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 1ggl_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPNLTGYYRF VSQKNMEDYL QALNISLAVR KIALLLKPDK EIEHQGNHMT DATA SEQUENCE VRTLSTFRNY TVQFDVGVEF EEDLRSVDGR KCQTIVTWEE EHLVCVQKGE DATA SEQUENCE VPNRGWRHWL EGEMLYLELT ARDAVCEQVF RKVH 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.329 177.300 0.048 0.000 1.155 1 P CA 0.000 63.177 63.100 0.128 0.000 0.800 1 P CB 0.000 31.808 31.700 0.179 0.000 0.726 2 P HA -0.025 nan 4.420 nan 0.000 0.203 2 P C -0.172 177.119 177.300 -0.015 0.000 1.202 2 P CA 0.815 63.923 63.100 0.013 0.000 0.917 2 P CB 0.512 32.228 31.700 0.027 0.000 0.750 3 N N -0.435 118.276 118.700 0.019 0.000 2.483 3 N HA 0.157 4.895 4.740 -0.004 0.000 0.267 3 N C 0.429 175.938 175.510 -0.002 0.000 0.998 3 N CA -0.533 52.567 53.050 0.085 0.000 0.918 3 N CB 0.865 39.417 38.487 0.109 0.000 1.215 3 N HN -0.235 nan 8.380 nan 0.000 0.500 4 L N 2.532 123.639 121.223 -0.194 0.000 2.661 4 L HA -0.069 4.269 4.340 -0.004 0.000 0.236 4 L C 0.951 177.819 176.870 -0.004 0.000 1.176 4 L CA 0.890 55.639 54.840 -0.151 0.000 0.836 4 L CB -2.366 39.483 42.059 -0.349 0.000 0.960 4 L HN 0.610 nan 8.230 nan 0.000 0.455 5 T N -1.514 113.049 114.554 0.016 0.000 2.946 5 T HA 0.502 4.850 4.350 -0.004 0.000 0.311 5 T C 0.692 175.345 174.700 -0.078 0.000 1.063 5 T CA 0.059 62.165 62.100 0.010 0.000 1.139 5 T CB 1.460 70.335 68.868 0.013 0.000 0.994 5 T HN 0.484 nan 8.240 nan 0.000 0.547 6 G N 0.555 109.238 108.800 -0.195 0.000 2.357 6 G HA2 0.292 4.250 3.960 -0.004 0.000 0.289 6 G HA3 0.292 4.250 3.960 -0.004 0.000 0.289 6 G C -2.190 172.410 174.900 -0.500 0.000 1.302 6 G CA -1.087 43.693 45.100 -0.533 0.000 0.936 6 G HN 0.860 nan 8.290 nan 0.000 0.513 7 Y N 0.057 119.896 120.300 -0.769 0.000 2.409 7 Y HA 0.769 5.316 4.550 -0.003 0.000 0.343 7 Y C -1.093 174.447 175.900 -0.599 0.000 0.973 7 Y CA -1.076 56.820 58.100 -0.341 0.000 1.064 7 Y CB 1.830 40.392 38.460 0.170 0.000 1.207 7 Y HN 0.566 nan 8.280 nan 0.000 0.452 8 Y N 4.517 124.606 120.300 -0.352 0.000 2.361 8 Y HA 0.516 5.064 4.550 -0.004 0.000 0.337 8 Y C -0.180 175.643 175.900 -0.128 0.000 0.965 8 Y CA -1.003 56.997 58.100 -0.167 0.000 1.091 8 Y CB 1.616 39.956 38.460 -0.200 0.000 1.182 8 Y HN 0.485 nan 8.280 nan 0.000 0.450 9 R N 2.882 123.501 120.500 0.198 0.000 2.349 9 R HA 0.368 4.706 4.340 -0.004 0.000 0.299 9 R C -0.627 175.865 176.300 0.320 0.000 1.027 9 R CA -0.678 55.573 56.100 0.253 0.000 0.958 9 R CB 0.587 31.016 30.300 0.216 0.000 1.047 9 R HN 0.695 nan 8.270 nan 0.000 0.468 10 F N 4.046 124.122 119.950 0.211 0.000 2.646 10 F HA -0.064 4.461 4.527 -0.004 0.000 0.363 10 F C 0.275 176.000 175.800 -0.124 0.000 1.143 10 F CA 0.782 58.776 58.000 -0.010 0.000 1.356 10 F CB 0.733 39.733 39.000 -0.000 0.000 1.055 10 F HN 0.300 nan 8.300 nan 0.000 0.606 11 V N 1.839 121.030 119.914 -1.206 0.000 3.177 11 V HA 0.203 4.321 4.120 -0.004 0.000 0.220 11 V C -0.411 175.130 176.094 -0.921 0.000 1.395 11 V CA 0.923 62.763 62.300 -0.767 0.000 1.317 11 V CB 0.650 32.160 31.823 -0.522 0.000 1.148 11 V HN 0.967 nan 8.190 nan 0.000 0.499 12 S N 0.294 115.191 115.700 -1.339 0.000 2.622 12 S HA 0.625 5.093 4.470 -0.004 0.000 0.275 12 S C -1.324 172.940 174.600 -0.561 0.000 1.112 12 S CA -0.596 57.171 58.200 -0.722 0.000 0.837 12 S CB 1.944 64.925 63.200 -0.365 0.000 1.082 12 S HN 0.572 nan 8.310 nan 0.000 0.456 13 Q N 0.664 120.364 119.800 -0.167 0.000 2.707 13 Q HA 0.779 5.117 4.340 -0.004 0.000 0.307 13 Q C -1.914 174.068 176.000 -0.031 0.000 0.934 13 Q CA -1.173 54.578 55.803 -0.086 0.000 0.753 13 Q CB 1.764 30.533 28.738 0.052 0.000 1.478 13 Q HN 0.927 nan 8.270 nan 0.000 0.458 14 K N 0.451 120.837 120.400 -0.023 0.000 2.580 14 K HA 0.238 4.556 4.320 -0.004 0.000 0.258 14 K C -1.408 175.191 176.600 -0.001 0.000 0.936 14 K CA 0.049 56.331 56.287 -0.009 0.000 0.852 14 K CB 0.952 33.441 32.500 -0.018 0.000 1.329 14 K HN 0.994 nan 8.250 nan 0.000 0.430 15 N N 2.279 120.987 118.700 0.013 0.000 2.815 15 N HA -0.191 4.547 4.740 -0.004 0.000 0.249 15 N C 0.542 176.081 175.510 0.048 0.000 1.114 15 N CA 0.656 53.722 53.050 0.027 0.000 0.717 15 N CB -0.625 37.878 38.487 0.026 0.000 1.074 15 N HN 0.593 nan 8.380 nan 0.000 0.555 16 M N 0.970 120.597 119.600 0.045 0.000 2.117 16 M HA -0.059 4.419 4.480 -0.004 0.000 0.262 16 M C 1.997 178.359 176.300 0.102 0.000 1.065 16 M CA 1.992 57.338 55.300 0.076 0.000 1.114 16 M CB -0.442 32.190 32.600 0.052 0.000 1.361 16 M HN 0.278 nan 8.290 nan 0.000 0.408 17 E N 0.487 120.719 120.200 0.055 0.000 2.065 17 E HA -0.247 4.100 4.350 -0.004 0.000 0.201 17 E C 1.663 178.290 176.600 0.045 0.000 1.016 17 E CA 2.323 58.744 56.400 0.035 0.000 0.818 17 E CB -0.454 29.256 29.700 0.017 0.000 0.749 17 E HN 0.552 nan 8.360 nan 0.000 0.453 18 D N -1.177 119.259 120.400 0.060 0.000 2.123 18 D HA -0.181 4.457 4.640 -0.004 0.000 0.196 18 D C 1.812 178.166 176.300 0.090 0.000 0.992 18 D CA 1.260 55.296 54.000 0.061 0.000 0.833 18 D CB -0.412 40.425 40.800 0.063 0.000 0.954 18 D HN 0.321 nan 8.370 nan 0.000 0.455 19 Y N 1.180 121.478 120.300 -0.003 0.000 2.133 19 Y HA -0.174 4.374 4.550 -0.003 0.000 0.287 19 Y C 1.972 177.869 175.900 -0.005 0.000 1.134 19 Y CA 1.067 59.167 58.100 -0.000 0.000 1.133 19 Y CB -0.305 38.156 38.460 0.002 0.000 0.987 19 Y HN -0.131 nan 8.280 nan 0.000 0.502 20 L N 0.656 121.846 121.223 -0.055 0.000 2.362 20 L HA -0.144 4.194 4.340 -0.004 0.000 0.219 20 L C 2.129 178.921 176.870 -0.130 0.000 1.134 20 L CA 1.449 56.199 54.840 -0.150 0.000 0.807 20 L CB -1.355 40.688 42.059 -0.026 0.000 0.927 20 L HN 0.432 nan 8.230 nan 0.000 0.447 21 Q N -1.484 118.266 119.800 -0.083 0.000 2.354 21 Q HA 0.095 4.433 4.340 -0.004 0.000 0.203 21 Q C 2.073 178.026 176.000 -0.078 0.000 0.933 21 Q CA 0.784 56.549 55.803 -0.063 0.000 0.901 21 Q CB 0.190 28.910 28.738 -0.030 0.000 1.007 21 Q HN 0.484 nan 8.270 nan 0.000 0.495 22 A N -0.038 122.715 122.820 -0.112 0.000 2.169 22 A HA 0.053 4.371 4.320 -0.004 0.000 0.212 22 A C 1.478 178.974 177.584 -0.146 0.000 1.153 22 A CA 0.454 52.428 52.037 -0.106 0.000 0.756 22 A CB 0.088 19.037 19.000 -0.086 0.000 0.813 22 A HN 0.274 nan 8.150 nan 0.000 0.471 23 L N -0.590 120.508 121.223 -0.208 0.000 2.667 23 L HA 0.122 4.460 4.340 -0.004 0.000 0.232 23 L C -0.253 176.548 176.870 -0.115 0.000 1.138 23 L CA 0.011 54.737 54.840 -0.191 0.000 0.921 23 L CB -0.559 41.325 42.059 -0.292 0.000 1.180 23 L HN 0.601 nan 8.230 nan 0.000 0.487 24 N N 0.187 118.832 118.700 -0.092 0.000 2.740 24 N HA -0.206 4.532 4.740 -0.004 0.000 0.248 24 N C -0.217 175.265 175.510 -0.048 0.000 1.062 24 N CA 0.048 53.063 53.050 -0.057 0.000 0.704 24 N CB -1.649 36.813 38.487 -0.042 0.000 0.968 24 N HN 0.309 nan 8.380 nan 0.000 0.547 25 I N 1.005 121.541 120.570 -0.057 0.000 2.428 25 I HA 0.107 4.275 4.170 -0.004 0.000 0.289 25 I C 1.286 177.384 176.117 -0.031 0.000 1.019 25 I CA -0.656 60.621 61.300 -0.039 0.000 1.351 25 I CB 1.037 39.009 38.000 -0.047 0.000 1.412 25 I HN 0.277 nan 8.210 nan 0.000 0.513 26 S N 5.908 121.597 115.700 -0.018 0.000 2.553 26 S HA -0.036 4.432 4.470 -0.004 0.000 0.271 26 S C 1.084 175.669 174.600 -0.026 0.000 1.362 26 S CA -0.341 57.850 58.200 -0.016 0.000 1.010 26 S CB 0.718 63.916 63.200 -0.003 0.000 0.865 26 S HN 0.702 nan 8.310 nan 0.000 0.543 27 L N 1.242 122.452 121.223 -0.023 0.000 2.056 27 L HA -0.035 4.303 4.340 -0.004 0.000 0.207 27 L C 2.788 179.636 176.870 -0.037 0.000 1.078 27 L CA 1.693 56.517 54.840 -0.028 0.000 0.749 27 L CB -1.187 40.860 42.059 -0.020 0.000 0.901 27 L HN 0.991 nan 8.230 nan 0.000 0.433 28 A N -0.950 121.853 122.820 -0.028 0.000 2.024 28 A HA -0.155 4.163 4.320 -0.004 0.000 0.220 28 A C 2.059 179.605 177.584 -0.064 0.000 1.164 28 A CA 1.836 53.855 52.037 -0.030 0.000 0.643 28 A CB -0.503 18.493 19.000 -0.007 0.000 0.806 28 A HN 0.355 nan 8.150 nan 0.000 0.451 29 V N -0.140 119.730 119.914 -0.074 0.000 3.307 29 V HA -0.030 4.088 4.120 -0.004 0.000 0.253 29 V C 1.920 177.907 176.094 -0.178 0.000 1.149 29 V CA 1.319 63.528 62.300 -0.151 0.000 1.112 29 V CB -0.439 31.335 31.823 -0.080 0.000 0.777 29 V HN 0.792 nan 8.190 nan 0.000 0.464 30 R N -0.058 120.378 120.500 -0.106 0.000 2.721 30 R HA 0.260 4.598 4.340 -0.004 0.000 0.296 30 R C 0.868 177.120 176.300 -0.080 0.000 1.174 30 R CA 0.077 56.123 56.100 -0.091 0.000 1.129 30 R CB 0.042 30.308 30.300 -0.056 0.000 1.316 30 R HN 0.097 nan 8.270 nan 0.000 0.571 31 K N 0.227 120.567 120.400 -0.100 0.000 2.585 31 K HA 0.251 4.569 4.320 -0.004 0.000 0.210 31 K C 0.744 177.283 176.600 -0.102 0.000 1.294 31 K CA 0.015 56.255 56.287 -0.079 0.000 1.025 31 K CB 0.609 33.076 32.500 -0.055 0.000 1.076 31 K HN 0.224 nan 8.250 nan 0.000 0.613 32 I N 0.407 120.879 120.570 -0.163 0.000 2.499 32 I HA -0.059 4.109 4.170 -0.004 0.000 0.243 32 I C 2.273 178.271 176.117 -0.197 0.000 1.085 32 I CA 0.853 62.032 61.300 -0.201 0.000 1.422 32 I CB -0.157 37.617 38.000 -0.377 0.000 1.165 32 I HN -0.018 nan 8.210 nan 0.000 0.440 33 A N 1.239 123.916 122.820 -0.238 0.000 1.958 33 A HA -0.213 4.105 4.320 -0.004 0.000 0.221 33 A C 2.216 179.737 177.584 -0.104 0.000 1.178 33 A CA 1.623 53.559 52.037 -0.169 0.000 0.642 33 A CB -1.075 17.842 19.000 -0.139 0.000 0.816 33 A HN 0.441 nan 8.150 nan 0.000 0.453 34 L N -1.229 119.942 121.223 -0.086 0.000 2.456 34 L HA -0.040 4.297 4.340 -0.004 0.000 0.224 34 L C 1.645 178.472 176.870 -0.072 0.000 1.148 34 L CA 0.496 55.300 54.840 -0.059 0.000 0.825 34 L CB -0.271 41.763 42.059 -0.041 0.000 0.937 34 L HN 0.373 nan 8.230 nan 0.000 0.450 35 L N -1.015 120.153 121.223 -0.092 0.000 2.693 35 L HA 0.201 4.539 4.340 -0.004 0.000 0.235 35 L C 0.707 177.498 176.870 -0.132 0.000 1.127 35 L CA -0.246 54.538 54.840 -0.093 0.000 0.914 35 L CB 0.339 42.356 42.059 -0.070 0.000 1.193 35 L HN 0.122 nan 8.230 nan 0.000 0.502 36 L N 0.436 121.565 121.223 -0.157 0.000 2.466 36 L HA 0.195 4.533 4.340 -0.004 0.000 0.257 36 L C 0.313 176.941 176.870 -0.404 0.000 1.189 36 L CA 0.045 54.772 54.840 -0.188 0.000 0.813 36 L CB 0.663 42.650 42.059 -0.120 0.000 1.118 36 L HN 0.083 nan 8.230 nan 0.000 0.471 37 K N 2.291 122.424 120.400 -0.446 0.000 3.029 37 K HA 0.275 4.593 4.320 -0.004 0.000 0.169 37 K C -2.450 173.928 176.600 -0.370 0.000 1.090 37 K CA -1.318 54.432 56.287 -0.895 0.000 0.883 37 K CB 1.018 33.150 32.500 -0.614 0.000 1.080 37 K HN 0.321 nan 8.250 nan 0.000 0.613 38 P HA 0.080 nan 4.420 nan 0.000 0.269 38 P C -0.743 176.803 177.300 0.410 0.000 1.215 38 P CA 0.115 63.304 63.100 0.149 0.000 0.780 38 P CB 0.978 32.780 31.700 0.170 0.000 0.898 39 D N 1.117 121.642 120.400 0.209 0.000 2.423 39 D HA 0.404 5.042 4.640 -0.004 0.000 0.235 39 D C -0.105 176.039 176.300 -0.261 0.000 1.011 39 D CA -0.363 53.673 54.000 0.060 0.000 0.963 39 D CB 1.362 42.127 40.800 -0.059 0.000 1.349 39 D HN 0.151 nan 8.370 nan 0.000 0.508 40 K N 1.007 121.096 120.400 -0.518 0.000 2.221 40 K HA 0.425 4.743 4.320 -0.004 0.000 0.258 40 K C -0.612 175.779 176.600 -0.349 0.000 0.944 40 K CA -0.525 55.473 56.287 -0.481 0.000 0.823 40 K CB 2.375 34.441 32.500 -0.724 0.000 1.113 40 K HN 0.410 nan 8.250 nan 0.000 0.431 41 E N 3.281 123.379 120.200 -0.169 0.000 2.234 41 E HA 0.465 4.813 4.350 -0.004 0.000 0.266 41 E C -1.068 175.549 176.600 0.029 0.000 0.877 41 E CA -0.583 55.815 56.400 -0.005 0.000 0.758 41 E CB 1.447 31.252 29.700 0.176 0.000 1.170 41 E HN 0.463 nan 8.360 nan 0.000 0.415 42 I N 2.781 123.389 120.570 0.062 0.000 2.582 42 I HA 0.276 4.444 4.170 -0.004 0.000 0.292 42 I C -0.610 175.526 176.117 0.032 0.000 1.066 42 I CA -0.777 60.542 61.300 0.033 0.000 1.053 42 I CB 2.106 40.123 38.000 0.029 0.000 1.241 42 I HN 0.305 nan 8.210 nan 0.000 0.421 43 E N 4.307 124.525 120.200 0.029 0.000 2.171 43 E HA 0.380 4.728 4.350 -0.004 0.000 0.271 43 E C -1.510 175.153 176.600 0.105 0.000 0.916 43 E CA -0.699 55.731 56.400 0.051 0.000 0.774 43 E CB 1.742 31.464 29.700 0.036 0.000 1.128 43 E HN 0.416 nan 8.360 nan 0.000 0.403 44 H N 2.351 121.408 119.070 -0.022 0.000 3.036 44 H HA 0.267 4.821 4.556 -0.003 0.000 0.295 44 H C -1.072 174.250 175.328 -0.011 0.000 1.124 44 H CA -0.182 55.853 56.048 -0.022 0.000 1.507 44 H CB 0.500 30.249 29.762 -0.021 0.000 1.591 44 H HN 0.230 nan 8.280 nan 0.000 0.510 45 Q N 3.666 123.368 119.800 -0.163 0.000 2.706 45 Q HA 0.308 4.646 4.340 -0.004 0.000 0.250 45 Q C 0.180 176.052 176.000 -0.214 0.000 1.120 45 Q CA -0.182 55.522 55.803 -0.164 0.000 0.972 45 Q CB 1.077 29.769 28.738 -0.077 0.000 1.173 45 Q HN 1.022 nan 8.270 nan 0.000 0.522 46 G N 3.489 112.088 108.800 -0.335 0.000 2.325 46 G HA2 -0.328 3.630 3.960 -0.004 0.000 0.274 46 G HA3 -0.328 3.630 3.960 -0.004 0.000 0.274 46 G C 0.424 175.225 174.900 -0.165 0.000 0.921 46 G CA 0.897 45.853 45.100 -0.241 0.000 1.340 46 G HN 0.877 nan 8.290 nan 0.000 0.447 47 N N -0.825 117.757 118.700 -0.197 0.000 2.964 47 N HA -0.215 4.523 4.740 -0.004 0.000 0.173 47 N C -0.312 175.215 175.510 0.028 0.000 1.166 47 N CA 1.359 54.388 53.050 -0.036 0.000 1.046 47 N CB -1.375 37.115 38.487 0.005 0.000 0.981 47 N HN 1.163 nan 8.380 nan 0.000 0.559 48 H N 1.700 120.684 119.070 -0.143 0.000 2.529 48 H HA 0.660 5.214 4.556 -0.003 0.000 0.348 48 H C -0.567 174.648 175.328 -0.188 0.000 1.079 48 H CA -0.110 55.862 56.048 -0.127 0.000 1.198 48 H CB 1.049 30.740 29.762 -0.119 0.000 1.521 48 H HN 0.237 nan 8.280 nan 0.000 0.514 49 M N 2.655 121.863 119.600 -0.653 0.000 2.644 49 M HA 0.306 4.784 4.480 -0.004 0.000 0.304 49 M C -0.683 175.200 176.300 -0.696 0.000 1.215 49 M CA -0.903 54.091 55.300 -0.511 0.000 0.871 49 M CB 2.635 34.939 32.600 -0.493 0.000 1.740 49 M HN 0.426 nan 8.290 nan 0.000 0.464 50 T N 1.705 116.070 114.554 -0.315 0.000 2.930 50 T HA 0.498 4.845 4.350 -0.004 0.000 0.313 50 T C -0.857 173.771 174.700 -0.120 0.000 1.019 50 T CA -0.519 61.456 62.100 -0.208 0.000 1.004 50 T CB 1.042 69.874 68.868 -0.060 0.000 0.987 50 T HN 0.388 nan 8.240 nan 0.000 0.456 51 V N 5.163 125.022 119.914 -0.091 0.000 2.347 51 V HA 0.509 4.627 4.120 -0.004 0.000 0.280 51 V C 0.217 176.330 176.094 0.031 0.000 1.021 51 V CA -0.872 61.424 62.300 -0.007 0.000 0.847 51 V CB 1.104 32.971 31.823 0.075 0.000 0.990 51 V HN 0.672 nan 8.190 nan 0.000 0.444 52 R N 2.753 123.260 120.500 0.011 0.000 2.514 52 R HA 0.634 4.972 4.340 -0.004 0.000 0.301 52 R C -0.729 175.582 176.300 0.018 0.000 0.962 52 R CA -0.579 55.541 56.100 0.034 0.000 0.882 52 R CB 1.980 32.303 30.300 0.038 0.000 1.143 52 R HN 0.586 nan 8.270 nan 0.000 0.452 53 T N 4.536 119.138 114.554 0.080 0.000 2.788 53 T HA 0.384 4.732 4.350 -0.004 0.000 0.296 53 T C 0.009 174.760 174.700 0.085 0.000 1.009 53 T CA -0.591 61.541 62.100 0.053 0.000 0.949 53 T CB 0.482 69.405 68.868 0.091 0.000 0.946 53 T HN 0.239 nan 8.240 nan 0.000 0.453 54 L N 3.299 124.557 121.223 0.059 0.000 2.317 54 L HA 0.820 5.158 4.340 -0.004 0.000 0.281 54 L C 0.521 177.451 176.870 0.101 0.000 1.024 54 L CA -0.619 54.276 54.840 0.092 0.000 0.810 54 L CB 1.434 43.566 42.059 0.121 0.000 1.240 54 L HN 0.745 nan 8.230 nan 0.000 0.427 55 S N -1.001 114.762 115.700 0.104 0.000 2.727 55 S HA 0.335 4.803 4.470 -0.004 0.000 0.278 55 S C 0.334 174.992 174.600 0.098 0.000 1.186 55 S CA 0.020 58.279 58.200 0.098 0.000 0.836 55 S CB 1.471 64.739 63.200 0.113 0.000 1.186 55 S HN 0.645 nan 8.310 nan 0.000 0.499 56 T N -1.590 113.023 114.554 0.098 0.000 3.100 56 T HA 0.195 4.543 4.350 -0.004 0.000 0.253 56 T C 1.043 175.833 174.700 0.149 0.000 1.118 56 T CA 0.372 62.529 62.100 0.095 0.000 1.058 56 T CB -0.548 68.360 68.868 0.067 0.000 0.953 56 T HN 0.513 nan 8.240 nan 0.000 0.515 57 F N 2.332 122.291 119.950 0.014 0.000 2.208 57 F HA 0.482 5.009 4.527 0.000 0.000 0.282 57 F C 0.609 176.426 175.800 0.029 0.000 1.071 57 F CA -0.169 57.841 58.000 0.018 0.000 1.228 57 F CB 0.450 39.459 39.000 0.016 0.000 1.088 57 F HN -0.036 nan 8.300 nan 0.000 0.512 58 R N 0.063 120.542 120.500 -0.036 0.000 2.690 58 R HA 0.291 4.629 4.340 -0.004 0.000 0.269 58 R C -1.623 174.717 176.300 0.067 0.000 1.037 58 R CA -0.920 55.108 56.100 -0.120 0.000 0.877 58 R CB 1.091 31.217 30.300 -0.290 0.000 1.255 58 R HN 0.046 nan 8.270 nan 0.000 0.467 59 N N 0.892 119.625 118.700 0.054 0.000 2.430 59 N HA 0.317 5.055 4.740 -0.004 0.000 0.298 59 N C -1.423 174.174 175.510 0.144 0.000 1.130 59 N CA -0.416 52.694 53.050 0.101 0.000 0.894 59 N CB 1.987 40.512 38.487 0.063 0.000 1.209 59 N HN 0.457 nan 8.380 nan 0.000 0.503 60 Y N -0.052 120.275 120.300 0.046 0.000 2.391 60 Y HA 0.396 4.944 4.550 -0.003 0.000 0.341 60 Y C -0.966 174.964 175.900 0.050 0.000 0.965 60 Y CA -0.290 57.842 58.100 0.054 0.000 1.067 60 Y CB 1.651 40.154 38.460 0.070 0.000 1.199 60 Y HN 0.364 nan 8.280 nan 0.000 0.450 61 T N 5.772 119.978 114.554 -0.578 0.000 2.893 61 T HA 0.621 4.969 4.350 -0.004 0.000 0.291 61 T C -1.726 172.748 174.700 -0.378 0.000 1.028 61 T CA -0.691 61.227 62.100 -0.305 0.000 0.995 61 T CB 1.631 70.400 68.868 -0.166 0.000 1.051 61 T HN 0.535 nan 8.240 nan 0.000 0.470 62 V N 2.604 122.496 119.914 -0.037 0.000 2.851 62 V HA 0.579 4.697 4.120 -0.004 0.000 0.307 62 V C -1.886 174.242 176.094 0.057 0.000 1.129 62 V CA -0.572 61.803 62.300 0.126 0.000 0.932 62 V CB 2.274 34.383 31.823 0.476 0.000 1.024 62 V HN 0.930 nan 8.190 nan 0.000 0.426 63 Q N 5.449 125.231 119.800 -0.030 0.000 2.337 63 Q HA 0.830 5.168 4.340 -0.004 0.000 0.266 63 Q C -1.334 174.416 176.000 -0.416 0.000 1.023 63 Q CA -0.414 55.240 55.803 -0.249 0.000 0.829 63 Q CB 2.553 31.221 28.738 -0.117 0.000 1.306 63 Q HN 0.763 nan 8.270 nan 0.000 0.449 64 F N -2.103 117.485 119.950 -0.603 0.000 2.773 64 F HA 0.578 5.102 4.527 -0.004 0.000 0.314 64 F C -1.702 173.759 175.800 -0.565 0.000 1.160 64 F CA -1.396 56.184 58.000 -0.700 0.000 0.920 64 F CB 1.210 39.790 39.000 -0.700 0.000 1.323 64 F HN 0.210 nan 8.300 nan 0.000 0.457 65 D N 1.740 122.178 120.400 0.065 0.000 2.308 65 D HA 0.469 5.107 4.640 -0.004 0.000 0.242 65 D C -0.551 175.918 176.300 0.281 0.000 1.059 65 D CA -0.322 53.758 54.000 0.133 0.000 0.830 65 D CB 2.086 42.964 40.800 0.130 0.000 1.161 65 D HN 0.765 nan 8.370 nan 0.000 0.494 66 V N 0.705 120.808 119.914 0.316 0.000 2.655 66 V HA 0.572 4.690 4.120 -0.004 0.000 0.300 66 V C 1.324 177.512 176.094 0.156 0.000 1.044 66 V CA 0.374 62.829 62.300 0.259 0.000 1.095 66 V CB 0.633 32.634 31.823 0.296 0.000 0.952 66 V HN 0.841 nan 8.190 nan 0.000 0.485 67 G N 2.694 111.560 108.800 0.110 0.000 2.176 67 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.253 67 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.253 67 G C -0.038 174.913 174.900 0.084 0.000 0.979 67 G CA -0.058 45.092 45.100 0.083 0.000 0.641 67 G HN 1.597 nan 8.290 nan 0.000 0.530 68 V N 1.161 121.145 119.914 0.117 0.000 2.409 68 V HA 0.442 4.560 4.120 -0.004 0.000 0.290 68 V C 0.436 176.644 176.094 0.190 0.000 1.017 68 V CA -0.899 61.477 62.300 0.127 0.000 0.841 68 V CB 1.736 33.634 31.823 0.126 0.000 1.003 68 V HN 0.429 nan 8.190 nan 0.000 0.426 69 E N 4.627 124.911 120.200 0.139 0.000 2.452 69 E HA 0.255 4.603 4.350 -0.004 0.000 0.261 69 E C -1.117 175.620 176.600 0.229 0.000 0.987 69 E CA 0.024 56.500 56.400 0.126 0.000 0.926 69 E CB 0.553 30.273 29.700 0.034 0.000 0.934 69 E HN 0.579 nan 8.360 nan 0.000 0.452 70 F N 1.092 121.058 119.950 0.027 0.000 2.626 70 F HA 0.452 4.976 4.527 -0.003 0.000 0.311 70 F C -0.841 174.990 175.800 0.051 0.000 1.088 70 F CA -1.230 56.802 58.000 0.052 0.000 0.949 70 F CB 1.111 40.164 39.000 0.088 0.000 1.322 70 F HN 0.222 nan 8.300 nan 0.000 0.461 71 E N 2.089 122.344 120.200 0.092 0.000 2.194 71 E HA 0.113 4.461 4.350 -0.004 0.000 0.284 71 E C -1.124 175.519 176.600 0.072 0.000 1.035 71 E CA -0.262 56.124 56.400 -0.022 0.000 0.836 71 E CB 1.192 30.922 29.700 0.050 0.000 1.070 71 E HN 0.807 nan 8.360 nan 0.000 0.401 72 E N 3.609 123.745 120.200 -0.107 0.000 2.175 72 E HA 0.060 4.408 4.350 -0.004 0.000 0.278 72 E C -1.066 175.624 176.600 0.151 0.000 0.969 72 E CA -0.668 55.799 56.400 0.111 0.000 0.796 72 E CB 0.950 30.628 29.700 -0.036 0.000 1.104 72 E HN 0.246 nan 8.360 nan 0.000 0.395 73 D N 5.019 125.550 120.400 0.218 0.000 2.479 73 D HA 0.125 4.763 4.640 -0.004 0.000 0.218 73 D C -0.192 176.252 176.300 0.239 0.000 1.131 73 D CA -0.212 53.893 54.000 0.175 0.000 0.916 73 D CB 0.343 41.223 40.800 0.134 0.000 1.022 73 D HN 0.471 nan 8.370 nan 0.000 0.515 74 L N 3.588 124.942 121.223 0.219 0.000 2.783 74 L HA 0.286 4.624 4.340 -0.004 0.000 0.236 74 L C 1.958 178.938 176.870 0.183 0.000 1.225 74 L CA -0.169 54.825 54.840 0.256 0.000 1.026 74 L CB 0.037 42.188 42.059 0.154 0.000 1.314 74 L HN 0.196 nan 8.230 nan 0.000 0.489 75 R N -1.133 119.460 120.500 0.154 0.000 2.280 75 R HA -0.040 4.297 4.340 -0.004 0.000 0.207 75 R C 2.199 178.575 176.300 0.126 0.000 1.043 75 R CA 0.680 56.847 56.100 0.111 0.000 1.006 75 R CB -0.031 30.318 30.300 0.082 0.000 0.885 75 R HN 0.180 nan 8.270 nan 0.000 0.467 76 S N -0.232 115.580 115.700 0.186 0.000 2.496 76 S HA 0.031 4.498 4.470 -0.004 0.000 0.224 76 S C 1.544 176.270 174.600 0.210 0.000 0.996 76 S CA 0.214 58.529 58.200 0.193 0.000 0.927 76 S CB 0.308 63.648 63.200 0.233 0.000 0.774 76 S HN 0.069 nan 8.310 nan 0.000 0.524 77 V N 1.666 121.691 119.914 0.186 0.000 2.635 77 V HA 0.142 4.259 4.120 -0.004 0.000 0.233 77 V C 1.771 177.906 176.094 0.069 0.000 1.097 77 V CA 1.251 63.612 62.300 0.102 0.000 1.134 77 V CB -0.197 31.621 31.823 -0.008 0.000 0.841 77 V HN 0.657 nan 8.190 nan 0.000 0.496 78 D N -1.175 119.252 120.400 0.047 0.000 2.500 78 D HA 0.218 4.856 4.640 -0.004 0.000 0.217 78 D C 1.420 177.737 176.300 0.029 0.000 1.159 78 D CA 1.022 55.034 54.000 0.020 0.000 0.828 78 D CB 1.180 41.966 40.800 -0.023 0.000 1.039 78 D HN 0.630 nan 8.370 nan 0.000 0.512 79 G N 0.927 109.757 108.800 0.050 0.000 2.176 79 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.232 79 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.232 79 G C 0.444 175.368 174.900 0.041 0.000 0.986 79 G CA 0.044 45.172 45.100 0.046 0.000 0.643 79 G HN 0.434 nan 8.290 nan 0.000 0.522 80 R N -0.378 120.145 120.500 0.038 0.000 2.603 80 R HA 0.836 5.174 4.340 -0.004 0.000 0.231 80 R C -0.168 176.159 176.300 0.044 0.000 1.263 80 R CA -0.482 55.637 56.100 0.030 0.000 1.102 80 R CB 0.714 31.022 30.300 0.012 0.000 1.527 80 R HN 0.113 nan 8.270 nan 0.000 0.554 81 K N -0.367 120.050 120.400 0.029 0.000 2.523 81 K HA 0.435 4.753 4.320 -0.004 0.000 0.257 81 K C -1.650 174.948 176.600 -0.003 0.000 0.932 81 K CA -0.502 55.802 56.287 0.029 0.000 0.812 81 K CB 1.966 34.484 32.500 0.031 0.000 1.326 81 K HN 0.528 nan 8.250 nan 0.000 0.433 82 C N 0.983 120.266 119.300 -0.029 0.000 3.044 82 C HA 0.432 4.890 4.460 -0.004 0.000 0.315 82 C C -1.075 173.824 174.990 -0.152 0.000 1.320 82 C CA -0.933 58.037 59.018 -0.080 0.000 1.582 82 C CB 2.023 29.711 27.740 -0.085 0.000 2.039 82 C HN 0.762 nan 8.230 nan 0.000 0.466 83 Q N 1.034 120.733 119.800 -0.169 0.000 2.560 83 Q HA 0.318 4.656 4.340 -0.004 0.000 0.238 83 Q C -0.598 175.223 176.000 -0.298 0.000 1.079 83 Q CA 0.095 55.772 55.803 -0.210 0.000 0.866 83 Q CB 0.847 29.515 28.738 -0.117 0.000 1.153 83 Q HN 0.673 nan 8.270 nan 0.000 0.530 84 T N 1.851 116.072 114.554 -0.556 0.000 2.897 84 T HA 0.433 4.781 4.350 -0.004 0.000 0.294 84 T C -0.437 174.035 174.700 -0.380 0.000 1.004 84 T CA -0.151 61.612 62.100 -0.562 0.000 1.106 84 T CB 0.631 69.032 68.868 -0.778 0.000 0.949 84 T HN 0.347 nan 8.240 nan 0.000 0.520 85 I N 3.401 123.835 120.570 -0.227 0.000 2.512 85 I HA 0.500 4.668 4.170 -0.004 0.000 0.287 85 I C -1.300 174.703 176.117 -0.190 0.000 1.069 85 I CA -0.634 60.595 61.300 -0.117 0.000 1.056 85 I CB 1.479 39.420 38.000 -0.098 0.000 1.229 85 I HN 0.393 nan 8.210 nan 0.000 0.429 86 V N 6.422 126.234 119.914 -0.170 0.000 2.495 86 V HA 0.796 4.914 4.120 -0.004 0.000 0.298 86 V C 0.078 176.127 176.094 -0.075 0.000 1.031 86 V CA -0.260 61.893 62.300 -0.244 0.000 0.871 86 V CB 1.784 33.323 31.823 -0.474 0.000 0.988 86 V HN 0.850 nan 8.190 nan 0.000 0.432 87 T N 0.036 114.550 114.554 -0.066 0.000 2.887 87 T HA 0.568 4.916 4.350 -0.004 0.000 0.292 87 T C -1.291 173.468 174.700 0.097 0.000 1.087 87 T CA -0.651 61.468 62.100 0.031 0.000 1.009 87 T CB 2.470 71.323 68.868 -0.024 0.000 1.203 87 T HN 0.732 nan 8.240 nan 0.000 0.518 88 W N 3.113 124.401 121.300 -0.019 0.000 2.393 88 W HA 0.487 5.144 4.660 -0.003 0.000 0.315 88 W C -1.020 175.485 176.519 -0.024 0.000 1.009 88 W CA -0.607 56.732 57.345 -0.009 0.000 1.313 88 W CB 0.827 30.322 29.460 0.058 0.000 1.269 88 W HN 1.098 nan 8.180 nan 0.000 0.420 89 E N 2.479 122.369 120.200 -0.516 0.000 2.408 89 E HA 0.335 4.683 4.350 -0.004 0.000 0.275 89 E C -0.235 176.142 176.600 -0.372 0.000 0.935 89 E CA -0.792 55.413 56.400 -0.325 0.000 0.775 89 E CB 1.770 31.368 29.700 -0.170 0.000 1.277 89 E HN 0.271 nan 8.360 nan 0.000 0.455 90 E N 0.104 120.215 120.200 -0.148 0.000 3.253 90 E HA -0.258 4.090 4.350 -0.004 0.000 0.284 90 E C -0.849 175.701 176.600 -0.083 0.000 0.958 90 E CA 1.391 57.752 56.400 -0.064 0.000 0.917 90 E CB -1.065 28.646 29.700 0.019 0.000 1.466 90 E HN 0.715 nan 8.360 nan 0.000 0.455 91 E N -0.434 119.606 120.200 -0.267 0.000 2.267 91 E HA -0.190 4.157 4.350 -0.004 0.000 0.229 91 E C -0.751 175.550 176.600 -0.498 0.000 1.193 91 E CA 1.423 57.669 56.400 -0.256 0.000 0.695 91 E CB -1.242 28.508 29.700 0.083 0.000 1.219 91 E HN 0.645 nan 8.360 nan 0.000 0.391 92 H N -1.685 116.423 119.070 -1.602 0.000 2.938 92 H HA 0.333 4.886 4.556 -0.004 0.000 0.273 92 H C -1.517 173.329 175.328 -0.802 0.000 1.380 92 H CA -1.084 54.383 56.048 -0.969 0.000 1.314 92 H CB -0.231 29.382 29.762 -0.249 0.000 1.880 92 H HN 0.043 nan 8.280 nan 0.000 0.489 93 L N 2.068 123.180 121.223 -0.184 0.000 2.290 93 L HA 0.461 4.799 4.340 -0.004 0.000 0.284 93 L C -0.545 176.284 176.870 -0.068 0.000 1.078 93 L CA -0.265 54.614 54.840 0.064 0.000 0.815 93 L CB 0.851 43.213 42.059 0.506 0.000 1.162 93 L HN 0.491 nan 8.230 nan 0.000 0.435 94 V N 4.237 124.005 119.914 -0.243 0.000 2.487 94 V HA 0.453 4.571 4.120 -0.004 0.000 0.298 94 V C -0.507 175.296 176.094 -0.485 0.000 1.028 94 V CA -0.714 61.386 62.300 -0.335 0.000 0.860 94 V CB 1.560 33.190 31.823 -0.321 0.000 0.991 94 V HN 0.900 nan 8.190 nan 0.000 0.427 95 C N 6.302 125.132 119.300 -0.783 0.000 2.396 95 C HA 0.848 5.306 4.460 -0.004 0.000 0.321 95 C C -0.382 174.222 174.990 -0.642 0.000 1.233 95 C CA -0.380 58.090 59.018 -0.913 0.000 1.440 95 C CB 0.669 27.325 27.740 -1.806 0.000 2.110 95 C HN 1.035 nan 8.230 nan 0.000 0.473 96 V N 6.462 126.133 119.914 -0.405 0.000 2.409 96 V HA 0.565 4.682 4.120 -0.004 0.000 0.291 96 V C -0.520 175.436 176.094 -0.230 0.000 1.020 96 V CA -0.133 62.006 62.300 -0.268 0.000 0.848 96 V CB 1.580 33.294 31.823 -0.181 0.000 0.990 96 V HN 0.920 nan 8.190 nan 0.000 0.430 97 Q N 5.562 125.254 119.800 -0.180 0.000 2.571 97 Q HA 0.382 4.720 4.340 -0.004 0.000 0.222 97 Q C -0.480 175.458 176.000 -0.103 0.000 1.167 97 Q CA -0.300 55.418 55.803 -0.141 0.000 0.966 97 Q CB 0.884 29.578 28.738 -0.073 0.000 1.274 97 Q HN 0.728 nan 8.270 nan 0.000 0.552 98 K N 1.337 121.669 120.400 -0.113 0.000 2.401 98 K HA 0.478 4.796 4.320 -0.004 0.000 0.278 98 K C 0.391 176.951 176.600 -0.068 0.000 1.018 98 K CA 0.076 56.313 56.287 -0.082 0.000 0.981 98 K CB 0.700 33.151 32.500 -0.081 0.000 0.933 98 K HN 0.718 nan 8.250 nan 0.000 0.477 99 G N 1.035 109.806 108.800 -0.048 0.000 2.367 99 G HA2 -0.119 3.839 3.960 -0.004 0.000 0.272 99 G HA3 -0.119 3.839 3.960 -0.004 0.000 0.272 99 G C 0.165 175.048 174.900 -0.028 0.000 1.271 99 G CA -0.410 44.668 45.100 -0.037 0.000 0.893 99 G HN 0.614 nan 8.290 nan 0.000 0.485 100 E N -0.881 119.306 120.200 -0.023 0.000 2.118 100 E HA -0.053 4.295 4.350 -0.004 0.000 0.195 100 E C 0.632 177.220 176.600 -0.021 0.000 0.992 100 E CA 1.275 57.663 56.400 -0.020 0.000 0.804 100 E CB -0.065 29.625 29.700 -0.016 0.000 0.741 100 E HN 0.260 nan 8.360 nan 0.000 0.458 101 V N 3.596 123.495 119.914 -0.024 0.000 2.439 101 V HA 0.253 4.371 4.120 -0.004 0.000 0.282 101 V C -2.050 174.031 176.094 -0.022 0.000 1.039 101 V CA -1.496 60.789 62.300 -0.025 0.000 0.913 101 V CB 1.212 33.015 31.823 -0.034 0.000 0.983 101 V HN 0.227 nan 8.190 nan 0.000 0.460 102 P HA 0.283 nan 4.420 nan 0.000 0.282 102 P C -0.166 177.130 177.300 -0.007 0.000 1.249 102 P CA -0.367 62.724 63.100 -0.016 0.000 0.806 102 P CB 0.507 32.198 31.700 -0.014 0.000 0.984 103 N N -1.238 117.457 118.700 -0.009 0.000 2.776 103 N HA -0.158 4.580 4.740 -0.004 0.000 0.250 103 N C 0.119 175.640 175.510 0.019 0.000 1.112 103 N CA 0.153 53.204 53.050 0.001 0.000 0.733 103 N CB -0.755 37.740 38.487 0.014 0.000 1.097 103 N HN 0.474 nan 8.380 nan 0.000 0.558 104 R N 1.194 121.698 120.500 0.007 0.000 2.221 104 R HA 0.544 4.882 4.340 -0.004 0.000 0.327 104 R C 0.456 176.758 176.300 0.004 0.000 1.033 104 R CA 0.730 56.852 56.100 0.036 0.000 0.887 104 R CB 0.971 31.282 30.300 0.018 0.000 1.057 104 R HN 0.327 nan 8.270 nan 0.000 0.455 105 G N 3.640 112.468 108.800 0.047 0.000 2.335 105 G HA2 0.288 4.246 3.960 -0.004 0.000 0.291 105 G HA3 0.288 4.246 3.960 -0.004 0.000 0.291 105 G C -1.925 172.994 174.900 0.032 0.000 1.261 105 G CA -0.480 44.567 45.100 -0.089 0.000 0.871 105 G HN 0.605 nan 8.290 nan 0.000 0.491 106 W N -1.193 120.088 121.300 -0.033 0.000 2.937 106 W HA 0.799 5.457 4.660 -0.005 0.000 0.360 106 W C -1.472 175.021 176.519 -0.045 0.000 1.215 106 W CA -1.200 56.101 57.345 -0.074 0.000 1.183 106 W CB 1.043 30.415 29.460 -0.148 0.000 1.458 106 W HN 0.733 nan 8.180 nan 0.000 0.574 107 R N 1.254 121.982 120.500 0.380 0.000 2.533 107 R HA 0.374 4.712 4.340 -0.004 0.000 0.288 107 R C -1.147 175.346 176.300 0.322 0.000 1.039 107 R CA -0.862 55.474 56.100 0.393 0.000 0.909 107 R CB 2.352 32.942 30.300 0.482 0.000 1.195 107 R HN 0.351 nan 8.270 nan 0.000 0.438 108 H N 1.945 121.302 119.070 0.479 0.000 2.524 108 H HA 0.447 5.001 4.556 -0.003 0.000 0.353 108 H C -0.925 174.673 175.328 0.449 0.000 1.136 108 H CA -0.610 55.598 56.048 0.266 0.000 1.193 108 H CB 1.723 31.636 29.762 0.252 0.000 1.558 108 H HN 0.721 nan 8.280 nan 0.000 0.515 109 W N 2.914 124.429 121.300 0.359 0.000 3.153 109 W HA 0.543 5.201 4.660 -0.003 0.000 0.316 109 W C -2.523 174.149 176.519 0.256 0.000 1.255 109 W CA -0.838 56.660 57.345 0.255 0.000 1.192 109 W CB 0.346 29.888 29.460 0.136 0.000 1.400 109 W HN 0.277 nan 8.180 nan 0.000 0.568 110 L N 2.142 123.671 121.223 0.510 0.000 2.271 110 L HA 0.805 5.143 4.340 -0.004 0.000 0.265 110 L C -0.551 176.538 176.870 0.365 0.000 1.013 110 L CA -0.978 54.093 54.840 0.385 0.000 0.820 110 L CB 2.044 44.266 42.059 0.271 0.000 1.352 110 L HN 0.643 nan 8.230 nan 0.000 0.443 111 E N -0.243 120.144 120.200 0.311 0.000 2.879 111 E HA 0.453 4.801 4.350 -0.004 0.000 0.345 111 E C -0.146 176.585 176.600 0.218 0.000 0.955 111 E CA 0.313 56.856 56.400 0.238 0.000 0.801 111 E CB 0.438 30.265 29.700 0.211 0.000 1.324 111 E HN 0.865 nan 8.360 nan 0.000 0.417 112 G N 4.300 113.194 108.800 0.157 0.000 2.556 112 G HA2 -0.353 3.605 3.960 -0.004 0.000 0.283 112 G HA3 -0.353 3.605 3.960 -0.004 0.000 0.283 112 G C 0.207 175.187 174.900 0.132 0.000 1.177 112 G CA 0.595 45.772 45.100 0.128 0.000 0.978 112 G HN 0.567 nan 8.290 nan 0.000 0.554 113 E N 0.518 120.790 120.200 0.119 0.000 2.496 113 E HA 0.445 4.793 4.350 -0.004 0.000 0.200 113 E C 0.551 177.229 176.600 0.129 0.000 1.016 113 E CA -0.087 56.384 56.400 0.119 0.000 0.962 113 E CB 0.439 30.189 29.700 0.083 0.000 1.071 113 E HN 0.348 nan 8.360 nan 0.000 0.457 114 M N 1.095 120.773 119.600 0.130 0.000 2.238 114 M HA 0.349 4.827 4.480 -0.004 0.000 0.350 114 M C -0.605 175.714 176.300 0.032 0.000 1.138 114 M CA -1.199 54.123 55.300 0.037 0.000 1.040 114 M CB 1.229 33.852 32.600 0.037 0.000 1.639 114 M HN 0.070 nan 8.290 nan 0.000 0.451 115 L N 5.409 126.569 121.223 -0.104 0.000 2.301 115 L HA 0.462 4.800 4.340 -0.004 0.000 0.278 115 L C -1.485 175.267 176.870 -0.198 0.000 1.022 115 L CA -0.201 54.551 54.840 -0.147 0.000 0.854 115 L CB 0.203 42.022 42.059 -0.400 0.000 1.226 115 L HN 0.443 nan 8.230 nan 0.000 0.429 116 Y N 4.908 125.110 120.300 -0.163 0.000 2.307 116 Y HA 0.631 5.178 4.550 -0.004 0.000 0.324 116 Y C -0.069 175.636 175.900 -0.326 0.000 1.238 116 Y CA -0.284 57.606 58.100 -0.350 0.000 1.280 116 Y CB 1.480 39.494 38.460 -0.742 0.000 1.248 116 Y HN 0.569 nan 8.280 nan 0.000 0.508 117 L N 1.868 122.946 121.223 -0.243 0.000 2.506 117 L HA 0.530 4.867 4.340 -0.004 0.000 0.257 117 L C -1.470 175.222 176.870 -0.296 0.000 0.964 117 L CA -0.784 53.860 54.840 -0.327 0.000 0.836 117 L CB 2.447 44.360 42.059 -0.243 0.000 1.384 117 L HN 0.751 nan 8.230 nan 0.000 0.410 118 E N 3.776 123.832 120.200 -0.240 0.000 2.275 118 E HA 0.629 4.977 4.350 -0.004 0.000 0.270 118 E C -1.954 174.600 176.600 -0.077 0.000 0.882 118 E CA -0.618 55.708 56.400 -0.123 0.000 0.758 118 E CB 1.613 31.304 29.700 -0.016 0.000 1.195 118 E HN 0.715 nan 8.360 nan 0.000 0.419 119 L N 2.980 124.101 121.223 -0.171 0.000 2.329 119 L HA 0.591 4.928 4.340 -0.004 0.000 0.279 119 L C -0.453 176.352 176.870 -0.107 0.000 1.014 119 L CA -0.607 54.063 54.840 -0.283 0.000 0.814 119 L CB 2.203 43.714 42.059 -0.914 0.000 1.257 119 L HN 0.552 nan 8.230 nan 0.000 0.424 120 T N 1.628 116.249 114.554 0.112 0.000 2.893 120 T HA 0.821 5.169 4.350 -0.004 0.000 0.293 120 T C -0.929 173.960 174.700 0.315 0.000 1.027 120 T CA -0.737 61.486 62.100 0.205 0.000 0.988 120 T CB 2.130 71.064 68.868 0.109 0.000 1.043 120 T HN 0.695 nan 8.240 nan 0.000 0.461 121 A N 2.964 125.920 122.820 0.227 0.000 2.511 121 A HA 0.697 5.015 4.320 -0.004 0.000 0.292 121 A C 0.360 177.973 177.584 0.047 0.000 1.045 121 A CA -0.710 51.386 52.037 0.099 0.000 0.870 121 A CB 0.680 19.660 19.000 -0.033 0.000 1.361 121 A HN 0.816 nan 8.150 nan 0.000 0.396 122 R N 0.634 121.147 120.500 0.023 0.000 3.943 122 R HA -0.231 4.107 4.340 -0.004 0.000 0.368 122 R C -0.328 175.986 176.300 0.023 0.000 0.242 122 R CA 1.957 58.063 56.100 0.011 0.000 1.197 122 R CB -1.037 29.261 30.300 -0.004 0.000 0.990 122 R HN 0.684 nan 8.270 nan 0.000 0.565 123 D N 0.679 121.093 120.400 0.023 0.000 2.369 123 D HA 0.316 4.954 4.640 -0.004 0.000 0.211 123 D C -0.345 175.979 176.300 0.042 0.000 1.077 123 D CA 0.667 54.683 54.000 0.027 0.000 0.842 123 D CB 0.613 41.423 40.800 0.016 0.000 0.947 123 D HN 0.501 nan 8.370 nan 0.000 0.509 124 A N 0.781 123.636 122.820 0.059 0.000 2.362 124 A HA 0.490 4.807 4.320 -0.004 0.000 0.276 124 A C -0.054 177.604 177.584 0.124 0.000 1.153 124 A CA -0.241 51.849 52.037 0.088 0.000 0.813 124 A CB 0.546 19.605 19.000 0.097 0.000 1.081 124 A HN -0.022 nan 8.150 nan 0.000 0.507 125 V N 2.343 122.313 119.914 0.093 0.000 2.487 125 V HA 0.446 4.564 4.120 -0.004 0.000 0.298 125 V C -0.177 175.942 176.094 0.041 0.000 1.028 125 V CA -0.703 61.639 62.300 0.070 0.000 0.860 125 V CB 1.163 33.015 31.823 0.049 0.000 0.991 125 V HN 1.032 nan 8.190 nan 0.000 0.427 126 C N 4.507 123.794 119.300 -0.021 0.000 2.417 126 C HA 0.701 5.159 4.460 -0.004 0.000 0.324 126 C C -0.333 174.592 174.990 -0.108 0.000 1.240 126 C CA -0.246 58.726 59.018 -0.077 0.000 1.632 126 C CB 0.885 28.520 27.740 -0.176 0.000 2.241 126 C HN 1.046 nan 8.230 nan 0.000 0.499 127 E N 3.803 123.954 120.200 -0.082 0.000 2.210 127 E HA 0.488 4.836 4.350 -0.004 0.000 0.266 127 E C -1.124 175.398 176.600 -0.130 0.000 0.883 127 E CA -0.200 56.142 56.400 -0.097 0.000 0.761 127 E CB 1.413 31.079 29.700 -0.056 0.000 1.156 127 E HN 0.811 nan 8.360 nan 0.000 0.412 128 Q N 1.490 121.184 119.800 -0.177 0.000 2.423 128 Q HA 0.612 4.950 4.340 -0.004 0.000 0.278 128 Q C -1.357 174.377 176.000 -0.444 0.000 1.097 128 Q CA -1.091 54.535 55.803 -0.294 0.000 0.809 128 Q CB 2.930 31.563 28.738 -0.176 0.000 1.391 128 Q HN 0.296 nan 8.270 nan 0.000 0.428 129 V N 1.660 121.086 119.914 -0.813 0.000 2.760 129 V HA 0.605 4.723 4.120 -0.004 0.000 0.309 129 V C -1.352 174.045 176.094 -1.162 0.000 1.077 129 V CA -0.687 61.109 62.300 -0.840 0.000 0.910 129 V CB 1.459 32.856 31.823 -0.709 0.000 1.008 129 V HN 0.595 nan 8.190 nan 0.000 0.424 130 F N 1.952 121.658 119.950 -0.407 0.000 2.603 130 F HA 0.707 5.231 4.527 -0.004 0.000 0.317 130 F C 0.076 175.789 175.800 -0.146 0.000 1.066 130 F CA -0.836 57.021 58.000 -0.238 0.000 0.941 130 F CB 2.014 40.939 39.000 -0.124 0.000 1.291 130 F HN 0.308 nan 8.300 nan 0.000 0.472 131 R N 2.339 122.926 120.500 0.146 0.000 2.360 131 R HA 0.315 4.653 4.340 -0.004 0.000 0.318 131 R C -0.589 175.820 176.300 0.181 0.000 0.950 131 R CA -0.772 55.400 56.100 0.120 0.000 0.837 131 R CB 1.286 31.610 30.300 0.040 0.000 1.165 131 R HN 0.785 nan 8.270 nan 0.000 0.458 132 K N 3.006 123.530 120.400 0.207 0.000 2.448 132 K HA 0.012 4.330 4.320 -0.004 0.000 0.278 132 K C -0.185 176.389 176.600 -0.044 0.000 1.009 132 K CA 0.116 56.367 56.287 -0.059 0.000 0.995 132 K CB 1.103 33.573 32.500 -0.050 0.000 0.917 132 K HN 0.443 nan 8.250 nan 0.000 0.481 133 V N 4.284 124.154 119.914 -0.074 0.000 3.426 133 V HA 0.105 4.223 4.120 -0.004 0.000 0.271 133 V C -0.321 175.821 176.094 0.080 0.000 1.530 133 V CA 0.401 62.728 62.300 0.044 0.000 1.021 133 V CB 0.197 32.097 31.823 0.129 0.000 0.824 133 V HN 1.010 nan 8.190 nan 0.000 0.432 134 H N 0.000 119.024 119.070 -0.076 0.000 2.539 134 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 134 H CA 0.000 56.007 56.048 -0.069 0.000 1.023 134 H CB 0.000 29.728 29.762 -0.057 0.000 1.292 134 H HN 0.000 nan 8.280 nan 0.000 0.496