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 1i4d_1_D DATA FIRST_RESID 2 DATA SEQUENCE QAIKCVVVGD GAVGKTCLLI SYTTNAFPGE YIPTVFDNYS ANVMVDGKPV DATA SEQUENCE NLGLWDTAGQ EDYDRLRPLS YPQTDVFLIC FSLVSPASFE NVRAKWYPEV DATA SEQUENCE RHHCPNTPII LVGTKLDLRD DKDTIEKLKE KKLTPITYPQ GLAMAKEIGA DATA SEQUENCE VKYLECSALT QRGLKTVFDE AIRAVLC 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.026 176.000 0.043 0.000 1.003 2 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 2 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 3 A N 3.878 126.724 122.820 0.044 0.000 2.301 3 A HA 0.785 5.106 4.320 0.003 0.000 0.298 3 A C -0.730 176.887 177.584 0.055 0.000 1.185 3 A CA -0.237 51.833 52.037 0.054 0.000 0.830 3 A CB 0.285 19.317 19.000 0.054 0.000 1.112 3 A HN 0.554 nan 8.150 nan 0.000 0.508 4 I N 2.230 122.840 120.570 0.068 0.000 2.512 4 I HA 0.284 4.456 4.170 0.003 0.000 0.287 4 I C -0.223 175.939 176.117 0.076 0.000 1.069 4 I CA -0.443 60.893 61.300 0.060 0.000 1.056 4 I CB 2.150 40.189 38.000 0.064 0.000 1.229 4 I HN 0.710 nan 8.210 nan 0.000 0.429 5 K N 6.218 126.637 120.400 0.032 0.000 2.253 5 K HA 0.488 4.810 4.320 0.003 0.000 0.277 5 K C -1.070 175.481 176.600 -0.082 0.000 1.053 5 K CA -0.337 55.953 56.287 0.006 0.000 0.892 5 K CB 1.355 33.785 32.500 -0.116 0.000 1.102 5 K HN 0.744 nan 8.250 nan 0.000 0.469 6 C N 5.930 125.233 119.300 0.004 0.000 2.319 6 C HA 0.657 5.118 4.460 0.003 0.000 0.323 6 C C -0.463 174.492 174.990 -0.059 0.000 1.277 6 C CA -0.561 58.419 59.018 -0.064 0.000 1.517 6 C CB -0.079 27.694 27.740 0.055 0.000 2.206 6 C HN 0.641 nan 8.230 nan 0.000 0.486 7 V N 5.115 124.837 119.914 -0.319 0.000 2.581 7 V HA 0.841 4.963 4.120 0.003 0.000 0.303 7 V C -0.459 175.562 176.094 -0.122 0.000 1.041 7 V CA -0.377 61.803 62.300 -0.200 0.000 0.907 7 V CB 1.453 33.031 31.823 -0.409 0.000 0.994 7 V HN 0.709 nan 8.190 nan 0.000 0.442 8 V N 5.701 125.634 119.914 0.031 0.000 2.347 8 V HA 0.644 4.765 4.120 0.003 0.000 0.280 8 V C 0.342 176.435 176.094 -0.002 0.000 1.021 8 V CA -0.067 62.243 62.300 0.017 0.000 0.847 8 V CB 1.056 32.892 31.823 0.022 0.000 0.990 8 V HN 1.099 nan 8.190 nan 0.000 0.444 9 V N 2.092 121.975 119.914 -0.052 0.000 3.103 9 V HA 1.162 5.284 4.120 0.003 0.000 0.318 9 V C 0.195 175.902 176.094 -0.644 0.000 1.114 9 V CA -0.074 62.070 62.300 -0.261 0.000 1.020 9 V CB 1.521 33.295 31.823 -0.081 0.000 1.085 9 V HN 1.593 nan 8.190 nan 0.000 0.446 10 G N 0.628 108.495 108.800 -1.555 0.000 2.334 10 G HA2 0.194 4.156 3.960 0.003 0.000 0.566 10 G HA3 0.194 4.156 3.960 0.003 0.000 0.566 10 G C -1.371 173.037 174.900 -0.821 0.000 1.413 10 G CA -0.502 43.584 45.100 -1.689 0.000 0.993 10 G HN 1.051 nan 8.290 nan 0.000 0.642 11 D N -0.144 120.304 120.400 0.079 0.000 2.474 11 D HA 0.426 5.068 4.640 0.003 0.000 0.232 11 D C 1.302 177.708 176.300 0.176 0.000 1.177 11 D CA 1.572 55.821 54.000 0.414 0.000 0.876 11 D CB 0.558 41.608 40.800 0.416 0.000 1.208 11 D HN 0.825 nan 8.370 nan 0.000 0.464 12 G N -0.130 108.791 108.800 0.203 0.000 2.483 12 G HA2 0.424 4.386 3.960 0.003 0.000 0.248 12 G HA3 0.424 4.386 3.960 0.003 0.000 0.248 12 G C 0.559 175.519 174.900 0.100 0.000 1.248 12 G CA 0.053 45.225 45.100 0.119 0.000 0.838 12 G HN 0.950 nan 8.290 nan 0.000 0.566 13 A N -0.141 122.714 122.820 0.058 0.000 3.168 13 A HA -0.195 4.126 4.320 0.003 0.000 0.249 13 A C 1.735 179.352 177.584 0.054 0.000 1.280 13 A CA 1.930 53.998 52.037 0.051 0.000 1.128 13 A CB -2.227 16.812 19.000 0.065 0.000 1.160 13 A HN 2.161 nan 8.150 nan 0.000 0.900 14 V N -4.144 115.800 119.914 0.049 0.000 2.878 14 V HA 0.568 4.690 4.120 0.003 0.000 0.250 14 V C 1.897 177.995 176.094 0.007 0.000 1.075 14 V CA 1.702 64.029 62.300 0.045 0.000 1.096 14 V CB 0.203 32.060 31.823 0.058 0.000 0.724 14 V HN 2.428 nan 8.190 nan 0.000 0.467 15 G N -0.142 108.654 108.800 -0.006 0.000 2.273 15 G HA2 -0.170 3.791 3.960 0.003 0.000 0.162 15 G HA3 -0.170 3.791 3.960 0.003 0.000 0.162 15 G C 0.664 175.539 174.900 -0.042 0.000 1.006 15 G CA 0.197 45.287 45.100 -0.016 0.000 0.704 15 G HN 0.424 nan 8.290 nan 0.000 0.487 16 K N 0.269 120.640 120.400 -0.049 0.000 2.015 16 K HA -0.156 4.165 4.320 0.003 0.000 0.216 16 K C 2.494 179.049 176.600 -0.076 0.000 1.052 16 K CA 2.193 58.447 56.287 -0.055 0.000 0.937 16 K CB -0.550 31.918 32.500 -0.053 0.000 0.719 16 K HN 0.306 nan 8.250 nan 0.000 0.446 17 T N 1.190 115.690 114.554 -0.091 0.000 2.652 17 T HA -0.185 4.167 4.350 0.003 0.000 0.267 17 T C 2.252 176.811 174.700 -0.236 0.000 1.039 17 T CA 1.556 63.572 62.100 -0.141 0.000 1.153 17 T CB -0.556 68.246 68.868 -0.111 0.000 0.863 17 T HN 0.333 nan 8.240 nan 0.000 0.428 18 C N 0.975 120.141 119.300 -0.223 0.000 2.422 18 C HA 0.046 4.508 4.460 0.003 0.000 0.279 18 C C 2.615 177.503 174.990 -0.170 0.000 1.305 18 C CA 0.061 58.901 59.018 -0.297 0.000 1.757 18 C CB -1.497 26.042 27.740 -0.335 0.000 1.962 18 C HN 0.501 nan 8.230 nan 0.000 0.499 19 L N 0.873 122.046 121.223 -0.083 0.000 1.970 19 L HA -0.138 4.204 4.340 0.003 0.000 0.212 19 L C 2.394 179.274 176.870 0.018 0.000 1.071 19 L CA 1.989 56.840 54.840 0.017 0.000 0.751 19 L CB -0.702 41.374 42.059 0.027 0.000 0.889 19 L HN 0.290 nan 8.230 nan 0.000 0.432 20 L N -0.846 120.303 121.223 -0.122 0.000 1.989 20 L HA -0.260 4.082 4.340 0.003 0.000 0.211 20 L C 2.574 179.194 176.870 -0.416 0.000 1.071 20 L CA 1.828 56.499 54.840 -0.282 0.000 0.749 20 L CB -0.663 41.046 42.059 -0.583 0.000 0.890 20 L HN 0.302 nan 8.230 nan 0.000 0.431 21 I N -0.698 119.542 120.570 -0.551 0.000 2.163 21 I HA -0.336 3.836 4.170 0.003 0.000 0.243 21 I C 2.896 178.919 176.117 -0.157 0.000 1.085 21 I CA 1.604 62.693 61.300 -0.351 0.000 1.347 21 I CB -0.433 37.404 38.000 -0.270 0.000 1.044 21 I HN 0.274 nan 8.210 nan 0.000 0.408 22 S N 0.106 115.740 115.700 -0.110 0.000 2.383 22 S HA -0.272 4.200 4.470 0.003 0.000 0.229 22 S C 2.157 176.777 174.600 0.034 0.000 1.030 22 S CA 1.496 59.698 58.200 0.003 0.000 1.002 22 S CB -0.422 62.834 63.200 0.093 0.000 0.829 22 S HN 0.519 nan 8.310 nan 0.000 0.467 23 Y N 2.345 122.572 120.300 -0.122 0.000 2.286 23 Y HA -0.024 4.528 4.550 0.003 0.000 0.293 23 Y C 2.638 178.403 175.900 -0.225 0.000 1.124 23 Y CA 2.061 60.045 58.100 -0.193 0.000 1.178 23 Y CB -0.940 37.260 38.460 -0.434 0.000 1.010 23 Y HN 0.485 nan 8.280 nan 0.000 0.536 24 T N -3.005 111.362 114.554 -0.311 0.000 2.809 24 T HA -0.125 4.227 4.350 0.003 0.000 0.260 24 T C 1.874 176.447 174.700 -0.212 0.000 1.039 24 T CA 1.737 63.643 62.100 -0.322 0.000 1.141 24 T CB -1.209 67.586 68.868 -0.121 0.000 0.869 24 T HN 0.475 nan 8.240 nan 0.000 0.437 25 T N -0.427 114.056 114.554 -0.117 0.000 2.852 25 T HA 0.099 4.451 4.350 0.003 0.000 0.256 25 T C 0.892 175.551 174.700 -0.069 0.000 1.038 25 T CA 0.942 63.002 62.100 -0.066 0.000 1.141 25 T CB -0.539 68.323 68.868 -0.010 0.000 0.869 25 T HN 0.418 nan 8.240 nan 0.000 0.439 26 N N 0.567 119.232 118.700 -0.057 0.000 3.158 26 N HA -0.006 4.736 4.740 0.003 0.000 0.245 26 N C -0.751 174.770 175.510 0.019 0.000 1.123 26 N CA 0.733 53.767 53.050 -0.027 0.000 0.791 26 N CB -1.473 36.987 38.487 -0.045 0.000 1.117 26 N HN 0.964 nan 8.380 nan 0.000 0.545 27 A N 0.310 123.152 122.820 0.037 0.000 2.497 27 A HA 0.537 4.858 4.320 0.003 0.000 0.280 27 A C -0.560 177.084 177.584 0.099 0.000 1.065 27 A CA -0.643 51.441 52.037 0.079 0.000 0.781 27 A CB 0.353 19.394 19.000 0.068 0.000 1.289 27 A HN 0.268 nan 8.150 nan 0.000 0.415 28 F N 5.848 125.795 119.950 -0.005 0.000 2.580 28 F HA 0.193 4.722 4.527 0.003 0.000 0.398 28 F C -0.979 174.798 175.800 -0.038 0.000 1.023 28 F CA -0.756 57.228 58.000 -0.027 0.000 1.188 28 F CB 0.793 39.776 39.000 -0.027 0.000 1.005 28 F HN 0.473 nan 8.300 nan 0.000 0.546 29 P HA 0.010 nan 4.420 nan 0.000 0.299 29 P C 0.250 177.157 177.300 -0.655 0.000 1.515 29 P CA 0.218 62.958 63.100 -0.599 0.000 0.770 29 P CB -0.705 30.591 31.700 -0.675 0.000 1.614 30 G N 0.616 109.254 108.800 -0.271 0.000 2.406 30 G HA2 0.144 4.106 3.960 0.003 0.000 0.251 30 G HA3 0.144 4.106 3.960 0.003 0.000 0.251 30 G C -0.283 174.640 174.900 0.038 0.000 1.271 30 G CA -0.266 44.868 45.100 0.056 0.000 0.859 30 G HN 0.253 nan 8.290 nan 0.000 0.540 31 E N 0.586 120.798 120.200 0.020 0.000 2.346 31 E HA -0.265 4.087 4.350 0.003 0.000 0.200 31 E C -0.104 176.611 176.600 0.192 0.000 1.331 31 E CA 0.949 57.400 56.400 0.085 0.000 0.668 31 E CB -1.485 28.286 29.700 0.119 0.000 1.157 31 E HN 1.487 nan 8.360 nan 0.000 0.393 32 Y N -1.357 118.935 120.300 -0.013 0.000 3.365 32 Y HA -0.050 4.502 4.550 0.003 0.000 0.372 32 Y C -0.057 175.820 175.900 -0.039 0.000 1.122 32 Y CA 0.030 58.115 58.100 -0.024 0.000 1.080 32 Y CB -0.402 38.043 38.460 -0.024 0.000 1.024 32 Y HN 0.198 nan 8.280 nan 0.000 0.402 33 I N 4.241 124.499 120.570 -0.519 0.000 3.539 33 I HA -0.189 3.983 4.170 0.003 0.000 0.126 33 I C -1.506 174.527 176.117 -0.140 0.000 0.980 33 I CA 1.008 62.058 61.300 -0.416 0.000 2.747 33 I CB -0.883 36.998 38.000 -0.198 0.000 1.156 33 I HN 0.422 nan 8.210 nan 0.000 0.344 34 P HA -0.049 nan 4.420 nan 0.000 0.273 34 P C 0.100 177.435 177.300 0.058 0.000 1.248 34 P CA -0.016 63.200 63.100 0.192 0.000 0.817 34 P CB 0.193 31.995 31.700 0.170 0.000 0.995 35 T N 0.194 114.776 114.554 0.048 0.000 2.902 35 T HA 0.088 4.440 4.350 0.003 0.000 0.301 35 T C 1.652 176.284 174.700 -0.114 0.000 1.012 35 T CA -0.558 61.520 62.100 -0.036 0.000 1.151 35 T CB -0.022 68.818 68.868 -0.047 0.000 0.946 35 T HN 0.137 nan 8.240 nan 0.000 0.542 36 V N 2.461 122.254 119.914 -0.203 0.000 2.282 36 V HA -0.180 3.942 4.120 0.003 0.000 0.227 36 V C 1.247 177.009 176.094 -0.554 0.000 0.985 36 V CA 1.590 63.604 62.300 -0.477 0.000 1.002 36 V CB -0.714 30.694 31.823 -0.692 0.000 0.655 36 V HN 0.882 nan 8.190 nan 0.000 0.484 37 F N 1.254 121.173 119.950 -0.053 0.000 2.733 37 F HA 0.358 4.887 4.527 0.003 0.000 0.344 37 F C 0.210 175.946 175.800 -0.106 0.000 1.179 37 F CA -0.364 57.592 58.000 -0.074 0.000 1.316 37 F CB -0.621 38.336 39.000 -0.071 0.000 1.577 37 F HN 0.180 nan 8.300 nan 0.000 0.591 38 D N 0.893 121.247 120.400 -0.075 0.000 2.198 38 D HA 0.220 4.861 4.640 0.003 0.000 0.245 38 D C -0.181 175.898 176.300 -0.369 0.000 1.079 38 D CA -0.316 53.546 54.000 -0.230 0.000 0.854 38 D CB 0.823 41.458 40.800 -0.275 0.000 1.148 38 D HN 0.096 nan 8.370 nan 0.000 0.456 39 N N 1.980 120.387 118.700 -0.490 0.000 2.530 39 N HA 0.402 5.144 4.740 0.003 0.000 0.283 39 N C -0.836 174.193 175.510 -0.801 0.000 1.238 39 N CA -0.210 52.550 53.050 -0.484 0.000 0.971 39 N CB 0.761 38.918 38.487 -0.549 0.000 1.195 39 N HN 0.410 nan 8.380 nan 0.000 0.583 40 Y N -1.001 119.204 120.300 -0.159 0.000 2.669 40 Y HA 0.524 5.076 4.550 0.003 0.000 0.335 40 Y C 0.158 176.009 175.900 -0.081 0.000 1.116 40 Y CA -0.865 57.175 58.100 -0.100 0.000 1.081 40 Y CB 1.486 39.913 38.460 -0.055 0.000 1.297 40 Y HN 0.563 nan 8.280 nan 0.000 0.484 41 S N 0.163 115.923 115.700 0.100 0.000 2.565 41 S HA 0.968 5.440 4.470 0.003 0.000 0.269 41 S C -1.607 173.008 174.600 0.025 0.000 1.153 41 S CA -0.387 57.846 58.200 0.055 0.000 0.835 41 S CB 1.871 65.077 63.200 0.009 0.000 1.122 41 S HN 1.468 nan 8.310 nan 0.000 0.462 42 A N 1.362 124.192 122.820 0.017 0.000 2.547 42 A HA 0.744 5.066 4.320 0.003 0.000 0.297 42 A C -1.351 176.226 177.584 -0.011 0.000 1.056 42 A CA -0.939 51.076 52.037 -0.037 0.000 0.688 42 A CB 1.087 20.022 19.000 -0.109 0.000 1.282 42 A HN 0.863 nan 8.150 nan 0.000 0.400 43 N N 0.316 118.996 118.700 -0.034 0.000 2.437 43 N HA 0.561 5.302 4.740 0.003 0.000 0.259 43 N C -0.370 175.129 175.510 -0.019 0.000 0.983 43 N CA -0.378 52.664 53.050 -0.013 0.000 0.937 43 N CB 1.931 40.407 38.487 -0.018 0.000 1.122 43 N HN 0.752 nan 8.380 nan 0.000 0.499 44 V N -0.410 119.512 119.914 0.014 0.000 3.141 44 V HA 0.634 4.756 4.120 0.003 0.000 0.312 44 V C -0.811 175.304 176.094 0.035 0.000 1.157 44 V CA -0.953 61.362 62.300 0.024 0.000 1.041 44 V CB 2.372 34.236 31.823 0.069 0.000 1.071 44 V HN 0.421 nan 8.190 nan 0.000 0.441 45 M N 2.387 122.009 119.600 0.037 0.000 2.085 45 M HA 0.537 5.019 4.480 0.003 0.000 0.309 45 M C -1.173 175.156 176.300 0.047 0.000 0.947 45 M CA -0.323 54.999 55.300 0.035 0.000 0.918 45 M CB 1.344 33.958 32.600 0.023 0.000 1.504 45 M HN 0.618 nan 8.290 nan 0.000 0.420 46 V N 4.528 124.473 119.914 0.051 0.000 2.313 46 V HA 0.288 4.410 4.120 0.003 0.000 0.278 46 V C -0.162 175.957 176.094 0.041 0.000 1.017 46 V CA -0.489 61.844 62.300 0.055 0.000 0.823 46 V CB 1.047 32.909 31.823 0.066 0.000 1.010 46 V HN 0.888 nan 8.190 nan 0.000 0.443 47 D N 4.200 124.622 120.400 0.036 0.000 2.746 47 D HA -0.177 4.465 4.640 0.003 0.000 0.236 47 D C 1.263 177.578 176.300 0.025 0.000 1.129 47 D CA 1.513 55.530 54.000 0.028 0.000 0.691 47 D CB -1.223 39.594 40.800 0.028 0.000 1.077 47 D HN 1.368 nan 8.370 nan 0.000 0.432 48 G N -0.552 108.263 108.800 0.024 0.000 2.148 48 G HA2 -0.359 3.602 3.960 0.003 0.000 0.254 48 G HA3 -0.359 3.602 3.960 0.003 0.000 0.254 48 G C 0.147 175.060 174.900 0.021 0.000 0.981 48 G CA 0.778 45.891 45.100 0.020 0.000 0.670 48 G HN 0.513 nan 8.290 nan 0.000 0.528 49 K N 0.412 120.828 120.400 0.026 0.000 2.270 49 K HA 0.544 4.866 4.320 0.003 0.000 0.255 49 K C -2.937 173.680 176.600 0.029 0.000 0.936 49 K CA -2.178 54.125 56.287 0.026 0.000 0.809 49 K CB 2.573 35.090 32.500 0.029 0.000 1.131 49 K HN -0.045 nan 8.250 nan 0.000 0.427 50 P HA 0.206 nan 4.420 nan 0.000 0.285 50 P C -1.136 176.184 177.300 0.033 0.000 1.259 50 P CA -0.497 62.618 63.100 0.026 0.000 0.794 50 P CB 0.984 32.696 31.700 0.020 0.000 0.940 51 V N 3.685 123.623 119.914 0.039 0.000 2.760 51 V HA 0.356 4.478 4.120 0.003 0.000 0.309 51 V C -0.366 175.758 176.094 0.049 0.000 1.077 51 V CA -0.582 61.747 62.300 0.048 0.000 0.910 51 V CB 2.296 34.157 31.823 0.063 0.000 1.008 51 V HN 0.336 nan 8.190 nan 0.000 0.424 52 N N 3.071 121.802 118.700 0.052 0.000 2.609 52 N HA 0.477 5.218 4.740 0.003 0.000 0.234 52 N C -0.898 174.659 175.510 0.077 0.000 1.001 52 N CA -0.290 52.793 53.050 0.054 0.000 0.926 52 N CB 1.067 39.582 38.487 0.047 0.000 1.130 52 N HN 0.579 nan 8.380 nan 0.000 0.510 53 L N 2.015 123.291 121.223 0.088 0.000 2.281 53 L HA 0.605 4.947 4.340 0.003 0.000 0.285 53 L C 0.501 177.453 176.870 0.137 0.000 1.074 53 L CA -0.339 54.574 54.840 0.122 0.000 0.817 53 L CB 0.481 42.629 42.059 0.149 0.000 1.168 53 L HN 0.445 nan 8.230 nan 0.000 0.434 54 G N 6.393 115.302 108.800 0.181 0.000 2.322 54 G HA2 0.559 4.521 3.960 0.003 0.000 0.309 54 G HA3 0.559 4.521 3.960 0.003 0.000 0.309 54 G C -1.090 174.009 174.900 0.331 0.000 1.121 54 G CA -0.581 44.660 45.100 0.236 0.000 0.886 54 G HN 0.591 nan 8.290 nan 0.000 0.447 55 L N 2.090 123.471 121.223 0.263 0.000 2.294 55 L HA 0.410 4.752 4.340 0.003 0.000 0.283 55 L C -1.021 176.026 176.870 0.294 0.000 1.015 55 L CA -0.811 54.221 54.840 0.320 0.000 0.831 55 L CB 1.498 43.710 42.059 0.255 0.000 1.217 55 L HN 0.454 nan 8.230 nan 0.000 0.420 56 W N 2.310 123.662 121.300 0.087 0.000 2.335 56 W HA 0.351 5.013 4.660 0.002 0.000 0.307 56 W C 0.341 176.918 176.519 0.097 0.000 1.117 56 W CA -0.356 57.039 57.345 0.084 0.000 1.228 56 W CB 0.832 30.314 29.460 0.036 0.000 1.240 56 W HN 0.332 nan 8.180 nan 0.000 0.468 57 D N 1.358 121.926 120.400 0.280 0.000 2.294 57 D HA 0.517 5.159 4.640 0.003 0.000 0.250 57 D C -0.018 176.401 176.300 0.198 0.000 1.058 57 D CA 0.133 54.259 54.000 0.209 0.000 0.950 57 D CB 1.556 42.486 40.800 0.216 0.000 1.158 57 D HN 0.363 nan 8.370 nan 0.000 0.453 58 T N -1.926 112.709 114.554 0.135 0.000 2.841 58 T HA 0.747 5.099 4.350 0.003 0.000 0.296 58 T C -0.878 173.866 174.700 0.073 0.000 1.166 58 T CA -1.016 61.163 62.100 0.133 0.000 1.007 58 T CB 1.183 70.148 68.868 0.162 0.000 1.253 58 T HN 0.348 nan 8.240 nan 0.000 0.511 59 A N 0.281 123.130 122.820 0.048 0.000 2.252 59 A HA 0.700 5.021 4.320 0.003 0.000 0.309 59 A C 1.341 179.031 177.584 0.177 0.000 1.285 59 A CA -0.199 51.834 52.037 -0.007 0.000 0.900 59 A CB 0.176 18.898 19.000 -0.463 0.000 1.157 59 A HN 1.225 nan 8.150 nan 0.000 0.536 60 G N 1.446 110.367 108.800 0.201 0.000 2.403 60 G HA2 0.059 4.021 3.960 0.003 0.000 0.216 60 G HA3 0.059 4.021 3.960 0.003 0.000 0.216 60 G C 0.665 175.865 174.900 0.499 0.000 1.154 60 G CA 0.342 45.678 45.100 0.393 0.000 0.784 60 G HN 0.732 nan 8.290 nan 0.000 0.538 61 Q N 0.530 120.545 119.800 0.358 0.000 2.427 61 Q HA 0.053 4.394 4.340 0.003 0.000 0.310 61 Q C 1.410 177.586 176.000 0.293 0.000 1.167 61 Q CA 0.407 56.401 55.803 0.319 0.000 0.991 61 Q CB 0.485 29.430 28.738 0.345 0.000 1.287 61 Q HN 0.449 nan 8.270 nan 0.000 0.443 62 E N 1.116 121.422 120.200 0.177 0.000 2.051 62 E HA -0.215 4.137 4.350 0.003 0.000 0.192 62 E C 0.906 177.552 176.600 0.076 0.000 0.991 62 E CA 1.092 57.551 56.400 0.099 0.000 0.799 62 E CB 0.049 29.776 29.700 0.044 0.000 0.748 62 E HN 0.605 nan 8.360 nan 0.000 0.449 63 D N -0.049 120.381 120.400 0.049 0.000 2.280 63 D HA -0.188 4.454 4.640 0.003 0.000 0.206 63 D C 1.044 177.174 176.300 -0.283 0.000 0.988 63 D CA 1.252 55.183 54.000 -0.116 0.000 0.886 63 D CB -0.069 40.632 40.800 -0.165 0.000 0.914 63 D HN 0.332 nan 8.370 nan 0.000 0.473 64 Y N 0.437 120.771 120.300 0.056 0.000 2.485 64 Y HA 0.044 4.595 4.550 0.003 0.000 0.260 64 Y C 1.541 177.459 175.900 0.029 0.000 1.173 64 Y CA -0.310 57.813 58.100 0.038 0.000 1.252 64 Y CB 0.431 38.937 38.460 0.077 0.000 1.123 64 Y HN -0.209 nan 8.280 nan 0.000 0.524 65 D N 0.394 120.859 120.400 0.109 0.000 2.190 65 D HA -0.178 4.463 4.640 0.003 0.000 0.200 65 D C 1.957 178.260 176.300 0.005 0.000 0.992 65 D CA 1.262 55.299 54.000 0.062 0.000 0.854 65 D CB 0.147 40.959 40.800 0.019 0.000 0.936 65 D HN 0.222 nan 8.370 nan 0.000 0.462 66 R N -0.114 120.373 120.500 -0.022 0.000 2.100 66 R HA 0.106 4.447 4.340 0.003 0.000 0.220 66 R C 2.255 178.520 176.300 -0.058 0.000 1.091 66 R CA 0.518 56.590 56.100 -0.046 0.000 0.986 66 R CB -0.275 29.991 30.300 -0.057 0.000 0.888 66 R HN 0.298 nan 8.270 nan 0.000 0.444 67 L N -2.004 119.203 121.223 -0.026 0.000 2.556 67 L HA 0.374 4.715 4.340 0.003 0.000 0.226 67 L C 2.236 179.093 176.870 -0.022 0.000 1.089 67 L CA 0.170 55.001 54.840 -0.015 0.000 0.864 67 L CB -0.305 41.767 42.059 0.023 0.000 1.067 67 L HN -0.051 nan 8.230 nan 0.000 0.477 68 R N 1.788 122.297 120.500 0.015 0.000 2.091 68 R HA -0.100 4.242 4.340 0.003 0.000 0.238 68 R C -0.481 175.608 176.300 -0.352 0.000 1.136 68 R CA 1.806 57.897 56.100 -0.015 0.000 0.959 68 R CB -1.115 29.260 30.300 0.126 0.000 0.856 68 R HN 0.290 nan 8.270 nan 0.000 0.437 69 P HA -0.096 nan 4.420 nan 0.000 0.222 69 P C 0.828 177.671 177.300 -0.763 0.000 1.147 69 P CA 0.984 63.208 63.100 -1.461 0.000 0.790 69 P CB -0.064 30.872 31.700 -1.273 0.000 0.780 70 L N -0.654 120.361 121.223 -0.346 0.000 2.447 70 L HA -0.157 4.184 4.340 0.003 0.000 0.225 70 L C 2.018 178.847 176.870 -0.069 0.000 1.148 70 L CA 1.662 56.418 54.840 -0.139 0.000 0.808 70 L CB -0.969 41.060 42.059 -0.050 0.000 0.928 70 L HN 0.180 nan 8.230 nan 0.000 0.448 71 S N -2.574 113.077 115.700 -0.082 0.000 2.524 71 S HA -0.022 4.449 4.470 0.003 0.000 0.216 71 S C 1.777 176.349 174.600 -0.047 0.000 0.987 71 S CA -0.239 57.947 58.200 -0.024 0.000 0.909 71 S CB -0.199 63.121 63.200 0.201 0.000 0.781 71 S HN 0.270 nan 8.310 nan 0.000 0.521 72 Y N 2.365 122.600 120.300 -0.108 0.000 2.224 72 Y HA 0.230 4.781 4.550 0.003 0.000 0.289 72 Y C -1.667 174.202 175.900 -0.052 0.000 1.146 72 Y CA -1.530 56.564 58.100 -0.010 0.000 1.182 72 Y CB -2.467 36.073 38.460 0.134 0.000 0.983 72 Y HN 0.229 nan 8.280 nan 0.000 0.524 73 P HA -0.041 nan 4.420 nan 0.000 0.262 73 P C 0.262 177.530 177.300 -0.054 0.000 1.182 73 P CA 1.265 64.388 63.100 0.039 0.000 0.761 73 P CB 0.227 31.943 31.700 0.027 0.000 0.795 74 Q N -1.541 118.247 119.800 -0.021 0.000 2.385 74 Q HA -0.165 4.176 4.340 0.003 0.000 0.215 74 Q C -0.242 175.697 176.000 -0.101 0.000 0.671 74 Q CA 0.964 56.737 55.803 -0.050 0.000 1.335 74 Q CB -2.139 26.564 28.738 -0.057 0.000 1.425 74 Q HN 0.504 nan 8.270 nan 0.000 0.781 75 T N 0.861 115.334 114.554 -0.135 0.000 2.930 75 T HA 0.037 4.389 4.350 0.003 0.000 0.306 75 T C 0.840 175.483 174.700 -0.095 0.000 1.045 75 T CA 0.163 62.127 62.100 -0.228 0.000 1.134 75 T CB 0.521 69.151 68.868 -0.396 0.000 0.961 75 T HN 0.089 nan 8.240 nan 0.000 0.545 76 D N 0.607 120.943 120.400 -0.106 0.000 2.388 76 D HA 0.223 4.865 4.640 0.003 0.000 0.208 76 D C 0.312 176.616 176.300 0.007 0.000 1.035 76 D CA 0.435 54.422 54.000 -0.023 0.000 0.875 76 D CB 0.736 41.529 40.800 -0.011 0.000 0.984 76 D HN 0.282 nan 8.370 nan 0.000 0.508 77 V N 0.202 120.086 119.914 -0.049 0.000 3.098 77 V HA 0.376 4.498 4.120 0.003 0.000 0.294 77 V C -1.968 174.079 176.094 -0.077 0.000 1.351 77 V CA -0.792 61.524 62.300 0.027 0.000 0.999 77 V CB 2.014 33.847 31.823 0.016 0.000 1.104 77 V HN -0.204 nan 8.190 nan 0.000 0.438 78 F N 4.883 124.800 119.950 -0.055 0.000 2.523 78 F HA 0.730 5.259 4.527 0.003 0.000 0.329 78 F C -0.033 175.733 175.800 -0.055 0.000 1.061 78 F CA -0.821 57.136 58.000 -0.071 0.000 0.967 78 F CB 2.060 41.002 39.000 -0.097 0.000 1.218 78 F HN 0.274 nan 8.300 nan 0.000 0.480 79 L N 4.267 125.561 121.223 0.118 0.000 2.345 79 L HA 0.473 4.815 4.340 0.003 0.000 0.274 79 L C -0.872 176.033 176.870 0.060 0.000 0.999 79 L CA -0.351 54.510 54.840 0.035 0.000 0.849 79 L CB 1.268 43.289 42.059 -0.063 0.000 1.220 79 L HN 0.478 nan 8.230 nan 0.000 0.422 80 I N 2.618 123.241 120.570 0.089 0.000 2.315 80 I HA 0.284 4.456 4.170 0.003 0.000 0.291 80 I C -0.154 176.028 176.117 0.108 0.000 1.006 80 I CA -0.240 61.104 61.300 0.074 0.000 1.265 80 I CB 1.310 39.393 38.000 0.139 0.000 1.387 80 I HN 0.578 nan 8.210 nan 0.000 0.475 81 C N 6.566 125.883 119.300 0.027 0.000 2.454 81 C HA 0.780 5.241 4.460 0.003 0.000 0.336 81 C C -0.277 174.862 174.990 0.247 0.000 1.189 81 C CA -0.653 58.425 59.018 0.100 0.000 1.877 81 C CB 0.934 28.652 27.740 -0.035 0.000 2.348 81 C HN 0.677 nan 8.230 nan 0.000 0.508 82 F N -0.363 119.638 119.950 0.086 0.000 2.613 82 F HA 0.709 5.238 4.527 0.003 0.000 0.310 82 F C -0.403 175.462 175.800 0.108 0.000 1.085 82 F CA -0.997 57.090 58.000 0.145 0.000 0.945 82 F CB 0.971 40.138 39.000 0.279 0.000 1.298 82 F HN 0.428 nan 8.300 nan 0.000 0.455 83 S N 2.819 118.589 115.700 0.117 0.000 2.465 83 S HA 0.366 4.838 4.470 0.003 0.000 0.279 83 S C 0.998 175.593 174.600 -0.008 0.000 1.201 83 S CA -0.697 57.489 58.200 -0.022 0.000 1.053 83 S CB 0.277 63.508 63.200 0.053 0.000 0.953 83 S HN 0.816 nan 8.310 nan 0.000 0.488 84 L N 4.564 125.685 121.223 -0.169 0.000 2.189 84 L HA -0.096 4.246 4.340 0.003 0.000 0.214 84 L C 1.767 178.633 176.870 -0.008 0.000 1.097 84 L CA 1.154 55.937 54.840 -0.095 0.000 0.764 84 L CB -0.565 41.420 42.059 -0.124 0.000 0.900 84 L HN 0.775 nan 8.230 nan 0.000 0.436 85 V N -4.973 114.943 119.914 0.003 0.000 3.249 85 V HA 0.189 4.310 4.120 0.003 0.000 0.338 85 V C 0.594 176.720 176.094 0.053 0.000 1.363 85 V CA -0.114 62.197 62.300 0.019 0.000 1.205 85 V CB 0.173 32.000 31.823 0.007 0.000 1.164 85 V HN 0.243 nan 8.190 nan 0.000 0.458 86 S N 0.821 116.578 115.700 0.095 0.000 2.524 86 S HA 0.548 5.020 4.470 0.003 0.000 0.227 86 S C -1.961 172.757 174.600 0.196 0.000 1.304 86 S CA -0.854 57.424 58.200 0.131 0.000 1.185 86 S CB 1.806 65.089 63.200 0.139 0.000 1.104 86 S HN 0.223 nan 8.310 nan 0.000 0.475 87 P HA -0.027 nan 4.420 nan 0.000 0.219 87 P C 1.475 178.914 177.300 0.231 0.000 1.146 87 P CA 1.160 64.387 63.100 0.211 0.000 0.808 87 P CB 0.150 31.933 31.700 0.139 0.000 0.779 88 A N 0.227 123.154 122.820 0.178 0.000 1.877 88 A HA -0.211 4.110 4.320 0.003 0.000 0.216 88 A C 2.379 180.081 177.584 0.197 0.000 1.186 88 A CA 2.486 54.616 52.037 0.155 0.000 0.620 88 A CB -1.598 17.479 19.000 0.128 0.000 0.822 88 A HN 0.344 nan 8.150 nan 0.000 0.443 89 S N -1.232 114.624 115.700 0.260 0.000 2.383 89 S HA -0.137 4.335 4.470 0.003 0.000 0.227 89 S C 1.809 176.624 174.600 0.359 0.000 1.026 89 S CA 1.273 59.671 58.200 0.330 0.000 0.981 89 S CB -0.714 62.697 63.200 0.352 0.000 0.818 89 S HN 0.456 nan 8.310 nan 0.000 0.472 90 F N 3.323 123.369 119.950 0.160 0.000 2.046 90 F HA -0.084 4.445 4.527 0.003 0.000 0.297 90 F C 2.535 178.270 175.800 -0.109 0.000 1.123 90 F CA 2.031 59.971 58.000 -0.099 0.000 1.199 90 F CB -1.005 37.937 39.000 -0.096 0.000 0.972 90 F HN 0.258 nan 8.300 nan 0.000 0.474 91 E N 0.707 120.866 120.200 -0.069 0.000 2.097 91 E HA -0.257 4.095 4.350 0.003 0.000 0.196 91 E C 1.882 178.404 176.600 -0.131 0.000 1.000 91 E CA 1.875 58.170 56.400 -0.175 0.000 0.804 91 E CB -0.724 28.953 29.700 -0.039 0.000 0.740 91 E HN 0.377 nan 8.360 nan 0.000 0.454 92 N N -0.155 118.542 118.700 -0.005 0.000 2.430 92 N HA -0.118 4.624 4.740 0.003 0.000 0.186 92 N C 1.643 177.181 175.510 0.046 0.000 1.032 92 N CA 1.014 54.067 53.050 0.006 0.000 0.893 92 N CB -0.044 38.509 38.487 0.111 0.000 0.957 92 N HN 0.114 nan 8.380 nan 0.000 0.442 93 V N 2.175 122.126 119.914 0.062 0.000 2.220 93 V HA -0.289 3.833 4.120 0.003 0.000 0.246 93 V C 2.486 178.609 176.094 0.049 0.000 1.049 93 V CA 2.242 64.611 62.300 0.114 0.000 1.003 93 V CB -0.460 31.284 31.823 -0.132 0.000 0.634 93 V HN 0.451 nan 8.190 nan 0.000 0.444 94 R N 1.328 121.771 120.500 -0.096 0.000 2.115 94 R HA 0.073 4.415 4.340 0.003 0.000 0.226 94 R C 2.206 178.510 176.300 0.007 0.000 1.100 94 R CA 1.385 57.479 56.100 -0.010 0.000 0.980 94 R CB -0.815 29.419 30.300 -0.110 0.000 0.875 94 R HN 0.368 nan 8.270 nan 0.000 0.445 95 A N 1.151 123.929 122.820 -0.070 0.000 1.902 95 A HA -0.173 4.149 4.320 0.003 0.000 0.217 95 A C 2.096 179.593 177.584 -0.144 0.000 1.181 95 A CA 1.860 53.840 52.037 -0.096 0.000 0.623 95 A CB -0.249 18.686 19.000 -0.108 0.000 0.818 95 A HN 0.469 nan 8.150 nan 0.000 0.443 96 K N -2.874 117.386 120.400 -0.233 0.000 2.509 96 K HA 0.060 4.382 4.320 0.003 0.000 0.205 96 K C 1.796 178.209 176.600 -0.310 0.000 1.336 96 K CA 0.135 56.183 56.287 -0.398 0.000 0.912 96 K CB -0.360 31.679 32.500 -0.768 0.000 1.568 96 K HN 0.426 nan 8.250 nan 0.000 0.475 97 W N 0.727 122.070 121.300 0.072 0.000 2.333 97 W HA -0.237 4.424 4.660 0.003 0.000 0.316 97 W C 2.238 178.805 176.519 0.080 0.000 1.215 97 W CA 1.166 58.564 57.345 0.089 0.000 1.278 97 W CB -0.675 28.847 29.460 0.103 0.000 1.154 97 W HN 0.266 nan 8.180 nan 0.000 0.486 98 Y N 1.695 122.084 120.300 0.148 0.000 2.097 98 Y HA -0.154 4.398 4.550 0.003 0.000 0.282 98 Y C -0.735 175.171 175.900 0.010 0.000 1.152 98 Y CA 1.216 59.338 58.100 0.038 0.000 1.136 98 Y CB -2.061 36.392 38.460 -0.012 0.000 0.975 98 Y HN -0.197 nan 8.280 nan 0.000 0.498 99 P HA -0.170 nan 4.420 nan 0.000 0.216 99 P C 1.491 178.721 177.300 -0.118 0.000 1.150 99 P CA 2.361 65.257 63.100 -0.339 0.000 0.837 99 P CB -0.091 31.495 31.700 -0.191 0.000 0.786 100 E N -0.303 119.907 120.200 0.016 0.000 2.031 100 E HA -0.140 4.212 4.350 0.003 0.000 0.193 100 E C 1.789 178.527 176.600 0.229 0.000 0.994 100 E CA 1.281 57.792 56.400 0.185 0.000 0.800 100 E CB -0.361 29.490 29.700 0.252 0.000 0.752 100 E HN -0.066 nan 8.360 nan 0.000 0.447 101 V N 1.497 121.432 119.914 0.035 0.000 2.568 101 V HA -0.223 3.898 4.120 0.003 0.000 0.253 101 V C 2.459 178.407 176.094 -0.244 0.000 1.072 101 V CA 1.452 63.560 62.300 -0.320 0.000 1.084 101 V CB -0.547 30.926 31.823 -0.583 0.000 0.676 101 V HN 0.206 nan 8.190 nan 0.000 0.469 102 R N -0.603 119.793 120.500 -0.173 0.000 2.080 102 R HA -0.049 4.292 4.340 0.003 0.000 0.222 102 R C 2.227 178.493 176.300 -0.057 0.000 1.107 102 R CA 1.581 57.578 56.100 -0.172 0.000 0.980 102 R CB -0.844 29.239 30.300 -0.362 0.000 0.879 102 R HN 0.747 nan 8.270 nan 0.000 0.439 103 H N -0.064 118.921 119.070 -0.142 0.000 2.289 103 H HA -0.180 4.378 4.556 0.003 0.000 0.294 103 H C 1.918 177.134 175.328 -0.186 0.000 1.095 103 H CA 2.167 58.109 56.048 -0.177 0.000 1.256 103 H CB 0.126 29.757 29.762 -0.218 0.000 1.359 103 H HN 0.299 nan 8.280 nan 0.000 0.487 104 H N -1.275 117.957 119.070 0.270 0.000 2.372 104 H HA 0.063 4.620 4.556 0.003 0.000 0.301 104 H C 0.453 175.862 175.328 0.135 0.000 1.065 104 H CA 1.121 57.308 56.048 0.232 0.000 1.364 104 H CB 0.061 30.022 29.762 0.332 0.000 1.406 104 H HN 0.283 nan 8.280 nan 0.000 0.521 105 C N 4.409 123.793 119.300 0.140 0.000 2.816 105 C HA 0.275 4.737 4.460 0.003 0.000 0.255 105 C C -2.268 172.715 174.990 -0.012 0.000 1.141 105 C CA -1.468 57.584 59.018 0.057 0.000 1.554 105 C CB 0.820 28.587 27.740 0.046 0.000 1.778 105 C HN 0.235 nan 8.230 nan 0.000 0.429 106 P HA 0.263 nan 4.420 nan 0.000 0.287 106 P C -0.000 177.305 177.300 0.009 0.000 1.281 106 P CA 0.510 63.602 63.100 -0.014 0.000 0.781 106 P CB 0.567 32.252 31.700 -0.026 0.000 0.903 107 N N -0.711 117.998 118.700 0.015 0.000 2.984 107 N HA -0.061 4.680 4.740 0.003 0.000 0.199 107 N C -0.749 174.787 175.510 0.043 0.000 0.934 107 N CA 0.227 53.294 53.050 0.028 0.000 1.043 107 N CB -1.109 37.394 38.487 0.027 0.000 1.015 107 N HN 0.421 nan 8.380 nan 0.000 0.557 108 T N 1.696 116.280 114.554 0.050 0.000 2.795 108 T HA 0.409 4.761 4.350 0.003 0.000 0.282 108 T C -2.580 172.180 174.700 0.100 0.000 0.980 108 T CA -1.011 61.146 62.100 0.094 0.000 1.012 108 T CB 1.643 70.618 68.868 0.178 0.000 0.936 108 T HN -0.156 nan 8.240 nan 0.000 0.457 109 P HA 0.123 nan 4.420 nan 0.000 0.258 109 P C -0.698 176.674 177.300 0.120 0.000 1.172 109 P CA 0.317 63.469 63.100 0.085 0.000 0.762 109 P CB 0.129 31.870 31.700 0.068 0.000 0.764 110 I N 4.690 125.313 120.570 0.088 0.000 2.441 110 I HA 0.418 4.590 4.170 0.003 0.000 0.295 110 I C 0.199 176.358 176.117 0.070 0.000 0.994 110 I CA -0.711 60.648 61.300 0.098 0.000 1.144 110 I CB 1.461 39.499 38.000 0.062 0.000 1.314 110 I HN 0.140 nan 8.210 nan 0.000 0.445 111 I N 6.572 127.187 120.570 0.075 0.000 2.478 111 I HA 0.233 4.405 4.170 0.003 0.000 0.287 111 I C -0.938 175.228 176.117 0.081 0.000 1.042 111 I CA -0.775 60.557 61.300 0.052 0.000 1.067 111 I CB 2.254 40.251 38.000 -0.004 0.000 1.233 111 I HN 0.304 nan 8.210 nan 0.000 0.431 112 L N 8.742 130.053 121.223 0.147 0.000 2.281 112 L HA 0.452 4.794 4.340 0.003 0.000 0.285 112 L C -0.668 176.396 176.870 0.323 0.000 1.074 112 L CA 0.032 55.034 54.840 0.270 0.000 0.817 112 L CB 1.161 43.410 42.059 0.316 0.000 1.168 112 L HN 0.285 nan 8.230 nan 0.000 0.434 113 V N 4.920 124.975 119.914 0.235 0.000 2.448 113 V HA 0.631 4.753 4.120 0.003 0.000 0.295 113 V C 0.605 176.592 176.094 -0.178 0.000 1.025 113 V CA -0.508 61.805 62.300 0.023 0.000 0.859 113 V CB 1.385 33.139 31.823 -0.114 0.000 0.988 113 V HN 0.891 nan 8.190 nan 0.000 0.431 114 G N 2.890 111.459 108.800 -0.385 0.000 2.319 114 G HA2 0.578 4.540 3.960 0.003 0.000 0.308 114 G HA3 0.578 4.540 3.960 0.003 0.000 0.308 114 G C 0.090 174.697 174.900 -0.489 0.000 1.117 114 G CA -0.083 44.465 45.100 -0.920 0.000 0.903 114 G HN 0.769 nan 8.290 nan 0.000 0.436 115 T N -0.736 113.552 114.554 -0.442 0.000 2.937 115 T HA 0.517 4.869 4.350 0.003 0.000 0.283 115 T C 0.416 175.019 174.700 -0.162 0.000 1.012 115 T CA -0.789 61.177 62.100 -0.224 0.000 0.997 115 T CB 1.339 70.117 68.868 -0.149 0.000 1.136 115 T HN 0.629 nan 8.240 nan 0.000 0.551 116 K N -0.178 120.169 120.400 -0.087 0.000 3.071 116 K HA -0.161 4.161 4.320 0.003 0.000 0.265 116 K C 0.805 177.361 176.600 -0.074 0.000 1.060 116 K CA 0.457 56.708 56.287 -0.060 0.000 0.767 116 K CB -1.625 30.851 32.500 -0.040 0.000 1.241 116 K HN 0.534 nan 8.250 nan 0.000 0.486 117 L N 2.160 123.332 121.223 -0.085 0.000 2.043 117 L HA -0.236 4.106 4.340 0.003 0.000 0.212 117 L C 2.246 179.081 176.870 -0.059 0.000 1.075 117 L CA 2.664 57.459 54.840 -0.075 0.000 0.752 117 L CB -0.355 41.659 42.059 -0.075 0.000 0.891 117 L HN 0.432 nan 8.230 nan 0.000 0.432 118 D N -0.814 119.548 120.400 -0.064 0.000 2.265 118 D HA -0.272 4.370 4.640 0.003 0.000 0.208 118 D C 2.025 178.291 176.300 -0.056 0.000 0.977 118 D CA 1.719 55.681 54.000 -0.064 0.000 0.871 118 D CB -0.484 40.263 40.800 -0.088 0.000 0.925 118 D HN 0.510 nan 8.370 nan 0.000 0.485 119 L N -0.242 120.949 121.223 -0.053 0.000 2.249 119 L HA 0.092 4.434 4.340 0.003 0.000 0.207 119 L C 2.888 179.741 176.870 -0.029 0.000 1.090 119 L CA 0.101 54.917 54.840 -0.040 0.000 0.802 119 L CB -0.358 41.681 42.059 -0.034 0.000 0.947 119 L HN -0.069 nan 8.230 nan 0.000 0.453 120 R N 0.611 121.092 120.500 -0.030 0.000 2.200 120 R HA -0.162 4.179 4.340 0.003 0.000 0.234 120 R C 0.290 176.581 176.300 -0.015 0.000 1.127 120 R CA 1.477 57.565 56.100 -0.021 0.000 0.989 120 R CB 0.051 30.339 30.300 -0.020 0.000 0.869 120 R HN 0.378 nan 8.270 nan 0.000 0.459 121 D N -0.200 120.188 120.400 -0.020 0.000 2.538 121 D HA 0.028 4.670 4.640 0.003 0.000 0.231 121 D C -0.815 175.474 176.300 -0.019 0.000 1.229 121 D CA -0.135 53.855 54.000 -0.017 0.000 0.828 121 D CB 0.333 41.122 40.800 -0.018 0.000 1.035 121 D HN 0.204 nan 8.370 nan 0.000 0.495 122 D N 1.166 121.553 120.400 -0.020 0.000 2.210 122 D HA 0.055 4.697 4.640 0.003 0.000 0.249 122 D C 1.606 177.897 176.300 -0.014 0.000 1.078 122 D CA -0.469 53.519 54.000 -0.021 0.000 0.875 122 D CB 1.520 42.304 40.800 -0.026 0.000 1.175 122 D HN -0.115 nan 8.370 nan 0.000 0.440 123 K N 2.675 123.067 120.400 -0.014 0.000 1.969 123 K HA -0.213 4.109 4.320 0.003 0.000 0.216 123 K C 1.283 177.879 176.600 -0.007 0.000 1.048 123 K CA 1.398 57.679 56.287 -0.009 0.000 0.948 123 K CB -0.379 32.116 32.500 -0.010 0.000 0.726 123 K HN 0.371 nan 8.250 nan 0.000 0.442 124 D N 0.373 120.768 120.400 -0.007 0.000 2.182 124 D HA -0.107 4.535 4.640 0.003 0.000 0.201 124 D C 1.562 177.860 176.300 -0.002 0.000 0.986 124 D CA 1.586 55.583 54.000 -0.004 0.000 0.847 124 D CB -0.062 40.735 40.800 -0.005 0.000 0.942 124 D HN 0.369 nan 8.370 nan 0.000 0.467 125 T N 0.144 114.695 114.554 -0.005 0.000 2.821 125 T HA -0.070 4.282 4.350 0.003 0.000 0.267 125 T C 1.854 176.555 174.700 0.002 0.000 1.046 125 T CA 0.415 62.514 62.100 -0.002 0.000 1.139 125 T CB 0.042 68.906 68.868 -0.007 0.000 0.871 125 T HN 0.174 nan 8.240 nan 0.000 0.454 126 I N 1.174 121.744 120.570 -0.001 0.000 2.252 126 I HA -0.054 4.117 4.170 0.003 0.000 0.245 126 I C 2.650 178.770 176.117 0.004 0.000 1.102 126 I CA 1.250 62.551 61.300 0.002 0.000 1.385 126 I CB -0.876 37.124 38.000 -0.000 0.000 1.064 126 I HN 0.238 nan 8.210 nan 0.000 0.414 127 E N 1.279 121.481 120.200 0.003 0.000 2.028 127 E HA -0.173 4.179 4.350 0.003 0.000 0.190 127 E C 2.098 178.702 176.600 0.007 0.000 0.984 127 E CA 0.950 57.353 56.400 0.005 0.000 0.800 127 E CB 0.140 29.841 29.700 0.003 0.000 0.758 127 E HN 0.250 nan 8.360 nan 0.000 0.448 128 K N 0.777 121.181 120.400 0.008 0.000 2.044 128 K HA -0.131 4.190 4.320 0.003 0.000 0.210 128 K C 2.435 179.043 176.600 0.014 0.000 1.049 128 K CA 0.718 57.011 56.287 0.011 0.000 0.927 128 K CB -0.816 31.691 32.500 0.011 0.000 0.713 128 K HN 0.219 nan 8.250 nan 0.000 0.443 129 L N 1.022 122.254 121.223 0.014 0.000 2.046 129 L HA -0.188 4.154 4.340 0.003 0.000 0.208 129 L C 2.699 179.580 176.870 0.017 0.000 1.077 129 L CA 1.322 56.173 54.840 0.018 0.000 0.747 129 L CB -0.309 41.760 42.059 0.018 0.000 0.896 129 L HN 0.224 nan 8.230 nan 0.000 0.432 130 K N 0.303 120.711 120.400 0.013 0.000 2.103 130 K HA -0.232 4.089 4.320 0.003 0.000 0.207 130 K C 1.856 178.464 176.600 0.013 0.000 1.048 130 K CA 1.628 57.923 56.287 0.013 0.000 0.930 130 K CB 0.012 32.518 32.500 0.010 0.000 0.716 130 K HN 0.358 nan 8.250 nan 0.000 0.444 131 E N 0.397 120.605 120.200 0.013 0.000 2.097 131 E HA -0.200 4.151 4.350 0.003 0.000 0.196 131 E C 1.121 177.730 176.600 0.015 0.000 1.000 131 E CA 1.353 57.761 56.400 0.013 0.000 0.804 131 E CB 0.017 29.725 29.700 0.013 0.000 0.740 131 E HN 0.281 nan 8.360 nan 0.000 0.454 132 K N 1.260 121.671 120.400 0.018 0.000 2.551 132 K HA 0.027 4.349 4.320 0.003 0.000 0.204 132 K C -0.378 176.235 176.600 0.022 0.000 1.033 132 K CA 0.035 56.334 56.287 0.021 0.000 1.187 132 K CB -0.138 32.377 32.500 0.025 0.000 0.900 132 K HN 0.105 nan 8.250 nan 0.000 0.499 133 K N -0.032 120.379 120.400 0.019 0.000 3.311 133 K HA -0.228 4.094 4.320 0.003 0.000 0.270 133 K C -0.848 175.765 176.600 0.022 0.000 0.927 133 K CA 0.532 56.830 56.287 0.018 0.000 0.706 133 K CB -1.624 30.887 32.500 0.017 0.000 1.418 133 K HN 0.025 nan 8.250 nan 0.000 0.459 134 L N -0.028 121.209 121.223 0.023 0.000 2.327 134 L HA 0.711 5.052 4.340 0.003 0.000 0.258 134 L C -0.421 176.463 176.870 0.023 0.000 1.024 134 L CA -0.239 54.617 54.840 0.028 0.000 0.825 134 L CB 2.372 44.452 42.059 0.034 0.000 1.386 134 L HN 0.413 nan 8.230 nan 0.000 0.417 135 T N 1.383 115.951 114.554 0.023 0.000 2.932 135 T HA 0.637 4.989 4.350 0.003 0.000 0.318 135 T C -2.797 171.908 174.700 0.008 0.000 1.265 135 T CA -1.133 60.976 62.100 0.015 0.000 1.036 135 T CB 1.665 70.541 68.868 0.012 0.000 1.209 135 T HN 0.310 nan 8.240 nan 0.000 0.484 136 P HA 0.138 nan 4.420 nan 0.000 0.269 136 P C -0.408 176.867 177.300 -0.042 0.000 1.200 136 P CA -0.364 62.729 63.100 -0.011 0.000 0.779 136 P CB 0.259 31.955 31.700 -0.008 0.000 0.841 137 I N 1.126 121.646 120.570 -0.082 0.000 2.371 137 I HA 0.105 4.276 4.170 0.003 0.000 0.290 137 I C 1.216 177.272 176.117 -0.102 0.000 1.028 137 I CA -0.023 61.154 61.300 -0.207 0.000 1.345 137 I CB 0.199 37.945 38.000 -0.423 0.000 1.407 137 I HN 0.390 nan 8.210 nan 0.000 0.501 138 T N 2.985 117.490 114.554 -0.082 0.000 2.882 138 T HA 0.132 4.484 4.350 0.003 0.000 0.287 138 T C 1.114 175.859 174.700 0.075 0.000 1.014 138 T CA -0.289 61.825 62.100 0.024 0.000 1.049 138 T CB 1.004 69.896 68.868 0.041 0.000 1.001 138 T HN 0.532 nan 8.240 nan 0.000 0.525 139 Y N 2.861 123.213 120.300 0.086 0.000 2.207 139 Y HA 0.054 4.606 4.550 0.003 0.000 0.287 139 Y C -1.156 174.836 175.900 0.154 0.000 1.156 139 Y CA 1.202 59.420 58.100 0.195 0.000 1.182 139 Y CB -1.492 37.056 38.460 0.146 0.000 0.979 139 Y HN 0.541 nan 8.280 nan 0.000 0.521 140 P HA -0.159 nan 4.420 nan 0.000 0.216 140 P C 1.273 178.526 177.300 -0.078 0.000 1.153 140 P CA 2.191 65.328 63.100 0.062 0.000 0.844 140 P CB -0.067 31.701 31.700 0.114 0.000 0.787 141 Q N -0.877 118.889 119.800 -0.058 0.000 2.050 141 Q HA -0.098 4.244 4.340 0.003 0.000 0.202 141 Q C 2.405 178.370 176.000 -0.059 0.000 0.980 141 Q CA 1.716 57.503 55.803 -0.026 0.000 0.840 141 Q CB -1.120 27.574 28.738 -0.074 0.000 0.898 141 Q HN 0.262 nan 8.270 nan 0.000 0.424 142 G N 1.114 109.741 108.800 -0.288 0.000 2.422 142 G HA2 -0.243 3.719 3.960 0.003 0.000 0.218 142 G HA3 -0.243 3.719 3.960 0.003 0.000 0.218 142 G C 1.398 175.539 174.900 -1.266 0.000 1.146 142 G CA 0.616 45.296 45.100 -0.700 0.000 0.769 142 G HN 0.236 nan 8.290 nan 0.000 0.547 143 L N 1.364 122.028 121.223 -0.931 0.000 2.056 143 L HA 0.204 4.546 4.340 0.003 0.000 0.207 143 L C 3.008 179.685 176.870 -0.321 0.000 1.078 143 L CA 2.115 56.612 54.840 -0.570 0.000 0.749 143 L CB -0.774 41.058 42.059 -0.378 0.000 0.901 143 L HN 0.216 nan 8.230 nan 0.000 0.433 144 A N -0.794 121.884 122.820 -0.235 0.000 1.902 144 A HA -0.259 4.063 4.320 0.003 0.000 0.217 144 A C 2.327 179.790 177.584 -0.202 0.000 1.181 144 A CA 2.206 54.151 52.037 -0.154 0.000 0.623 144 A CB -0.705 18.239 19.000 -0.094 0.000 0.818 144 A HN 0.536 nan 8.150 nan 0.000 0.443 145 M N 0.261 119.707 119.600 -0.258 0.000 2.086 145 M HA -0.054 4.428 4.480 0.003 0.000 0.261 145 M C 2.192 178.303 176.300 -0.316 0.000 1.067 145 M CA 1.772 56.869 55.300 -0.339 0.000 1.116 145 M CB -0.705 31.622 32.600 -0.454 0.000 1.348 145 M HN 0.388 nan 8.290 nan 0.000 0.407 146 A N -0.290 122.340 122.820 -0.317 0.000 1.948 146 A HA -0.246 4.076 4.320 0.003 0.000 0.220 146 A C 2.184 179.667 177.584 -0.170 0.000 1.177 146 A CA 2.191 54.106 52.037 -0.202 0.000 0.636 146 A CB -0.714 18.207 19.000 -0.132 0.000 0.815 146 A HN 0.629 nan 8.150 nan 0.000 0.449 147 K N -1.024 119.275 120.400 -0.167 0.000 2.076 147 K HA -0.077 4.245 4.320 0.003 0.000 0.204 147 K C 2.115 178.616 176.600 -0.165 0.000 1.051 147 K CA 1.085 57.294 56.287 -0.130 0.000 0.949 147 K CB -0.135 32.308 32.500 -0.096 0.000 0.726 147 K HN 0.645 nan 8.250 nan 0.000 0.443 148 E N 1.356 121.436 120.200 -0.200 0.000 2.097 148 E HA -0.203 4.149 4.350 0.003 0.000 0.196 148 E C 1.690 178.100 176.600 -0.318 0.000 1.000 148 E CA 1.403 57.675 56.400 -0.214 0.000 0.804 148 E CB -0.032 29.534 29.700 -0.223 0.000 0.740 148 E HN 0.433 nan 8.360 nan 0.000 0.454 149 I N -3.530 116.752 120.570 -0.479 0.000 3.875 149 I HA 0.346 4.518 4.170 0.003 0.000 0.329 149 I C 0.868 176.659 176.117 -0.543 0.000 1.295 149 I CA 0.349 61.090 61.300 -0.932 0.000 1.129 149 I CB 0.121 37.422 38.000 -1.165 0.000 1.008 149 I HN 0.094 nan 8.210 nan 0.000 0.413 150 G N 2.265 110.903 108.800 -0.270 0.000 2.359 150 G HA2 -0.138 3.824 3.960 0.003 0.000 0.298 150 G HA3 -0.138 3.824 3.960 0.003 0.000 0.298 150 G C 0.155 174.999 174.900 -0.092 0.000 1.030 150 G CA 0.185 45.208 45.100 -0.129 0.000 1.149 150 G HN 0.948 nan 8.290 nan 0.000 0.512 151 A N 0.001 122.767 122.820 -0.091 0.000 2.301 151 A HA 0.797 5.119 4.320 0.003 0.000 0.312 151 A C 1.627 179.213 177.584 0.004 0.000 1.182 151 A CA 0.264 52.282 52.037 -0.032 0.000 0.826 151 A CB 1.325 20.313 19.000 -0.020 0.000 1.134 151 A HN 1.743 nan 8.150 nan 0.000 0.501 152 V N -0.697 119.230 119.914 0.021 0.000 2.594 152 V HA 0.054 4.175 4.120 0.003 0.000 0.253 152 V C 0.440 176.558 176.094 0.040 0.000 1.069 152 V CA 1.442 63.758 62.300 0.027 0.000 1.082 152 V CB -0.894 30.946 31.823 0.028 0.000 0.680 152 V HN 0.652 nan 8.190 nan 0.000 0.469 153 K N -0.818 119.614 120.400 0.054 0.000 2.556 153 K HA 0.426 4.747 4.320 0.003 0.000 0.274 153 K C -2.048 174.639 176.600 0.145 0.000 0.966 153 K CA -0.472 55.861 56.287 0.076 0.000 0.865 153 K CB 2.407 34.927 32.500 0.033 0.000 1.444 153 K HN 0.190 nan 8.250 nan 0.000 0.433 154 Y N 2.222 122.529 120.300 0.013 0.000 2.329 154 Y HA 0.524 5.076 4.550 0.003 0.000 0.328 154 Y C -1.587 174.335 175.900 0.036 0.000 0.992 154 Y CA -0.877 57.232 58.100 0.015 0.000 1.151 154 Y CB 0.760 39.201 38.460 -0.031 0.000 1.150 154 Y HN 0.480 nan 8.280 nan 0.000 0.450 155 L N 5.210 126.138 121.223 -0.491 0.000 2.333 155 L HA 0.671 5.013 4.340 0.003 0.000 0.263 155 L C -0.856 175.663 176.870 -0.585 0.000 1.014 155 L CA -1.034 53.514 54.840 -0.487 0.000 0.820 155 L CB 2.683 44.593 42.059 -0.248 0.000 1.352 155 L HN 0.538 nan 8.230 nan 0.000 0.421 156 E N 0.893 120.849 120.200 -0.407 0.000 2.266 156 E HA 0.646 4.998 4.350 0.003 0.000 0.268 156 E C -1.296 175.192 176.600 -0.187 0.000 0.879 156 E CA -0.681 55.543 56.400 -0.294 0.000 0.762 156 E CB 2.704 32.279 29.700 -0.208 0.000 1.199 156 E HN 0.733 nan 8.360 nan 0.000 0.422 157 C N -0.299 118.902 119.300 -0.164 0.000 3.295 157 C HA 0.809 5.270 4.460 0.003 0.000 0.341 157 C C -1.064 173.877 174.990 -0.082 0.000 1.418 157 C CA -0.832 58.122 59.018 -0.107 0.000 1.240 157 C CB 1.372 29.053 27.740 -0.098 0.000 1.562 157 C HN 0.638 nan 8.230 nan 0.000 0.457 158 S N 0.004 115.678 115.700 -0.042 0.000 2.756 158 S HA 0.641 5.113 4.470 0.003 0.000 0.303 158 S C 0.608 175.226 174.600 0.028 0.000 1.135 158 S CA 0.333 58.518 58.200 -0.025 0.000 1.066 158 S CB 1.176 64.347 63.200 -0.048 0.000 1.008 158 S HN 2.135 nan 8.310 nan 0.000 0.482 159 A N 4.970 127.843 122.820 0.089 0.000 2.172 159 A HA 0.123 4.445 4.320 0.003 0.000 0.216 159 A C 1.664 179.419 177.584 0.286 0.000 1.154 159 A CA 0.721 52.878 52.037 0.200 0.000 0.701 159 A CB -0.370 18.773 19.000 0.239 0.000 0.789 159 A HN 0.840 nan 8.150 nan 0.000 0.465 160 L N -0.731 120.507 121.223 0.025 0.000 2.130 160 L HA -0.024 4.318 4.340 0.003 0.000 0.200 160 L C 2.410 179.195 176.870 -0.141 0.000 1.075 160 L CA 1.878 56.533 54.840 -0.308 0.000 0.768 160 L CB -0.031 41.674 42.059 -0.590 0.000 0.933 160 L HN 0.524 nan 8.230 nan 0.000 0.451 161 T N -4.082 110.419 114.554 -0.088 0.000 3.145 161 T HA 0.106 4.458 4.350 0.003 0.000 0.255 161 T C 0.804 175.499 174.700 -0.007 0.000 1.039 161 T CA -0.212 61.857 62.100 -0.052 0.000 0.928 161 T CB 0.309 69.141 68.868 -0.059 0.000 1.029 161 T HN 0.444 nan 8.240 nan 0.000 0.554 162 Q N -0.358 119.457 119.800 0.025 0.000 2.401 162 Q HA -0.224 4.118 4.340 0.003 0.000 0.244 162 Q C 0.144 176.167 176.000 0.038 0.000 0.941 162 Q CA 0.451 56.289 55.803 0.058 0.000 1.179 162 Q CB -1.110 27.669 28.738 0.070 0.000 1.665 162 Q HN 0.450 nan 8.270 nan 0.000 0.547 163 R N 0.051 120.555 120.500 0.007 0.000 2.449 163 R HA 0.234 4.575 4.340 0.003 0.000 0.296 163 R C 1.414 177.706 176.300 -0.012 0.000 1.047 163 R CA 1.688 57.784 56.100 -0.007 0.000 1.018 163 R CB 0.137 30.422 30.300 -0.026 0.000 0.962 163 R HN 0.338 nan 8.270 nan 0.000 0.428 164 G N 3.293 112.086 108.800 -0.012 0.000 2.302 164 G HA2 -0.409 3.553 3.960 0.003 0.000 0.263 164 G HA3 -0.409 3.553 3.960 0.003 0.000 0.263 164 G C 0.731 175.621 174.900 -0.016 0.000 0.995 164 G CA 0.529 45.610 45.100 -0.031 0.000 0.622 164 G HN 0.544 nan 8.290 nan 0.000 0.538 165 L N 1.300 122.542 121.223 0.031 0.000 1.952 165 L HA -0.074 4.268 4.340 0.003 0.000 0.231 165 L C 2.791 179.755 176.870 0.158 0.000 1.088 165 L CA 3.533 58.434 54.840 0.102 0.000 0.802 165 L CB -0.894 41.274 42.059 0.180 0.000 0.903 165 L HN 0.484 nan 8.230 nan 0.000 0.439 166 K N -1.689 118.852 120.400 0.234 0.000 2.127 166 K HA -0.276 4.046 4.320 0.003 0.000 0.212 166 K C 1.808 178.509 176.600 0.167 0.000 1.050 166 K CA 2.469 58.935 56.287 0.299 0.000 0.929 166 K CB -0.415 32.218 32.500 0.220 0.000 0.715 166 K HN 0.573 nan 8.250 nan 0.000 0.457 167 T N 0.634 115.225 114.554 0.062 0.000 2.759 167 T HA -0.123 4.229 4.350 0.003 0.000 0.269 167 T C 1.852 176.498 174.700 -0.090 0.000 1.042 167 T CA 1.409 63.508 62.100 -0.002 0.000 1.140 167 T CB -0.224 68.629 68.868 -0.026 0.000 0.864 167 T HN 0.057 nan 8.240 nan 0.000 0.455 168 V N 0.802 120.594 119.914 -0.203 0.000 2.380 168 V HA -0.193 3.929 4.120 0.003 0.000 0.251 168 V C 2.025 177.771 176.094 -0.580 0.000 1.063 168 V CA 1.790 63.823 62.300 -0.445 0.000 1.055 168 V CB -0.738 30.674 31.823 -0.685 0.000 0.657 168 V HN 0.478 nan 8.190 nan 0.000 0.455 169 F N -0.492 119.293 119.950 -0.276 0.000 2.473 169 F HA 0.031 4.560 4.527 0.003 0.000 0.294 169 F C 2.223 177.967 175.800 -0.093 0.000 1.103 169 F CA 0.759 58.595 58.000 -0.273 0.000 1.442 169 F CB -0.404 38.209 39.000 -0.645 0.000 1.097 169 F HN 0.162 nan 8.300 nan 0.000 0.547 170 D N 0.409 120.867 120.400 0.096 0.000 2.117 170 D HA -0.126 4.515 4.640 0.003 0.000 0.198 170 D C 2.014 178.336 176.300 0.036 0.000 0.982 170 D CA 1.065 55.116 54.000 0.086 0.000 0.828 170 D CB -0.189 40.657 40.800 0.076 0.000 0.967 170 D HN 0.232 nan 8.370 nan 0.000 0.464 171 E N 0.895 121.089 120.200 -0.009 0.000 2.150 171 E HA -0.066 4.286 4.350 0.003 0.000 0.193 171 E C 2.080 178.667 176.600 -0.021 0.000 0.985 171 E CA 0.438 56.827 56.400 -0.019 0.000 0.814 171 E CB -0.136 29.539 29.700 -0.042 0.000 0.752 171 E HN 0.175 nan 8.360 nan 0.000 0.466 172 A N 1.279 124.069 122.820 -0.050 0.000 1.883 172 A HA -0.172 4.150 4.320 0.003 0.000 0.217 172 A C 2.329 179.922 177.584 0.016 0.000 1.186 172 A CA 1.275 53.289 52.037 -0.038 0.000 0.624 172 A CB -0.707 18.246 19.000 -0.078 0.000 0.822 172 A HN 0.185 nan 8.150 nan 0.000 0.444 173 I N -0.785 119.812 120.570 0.045 0.000 2.226 173 I HA -0.270 3.901 4.170 0.003 0.000 0.245 173 I C 2.675 178.817 176.117 0.042 0.000 1.100 173 I CA 1.371 62.706 61.300 0.058 0.000 1.374 173 I CB -0.306 37.743 38.000 0.082 0.000 1.057 173 I HN 0.284 nan 8.210 nan 0.000 0.413 174 R N 0.684 121.205 120.500 0.035 0.000 2.189 174 R HA -0.066 4.276 4.340 0.003 0.000 0.223 174 R C 2.263 178.578 176.300 0.026 0.000 1.092 174 R CA 1.183 57.300 56.100 0.029 0.000 0.989 174 R CB -0.362 29.953 30.300 0.025 0.000 0.876 174 R HN 0.352 nan 8.270 nan 0.000 0.457 175 A N 0.385 123.219 122.820 0.023 0.000 2.119 175 A HA -0.008 4.314 4.320 0.003 0.000 0.217 175 A C 2.077 179.678 177.584 0.029 0.000 1.153 175 A CA 0.783 52.835 52.037 0.025 0.000 0.692 175 A CB 0.137 19.152 19.000 0.024 0.000 0.799 175 A HN 0.096 nan 8.150 nan 0.000 0.458 176 V N -0.605 119.327 119.914 0.030 0.000 2.672 176 V HA -0.016 4.105 4.120 0.003 0.000 0.242 176 V C 2.340 178.452 176.094 0.030 0.000 1.059 176 V CA 0.994 63.313 62.300 0.031 0.000 1.081 176 V CB -0.357 31.485 31.823 0.032 0.000 0.752 176 V HN 0.528 nan 8.190 nan 0.000 0.472 177 L N -0.852 120.390 121.223 0.031 0.000 2.141 177 L HA 0.002 4.344 4.340 0.003 0.000 0.209 177 L C 1.135 178.021 176.870 0.026 0.000 1.094 177 L CA 0.625 55.483 54.840 0.029 0.000 0.763 177 L CB -0.399 41.679 42.059 0.031 0.000 0.908 177 L HN 0.473 nan 8.230 nan 0.000 0.437 178 C N 0.000 119.315 119.300 0.025 0.000 2.653 178 C HA 0.000 4.462 4.460 0.003 0.000 0.325 178 C CA 0.000 59.032 59.018 0.023 0.000 1.963 178 C CB 0.000 27.753 27.740 0.022 0.000 2.134 178 C HN 0.000 nan 8.230 nan 0.000 0.568