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 3fr4_1_A DATA FIRST_RESID 1 DATA SEQUENCE CDAFVGTWKL VSSENFDDYM KEVGVGFATR KVAGMAKPNM IISVNGDVIT DATA SEQUENCE IKSESTFKNT EISFILGQEF DEVTADDRKV KSTITLDGGV LVHVQKWDGK DATA SEQUENCE STTIKRKRED DKLVVECVMK GVTSTRVYER A 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 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.092 174.990 0.170 0.000 1.270 1 C CA 0.000 59.107 59.018 0.148 0.000 1.963 1 C CB 0.000 27.858 27.740 0.197 0.000 2.134 2 D N 1.763 122.290 120.400 0.213 0.000 2.266 2 D HA 0.115 4.722 4.640 -0.055 0.000 0.304 2 D C 1.656 178.055 176.300 0.164 0.000 1.080 2 D CA 0.662 54.761 54.000 0.163 0.000 0.850 2 D CB 0.094 40.944 40.800 0.083 0.000 1.515 2 D HN 0.930 nan 8.370 nan 0.000 0.531 3 A N 0.480 123.361 122.820 0.102 0.000 2.259 3 A HA -0.015 4.272 4.320 -0.055 0.000 0.212 3 A C 1.229 178.749 177.584 -0.107 0.000 1.178 3 A CA 0.698 52.706 52.037 -0.049 0.000 0.734 3 A CB -0.952 17.933 19.000 -0.191 0.000 0.774 3 A HN 0.126 nan 8.150 nan 0.000 0.481 4 F N -1.157 118.868 119.950 0.124 0.000 2.749 4 F HA 0.166 4.652 4.527 -0.068 0.000 0.300 4 F C 0.786 176.789 175.800 0.338 0.000 1.103 4 F CA -0.162 57.931 58.000 0.154 0.000 1.342 4 F CB 0.241 39.262 39.000 0.035 0.000 1.098 4 F HN -0.153 nan 8.300 nan 0.000 0.586 5 V N 1.240 121.381 119.914 0.378 0.000 2.529 5 V HA 0.488 4.575 4.120 -0.055 0.000 0.292 5 V C 0.647 176.877 176.094 0.226 0.000 1.028 5 V CA 0.639 63.098 62.300 0.265 0.000 1.074 5 V CB 0.017 31.919 31.823 0.132 0.000 0.958 5 V HN 0.454 nan 8.190 nan 0.000 0.481 6 G N 4.043 112.934 108.800 0.153 0.000 2.359 6 G HA2 0.268 4.195 3.960 -0.055 0.000 0.293 6 G HA3 0.268 4.195 3.960 -0.055 0.000 0.293 6 G C -0.833 173.868 174.900 -0.333 0.000 1.300 6 G CA -0.557 44.430 45.100 -0.188 0.000 0.888 6 G HN 0.536 nan 8.290 nan 0.000 0.541 7 T N 0.853 115.064 114.554 -0.571 0.000 2.770 7 T HA 0.601 4.918 4.350 -0.055 0.000 0.283 7 T C -1.208 173.189 174.700 -0.504 0.000 0.988 7 T CA 0.087 61.978 62.100 -0.348 0.000 0.957 7 T CB 0.589 69.355 68.868 -0.170 0.000 0.930 7 T HN 0.437 nan 8.240 nan 0.000 0.443 8 W N 2.468 123.796 121.300 0.047 0.000 2.666 8 W HA 0.656 5.315 4.660 -0.001 0.000 0.334 8 W C 0.001 176.656 176.519 0.226 0.000 1.051 8 W CA -1.042 56.366 57.345 0.105 0.000 1.224 8 W CB 1.312 30.793 29.460 0.034 0.000 1.405 8 W HN 0.373 nan 8.180 nan 0.000 0.513 9 K N 2.685 123.369 120.400 0.473 0.000 2.323 9 K HA 0.570 4.857 4.320 -0.055 0.000 0.259 9 K C -1.141 175.584 176.600 0.209 0.000 0.947 9 K CA -0.806 55.679 56.287 0.330 0.000 0.819 9 K CB 1.252 33.842 32.500 0.150 0.000 1.109 9 K HN 0.541 nan 8.250 nan 0.000 0.429 10 L N 5.878 127.050 121.223 -0.084 0.000 2.513 10 L HA 0.080 4.387 4.340 -0.055 0.000 0.272 10 L C 0.376 177.080 176.870 -0.277 0.000 1.187 10 L CA 0.620 55.060 54.840 -0.668 0.000 0.895 10 L CB 0.988 42.669 42.059 -0.630 0.000 1.147 10 L HN 0.712 nan 8.230 nan 0.000 0.483 11 V N 0.715 120.482 119.914 -0.245 0.000 3.572 11 V HA 0.472 4.559 4.120 -0.055 0.000 0.260 11 V C 0.430 176.454 176.094 -0.117 0.000 1.324 11 V CA 0.738 62.968 62.300 -0.116 0.000 1.068 11 V CB -0.195 31.605 31.823 -0.040 0.000 0.837 11 V HN 0.860 nan 8.190 nan 0.000 0.450 12 S N -0.515 115.089 115.700 -0.160 0.000 2.550 12 S HA 0.779 5.216 4.470 -0.055 0.000 0.270 12 S C -0.759 173.749 174.600 -0.155 0.000 1.145 12 S CA 0.148 58.276 58.200 -0.120 0.000 0.852 12 S CB 1.995 65.152 63.200 -0.072 0.000 1.119 12 S HN 0.992 nan 8.310 nan 0.000 0.465 13 S N 0.472 116.107 115.700 -0.108 0.000 2.603 13 S HA 0.544 4.981 4.470 -0.055 0.000 0.274 13 S C -1.985 172.600 174.600 -0.025 0.000 1.168 13 S CA -0.468 57.671 58.200 -0.102 0.000 0.963 13 S CB 1.261 64.376 63.200 -0.140 0.000 1.078 13 S HN 0.764 nan 8.310 nan 0.000 0.477 14 E N 2.776 122.973 120.200 -0.005 0.000 2.210 14 E HA 0.548 4.865 4.350 -0.055 0.000 0.266 14 E C -0.166 176.480 176.600 0.076 0.000 0.883 14 E CA -0.747 55.671 56.400 0.030 0.000 0.761 14 E CB 1.050 30.758 29.700 0.013 0.000 1.156 14 E HN 0.636 nan 8.360 nan 0.000 0.412 15 N N 1.220 119.975 118.700 0.091 0.000 2.828 15 N HA -0.232 4.475 4.740 -0.055 0.000 0.248 15 N C 0.284 175.913 175.510 0.198 0.000 1.044 15 N CA 0.528 53.647 53.050 0.114 0.000 0.851 15 N CB -1.233 37.311 38.487 0.095 0.000 1.136 15 N HN 0.491 nan 8.380 nan 0.000 0.572 16 F N 1.594 121.563 119.950 0.033 0.000 2.186 16 F HA -0.079 4.417 4.527 -0.051 0.000 0.299 16 F C 2.227 178.080 175.800 0.089 0.000 1.090 16 F CA 1.899 59.939 58.000 0.066 0.000 1.307 16 F CB -0.300 38.712 39.000 0.020 0.000 1.019 16 F HN 0.094 nan 8.300 nan 0.000 0.489 17 D N -0.120 120.269 120.400 -0.018 0.000 2.097 17 D HA -0.195 4.412 4.640 -0.055 0.000 0.195 17 D C 1.836 178.078 176.300 -0.096 0.000 0.989 17 D CA 1.832 55.755 54.000 -0.130 0.000 0.827 17 D CB -0.222 40.535 40.800 -0.072 0.000 0.966 17 D HN 0.196 nan 8.370 nan 0.000 0.456 18 D N -0.744 119.652 120.400 -0.006 0.000 2.104 18 D HA -0.223 4.384 4.640 -0.055 0.000 0.194 18 D C 1.863 178.168 176.300 0.009 0.000 0.994 18 D CA 0.930 54.936 54.000 0.010 0.000 0.830 18 D CB -0.688 40.141 40.800 0.047 0.000 0.959 18 D HN 0.397 nan 8.370 nan 0.000 0.452 19 Y N 1.182 121.442 120.300 -0.066 0.000 2.128 19 Y HA -0.210 4.308 4.550 -0.054 0.000 0.284 19 Y C 2.417 178.237 175.900 -0.133 0.000 1.154 19 Y CA 1.582 59.649 58.100 -0.055 0.000 1.149 19 Y CB -0.349 38.132 38.460 0.034 0.000 0.976 19 Y HN -0.130 nan 8.280 nan 0.000 0.505 20 M N 0.056 119.420 119.600 -0.393 0.000 2.117 20 M HA -0.209 4.238 4.480 -0.055 0.000 0.262 20 M C 2.356 178.469 176.300 -0.313 0.000 1.065 20 M CA 1.975 56.986 55.300 -0.481 0.000 1.114 20 M CB -0.385 31.907 32.600 -0.514 0.000 1.361 20 M HN 0.194 nan 8.290 nan 0.000 0.408 21 K N 0.667 120.940 120.400 -0.212 0.000 2.032 21 K HA -0.243 4.044 4.320 -0.055 0.000 0.209 21 K C 1.831 178.362 176.600 -0.115 0.000 1.048 21 K CA 1.837 58.050 56.287 -0.123 0.000 0.927 21 K CB -0.009 32.451 32.500 -0.067 0.000 0.712 21 K HN 0.059 nan 8.250 nan 0.000 0.441 22 E N -0.070 120.050 120.200 -0.133 0.000 2.204 22 E HA -0.114 4.203 4.350 -0.055 0.000 0.195 22 E C 1.654 178.188 176.600 -0.110 0.000 0.990 22 E CA 0.793 57.133 56.400 -0.100 0.000 0.821 22 E CB 0.143 29.800 29.700 -0.072 0.000 0.750 22 E HN 0.129 nan 8.360 nan 0.000 0.477 23 V N -1.095 118.687 119.914 -0.220 0.000 2.667 23 V HA 0.032 4.119 4.120 -0.055 0.000 0.252 23 V C 1.544 177.659 176.094 0.035 0.000 1.065 23 V CA 1.344 63.587 62.300 -0.095 0.000 1.083 23 V CB -0.033 31.601 31.823 -0.316 0.000 0.692 23 V HN 0.536 nan 8.190 nan 0.000 0.468 24 G N -0.553 108.218 108.800 -0.048 0.000 2.151 24 G HA2 -0.163 3.764 3.960 -0.055 0.000 0.140 24 G HA3 -0.163 3.764 3.960 -0.055 0.000 0.140 24 G C -0.006 174.873 174.900 -0.035 0.000 1.020 24 G CA -0.130 44.968 45.100 -0.002 0.000 0.688 24 G HN 0.302 nan 8.290 nan 0.000 0.500 25 V N 1.215 121.072 119.914 -0.096 0.000 2.572 25 V HA 0.546 4.633 4.120 -0.055 0.000 0.291 25 V C 1.602 177.660 176.094 -0.060 0.000 1.039 25 V CA 0.418 62.659 62.300 -0.098 0.000 1.055 25 V CB 1.108 32.832 31.823 -0.165 0.000 0.969 25 V HN 0.704 nan 8.190 nan 0.000 0.482 26 G N 2.277 111.062 108.800 -0.025 0.000 2.569 26 G HA2 0.200 4.127 3.960 -0.055 0.000 0.249 26 G HA3 0.200 4.127 3.960 -0.055 0.000 0.249 26 G C 0.387 175.305 174.900 0.030 0.000 1.216 26 G CA -0.252 44.864 45.100 0.026 0.000 0.845 26 G HN 0.714 nan 8.290 nan 0.000 0.568 27 F N 2.085 122.007 119.950 -0.046 0.000 2.120 27 F HA -0.175 4.320 4.527 -0.053 0.000 0.300 27 F C 2.621 178.389 175.800 -0.053 0.000 1.095 27 F CA 2.394 60.364 58.000 -0.051 0.000 1.249 27 F CB -0.003 38.975 39.000 -0.037 0.000 0.995 27 F HN 0.415 nan 8.300 nan 0.000 0.480 28 A N -0.799 122.094 122.820 0.121 0.000 1.902 28 A HA -0.160 4.127 4.320 -0.055 0.000 0.217 28 A C 2.167 179.677 177.584 -0.124 0.000 1.181 28 A CA 2.185 54.237 52.037 0.025 0.000 0.623 28 A CB -1.362 17.700 19.000 0.103 0.000 0.818 28 A HN 0.438 nan 8.150 nan 0.000 0.443 29 T N -0.512 113.979 114.554 -0.104 0.000 2.857 29 T HA -0.081 4.236 4.350 -0.055 0.000 0.266 29 T C 2.034 176.541 174.700 -0.321 0.000 1.048 29 T CA 1.174 63.181 62.100 -0.155 0.000 1.139 29 T CB -0.206 68.634 68.868 -0.047 0.000 0.874 29 T HN 0.466 nan 8.240 nan 0.000 0.455 30 R N 1.073 121.372 120.500 -0.335 0.000 2.091 30 R HA -0.084 4.223 4.340 -0.055 0.000 0.238 30 R C 2.557 178.592 176.300 -0.442 0.000 1.136 30 R CA 1.321 57.181 56.100 -0.400 0.000 0.959 30 R CB -0.245 29.812 30.300 -0.406 0.000 0.856 30 R HN 0.358 nan 8.270 nan 0.000 0.437 31 K N 0.804 120.871 120.400 -0.555 0.000 2.026 31 K HA -0.126 4.161 4.320 -0.055 0.000 0.208 31 K C 1.907 178.321 176.600 -0.309 0.000 1.048 31 K CA 1.543 57.552 56.287 -0.463 0.000 0.929 31 K CB 0.077 32.284 32.500 -0.489 0.000 0.713 31 K HN 0.004 nan 8.250 nan 0.000 0.439 32 V N 0.986 120.700 119.914 -0.333 0.000 2.488 32 V HA -0.102 3.985 4.120 -0.055 0.000 0.246 32 V C 2.392 178.169 176.094 -0.528 0.000 1.046 32 V CA 1.605 63.706 62.300 -0.332 0.000 1.053 32 V CB -0.272 31.422 31.823 -0.216 0.000 0.679 32 V HN 0.477 nan 8.190 nan 0.000 0.458 33 A N 0.791 123.127 122.820 -0.806 0.000 1.933 33 A HA -0.065 4.222 4.320 -0.055 0.000 0.218 33 A C 2.395 179.898 177.584 -0.135 0.000 1.175 33 A CA 1.865 53.508 52.037 -0.657 0.000 0.628 33 A CB -1.117 17.558 19.000 -0.541 0.000 0.814 33 A HN 0.508 nan 8.150 nan 0.000 0.444 34 G N -0.851 107.871 108.800 -0.131 0.000 2.418 34 G HA2 -0.205 3.722 3.960 -0.055 0.000 0.217 34 G HA3 -0.205 3.722 3.960 -0.055 0.000 0.217 34 G C 1.590 176.495 174.900 0.007 0.000 1.158 34 G CA 1.099 46.211 45.100 0.019 0.000 0.771 34 G HN 0.454 nan 8.290 nan 0.000 0.545 35 M N 0.874 120.440 119.600 -0.057 0.000 2.492 35 M HA 0.220 4.667 4.480 -0.055 0.000 0.262 35 M C 1.636 177.931 176.300 -0.008 0.000 1.090 35 M CA -0.051 55.229 55.300 -0.032 0.000 1.110 35 M CB -0.011 32.563 32.600 -0.043 0.000 1.407 35 M HN 0.235 nan 8.290 nan 0.000 0.470 36 A N 1.395 124.215 122.820 -0.001 0.000 2.483 36 A HA 0.116 4.403 4.320 -0.055 0.000 0.238 36 A C 0.090 177.699 177.584 0.041 0.000 1.070 36 A CA 0.275 52.345 52.037 0.054 0.000 0.770 36 A CB 0.184 19.263 19.000 0.131 0.000 1.008 36 A HN 0.364 nan 8.150 nan 0.000 0.497 37 K N 2.694 123.126 120.400 0.053 0.000 2.679 37 K HA 0.284 4.571 4.320 -0.055 0.000 0.188 37 K C -2.776 173.869 176.600 0.075 0.000 1.055 37 K CA -1.412 54.890 56.287 0.025 0.000 1.006 37 K CB 1.245 33.750 32.500 0.008 0.000 1.317 37 K HN 0.559 nan 8.250 nan 0.000 0.584 38 P HA 0.110 nan 4.420 nan 0.000 0.276 38 P C -0.788 176.668 177.300 0.260 0.000 1.244 38 P CA -0.517 62.698 63.100 0.192 0.000 0.801 38 P CB 0.732 32.574 31.700 0.236 0.000 1.006 39 N N 1.346 120.170 118.700 0.207 0.000 2.438 39 N HA 0.306 5.013 4.740 -0.055 0.000 0.282 39 N C -0.348 175.273 175.510 0.185 0.000 1.037 39 N CA -0.236 52.940 53.050 0.210 0.000 0.942 39 N CB 0.921 39.485 38.487 0.127 0.000 1.136 39 N HN 0.492 nan 8.380 nan 0.000 0.481 40 M N 3.785 123.489 119.600 0.173 0.000 2.114 40 M HA 0.459 4.906 4.480 -0.055 0.000 0.332 40 M C -1.410 174.990 176.300 0.167 0.000 1.014 40 M CA -0.477 54.853 55.300 0.051 0.000 0.956 40 M CB 0.558 32.992 32.600 -0.277 0.000 1.551 40 M HN 0.383 nan 8.290 nan 0.000 0.427 41 I N 6.894 127.539 120.570 0.124 0.000 2.382 41 I HA 0.393 4.530 4.170 -0.055 0.000 0.285 41 I C -0.801 175.389 176.117 0.123 0.000 1.007 41 I CA -0.510 60.866 61.300 0.125 0.000 1.142 41 I CB 1.365 39.402 38.000 0.063 0.000 1.289 41 I HN 0.682 nan 8.210 nan 0.000 0.453 42 I N 5.889 126.571 120.570 0.187 0.000 2.377 42 I HA 0.442 4.579 4.170 -0.055 0.000 0.293 42 I C 0.133 176.316 176.117 0.110 0.000 0.987 42 I CA -0.175 61.219 61.300 0.157 0.000 1.185 42 I CB 1.783 39.926 38.000 0.240 0.000 1.341 42 I HN 0.583 nan 8.210 nan 0.000 0.455 43 S N 4.914 120.639 115.700 0.042 0.000 2.618 43 S HA 0.844 5.281 4.470 -0.055 0.000 0.277 43 S C -1.027 173.550 174.600 -0.039 0.000 1.138 43 S CA -0.752 57.454 58.200 0.010 0.000 0.844 43 S CB 2.456 65.651 63.200 -0.008 0.000 1.127 43 S HN 0.284 nan 8.310 nan 0.000 0.474 44 V N 1.869 121.759 119.914 -0.040 0.000 2.668 44 V HA 0.522 4.609 4.120 -0.055 0.000 0.304 44 V C -1.298 174.756 176.094 -0.067 0.000 1.071 44 V CA -0.737 61.517 62.300 -0.077 0.000 0.894 44 V CB 1.974 33.766 31.823 -0.051 0.000 1.008 44 V HN 0.975 nan 8.190 nan 0.000 0.425 45 N N 3.838 122.485 118.700 -0.089 0.000 2.569 45 N HA 0.478 5.185 4.740 -0.055 0.000 0.254 45 N C 0.716 176.181 175.510 -0.076 0.000 1.004 45 N CA 0.449 53.456 53.050 -0.070 0.000 0.904 45 N CB 2.180 40.626 38.487 -0.068 0.000 1.165 45 N HN 1.025 nan 8.380 nan 0.000 0.513 46 G N 3.978 112.744 108.800 -0.057 0.000 2.646 46 G HA2 -0.415 3.512 3.960 -0.055 0.000 0.324 46 G HA3 -0.415 3.512 3.960 -0.055 0.000 0.324 46 G C 0.431 175.290 174.900 -0.070 0.000 1.195 46 G CA 1.215 46.282 45.100 -0.054 0.000 0.976 46 G HN 0.663 nan 8.290 nan 0.000 0.546 47 D N 0.049 120.401 120.400 -0.080 0.000 2.369 47 D HA 0.346 4.953 4.640 -0.055 0.000 0.211 47 D C 0.786 176.990 176.300 -0.160 0.000 1.077 47 D CA 0.463 54.407 54.000 -0.094 0.000 0.842 47 D CB 0.244 41.006 40.800 -0.064 0.000 0.947 47 D HN 0.593 nan 8.370 nan 0.000 0.509 48 V N 1.750 121.553 119.914 -0.186 0.000 2.348 48 V HA 0.299 4.386 4.120 -0.055 0.000 0.270 48 V C 0.311 176.189 176.094 -0.359 0.000 1.037 48 V CA -0.745 61.387 62.300 -0.281 0.000 0.872 48 V CB 1.052 32.750 31.823 -0.208 0.000 1.002 48 V HN 0.089 nan 8.190 nan 0.000 0.464 49 I N 4.119 124.311 120.570 -0.629 0.000 2.365 49 I HA 0.366 4.503 4.170 -0.055 0.000 0.291 49 I C 0.446 176.163 176.117 -0.666 0.000 1.004 49 I CA 0.203 61.110 61.300 -0.655 0.000 1.311 49 I CB 1.556 38.993 38.000 -0.938 0.000 1.401 49 I HN 0.512 nan 8.210 nan 0.000 0.491 50 T N 7.178 121.545 114.554 -0.311 0.000 2.797 50 T HA 0.613 4.930 4.350 -0.055 0.000 0.279 50 T C -0.224 174.460 174.700 -0.028 0.000 0.991 50 T CA -0.354 61.653 62.100 -0.155 0.000 0.979 50 T CB 0.998 69.806 68.868 -0.099 0.000 0.943 50 T HN 0.265 nan 8.240 nan 0.000 0.444 51 I N 3.553 124.164 120.570 0.068 0.000 2.418 51 I HA 0.417 4.554 4.170 -0.055 0.000 0.287 51 I C -0.165 175.999 176.117 0.078 0.000 1.008 51 I CA -0.924 60.433 61.300 0.095 0.000 1.104 51 I CB 1.720 39.808 38.000 0.147 0.000 1.264 51 I HN 0.336 nan 8.210 nan 0.000 0.438 52 K N 4.670 125.106 120.400 0.061 0.000 2.221 52 K HA 0.634 4.921 4.320 -0.055 0.000 0.258 52 K C -0.861 175.773 176.600 0.056 0.000 0.944 52 K CA -0.667 55.651 56.287 0.052 0.000 0.823 52 K CB 2.285 34.808 32.500 0.039 0.000 1.113 52 K HN 0.428 nan 8.250 nan 0.000 0.431 53 S N 2.342 118.076 115.700 0.057 0.000 2.552 53 S HA 0.263 4.700 4.470 -0.055 0.000 0.314 53 S C -0.947 173.694 174.600 0.068 0.000 1.099 53 S CA -0.927 57.317 58.200 0.073 0.000 1.070 53 S CB 1.180 64.431 63.200 0.086 0.000 0.998 53 S HN 0.469 nan 8.310 nan 0.000 0.474 54 E N 1.606 121.854 120.200 0.080 0.000 2.238 54 E HA 0.730 5.047 4.350 -0.055 0.000 0.267 54 E C -0.786 175.865 176.600 0.085 0.000 0.887 54 E CA -0.811 55.625 56.400 0.060 0.000 0.769 54 E CB 2.013 31.741 29.700 0.048 0.000 1.187 54 E HN 0.636 nan 8.360 nan 0.000 0.416 55 S N -0.575 115.167 115.700 0.070 0.000 2.587 55 S HA 0.171 4.609 4.470 -0.055 0.000 0.269 55 S C 0.661 175.310 174.600 0.081 0.000 1.154 55 S CA -0.299 57.965 58.200 0.106 0.000 0.824 55 S CB 1.048 64.363 63.200 0.191 0.000 1.118 55 S HN 0.562 nan 8.310 nan 0.000 0.462 56 T N -0.539 114.076 114.554 0.102 0.000 2.915 56 T HA -0.059 4.258 4.350 -0.055 0.000 0.269 56 T C 1.524 176.294 174.700 0.115 0.000 1.071 56 T CA 1.419 63.570 62.100 0.084 0.000 1.132 56 T CB -0.766 68.151 68.868 0.081 0.000 0.878 56 T HN 0.723 nan 8.240 nan 0.000 0.479 57 F N 2.242 122.211 119.950 0.030 0.000 2.069 57 F HA 0.275 4.769 4.527 -0.056 0.000 0.298 57 F C 0.696 176.513 175.800 0.029 0.000 1.113 57 F CA 0.683 58.701 58.000 0.029 0.000 1.214 57 F CB -0.152 38.870 39.000 0.036 0.000 0.978 57 F HN 0.143 nan 8.300 nan 0.000 0.474 58 K N -0.075 120.030 120.400 -0.492 0.000 2.622 58 K HA 0.184 4.471 4.320 -0.055 0.000 0.273 58 K C -1.879 174.558 176.600 -0.271 0.000 0.957 58 K CA -0.731 55.194 56.287 -0.603 0.000 0.861 58 K CB 1.058 32.833 32.500 -1.208 0.000 1.405 58 K HN -0.030 nan 8.250 nan 0.000 0.406 59 N N 1.225 119.825 118.700 -0.167 0.000 2.399 59 N HA 0.428 5.136 4.740 -0.055 0.000 0.295 59 N C -0.886 174.587 175.510 -0.061 0.000 1.048 59 N CA -0.236 52.771 53.050 -0.071 0.000 0.886 59 N CB 1.927 40.391 38.487 -0.039 0.000 1.185 59 N HN 0.651 nan 8.380 nan 0.000 0.487 60 T N -2.066 112.479 114.554 -0.015 0.000 2.864 60 T HA 0.710 5.027 4.350 -0.055 0.000 0.289 60 T C -0.865 173.854 174.700 0.032 0.000 1.082 60 T CA -0.893 61.211 62.100 0.006 0.000 1.009 60 T CB 2.478 71.361 68.868 0.025 0.000 1.234 60 T HN 0.454 nan 8.240 nan 0.000 0.526 61 E N 0.413 120.641 120.200 0.047 0.000 2.347 61 E HA 0.530 4.847 4.350 -0.055 0.000 0.285 61 E C -1.573 175.077 176.600 0.084 0.000 0.925 61 E CA -1.019 55.415 56.400 0.057 0.000 0.779 61 E CB 1.758 31.478 29.700 0.032 0.000 1.233 61 E HN 0.882 nan 8.360 nan 0.000 0.414 62 I N -0.044 120.593 120.570 0.112 0.000 2.608 62 I HA 0.710 4.847 4.170 -0.055 0.000 0.295 62 I C -0.823 175.347 176.117 0.089 0.000 1.049 62 I CA -0.709 60.673 61.300 0.136 0.000 1.063 62 I CB 2.373 40.523 38.000 0.250 0.000 1.248 62 I HN 0.241 nan 8.210 nan 0.000 0.424 63 S N 4.763 120.439 115.700 -0.040 0.000 2.521 63 S HA 0.891 5.328 4.470 -0.055 0.000 0.295 63 S C -0.922 173.496 174.600 -0.303 0.000 1.098 63 S CA -0.494 57.605 58.200 -0.168 0.000 0.999 63 S CB 1.399 64.505 63.200 -0.157 0.000 1.034 63 S HN 0.640 nan 8.310 nan 0.000 0.483 64 F N 0.319 119.998 119.950 -0.452 0.000 2.773 64 F HA 0.708 5.203 4.527 -0.053 0.000 0.314 64 F C -1.747 173.884 175.800 -0.283 0.000 1.160 64 F CA -1.333 56.330 58.000 -0.562 0.000 0.920 64 F CB 0.680 39.130 39.000 -0.916 0.000 1.323 64 F HN 0.340 nan 8.300 nan 0.000 0.457 65 I N 2.751 123.303 120.570 -0.030 0.000 2.404 65 I HA 0.346 4.483 4.170 -0.055 0.000 0.293 65 I C -0.476 175.740 176.117 0.166 0.000 0.992 65 I CA -0.968 60.318 61.300 -0.022 0.000 1.149 65 I CB 1.832 39.819 38.000 -0.021 0.000 1.315 65 I HN 0.526 nan 8.210 nan 0.000 0.446 66 L N 6.427 127.732 121.223 0.136 0.000 2.640 66 L HA -0.021 4.286 4.340 -0.055 0.000 0.280 66 L C 1.399 178.339 176.870 0.116 0.000 1.229 66 L CA 1.013 55.951 54.840 0.163 0.000 0.919 66 L CB -0.270 41.845 42.059 0.094 0.000 1.168 66 L HN 1.054 nan 8.230 nan 0.000 0.496 67 G N 2.192 111.061 108.800 0.116 0.000 2.179 67 G HA2 -0.306 3.621 3.960 -0.055 0.000 0.260 67 G HA3 -0.306 3.621 3.960 -0.055 0.000 0.260 67 G C 0.186 175.140 174.900 0.091 0.000 0.977 67 G CA 0.260 45.410 45.100 0.083 0.000 0.641 67 G HN 0.631 nan 8.290 nan 0.000 0.533 68 Q N 0.740 120.617 119.800 0.128 0.000 2.347 68 Q HA 0.492 4.799 4.340 -0.055 0.000 0.262 68 Q C 0.093 176.220 176.000 0.211 0.000 0.980 68 Q CA -0.555 55.328 55.803 0.133 0.000 0.867 68 Q CB 0.766 29.569 28.738 0.108 0.000 1.242 68 Q HN 0.496 nan 8.270 nan 0.000 0.453 69 E N 3.907 124.199 120.200 0.154 0.000 2.414 69 E HA 0.162 4.479 4.350 -0.055 0.000 0.263 69 E C -1.182 175.559 176.600 0.236 0.000 1.000 69 E CA -0.072 56.410 56.400 0.135 0.000 0.914 69 E CB 0.401 30.131 29.700 0.050 0.000 0.948 69 E HN 0.427 nan 8.360 nan 0.000 0.444 70 F N 1.105 121.061 119.950 0.010 0.000 2.643 70 F HA 0.467 4.962 4.527 -0.053 0.000 0.314 70 F C -1.112 174.699 175.800 0.019 0.000 1.096 70 F CA -1.476 56.535 58.000 0.019 0.000 0.953 70 F CB 0.960 39.978 39.000 0.030 0.000 1.345 70 F HN 0.122 nan 8.300 nan 0.000 0.468 71 D N 1.729 122.201 120.400 0.120 0.000 2.277 71 D HA 0.209 4.816 4.640 -0.055 0.000 0.249 71 D C -0.889 175.445 176.300 0.057 0.000 1.134 71 D CA 0.110 54.120 54.000 0.016 0.000 0.863 71 D CB 1.756 42.589 40.800 0.055 0.000 1.143 71 D HN 0.778 nan 8.370 nan 0.000 0.458 72 E N 1.492 121.654 120.200 -0.064 0.000 2.199 72 E HA 0.394 4.711 4.350 -0.055 0.000 0.269 72 E C -1.318 175.274 176.600 -0.013 0.000 0.899 72 E CA -0.829 55.574 56.400 0.005 0.000 0.772 72 E CB 1.571 31.233 29.700 -0.064 0.000 1.155 72 E HN 0.048 nan 8.360 nan 0.000 0.408 73 V N 4.309 124.233 119.914 0.016 0.000 2.383 73 V HA 0.231 4.318 4.120 -0.055 0.000 0.275 73 V C 0.601 176.682 176.094 -0.021 0.000 1.036 73 V CA -0.477 61.813 62.300 -0.017 0.000 0.889 73 V CB 1.037 32.858 31.823 -0.004 0.000 0.985 73 V HN 0.873 nan 8.190 nan 0.000 0.459 74 T N 2.325 116.840 114.554 -0.064 0.000 2.824 74 T HA 0.523 4.840 4.350 -0.055 0.000 0.277 74 T C 1.463 176.152 174.700 -0.019 0.000 0.975 74 T CA 0.039 62.111 62.100 -0.047 0.000 0.966 74 T CB 1.502 70.302 68.868 -0.115 0.000 1.054 74 T HN 0.719 nan 8.240 nan 0.000 0.533 75 A N 0.790 123.625 122.820 0.025 0.000 2.032 75 A HA -0.087 4.200 4.320 -0.055 0.000 0.221 75 A C 1.758 179.396 177.584 0.089 0.000 1.165 75 A CA 1.728 53.798 52.037 0.054 0.000 0.645 75 A CB -0.897 18.212 19.000 0.181 0.000 0.807 75 A HN 0.973 nan 8.150 nan 0.000 0.453 76 D N -1.682 118.743 120.400 0.041 0.000 2.491 76 D HA 0.055 4.662 4.640 -0.055 0.000 0.228 76 D C -0.708 175.564 176.300 -0.047 0.000 1.183 76 D CA 0.374 54.382 54.000 0.013 0.000 0.827 76 D CB -0.434 40.350 40.800 -0.027 0.000 0.989 76 D HN 0.332 nan 8.370 nan 0.000 0.494 77 D N 0.552 120.924 120.400 -0.046 0.000 2.983 77 D HA -0.189 4.418 4.640 -0.055 0.000 0.225 77 D C -0.035 176.206 176.300 -0.097 0.000 1.174 77 D CA 0.602 54.570 54.000 -0.054 0.000 0.831 77 D CB -1.154 39.632 40.800 -0.024 0.000 1.104 77 D HN 0.530 nan 8.370 nan 0.000 0.421 78 R N 0.384 120.775 120.500 -0.182 0.000 2.539 78 R HA 0.346 4.653 4.340 -0.055 0.000 0.275 78 R C 0.635 176.814 176.300 -0.202 0.000 1.077 78 R CA -0.019 55.915 56.100 -0.276 0.000 1.097 78 R CB 0.914 30.836 30.300 -0.629 0.000 1.018 78 R HN -0.066 nan 8.270 nan 0.000 0.483 79 K N 2.290 122.615 120.400 -0.127 0.000 2.292 79 K HA 0.215 4.502 4.320 -0.055 0.000 0.270 79 K C -0.486 176.094 176.600 -0.034 0.000 1.062 79 K CA -0.458 55.793 56.287 -0.060 0.000 0.916 79 K CB 1.217 33.713 32.500 -0.006 0.000 1.166 79 K HN 0.361 nan 8.250 nan 0.000 0.458 80 V N -0.677 119.194 119.914 -0.071 0.000 3.019 80 V HA 0.551 4.638 4.120 -0.055 0.000 0.317 80 V C -0.678 175.388 176.094 -0.046 0.000 1.094 80 V CA -1.131 61.160 62.300 -0.015 0.000 1.000 80 V CB 1.863 33.625 31.823 -0.100 0.000 1.060 80 V HN 0.408 nan 8.190 nan 0.000 0.443 81 K N 2.110 122.504 120.400 -0.011 0.000 2.234 81 K HA 0.602 4.889 4.320 -0.055 0.000 0.277 81 K C -0.583 175.922 176.600 -0.158 0.000 1.038 81 K CA 0.018 56.255 56.287 -0.083 0.000 0.888 81 K CB 1.554 34.043 32.500 -0.018 0.000 1.091 81 K HN 0.845 nan 8.250 nan 0.000 0.467 82 S N 1.077 116.534 115.700 -0.406 0.000 2.482 82 S HA 0.511 4.948 4.470 -0.055 0.000 0.303 82 S C -0.575 173.773 174.600 -0.420 0.000 1.091 82 S CA -0.568 57.337 58.200 -0.492 0.000 1.057 82 S CB 1.552 64.143 63.200 -1.016 0.000 1.031 82 S HN 0.423 nan 8.310 nan 0.000 0.485 83 T N 3.165 117.626 114.554 -0.156 0.000 2.965 83 T HA 0.457 4.774 4.350 -0.055 0.000 0.306 83 T C -0.640 174.031 174.700 -0.048 0.000 0.991 83 T CA -0.306 61.768 62.100 -0.044 0.000 1.001 83 T CB 0.220 69.089 68.868 0.001 0.000 0.984 83 T HN 0.437 nan 8.240 nan 0.000 0.446 84 I N 3.741 124.250 120.570 -0.101 0.000 2.377 84 I HA 0.554 4.691 4.170 -0.055 0.000 0.293 84 I C 0.671 176.783 176.117 -0.008 0.000 0.987 84 I CA -0.672 60.524 61.300 -0.174 0.000 1.185 84 I CB 1.862 39.486 38.000 -0.628 0.000 1.341 84 I HN 0.616 nan 8.210 nan 0.000 0.455 85 T N 3.193 117.750 114.554 0.005 0.000 2.907 85 T HA 0.669 4.986 4.350 -0.055 0.000 0.290 85 T C -0.877 173.838 174.700 0.025 0.000 1.066 85 T CA -0.856 61.266 62.100 0.036 0.000 1.012 85 T CB 2.155 71.042 68.868 0.032 0.000 1.184 85 T HN 0.278 nan 8.240 nan 0.000 0.522 86 L N 1.664 122.909 121.223 0.037 0.000 2.298 86 L HA 0.623 4.930 4.340 -0.055 0.000 0.284 86 L C -1.249 175.648 176.870 0.046 0.000 1.013 86 L CA -0.171 54.693 54.840 0.040 0.000 0.824 86 L CB 1.077 43.169 42.059 0.055 0.000 1.221 86 L HN 0.778 nan 8.230 nan 0.000 0.418 87 D N 4.207 124.635 120.400 0.048 0.000 2.420 87 D HA 0.473 5.080 4.640 -0.055 0.000 0.255 87 D C 0.692 177.024 176.300 0.052 0.000 1.185 87 D CA 0.429 54.456 54.000 0.044 0.000 0.904 87 D CB 1.083 41.903 40.800 0.034 0.000 1.102 87 D HN 0.826 nan 8.370 nan 0.000 0.534 88 G N 2.494 111.325 108.800 0.052 0.000 2.295 88 G HA2 -0.070 3.857 3.960 -0.055 0.000 0.287 88 G HA3 -0.070 3.857 3.960 -0.055 0.000 0.287 88 G C 1.087 176.026 174.900 0.065 0.000 1.055 88 G CA 0.559 45.688 45.100 0.049 0.000 0.922 88 G HN 1.380 nan 8.290 nan 0.000 0.503 89 G N -3.165 105.691 108.800 0.093 0.000 2.179 89 G HA2 -0.058 3.869 3.960 -0.055 0.000 0.260 89 G HA3 -0.058 3.869 3.960 -0.055 0.000 0.260 89 G C 0.465 175.504 174.900 0.231 0.000 0.977 89 G CA 0.649 45.833 45.100 0.141 0.000 0.641 89 G HN 1.703 nan 8.290 nan 0.000 0.533 90 V N 1.706 121.715 119.914 0.159 0.000 2.427 90 V HA 0.560 4.647 4.120 -0.055 0.000 0.286 90 V C 0.775 176.909 176.094 0.066 0.000 1.034 90 V CA -0.707 61.687 62.300 0.156 0.000 0.893 90 V CB 1.740 33.613 31.823 0.084 0.000 0.982 90 V HN 0.284 nan 8.190 nan 0.000 0.452 91 L N 5.692 126.887 121.223 -0.046 0.000 2.283 91 L HA 0.417 4.724 4.340 -0.055 0.000 0.287 91 L C -0.501 176.323 176.870 -0.077 0.000 1.073 91 L CA -0.288 54.451 54.840 -0.167 0.000 0.822 91 L CB 1.241 43.031 42.059 -0.449 0.000 1.186 91 L HN 0.390 nan 8.230 nan 0.000 0.436 92 V N 3.164 123.061 119.914 -0.028 0.000 2.398 92 V HA 0.286 4.373 4.120 -0.055 0.000 0.286 92 V C -0.305 175.809 176.094 0.033 0.000 1.026 92 V CA -0.618 61.687 62.300 0.008 0.000 0.868 92 V CB 1.360 33.194 31.823 0.017 0.000 0.982 92 V HN 0.678 nan 8.190 nan 0.000 0.443 93 H N 3.697 122.716 119.070 -0.085 0.000 2.589 93 H HA 0.767 5.290 4.556 -0.055 0.000 0.335 93 H C -1.605 173.681 175.328 -0.070 0.000 1.019 93 H CA -0.702 55.277 56.048 -0.114 0.000 1.213 93 H CB 1.914 31.588 29.762 -0.147 0.000 1.472 93 H HN 0.489 nan 8.280 nan 0.000 0.508 94 V N 5.361 125.427 119.914 0.254 0.000 2.628 94 V HA 0.250 4.337 4.120 -0.055 0.000 0.306 94 V C -0.594 175.565 176.094 0.109 0.000 1.045 94 V CA -0.720 61.646 62.300 0.109 0.000 0.905 94 V CB 1.875 33.736 31.823 0.064 0.000 0.997 94 V HN 0.827 nan 8.190 nan 0.000 0.436 95 Q N 3.557 123.393 119.800 0.060 0.000 2.330 95 Q HA 0.565 4.872 4.340 -0.055 0.000 0.269 95 Q C -1.237 174.916 176.000 0.255 0.000 1.022 95 Q CA -0.685 55.169 55.803 0.085 0.000 0.796 95 Q CB 2.815 31.537 28.738 -0.027 0.000 1.271 95 Q HN 0.586 nan 8.270 nan 0.000 0.450 96 K N 2.503 123.037 120.400 0.223 0.000 2.345 96 K HA 0.638 4.925 4.320 -0.055 0.000 0.255 96 K C -1.316 175.480 176.600 0.326 0.000 0.934 96 K CA -0.745 55.672 56.287 0.216 0.000 0.801 96 K CB 1.918 34.460 32.500 0.070 0.000 1.137 96 K HN 0.690 nan 8.250 nan 0.000 0.424 97 W N 1.326 122.601 121.300 -0.041 0.000 3.953 97 W HA 0.229 4.856 4.660 -0.054 0.000 0.286 97 W C -1.290 175.210 176.519 -0.032 0.000 1.256 97 W CA -0.711 56.612 57.345 -0.037 0.000 1.244 97 W CB 0.466 29.902 29.460 -0.040 0.000 1.262 97 W HN 0.599 nan 8.180 nan 0.000 0.522 98 D N 2.889 123.226 120.400 -0.106 0.000 2.811 98 D HA -0.148 4.459 4.640 -0.055 0.000 0.231 98 D C 1.503 177.634 176.300 -0.281 0.000 1.157 98 D CA 2.949 56.831 54.000 -0.196 0.000 0.716 98 D CB -1.318 39.354 40.800 -0.213 0.000 1.077 98 D HN 1.857 nan 8.370 nan 0.000 0.428 99 G N -0.925 107.731 108.800 -0.240 0.000 2.155 99 G HA2 -0.382 3.545 3.960 -0.055 0.000 0.257 99 G HA3 -0.382 3.545 3.960 -0.055 0.000 0.257 99 G C 0.339 175.042 174.900 -0.328 0.000 0.983 99 G CA 0.953 45.920 45.100 -0.221 0.000 0.676 99 G HN 0.520 nan 8.290 nan 0.000 0.528 100 K N -0.100 119.945 120.400 -0.592 0.000 2.185 100 K HA 0.751 5.038 4.320 -0.055 0.000 0.240 100 K C 0.042 176.259 176.600 -0.639 0.000 0.983 100 K CA -0.005 55.818 56.287 -0.773 0.000 0.873 100 K CB 1.939 33.621 32.500 -1.364 0.000 1.118 100 K HN 0.598 nan 8.250 nan 0.000 0.441 101 S N -0.146 115.324 115.700 -0.383 0.000 2.535 101 S HA 0.378 4.815 4.470 -0.055 0.000 0.272 101 S C -1.251 173.416 174.600 0.112 0.000 1.149 101 S CA -0.668 57.514 58.200 -0.030 0.000 0.888 101 S CB 2.042 65.231 63.200 -0.018 0.000 1.110 101 S HN 0.566 nan 8.310 nan 0.000 0.463 102 T N 1.569 116.280 114.554 0.262 0.000 2.909 102 T HA 0.736 5.053 4.350 -0.055 0.000 0.299 102 T C -1.186 173.593 174.700 0.132 0.000 1.073 102 T CA -0.210 62.031 62.100 0.234 0.000 0.999 102 T CB 1.902 70.984 68.868 0.357 0.000 1.098 102 T HN 0.775 nan 8.240 nan 0.000 0.477 103 T N 4.127 118.742 114.554 0.101 0.000 2.807 103 T HA 0.639 4.956 4.350 -0.055 0.000 0.279 103 T C -0.572 174.122 174.700 -0.011 0.000 0.993 103 T CA -0.429 61.689 62.100 0.031 0.000 0.970 103 T CB 0.607 69.496 68.868 0.035 0.000 0.950 103 T HN 0.521 nan 8.240 nan 0.000 0.441 104 I N 3.352 123.886 120.570 -0.061 0.000 2.411 104 I HA 0.368 4.506 4.170 -0.055 0.000 0.284 104 I C 0.018 176.114 176.117 -0.036 0.000 1.012 104 I CA -0.721 60.530 61.300 -0.082 0.000 1.119 104 I CB 1.357 39.269 38.000 -0.147 0.000 1.261 104 I HN 0.274 nan 8.210 nan 0.000 0.448 105 K N 6.738 127.116 120.400 -0.036 0.000 2.159 105 K HA 0.629 4.916 4.320 -0.055 0.000 0.266 105 K C -0.660 175.923 176.600 -0.028 0.000 0.975 105 K CA -0.825 55.451 56.287 -0.019 0.000 0.865 105 K CB 1.837 34.334 32.500 -0.005 0.000 1.087 105 K HN 0.474 nan 8.250 nan 0.000 0.446 106 R N 2.762 123.242 120.500 -0.032 0.000 2.437 106 R HA 0.268 4.575 4.340 -0.055 0.000 0.310 106 R C -0.609 175.795 176.300 0.173 0.000 0.955 106 R CA -0.807 55.291 56.100 -0.004 0.000 0.851 106 R CB 1.500 31.736 30.300 -0.106 0.000 1.161 106 R HN 0.603 nan 8.270 nan 0.000 0.446 107 K N 1.837 122.331 120.400 0.156 0.000 2.469 107 K HA 0.495 4.782 4.320 -0.055 0.000 0.254 107 K C -0.663 175.917 176.600 -0.033 0.000 0.939 107 K CA -1.206 55.176 56.287 0.159 0.000 0.812 107 K CB 1.998 34.542 32.500 0.074 0.000 1.301 107 K HN 0.165 nan 8.250 nan 0.000 0.433 108 R N 1.641 122.026 120.500 -0.192 0.000 2.308 108 R HA 0.211 4.518 4.340 -0.055 0.000 0.305 108 R C -0.775 175.451 176.300 -0.123 0.000 1.053 108 R CA -0.228 55.717 56.100 -0.259 0.000 0.957 108 R CB 0.903 30.968 30.300 -0.391 0.000 1.022 108 R HN 0.866 nan 8.270 nan 0.000 0.461 109 E N 2.864 123.015 120.200 -0.082 0.000 2.302 109 E HA 0.142 4.459 4.350 -0.055 0.000 0.263 109 E C -0.695 175.897 176.600 -0.013 0.000 0.897 109 E CA -0.370 56.008 56.400 -0.037 0.000 0.809 109 E CB 0.652 30.337 29.700 -0.024 0.000 1.270 109 E HN 0.507 nan 8.360 nan 0.000 0.410 110 D N 2.502 122.898 120.400 -0.007 0.000 3.927 110 D HA -0.269 4.338 4.640 -0.055 0.000 0.142 110 D C 0.424 176.743 176.300 0.033 0.000 0.830 110 D CA 2.091 56.097 54.000 0.011 0.000 1.091 110 D CB -0.611 40.199 40.800 0.017 0.000 0.495 110 D HN 0.753 nan 8.370 nan 0.000 0.489 111 D N 1.306 121.743 120.400 0.061 0.000 2.462 111 D HA 0.184 4.791 4.640 -0.055 0.000 0.221 111 D C -0.046 176.371 176.300 0.195 0.000 1.173 111 D CA 0.042 54.113 54.000 0.119 0.000 0.831 111 D CB 0.009 40.864 40.800 0.091 0.000 1.001 111 D HN 0.250 nan 8.370 nan 0.000 0.499 112 K N -0.038 120.431 120.400 0.115 0.000 2.166 112 K HA 0.529 4.816 4.320 -0.055 0.000 0.245 112 K C -1.024 175.529 176.600 -0.078 0.000 0.967 112 K CA -1.236 55.112 56.287 0.101 0.000 0.863 112 K CB 2.149 34.681 32.500 0.053 0.000 1.107 112 K HN -0.055 nan 8.250 nan 0.000 0.436 113 L N 2.033 123.135 121.223 -0.202 0.000 2.298 113 L HA 0.334 4.641 4.340 -0.055 0.000 0.284 113 L C -1.313 175.478 176.870 -0.132 0.000 1.013 113 L CA -0.527 54.048 54.840 -0.441 0.000 0.824 113 L CB 1.489 42.896 42.059 -1.086 0.000 1.221 113 L HN 0.325 nan 8.230 nan 0.000 0.418 114 V N 6.053 125.916 119.914 -0.085 0.000 2.394 114 V HA 0.512 4.599 4.120 -0.055 0.000 0.282 114 V C -0.314 175.770 176.094 -0.017 0.000 1.031 114 V CA -0.595 61.692 62.300 -0.022 0.000 0.881 114 V CB 1.764 33.575 31.823 -0.019 0.000 0.982 114 V HN 0.519 nan 8.190 nan 0.000 0.451 115 V N 4.646 124.560 119.914 0.000 0.000 2.378 115 V HA 0.426 4.513 4.120 -0.055 0.000 0.288 115 V C -0.042 176.017 176.094 -0.059 0.000 1.016 115 V CA -0.584 61.700 62.300 -0.027 0.000 0.840 115 V CB 1.602 33.425 31.823 -0.000 0.000 0.994 115 V HN 0.932 nan 8.190 nan 0.000 0.431 116 E N 4.043 124.204 120.200 -0.065 0.000 2.113 116 E HA 0.430 4.747 4.350 -0.055 0.000 0.273 116 E C -1.312 175.211 176.600 -0.127 0.000 0.924 116 E CA -0.477 55.876 56.400 -0.078 0.000 0.764 116 E CB 1.251 30.927 29.700 -0.041 0.000 1.104 116 E HN 0.791 nan 8.360 nan 0.000 0.406 117 C N 4.377 123.541 119.300 -0.226 0.000 2.303 117 C HA 0.602 5.029 4.460 -0.055 0.000 0.326 117 C C -0.141 174.699 174.990 -0.251 0.000 1.285 117 C CA -0.902 57.867 59.018 -0.415 0.000 1.675 117 C CB 0.260 27.407 27.740 -0.988 0.000 2.289 117 C HN 0.453 nan 8.230 nan 0.000 0.512 118 V N 4.554 124.469 119.914 0.003 0.000 2.487 118 V HA 0.661 4.748 4.120 -0.055 0.000 0.298 118 V C -0.340 175.944 176.094 0.317 0.000 1.028 118 V CA -0.256 62.136 62.300 0.155 0.000 0.860 118 V CB 1.689 33.559 31.823 0.079 0.000 0.991 118 V HN 0.866 nan 8.190 nan 0.000 0.427 119 M N 5.660 125.450 119.600 0.317 0.000 2.124 119 M HA 0.540 4.987 4.480 -0.055 0.000 0.280 119 M C -0.185 176.173 176.300 0.097 0.000 0.954 119 M CA -0.168 55.247 55.300 0.193 0.000 0.958 119 M CB 0.572 33.221 32.600 0.083 0.000 1.611 119 M HN 0.719 nan 8.290 nan 0.000 0.449 120 K N 2.225 122.658 120.400 0.054 0.000 1.795 120 K HA -0.252 4.035 4.320 -0.055 0.000 0.138 120 K C 0.745 177.368 176.600 0.038 0.000 1.027 120 K CA 1.686 57.988 56.287 0.024 0.000 0.303 120 K CB -1.666 30.836 32.500 0.003 0.000 0.699 120 K HN 0.929 nan 8.250 nan 0.000 0.789 121 G N 0.757 109.577 108.800 0.033 0.000 3.042 121 G HA2 0.311 4.238 3.960 -0.055 0.000 0.212 121 G HA3 0.311 4.238 3.960 -0.055 0.000 0.212 121 G C 0.012 174.943 174.900 0.051 0.000 1.166 121 G CA 0.232 45.353 45.100 0.034 0.000 0.767 121 G HN 0.137 nan 8.290 nan 0.000 0.546 122 V N 1.178 121.138 119.914 0.077 0.000 2.439 122 V HA 0.491 4.578 4.120 -0.055 0.000 0.282 122 V C -0.158 176.020 176.094 0.140 0.000 1.039 122 V CA -0.313 62.051 62.300 0.106 0.000 0.913 122 V CB 1.574 33.472 31.823 0.126 0.000 0.983 122 V HN 0.044 nan 8.190 nan 0.000 0.460 123 T N 3.512 118.127 114.554 0.102 0.000 2.809 123 T HA 0.438 4.755 4.350 -0.055 0.000 0.284 123 T C -0.322 174.414 174.700 0.060 0.000 0.992 123 T CA -0.316 61.827 62.100 0.072 0.000 0.957 123 T CB 1.496 70.389 68.868 0.041 0.000 0.942 123 T HN 0.655 nan 8.240 nan 0.000 0.439 124 S N 2.065 117.776 115.700 0.018 0.000 2.532 124 S HA 0.756 5.193 4.470 -0.055 0.000 0.301 124 S C -0.622 173.949 174.600 -0.048 0.000 1.083 124 S CA -0.473 57.739 58.200 0.021 0.000 1.025 124 S CB 1.075 64.327 63.200 0.087 0.000 1.056 124 S HN 0.644 nan 8.310 nan 0.000 0.494 125 T N 4.218 118.751 114.554 -0.034 0.000 2.848 125 T HA 0.572 4.889 4.350 -0.055 0.000 0.285 125 T C -0.953 173.699 174.700 -0.081 0.000 0.995 125 T CA -0.628 61.439 62.100 -0.055 0.000 0.970 125 T CB 1.080 69.930 68.868 -0.030 0.000 0.976 125 T HN 0.607 nan 8.240 nan 0.000 0.441 126 R N 1.570 122.014 120.500 -0.093 0.000 2.575 126 R HA 0.704 5.011 4.340 -0.055 0.000 0.293 126 R C -1.403 174.862 176.300 -0.058 0.000 0.983 126 R CA -0.789 55.231 56.100 -0.134 0.000 0.887 126 R CB 2.229 32.403 30.300 -0.211 0.000 1.184 126 R HN 0.354 nan 8.270 nan 0.000 0.445 127 V N 3.771 123.613 119.914 -0.121 0.000 2.417 127 V HA 0.442 4.529 4.120 -0.055 0.000 0.291 127 V C -1.069 174.965 176.094 -0.099 0.000 1.024 127 V CA -0.727 61.547 62.300 -0.043 0.000 0.861 127 V CB 1.143 32.944 31.823 -0.038 0.000 0.985 127 V HN 0.596 nan 8.190 nan 0.000 0.436 128 Y N 2.278 122.577 120.300 -0.001 0.000 2.446 128 Y HA 0.601 5.120 4.550 -0.051 0.000 0.345 128 Y C 0.366 176.402 175.900 0.227 0.000 0.984 128 Y CA -0.760 57.399 58.100 0.098 0.000 1.058 128 Y CB 1.995 40.525 38.460 0.117 0.000 1.220 128 Y HN 0.596 nan 8.280 nan 0.000 0.455 129 E N 1.814 122.256 120.200 0.404 0.000 2.277 129 E HA 0.459 4.776 4.350 -0.055 0.000 0.266 129 E C -0.859 175.937 176.600 0.326 0.000 0.901 129 E CA -1.317 55.321 56.400 0.396 0.000 0.782 129 E CB 1.776 31.591 29.700 0.192 0.000 1.228 129 E HN 0.452 nan 8.360 nan 0.000 0.424 130 R N 0.939 121.502 120.500 0.106 0.000 2.583 130 R HA 0.069 4.376 4.340 -0.055 0.000 0.274 130 R C 0.166 176.400 176.300 -0.110 0.000 0.998 130 R CA 0.061 55.996 56.100 -0.275 0.000 1.081 130 R CB 0.294 30.367 30.300 -0.377 0.000 0.940 130 R HN 0.520 nan 8.270 nan 0.000 0.413 131 A N 0.000 122.739 122.820 -0.135 0.000 2.254 131 A HA 0.000 4.287 4.320 -0.055 0.000 0.244 131 A CA 0.000 52.000 52.037 -0.061 0.000 0.836 131 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486