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 3hql_1_B DATA FIRST_RESID 28 DATA SEQUENCE KVVKFSYMWT INNFSFCREE MGEVIKSSTF SSXXXXKLKW CLRVNPKGLD DATA SEQUENCE EESKDYLSLY LLLVSCXKSE VRAKFKFSIL NAKGEETKAM ESQRAYRFVQ DATA SEQUENCE GKDWGFKKFI RRGFLLDEAN GLLPDDKLTL FCEVSVV 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.631 176.600 0.051 0.000 0.988 28 K CA 0.000 56.313 56.287 0.043 0.000 0.838 28 K CB 0.000 32.520 32.500 0.033 0.000 1.064 29 V N 1.930 121.876 119.914 0.053 0.000 2.487 29 V HA 0.799 4.912 4.120 -0.013 0.000 0.298 29 V C -1.561 174.582 176.094 0.082 0.000 1.028 29 V CA -0.664 61.673 62.300 0.062 0.000 0.860 29 V CB 1.487 33.339 31.823 0.047 0.000 0.991 29 V HN 0.380 nan 8.190 nan 0.000 0.427 30 V N 6.726 126.708 119.914 0.114 0.000 2.482 30 V HA 0.565 4.677 4.120 -0.013 0.000 0.295 30 V C -0.334 175.893 176.094 0.222 0.000 1.026 30 V CA -0.745 61.657 62.300 0.168 0.000 0.856 30 V CB 1.673 33.609 31.823 0.189 0.000 1.001 30 V HN 0.933 nan 8.190 nan 0.000 0.424 31 K N 5.138 125.661 120.400 0.206 0.000 2.345 31 K HA 0.836 5.148 4.320 -0.013 0.000 0.255 31 K C -1.388 175.361 176.600 0.249 0.000 0.934 31 K CA -0.508 55.859 56.287 0.132 0.000 0.801 31 K CB 1.828 34.356 32.500 0.046 0.000 1.137 31 K HN 0.624 nan 8.250 nan 0.000 0.424 32 F N -0.411 119.530 119.950 -0.014 0.000 2.711 32 F HA 0.646 5.167 4.527 -0.010 0.000 0.313 32 F C -1.078 174.693 175.800 -0.049 0.000 1.141 32 F CA -0.959 57.042 58.000 0.002 0.000 0.941 32 F CB 1.303 40.325 39.000 0.037 0.000 1.349 32 F HN 0.434 nan 8.300 nan 0.000 0.464 33 S N 0.262 116.012 115.700 0.084 0.000 2.618 33 S HA 0.785 5.247 4.470 -0.013 0.000 0.277 33 S C -2.190 172.343 174.600 -0.111 0.000 1.138 33 S CA -0.711 57.365 58.200 -0.207 0.000 0.844 33 S CB 2.298 65.324 63.200 -0.291 0.000 1.127 33 S HN 1.265 nan 8.310 nan 0.000 0.474 34 Y N 0.890 120.848 120.300 -0.569 0.000 2.441 34 Y HA 0.609 5.151 4.550 -0.014 0.000 0.334 34 Y C -1.133 174.604 175.900 -0.272 0.000 1.061 34 Y CA -0.909 56.860 58.100 -0.552 0.000 1.032 34 Y CB 2.064 39.658 38.460 -1.443 0.000 1.266 34 Y HN 0.992 nan 8.280 nan 0.000 0.441 35 M N 6.413 125.644 119.600 -0.616 0.000 2.149 35 M HA 0.283 4.755 4.480 -0.013 0.000 0.342 35 M C -1.985 174.004 176.300 -0.518 0.000 1.068 35 M CA -0.547 54.610 55.300 -0.239 0.000 0.991 35 M CB 0.808 33.411 32.600 0.004 0.000 1.596 35 M HN 0.827 nan 8.290 nan 0.000 0.439 36 W N 5.797 126.897 121.300 -0.333 0.000 2.361 36 W HA 0.468 5.119 4.660 -0.015 0.000 0.314 36 W C -1.270 175.222 176.519 -0.045 0.000 1.041 36 W CA -0.560 56.706 57.345 -0.130 0.000 1.241 36 W CB 1.275 30.788 29.460 0.087 0.000 1.279 36 W HN 0.521 nan 8.180 nan 0.000 0.436 37 T N 7.816 122.436 114.554 0.109 0.000 2.749 37 T HA 0.487 4.829 4.350 -0.013 0.000 0.287 37 T C -0.062 174.549 174.700 -0.149 0.000 0.970 37 T CA -0.333 61.731 62.100 -0.061 0.000 0.980 37 T CB 0.604 69.474 68.868 0.004 0.000 0.924 37 T HN 0.192 nan 8.240 nan 0.000 0.456 38 I N 4.154 124.551 120.570 -0.288 0.000 2.328 38 I HA 0.269 4.431 4.170 -0.013 0.000 0.287 38 I C 0.334 176.449 176.117 -0.004 0.000 1.012 38 I CA -0.719 60.459 61.300 -0.203 0.000 1.195 38 I CB 0.736 38.539 38.000 -0.328 0.000 1.350 38 I HN 0.572 nan 8.210 nan 0.000 0.464 39 N N 5.774 124.504 118.700 0.049 0.000 2.513 39 N HA 0.196 4.928 4.740 -0.013 0.000 0.274 39 N C 0.011 175.595 175.510 0.123 0.000 1.189 39 N CA -0.459 52.636 53.050 0.075 0.000 0.975 39 N CB 0.296 38.819 38.487 0.059 0.000 1.157 39 N HN 0.509 nan 8.380 nan 0.000 0.465 40 N N 0.589 119.377 118.700 0.147 0.000 2.727 40 N HA -0.242 4.490 4.740 -0.013 0.000 0.249 40 N C -0.010 175.654 175.510 0.257 0.000 1.048 40 N CA 0.335 53.525 53.050 0.233 0.000 0.714 40 N CB -1.133 37.444 38.487 0.151 0.000 0.959 40 N HN 0.505 nan 8.380 nan 0.000 0.544 41 F N 2.117 122.107 119.950 0.066 0.000 2.161 41 F HA -0.216 4.304 4.527 -0.011 0.000 0.300 41 F C 2.552 178.356 175.800 0.006 0.000 1.089 41 F CA 1.964 59.972 58.000 0.013 0.000 1.282 41 F CB -0.201 38.775 39.000 -0.039 0.000 1.010 41 F HN 0.331 nan 8.300 nan 0.000 0.485 42 S N -0.936 114.759 115.700 -0.007 0.000 2.474 42 S HA -0.193 4.269 4.470 -0.013 0.000 0.235 42 S C 1.752 176.124 174.600 -0.380 0.000 0.997 42 S CA 0.926 58.993 58.200 -0.222 0.000 0.949 42 S CB -1.300 61.736 63.200 -0.273 0.000 0.766 42 S HN 0.355 nan 8.310 nan 0.000 0.517 43 F N 1.307 121.180 119.950 -0.129 0.000 2.776 43 F HA 0.337 4.857 4.527 -0.013 0.000 0.300 43 F C 1.249 176.962 175.800 -0.144 0.000 1.116 43 F CA -0.884 57.052 58.000 -0.106 0.000 1.375 43 F CB -0.300 38.664 39.000 -0.060 0.000 1.109 43 F HN 0.140 nan 8.300 nan 0.000 0.585 44 C N 1.573 120.797 119.300 -0.126 0.000 2.419 44 C HA -0.065 4.387 4.460 -0.013 0.000 0.398 44 C C 1.836 176.757 174.990 -0.114 0.000 1.498 44 C CA 0.145 59.056 59.018 -0.178 0.000 1.494 44 C CB -0.742 26.738 27.740 -0.432 0.000 2.485 44 C HN 0.467 nan 8.230 nan 0.000 0.608 45 R N 0.936 121.409 120.500 -0.045 0.000 2.393 45 R HA 0.064 4.396 4.340 -0.013 0.000 0.244 45 R C 0.097 176.385 176.300 -0.020 0.000 0.920 45 R CA -0.150 55.935 56.100 -0.024 0.000 1.076 45 R CB 0.098 30.401 30.300 0.005 0.000 1.119 45 R HN 0.693 nan 8.270 nan 0.000 0.524 46 E N 2.183 122.367 120.200 -0.026 0.000 2.480 46 E HA -0.062 4.280 4.350 -0.013 0.000 0.258 46 E C 0.077 176.679 176.600 0.004 0.000 0.984 46 E CA 0.678 57.079 56.400 0.001 0.000 0.930 46 E CB 0.340 30.050 29.700 0.016 0.000 0.936 46 E HN 0.008 nan 8.360 nan 0.000 0.466 47 E N 1.701 121.911 120.200 0.017 0.000 2.330 47 E HA 0.135 4.477 4.350 -0.013 0.000 0.256 47 E C 0.348 176.971 176.600 0.039 0.000 1.146 47 E CA -0.839 55.574 56.400 0.021 0.000 0.945 47 E CB 0.517 30.228 29.700 0.018 0.000 1.182 47 E HN 0.535 nan 8.360 nan 0.000 0.480 48 M N 0.518 120.145 119.600 0.044 0.000 2.286 48 M HA -0.023 4.449 4.480 -0.013 0.000 0.365 48 M C 0.821 177.155 176.300 0.057 0.000 1.443 48 M CA 1.884 57.220 55.300 0.060 0.000 0.951 48 M CB -0.359 32.276 32.600 0.058 0.000 1.961 48 M HN 0.768 nan 8.290 nan 0.000 0.468 49 G N 3.349 112.191 108.800 0.070 0.000 2.241 49 G HA2 -0.222 3.730 3.960 -0.013 0.000 0.244 49 G HA3 -0.222 3.730 3.960 -0.013 0.000 0.244 49 G C -0.154 174.778 174.900 0.053 0.000 0.998 49 G CA 0.265 45.400 45.100 0.057 0.000 0.621 49 G HN 0.713 nan 8.290 nan 0.000 0.519 50 E N -0.006 120.228 120.200 0.057 0.000 2.343 50 E HA 0.549 4.891 4.350 -0.013 0.000 0.269 50 E C -0.460 176.188 176.600 0.080 0.000 1.047 50 E CA -0.240 56.193 56.400 0.055 0.000 0.874 50 E CB 2.639 32.366 29.700 0.044 0.000 1.033 50 E HN 0.280 nan 8.360 nan 0.000 0.409 51 V N 4.112 124.075 119.914 0.081 0.000 2.769 51 V HA 0.481 4.594 4.120 -0.013 0.000 0.312 51 V C -1.040 175.137 176.094 0.137 0.000 1.061 51 V CA -0.627 61.743 62.300 0.116 0.000 0.931 51 V CB 1.528 33.406 31.823 0.091 0.000 1.010 51 V HN 0.508 nan 8.190 nan 0.000 0.433 52 I N 6.326 127.020 120.570 0.208 0.000 2.406 52 I HA 0.497 4.659 4.170 -0.013 0.000 0.290 52 I C -0.258 176.070 176.117 0.352 0.000 0.999 52 I CA -0.644 60.820 61.300 0.273 0.000 1.124 52 I CB 1.750 39.943 38.000 0.323 0.000 1.289 52 I HN 0.654 nan 8.210 nan 0.000 0.441 53 K N 4.369 124.904 120.400 0.226 0.000 2.156 53 K HA 0.645 4.957 4.320 -0.013 0.000 0.254 53 K C -0.138 176.424 176.600 -0.063 0.000 0.950 53 K CA -0.659 55.663 56.287 0.059 0.000 0.849 53 K CB 1.802 34.297 32.500 -0.009 0.000 1.100 53 K HN 0.620 nan 8.250 nan 0.000 0.434 54 S N 1.691 117.025 115.700 -0.610 0.000 2.634 54 S HA 0.178 4.640 4.470 -0.013 0.000 0.261 54 S C 0.051 174.448 174.600 -0.339 0.000 1.271 54 S CA -0.783 56.910 58.200 -0.846 0.000 0.985 54 S CB 0.867 63.161 63.200 -1.510 0.000 0.968 54 S HN 0.617 nan 8.310 nan 0.000 0.568 55 S N 1.408 116.984 115.700 -0.207 0.000 2.576 55 S HA 0.325 4.787 4.470 -0.013 0.000 0.272 55 S C 0.741 175.231 174.600 -0.183 0.000 1.352 55 S CA -0.200 57.938 58.200 -0.103 0.000 1.021 55 S CB 0.098 63.316 63.200 0.030 0.000 0.887 55 S HN 0.988 nan 8.310 nan 0.000 0.542 56 T N 0.432 114.908 114.554 -0.130 0.000 2.899 56 T HA 0.588 4.930 4.350 -0.013 0.000 0.295 56 T C -0.350 174.300 174.700 -0.084 0.000 1.033 56 T CA -0.582 61.415 62.100 -0.171 0.000 1.084 56 T CB -0.116 68.652 68.868 -0.168 0.000 0.979 56 T HN 0.520 nan 8.240 nan 0.000 0.532 57 F N -0.882 118.932 119.950 -0.226 0.000 2.664 57 F HA 0.848 5.367 4.527 -0.013 0.000 0.317 57 F C -0.357 175.460 175.800 0.028 0.000 1.108 57 F CA -0.989 56.928 58.000 -0.138 0.000 0.957 57 F CB 1.346 40.167 39.000 -0.299 0.000 1.365 57 F HN 0.930 nan 8.300 nan 0.000 0.475 58 S N -0.138 115.665 115.700 0.172 0.000 2.776 58 S HA 0.754 5.216 4.470 -0.013 0.000 0.292 58 S C -0.768 173.658 174.600 -0.289 0.000 1.187 58 S CA -0.250 57.911 58.200 -0.066 0.000 0.834 58 S CB 0.798 63.945 63.200 -0.089 0.000 1.199 58 S HN 1.331 nan 8.310 nan 0.000 0.514 65 L N 2.050 123.182 121.223 -0.151 0.000 2.357 65 L HA 0.767 5.099 4.340 -0.013 0.000 0.273 65 L C 0.480 177.153 176.870 -0.327 0.000 1.080 65 L CA -0.078 54.598 54.840 -0.274 0.000 0.803 65 L CB 1.613 43.528 42.059 -0.240 0.000 1.174 65 L HN 0.401 nan 8.230 nan 0.000 0.443 66 K N 2.167 122.266 120.400 -0.502 0.000 2.443 66 K HA 0.709 5.021 4.320 -0.013 0.000 0.252 66 K C -1.662 174.530 176.600 -0.680 0.000 0.933 66 K CA -0.563 55.461 56.287 -0.438 0.000 0.792 66 K CB 1.071 33.392 32.500 -0.299 0.000 1.185 66 K HN 0.543 nan 8.250 nan 0.000 0.425 67 W N 0.347 121.263 121.300 -0.640 0.000 2.799 67 W HA 0.715 5.369 4.660 -0.010 0.000 0.349 67 W C 0.208 176.181 176.519 -0.909 0.000 1.100 67 W CA -0.570 56.295 57.345 -0.798 0.000 1.174 67 W CB 1.883 30.675 29.460 -1.113 0.000 1.427 67 W HN 1.065 nan 8.180 nan 0.000 0.547 68 C N 0.193 119.313 119.300 -0.301 0.000 3.291 68 C HA 0.857 5.309 4.460 -0.013 0.000 0.316 68 C C -1.090 173.888 174.990 -0.020 0.000 1.391 68 C CA -1.196 57.708 59.018 -0.189 0.000 1.394 68 C CB 0.434 28.048 27.740 -0.210 0.000 1.744 68 C HN 0.678 nan 8.230 nan 0.000 0.461 69 L N 1.848 122.998 121.223 -0.122 0.000 2.344 69 L HA 0.774 5.106 4.340 -0.013 0.000 0.272 69 L C 0.133 176.898 176.870 -0.176 0.000 1.035 69 L CA -0.604 54.144 54.840 -0.152 0.000 0.807 69 L CB 1.394 43.330 42.059 -0.204 0.000 1.237 69 L HN 0.957 nan 8.230 nan 0.000 0.442 70 R N 1.220 121.756 120.500 0.059 0.000 2.574 70 R HA 0.777 5.110 4.340 -0.013 0.000 0.288 70 R C -1.658 174.839 176.300 0.328 0.000 1.004 70 R CA -0.757 55.456 56.100 0.190 0.000 0.895 70 R CB 2.120 32.499 30.300 0.132 0.000 1.191 70 R HN 0.336 nan 8.270 nan 0.000 0.444 71 V N 2.339 122.500 119.914 0.412 0.000 2.735 71 V HA 0.434 4.546 4.120 -0.013 0.000 0.310 71 V C -1.045 175.217 176.094 0.280 0.000 1.061 71 V CA -0.920 61.575 62.300 0.326 0.000 0.913 71 V CB 2.264 34.248 31.823 0.269 0.000 1.005 71 V HN 0.908 nan 8.190 nan 0.000 0.428 72 N N 7.121 125.981 118.700 0.267 0.000 2.546 72 N HA 0.307 5.039 4.740 -0.013 0.000 0.238 72 N C -2.215 173.428 175.510 0.222 0.000 0.984 72 N CA -1.201 51.982 53.050 0.221 0.000 0.935 72 N CB 2.110 40.730 38.487 0.221 0.000 1.122 72 N HN 0.479 nan 8.380 nan 0.000 0.510 73 P HA -0.095 nan 4.420 nan 0.000 0.218 73 P C 0.320 177.712 177.300 0.154 0.000 1.148 73 P CA 1.399 64.614 63.100 0.191 0.000 0.822 73 P CB 0.373 32.082 31.700 0.014 0.000 0.784 74 K N -0.701 119.771 120.400 0.121 0.000 2.726 74 K HA 0.407 4.719 4.320 -0.013 0.000 0.209 74 K C 0.310 176.994 176.600 0.140 0.000 1.082 74 K CA -0.089 56.263 56.287 0.108 0.000 1.081 74 K CB 0.379 32.916 32.500 0.060 0.000 0.830 74 K HN 0.096 nan 8.250 nan 0.000 0.470 75 G N 0.885 109.797 108.800 0.188 0.000 2.787 75 G HA2 -0.264 3.688 3.960 -0.013 0.000 0.685 75 G HA3 -0.264 3.688 3.960 -0.013 0.000 0.685 75 G C 0.064 175.072 174.900 0.180 0.000 1.437 75 G CA -0.585 44.643 45.100 0.212 0.000 0.872 75 G HN 0.195 nan 8.290 nan 0.000 0.566 76 L N 0.678 122.018 121.223 0.194 0.000 2.131 76 L HA 0.323 4.655 4.340 -0.013 0.000 0.206 76 L C 1.212 178.145 176.870 0.105 0.000 1.087 76 L CA 2.878 57.811 54.840 0.154 0.000 0.767 76 L CB -0.389 41.782 42.059 0.186 0.000 0.917 76 L HN 1.090 nan 8.230 nan 0.000 0.441 77 D N -4.297 116.169 120.400 0.111 0.000 2.768 77 D HA 0.095 4.727 4.640 -0.013 0.000 0.327 77 D C 0.623 176.978 176.300 0.091 0.000 1.302 77 D CA -0.364 53.687 54.000 0.084 0.000 0.897 77 D CB 0.309 41.151 40.800 0.069 0.000 1.420 77 D HN -0.187 nan 8.370 nan 0.000 0.494 78 E N 0.034 120.277 120.200 0.073 0.000 2.097 78 E HA -0.258 4.084 4.350 -0.013 0.000 0.196 78 E C 1.508 178.163 176.600 0.091 0.000 1.000 78 E CA 2.021 58.465 56.400 0.073 0.000 0.804 78 E CB -0.052 29.681 29.700 0.056 0.000 0.740 78 E HN 0.570 nan 8.360 nan 0.000 0.454 79 E N -0.478 119.776 120.200 0.089 0.000 2.209 79 E HA -0.145 4.197 4.350 -0.013 0.000 0.196 79 E C 0.821 177.507 176.600 0.143 0.000 0.993 79 E CA 1.405 57.864 56.400 0.099 0.000 0.819 79 E CB -0.042 29.703 29.700 0.075 0.000 0.745 79 E HN 0.324 nan 8.360 nan 0.000 0.477 80 S N -1.769 114.029 115.700 0.164 0.000 2.602 80 S HA 0.273 4.735 4.470 -0.013 0.000 0.240 80 S C 1.462 176.238 174.600 0.293 0.000 0.992 80 S CA 0.177 58.525 58.200 0.247 0.000 0.971 80 S CB 0.888 64.200 63.200 0.186 0.000 0.855 80 S HN 0.259 nan 8.310 nan 0.000 0.481 81 K N 1.596 122.119 120.400 0.204 0.000 2.281 81 K HA -0.061 4.251 4.320 -0.013 0.000 0.203 81 K C 1.240 177.915 176.600 0.125 0.000 1.046 81 K CA 1.660 58.034 56.287 0.146 0.000 0.938 81 K CB -0.968 31.590 32.500 0.097 0.000 0.737 81 K HN 0.522 nan 8.250 nan 0.000 0.458 82 D N -1.503 118.975 120.400 0.130 0.000 2.328 82 D HA 0.169 4.801 4.640 -0.013 0.000 0.221 82 D C -0.755 175.389 176.300 -0.260 0.000 1.072 82 D CA 0.209 54.166 54.000 -0.072 0.000 0.850 82 D CB -0.011 40.688 40.800 -0.169 0.000 0.922 82 D HN 0.594 nan 8.370 nan 0.000 0.516 83 Y N -0.530 119.835 120.300 0.109 0.000 2.576 83 Y HA 0.369 4.910 4.550 -0.015 0.000 0.346 83 Y C -0.158 175.846 175.900 0.173 0.000 1.018 83 Y CA -1.236 56.946 58.100 0.135 0.000 1.050 83 Y CB 1.306 39.848 38.460 0.137 0.000 1.280 83 Y HN -0.317 nan 8.280 nan 0.000 0.474 84 L N 1.779 123.232 121.223 0.383 0.000 2.331 84 L HA 0.343 4.675 4.340 -0.013 0.000 0.278 84 L C -0.098 177.003 176.870 0.384 0.000 1.106 84 L CA 0.448 55.507 54.840 0.365 0.000 0.824 84 L CB 0.790 43.073 42.059 0.374 0.000 1.142 84 L HN 0.549 nan 8.230 nan 0.000 0.443 85 S N 4.084 119.971 115.700 0.312 0.000 2.489 85 S HA 0.724 5.186 4.470 -0.013 0.000 0.291 85 S C -0.807 173.881 174.600 0.146 0.000 1.151 85 S CA -0.498 57.848 58.200 0.243 0.000 1.082 85 S CB 1.489 64.894 63.200 0.341 0.000 1.019 85 S HN 0.383 nan 8.310 nan 0.000 0.492 86 L N 3.825 124.981 121.223 -0.113 0.000 2.438 86 L HA 0.641 4.973 4.340 -0.013 0.000 0.270 86 L C -2.018 174.623 176.870 -0.383 0.000 0.972 86 L CA -0.407 54.309 54.840 -0.206 0.000 0.831 86 L CB 0.843 42.603 42.059 -0.497 0.000 1.273 86 L HN 0.682 nan 8.230 nan 0.000 0.405 87 Y N 4.122 124.405 120.300 -0.029 0.000 2.545 87 Y HA 0.663 5.206 4.550 -0.011 0.000 0.348 87 Y C -0.817 175.073 175.900 -0.016 0.000 1.002 87 Y CA -0.987 57.134 58.100 0.036 0.000 1.039 87 Y CB 2.114 40.586 38.460 0.020 0.000 1.271 87 Y HN 0.539 nan 8.280 nan 0.000 0.467 88 L N 3.540 124.919 121.223 0.260 0.000 2.295 88 L HA 0.654 4.986 4.340 -0.013 0.000 0.285 88 L C -1.531 175.536 176.870 0.329 0.000 1.035 88 L CA -0.671 54.305 54.840 0.226 0.000 0.806 88 L CB 1.049 43.186 42.059 0.130 0.000 1.214 88 L HN 0.602 nan 8.230 nan 0.000 0.426 89 L N 5.541 126.904 121.223 0.234 0.000 2.341 89 L HA 0.547 4.880 4.340 -0.013 0.000 0.278 89 L C -1.264 175.657 176.870 0.085 0.000 1.005 89 L CA -0.537 54.408 54.840 0.175 0.000 0.818 89 L CB 1.667 43.745 42.059 0.032 0.000 1.259 89 L HN 0.679 nan 8.230 nan 0.000 0.418 90 L N 6.064 127.289 121.223 0.003 0.000 2.295 90 L HA 0.319 4.651 4.340 -0.013 0.000 0.288 90 L C 0.361 177.025 176.870 -0.343 0.000 1.079 90 L CA 0.412 54.960 54.840 -0.487 0.000 0.830 90 L CB 1.123 42.855 42.059 -0.544 0.000 1.200 90 L HN 0.658 nan 8.230 nan 0.000 0.438 91 V N 2.757 122.429 119.914 -0.403 0.000 2.446 91 V HA 0.144 4.256 4.120 -0.013 0.000 0.244 91 V C 0.823 176.757 176.094 -0.267 0.000 1.039 91 V CA 1.010 63.144 62.300 -0.276 0.000 1.045 91 V CB -0.093 31.578 31.823 -0.252 0.000 0.681 91 V HN 0.822 nan 8.190 nan 0.000 0.459 92 S N -1.704 113.788 115.700 -0.348 0.000 2.548 92 S HA 0.672 5.134 4.470 -0.013 0.000 0.276 92 S C -0.946 173.464 174.600 -0.316 0.000 1.129 92 S CA -0.433 57.604 58.200 -0.272 0.000 0.931 92 S CB 2.260 65.325 63.200 -0.225 0.000 1.068 92 S HN 0.471 nan 8.310 nan 0.000 0.480 96 S N -0.553 115.149 115.700 0.004 0.000 2.383 96 S HA 0.422 4.884 4.470 -0.013 0.000 0.227 96 S C 0.993 175.612 174.600 0.031 0.000 1.026 96 S CA 2.875 61.082 58.200 0.012 0.000 0.981 96 S CB -0.127 63.083 63.200 0.016 0.000 0.818 96 S HN 2.081 nan 8.310 nan 0.000 0.472 97 E N -0.852 119.378 120.200 0.049 0.000 2.401 97 E HA 0.641 4.983 4.350 -0.013 0.000 0.280 97 E C -0.968 175.701 176.600 0.115 0.000 1.039 97 E CA -0.382 56.074 56.400 0.093 0.000 0.814 97 E CB 0.943 30.705 29.700 0.105 0.000 1.275 97 E HN 1.327 nan 8.360 nan 0.000 0.448 98 V N -1.727 118.301 119.914 0.191 0.000 2.841 98 V HA 0.878 4.990 4.120 -0.013 0.000 0.310 98 V C -0.450 175.853 176.094 0.347 0.000 1.090 98 V CA -1.165 61.273 62.300 0.230 0.000 0.930 98 V CB 1.673 33.631 31.823 0.224 0.000 1.014 98 V HN 0.844 nan 8.190 nan 0.000 0.425 99 R N 2.419 123.086 120.500 0.278 0.000 2.312 99 R HA 0.878 5.210 4.340 -0.013 0.000 0.311 99 R C -0.350 176.142 176.300 0.321 0.000 1.004 99 R CA -0.141 56.136 56.100 0.294 0.000 0.902 99 R CB 1.939 32.326 30.300 0.146 0.000 1.073 99 R HN 1.160 nan 8.270 nan 0.000 0.457 100 A N 3.007 126.087 122.820 0.433 0.000 2.455 100 A HA 0.437 4.749 4.320 -0.013 0.000 0.300 100 A C -1.005 176.796 177.584 0.363 0.000 1.040 100 A CA -0.931 51.303 52.037 0.328 0.000 0.697 100 A CB 1.436 20.564 19.000 0.214 0.000 1.265 100 A HN 0.608 nan 8.150 nan 0.000 0.407 101 K N 0.653 121.148 120.400 0.158 0.000 2.098 101 K HA 0.742 5.054 4.320 -0.013 0.000 0.258 101 K C -1.056 175.574 176.600 0.049 0.000 0.973 101 K CA -0.194 56.118 56.287 0.042 0.000 0.898 101 K CB 1.275 33.739 32.500 -0.061 0.000 1.057 101 K HN 0.658 nan 8.250 nan 0.000 0.447 102 F N -1.167 118.723 119.950 -0.100 0.000 2.645 102 F HA 0.596 5.118 4.527 -0.010 0.000 0.310 102 F C -1.130 174.523 175.800 -0.245 0.000 1.102 102 F CA -1.223 56.649 58.000 -0.213 0.000 0.952 102 F CB 1.537 40.402 39.000 -0.224 0.000 1.326 102 F HN 0.264 nan 8.300 nan 0.000 0.456 103 K N 1.878 122.223 120.400 -0.091 0.000 2.501 103 K HA 0.636 4.948 4.320 -0.013 0.000 0.252 103 K C -2.405 174.242 176.600 0.077 0.000 0.934 103 K CA -0.539 55.694 56.287 -0.089 0.000 0.797 103 K CB 1.689 34.169 32.500 -0.034 0.000 1.270 103 K HN 0.589 nan 8.250 nan 0.000 0.431 104 F N 1.178 121.291 119.950 0.271 0.000 2.522 104 F HA 0.541 5.061 4.527 -0.012 0.000 0.324 104 F C 0.344 176.331 175.800 0.312 0.000 1.077 104 F CA -0.740 57.377 58.000 0.195 0.000 0.944 104 F CB 2.055 41.056 39.000 0.002 0.000 1.175 104 F HN 0.617 nan 8.300 nan 0.000 0.468 105 S N 1.327 117.342 115.700 0.525 0.000 2.671 105 S HA 0.842 5.305 4.470 -0.013 0.000 0.277 105 S C -1.214 173.628 174.600 0.403 0.000 1.165 105 S CA -0.911 57.565 58.200 0.459 0.000 0.822 105 S CB 1.806 65.197 63.200 0.318 0.000 1.150 105 S HN 0.424 nan 8.310 nan 0.000 0.479 106 I N 1.388 122.125 120.570 0.278 0.000 2.404 106 I HA 0.374 4.536 4.170 -0.013 0.000 0.293 106 I C -0.728 175.448 176.117 0.098 0.000 0.992 106 I CA -0.905 60.503 61.300 0.180 0.000 1.149 106 I CB 1.504 39.586 38.000 0.136 0.000 1.315 106 I HN 0.475 nan 8.210 nan 0.000 0.446 107 L N 5.873 127.127 121.223 0.053 0.000 2.326 107 L HA 0.304 4.636 4.340 -0.013 0.000 0.278 107 L C 0.202 177.060 176.870 -0.020 0.000 1.092 107 L CA -0.681 54.154 54.840 -0.007 0.000 0.810 107 L CB 0.706 42.733 42.059 -0.053 0.000 1.153 107 L HN 0.682 nan 8.230 nan 0.000 0.439 108 N N 2.283 120.968 118.700 -0.025 0.000 2.418 108 N HA 0.189 4.921 4.740 -0.013 0.000 0.283 108 N C 0.703 176.190 175.510 -0.038 0.000 1.267 108 N CA -0.118 52.915 53.050 -0.028 0.000 0.975 108 N CB 0.498 38.974 38.487 -0.017 0.000 1.167 108 N HN 0.571 nan 8.380 nan 0.000 0.581 109 A N -1.668 121.131 122.820 -0.036 0.000 2.125 109 A HA 0.028 4.340 4.320 -0.013 0.000 0.219 109 A C 1.963 179.525 177.584 -0.036 0.000 1.156 109 A CA 1.944 53.960 52.037 -0.035 0.000 0.671 109 A CB -1.291 17.691 19.000 -0.030 0.000 0.794 109 A HN 0.874 nan 8.150 nan 0.000 0.459 110 K N -1.253 119.124 120.400 -0.037 0.000 2.374 110 K HA 0.424 4.736 4.320 -0.013 0.000 0.196 110 K C 1.449 178.016 176.600 -0.055 0.000 1.023 110 K CA 1.044 57.307 56.287 -0.040 0.000 1.103 110 K CB -1.105 31.375 32.500 -0.033 0.000 0.848 110 K HN 1.786 nan 8.250 nan 0.000 0.528 111 G N -1.300 107.460 108.800 -0.066 0.000 2.162 111 G HA2 -0.062 3.890 3.960 -0.013 0.000 0.260 111 G HA3 -0.062 3.890 3.960 -0.013 0.000 0.260 111 G C 0.308 175.140 174.900 -0.114 0.000 0.976 111 G CA 0.978 46.018 45.100 -0.099 0.000 0.655 111 G HN 1.333 nan 8.290 nan 0.000 0.533 112 E N 0.690 120.846 120.200 -0.075 0.000 2.354 112 E HA 0.585 4.927 4.350 -0.013 0.000 0.269 112 E C 0.232 176.803 176.600 -0.048 0.000 1.036 112 E CA 0.104 56.467 56.400 -0.062 0.000 0.876 112 E CB 0.347 30.025 29.700 -0.037 0.000 1.009 112 E HN 0.667 nan 8.360 nan 0.000 0.416 113 E N 0.639 120.816 120.200 -0.038 0.000 2.338 113 E HA 0.430 4.772 4.350 -0.013 0.000 0.272 113 E C -0.195 176.421 176.600 0.026 0.000 1.029 113 E CA -0.062 56.347 56.400 0.014 0.000 0.872 113 E CB 1.398 31.130 29.700 0.053 0.000 1.015 113 E HN 0.509 nan 8.360 nan 0.000 0.417 114 T N 1.624 116.205 114.554 0.046 0.000 2.864 114 T HA 0.177 4.519 4.350 -0.013 0.000 0.299 114 T C -1.196 173.518 174.700 0.023 0.000 1.166 114 T CA -0.740 61.377 62.100 0.027 0.000 1.007 114 T CB 0.636 69.523 68.868 0.032 0.000 1.219 114 T HN 0.413 nan 8.240 nan 0.000 0.506 115 K N -0.060 120.317 120.400 -0.039 0.000 3.077 115 K HA -0.129 4.183 4.320 -0.013 0.000 0.264 115 K C -0.001 176.527 176.600 -0.121 0.000 1.008 115 K CA 0.834 57.041 56.287 -0.133 0.000 0.740 115 K CB -2.430 29.960 32.500 -0.183 0.000 1.273 115 K HN 0.862 nan 8.250 nan 0.000 0.477 116 A N 0.687 123.486 122.820 -0.034 0.000 2.371 116 A HA 0.649 4.961 4.320 -0.013 0.000 0.257 116 A C 0.466 178.012 177.584 -0.063 0.000 1.089 116 A CA -0.168 51.897 52.037 0.047 0.000 0.794 116 A CB 0.477 19.514 19.000 0.061 0.000 1.029 116 A HN 0.333 nan 8.150 nan 0.000 0.488 117 M N 1.571 121.150 119.600 -0.036 0.000 2.464 117 M HA 0.404 4.876 4.480 -0.013 0.000 0.308 117 M C -0.589 175.554 176.300 -0.262 0.000 1.127 117 M CA -0.253 54.826 55.300 -0.368 0.000 0.913 117 M CB 2.337 34.323 32.600 -1.024 0.000 1.689 117 M HN 0.912 nan 8.290 nan 0.000 0.445 118 E N 0.866 120.967 120.200 -0.164 0.000 2.317 118 E HA 0.599 4.941 4.350 -0.013 0.000 0.270 118 E C -0.968 175.595 176.600 -0.061 0.000 0.885 118 E CA -1.043 55.301 56.400 -0.093 0.000 0.760 118 E CB 1.746 31.376 29.700 -0.116 0.000 1.227 118 E HN 0.601 nan 8.360 nan 0.000 0.434 119 S N 1.902 117.342 115.700 -0.434 0.000 2.564 119 S HA 0.022 4.484 4.470 -0.013 0.000 0.278 119 S C 0.585 175.078 174.600 -0.178 0.000 1.333 119 S CA -0.576 57.332 58.200 -0.486 0.000 1.048 119 S CB 1.140 63.691 63.200 -1.082 0.000 0.900 119 S HN 0.591 nan 8.310 nan 0.000 0.505 120 Q N 1.270 121.049 119.800 -0.036 0.000 2.403 120 Q HA 0.158 4.490 4.340 -0.013 0.000 0.203 120 Q C 0.616 176.575 176.000 -0.068 0.000 0.932 120 Q CA 0.534 56.312 55.803 -0.042 0.000 0.945 120 Q CB -0.154 28.577 28.738 -0.012 0.000 1.045 120 Q HN 0.921 nan 8.270 nan 0.000 0.511 121 R N -2.476 117.975 120.500 -0.081 0.000 2.762 121 R HA 0.743 5.075 4.340 -0.013 0.000 0.271 121 R C -1.187 175.026 176.300 -0.145 0.000 1.038 121 R CA -0.662 55.347 56.100 -0.151 0.000 0.906 121 R CB 0.445 30.593 30.300 -0.254 0.000 1.259 121 R HN -0.117 nan 8.270 nan 0.000 0.457 122 A N 0.680 123.406 122.820 -0.156 0.000 2.371 122 A HA 0.480 4.792 4.320 -0.013 0.000 0.257 122 A C -1.198 176.223 177.584 -0.272 0.000 1.089 122 A CA -0.135 51.866 52.037 -0.060 0.000 0.794 122 A CB -0.031 18.964 19.000 -0.009 0.000 1.029 122 A HN 0.509 nan 8.150 nan 0.000 0.488 123 Y N 0.142 120.374 120.300 -0.114 0.000 2.446 123 Y HA 0.478 5.019 4.550 -0.015 0.000 0.338 123 Y C 0.793 176.604 175.900 -0.149 0.000 1.055 123 Y CA -0.528 57.307 58.100 -0.441 0.000 1.101 123 Y CB 1.539 39.315 38.460 -1.140 0.000 1.221 123 Y HN 0.735 nan 8.280 nan 0.000 0.460 124 R N 3.253 123.729 120.500 -0.041 0.000 2.242 124 R HA 0.309 4.641 4.340 -0.013 0.000 0.334 124 R C -1.794 174.714 176.300 0.346 0.000 1.071 124 R CA -0.128 56.093 56.100 0.201 0.000 0.922 124 R CB -0.065 30.323 30.300 0.147 0.000 1.023 124 R HN 0.515 nan 8.270 nan 0.000 0.458 125 F N 4.177 124.355 119.950 0.381 0.000 2.422 125 F HA 0.348 4.866 4.527 -0.015 0.000 0.333 125 F C 0.422 176.310 175.800 0.146 0.000 1.095 125 F CA -0.546 57.652 58.000 0.331 0.000 1.038 125 F CB 1.788 40.977 39.000 0.315 0.000 1.156 125 F HN 0.229 nan 8.300 nan 0.000 0.483 126 V N -0.109 119.948 119.914 0.238 0.000 3.126 126 V HA 0.519 4.631 4.120 -0.013 0.000 0.314 126 V C -0.486 175.626 176.094 0.030 0.000 1.138 126 V CA -1.360 61.000 62.300 0.099 0.000 1.034 126 V CB 1.513 33.370 31.823 0.056 0.000 1.075 126 V HN 0.775 nan 8.190 nan 0.000 0.442 127 Q N 0.897 120.673 119.800 -0.039 0.000 2.262 127 Q HA 0.376 4.708 4.340 -0.013 0.000 0.298 127 Q C 1.116 177.072 176.000 -0.073 0.000 1.083 127 Q CA 1.545 57.292 55.803 -0.092 0.000 0.962 127 Q CB -0.056 28.622 28.738 -0.099 0.000 1.104 127 Q HN 2.126 nan 8.270 nan 0.000 0.376 128 G N 3.045 111.794 108.800 -0.086 0.000 2.157 128 G HA2 -0.277 3.675 3.960 -0.013 0.000 0.239 128 G HA3 -0.277 3.675 3.960 -0.013 0.000 0.239 128 G C -0.224 174.630 174.900 -0.075 0.000 0.982 128 G CA 0.261 45.312 45.100 -0.082 0.000 0.650 128 G HN 0.616 nan 8.290 nan 0.000 0.527 129 K N 1.340 121.723 120.400 -0.029 0.000 2.156 129 K HA 0.592 4.904 4.320 -0.013 0.000 0.271 129 K C -0.114 176.477 176.600 -0.015 0.000 0.995 129 K CA -0.456 55.775 56.287 -0.092 0.000 0.890 129 K CB 1.008 33.466 32.500 -0.070 0.000 1.073 129 K HN 0.326 nan 8.250 nan 0.000 0.454 130 D N 1.316 121.575 120.400 -0.235 0.000 2.350 130 D HA 0.541 5.173 4.640 -0.013 0.000 0.238 130 D C -1.085 174.936 176.300 -0.465 0.000 0.989 130 D CA -0.476 53.457 54.000 -0.111 0.000 0.921 130 D CB 0.529 41.277 40.800 -0.086 0.000 1.297 130 D HN 0.469 nan 8.370 nan 0.000 0.490 131 W N -0.365 120.925 121.300 -0.016 0.000 3.217 131 W HA 0.653 5.306 4.660 -0.012 0.000 0.323 131 W C 0.214 176.651 176.519 -0.136 0.000 1.216 131 W CA -0.514 56.738 57.345 -0.155 0.000 1.194 131 W CB 2.783 31.980 29.460 -0.440 0.000 1.397 131 W HN 0.834 nan 8.180 nan 0.000 0.537 132 G N 0.276 109.136 108.800 0.099 0.000 2.392 132 G HA2 0.457 4.409 3.960 -0.013 0.000 0.260 132 G HA3 0.457 4.409 3.960 -0.013 0.000 0.260 132 G C -2.354 172.121 174.900 -0.709 0.000 1.226 132 G CA -0.957 43.927 45.100 -0.360 0.000 0.913 132 G HN 0.175 nan 8.290 nan 0.000 0.483 133 F N 1.230 121.053 119.950 -0.211 0.000 2.496 133 F HA 0.574 5.095 4.527 -0.009 0.000 0.341 133 F C 1.208 176.899 175.800 -0.183 0.000 1.134 133 F CA -0.783 57.188 58.000 -0.049 0.000 0.968 133 F CB 2.418 41.557 39.000 0.231 0.000 1.205 133 F HN 0.506 nan 8.300 nan 0.000 0.436 134 K N 1.948 122.389 120.400 0.068 0.000 2.148 134 K HA 0.006 4.318 4.320 -0.013 0.000 0.204 134 K C 0.239 176.904 176.600 0.108 0.000 1.050 134 K CA 1.250 57.611 56.287 0.125 0.000 0.942 134 K CB 0.228 32.827 32.500 0.165 0.000 0.724 134 K HN 0.508 nan 8.250 nan 0.000 0.446 135 K N 0.435 120.854 120.400 0.032 0.000 2.961 135 K HA 0.070 4.382 4.320 -0.013 0.000 0.187 135 K C -0.089 176.535 176.600 0.041 0.000 1.110 135 K CA -0.358 55.774 56.287 -0.258 0.000 0.968 135 K CB 0.406 32.410 32.500 -0.827 0.000 1.287 135 K HN 0.010 nan 8.250 nan 0.000 0.578 136 F N 1.404 121.431 119.950 0.128 0.000 2.113 136 F HA 0.126 4.646 4.527 -0.013 0.000 0.297 136 F C 0.512 176.403 175.800 0.151 0.000 1.103 136 F CA 0.829 58.910 58.000 0.134 0.000 1.248 136 F CB 0.391 39.509 39.000 0.195 0.000 0.999 136 F HN 0.164 nan 8.300 nan 0.000 0.475 137 I N -0.468 120.217 120.570 0.191 0.000 2.787 137 I HA 0.240 4.402 4.170 -0.013 0.000 0.294 137 I C -0.672 175.582 176.117 0.228 0.000 1.365 137 I CA -0.992 60.350 61.300 0.069 0.000 1.029 137 I CB 1.596 39.543 38.000 -0.088 0.000 1.313 137 I HN -0.255 nan 8.210 nan 0.000 0.431 138 R N 5.157 125.691 120.500 0.056 0.000 2.449 138 R HA 0.237 4.569 4.340 -0.013 0.000 0.296 138 R C 0.941 177.227 176.300 -0.023 0.000 1.047 138 R CA 0.087 56.051 56.100 -0.227 0.000 1.018 138 R CB 0.696 30.884 30.300 -0.187 0.000 0.962 138 R HN 0.650 nan 8.270 nan 0.000 0.428 139 R N 2.451 122.911 120.500 -0.066 0.000 2.105 139 R HA -0.154 4.178 4.340 -0.013 0.000 0.239 139 R C 1.929 178.240 176.300 0.019 0.000 1.135 139 R CA 1.695 57.815 56.100 0.032 0.000 0.967 139 R CB -0.239 30.074 30.300 0.023 0.000 0.861 139 R HN 0.813 nan 8.270 nan 0.000 0.442 140 G N -0.122 108.669 108.800 -0.016 0.000 2.509 140 G HA2 -0.245 3.707 3.960 -0.013 0.000 0.218 140 G HA3 -0.245 3.707 3.960 -0.013 0.000 0.218 140 G C 1.098 176.021 174.900 0.039 0.000 1.124 140 G CA 0.071 45.169 45.100 -0.004 0.000 0.776 140 G HN 0.281 nan 8.290 nan 0.000 0.547 141 F N 0.508 120.417 119.950 -0.069 0.000 2.188 141 F HA 0.242 4.763 4.527 -0.011 0.000 0.289 141 F C 2.146 177.921 175.800 -0.042 0.000 1.082 141 F CA 0.529 58.495 58.000 -0.057 0.000 1.282 141 F CB -0.285 38.674 39.000 -0.068 0.000 1.060 141 F HN 0.054 nan 8.300 nan 0.000 0.493 142 L N 0.783 121.950 121.223 -0.094 0.000 2.046 142 L HA -0.100 4.232 4.340 -0.013 0.000 0.208 142 L C 1.813 178.574 176.870 -0.183 0.000 1.077 142 L CA 1.875 56.603 54.840 -0.187 0.000 0.747 142 L CB -0.880 41.194 42.059 0.023 0.000 0.896 142 L HN 0.264 nan 8.230 nan 0.000 0.432 143 L N -0.722 120.456 121.223 -0.076 0.000 2.552 143 L HA 0.002 4.334 4.340 -0.013 0.000 0.227 143 L C 0.438 177.248 176.870 -0.100 0.000 1.146 143 L CA 0.065 54.880 54.840 -0.041 0.000 0.858 143 L CB -0.452 41.606 42.059 -0.002 0.000 0.969 143 L HN 0.220 nan 8.230 nan 0.000 0.451 144 D N 1.014 121.315 120.400 -0.165 0.000 2.365 144 D HA 0.099 4.731 4.640 -0.013 0.000 0.237 144 D C 1.189 177.378 176.300 -0.185 0.000 1.190 144 D CA 0.540 54.447 54.000 -0.156 0.000 0.867 144 D CB 1.462 42.172 40.800 -0.149 0.000 1.050 144 D HN 0.230 nan 8.370 nan 0.000 0.491 145 E N 3.107 123.231 120.200 -0.126 0.000 2.204 145 E HA -0.137 4.205 4.350 -0.013 0.000 0.195 145 E C 1.901 178.433 176.600 -0.114 0.000 0.990 145 E CA 1.290 57.622 56.400 -0.113 0.000 0.821 145 E CB -0.445 nan 29.700 nan 0.000 0.750 145 E HN 0.645 nan 8.360 nan 0.000 0.477 146 A N 1.066 123.824 122.820 -0.104 0.000 2.024 146 A HA -0.225 4.087 4.320 -0.013 0.000 0.220 146 A C 2.041 179.563 177.584 -0.104 0.000 1.164 146 A CA 1.632 53.618 52.037 -0.085 0.000 0.643 146 A CB -0.641 18.320 19.000 -0.065 0.000 0.806 146 A HN 0.631 nan 8.150 nan 0.000 0.451 147 N N -0.960 117.629 118.700 -0.184 0.000 2.550 147 N HA 0.210 4.942 4.740 -0.013 0.000 0.186 147 N C 1.014 176.422 175.510 -0.170 0.000 1.110 147 N CA 0.535 53.448 53.050 -0.228 0.000 0.912 147 N CB -0.041 38.078 38.487 -0.614 0.000 0.968 147 N HN 0.635 nan 8.380 nan 0.000 0.448 148 G N 0.585 109.298 108.800 -0.145 0.000 2.147 148 G HA2 -0.257 3.695 3.960 -0.013 0.000 0.244 148 G HA3 -0.257 3.695 3.960 -0.013 0.000 0.244 148 G C 0.455 175.299 174.900 -0.093 0.000 1.005 148 G CA -0.015 45.029 45.100 -0.093 0.000 0.713 148 G HN 0.310 nan 8.290 nan 0.000 0.515 149 L N -0.869 120.270 121.223 -0.140 0.000 2.693 149 L HA 0.426 4.758 4.340 -0.013 0.000 0.235 149 L C 1.113 177.912 176.870 -0.117 0.000 1.127 149 L CA 0.178 54.949 54.840 -0.114 0.000 0.914 149 L CB 0.359 42.348 42.059 -0.117 0.000 1.193 149 L HN 0.215 nan 8.230 nan 0.000 0.502 150 L N 2.064 123.224 121.223 -0.105 0.000 2.839 150 L HA 0.318 4.650 4.340 -0.013 0.000 0.259 150 L C -2.294 174.551 176.870 -0.041 0.000 1.369 150 L CA -1.350 53.447 54.840 -0.072 0.000 0.845 150 L CB 0.613 42.645 42.059 -0.045 0.000 1.181 150 L HN -0.102 nan 8.230 nan 0.000 0.529 151 P HA 0.126 nan 4.420 nan 0.000 0.271 151 P C 0.503 177.798 177.300 -0.009 0.000 1.220 151 P CA 1.032 64.116 63.100 -0.026 0.000 0.768 151 P CB 0.727 32.409 31.700 -0.029 0.000 0.848 152 D N 1.186 121.587 120.400 0.002 0.000 2.911 152 D HA -0.233 4.400 4.640 -0.013 0.000 0.227 152 D C 0.559 176.883 176.300 0.041 0.000 1.164 152 D CA 1.232 55.243 54.000 0.019 0.000 0.782 152 D CB -2.542 38.266 40.800 0.013 0.000 1.094 152 D HN 0.590 nan 8.370 nan 0.000 0.425 153 D N -1.737 118.689 120.400 0.043 0.000 2.945 153 D HA -0.168 4.464 4.640 -0.013 0.000 0.225 153 D C -0.125 176.231 176.300 0.093 0.000 1.158 153 D CA 1.848 55.897 54.000 0.082 0.000 0.805 153 D CB -1.084 39.798 40.800 0.136 0.000 1.098 153 D HN 1.023 nan 8.370 nan 0.000 0.426 154 K N 0.081 120.503 120.400 0.036 0.000 2.244 154 K HA 0.521 4.833 4.320 -0.013 0.000 0.260 154 K C -0.348 176.212 176.600 -0.066 0.000 0.951 154 K CA -1.145 55.148 56.287 0.010 0.000 0.826 154 K CB 2.070 34.567 32.500 -0.005 0.000 1.108 154 K HN 0.032 nan 8.250 nan 0.000 0.433 155 L N 2.148 123.284 121.223 -0.145 0.000 2.264 155 L HA 0.317 4.649 4.340 -0.013 0.000 0.289 155 L C -0.872 175.858 176.870 -0.232 0.000 1.044 155 L CA 0.369 55.028 54.840 -0.300 0.000 0.807 155 L CB 1.473 43.113 42.059 -0.698 0.000 1.192 155 L HN 0.524 nan 8.230 nan 0.000 0.425 156 T N 6.719 121.184 114.554 -0.147 0.000 2.788 156 T HA 0.537 4.879 4.350 -0.013 0.000 0.296 156 T C -0.134 174.554 174.700 -0.019 0.000 1.009 156 T CA -0.293 61.757 62.100 -0.083 0.000 0.949 156 T CB 0.423 69.263 68.868 -0.046 0.000 0.946 156 T HN 0.424 nan 8.240 nan 0.000 0.453 157 L N 3.159 124.389 121.223 0.012 0.000 2.334 157 L HA 0.706 5.038 4.340 -0.013 0.000 0.275 157 L C -0.742 176.271 176.870 0.238 0.000 1.036 157 L CA -1.042 53.869 54.840 0.118 0.000 0.807 157 L CB 1.218 43.319 42.059 0.069 0.000 1.231 157 L HN 0.518 nan 8.230 nan 0.000 0.438 158 F N 2.369 122.367 119.950 0.079 0.000 2.539 158 F HA 0.505 5.023 4.527 -0.016 0.000 0.318 158 F C -0.701 175.185 175.800 0.144 0.000 1.135 158 F CA -1.054 56.983 58.000 0.062 0.000 0.915 158 F CB 1.427 40.454 39.000 0.045 0.000 1.176 158 F HN 0.448 nan 8.300 nan 0.000 0.440 159 C N 6.173 125.209 119.300 -0.440 0.000 2.408 159 C HA 0.727 5.179 4.460 -0.013 0.000 0.321 159 C C -0.993 173.684 174.990 -0.522 0.000 1.245 159 C CA -0.176 58.749 59.018 -0.155 0.000 1.523 159 C CB 0.641 28.398 27.740 0.029 0.000 2.178 159 C HN 0.928 nan 8.230 nan 0.000 0.488 160 E N 3.699 123.714 120.200 -0.309 0.000 2.210 160 E HA 0.646 4.988 4.350 -0.013 0.000 0.266 160 E C -1.226 175.182 176.600 -0.320 0.000 0.883 160 E CA -0.567 55.617 56.400 -0.360 0.000 0.761 160 E CB 2.181 31.755 29.700 -0.212 0.000 1.156 160 E HN 0.540 nan 8.360 nan 0.000 0.412 161 V N 1.858 121.414 119.914 -0.597 0.000 2.656 161 V HA 0.465 4.577 4.120 -0.013 0.000 0.307 161 V C -0.598 175.126 176.094 -0.617 0.000 1.051 161 V CA -0.763 61.112 62.300 -0.709 0.000 0.893 161 V CB 2.102 33.143 31.823 -1.303 0.000 0.999 161 V HN 0.649 nan 8.190 nan 0.000 0.426 162 S N 2.789 118.312 115.700 -0.295 0.000 2.605 162 S HA 0.667 5.129 4.470 -0.013 0.000 0.308 162 S C -0.619 173.975 174.600 -0.010 0.000 1.113 162 S CA -0.587 57.541 58.200 -0.119 0.000 1.049 162 S CB 1.832 64.994 63.200 -0.064 0.000 1.001 162 S HN 0.451 nan 8.310 nan 0.000 0.480 163 V N 3.439 123.408 119.914 0.091 0.000 2.398 163 V HA 0.900 5.012 4.120 -0.013 0.000 0.286 163 V C 0.408 176.573 176.094 0.118 0.000 1.026 163 V CA -0.368 62.022 62.300 0.151 0.000 0.868 163 V CB 0.895 32.869 31.823 0.251 0.000 0.982 163 V HN 0.861 nan 8.190 nan 0.000 0.443 164 V N 0.000 119.972 119.914 0.097 0.000 2.409 164 V HA 0.000 4.112 4.120 -0.013 0.000 0.244 164 V CA 0.000 62.343 62.300 0.071 0.000 1.235 164 V CB 0.000 nan 31.823 nan 0.000 1.184 164 V HN 0.000 nan 8.190 nan 0.000 0.556