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 1a2d_1_A DATA FIRST_RESID 1 DATA SEQUENCE CDAFVGTWKL VSSENFDDYM KEVGVGFATR KVAGMAKPNM IISVNGDLVT DATA SEQUENCE IRSESTFKNT EISFKLGVEF DEITADDRKV KSIITLDGGA LVQVQKWDGK DATA SEQUENCE STTIKRKRDG DKLVVEXVMK 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 0.000 175.107 174.990 0.196 0.000 1.270 1 C CA 0.000 59.197 59.018 0.298 0.000 1.963 1 C CB 0.000 27.871 27.740 0.218 0.000 2.134 2 D N 0.565 121.069 120.400 0.174 0.000 2.673 2 D HA -0.218 4.424 4.640 0.004 0.000 0.186 2 D C 0.850 177.187 176.300 0.062 0.000 1.079 2 D CA 1.573 55.633 54.000 0.100 0.000 1.050 2 D CB -1.109 39.722 40.800 0.052 0.000 1.118 2 D HN 0.874 nan 8.370 nan 0.000 0.426 3 A N -1.181 121.622 122.820 -0.029 0.000 2.275 3 A HA 0.375 4.698 4.320 0.004 0.000 0.212 3 A C 1.275 178.677 177.584 -0.303 0.000 1.201 3 A CA 0.322 52.225 52.037 -0.223 0.000 0.843 3 A CB -0.082 18.661 19.000 -0.428 0.000 0.873 3 A HN 0.304 nan 8.150 nan 0.000 0.492 4 F N -0.653 119.386 119.950 0.149 0.000 2.712 4 F HA 0.152 4.682 4.527 0.004 0.000 0.297 4 F C 1.049 177.070 175.800 0.368 0.000 1.114 4 F CA -0.144 57.965 58.000 0.182 0.000 1.305 4 F CB 0.045 39.050 39.000 0.008 0.000 1.086 4 F HN -0.006 nan 8.300 nan 0.000 0.599 5 V N 0.522 120.669 119.914 0.387 0.000 2.720 5 V HA 0.600 4.723 4.120 0.004 0.000 0.307 5 V C 0.445 176.681 176.094 0.237 0.000 1.071 5 V CA 0.064 62.523 62.300 0.266 0.000 1.199 5 V CB -0.125 31.780 31.823 0.136 0.000 0.900 5 V HN 0.544 nan 8.190 nan 0.000 0.494 6 G N 3.453 112.348 108.800 0.158 0.000 2.334 6 G HA2 0.266 4.228 3.960 0.004 0.000 0.315 6 G HA3 0.266 4.228 3.960 0.004 0.000 0.315 6 G C -0.597 174.246 174.900 -0.095 0.000 1.284 6 G CA -0.389 44.678 45.100 -0.055 0.000 0.985 6 G HN 1.282 nan 8.290 nan 0.000 0.504 7 T N 0.486 114.855 114.554 -0.309 0.000 2.794 7 T HA 0.636 4.989 4.350 0.004 0.000 0.280 7 T C -1.113 173.363 174.700 -0.373 0.000 0.987 7 T CA 0.014 62.007 62.100 -0.178 0.000 0.993 7 T CB 1.075 69.891 68.868 -0.087 0.000 0.939 7 T HN 0.547 nan 8.240 nan 0.000 0.449 8 W N 1.979 123.327 121.300 0.080 0.000 2.702 8 W HA 0.566 5.228 4.660 0.004 0.000 0.331 8 W C -0.017 176.656 176.519 0.256 0.000 1.049 8 W CA -1.045 56.390 57.345 0.150 0.000 1.230 8 W CB 1.211 30.753 29.460 0.138 0.000 1.408 8 W HN 0.342 nan 8.180 nan 0.000 0.492 9 K N 2.402 123.048 120.400 0.410 0.000 2.156 9 K HA 0.585 4.907 4.320 0.004 0.000 0.254 9 K C -0.928 175.738 176.600 0.111 0.000 0.950 9 K CA -1.317 55.121 56.287 0.252 0.000 0.849 9 K CB 2.137 34.701 32.500 0.106 0.000 1.100 9 K HN 0.392 nan 8.250 nan 0.000 0.434 10 L N 3.190 124.295 121.223 -0.196 0.000 2.360 10 L HA 0.053 4.395 4.340 0.004 0.000 0.276 10 L C 0.406 177.095 176.870 -0.303 0.000 1.121 10 L CA 0.237 54.669 54.840 -0.680 0.000 0.845 10 L CB 1.114 42.769 42.059 -0.672 0.000 1.143 10 L HN 0.623 nan 8.230 nan 0.000 0.452 11 V N 0.729 120.482 119.914 -0.268 0.000 3.556 11 V HA 0.509 4.632 4.120 0.004 0.000 0.287 11 V C 0.271 176.294 176.094 -0.118 0.000 1.422 11 V CA 0.604 62.827 62.300 -0.129 0.000 1.038 11 V CB -0.676 31.115 31.823 -0.053 0.000 0.850 11 V HN 0.859 nan 8.190 nan 0.000 0.437 12 S N -0.871 114.728 115.700 -0.168 0.000 2.578 12 S HA 0.713 5.186 4.470 0.004 0.000 0.272 12 S C -0.885 173.628 174.600 -0.144 0.000 1.145 12 S CA 0.217 58.346 58.200 -0.118 0.000 0.835 12 S CB 1.691 64.850 63.200 -0.068 0.000 1.104 12 S HN 1.083 nan 8.310 nan 0.000 0.458 13 S N 0.301 115.945 115.700 -0.094 0.000 2.536 13 S HA 0.678 5.150 4.470 0.004 0.000 0.271 13 S C -2.000 172.593 174.600 -0.011 0.000 1.134 13 S CA -0.467 57.683 58.200 -0.083 0.000 0.897 13 S CB 1.575 64.716 63.200 -0.099 0.000 1.094 13 S HN 0.777 nan 8.310 nan 0.000 0.473 14 E N 2.305 122.513 120.200 0.013 0.000 2.278 14 E HA 0.394 4.747 4.350 0.004 0.000 0.272 14 E C -0.781 175.870 176.600 0.084 0.000 0.890 14 E CA -0.814 55.611 56.400 0.040 0.000 0.770 14 E CB 1.368 31.077 29.700 0.016 0.000 1.212 14 E HN 0.723 nan 8.360 nan 0.000 0.415 15 N N 0.954 119.715 118.700 0.101 0.000 2.741 15 N HA -0.234 4.508 4.740 0.004 0.000 0.250 15 N C -0.018 175.631 175.510 0.231 0.000 1.115 15 N CA 0.482 53.608 53.050 0.127 0.000 0.724 15 N CB -1.136 37.410 38.487 0.099 0.000 1.090 15 N HN 0.494 nan 8.380 nan 0.000 0.558 16 F N 1.063 121.047 119.950 0.056 0.000 2.163 16 F HA 0.010 4.539 4.527 0.004 0.000 0.297 16 F C 2.150 178.012 175.800 0.103 0.000 1.094 16 F CA 1.596 59.659 58.000 0.106 0.000 1.290 16 F CB -0.196 38.839 39.000 0.058 0.000 1.017 16 F HN 0.199 nan 8.300 nan 0.000 0.483 17 D N -0.417 119.970 120.400 -0.021 0.000 2.219 17 D HA -0.195 4.448 4.640 0.004 0.000 0.205 17 D C 1.388 177.620 176.300 -0.113 0.000 0.970 17 D CA 1.292 55.191 54.000 -0.168 0.000 0.851 17 D CB -0.086 40.644 40.800 -0.118 0.000 0.943 17 D HN 0.322 nan 8.370 nan 0.000 0.488 18 D N -1.224 119.172 120.400 -0.006 0.000 2.162 18 D HA -0.150 4.492 4.640 0.004 0.000 0.203 18 D C 1.797 178.128 176.300 0.051 0.000 0.967 18 D CA 0.574 54.588 54.000 0.022 0.000 0.840 18 D CB -0.144 40.691 40.800 0.060 0.000 0.972 18 D HN 0.259 nan 8.370 nan 0.000 0.482 19 Y N 0.431 120.713 120.300 -0.030 0.000 2.263 19 Y HA -0.009 4.543 4.550 0.004 0.000 0.292 19 Y C 1.949 177.814 175.900 -0.058 0.000 1.130 19 Y CA 1.314 59.413 58.100 -0.002 0.000 1.179 19 Y CB -0.217 38.292 38.460 0.082 0.000 0.998 19 Y HN -0.084 nan 8.280 nan 0.000 0.532 20 M N 0.876 120.264 119.600 -0.354 0.000 2.159 20 M HA -0.193 4.290 4.480 0.004 0.000 0.263 20 M C 2.219 178.337 176.300 -0.303 0.000 1.063 20 M CA 2.230 57.251 55.300 -0.464 0.000 1.110 20 M CB -0.386 31.904 32.600 -0.517 0.000 1.374 20 M HN 0.310 nan 8.290 nan 0.000 0.411 21 K N -0.160 120.116 120.400 -0.207 0.000 2.211 21 K HA -0.120 4.203 4.320 0.004 0.000 0.203 21 K C 1.451 177.992 176.600 -0.097 0.000 1.050 21 K CA 1.131 57.345 56.287 -0.123 0.000 0.945 21 K CB -0.215 32.239 32.500 -0.078 0.000 0.732 21 K HN 0.213 nan 8.250 nan 0.000 0.451 22 E N 1.200 121.327 120.200 -0.121 0.000 2.107 22 E HA -0.080 4.272 4.350 0.004 0.000 0.191 22 E C 2.199 178.754 176.600 -0.074 0.000 0.982 22 E CA 0.936 57.288 56.400 -0.080 0.000 0.809 22 E CB -0.130 29.537 29.700 -0.055 0.000 0.756 22 E HN 0.198 nan 8.360 nan 0.000 0.459 23 V N -0.048 119.765 119.914 -0.167 0.000 2.515 23 V HA -0.115 4.008 4.120 0.004 0.000 0.250 23 V C 1.673 177.800 176.094 0.055 0.000 1.058 23 V CA 1.624 63.901 62.300 -0.038 0.000 1.064 23 V CB -0.433 31.248 31.823 -0.236 0.000 0.675 23 V HN 0.514 nan 8.190 nan 0.000 0.461 24 G N -0.099 108.682 108.800 -0.031 0.000 2.159 24 G HA2 -0.153 3.809 3.960 0.004 0.000 0.170 24 G HA3 -0.153 3.809 3.960 0.004 0.000 0.170 24 G C 0.187 175.074 174.900 -0.023 0.000 1.007 24 G CA -0.022 45.079 45.100 0.001 0.000 0.672 24 G HN 0.999 nan 8.290 nan 0.000 0.507 25 V N -0.075 119.795 119.914 -0.073 0.000 2.963 25 V HA 0.735 4.857 4.120 0.004 0.000 0.306 25 V C 1.136 177.205 176.094 -0.042 0.000 1.077 25 V CA 0.164 62.422 62.300 -0.069 0.000 1.124 25 V CB 1.208 32.960 31.823 -0.119 0.000 0.987 25 V HN 1.352 nan 8.190 nan 0.000 0.487 26 G N 2.299 111.092 108.800 -0.011 0.000 2.403 26 G HA2 0.285 4.247 3.960 0.004 0.000 0.259 26 G HA3 0.285 4.247 3.960 0.004 0.000 0.259 26 G C 0.007 174.939 174.900 0.053 0.000 1.244 26 G CA -0.041 45.081 45.100 0.037 0.000 0.849 26 G HN 0.981 nan 8.290 nan 0.000 0.532 27 F N 3.045 122.963 119.950 -0.053 0.000 2.063 27 F HA -0.345 4.183 4.527 0.002 0.000 0.297 27 F C 2.584 178.347 175.800 -0.061 0.000 1.099 27 F CA 2.740 60.706 58.000 -0.056 0.000 1.220 27 F CB -0.256 38.720 39.000 -0.040 0.000 0.972 27 F HN 0.464 nan 8.300 nan 0.000 0.487 28 A N -0.301 122.695 122.820 0.294 0.000 1.851 28 A HA -0.257 4.065 4.320 0.004 0.000 0.216 28 A C 2.220 179.801 177.584 -0.005 0.000 1.195 28 A CA 3.031 55.168 52.037 0.167 0.000 0.622 28 A CB -1.668 17.413 19.000 0.134 0.000 0.831 28 A HN 0.556 nan 8.150 nan 0.000 0.444 29 T N -2.082 112.459 114.554 -0.021 0.000 2.995 29 T HA -0.081 4.272 4.350 0.004 0.000 0.269 29 T C 1.797 176.362 174.700 -0.226 0.000 1.091 29 T CA 1.243 63.292 62.100 -0.084 0.000 1.128 29 T CB -0.241 68.631 68.868 0.007 0.000 0.891 29 T HN 0.560 nan 8.240 nan 0.000 0.492 30 R N 0.983 121.348 120.500 -0.224 0.000 2.153 30 R HA 0.126 4.468 4.340 0.004 0.000 0.218 30 R C 2.310 178.399 176.300 -0.351 0.000 1.072 30 R CA 0.907 56.819 56.100 -0.313 0.000 0.990 30 R CB -0.088 30.035 30.300 -0.295 0.000 0.889 30 R HN 0.259 nan 8.270 nan 0.000 0.452 31 K N -0.246 119.952 120.400 -0.336 0.000 2.076 31 K HA -0.016 4.307 4.320 0.004 0.000 0.204 31 K C 1.767 178.229 176.600 -0.229 0.000 1.051 31 K CA 0.995 57.107 56.287 -0.293 0.000 0.949 31 K CB -0.163 32.169 32.500 -0.281 0.000 0.726 31 K HN 0.065 nan 8.250 nan 0.000 0.443 32 V N 0.425 120.189 119.914 -0.250 0.000 2.626 32 V HA -0.147 3.976 4.120 0.004 0.000 0.252 32 V C 1.847 177.686 176.094 -0.424 0.000 1.067 32 V CA 1.913 64.058 62.300 -0.258 0.000 1.081 32 V CB -0.220 31.481 31.823 -0.204 0.000 0.686 32 V HN 0.397 nan 8.190 nan 0.000 0.468 33 A N 0.205 122.641 122.820 -0.641 0.000 1.841 33 A HA 0.014 4.336 4.320 0.004 0.000 0.214 33 A C 2.362 179.897 177.584 -0.082 0.000 1.195 33 A CA 1.608 53.248 52.037 -0.662 0.000 0.611 33 A CB -1.489 17.146 19.000 -0.608 0.000 0.835 33 A HN 0.642 nan 8.150 nan 0.000 0.443 34 G N -1.070 107.707 108.800 -0.038 0.000 2.535 34 G HA2 -0.155 3.807 3.960 0.004 0.000 0.218 34 G HA3 -0.155 3.807 3.960 0.004 0.000 0.218 34 G C 1.410 176.343 174.900 0.055 0.000 1.122 34 G CA 1.049 46.235 45.100 0.144 0.000 0.769 34 G HN 0.501 nan 8.290 nan 0.000 0.549 35 M N 0.432 120.020 119.600 -0.020 0.000 2.509 35 M HA 0.476 4.959 4.480 0.004 0.000 0.250 35 M C 1.106 177.413 176.300 0.012 0.000 1.132 35 M CA -0.021 55.270 55.300 -0.015 0.000 1.080 35 M CB 0.248 32.824 32.600 -0.040 0.000 1.408 35 M HN 0.159 nan 8.290 nan 0.000 0.484 36 A N 1.181 124.022 122.820 0.035 0.000 2.304 36 A HA 0.497 4.820 4.320 0.004 0.000 0.301 36 A C -0.645 176.977 177.584 0.063 0.000 1.132 36 A CA -0.467 51.620 52.037 0.083 0.000 0.819 36 A CB 0.500 19.609 19.000 0.181 0.000 1.094 36 A HN 0.348 nan 8.150 nan 0.000 0.492 37 K N 3.030 123.462 120.400 0.052 0.000 2.499 37 K HA 0.342 4.664 4.320 0.004 0.000 0.215 37 K C -2.611 174.022 176.600 0.055 0.000 1.041 37 K CA -1.583 54.710 56.287 0.010 0.000 1.031 37 K CB 0.931 33.426 32.500 -0.009 0.000 1.479 37 K HN 0.556 nan 8.250 nan 0.000 0.518 38 P HA 0.021 nan 4.420 nan 0.000 0.272 38 P C -0.815 176.619 177.300 0.224 0.000 1.230 38 P CA -0.274 62.926 63.100 0.167 0.000 0.788 38 P CB 0.820 32.646 31.700 0.209 0.000 0.949 39 N N 1.309 120.132 118.700 0.205 0.000 2.479 39 N HA 0.295 5.038 4.740 0.004 0.000 0.261 39 N C -0.499 175.133 175.510 0.204 0.000 0.979 39 N CA -0.490 52.695 53.050 0.225 0.000 0.930 39 N CB 1.311 39.883 38.487 0.142 0.000 1.172 39 N HN 0.433 nan 8.380 nan 0.000 0.499 40 M N 4.271 124.012 119.600 0.235 0.000 2.077 40 M HA 0.350 4.832 4.480 0.004 0.000 0.348 40 M C -1.379 175.034 176.300 0.188 0.000 1.252 40 M CA -0.418 54.938 55.300 0.094 0.000 1.096 40 M CB 0.152 32.622 32.600 -0.217 0.000 1.568 40 M HN 0.359 nan 8.290 nan 0.000 0.456 41 I N 6.598 127.250 120.570 0.137 0.000 2.359 41 I HA 0.441 4.614 4.170 0.004 0.000 0.294 41 I C -0.509 175.688 176.117 0.133 0.000 0.987 41 I CA -0.109 61.279 61.300 0.146 0.000 1.225 41 I CB 1.356 39.406 38.000 0.084 0.000 1.366 41 I HN 0.596 nan 8.210 nan 0.000 0.466 42 I N 5.266 125.945 120.570 0.182 0.000 2.499 42 I HA 0.557 4.730 4.170 0.004 0.000 0.288 42 I C -0.344 175.840 176.117 0.112 0.000 1.048 42 I CA -0.258 61.128 61.300 0.142 0.000 1.062 42 I CB 1.957 40.076 38.000 0.198 0.000 1.238 42 I HN 0.720 nan 8.210 nan 0.000 0.426 43 S N 5.045 120.768 115.700 0.038 0.000 2.651 43 S HA 0.859 5.331 4.470 0.004 0.000 0.279 43 S C -1.210 173.364 174.600 -0.044 0.000 1.148 43 S CA -0.700 57.507 58.200 0.011 0.000 0.837 43 S CB 2.470 65.668 63.200 -0.002 0.000 1.138 43 S HN 0.266 nan 8.310 nan 0.000 0.478 44 V N 1.936 121.826 119.914 -0.040 0.000 2.709 44 V HA 0.660 4.782 4.120 0.004 0.000 0.308 44 V C -1.074 174.984 176.094 -0.061 0.000 1.062 44 V CA -0.657 61.600 62.300 -0.071 0.000 0.901 44 V CB 1.952 33.751 31.823 -0.039 0.000 1.003 44 V HN 0.976 nan 8.190 nan 0.000 0.425 45 N N 2.780 121.431 118.700 -0.081 0.000 2.707 45 N HA 0.506 5.248 4.740 0.004 0.000 0.249 45 N C 0.188 175.659 175.510 -0.066 0.000 1.299 45 N CA 0.957 53.969 53.050 -0.063 0.000 0.769 45 N CB 1.522 39.972 38.487 -0.063 0.000 1.236 45 N HN 1.127 nan 8.380 nan 0.000 0.524 46 G N 3.006 111.774 108.800 -0.053 0.000 2.509 46 G HA2 -0.312 3.651 3.960 0.004 0.000 0.256 46 G HA3 -0.312 3.651 3.960 0.004 0.000 0.256 46 G C 0.290 175.154 174.900 -0.060 0.000 1.152 46 G CA 0.487 45.558 45.100 -0.048 0.000 0.951 46 G HN 0.539 nan 8.290 nan 0.000 0.559 47 D N 0.359 120.722 120.400 -0.062 0.000 2.340 47 D HA 0.312 4.955 4.640 0.004 0.000 0.220 47 D C 1.033 177.262 176.300 -0.118 0.000 1.039 47 D CA 0.309 54.268 54.000 -0.069 0.000 0.866 47 D CB 0.220 40.992 40.800 -0.046 0.000 0.913 47 D HN 0.509 nan 8.370 nan 0.000 0.523 48 L N 1.232 122.369 121.223 -0.142 0.000 2.289 48 L HA 0.395 4.738 4.340 0.004 0.000 0.285 48 L C -0.845 175.843 176.870 -0.304 0.000 1.049 48 L CA -0.737 53.972 54.840 -0.219 0.000 0.804 48 L CB 1.774 43.733 42.059 -0.166 0.000 1.195 48 L HN -0.157 nan 8.230 nan 0.000 0.428 49 V N 3.293 122.879 119.914 -0.547 0.000 2.540 49 V HA 0.601 4.724 4.120 0.004 0.000 0.302 49 V C -0.233 175.416 176.094 -0.741 0.000 1.035 49 V CA -0.583 61.319 62.300 -0.663 0.000 0.873 49 V CB 1.852 33.134 31.823 -0.903 0.000 0.992 49 V HN 0.814 nan 8.190 nan 0.000 0.428 50 T N 5.762 120.099 114.554 -0.363 0.000 2.809 50 T HA 0.656 5.008 4.350 0.004 0.000 0.284 50 T C -0.405 174.271 174.700 -0.039 0.000 0.992 50 T CA -0.142 61.849 62.100 -0.182 0.000 0.957 50 T CB 0.995 69.800 68.868 -0.105 0.000 0.942 50 T HN 0.423 nan 8.240 nan 0.000 0.439 51 I N 3.304 123.922 120.570 0.079 0.000 2.362 51 I HA 0.530 4.703 4.170 0.004 0.000 0.289 51 I C 0.164 176.325 176.117 0.072 0.000 0.994 51 I CA -0.786 60.574 61.300 0.099 0.000 1.158 51 I CB 1.565 39.657 38.000 0.154 0.000 1.315 51 I HN 0.341 nan 8.210 nan 0.000 0.451 52 R N 4.041 124.572 120.500 0.051 0.000 2.740 52 R HA 0.630 4.972 4.340 0.004 0.000 0.282 52 R C -1.065 175.262 176.300 0.044 0.000 0.969 52 R CA -0.409 55.717 56.100 0.043 0.000 0.918 52 R CB 2.020 32.342 30.300 0.036 0.000 1.175 52 R HN 0.580 nan 8.270 nan 0.000 0.464 53 S N 2.063 117.786 115.700 0.040 0.000 2.605 53 S HA 0.361 4.834 4.470 0.004 0.000 0.308 53 S C -1.450 173.179 174.600 0.048 0.000 1.113 53 S CA -0.675 57.558 58.200 0.055 0.000 1.049 53 S CB 1.078 64.311 63.200 0.055 0.000 1.001 53 S HN 0.663 nan 8.310 nan 0.000 0.480 54 E N 2.475 122.717 120.200 0.070 0.000 2.191 54 E HA 0.626 4.978 4.350 0.004 0.000 0.263 54 E C -0.899 175.749 176.600 0.080 0.000 0.881 54 E CA -0.568 55.865 56.400 0.056 0.000 0.757 54 E CB 1.888 31.618 29.700 0.049 0.000 1.147 54 E HN 0.698 nan 8.360 nan 0.000 0.414 55 S N -0.103 115.642 115.700 0.074 0.000 2.643 55 S HA 0.210 4.683 4.470 0.004 0.000 0.270 55 S C 0.957 175.624 174.600 0.111 0.000 1.166 55 S CA -0.352 57.916 58.200 0.113 0.000 0.815 55 S CB 0.987 64.297 63.200 0.182 0.000 1.139 55 S HN 0.512 nan 8.310 nan 0.000 0.472 56 T N -1.125 113.513 114.554 0.141 0.000 2.849 56 T HA -0.012 4.341 4.350 0.004 0.000 0.270 56 T C 0.324 175.141 174.700 0.197 0.000 1.066 56 T CA 1.287 63.470 62.100 0.139 0.000 1.130 56 T CB -0.899 68.044 68.868 0.125 0.000 0.864 56 T HN 1.009 nan 8.240 nan 0.000 0.481 57 F N 1.443 121.418 119.950 0.041 0.000 2.529 57 F HA 0.629 5.159 4.527 0.004 0.000 0.320 57 F C -0.690 175.136 175.800 0.043 0.000 1.118 57 F CA -1.783 56.240 58.000 0.039 0.000 0.915 57 F CB 1.351 40.376 39.000 0.041 0.000 1.161 57 F HN -0.136 nan 8.300 nan 0.000 0.445 58 K N 3.755 123.810 120.400 -0.575 0.000 6.706 58 K HA -0.269 4.054 4.320 0.004 0.000 0.669 58 K C -1.381 175.016 176.600 -0.338 0.000 2.465 58 K CA 0.906 56.842 56.287 -0.586 0.000 1.801 58 K CB -0.579 31.336 32.500 -0.975 0.000 1.883 58 K HN 1.064 nan 8.250 nan 0.000 0.285 59 N N 1.309 119.899 118.700 -0.184 0.000 2.372 59 N HA 0.356 5.099 4.740 0.004 0.000 0.285 59 N C -0.547 174.918 175.510 -0.075 0.000 1.008 59 N CA -0.595 52.399 53.050 -0.093 0.000 0.880 59 N CB 1.665 40.123 38.487 -0.048 0.000 1.239 59 N HN 0.585 nan 8.380 nan 0.000 0.484 60 T N -1.274 113.254 114.554 -0.044 0.000 2.876 60 T HA 0.387 4.740 4.350 0.004 0.000 0.289 60 T C -0.617 174.089 174.700 0.010 0.000 1.014 60 T CA -0.849 61.239 62.100 -0.020 0.000 0.986 60 T CB 2.340 71.198 68.868 -0.017 0.000 1.021 60 T HN 0.485 nan 8.240 nan 0.000 0.458 61 E N 2.411 122.624 120.200 0.021 0.000 2.518 61 E HA 0.414 4.767 4.350 0.004 0.000 0.240 61 E C -1.442 175.193 176.600 0.057 0.000 0.996 61 E CA -0.730 55.690 56.400 0.033 0.000 0.768 61 E CB 0.586 30.297 29.700 0.017 0.000 1.329 61 E HN 0.560 nan 8.360 nan 0.000 0.408 62 I N 3.079 123.706 120.570 0.095 0.000 2.297 62 I HA 0.164 4.337 4.170 0.004 0.000 0.291 62 I C -0.247 175.965 176.117 0.158 0.000 1.033 62 I CA 0.095 61.489 61.300 0.158 0.000 1.253 62 I CB 1.504 39.640 38.000 0.226 0.000 1.396 62 I HN 0.300 nan 8.210 nan 0.000 0.476 63 S N 7.288 123.016 115.700 0.047 0.000 2.489 63 S HA 0.832 5.305 4.470 0.004 0.000 0.291 63 S C -0.547 173.939 174.600 -0.191 0.000 1.151 63 S CA -0.466 57.676 58.200 -0.096 0.000 1.082 63 S CB 0.821 63.960 63.200 -0.101 0.000 1.019 63 S HN 0.421 nan 8.310 nan 0.000 0.492 64 F N -0.285 119.407 119.950 -0.429 0.000 2.779 64 F HA 0.701 5.230 4.527 0.004 0.000 0.316 64 F C -1.347 174.255 175.800 -0.330 0.000 1.164 64 F CA -1.348 56.281 58.000 -0.619 0.000 0.924 64 F CB 1.054 39.310 39.000 -1.241 0.000 1.348 64 F HN 0.240 nan 8.300 nan 0.000 0.467 65 K N 1.225 121.580 120.400 -0.076 0.000 2.259 65 K HA 0.589 4.911 4.320 0.004 0.000 0.249 65 K C -1.515 175.183 176.600 0.163 0.000 0.942 65 K CA -1.103 55.163 56.287 -0.036 0.000 0.816 65 K CB 2.405 34.890 32.500 -0.025 0.000 1.155 65 K HN 0.489 nan 8.250 nan 0.000 0.428 66 L N 1.498 122.794 121.223 0.122 0.000 2.490 66 L HA 0.072 4.414 4.340 0.004 0.000 0.274 66 L C 1.460 178.402 176.870 0.119 0.000 1.201 66 L CA 1.618 56.552 54.840 0.157 0.000 0.869 66 L CB 0.048 42.166 42.059 0.098 0.000 1.123 66 L HN 1.034 nan 8.230 nan 0.000 0.484 67 G N 2.667 111.540 108.800 0.123 0.000 2.220 67 G HA2 -0.234 3.729 3.960 0.004 0.000 0.269 67 G HA3 -0.234 3.729 3.960 0.004 0.000 0.269 67 G C 0.212 175.174 174.900 0.103 0.000 0.977 67 G CA 0.270 45.426 45.100 0.094 0.000 0.634 67 G HN 0.493 nan 8.290 nan 0.000 0.539 68 V N 1.499 121.496 119.914 0.137 0.000 2.328 68 V HA 0.401 4.524 4.120 0.004 0.000 0.278 68 V C 0.733 176.965 176.094 0.230 0.000 1.021 68 V CA -0.688 61.696 62.300 0.141 0.000 0.838 68 V CB 1.607 33.496 31.823 0.109 0.000 0.999 68 V HN 0.456 nan 8.190 nan 0.000 0.447 69 E N 4.743 125.047 120.200 0.173 0.000 2.608 69 E HA 0.115 4.467 4.350 0.004 0.000 0.259 69 E C -1.024 175.731 176.600 0.258 0.000 0.951 69 E CA 0.157 56.653 56.400 0.160 0.000 0.945 69 E CB 0.390 30.127 29.700 0.063 0.000 0.916 69 E HN 0.569 nan 8.360 nan 0.000 0.477 70 F N 1.565 121.525 119.950 0.017 0.000 2.626 70 F HA 0.449 4.978 4.527 0.004 0.000 0.311 70 F C -0.913 174.893 175.800 0.010 0.000 1.088 70 F CA -1.446 56.568 58.000 0.024 0.000 0.949 70 F CB 1.034 40.065 39.000 0.051 0.000 1.322 70 F HN 0.109 nan 8.300 nan 0.000 0.461 71 D N 1.986 122.438 120.400 0.087 0.000 2.264 71 D HA 0.225 4.867 4.640 0.004 0.000 0.250 71 D C -0.923 175.389 176.300 0.019 0.000 1.113 71 D CA 0.273 54.264 54.000 -0.014 0.000 0.871 71 D CB 1.705 42.527 40.800 0.036 0.000 1.167 71 D HN 0.780 nan 8.370 nan 0.000 0.447 72 E N 2.512 122.653 120.200 -0.098 0.000 2.292 72 E HA 0.298 4.651 4.350 0.004 0.000 0.272 72 E C -1.164 175.393 176.600 -0.071 0.000 0.881 72 E CA -0.718 55.654 56.400 -0.047 0.000 0.754 72 E CB 1.586 31.218 29.700 -0.114 0.000 1.201 72 E HN 0.207 nan 8.360 nan 0.000 0.425 73 I N 4.576 125.122 120.570 -0.039 0.000 2.337 73 I HA 0.101 4.274 4.170 0.004 0.000 0.285 73 I C 0.881 176.954 176.117 -0.073 0.000 1.041 73 I CA -0.266 60.996 61.300 -0.063 0.000 1.199 73 I CB 0.474 38.451 38.000 -0.038 0.000 1.370 73 I HN 0.631 nan 8.210 nan 0.000 0.470 74 T N 2.491 116.974 114.554 -0.119 0.000 2.734 74 T HA 0.261 4.614 4.350 0.004 0.000 0.314 74 T C 1.501 176.151 174.700 -0.083 0.000 1.057 74 T CA 0.125 62.159 62.100 -0.110 0.000 1.047 74 T CB 1.156 69.916 68.868 -0.179 0.000 0.991 74 T HN 0.582 nan 8.240 nan 0.000 0.540 75 A N 1.314 124.102 122.820 -0.055 0.000 1.940 75 A HA -0.087 4.236 4.320 0.004 0.000 0.219 75 A C 1.957 179.521 177.584 -0.034 0.000 1.176 75 A CA 1.643 53.629 52.037 -0.085 0.000 0.631 75 A CB -0.899 18.061 19.000 -0.067 0.000 0.814 75 A HN 1.000 nan 8.150 nan 0.000 0.446 76 D N -0.652 119.761 120.400 0.021 0.000 2.324 76 D HA -0.026 4.616 4.640 0.004 0.000 0.235 76 D C -0.826 175.455 176.300 -0.033 0.000 1.095 76 D CA 0.592 54.615 54.000 0.038 0.000 0.871 76 D CB -0.617 40.189 40.800 0.011 0.000 0.906 76 D HN 0.408 nan 8.370 nan 0.000 0.522 77 D N 0.575 120.937 120.400 -0.063 0.000 2.760 77 D HA -0.162 4.480 4.640 0.004 0.000 0.244 77 D C -0.398 175.837 176.300 -0.108 0.000 1.123 77 D CA 0.496 54.452 54.000 -0.073 0.000 0.719 77 D CB -1.204 39.573 40.800 -0.039 0.000 1.045 77 D HN 0.499 nan 8.370 nan 0.000 0.426 78 R N 0.550 120.940 120.500 -0.182 0.000 2.589 78 R HA 0.376 4.718 4.340 0.004 0.000 0.293 78 R C 0.516 176.686 176.300 -0.217 0.000 0.963 78 R CA -0.742 55.197 56.100 -0.268 0.000 0.905 78 R CB 2.072 32.030 30.300 -0.570 0.000 1.144 78 R HN -0.070 nan 8.270 nan 0.000 0.459 79 K N 3.843 124.157 120.400 -0.143 0.000 2.231 79 K HA 0.176 4.499 4.320 0.004 0.000 0.275 79 K C -0.364 176.192 176.600 -0.073 0.000 1.105 79 K CA -0.352 55.885 56.287 -0.083 0.000 0.931 79 K CB 0.442 32.927 32.500 -0.026 0.000 1.296 79 K HN 0.444 nan 8.250 nan 0.000 0.446 80 V N 0.600 120.439 119.914 -0.125 0.000 3.093 80 V HA 0.595 4.717 4.120 0.004 0.000 0.320 80 V C -0.737 175.298 176.094 -0.098 0.000 1.093 80 V CA -1.033 61.219 62.300 -0.081 0.000 1.016 80 V CB 1.644 33.356 31.823 -0.185 0.000 1.096 80 V HN 0.490 nan 8.190 nan 0.000 0.452 81 K N 1.682 122.039 120.400 -0.071 0.000 2.464 81 K HA 0.595 4.918 4.320 0.004 0.000 0.252 81 K C -0.439 176.019 176.600 -0.237 0.000 1.000 81 K CA 0.116 56.318 56.287 -0.142 0.000 0.951 81 K CB 0.884 33.353 32.500 -0.053 0.000 1.183 81 K HN 0.964 nan 8.250 nan 0.000 0.445 82 S N 3.063 118.444 115.700 -0.533 0.000 2.687 82 S HA 0.598 5.070 4.470 0.004 0.000 0.283 82 S C -0.887 173.368 174.600 -0.575 0.000 1.170 82 S CA -0.734 57.070 58.200 -0.661 0.000 1.008 82 S CB 0.814 63.404 63.200 -1.016 0.000 1.026 82 S HN 0.566 nan 8.310 nan 0.000 0.541 83 I N 2.256 122.678 120.570 -0.246 0.000 2.702 83 I HA 0.399 4.572 4.170 0.004 0.000 0.287 83 I C -1.857 174.271 176.117 0.017 0.000 1.342 83 I CA -0.411 60.897 61.300 0.013 0.000 1.063 83 I CB 1.177 39.181 38.000 0.007 0.000 1.331 83 I HN 0.609 nan 8.210 nan 0.000 0.427 84 I N 6.610 127.220 120.570 0.066 0.000 2.493 84 I HA 0.534 4.707 4.170 0.004 0.000 0.298 84 I C 0.104 176.247 176.117 0.044 0.000 0.998 84 I CA -0.410 60.866 61.300 -0.040 0.000 1.137 84 I CB 2.357 40.181 38.000 -0.293 0.000 1.310 84 I HN 0.634 nan 8.210 nan 0.000 0.445 85 T N 3.040 117.605 114.554 0.019 0.000 2.896 85 T HA 0.514 4.867 4.350 0.004 0.000 0.297 85 T C -0.742 173.975 174.700 0.029 0.000 1.108 85 T CA -0.829 61.295 62.100 0.040 0.000 1.004 85 T CB 1.784 70.671 68.868 0.032 0.000 1.159 85 T HN 0.406 nan 8.240 nan 0.000 0.499 86 L N 1.984 123.236 121.223 0.047 0.000 2.315 86 L HA 0.406 4.748 4.340 0.004 0.000 0.278 86 L C -0.785 176.114 176.870 0.050 0.000 1.088 86 L CA -0.343 54.533 54.840 0.059 0.000 0.899 86 L CB 0.188 42.294 42.059 0.079 0.000 1.277 86 L HN 0.767 nan 8.230 nan 0.000 0.431 87 D N 3.104 123.528 120.400 0.040 0.000 2.441 87 D HA 0.391 5.034 4.640 0.004 0.000 0.231 87 D C 0.785 177.108 176.300 0.038 0.000 1.073 87 D CA 0.208 54.227 54.000 0.033 0.000 0.850 87 D CB 1.269 42.081 40.800 0.020 0.000 1.062 87 D HN 0.619 nan 8.370 nan 0.000 0.524 88 G N 2.966 111.789 108.800 0.038 0.000 2.338 88 G HA2 -0.039 3.924 3.960 0.004 0.000 0.296 88 G HA3 -0.039 3.924 3.960 0.004 0.000 0.296 88 G C 1.090 176.019 174.900 0.048 0.000 1.040 88 G CA 0.520 45.641 45.100 0.036 0.000 1.004 88 G HN 1.474 nan 8.290 nan 0.000 0.509 89 G N -2.316 106.523 108.800 0.066 0.000 2.184 89 G HA2 0.185 4.147 3.960 0.004 0.000 0.264 89 G HA3 0.185 4.147 3.960 0.004 0.000 0.264 89 G C 0.665 175.661 174.900 0.160 0.000 0.975 89 G CA 1.319 46.472 45.100 0.089 0.000 0.642 89 G HN 2.402 nan 8.290 nan 0.000 0.536 90 A N -0.611 122.291 122.820 0.135 0.000 2.355 90 A HA 0.821 5.144 4.320 0.004 0.000 0.324 90 A C -0.341 177.276 177.584 0.055 0.000 1.117 90 A CA -0.691 51.432 52.037 0.145 0.000 0.785 90 A CB 1.501 20.542 19.000 0.068 0.000 1.254 90 A HN 0.951 nan 8.150 nan 0.000 0.453 91 L N 2.777 123.949 121.223 -0.085 0.000 2.334 91 L HA 0.346 4.689 4.340 0.004 0.000 0.286 91 L C -0.471 176.309 176.870 -0.149 0.000 1.108 91 L CA 0.251 54.955 54.840 -0.226 0.000 0.875 91 L CB 0.534 42.234 42.059 -0.597 0.000 1.246 91 L HN 0.395 nan 8.230 nan 0.000 0.439 92 V N 4.826 124.693 119.914 -0.079 0.000 2.385 92 V HA 0.317 4.440 4.120 0.004 0.000 0.269 92 V C 0.222 176.273 176.094 -0.073 0.000 1.043 92 V CA -0.549 61.714 62.300 -0.062 0.000 0.906 92 V CB 1.113 32.920 31.823 -0.026 0.000 0.995 92 V HN 0.689 nan 8.190 nan 0.000 0.467 93 Q N 4.063 123.810 119.800 -0.088 0.000 2.293 93 Q HA 0.652 4.995 4.340 0.004 0.000 0.261 93 Q C -1.568 174.400 176.000 -0.052 0.000 0.960 93 Q CA -0.492 55.252 55.803 -0.097 0.000 0.882 93 Q CB 2.046 30.704 28.738 -0.134 0.000 1.275 93 Q HN 0.590 nan 8.270 nan 0.000 0.445 94 V N 4.463 124.347 119.914 -0.051 0.000 2.444 94 V HA 0.298 4.421 4.120 0.004 0.000 0.294 94 V C -0.819 175.263 176.094 -0.021 0.000 1.022 94 V CA -0.721 61.572 62.300 -0.013 0.000 0.850 94 V CB 1.672 33.491 31.823 -0.006 0.000 0.992 94 V HN 0.811 nan 8.190 nan 0.000 0.426 95 Q N 4.096 123.928 119.800 0.053 0.000 2.347 95 Q HA 0.502 4.845 4.340 0.004 0.000 0.262 95 Q C -0.844 175.324 176.000 0.280 0.000 0.980 95 Q CA -0.472 55.386 55.803 0.092 0.000 0.867 95 Q CB 2.287 31.064 28.738 0.065 0.000 1.242 95 Q HN 0.583 nan 8.270 nan 0.000 0.453 96 K N 2.712 123.228 120.400 0.193 0.000 2.182 96 K HA 0.603 4.926 4.320 0.004 0.000 0.262 96 K C -1.231 175.561 176.600 0.320 0.000 0.957 96 K CA -0.559 55.837 56.287 0.180 0.000 0.842 96 K CB 1.222 33.748 32.500 0.043 0.000 1.099 96 K HN 0.596 nan 8.250 nan 0.000 0.438 97 W N 2.015 123.286 121.300 -0.048 0.000 3.953 97 W HA 0.227 4.890 4.660 0.005 0.000 0.286 97 W C -1.300 175.198 176.519 -0.034 0.000 1.256 97 W CA -0.710 56.609 57.345 -0.043 0.000 1.244 97 W CB 0.485 29.917 29.460 -0.046 0.000 1.262 97 W HN 0.617 nan 8.180 nan 0.000 0.522 98 D N 2.632 123.000 120.400 -0.055 0.000 2.882 98 D HA -0.196 4.446 4.640 0.004 0.000 0.229 98 D C 1.436 177.591 176.300 -0.242 0.000 1.167 98 D CA 2.985 56.902 54.000 -0.138 0.000 0.759 98 D CB -1.176 39.558 40.800 -0.110 0.000 1.088 98 D HN 1.767 nan 8.370 nan 0.000 0.425 99 G N -0.951 107.714 108.800 -0.225 0.000 2.336 99 G HA2 -0.380 3.582 3.960 0.004 0.000 0.233 99 G HA3 -0.380 3.582 3.960 0.004 0.000 0.233 99 G C 0.589 175.302 174.900 -0.312 0.000 1.053 99 G CA 0.870 45.843 45.100 -0.212 0.000 0.625 99 G HN 0.476 nan 8.290 nan 0.000 0.511 100 K N 0.515 120.582 120.400 -0.556 0.000 2.136 100 K HA 0.681 5.003 4.320 0.004 0.000 0.237 100 K C 0.405 176.611 176.600 -0.657 0.000 1.048 100 K CA 0.539 56.399 56.287 -0.712 0.000 0.880 100 K CB 0.969 32.764 32.500 -1.175 0.000 1.105 100 K HN 0.512 nan 8.250 nan 0.000 0.507 101 S N -0.711 114.690 115.700 -0.498 0.000 2.560 101 S HA 0.334 4.807 4.470 0.004 0.000 0.283 101 S C -1.680 172.957 174.600 0.061 0.000 1.141 101 S CA -0.753 57.366 58.200 -0.136 0.000 0.902 101 S CB 1.330 64.488 63.200 -0.070 0.000 1.104 101 S HN 0.520 nan 8.310 nan 0.000 0.454 102 T N 2.794 117.520 114.554 0.286 0.000 2.876 102 T HA 0.736 5.088 4.350 0.004 0.000 0.289 102 T C -1.000 173.814 174.700 0.191 0.000 1.014 102 T CA -0.147 62.131 62.100 0.297 0.000 0.986 102 T CB 1.472 70.613 68.868 0.455 0.000 1.021 102 T HN 0.612 nan 8.240 nan 0.000 0.458 103 T N 5.001 119.640 114.554 0.141 0.000 2.797 103 T HA 0.613 4.965 4.350 0.004 0.000 0.279 103 T C -0.384 174.338 174.700 0.036 0.000 0.991 103 T CA -0.478 61.662 62.100 0.066 0.000 0.979 103 T CB 0.613 69.504 68.868 0.037 0.000 0.943 103 T HN 0.524 nan 8.240 nan 0.000 0.444 104 I N 3.286 123.856 120.570 -0.001 0.000 2.420 104 I HA 0.328 4.500 4.170 0.004 0.000 0.282 104 I C 0.073 176.149 176.117 -0.067 0.000 1.019 104 I CA -0.772 60.504 61.300 -0.040 0.000 1.130 104 I CB 1.283 39.263 38.000 -0.033 0.000 1.262 104 I HN 0.314 nan 8.210 nan 0.000 0.454 105 K N 6.324 126.684 120.400 -0.068 0.000 2.205 105 K HA 0.543 4.865 4.320 0.004 0.000 0.279 105 K C -0.315 176.234 176.600 -0.085 0.000 1.027 105 K CA -0.644 55.604 56.287 -0.065 0.000 0.932 105 K CB 1.295 33.771 32.500 -0.039 0.000 1.032 105 K HN 0.450 nan 8.250 nan 0.000 0.466 106 R N 3.324 123.764 120.500 -0.101 0.000 2.415 106 R HA 0.118 4.461 4.340 0.004 0.000 0.292 106 R C -0.504 175.831 176.300 0.059 0.000 1.295 106 R CA -0.609 55.422 56.100 -0.116 0.000 1.137 106 R CB 1.000 31.125 30.300 -0.293 0.000 1.135 106 R HN 0.593 nan 8.270 nan 0.000 0.560 107 K N 1.748 122.199 120.400 0.084 0.000 2.238 107 K HA 0.532 4.855 4.320 0.004 0.000 0.239 107 K C -0.420 176.215 176.600 0.057 0.000 0.987 107 K CA -0.995 55.375 56.287 0.137 0.000 0.857 107 K CB 1.990 34.523 32.500 0.056 0.000 1.154 107 K HN 0.088 nan 8.250 nan 0.000 0.439 108 R N 0.667 121.155 120.500 -0.020 0.000 2.668 108 R HA 0.296 4.639 4.340 0.004 0.000 0.279 108 R C -1.213 175.063 176.300 -0.039 0.000 0.976 108 R CA -0.658 55.385 56.100 -0.096 0.000 0.978 108 R CB 1.079 31.254 30.300 -0.209 0.000 1.133 108 R HN 0.877 nan 8.270 nan 0.000 0.484 109 D N 0.244 120.635 120.400 -0.014 0.000 2.411 109 D HA 0.318 4.960 4.640 0.004 0.000 0.239 109 D C 0.460 176.776 176.300 0.025 0.000 1.307 109 D CA 0.695 54.698 54.000 0.005 0.000 0.930 109 D CB 0.524 41.329 40.800 0.010 0.000 1.395 109 D HN 0.731 nan 8.370 nan 0.000 0.536 110 G N 3.504 112.317 108.800 0.022 0.000 2.556 110 G HA2 -0.358 3.605 3.960 0.004 0.000 0.283 110 G HA3 -0.358 3.605 3.960 0.004 0.000 0.283 110 G C 0.838 175.779 174.900 0.069 0.000 1.177 110 G CA 0.472 45.593 45.100 0.035 0.000 0.978 110 G HN 0.584 nan 8.290 nan 0.000 0.554 111 D N 1.187 121.635 120.400 0.081 0.000 2.363 111 D HA 0.101 4.743 4.640 0.004 0.000 0.220 111 D C 0.827 177.261 176.300 0.222 0.000 0.994 111 D CA 0.923 54.998 54.000 0.125 0.000 0.890 111 D CB 0.049 40.896 40.800 0.078 0.000 0.906 111 D HN 0.401 nan 8.370 nan 0.000 0.530 112 K N 0.405 120.908 120.400 0.172 0.000 2.106 112 K HA 0.492 4.814 4.320 0.004 0.000 0.246 112 K C -0.395 176.262 176.600 0.095 0.000 0.987 112 K CA -0.906 55.491 56.287 0.183 0.000 0.904 112 K CB 2.156 34.718 32.500 0.103 0.000 1.071 112 K HN 0.075 nan 8.250 nan 0.000 0.453 113 L N 1.716 122.950 121.223 0.019 0.000 2.377 113 L HA 0.288 4.631 4.340 0.004 0.000 0.270 113 L C -1.176 175.661 176.870 -0.056 0.000 0.991 113 L CA -0.888 53.818 54.840 -0.224 0.000 0.851 113 L CB 1.432 43.018 42.059 -0.789 0.000 1.218 113 L HN 0.184 nan 8.230 nan 0.000 0.420 114 V N 5.362 125.254 119.914 -0.036 0.000 2.465 114 V HA 0.304 4.426 4.120 0.004 0.000 0.279 114 V C 0.038 176.116 176.094 -0.026 0.000 1.045 114 V CA -0.457 61.842 62.300 -0.002 0.000 0.938 114 V CB 1.596 33.418 31.823 -0.002 0.000 0.986 114 V HN 0.438 nan 8.190 nan 0.000 0.467 115 V N 5.351 125.260 119.914 -0.009 0.000 2.350 115 V HA 0.421 4.543 4.120 0.004 0.000 0.285 115 V C 0.100 176.156 176.094 -0.063 0.000 1.014 115 V CA -0.498 61.772 62.300 -0.050 0.000 0.831 115 V CB 1.251 33.050 31.823 -0.040 0.000 1.000 115 V HN 0.952 nan 8.190 nan 0.000 0.433 119 M N 5.660 125.446 119.600 0.310 0.000 2.073 119 M HA 0.675 5.157 4.480 0.004 0.000 0.261 119 M C -0.113 176.270 176.300 0.139 0.000 0.928 119 M CA 0.125 55.582 55.300 0.263 0.000 1.006 119 M CB 0.617 33.391 32.600 0.290 0.000 1.893 119 M HN 0.708 nan 8.290 nan 0.000 0.440 120 K N 1.755 122.202 120.400 0.077 0.000 5.342 120 K HA -0.219 4.104 4.320 0.004 0.000 0.263 120 K C 0.839 177.467 176.600 0.047 0.000 0.748 120 K CA 2.404 58.714 56.287 0.040 0.000 0.857 120 K CB -1.795 30.718 32.500 0.022 0.000 0.775 120 K HN 0.860 nan 8.250 nan 0.000 0.820 121 G N 0.997 109.827 108.800 0.050 0.000 2.651 121 G HA2 0.237 4.199 3.960 0.004 0.000 0.207 121 G HA3 0.237 4.199 3.960 0.004 0.000 0.207 121 G C 0.639 175.578 174.900 0.064 0.000 1.131 121 G CA 0.660 45.788 45.100 0.046 0.000 0.816 121 G HN 0.492 nan 8.290 nan 0.000 0.534 122 V N -0.397 119.573 119.914 0.093 0.000 2.963 122 V HA 0.634 4.756 4.120 0.004 0.000 0.306 122 V C -0.416 175.763 176.094 0.142 0.000 1.077 122 V CA -0.177 62.196 62.300 0.122 0.000 1.124 122 V CB 1.074 32.993 31.823 0.160 0.000 0.987 122 V HN 0.006 nan 8.190 nan 0.000 0.487 123 T N 3.486 118.096 114.554 0.094 0.000 3.143 123 T HA 0.351 4.704 4.350 0.004 0.000 0.312 123 T C -0.396 174.291 174.700 -0.021 0.000 0.986 123 T CA -0.201 61.906 62.100 0.011 0.000 1.024 123 T CB 1.236 70.102 68.868 -0.003 0.000 1.030 123 T HN 1.074 nan 8.240 nan 0.000 0.448 124 S N 2.377 117.988 115.700 -0.148 0.000 2.562 124 S HA 0.648 5.120 4.470 0.004 0.000 0.275 124 S C -0.229 174.312 174.600 -0.097 0.000 1.281 124 S CA -0.265 57.896 58.200 -0.065 0.000 1.045 124 S CB 0.386 63.569 63.200 -0.029 0.000 0.962 124 S HN 0.664 nan 8.310 nan 0.000 0.503 125 T N 5.648 120.177 114.554 -0.041 0.000 2.840 125 T HA 0.527 4.880 4.350 0.004 0.000 0.287 125 T C -0.910 173.754 174.700 -0.060 0.000 0.991 125 T CA -0.728 61.342 62.100 -0.050 0.000 0.964 125 T CB 0.872 69.724 68.868 -0.027 0.000 0.954 125 T HN 0.646 nan 8.240 nan 0.000 0.438 126 R N 1.544 122.007 120.500 -0.062 0.000 2.538 126 R HA 0.709 5.052 4.340 0.004 0.000 0.292 126 R C -0.751 175.559 176.300 0.016 0.000 1.008 126 R CA -1.039 55.013 56.100 -0.080 0.000 0.896 126 R CB 2.130 32.349 30.300 -0.136 0.000 1.187 126 R HN 0.540 nan 8.270 nan 0.000 0.440 127 V N 0.115 120.003 119.914 -0.043 0.000 2.667 127 V HA 0.680 4.803 4.120 0.004 0.000 0.308 127 V C -1.133 174.960 176.094 -0.002 0.000 1.048 127 V CA -0.575 61.755 62.300 0.051 0.000 0.928 127 V CB 1.260 33.097 31.823 0.023 0.000 1.004 127 V HN 0.624 nan 8.190 nan 0.000 0.444 128 Y N 1.721 122.039 120.300 0.029 0.000 2.633 128 Y HA 0.786 5.339 4.550 0.004 0.000 0.339 128 Y C 0.165 176.233 175.900 0.280 0.000 1.045 128 Y CA -0.735 57.447 58.100 0.136 0.000 1.098 128 Y CB 2.043 40.595 38.460 0.153 0.000 1.296 128 Y HN 0.945 nan 8.280 nan 0.000 0.494 129 E N -0.275 120.243 120.200 0.529 0.000 2.413 129 E HA 0.546 4.898 4.350 0.004 0.000 0.277 129 E C -1.462 175.290 176.600 0.254 0.000 0.958 129 E CA -1.335 55.330 56.400 0.442 0.000 0.779 129 E CB 1.532 31.350 29.700 0.197 0.000 1.278 129 E HN 0.484 nan 8.360 nan 0.000 0.456 130 R N 0.904 121.344 120.500 -0.100 0.000 2.583 130 R HA 0.231 4.574 4.340 0.004 0.000 0.274 130 R C 0.307 176.494 176.300 -0.188 0.000 0.998 130 R CA 0.560 56.398 56.100 -0.436 0.000 1.081 130 R CB 0.297 30.320 30.300 -0.461 0.000 0.940 130 R HN 0.625 nan 8.270 nan 0.000 0.413 131 A N 0.000 122.702 122.820 -0.196 0.000 2.254 131 A HA 0.000 4.323 4.320 0.004 0.000 0.244 131 A CA 0.000 51.984 52.037 -0.088 0.000 0.836 131 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486