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 1xsr_1_B DATA FIRST_RESID 2 DATA SEQUENCE KLQVLPLSQE AFSAYGDVIE TQQRDFFHIN NGLVERYHDL ALVEILEQDR DATA SEQUENCE TLISINRAQP ANLPLTIHEL ERHPLGTQAF IPXKGEVFVV VVALGDDKPD DATA SEQUENCE LSTLRAFITN GEQGVNYHRN VWHHPLFAWQ RVTDFLTIDR GGSXXCDVES DATA SEQUENCE IPEQELCFA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.553 176.600 -0.078 0.000 0.988 2 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 2 K CB 0.000 32.473 32.500 -0.046 0.000 1.064 3 L N 3.062 124.219 121.223 -0.109 0.000 2.415 3 L HA 0.294 4.650 4.340 0.026 0.000 0.268 3 L C -0.816 175.929 176.870 -0.208 0.000 0.984 3 L CA -0.257 54.496 54.840 -0.145 0.000 0.853 3 L CB 1.506 43.477 42.059 -0.147 0.000 1.215 3 L HN 0.419 nan 8.230 nan 0.000 0.419 4 Q N 3.139 122.820 119.800 -0.199 0.000 2.330 4 Q HA 0.230 4.586 4.340 0.026 0.000 0.279 4 Q C -0.565 175.237 176.000 -0.331 0.000 1.024 4 Q CA 0.013 55.671 55.803 -0.242 0.000 0.900 4 Q CB 1.620 30.261 28.738 -0.162 0.000 1.221 4 Q HN 0.481 nan 8.270 nan 0.000 0.396 5 V N 5.201 124.849 119.914 -0.443 0.000 2.364 5 V HA 0.195 4.330 4.120 0.026 0.000 0.272 5 V C 0.031 175.963 176.094 -0.270 0.000 1.036 5 V CA -0.396 61.629 62.300 -0.460 0.000 0.880 5 V CB 0.603 31.984 31.823 -0.737 0.000 0.991 5 V HN 0.495 nan 8.190 nan 0.000 0.460 6 L N 7.403 128.470 121.223 -0.260 0.000 2.375 6 L HA 0.609 4.964 4.340 0.026 0.000 0.268 6 L C -2.376 174.548 176.870 0.090 0.000 1.058 6 L CA -1.995 52.798 54.840 -0.078 0.000 0.803 6 L CB 0.270 42.287 42.059 -0.070 0.000 1.212 6 L HN 0.347 nan 8.230 nan 0.000 0.451 7 P HA 0.105 nan 4.420 nan 0.000 0.269 7 P C -0.846 176.543 177.300 0.149 0.000 1.209 7 P CA -0.377 62.778 63.100 0.092 0.000 0.776 7 P CB 0.554 32.282 31.700 0.046 0.000 0.876 8 L N 3.171 124.378 121.223 -0.028 0.000 2.331 8 L HA 0.467 4.823 4.340 0.026 0.000 0.278 8 L C -0.013 176.706 176.870 -0.251 0.000 1.106 8 L CA 0.792 55.458 54.840 -0.291 0.000 0.824 8 L CB -0.093 41.684 42.059 -0.470 0.000 1.142 8 L HN 0.526 nan 8.230 nan 0.000 0.443 9 S N 2.614 118.139 115.700 -0.291 0.000 2.579 9 S HA 0.337 4.823 4.470 0.026 0.000 0.272 9 S C 0.227 174.751 174.600 -0.126 0.000 1.141 9 S CA -0.520 57.589 58.200 -0.151 0.000 0.843 9 S CB 1.446 64.616 63.200 -0.051 0.000 1.122 9 S HN 0.579 nan 8.310 nan 0.000 0.468 10 Q N 1.058 120.823 119.800 -0.059 0.000 2.124 10 Q HA -0.067 4.289 4.340 0.026 0.000 0.202 10 Q C 1.549 177.573 176.000 0.039 0.000 0.977 10 Q CA 2.378 58.183 55.803 0.002 0.000 0.850 10 Q CB -0.435 28.303 28.738 -0.000 0.000 0.901 10 Q HN 0.865 nan 8.270 nan 0.000 0.429 11 E N -0.456 119.761 120.200 0.029 0.000 2.031 11 E HA -0.172 4.194 4.350 0.026 0.000 0.193 11 E C 1.842 178.492 176.600 0.083 0.000 0.994 11 E CA 1.124 57.553 56.400 0.048 0.000 0.800 11 E CB -0.288 29.438 29.700 0.043 0.000 0.752 11 E HN 0.478 nan 8.360 nan 0.000 0.447 12 A N 0.247 123.128 122.820 0.101 0.000 2.067 12 A HA -0.112 4.224 4.320 0.026 0.000 0.219 12 A C 1.671 179.417 177.584 0.270 0.000 1.158 12 A CA 0.731 52.892 52.037 0.205 0.000 0.661 12 A CB -0.286 18.884 19.000 0.283 0.000 0.801 12 A HN 0.274 nan 8.150 nan 0.000 0.452 13 F N 0.515 120.406 119.950 -0.097 0.000 2.695 13 F HA 0.077 4.619 4.527 0.025 0.000 0.303 13 F C 2.339 178.174 175.800 0.059 0.000 1.091 13 F CA 0.441 58.401 58.000 -0.068 0.000 1.300 13 F CB -0.042 38.737 39.000 -0.368 0.000 1.071 13 F HN 0.285 nan 8.300 nan 0.000 0.578 14 S N 0.469 116.194 115.700 0.041 0.000 2.392 14 S HA -0.276 4.210 4.470 0.026 0.000 0.232 14 S C 2.229 176.758 174.600 -0.118 0.000 1.041 14 S CA 1.295 59.478 58.200 -0.029 0.000 1.026 14 S CB -0.952 62.253 63.200 0.008 0.000 0.845 14 S HN 0.309 nan 8.310 nan 0.000 0.465 15 A N -0.335 122.350 122.820 -0.225 0.000 2.119 15 A HA 0.269 4.605 4.320 0.026 0.000 0.216 15 A C 1.624 178.889 177.584 -0.530 0.000 1.152 15 A CA 0.687 52.489 52.037 -0.392 0.000 0.708 15 A CB -0.554 18.109 19.000 -0.563 0.000 0.805 15 A HN 0.717 nan 8.150 nan 0.000 0.460 16 Y N -1.430 118.642 120.300 -0.379 0.000 2.535 16 Y HA 0.450 5.016 4.550 0.026 0.000 0.266 16 Y C 1.455 176.898 175.900 -0.762 0.000 1.088 16 Y CA 0.184 57.999 58.100 -0.475 0.000 1.285 16 Y CB 0.409 38.496 38.460 -0.622 0.000 1.166 16 Y HN 0.399 nan 8.280 nan 0.000 0.525 17 G N -0.894 107.307 108.800 -0.998 0.000 2.360 17 G HA2 0.145 4.121 3.960 0.026 0.000 0.276 17 G HA3 0.145 4.121 3.960 0.026 0.000 0.276 17 G C -2.129 172.464 174.900 -0.512 0.000 1.256 17 G CA -0.937 43.419 45.100 -1.240 0.000 0.890 17 G HN -0.144 nan 8.290 nan 0.000 0.486 18 D N -0.224 120.087 120.400 -0.148 0.000 2.269 18 D HA 0.536 5.191 4.640 0.026 0.000 0.244 18 D C -0.452 175.920 176.300 0.119 0.000 0.992 18 D CA -0.314 53.722 54.000 0.059 0.000 0.894 18 D CB 2.578 43.403 40.800 0.041 0.000 1.248 18 D HN 0.244 nan 8.370 nan 0.000 0.468 19 V N 2.095 122.034 119.914 0.041 0.000 2.370 19 V HA 0.278 4.414 4.120 0.026 0.000 0.279 19 V C 0.440 176.488 176.094 -0.076 0.000 1.029 19 V CA -0.699 61.541 62.300 -0.100 0.000 0.870 19 V CB 1.152 32.875 31.823 -0.167 0.000 0.984 19 V HN 0.380 nan 8.190 nan 0.000 0.451 20 I N 6.541 127.063 120.570 -0.079 0.000 2.281 20 I HA 0.415 4.600 4.170 0.026 0.000 0.293 20 I C 0.405 176.472 176.117 -0.083 0.000 1.085 20 I CA 0.249 61.513 61.300 -0.061 0.000 1.257 20 I CB 0.083 38.060 38.000 -0.039 0.000 1.430 20 I HN 0.855 nan 8.210 nan 0.000 0.489 21 E N 2.857 122.996 120.200 -0.102 0.000 2.447 21 E HA 0.406 4.772 4.350 0.026 0.000 0.279 21 E C -0.320 176.161 176.600 -0.198 0.000 1.053 21 E CA -0.722 55.595 56.400 -0.140 0.000 0.840 21 E CB 1.491 31.118 29.700 -0.122 0.000 1.409 21 E HN 0.349 nan 8.360 nan 0.000 0.461 22 T N -2.922 111.453 114.554 -0.298 0.000 3.018 22 T HA 0.043 4.409 4.350 0.026 0.000 0.246 22 T C 0.769 175.352 174.700 -0.195 0.000 1.026 22 T CA -0.033 61.761 62.100 -0.511 0.000 1.081 22 T CB -0.029 68.199 68.868 -1.065 0.000 0.970 22 T HN 0.465 nan 8.240 nan 0.000 0.475 23 Q N 1.891 121.611 119.800 -0.133 0.000 2.436 23 Q HA -0.105 4.250 4.340 0.026 0.000 0.326 23 Q C -0.254 175.759 176.000 0.021 0.000 1.079 23 Q CA 0.482 56.261 55.803 -0.039 0.000 1.049 23 Q CB 0.052 28.762 28.738 -0.048 0.000 1.047 23 Q HN 0.364 nan 8.270 nan 0.000 0.386 24 Q N 0.895 120.740 119.800 0.075 0.000 2.480 24 Q HA -0.229 4.127 4.340 0.026 0.000 0.265 24 Q C -0.996 175.068 176.000 0.106 0.000 1.072 24 Q CA 1.184 57.039 55.803 0.086 0.000 1.018 24 Q CB -0.926 27.838 28.738 0.043 0.000 1.433 24 Q HN 0.622 nan 8.270 nan 0.000 0.513 25 R N 0.759 121.373 120.500 0.190 0.000 2.664 25 R HA 0.455 4.811 4.340 0.026 0.000 0.286 25 R C -0.107 176.348 176.300 0.260 0.000 0.967 25 R CA -0.888 55.335 56.100 0.206 0.000 0.933 25 R CB 0.883 31.322 30.300 0.231 0.000 1.146 25 R HN -0.079 nan 8.270 nan 0.000 0.468 26 D N 2.252 122.706 120.400 0.090 0.000 2.345 26 D HA 0.316 4.971 4.640 0.026 0.000 0.247 26 D C -0.052 176.148 176.300 -0.167 0.000 1.108 26 D CA 0.368 54.329 54.000 -0.064 0.000 0.894 26 D CB 0.453 41.196 40.800 -0.094 0.000 1.203 26 D HN 0.295 nan 8.370 nan 0.000 0.430 27 F N -0.697 118.923 119.950 -0.551 0.000 2.643 27 F HA 0.688 5.231 4.527 0.027 0.000 0.314 27 F C -1.573 173.804 175.800 -0.705 0.000 1.096 27 F CA -1.422 56.077 58.000 -0.835 0.000 0.953 27 F CB 0.829 38.998 39.000 -1.385 0.000 1.345 27 F HN -0.020 nan 8.300 nan 0.000 0.468 28 F N 0.416 120.283 119.950 -0.138 0.000 2.450 28 F HA 0.495 5.038 4.527 0.026 0.000 0.332 28 F C -0.066 175.732 175.800 -0.004 0.000 1.093 28 F CA -0.981 56.936 58.000 -0.138 0.000 1.003 28 F CB 0.998 39.921 39.000 -0.129 0.000 1.151 28 F HN 0.502 nan 8.300 nan 0.000 0.474 29 H N 2.858 122.067 119.070 0.232 0.000 2.646 29 H HA 0.462 5.034 4.556 0.027 0.000 0.325 29 H C -0.304 175.103 175.328 0.132 0.000 1.075 29 H CA -0.006 56.161 56.048 0.198 0.000 1.421 29 H CB 0.643 30.486 29.762 0.135 0.000 1.461 29 H HN 0.252 nan 8.280 nan 0.000 0.525 30 I N 2.860 123.553 120.570 0.205 0.000 2.569 30 I HA 0.211 4.396 4.170 0.026 0.000 0.296 30 I C 0.426 176.606 176.117 0.105 0.000 1.028 30 I CA -0.744 60.631 61.300 0.124 0.000 1.082 30 I CB 1.307 39.365 38.000 0.097 0.000 1.264 30 I HN 0.876 nan 8.210 nan 0.000 0.429 31 N N 2.532 121.275 118.700 0.070 0.000 6.506 31 N HA -0.299 4.457 4.740 0.026 0.000 0.396 31 N C 0.826 176.372 175.510 0.059 0.000 0.931 31 N CA 1.030 54.111 53.050 0.053 0.000 1.204 31 N CB -0.629 37.888 38.487 0.050 0.000 0.829 31 N HN 0.821 nan 8.380 nan 0.000 0.351 32 N N 0.372 119.099 118.700 0.044 0.000 2.322 32 N HA -0.087 4.669 4.740 0.026 0.000 0.189 32 N C 0.986 176.531 175.510 0.058 0.000 1.012 32 N CA 2.367 55.438 53.050 0.037 0.000 0.880 32 N CB -0.306 38.198 38.487 0.028 0.000 0.967 32 N HN 0.909 nan 8.380 nan 0.000 0.439 33 G N -2.055 106.803 108.800 0.098 0.000 2.456 33 G HA2 -0.109 3.867 3.960 0.026 0.000 0.208 33 G HA3 -0.109 3.867 3.960 0.026 0.000 0.208 33 G C 0.538 175.520 174.900 0.137 0.000 1.004 33 G CA 0.106 45.310 45.100 0.172 0.000 0.791 33 G HN 0.143 nan 8.290 nan 0.000 0.537 34 L N 0.151 121.428 121.223 0.089 0.000 2.131 34 L HA 0.119 4.475 4.340 0.026 0.000 0.210 34 L C 1.076 177.979 176.870 0.056 0.000 1.092 34 L CA 1.676 56.553 54.840 0.061 0.000 0.759 34 L CB -0.596 41.490 42.059 0.046 0.000 0.903 34 L HN 0.182 nan 8.230 nan 0.000 0.435 35 V N -0.404 119.551 119.914 0.069 0.000 2.735 35 V HA 0.306 4.441 4.120 0.026 0.000 0.310 35 V C -0.331 175.789 176.094 0.044 0.000 1.061 35 V CA -0.972 61.359 62.300 0.051 0.000 0.913 35 V CB 2.452 34.310 31.823 0.057 0.000 1.005 35 V HN 0.128 nan 8.190 nan 0.000 0.428 36 E N 3.227 123.413 120.200 -0.023 0.000 2.165 36 E HA 0.454 4.820 4.350 0.026 0.000 0.266 36 E C -0.753 175.825 176.600 -0.037 0.000 0.889 36 E CA -0.703 55.608 56.400 -0.148 0.000 0.756 36 E CB 2.509 31.876 29.700 -0.555 0.000 1.131 36 E HN 0.430 nan 8.360 nan 0.000 0.411 37 R N 3.700 124.218 120.500 0.031 0.000 2.246 37 R HA 0.208 4.564 4.340 0.026 0.000 0.332 37 R C -1.232 175.094 176.300 0.043 0.000 0.974 37 R CA -0.552 55.620 56.100 0.121 0.000 0.837 37 R CB 0.466 30.890 30.300 0.206 0.000 1.145 37 R HN 0.514 nan 8.270 nan 0.000 0.467 38 Y N 5.691 126.042 120.300 0.085 0.000 2.676 38 Y HA 0.111 4.677 4.550 0.027 0.000 0.338 38 Y C 0.751 176.717 175.900 0.111 0.000 1.057 38 Y CA -0.666 57.489 58.100 0.092 0.000 1.314 38 Y CB -0.096 38.374 38.460 0.018 0.000 1.164 38 Y HN 0.524 nan 8.280 nan 0.000 0.509 39 H N 0.620 119.694 119.070 0.006 0.000 2.745 39 H HA 0.005 4.577 4.556 0.026 0.000 0.373 39 H C 0.335 175.699 175.328 0.058 0.000 1.226 39 H CA -0.508 55.580 56.048 0.065 0.000 1.435 39 H CB 0.529 30.374 29.762 0.138 0.000 1.461 39 H HN 0.637 nan 8.280 nan 0.000 0.616 40 D N 0.683 121.103 120.400 0.034 0.000 3.323 40 D HA -0.171 4.485 4.640 0.026 0.000 0.198 40 D C 0.205 176.458 176.300 -0.079 0.000 1.187 40 D CA 0.220 54.197 54.000 -0.038 0.000 0.932 40 D CB -0.163 40.605 40.800 -0.053 0.000 0.814 40 D HN 0.459 nan 8.370 nan 0.000 0.397 41 L N 1.831 123.040 121.223 -0.023 0.000 2.515 41 L HA 0.352 4.708 4.340 0.026 0.000 0.223 41 L C 1.036 177.905 176.870 -0.002 0.000 1.079 41 L CA 0.979 55.807 54.840 -0.020 0.000 0.857 41 L CB -0.033 42.019 42.059 -0.011 0.000 1.050 41 L HN 0.465 nan 8.230 nan 0.000 0.476 42 A N -0.532 122.294 122.820 0.010 0.000 2.427 42 A HA 0.635 4.971 4.320 0.026 0.000 0.298 42 A C -1.238 176.370 177.584 0.040 0.000 1.036 42 A CA -0.397 51.658 52.037 0.030 0.000 0.701 42 A CB 0.853 19.859 19.000 0.010 0.000 1.250 42 A HN -0.016 nan 8.150 nan 0.000 0.412 43 L N 2.810 124.079 121.223 0.076 0.000 2.385 43 L HA 0.268 4.624 4.340 0.026 0.000 0.285 43 L C -0.110 176.785 176.870 0.042 0.000 1.125 43 L CA 0.038 54.907 54.840 0.049 0.000 0.890 43 L CB 0.687 42.764 42.059 0.030 0.000 1.251 43 L HN 0.487 nan 8.230 nan 0.000 0.445 44 V N 3.393 123.317 119.914 0.017 0.000 2.614 44 V HA 0.240 4.375 4.120 0.026 0.000 0.291 44 V C 0.266 176.359 176.094 -0.002 0.000 1.049 44 V CA -0.345 61.957 62.300 0.003 0.000 1.038 44 V CB 1.288 33.106 31.823 -0.008 0.000 0.980 44 V HN 0.719 nan 8.190 nan 0.000 0.481 45 E N 4.720 124.917 120.200 -0.005 0.000 2.287 45 E HA 0.478 4.844 4.350 0.026 0.000 0.274 45 E C -1.940 174.654 176.600 -0.011 0.000 0.896 45 E CA -0.630 55.764 56.400 -0.010 0.000 0.788 45 E CB 1.558 31.249 29.700 -0.016 0.000 1.244 45 E HN 0.504 nan 8.360 nan 0.000 0.408 46 I N 4.836 125.399 120.570 -0.011 0.000 2.498 46 I HA 0.394 4.580 4.170 0.026 0.000 0.290 46 I C -0.638 175.475 176.117 -0.007 0.000 1.032 46 I CA -0.917 60.377 61.300 -0.011 0.000 1.073 46 I CB 1.290 39.281 38.000 -0.014 0.000 1.251 46 I HN 0.516 nan 8.210 nan 0.000 0.426 47 L N 4.391 125.611 121.223 -0.004 0.000 2.334 47 L HA 0.397 4.753 4.340 0.026 0.000 0.273 47 L C 0.450 177.320 176.870 -0.000 0.000 1.013 47 L CA -0.498 54.341 54.840 -0.002 0.000 0.816 47 L CB 1.016 43.075 42.059 -0.001 0.000 1.278 47 L HN 0.640 nan 8.230 nan 0.000 0.431 48 E N 1.198 121.398 120.200 -0.000 0.000 2.252 48 E HA -0.249 4.117 4.350 0.026 0.000 0.218 48 E C -0.254 176.346 176.600 0.001 0.000 1.253 48 E CA 0.653 57.054 56.400 0.001 0.000 0.705 48 E CB -0.894 28.807 29.700 0.003 0.000 1.172 48 E HN 0.528 nan 8.360 nan 0.000 0.369 49 Q N -0.116 119.683 119.800 -0.001 0.000 2.887 49 Q HA -0.005 4.351 4.340 0.026 0.000 0.211 49 Q C -0.379 175.619 176.000 -0.003 0.000 0.879 49 Q CA -0.159 55.643 55.803 -0.001 0.000 1.210 49 Q CB 0.643 29.380 28.738 -0.002 0.000 1.663 49 Q HN 0.159 nan 8.270 nan 0.000 0.582 50 D N 2.695 123.093 120.400 -0.002 0.000 2.219 50 D HA -0.092 4.564 4.640 0.026 0.000 0.205 50 D C 0.067 176.365 176.300 -0.004 0.000 0.970 50 D CA 0.852 54.850 54.000 -0.003 0.000 0.851 50 D CB 0.603 41.402 40.800 -0.001 0.000 0.943 50 D HN 0.467 nan 8.370 nan 0.000 0.488 51 R N 1.027 121.524 120.500 -0.005 0.000 2.407 51 R HA 0.348 4.704 4.340 0.026 0.000 0.303 51 R C -0.585 175.708 176.300 -0.011 0.000 0.981 51 R CA -0.553 55.543 56.100 -0.006 0.000 0.905 51 R CB 0.085 30.383 30.300 -0.005 0.000 1.099 51 R HN -0.268 nan 8.270 nan 0.000 0.459 52 T N 2.738 117.284 114.554 -0.013 0.000 2.899 52 T HA 0.438 4.804 4.350 0.026 0.000 0.284 52 T C -0.117 174.569 174.700 -0.023 0.000 1.004 52 T CA -0.402 61.685 62.100 -0.021 0.000 1.043 52 T CB 0.694 69.549 68.868 -0.022 0.000 1.013 52 T HN 0.309 nan 8.240 nan 0.000 0.518 53 L N 2.354 123.556 121.223 -0.034 0.000 2.365 53 L HA 0.537 4.893 4.340 0.026 0.000 0.273 53 L C -0.684 176.162 176.870 -0.040 0.000 1.000 53 L CA -0.572 54.249 54.840 -0.031 0.000 0.819 53 L CB 1.680 43.721 42.059 -0.030 0.000 1.284 53 L HN 0.504 nan 8.230 nan 0.000 0.418 54 I N 2.224 122.778 120.570 -0.027 0.000 2.389 54 I HA 0.585 4.771 4.170 0.026 0.000 0.288 54 I C 0.111 176.220 176.117 -0.014 0.000 0.999 54 I CA -0.159 61.125 61.300 -0.027 0.000 1.129 54 I CB 1.290 39.280 38.000 -0.018 0.000 1.288 54 I HN 0.725 nan 8.210 nan 0.000 0.444 55 S N 6.700 122.394 115.700 -0.011 0.000 2.732 55 S HA 0.793 5.279 4.470 0.026 0.000 0.293 55 S C -0.761 173.859 174.600 0.034 0.000 1.159 55 S CA -0.814 57.393 58.200 0.012 0.000 0.847 55 S CB 2.557 65.767 63.200 0.017 0.000 1.169 55 S HN 0.366 nan 8.310 nan 0.000 0.501 56 I N 1.500 122.102 120.570 0.053 0.000 2.439 56 I HA 0.371 4.557 4.170 0.026 0.000 0.285 56 I C -1.375 174.806 176.117 0.106 0.000 1.021 56 I CA -0.619 60.727 61.300 0.077 0.000 1.091 56 I CB 1.743 39.772 38.000 0.047 0.000 1.242 56 I HN 0.583 nan 8.210 nan 0.000 0.439 57 N N 5.205 124.008 118.700 0.172 0.000 2.457 57 N HA 0.297 5.053 4.740 0.026 0.000 0.250 57 N C -0.366 175.256 175.510 0.186 0.000 0.982 57 N CA -0.635 52.520 53.050 0.176 0.000 0.941 57 N CB 1.043 39.663 38.487 0.222 0.000 1.120 57 N HN 0.417 nan 8.380 nan 0.000 0.505 58 R N 2.310 122.885 120.500 0.124 0.000 2.235 58 R HA 0.539 4.895 4.340 0.026 0.000 0.338 58 R C -0.932 175.438 176.300 0.116 0.000 1.087 58 R CA -0.417 55.750 56.100 0.111 0.000 0.948 58 R CB 0.104 30.444 30.300 0.066 0.000 1.099 58 R HN 0.543 nan 8.270 nan 0.000 0.483 59 A N 4.101 127.020 122.820 0.165 0.000 2.301 59 A HA 0.337 4.673 4.320 0.026 0.000 0.312 59 A C -0.470 177.205 177.584 0.152 0.000 1.182 59 A CA -0.738 51.385 52.037 0.144 0.000 0.826 59 A CB 0.979 20.050 19.000 0.117 0.000 1.134 59 A HN 0.661 nan 8.150 nan 0.000 0.501 60 Q N 1.877 121.754 119.800 0.129 0.000 2.368 60 Q HA 0.305 4.660 4.340 0.026 0.000 0.237 60 Q C -2.206 173.897 176.000 0.172 0.000 0.987 60 Q CA -1.454 54.421 55.803 0.119 0.000 0.896 60 Q CB 0.726 29.516 28.738 0.087 0.000 1.241 60 Q HN 0.565 nan 8.270 nan 0.000 0.485 61 P HA 0.169 nan 4.420 nan 0.000 0.277 61 P C -1.228 176.163 177.300 0.151 0.000 1.240 61 P CA -0.173 63.031 63.100 0.173 0.000 0.798 61 P CB 0.761 32.501 31.700 0.067 0.000 0.979 62 A N 3.018 125.960 122.820 0.204 0.000 2.286 62 A HA 0.299 4.635 4.320 0.026 0.000 0.286 62 A C 0.173 177.740 177.584 -0.029 0.000 1.097 62 A CA -0.768 51.307 52.037 0.064 0.000 0.821 62 A CB -0.379 18.588 19.000 -0.056 0.000 1.076 62 A HN 0.613 nan 8.150 nan 0.000 0.490 63 N N 0.329 119.006 118.700 -0.039 0.000 2.475 63 N HA 0.383 5.138 4.740 0.026 0.000 0.267 63 N C -1.002 174.473 175.510 -0.058 0.000 1.169 63 N CA -0.147 52.874 53.050 -0.048 0.000 0.947 63 N CB 0.547 39.019 38.487 -0.024 0.000 1.061 63 N HN 0.504 nan 8.380 nan 0.000 0.466 64 L N 3.071 124.244 121.223 -0.083 0.000 2.312 64 L HA 0.462 4.818 4.340 0.026 0.000 0.281 64 L C -1.457 175.401 176.870 -0.019 0.000 1.070 64 L CA -1.908 52.893 54.840 -0.065 0.000 0.805 64 L CB 0.218 42.195 42.059 -0.137 0.000 1.174 64 L HN 0.406 nan 8.230 nan 0.000 0.434 65 P HA 0.129 nan 4.420 nan 0.000 0.275 65 P C -0.773 176.573 177.300 0.077 0.000 1.227 65 P CA -0.636 62.508 63.100 0.075 0.000 0.781 65 P CB 1.383 33.131 31.700 0.080 0.000 0.906 66 L N 2.448 123.766 121.223 0.158 0.000 2.453 66 L HA 0.233 4.588 4.340 0.026 0.000 0.272 66 L C 0.032 176.918 176.870 0.026 0.000 1.182 66 L CA 1.158 56.062 54.840 0.108 0.000 0.858 66 L CB 0.426 42.663 42.059 0.297 0.000 1.120 66 L HN 0.698 nan 8.230 nan 0.000 0.474 67 T N 6.334 120.859 114.554 -0.048 0.000 3.509 67 T HA 0.334 4.700 4.350 0.026 0.000 0.330 67 T C -0.308 174.342 174.700 -0.083 0.000 0.851 67 T CA -0.617 61.457 62.100 -0.043 0.000 1.057 67 T CB -0.242 68.633 68.868 0.012 0.000 1.023 67 T HN 0.513 nan 8.240 nan 0.000 0.470 68 I N 3.074 123.516 120.570 -0.213 0.000 2.886 68 I HA 0.620 4.806 4.170 0.026 0.000 0.299 68 I C 0.958 176.995 176.117 -0.133 0.000 1.044 68 I CA -0.427 60.656 61.300 -0.362 0.000 1.310 68 I CB 0.877 38.474 38.000 -0.672 0.000 1.441 68 I HN 0.768 nan 8.210 nan 0.000 0.578 69 H N 1.226 120.267 119.070 -0.048 0.000 3.726 69 H HA 0.335 4.908 4.556 0.027 0.000 0.262 69 H C -0.743 174.594 175.328 0.015 0.000 1.181 69 H CA -0.430 55.605 56.048 -0.021 0.000 1.143 69 H CB 0.004 29.757 29.762 -0.015 0.000 1.627 69 H HN 0.819 nan 8.280 nan 0.000 0.750 70 E N 1.356 121.544 120.200 -0.021 0.000 2.392 70 E HA 0.641 5.006 4.350 0.026 0.000 0.269 70 E C -1.643 175.037 176.600 0.133 0.000 0.924 70 E CA -1.318 55.123 56.400 0.069 0.000 0.784 70 E CB 3.110 32.845 29.700 0.058 0.000 1.292 70 E HN -0.024 nan 8.360 nan 0.000 0.447 71 L N 1.094 122.398 121.223 0.134 0.000 2.472 71 L HA 0.312 4.668 4.340 0.026 0.000 0.260 71 L C -1.292 175.722 176.870 0.239 0.000 0.963 71 L CA -0.290 54.667 54.840 0.196 0.000 0.829 71 L CB 2.213 44.404 42.059 0.220 0.000 1.348 71 L HN 0.836 nan 8.230 nan 0.000 0.408 72 E N 2.108 122.299 120.200 -0.015 0.000 2.281 72 E HA 0.903 5.268 4.350 0.026 0.000 0.262 72 E C -1.172 175.007 176.600 -0.702 0.000 0.933 72 E CA -1.142 55.088 56.400 -0.283 0.000 0.809 72 E CB 2.239 31.697 29.700 -0.403 0.000 1.242 72 E HN 0.473 nan 8.360 nan 0.000 0.418 73 R N 0.083 120.033 120.500 -0.916 0.000 2.584 73 R HA 0.462 4.817 4.340 0.026 0.000 0.276 73 R C -1.637 174.222 176.300 -0.735 0.000 1.046 73 R CA -0.892 54.623 56.100 -0.975 0.000 0.906 73 R CB 0.831 30.148 30.300 -1.640 0.000 1.215 73 R HN 0.593 nan 8.270 nan 0.000 0.449 74 H N 3.164 122.105 119.070 -0.216 0.000 2.700 74 H HA 0.245 4.816 4.556 0.025 0.000 0.269 74 H C -1.740 173.528 175.328 -0.100 0.000 1.222 74 H CA -2.015 53.971 56.048 -0.103 0.000 1.254 74 H CB 1.374 31.139 29.762 0.006 0.000 1.413 74 H HN 0.549 nan 8.280 nan 0.000 0.507 75 P HA -0.149 nan 4.420 nan 0.000 0.220 75 P C 0.954 178.254 177.300 0.000 0.000 1.148 75 P CA 0.979 64.051 63.100 -0.047 0.000 0.803 75 P CB 0.680 32.339 31.700 -0.069 0.000 0.782 76 L N -1.756 119.481 121.223 0.023 0.000 2.558 76 L HA 0.301 4.657 4.340 0.026 0.000 0.225 76 L C 1.184 178.068 176.870 0.023 0.000 1.128 76 L CA 0.249 55.102 54.840 0.022 0.000 0.868 76 L CB -0.301 41.771 42.059 0.021 0.000 1.006 76 L HN 0.067 nan 8.230 nan 0.000 0.454 77 G N -0.756 108.067 108.800 0.040 0.000 2.519 77 G HA2 0.325 4.301 3.960 0.026 0.000 0.292 77 G HA3 0.325 4.301 3.960 0.026 0.000 0.292 77 G C -0.635 174.279 174.900 0.023 0.000 1.507 77 G CA -0.329 44.781 45.100 0.017 0.000 0.806 77 G HN -0.083 nan 8.290 nan 0.000 0.523 78 T N -1.966 112.594 114.554 0.010 0.000 2.788 78 T HA 0.607 4.973 4.350 0.026 0.000 0.287 78 T C 0.076 174.738 174.700 -0.064 0.000 1.007 78 T CA -0.208 61.908 62.100 0.028 0.000 1.005 78 T CB 1.757 70.656 68.868 0.051 0.000 1.012 78 T HN 0.906 nan 8.240 nan 0.000 0.530 79 Q N -0.042 119.715 119.800 -0.071 0.000 2.296 79 Q HA 0.569 4.924 4.340 0.026 0.000 0.254 79 Q C -1.668 174.139 176.000 -0.321 0.000 0.936 79 Q CA -0.888 54.765 55.803 -0.250 0.000 0.834 79 Q CB 1.447 30.001 28.738 -0.308 0.000 1.340 79 Q HN 1.079 nan 8.270 nan 0.000 0.428 80 A N 3.753 126.306 122.820 -0.445 0.000 2.320 80 A HA 0.895 5.231 4.320 0.026 0.000 0.334 80 A C -1.452 175.757 177.584 -0.626 0.000 1.147 80 A CA -0.466 51.337 52.037 -0.390 0.000 0.820 80 A CB 0.791 19.672 19.000 -0.197 0.000 1.218 80 A HN 0.677 nan 8.150 nan 0.000 0.482 81 F N 0.677 120.573 119.950 -0.090 0.000 2.557 81 F HA 0.561 5.097 4.527 0.015 0.000 0.316 81 F C -0.814 174.995 175.800 0.015 0.000 1.141 81 F CA -0.301 57.664 58.000 -0.058 0.000 0.922 81 F CB 2.228 41.102 39.000 -0.211 0.000 1.194 81 F HN 0.263 nan 8.300 nan 0.000 0.443 82 I N 5.031 125.736 120.570 0.226 0.000 2.468 82 I HA 0.431 4.617 4.170 0.026 0.000 0.285 82 I C -2.360 173.749 176.117 -0.014 0.000 1.039 82 I CA -2.170 59.191 61.300 0.102 0.000 1.074 82 I CB 1.443 39.462 38.000 0.032 0.000 1.228 82 I HN 0.255 nan 8.210 nan 0.000 0.436 86 G N 2.543 111.286 108.800 -0.096 0.000 2.198 86 G HA2 -0.283 3.693 3.960 0.026 0.000 0.257 86 G HA3 -0.283 3.693 3.960 0.026 0.000 0.257 86 G C -0.179 174.698 174.900 -0.037 0.000 1.042 86 G CA 0.705 45.770 45.100 -0.059 0.000 0.791 86 G HN 0.413 nan 8.290 nan 0.000 0.502 87 E N -0.054 120.110 120.200 -0.059 0.000 2.319 87 E HA 0.574 4.939 4.350 0.026 0.000 0.268 87 E C 0.370 177.032 176.600 0.103 0.000 1.050 87 E CA -0.919 55.479 56.400 -0.003 0.000 0.878 87 E CB 1.983 31.656 29.700 -0.045 0.000 1.066 87 E HN 0.165 nan 8.360 nan 0.000 0.406 88 V N 2.491 122.491 119.914 0.143 0.000 2.775 88 V HA 0.301 4.437 4.120 0.026 0.000 0.299 88 V C 0.043 176.334 176.094 0.328 0.000 1.062 88 V CA 0.082 62.488 62.300 0.177 0.000 1.063 88 V CB -0.461 31.437 31.823 0.126 0.000 0.994 88 V HN 0.681 nan 8.190 nan 0.000 0.483 89 F N 2.320 122.264 119.950 -0.011 0.000 2.686 89 F HA 0.868 5.416 4.527 0.035 0.000 0.311 89 F C -1.130 174.520 175.800 -0.251 0.000 1.128 89 F CA -1.169 56.811 58.000 -0.034 0.000 0.946 89 F CB 1.569 40.665 39.000 0.159 0.000 1.336 89 F HN 0.199 nan 8.300 nan 0.000 0.457 90 V N 2.206 121.925 119.914 -0.326 0.000 2.667 90 V HA 0.799 4.935 4.120 0.026 0.000 0.308 90 V C -0.491 175.432 176.094 -0.285 0.000 1.048 90 V CA -0.665 61.362 62.300 -0.454 0.000 0.928 90 V CB 1.613 33.115 31.823 -0.534 0.000 1.004 90 V HN 0.964 nan 8.190 nan 0.000 0.444 91 V N 1.584 121.411 119.914 -0.146 0.000 2.789 91 V HA 0.877 5.012 4.120 0.026 0.000 0.311 91 V C -0.921 175.274 176.094 0.168 0.000 1.073 91 V CA -0.716 61.639 62.300 0.092 0.000 0.921 91 V CB 1.927 33.835 31.823 0.141 0.000 1.009 91 V HN 0.525 nan 8.190 nan 0.000 0.426 92 V N 4.413 124.477 119.914 0.250 0.000 2.531 92 V HA 0.801 4.937 4.120 0.026 0.000 0.301 92 V C -0.002 176.210 176.094 0.196 0.000 1.034 92 V CA -0.198 62.193 62.300 0.151 0.000 0.865 92 V CB 1.546 33.425 31.823 0.093 0.000 0.995 92 V HN 1.183 nan 8.190 nan 0.000 0.424 93 V N 1.380 121.352 119.914 0.096 0.000 3.074 93 V HA 1.121 5.257 4.120 0.026 0.000 0.314 93 V C -0.241 175.878 176.094 0.042 0.000 1.117 93 V CA -0.845 61.496 62.300 0.068 0.000 1.014 93 V CB 1.838 33.595 31.823 -0.109 0.000 1.057 93 V HN 1.498 nan 8.190 nan 0.000 0.438 94 A N 1.484 124.473 122.820 0.281 0.000 2.590 94 A HA 0.756 5.091 4.320 0.026 0.000 0.296 94 A C -1.187 176.703 177.584 0.510 0.000 1.050 94 A CA -0.635 51.632 52.037 0.383 0.000 0.697 94 A CB 1.037 20.148 19.000 0.186 0.000 1.277 94 A HN 0.964 nan 8.150 nan 0.000 0.411 95 L N 1.095 122.562 121.223 0.406 0.000 2.985 95 L HA 0.859 5.214 4.340 0.026 0.000 0.201 95 L C 1.037 178.079 176.870 0.288 0.000 1.291 95 L CA -0.140 54.894 54.840 0.324 0.000 1.141 95 L CB 0.789 42.930 42.059 0.137 0.000 2.131 95 L HN 1.761 nan 8.230 nan 0.000 0.538 96 G N 0.141 109.070 108.800 0.214 0.000 3.226 96 G HA2 -0.122 3.854 3.960 0.026 0.000 0.685 96 G HA3 -0.122 3.854 3.960 0.026 0.000 0.685 96 G C -0.379 174.677 174.900 0.260 0.000 1.207 96 G CA -0.512 44.683 45.100 0.159 0.000 0.877 96 G HN 0.579 nan 8.290 nan 0.000 0.585 97 D N 0.574 121.071 120.400 0.161 0.000 2.123 97 D HA -0.064 4.592 4.640 0.026 0.000 0.200 97 D C 1.707 178.123 176.300 0.193 0.000 0.976 97 D CA 1.696 55.791 54.000 0.159 0.000 0.831 97 D CB 0.360 41.214 40.800 0.088 0.000 0.974 97 D HN 0.523 nan 8.370 nan 0.000 0.469 98 D N -0.262 120.227 120.400 0.147 0.000 2.527 98 D HA 0.032 4.688 4.640 0.026 0.000 0.249 98 D C 0.212 176.596 176.300 0.139 0.000 1.029 98 D CA 0.811 54.891 54.000 0.134 0.000 0.951 98 D CB 0.637 41.470 40.800 0.055 0.000 1.093 98 D HN -0.044 nan 8.370 nan 0.000 0.464 99 K N 0.136 120.506 120.400 -0.049 0.000 2.352 99 K HA 0.440 4.776 4.320 0.026 0.000 0.240 99 K C -2.492 173.780 176.600 -0.547 0.000 1.017 99 K CA -2.036 54.038 56.287 -0.355 0.000 0.851 99 K CB 1.856 34.199 32.500 -0.263 0.000 1.261 99 K HN 0.015 nan 8.250 nan 0.000 0.451 100 P HA -0.079 nan 4.420 nan 0.000 0.265 100 P C -0.839 176.281 177.300 -0.300 0.000 1.222 100 P CA 0.195 62.844 63.100 -0.752 0.000 0.767 100 P CB 0.305 31.536 31.700 -0.781 0.000 0.801 101 D N 5.009 125.323 120.400 -0.143 0.000 2.398 101 D HA -0.019 4.637 4.640 0.026 0.000 0.250 101 D C 1.484 177.762 176.300 -0.037 0.000 1.287 101 D CA -0.222 53.742 54.000 -0.060 0.000 0.992 101 D CB 0.300 41.099 40.800 -0.001 0.000 1.071 101 D HN 0.142 nan 8.370 nan 0.000 0.514 102 L N 3.257 124.443 121.223 -0.061 0.000 2.151 102 L HA -0.261 4.095 4.340 0.026 0.000 0.215 102 L C 2.367 179.229 176.870 -0.014 0.000 1.084 102 L CA 1.681 56.495 54.840 -0.044 0.000 0.764 102 L CB -1.409 40.618 42.059 -0.053 0.000 0.891 102 L HN 0.465 nan 8.230 nan 0.000 0.435 103 S N -1.576 114.122 115.700 -0.003 0.000 2.474 103 S HA -0.106 4.380 4.470 0.026 0.000 0.235 103 S C 1.582 176.207 174.600 0.041 0.000 0.997 103 S CA 1.144 59.350 58.200 0.010 0.000 0.949 103 S CB -0.539 62.666 63.200 0.009 0.000 0.766 103 S HN 0.597 nan 8.310 nan 0.000 0.517 104 T N -0.989 113.607 114.554 0.070 0.000 3.092 104 T HA 0.412 4.778 4.350 0.026 0.000 0.258 104 T C 0.158 174.975 174.700 0.194 0.000 1.031 104 T CA -0.609 61.584 62.100 0.154 0.000 0.925 104 T CB -0.369 68.605 68.868 0.177 0.000 1.036 104 T HN 0.275 nan 8.240 nan 0.000 0.544 105 L N 2.948 124.219 121.223 0.080 0.000 2.410 105 L HA 0.455 4.810 4.340 0.026 0.000 0.273 105 L C -0.179 176.662 176.870 -0.047 0.000 1.152 105 L CA 0.226 55.080 54.840 0.024 0.000 0.855 105 L CB 0.223 42.270 42.059 -0.020 0.000 1.129 105 L HN 0.129 nan 8.230 nan 0.000 0.463 106 R N 4.149 124.568 120.500 -0.134 0.000 2.771 106 R HA 0.792 5.147 4.340 0.026 0.000 0.274 106 R C -1.407 174.660 176.300 -0.389 0.000 0.987 106 R CA -0.811 55.098 56.100 -0.319 0.000 0.908 106 R CB 1.832 31.907 30.300 -0.376 0.000 1.213 106 R HN 0.660 nan 8.270 nan 0.000 0.468 107 A N 2.284 124.754 122.820 -0.584 0.000 2.355 107 A HA 0.855 5.191 4.320 0.026 0.000 0.317 107 A C -1.362 175.790 177.584 -0.720 0.000 1.094 107 A CA -0.487 51.278 52.037 -0.453 0.000 0.764 107 A CB 0.830 19.622 19.000 -0.347 0.000 1.230 107 A HN 0.480 nan 8.150 nan 0.000 0.448 108 F N 1.034 120.879 119.950 -0.175 0.000 2.578 108 F HA 0.579 5.121 4.527 0.025 0.000 0.311 108 F C -0.221 175.394 175.800 -0.308 0.000 1.094 108 F CA -0.552 57.314 58.000 -0.223 0.000 0.923 108 F CB 2.146 40.995 39.000 -0.252 0.000 1.230 108 F HN 0.532 nan 8.300 nan 0.000 0.450 109 I N 2.608 123.136 120.570 -0.071 0.000 2.404 109 I HA 0.436 4.622 4.170 0.026 0.000 0.293 109 I C -0.010 175.967 176.117 -0.232 0.000 0.992 109 I CA -0.307 60.868 61.300 -0.209 0.000 1.149 109 I CB 1.546 39.494 38.000 -0.087 0.000 1.315 109 I HN 0.787 nan 8.210 nan 0.000 0.446 110 T N 2.500 116.821 114.554 -0.389 0.000 2.849 110 T HA 0.188 4.554 4.350 0.026 0.000 0.284 110 T C 0.730 175.328 174.700 -0.171 0.000 1.004 110 T CA -0.531 61.361 62.100 -0.346 0.000 1.021 110 T CB 0.825 69.389 68.868 -0.507 0.000 1.013 110 T HN 0.719 nan 8.240 nan 0.000 0.527 111 N N -0.451 118.174 118.700 -0.125 0.000 2.370 111 N HA 0.249 5.005 4.740 0.026 0.000 0.198 111 N C 1.432 176.920 175.510 -0.036 0.000 1.156 111 N CA 0.263 53.274 53.050 -0.065 0.000 0.839 111 N CB -0.326 38.125 38.487 -0.060 0.000 0.989 111 N HN 1.235 nan 8.380 nan 0.000 0.468 112 G N -0.317 108.470 108.800 -0.022 0.000 2.179 112 G HA2 -0.312 3.664 3.960 0.026 0.000 0.260 112 G HA3 -0.312 3.664 3.960 0.026 0.000 0.260 112 G C 0.457 175.356 174.900 -0.001 0.000 0.977 112 G CA 0.450 45.561 45.100 0.018 0.000 0.641 112 G HN 0.413 nan 8.290 nan 0.000 0.533 113 E N 0.190 120.374 120.200 -0.028 0.000 2.693 113 E HA 0.275 4.640 4.350 0.026 0.000 0.214 113 E C 0.633 177.198 176.600 -0.058 0.000 0.990 113 E CA 0.350 56.722 56.400 -0.047 0.000 1.047 113 E CB 0.417 30.080 29.700 -0.063 0.000 1.039 113 E HN 0.846 nan 8.360 nan 0.000 0.475 114 Q N -1.407 118.372 119.800 -0.035 0.000 2.345 114 Q HA 0.748 5.103 4.340 0.026 0.000 0.275 114 Q C 0.021 176.051 176.000 0.050 0.000 1.063 114 Q CA -1.244 54.529 55.803 -0.051 0.000 0.819 114 Q CB 1.865 30.523 28.738 -0.134 0.000 1.356 114 Q HN 0.037 nan 8.270 nan 0.000 0.418 115 G N 0.453 109.276 108.800 0.039 0.000 2.642 115 G HA2 0.648 4.624 3.960 0.026 0.000 0.291 115 G HA3 0.648 4.624 3.960 0.026 0.000 0.291 115 G C -1.222 173.699 174.900 0.036 0.000 1.345 115 G CA -0.612 44.578 45.100 0.151 0.000 1.043 115 G HN 0.562 nan 8.290 nan 0.000 0.528 116 V N -0.547 119.405 119.914 0.064 0.000 3.049 116 V HA 0.743 4.879 4.120 0.026 0.000 0.309 116 V C -1.718 174.282 176.094 -0.157 0.000 1.148 116 V CA -1.047 61.171 62.300 -0.136 0.000 0.990 116 V CB 2.398 34.062 31.823 -0.263 0.000 1.039 116 V HN 0.888 nan 8.190 nan 0.000 0.430 117 N N 3.614 122.230 118.700 -0.139 0.000 2.549 117 N HA 0.468 5.223 4.740 0.026 0.000 0.281 117 N C -1.740 173.696 175.510 -0.123 0.000 1.084 117 N CA -0.396 52.567 53.050 -0.144 0.000 0.862 117 N CB 0.910 39.368 38.487 -0.049 0.000 1.333 117 N HN 0.566 nan 8.380 nan 0.000 0.523 118 Y N 1.731 122.043 120.300 0.020 0.000 2.425 118 Y HA 0.163 4.726 4.550 0.023 0.000 0.331 118 Y C 1.183 177.108 175.900 0.042 0.000 1.157 118 Y CA 0.068 58.162 58.100 -0.011 0.000 1.372 118 Y CB 0.272 38.677 38.460 -0.092 0.000 1.253 118 Y HN 0.431 nan 8.280 nan 0.000 0.536 119 H N 1.908 121.080 119.070 0.171 0.000 2.546 119 H HA 0.301 4.872 4.556 0.026 0.000 0.365 119 H C 0.126 175.509 175.328 0.092 0.000 1.220 119 H CA -1.080 55.016 56.048 0.081 0.000 1.386 119 H CB 0.729 30.507 29.762 0.026 0.000 1.510 119 H HN 0.484 nan 8.280 nan 0.000 0.591 120 R N 1.646 122.249 120.500 0.170 0.000 2.585 120 R HA -0.154 4.202 4.340 0.026 0.000 0.275 120 R C 0.435 176.767 176.300 0.053 0.000 1.018 120 R CA 0.299 56.452 56.100 0.089 0.000 1.072 120 R CB 0.103 30.422 30.300 0.031 0.000 0.953 120 R HN 0.806 nan 8.270 nan 0.000 0.419 121 N N -0.837 117.854 118.700 -0.016 0.000 2.936 121 N HA -0.180 4.576 4.740 0.026 0.000 0.236 121 N C -0.623 174.776 175.510 -0.184 0.000 0.930 121 N CA 1.005 53.971 53.050 -0.140 0.000 0.966 121 N CB -0.937 37.513 38.487 -0.061 0.000 1.090 121 N HN 0.219 nan 8.380 nan 0.000 0.592 122 V N 1.174 121.086 119.914 -0.005 0.000 2.614 122 V HA 0.076 4.212 4.120 0.026 0.000 0.291 122 V C 0.592 176.688 176.094 0.003 0.000 1.049 122 V CA -0.208 62.161 62.300 0.116 0.000 1.038 122 V CB 0.238 32.224 31.823 0.271 0.000 0.980 122 V HN 0.100 nan 8.190 nan 0.000 0.481 123 W N 5.517 126.892 121.300 0.125 0.000 2.311 123 W HA 0.494 5.170 4.660 0.027 0.000 0.310 123 W C 0.520 177.052 176.519 0.023 0.000 1.274 123 W CA -0.094 57.252 57.345 0.001 0.000 1.215 123 W CB 0.254 29.716 29.460 0.005 0.000 1.227 123 W HN 0.714 nan 8.180 nan 0.000 0.523 124 H N 0.089 119.181 119.070 0.037 0.000 2.961 124 H HA 0.314 4.884 4.556 0.024 0.000 0.371 124 H C -1.287 174.074 175.328 0.054 0.000 1.190 124 H CA -1.107 54.893 56.048 -0.079 0.000 1.138 124 H CB 1.034 30.379 29.762 -0.695 0.000 1.816 124 H HN 0.480 nan 8.280 nan 0.000 0.551 125 H N 1.779 120.930 119.070 0.136 0.000 2.629 125 H HA 0.279 4.853 4.556 0.030 0.000 0.357 125 H C -2.364 173.072 175.328 0.181 0.000 1.121 125 H CA -1.282 54.842 56.048 0.127 0.000 1.406 125 H CB 0.720 30.598 29.762 0.194 0.000 1.456 125 H HN 0.390 nan 8.280 nan 0.000 0.579 126 P HA -0.042 nan 4.420 nan 0.000 0.267 126 P C -0.022 177.195 177.300 -0.139 0.000 1.200 126 P CA -0.129 62.842 63.100 -0.214 0.000 0.772 126 P CB 0.510 32.050 31.700 -0.266 0.000 0.855 127 L N 3.667 124.816 121.223 -0.122 0.000 2.543 127 L HA 0.120 4.476 4.340 0.026 0.000 0.285 127 L C -0.135 176.713 176.870 -0.036 0.000 1.236 127 L CA 0.773 55.426 54.840 -0.311 0.000 0.871 127 L CB -0.472 41.219 42.059 -0.614 0.000 1.121 127 L HN 0.458 nan 8.230 nan 0.000 0.501 128 F N 2.320 122.175 119.950 -0.158 0.000 2.672 128 F HA 0.685 5.226 4.527 0.023 0.000 0.311 128 F C -0.622 175.271 175.800 0.154 0.000 1.113 128 F CA -1.037 56.982 58.000 0.032 0.000 0.996 128 F CB 0.487 39.568 39.000 0.135 0.000 1.286 128 F HN 0.467 nan 8.300 nan 0.000 0.441 129 A N 2.832 125.873 122.820 0.369 0.000 2.259 129 A HA 0.570 4.906 4.320 0.026 0.000 0.278 129 A C -1.466 176.464 177.584 0.578 0.000 1.107 129 A CA -0.551 51.719 52.037 0.388 0.000 0.828 129 A CB 0.818 20.002 19.000 0.307 0.000 1.111 129 A HN 0.997 nan 8.150 nan 0.000 0.498 130 W N 0.556 121.992 121.300 0.227 0.000 2.600 130 W HA 0.350 5.024 4.660 0.022 0.000 0.325 130 W C -0.260 176.339 176.519 0.133 0.000 1.034 130 W CA -0.437 57.042 57.345 0.224 0.000 1.226 130 W CB 1.400 30.980 29.460 0.199 0.000 1.379 130 W HN 0.993 nan 8.180 nan 0.000 0.466 131 Q N 1.118 120.741 119.800 -0.294 0.000 2.540 131 Q HA -0.272 4.084 4.340 0.026 0.000 0.186 131 Q C 0.120 176.074 176.000 -0.077 0.000 2.876 131 Q CA 2.030 57.692 55.803 -0.235 0.000 0.213 131 Q CB -1.171 27.476 28.738 -0.151 0.000 0.199 131 Q HN 0.770 nan 8.270 nan 0.000 0.403 132 R N 0.313 120.817 120.500 0.007 0.000 2.836 132 R HA 0.659 5.014 4.340 0.026 0.000 0.269 132 R C -0.044 176.285 176.300 0.048 0.000 1.010 132 R CA -0.474 55.635 56.100 0.015 0.000 0.930 132 R CB 0.944 31.243 30.300 -0.002 0.000 1.218 132 R HN 0.002 nan 8.270 nan 0.000 0.473 133 V N 1.263 121.199 119.914 0.037 0.000 2.843 133 V HA 0.107 4.243 4.120 0.026 0.000 0.305 133 V C 0.185 176.288 176.094 0.016 0.000 1.120 133 V CA 0.695 63.023 62.300 0.046 0.000 1.254 133 V CB 0.421 32.262 31.823 0.030 0.000 0.901 133 V HN 0.850 nan 8.190 nan 0.000 0.503 134 T N 3.102 117.668 114.554 0.021 0.000 2.933 134 T HA 0.332 4.698 4.350 0.026 0.000 0.305 134 T C -1.063 173.554 174.700 -0.138 0.000 1.092 134 T CA -0.637 61.389 62.100 -0.123 0.000 1.008 134 T CB 1.635 70.357 68.868 -0.243 0.000 1.102 134 T HN 0.692 nan 8.240 nan 0.000 0.469 135 D N 1.400 121.656 120.400 -0.241 0.000 2.198 135 D HA 0.563 5.219 4.640 0.026 0.000 0.245 135 D C -0.951 175.165 176.300 -0.307 0.000 1.079 135 D CA 0.013 53.930 54.000 -0.137 0.000 0.854 135 D CB 0.651 41.397 40.800 -0.090 0.000 1.148 135 D HN 0.279 nan 8.370 nan 0.000 0.456 136 F N 1.531 121.449 119.950 -0.055 0.000 2.493 136 F HA 0.307 4.843 4.527 0.016 0.000 0.329 136 F C -0.097 175.723 175.800 0.032 0.000 1.126 136 F CA -1.173 56.800 58.000 -0.045 0.000 0.937 136 F CB 1.432 40.404 39.000 -0.047 0.000 1.146 136 F HN 0.102 nan 8.300 nan 0.000 0.442 137 L N 3.823 125.143 121.223 0.161 0.000 2.319 137 L HA 0.498 4.854 4.340 0.026 0.000 0.280 137 L C -0.150 176.766 176.870 0.077 0.000 1.099 137 L CA 0.567 55.459 54.840 0.086 0.000 0.828 137 L CB 0.551 42.623 42.059 0.023 0.000 1.150 137 L HN 0.597 nan 8.230 nan 0.000 0.442 138 T N 6.214 120.776 114.554 0.013 0.000 2.888 138 T HA 0.623 4.989 4.350 0.026 0.000 0.284 138 T C -0.229 174.371 174.700 -0.168 0.000 1.017 138 T CA -0.207 61.794 62.100 -0.166 0.000 1.022 138 T CB 1.212 69.983 68.868 -0.162 0.000 1.013 138 T HN 0.444 nan 8.240 nan 0.000 0.465 139 I N 3.850 124.270 120.570 -0.250 0.000 2.542 139 I HA 0.354 4.540 4.170 0.026 0.000 0.278 139 I C -0.978 175.023 176.117 -0.193 0.000 1.069 139 I CA -0.605 60.595 61.300 -0.167 0.000 1.100 139 I CB 0.955 38.881 38.000 -0.124 0.000 1.204 139 I HN 0.714 nan 8.210 nan 0.000 0.470 140 D N 3.872 124.173 120.400 -0.164 0.000 2.838 140 D HA 0.247 4.903 4.640 0.026 0.000 0.334 140 D C 0.491 176.731 176.300 -0.100 0.000 1.315 140 D CA -0.827 53.079 54.000 -0.157 0.000 0.917 140 D CB 1.074 41.725 40.800 -0.247 0.000 1.435 140 D HN 0.162 nan 8.370 nan 0.000 0.517 141 R N -0.347 120.101 120.500 -0.088 0.000 2.080 141 R HA 0.175 4.531 4.340 0.026 0.000 0.222 141 R C 1.380 177.659 176.300 -0.036 0.000 1.107 141 R CA 1.266 57.339 56.100 -0.046 0.000 0.980 141 R CB -0.870 29.415 30.300 -0.025 0.000 0.879 141 R HN 0.749 nan 8.270 nan 0.000 0.439 142 G N 0.180 108.951 108.800 -0.048 0.000 2.321 142 G HA2 -0.261 3.715 3.960 0.026 0.000 0.287 142 G HA3 -0.261 3.715 3.960 0.026 0.000 0.287 142 G C 0.231 175.144 174.900 0.021 0.000 1.018 142 G CA 0.500 45.592 45.100 -0.012 0.000 0.855 142 G HN 0.664 nan 8.290 nan 0.000 0.507 143 G N -1.354 107.464 108.800 0.030 0.000 2.714 143 G HA2 0.791 4.766 3.960 0.026 0.000 0.197 143 G HA3 0.791 4.766 3.960 0.026 0.000 0.197 143 G C 0.164 175.089 174.900 0.042 0.000 1.449 143 G CA 0.577 45.695 45.100 0.030 0.000 1.065 143 G HN 1.092 nan 8.290 nan 0.000 0.575 148 D N 2.341 122.604 120.400 -0.228 0.000 2.412 148 D HA 0.481 5.137 4.640 0.026 0.000 0.224 148 D C -0.236 176.041 176.300 -0.039 0.000 1.093 148 D CA 0.334 54.259 54.000 -0.126 0.000 0.850 148 D CB 1.290 41.987 40.800 -0.171 0.000 1.046 148 D HN 0.463 nan 8.370 nan 0.000 0.507 149 V N 0.112 120.061 119.914 0.059 0.000 2.532 149 V HA 0.684 4.819 4.120 0.026 0.000 0.295 149 V C -0.006 176.204 176.094 0.194 0.000 1.041 149 V CA -0.512 61.863 62.300 0.125 0.000 0.926 149 V CB 2.428 34.282 31.823 0.052 0.000 0.992 149 V HN 0.219 nan 8.190 nan 0.000 0.457 150 E N 1.908 122.230 120.200 0.203 0.000 2.331 150 E HA 0.448 4.814 4.350 0.026 0.000 0.275 150 E C -0.916 175.681 176.600 -0.005 0.000 0.895 150 E CA -0.357 56.069 56.400 0.043 0.000 0.753 150 E CB 2.365 31.953 29.700 -0.188 0.000 1.216 150 E HN 0.898 nan 8.360 nan 0.000 0.434 151 S N 2.419 118.109 115.700 -0.017 0.000 2.601 151 S HA 0.719 5.205 4.470 0.026 0.000 0.271 151 S C 0.126 174.698 174.600 -0.046 0.000 1.305 151 S CA -0.487 57.715 58.200 0.004 0.000 1.022 151 S CB 0.199 63.408 63.200 0.015 0.000 0.940 151 S HN 0.439 nan 8.310 nan 0.000 0.525 152 I N 0.018 120.579 120.570 -0.016 0.000 3.006 152 I HA 0.600 4.786 4.170 0.026 0.000 0.306 152 I C -2.793 173.316 176.117 -0.014 0.000 1.250 152 I CA -2.857 58.416 61.300 -0.045 0.000 0.996 152 I CB 2.088 40.047 38.000 -0.068 0.000 1.261 152 I HN 0.382 nan 8.210 nan 0.000 0.442 153 P HA -0.000 nan 4.420 nan 0.000 0.262 153 P C -0.274 177.021 177.300 -0.009 0.000 1.199 153 P CA 0.311 63.398 63.100 -0.022 0.000 0.763 153 P CB 0.499 32.179 31.700 -0.032 0.000 0.790 154 E N 2.239 122.442 120.200 0.005 0.000 2.829 154 E HA -0.173 4.192 4.350 0.026 0.000 0.264 154 E C -0.344 176.252 176.600 -0.007 0.000 0.922 154 E CA 0.777 57.189 56.400 0.021 0.000 0.960 154 E CB 0.295 30.000 29.700 0.007 0.000 0.918 154 E HN 0.328 nan 8.360 nan 0.000 0.497 155 Q N 2.591 122.381 119.800 -0.016 0.000 2.340 155 Q HA 0.215 4.570 4.340 0.026 0.000 0.268 155 Q C -1.404 174.568 176.000 -0.047 0.000 1.031 155 Q CA -0.484 55.291 55.803 -0.046 0.000 0.804 155 Q CB 1.684 30.378 28.738 -0.073 0.000 1.286 155 Q HN 0.487 nan 8.270 nan 0.000 0.448 156 E N 4.067 124.241 120.200 -0.043 0.000 2.092 156 E HA 0.262 4.628 4.350 0.026 0.000 0.271 156 E C -1.036 175.533 176.600 -0.051 0.000 0.919 156 E CA -0.727 55.656 56.400 -0.028 0.000 0.760 156 E CB 0.638 30.332 29.700 -0.010 0.000 1.106 156 E HN 0.501 nan 8.360 nan 0.000 0.408 157 L N 4.058 125.250 121.223 -0.052 0.000 2.416 157 L HA 0.138 4.494 4.340 0.026 0.000 0.272 157 L C -0.371 176.413 176.870 -0.143 0.000 1.161 157 L CA 0.235 54.995 54.840 -0.133 0.000 0.845 157 L CB 0.721 42.711 42.059 -0.116 0.000 1.119 157 L HN 0.645 nan 8.230 nan 0.000 0.464 158 C N 2.677 121.789 119.300 -0.313 0.000 2.802 158 C HA 0.637 5.113 4.460 0.026 0.000 0.307 158 C C -0.568 174.104 174.990 -0.530 0.000 1.222 158 C CA -0.989 57.889 59.018 -0.235 0.000 1.580 158 C CB 1.395 29.082 27.740 -0.088 0.000 2.119 158 C HN 0.475 nan 8.230 nan 0.000 0.479 159 F N 1.978 121.951 119.950 0.037 0.000 2.449 159 F HA 0.743 5.285 4.527 0.025 0.000 0.342 159 F C 0.497 176.310 175.800 0.021 0.000 1.127 159 F CA -0.003 58.016 58.000 0.031 0.000 0.975 159 F CB 1.183 40.225 39.000 0.070 0.000 1.146 159 F HN 0.889 nan 8.300 nan 0.000 0.444 160 A N 0.000 122.887 122.820 0.111 0.000 2.254 160 A HA 0.000 4.336 4.320 0.026 0.000 0.244 160 A CA 0.000 52.081 52.037 0.074 0.000 0.836 160 A CB 0.000 19.026 19.000 0.043 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486