C 0.052 174.953 174.900 0.002 0.000 0.982 104 G CA -0.007 45.092 45.100 -0.002 0.000 0.641 104 G HN 0.577 nan 8.290 nan 0.000 0.527 105 E N 0.835 121.015 120.200 -0.034 0.000 2.283 105 E HA 0.531 4.870 4.350 -0.019 0.000 0.267 105 E C 0.896 177.494 176.600 -0.002 0.000 1.045 105 E CA 0.013 56.407 56.400 -0.009 0.000 0.884 105 E CB 1.029 30.701 29.700 -0.046 0.000 1.106 105 E HN 0.485 nan 8.360 nan 0.000 0.408 106 S N 0.848 116.566 115.700 0.029 0.000 2.579 106 S HA -0.002 4.457 4.470 -0.019 0.000 0.275 106 S C 1.011 175.654 174.600 0.071 0.000 1.345 106 S CA -0.423 57.804 58.200 0.046 0.000 1.031 106 S CB 1.299 64.531 63.200 0.053 0.000 0.892 106 S HN 0.672 nan 8.310 nan 0.000 0.529 107 K N 1.188 121.642 120.400 0.090 0.000 2.127 107 K HA -0.179 4.129 4.320 -0.019 0.000 0.208 107 K C 1.540 178.275 176.600 0.225 0.000 1.047 107 K CA 2.021 58.401 56.287 0.156 0.000 0.927 107 K CB -0.465 32.129 32.500 0.156 0.000 0.716 107 K HN 0.751 nan 8.250 nan 0.000 0.450 108 I N 0.460 121.123 120.570 0.155 0.000 2.286 108 I HA -0.134 4.024 4.170 -0.019 0.000 0.245 108 I C 2.284 178.509 176.117 0.179 0.000 1.104 108 I CA 1.145 62.539 61.300 0.156 0.000 1.397 108 I CB -0.344 37.707 38.000 0.085 0.000 1.072 108 I HN 0.213 nan 8.210 nan 0.000 0.417 109 A N 0.157 123.066 122.820 0.148 0.000 1.933 109 A HA -0.142 4.167 4.320 -0.019 0.000 0.218 109 A C 2.436 180.153 177.584 0.222 0.000 1.175 109 A CA 1.886 54.022 52.037 0.165 0.000 0.628 109 A CB -0.970 18.102 19.000 0.121 0.000 0.814 109 A HN 0.242 nan 8.150 nan 0.000 0.444 110 V N -0.698 119.331 119.914 0.190 0.000 2.307 110 V HA -0.226 3.883 4.120 -0.019 0.000 0.245 110 V C 2.405 178.667 176.094 0.279 0.000 1.045 110 V CA 1.926 64.365 62.300 0.232 0.000 1.024 110 V CB -1.051 30.846 31.823 0.123 0.000 0.651 110 V HN 0.647 nan 8.190 nan 0.000 0.449 111 H N 0.560 119.741 119.070 0.186 0.000 2.387 111 H HA -0.147 4.398 4.556 -0.019 0.000 0.299 111 H C 2.316 177.739 175.328 0.159 0.000 1.099 111 H CA 2.081 58.218 56.048 0.149 0.000 1.315 111 H CB -0.214 29.604 29.762 0.093 0.000 1.380 111 H HN 0.576 nan 8.280 nan 0.000 0.513 112 N N -0.118 118.759 118.700 0.296 0.000 2.120 112 N HA -0.163 4.565 4.740 -0.019 0.000 0.188 112 N C 1.759 177.412 175.510 0.238 0.000 1.024 112 N CA 0.925 54.106 53.050 0.218 0.000 0.852 112 N CB -0.221 38.382 38.487 0.194 0.000 1.003 112 N HN 0.122 nan 8.380 nan 0.000 0.424 113 F N 1.379 121.457 119.950 0.214 0.000 2.186 113 F HA 0.016 4.532 4.527 -0.019 0.000 0.299 113 F C 2.190 178.146 175.800 0.260 0.000 1.090 113 F CA 1.062 59.245 58.000 0.304 0.000 1.307 113 F CB -0.050 39.178 39.000 0.381 0.000 1.019 113 F HN -0.042 nan 8.300 nan 0.000 0.489 114 M N 0.025 119.858 119.600 0.387 0.000 2.117 114 M HA -0.228 4.240 4.480 -0.019 0.000 0.262 114 M C 2.269 178.585 176.300 0.028 0.000 1.065 114 M CA 2.004 57.401 55.300 0.162 0.000 1.114 114 M CB -0.407 32.210 32.600 0.027 0.000 1.361 114 M HN 0.021 nan 8.290 nan 0.000 0.408 115 K N -0.285 120.133 120.400 0.029 0.000 2.057 115 K HA -0.096 4.212 4.320 -0.019 0.000 0.206 115 K C 1.987 178.497 176.600 -0.150 0.000 1.050 115 K CA 1.656 57.922 56.287 -0.034 0.000 0.935 115 K CB -0.053 32.450 32.500 0.005 0.000 0.715 115 K HN 0.083 nan 8.250 nan 0.000 0.439 116 S N -0.526 115.020 115.700 -0.258 0.000 2.383 116 S HA -0.068 4.390 4.470 -0.019 0.000 0.227 116 S C 0.473 174.487 174.600 -0.977 0.000 1.026 116 S CA 0.871 58.695 58.200 -0.627 0.000 0.981 116 S CB -0.122 62.614 63.200 -0.773 0.000 0.818 116 S HN 0.383 nan 8.310 nan 0.000 0.472 117 Y N 0.710 120.854 120.300 -0.259 0.000 2.720 117 Y HA 0.402 4.940 4.550 -0.020 0.000 0.277 117 Y C 1.241 177.083 175.900 -0.097 0.000 1.144 117 Y CA -0.667 57.307 58.100 -0.209 0.000 1.221 117 Y CB -0.140 38.118 38.460 -0.337 0.000 1.163 117 Y HN 0.174 nan 8.280 nan 0.000 0.537 118 G N 1.248 110.015 108.800 -0.055 0.000 2.369 118 G HA2 -0.254 3.695 3.960 -0.019 0.000 0.286 118 G HA3 -0.254 3.695 3.960 -0.019 0.000 0.286 118 G C -0.216 174.640 174.900 -0.074 0.000 0.938 118 G CA 0.142 45.214 45.100 -0.047 0.000 1.271 118 G HN 0.205 nan 8.290 nan 0.000 0.488 119 V N 1.446 121.251 119.914 -0.182 0.000 2.530 119 V HA 0.336 4.444 4.120 -0.019 0.000 0.282 119 V C 0.995 176.810 176.094 -0.465 0.000 1.048 119 V CA 0.199 62.174 62.300 -0.541 0.000 0.997 119 V CB 1.561 32.909 31.823 -0.791 0.000 0.987 119 V HN 0.788 nan 8.190 nan 0.000 0.477 120 N N 3.418 121.846 118.700 -0.454 0.000 2.197 120 N HA 0.125 4.853 4.740 -0.019 0.000 0.228 120 N C -0.541 174.958 175.510 -0.018 0.000 1.212 120 N CA -0.300 52.682 53.050 -0.114 0.000 0.883 120 N CB 0.336 38.875 38.487 0.088 0.000 1.107 120 N HN 0.462 nan 8.380 nan 0.000 0.519 121 F N -1.000 118.834 119.950 -0.193 0.000 2.598 121 F HA 0.852 5.367 4.527 -0.020 0.000 0.327 121 F C -2.777 172.860 175.800 -0.272 0.000 1.057 121 F CA -3.152 54.599 58.000 -0.415 0.000 0.957 121 F CB -0.150 38.263 39.000 -0.978 0.000 1.278 121 F HN -0.326 nan 8.300 nan 0.000 0.484 122 P HA 0.210 nan 4.420 nan 0.000 0.263 122 P C -1.030 176.311 177.300 0.070 0.000 1.195 122 P CA -0.039 63.081 63.100 0.034 0.000 0.762 122 P CB 0.928 32.659 31.700 0.051 0.000 0.799 123 V N 4.817 124.754 119.914 0.038 0.000 2.487 123 V HA 0.409 4.518 4.120 -0.019 0.000 0.298 123 V C 0.423 176.584 176.094 0.112 0.000 1.028 123 V CA -0.670 61.700 62.300 0.116 0.000 0.860 123 V CB 1.999 33.892 31.823 0.116 0.000 0.991 123 V HN 0.400 nan 8.190 nan 0.000 0.427 124 V N 3.272 123.265 119.914 0.132 0.000 3.096 124 V HA 0.707 4.816 4.120 -0.019 0.000 0.319 124 V C -0.595 175.533 176.094 0.057 0.000 1.103 124 V CA -1.005 61.350 62.300 0.092 0.000 1.016 124 V CB 2.097 33.982 31.823 0.104 0.000 1.090 124 V HN 0.632 nan 8.190 nan 0.000 0.449 125 L N 1.683 122.927 121.223 0.034 0.000 2.324 125 L HA 0.466 4.795 4.340 -0.019 0.000 0.274 125 L C -0.634 176.229 176.870 -0.012 0.000 1.012 125 L CA -0.246 54.594 54.840 -0.000 0.000 0.859 125 L CB 1.161 43.232 42.059 0.021 0.000 1.224 125 L HN 0.766 nan 8.230 nan 0.000 0.429 126 D N 1.539 121.911 120.400 -0.046 0.000 2.558 126 D HA 0.020 4.649 4.640 -0.019 0.000 0.221 126 D C 1.550 177.839 176.300 -0.019 0.000 1.143 126 D CA -0.108 53.870 54.000 -0.036 0.000 1.010 126 D CB 0.793 41.569 40.800 -0.041 0.000 1.068 126 D HN 0.612 nan 8.370 nan 0.000 0.511 127 T N -0.359 114.193 114.554 -0.005 0.000 2.788 127 T HA -0.233 4.106 4.350 -0.019 0.000 0.268 127 T C 1.067 175.768 174.700 0.002 0.000 1.044 127 T CA 1.330 63.430 62.100 0.000 0.000 1.139 127 T CB -0.113 68.761 68.868 0.011 0.000 0.867 127 T HN 0.325 nan 8.240 nan 0.000 0.454 128 D N 0.199 120.601 120.400 0.004 0.000 2.363 128 D HA 0.161 4.790 4.640 -0.019 0.000 0.214 128 D C 0.850 177.150 176.300 0.000 0.000 1.093 128 D CA -0.485 53.517 54.000 0.003 0.000 0.837 128 D CB -0.442 40.362 40.800 0.006 0.000 0.948 128 D HN 0.476 nan 8.370 nan 0.000 0.507 129 R N -0.561 119.940 120.500 0.001 0.000 3.878 129 R HA -0.230 4.098 4.340 -0.019 0.000 0.330 129 R C 0.901 177.197 176.300 -0.006 0.000 1.186 129 R CA 1.006 57.107 56.100 0.001 0.000 0.885 129 R CB -2.311 27.991 30.300 0.002 0.000 1.377 129 R HN 0.332 nan 8.270 nan 0.000 0.523 130 Q N -0.111 119.688 119.800 -0.002 0.000 2.245 130 Q HA -0.022 4.307 4.340 -0.019 0.000 0.201 130 Q C 1.876 177.878 176.000 0.003 0.000 0.955 130 Q CA 1.482 57.285 55.803 0.001 0.000 0.870 130 Q CB 0.314 29.060 28.738 0.013 0.000 0.945 130 Q HN 0.309 nan 8.270 nan 0.000 0.461 131 V N 1.034 120.945 119.914 -0.005 0.000 2.358 131 V HA -0.244 3.865 4.120 -0.019 0.000 0.246 131 V C 2.172 178.283 176.094 0.027 0.000 1.047 131 V CA 1.324 63.621 62.300 -0.004 0.000 1.035 131 V CB -0.518 31.158 31.823 -0.245 0.000 0.658 131 V HN 0.311 nan 8.190 nan 0.000 0.452 132 L N 0.564 121.763 121.223 -0.040 0.000 2.043 132 L HA -0.234 4.094 4.340 -0.019 0.000 0.212 132 L C 2.118 178.875 176.870 -0.190 0.000 1.075 132 L CA 2.241 56.924 54.840 -0.263 0.000 0.752 132 L CB -0.720 41.262 42.059 -0.129 0.000 0.891 132 L HN 0.319 nan 8.230 nan 0.000 0.432 133 D N -0.255 120.094 120.400 -0.086 0.000 2.183 133 D HA -0.089 4.540 4.640 -0.019 0.000 0.203 133 D C 2.230 178.488 176.300 -0.070 0.000 0.969 133 D CA 1.257 55.217 54.000 -0.067 0.000 0.842 133 D CB -0.168 40.607 40.800 -0.042 0.000 0.957 133 D HN 0.531 nan 8.370 nan 0.000 0.484 134 A N 0.146 122.937 122.820 -0.049 0.000 1.940 134 A HA -0.202 4.107 4.320 -0.019 0.000 0.219 134 A C 1.695 179.136 177.584 -0.238 0.000 1.176 134 A CA 1.109 53.090 52.037 -0.094 0.000 0.631 134 A CB -0.841 18.149 19.000 -0.017 0.000 0.814 134 A HN 0.252 nan 8.150 nan 0.000 0.446 135 Y N -1.110 119.037 120.300 -0.255 0.000 2.466 135 Y HA 0.150 4.689 4.550 -0.019 0.000 0.272 135 Y C 0.661 176.441 175.900 -0.200 0.000 1.169 135 Y CA 0.261 58.145 58.100 -0.359 0.000 1.285 135 Y CB 0.175 38.216 38.460 -0.699 0.000 1.078 135 Y HN 0.497 nan 8.280 nan 0.000 0.523 136 D N -0.018 120.338 120.400 -0.073 0.000 2.708 136 D HA -0.176 4.453 4.640 -0.019 0.000 0.236 136 D C -0.912 175.388 176.300 -0.001 0.000 1.146 136 D CA 0.275 54.254 54.000 -0.036 0.000 0.662 136 D CB -1.120 39.668 40.800 -0.021 0.000 1.059 136 D HN -0.031 nan 8.370 nan 0.000 0.428 137 V N 1.033 120.907 119.914 -0.067 0.000 2.530 137 V HA 0.373 4.482 4.120 -0.019 0.000 0.282 137 V C 1.376 177.450 176.094 -0.034 0.000 1.048 137 V CA 0.559 62.827 62.300 -0.054 0.000 0.997 137 V CB 1.698 33.358 31.823 -0.272 0.000 0.987 137 V HN 0.323 nan 8.190 nan 0.000 0.477 138 S N 4.468 120.168 115.700 -0.000 0.000 2.942 138 S HA 0.270 4.728 4.470 -0.019 0.000 0.220 138 S C -1.902 172.719 174.600 0.034 0.000 0.945 138 S CA -0.032 58.175 58.200 0.010 0.000 0.851 138 S CB -0.499 62.704 63.200 0.005 0.000 0.820 138 S HN 0.711 nan 8.310 nan 0.000 0.624 139 P HA 0.464 nan 4.420 nan 0.000 0.279 139 P C -1.267 176.076 177.300 0.070 0.000 1.239 139 P CA -0.043 63.088 63.100 0.051 0.000 0.789 139 P CB 0.541 32.260 31.700 0.032 0.000 0.933 140 L N 4.194 125.481 121.223 0.106 0.000 2.346 140 L HA 0.507 4.835 4.340 -0.019 0.000 0.276 140 L C -1.972 174.940 176.870 0.070 0.000 1.006 140 L CA -2.087 52.817 54.840 0.106 0.000 0.817 140 L CB 2.110 44.252 42.059 0.139 0.000 1.272 140 L HN 0.317 nan 8.230 nan 0.000 0.421 141 P HA 0.264 nan 4.420 nan 0.000 0.274 141 P C -0.931 176.426 177.300 0.095 0.000 1.237 141 P CA -0.257 62.903 63.100 0.100 0.000 0.793 141 P CB 1.371 33.133 31.700 0.105 0.000 0.977 142 T N 0.597 115.235 114.554 0.140 0.000 2.916 142 T HA 0.420 4.759 4.350 -0.019 0.000 0.298 142 T C -0.679 174.056 174.700 0.058 0.000 1.031 142 T CA -0.296 61.825 62.100 0.036 0.000 0.993 142 T CB 1.297 70.171 68.868 0.010 0.000 1.045 142 T HN 0.292 nan 8.240 nan 0.000 0.454 143 T N 3.141 117.593 114.554 -0.171 0.000 2.807 143 T HA 0.610 4.948 4.350 -0.019 0.000 0.279 143 T C -0.919 173.502 174.700 -0.465 0.000 0.993 143 T CA -0.447 61.490 62.100 -0.271 0.000 0.970 143 T CB 0.328 68.925 68.868 -0.451 0.000 0.950 143 T HN 0.321 nan 8.240 nan 0.000 0.441 144 F N 2.624 122.448 119.950 -0.211 0.000 2.411 144 F HA 0.463 4.979 4.527 -0.018 0.000 0.352 144 F C 0.200 175.842 175.800 -0.263 0.000 1.123 144 F CA -1.175 56.733 58.000 -0.153 0.000 1.044 144 F CB 0.903 39.921 39.000 0.031 0.000 1.135 144 F HN 0.238 nan 8.300 nan 0.000 0.461 145 L N 5.743 126.880 121.223 -0.143 0.000 2.268 145 L HA 0.433 4.762 4.340 -0.019 0.000 0.289 145 L C -0.495 176.365 176.870 -0.018 0.000 1.064 145 L CA -0.223 54.518 54.840 -0.166 0.000 0.824 145 L CB 0.398 42.304 42.059 -0.256 0.000 1.202 145 L HN 0.535 nan 8.230 nan 0.000 0.433 146 I N 3.720 124.300 120.570 0.016 0.000 2.354 146 I HA 0.210 4.369 4.170 -0.019 0.000 0.292 146 I C 0.151 176.289 176.117 0.035 0.000 0.989 146 I CA -0.627 60.703 61.300 0.051 0.000 1.188 146 I CB 1.581 39.624 38.000 0.073 0.000 1.342 146 I HN 0.611 nan 8.210 nan 0.000 0.457 147 N N 7.003 125.723 118.700 0.033 0.000 2.408 147 N HA 0.314 5.042 4.740 -0.019 0.000 0.260 147 N C -2.270 173.256 175.510 0.028 0.000 1.242 147 N CA -2.002 51.066 53.050 0.029 0.000 0.959 147 N CB 0.057 38.559 38.487 0.026 0.000 1.201 147 N HN 0.148 nan 8.380 nan 0.000 0.511 148 P HA -0.131 nan 4.420 nan 0.000 0.218 148 P C 0.181 177.491 177.300 0.017 0.000 1.146 148 P CA 1.485 64.598 63.100 0.022 0.000 0.820 148 P CB 0.156 31.870 31.700 0.023 0.000 0.778 149 E N -1.856 118.354 120.200 0.017 0.000 2.502 149 E HA 0.206 4.545 4.350 -0.019 0.000 0.194 149 E C 1.347 177.955 176.600 0.012 0.000 1.062 149 E CA 0.650 57.058 56.400 0.013 0.000 0.867 149 E CB -0.825 28.883 29.700 0.013 0.000 0.888 149 E HN 0.130 nan 8.360 nan 0.000 0.510 150 G N 0.925 109.735 108.800 0.017 0.000 2.149 150 G HA2 -0.256 3.693 3.960 -0.019 0.000 0.235 150 G HA3 -0.256 3.693 3.960 -0.019 0.000 0.235 150 G C -0.154 174.765 174.900 0.031 0.000 1.018 150 G CA -0.028 45.084 45.100 0.020 0.000 0.728 150 G HN 0.045 nan 8.290 nan 0.000 0.508 151 K N 0.162 120.582 120.400 0.034 0.000 2.156 151 K HA 0.612 4.920 4.320 -0.019 0.000 0.254 151 K C 0.321 176.957 176.600 0.060 0.000 0.950 151 K CA -0.897 55.414 56.287 0.040 0.000 0.849 151 K CB 2.526 35.044 32.500 0.029 0.000 1.100 151 K HN 0.072 nan 8.250 nan 0.000 0.434 152 V N 3.012 122.976 119.914 0.084 0.000 2.470 152 V HA -0.020 4.089 4.120 -0.019 0.000 0.276 152 V C 1.417 177.550 176.094 0.066 0.000 1.040 152 V CA -0.073 62.299 62.300 0.121 0.000 1.008 152 V CB 0.747 32.692 31.823 0.203 0.000 0.990 152 V HN 0.696 nan 8.190 nan 0.000 0.477 153 V N 2.012 121.946 119.914 0.032 0.000 3.621 153 V HA 0.456 4.565 4.120 -0.019 0.000 0.263 153 V C 0.430 176.502 176.094 -0.037 0.000 1.272 153 V CA 0.445 62.746 62.300 0.001 0.000 1.080 153 V CB -0.216 31.605 31.823 -0.002 0.000 0.816 153 V HN 0.759 nan 8.190 nan 0.000 0.451 154 K N -0.077 120.279 120.400 -0.075 0.000 2.572 154 K HA 0.626 4.935 4.320 -0.019 0.000 0.263 154 K C -2.032 174.425 176.600 -0.239 0.000 0.932 154 K CA -0.483 55.707 56.287 -0.162 0.000 0.838 154 K CB 2.763 35.114 32.500 -0.249 0.000 1.366 154 K HN -0.042 nan 8.250 nan 0.000 0.425 155 V N 3.510 123.257 119.914 -0.278 0.000 2.448 155 V HA 0.512 4.621 4.120 -0.019 0.000 0.295 155 V C -0.741 175.106 176.094 -0.411 0.000 1.025 155 V CA -0.839 61.181 62.300 -0.466 0.000 0.859 155 V CB 1.556 33.121 31.823 -0.431 0.000 0.988 155 V HN 0.509 nan 8.190 nan 0.000 0.431 156 V N 4.058 123.695 119.914 -0.462 0.000 2.448 156 V HA 0.662 4.771 4.120 -0.019 0.000 0.295 156 V C 0.116 176.088 176.094 -0.204 0.000 1.025 156 V CA -0.082 62.035 62.300 -0.306 0.000 0.859 156 V CB 2.013 33.621 31.823 -0.359 0.000 0.988 156 V HN 0.980 nan 8.190 nan 0.000 0.431 157 T N 3.074 117.561 114.554 -0.112 0.000 2.888 157 T HA 0.804 5.142 4.350 -0.019 0.000 0.288 157 T C 0.164 174.866 174.700 0.003 0.000 1.063 157 T CA 0.694 62.763 62.100 -0.052 0.000 1.010 157 T CB 1.479 70.312 68.868 -0.058 0.000 1.214 157 T HN 1.845 nan 8.240 nan 0.000 0.533 158 G N 1.477 110.291 108.800 0.023 0.000 2.752 158 G HA2 -0.143 3.805 3.960 -0.019 0.000 0.234 158 G HA3 -0.143 3.805 3.960 -0.019 0.000 0.234 158 G C -0.146 174.794 174.900 0.066 0.000 1.367 158 G CA -0.223 44.902 45.100 0.041 0.000 0.879 158 G HN 1.234 nan 8.290 nan 0.000 0.563 159 T N 0.121 114.717 114.554 0.070 0.000 2.913 159 T HA 0.587 4.925 4.350 -0.019 0.000 0.297 159 T C 0.597 175.366 174.700 0.115 0.000 1.029 159 T CA 0.184 62.338 62.100 0.089 0.000 1.104 159 T CB 0.983 69.899 68.868 0.079 0.000 0.964 159 T HN 0.618 nan 8.240 nan 0.000 0.532 160 M N 2.516 122.206 119.600 0.150 0.000 2.393 160 M HA 0.364 4.833 4.480 -0.019 0.000 0.316 160 M C 0.459 176.852 176.300 0.154 0.000 1.087 160 M CA -0.923 54.471 55.300 0.156 0.000 0.937 160 M CB 2.372 35.110 32.600 0.231 0.000 1.668 160 M HN 0.846 nan 8.290 nan 0.000 0.438 161 T N -2.619 111.958 114.554 0.039 0.000 2.824 161 T HA 0.256 4.595 4.350 -0.019 0.000 0.277 161 T C 0.826 175.388 174.700 -0.230 0.000 0.975 161 T CA -0.661 61.398 62.100 -0.067 0.000 0.966 161 T CB 1.493 70.308 68.868 -0.088 0.000 1.054 161 T HN 0.813 nan 8.240 nan 0.000 0.533 162 E N -0.210 119.622 120.200 -0.613 0.000 2.150 162 E HA -0.132 4.207 4.350 -0.019 0.000 0.193 162 E C 2.179 178.641 176.600 -0.229 0.000 0.985 162 E CA 0.934 56.991 56.400 -0.571 0.000 0.814 162 E CB -0.165 29.038 29.700 -0.829 0.000 0.752 162 E HN 0.684 nan 8.360 nan 0.000 0.466 163 S N -0.056 115.516 115.700 -0.214 0.000 2.382 163 S HA -0.173 4.286 4.470 -0.019 0.000 0.228 163 S C 1.967 176.493 174.600 -0.122 0.000 1.027 163 S CA 1.270 59.390 58.200 -0.134 0.000 0.991 163 S CB -0.089 63.029 63.200 -0.137 0.000 0.823 163 S HN 0.253 nan 8.310 nan 0.000 0.469 164 M N 0.280 119.758 119.600 -0.203 0.000 2.132 164 M HA 0.039 4.508 4.480 -0.019 0.000 0.263 164 M C 2.013 178.014 176.300 -0.499 0.000 1.065 164 M CA 1.312 56.364 55.300 -0.413 0.000 1.122 164 M CB -0.422 31.964 32.600 -0.357 0.000 1.365 164 M HN 0.336 nan 8.290 nan 0.000 0.411 165 I N -0.742 119.727 120.570 -0.168 0.000 2.163 165 I HA -0.371 3.787 4.170 -0.019 0.000 0.243 165 I C 2.704 178.769 176.117 -0.087 0.000 1.085 165 I CA 1.433 62.723 61.300 -0.018 0.000 1.347 165 I CB -0.830 37.171 38.000 0.001 0.000 1.044 165 I HN 0.408 nan 8.210 nan 0.000 0.408 166 H N 1.482 120.483 119.070 -0.116 0.000 2.289 166 H HA -0.235 4.315 4.556 -0.010 0.000 0.296 166 H C 1.634 176.924 175.328 -0.064 0.000 1.091 166 H CA 2.461 58.504 56.048 -0.010 0.000 1.274 166 H CB -0.123 29.686 29.762 0.079 0.000 1.364 166 H HN 0.324 nan 8.280 nan 0.000 0.490 167 D N 0.034 120.400 120.400 -0.057 0.000 2.117 167 D HA -0.139 4.489 4.640 -0.019 0.000 0.198 167 D C 2.268 178.554 176.300 -0.023 0.000 0.982 167 D CA 0.892 54.852 54.000 -0.067 0.000 0.828 167 D CB -0.711 40.048 40.800 -0.068 0.000 0.967 167 D HN 0.427 nan 8.370 nan 0.000 0.464 168 Y N 0.743 121.024 120.300 -0.032 0.000 2.165 168 Y HA -0.094 4.448 4.550 -0.014 0.000 0.286 168 Y C 2.505 178.355 175.900 -0.083 0.000 1.155 168 Y CA 0.473 58.562 58.100 -0.019 0.000 1.164 168 Y CB -0.855 37.654 38.460 0.081 0.000 0.978 168 Y HN 0.006 nan 8.280 nan 0.000 0.513 169 M N -0.617 118.911 119.600 -0.120 0.000 2.117 169 M HA -0.230 4.239 4.480 -0.019 0.000 0.262 169 M C 1.905 177.999 176.300 -0.345 0.000 1.065 169 M CA 1.476 56.475 55.300 -0.502 0.000 1.114 169 M CB -0.439 31.249 32.600 -1.521 0.000 1.361 169 M HN 0.149 nan 8.290 nan 0.000 0.408 170 N N 0.851 119.417 118.700 -0.224 0.000 2.223 170 N HA -0.123 4.605 4.740 -0.019 0.000 0.185 170 N C 1.563 177.108 175.510 0.059 0.000 1.016 170 N CA 0.959 54.038 53.050 0.050 0.000 0.863 170 N CB -0.297 38.212 38.487 0.037 0.000 0.983 170 N HN 0.203 nan 8.380 nan 0.000 0.429 171 L N 1.241 122.494 121.223 0.050 0.000 2.083 171 L HA -0.040 4.289 4.340 -0.019 0.000 0.209 171 L C 1.633 178.533 176.870 0.049 0.000 1.083 171 L CA 1.546 56.425 54.840 0.066 0.000 0.752 171 L CB -0.313 41.806 42.059 0.100 0.000 0.899 171 L HN 0.324 nan 8.230 nan 0.000 0.433 172 I N -3.170 117.425 120.570 0.041 0.000 4.154 172 I HA 0.192 4.351 4.170 -0.019 0.000 0.334 172 I C 0.551 176.700 176.117 0.054 0.000 1.371 172 I CA -0.619 60.705 61.300 0.040 0.000 1.110 172 I CB -0.395 37.625 38.000 0.033 0.000 1.085 172 I HN 0.062 nan 8.210 nan 0.000 0.398 173 K N 1.824 122.268 120.400 0.072 0.000 2.382 173 K HA 0.339 4.647 4.320 -0.019 0.000 0.275 173 K C -1.935 174.708 176.600 0.071 0.000 1.009 173 K CA -0.998 55.349 56.287 0.099 0.000 0.970 173 K CB 0.330 32.936 32.500 0.176 0.000 0.934 173 K HN -0.151 nan 8.250 nan 0.000 0.479 174 P HA -0.168 nan 4.420 nan 0.000 0.215 174 P C 0.539 177.860 177.300 0.035 0.000 1.153 174 P CA 1.699 64.822 63.100 0.039 0.000 0.853 174 P CB 0.152 31.871 31.700 0.031 0.000 0.788 175 G N -1.516 107.306 108.800 0.036 0.000 2.667 175 G HA2 0.143 4.091 3.960 -0.019 0.000 0.209 175 G HA3 0.143 4.091 3.960 -0.019 0.000 0.209 175 G C -0.168 174.754 174.900 0.035 0.000 1.963 175 G CA -0.261 44.856 45.100 0.029 0.000 0.728 175 G HN 0.174 nan 8.290 nan 0.000 0.807 176 E N 0.000 120.216 120.200 0.027 0.000 2.725 176 E HA 0.000 4.339 4.350 -0.019 0.000 0.291 176 E CA 0.000 56.414 56.400 0.023 0.000 0.976 176 E CB 0.000 29.705 29.700 0.008 0.000 0.812 176 E HN 0.000 nan 8.360 nan 0.000 0.440