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 2qlp_1_E DATA FIRST_RESID 1 DATA SEQUENCE MLLSDRDLRA EISSGRLGID PFDDTLVQPS SIDVRLDCLF RVFNNTRYTH DATA SEQUENCE IDPAKQQDEL TSLVQPVDGE PFVLHPGEFV LGSTLELFTL PDNLAGRLEG DATA SEQUENCE KSSLGRLGLL THSTAGFIDP GFSGHITLEL SNVANLPITL WPGMKIGQLC DATA SEQUENCE MLRLTSPSE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 L N 5.025 126.251 121.223 0.005 0.000 2.281 2 L HA 0.490 4.825 4.340 -0.009 0.000 0.285 2 L C -0.649 176.222 176.870 0.001 0.000 1.074 2 L CA 0.064 54.905 54.840 0.001 0.000 0.817 2 L CB 1.098 43.159 42.059 0.003 0.000 1.168 2 L HN 0.662 nan 8.230 nan 0.000 0.434 3 L N 4.052 125.273 121.223 -0.003 0.000 2.499 3 L HA 0.121 4.456 4.340 -0.009 0.000 0.273 3 L C 0.836 177.709 176.870 0.005 0.000 1.195 3 L CA -0.003 54.837 54.840 -0.000 0.000 0.882 3 L CB 0.686 42.743 42.059 -0.004 0.000 1.133 3 L HN 0.840 nan 8.230 nan 0.000 0.483 4 S N 0.636 116.341 115.700 0.008 0.000 2.645 4 S HA 0.106 4.570 4.470 -0.009 0.000 0.266 4 S C 0.824 175.435 174.600 0.018 0.000 1.258 4 S CA -0.369 57.838 58.200 0.013 0.000 0.990 4 S CB 1.297 64.504 63.200 0.012 0.000 0.967 4 S HN 0.697 nan 8.310 nan 0.000 0.556 5 D N 1.280 121.695 120.400 0.025 0.000 2.133 5 D HA -0.298 4.337 4.640 -0.009 0.000 0.192 5 D C 1.813 178.132 176.300 0.033 0.000 1.001 5 D CA 1.868 55.890 54.000 0.036 0.000 0.844 5 D CB -0.511 40.312 40.800 0.038 0.000 0.944 5 D HN 0.728 nan 8.370 nan 0.000 0.447 6 R N 0.729 121.244 120.500 0.024 0.000 2.096 6 R HA -0.135 4.200 4.340 -0.009 0.000 0.235 6 R C 1.507 177.814 176.300 0.011 0.000 1.127 6 R CA 1.767 57.878 56.100 0.019 0.000 0.968 6 R CB -0.177 30.131 30.300 0.014 0.000 0.861 6 R HN 0.143 nan 8.270 nan 0.000 0.440 7 D N 0.320 120.725 120.400 0.008 0.000 2.183 7 D HA -0.102 4.533 4.640 -0.009 0.000 0.203 7 D C 1.994 178.291 176.300 -0.005 0.000 0.969 7 D CA 0.902 54.902 54.000 0.000 0.000 0.842 7 D CB 0.077 40.877 40.800 0.000 0.000 0.957 7 D HN 0.259 nan 8.370 nan 0.000 0.484 8 L N 0.928 122.154 121.223 0.004 0.000 2.017 8 L HA -0.159 4.176 4.340 -0.009 0.000 0.208 8 L C 2.606 179.462 176.870 -0.024 0.000 1.073 8 L CA 1.356 56.197 54.840 0.001 0.000 0.745 8 L CB -0.177 41.901 42.059 0.032 0.000 0.894 8 L HN -0.105 nan 8.230 nan 0.000 0.432 9 R N -0.605 119.892 120.500 -0.005 0.000 2.092 9 R HA -0.107 4.227 4.340 -0.009 0.000 0.231 9 R C 2.368 178.638 176.300 -0.050 0.000 1.119 9 R CA 1.153 57.238 56.100 -0.025 0.000 0.970 9 R CB -0.581 29.737 30.300 0.029 0.000 0.864 9 R HN 0.376 nan 8.270 nan 0.000 0.440 10 A N 1.546 124.348 122.820 -0.030 0.000 1.877 10 A HA -0.169 4.145 4.320 -0.009 0.000 0.216 10 A C 1.929 179.484 177.584 -0.048 0.000 1.186 10 A CA 1.260 53.278 52.037 -0.032 0.000 0.620 10 A CB -0.228 18.761 19.000 -0.018 0.000 0.822 10 A HN 0.137 nan 8.150 nan 0.000 0.443 11 E N -0.016 120.155 120.200 -0.049 0.000 2.110 11 E HA -0.155 4.190 4.350 -0.009 0.000 0.193 11 E C 1.967 178.513 176.600 -0.090 0.000 0.988 11 E CA 1.164 57.532 56.400 -0.055 0.000 0.804 11 E CB -0.390 29.286 29.700 -0.040 0.000 0.745 11 E HN 0.754 nan 8.360 nan 0.000 0.458 12 I N 1.090 121.576 120.570 -0.140 0.000 2.233 12 I HA -0.203 3.961 4.170 -0.009 0.000 0.243 12 I C 2.432 178.422 176.117 -0.211 0.000 1.093 12 I CA 1.229 62.385 61.300 -0.241 0.000 1.380 12 I CB -0.339 37.382 38.000 -0.466 0.000 1.067 12 I HN 0.028 nan 8.210 nan 0.000 0.413 13 S N -0.028 115.573 115.700 -0.165 0.000 2.547 13 S HA -0.106 4.359 4.470 -0.009 0.000 0.235 13 S C 1.783 176.338 174.600 -0.074 0.000 0.980 13 S CA 1.071 59.206 58.200 -0.108 0.000 0.941 13 S CB -0.491 62.670 63.200 -0.064 0.000 0.763 13 S HN 0.528 nan 8.310 nan 0.000 0.532 14 S N -0.765 114.891 115.700 -0.072 0.000 2.539 14 S HA 0.514 4.979 4.470 -0.009 0.000 0.221 14 S C 1.546 176.115 174.600 -0.052 0.000 0.987 14 S CA 0.498 58.667 58.200 -0.051 0.000 0.929 14 S CB -0.198 62.977 63.200 -0.041 0.000 0.832 14 S HN 1.424 nan 8.310 nan 0.000 0.492 15 G N 2.173 110.931 108.800 -0.071 0.000 2.179 15 G HA2 -0.311 3.644 3.960 -0.009 0.000 0.260 15 G HA3 -0.311 3.644 3.960 -0.009 0.000 0.260 15 G C 1.000 175.869 174.900 -0.052 0.000 0.977 15 G CA 0.370 45.431 45.100 -0.065 0.000 0.641 15 G HN 0.533 nan 8.290 nan 0.000 0.533 16 R N -1.031 119.441 120.500 -0.046 0.000 2.189 16 R HA 0.216 4.551 4.340 -0.009 0.000 0.218 16 R C 0.806 177.090 176.300 -0.026 0.000 1.074 16 R CA 0.939 57.020 56.100 -0.031 0.000 0.991 16 R CB 0.085 30.370 30.300 -0.025 0.000 0.883 16 R HN 0.424 nan 8.270 nan 0.000 0.457 17 L N 0.529 121.727 121.223 -0.041 0.000 2.319 17 L HA 0.454 4.789 4.340 -0.009 0.000 0.281 17 L C -0.479 176.358 176.870 -0.054 0.000 1.005 17 L CA -0.463 54.363 54.840 -0.023 0.000 0.828 17 L CB 1.699 43.746 42.059 -0.021 0.000 1.227 17 L HN -0.043 nan 8.230 nan 0.000 0.415 18 G N 6.428 115.213 108.800 -0.024 0.000 2.325 18 G HA2 0.601 4.555 3.960 -0.009 0.000 0.298 18 G HA3 0.601 4.555 3.960 -0.009 0.000 0.298 18 G C -0.747 174.077 174.900 -0.127 0.000 1.134 18 G CA -0.315 44.742 45.100 -0.071 0.000 0.876 18 G HN 0.592 nan 8.290 nan 0.000 0.452 19 I N 2.341 122.788 120.570 -0.205 0.000 2.497 19 I HA 0.264 4.429 4.170 -0.009 0.000 0.284 19 I C -1.579 174.419 176.117 -0.199 0.000 1.060 19 I CA -0.702 60.396 61.300 -0.337 0.000 1.071 19 I CB 2.429 40.274 38.000 -0.259 0.000 1.216 19 I HN 0.384 nan 8.210 nan 0.000 0.442 20 D N 8.881 129.134 120.400 -0.244 0.000 2.686 20 D HA 0.481 5.115 4.640 -0.009 0.000 0.249 20 D C -2.860 173.361 176.300 -0.132 0.000 1.260 20 D CA -1.819 52.105 54.000 -0.127 0.000 0.910 20 D CB 2.882 43.618 40.800 -0.107 0.000 1.323 20 D HN 0.050 nan 8.370 nan 0.000 0.561 21 P HA 0.326 nan 4.420 nan 0.000 0.288 21 P C -0.983 176.330 177.300 0.022 0.000 1.267 21 P CA -0.622 62.468 63.100 -0.016 0.000 0.815 21 P CB 0.490 32.182 31.700 -0.013 0.000 0.989 22 F N 2.526 122.420 119.950 -0.093 0.000 2.404 22 F HA 0.510 5.032 4.527 -0.009 0.000 0.339 22 F C -0.390 175.382 175.800 -0.048 0.000 1.105 22 F CA -0.519 57.432 58.000 -0.082 0.000 1.087 22 F CB 0.901 39.857 39.000 -0.073 0.000 1.143 22 F HN 0.176 nan 8.300 nan 0.000 0.491 23 D N 3.968 123.809 120.400 -0.931 0.000 2.686 23 D HA 0.145 4.780 4.640 -0.009 0.000 0.249 23 D C -0.009 175.664 176.300 -1.045 0.000 1.260 23 D CA -0.336 53.184 54.000 -0.800 0.000 0.910 23 D CB 1.383 41.976 40.800 -0.346 0.000 1.323 23 D HN 0.660 nan 8.370 nan 0.000 0.561 24 D N 1.405 121.243 120.400 -0.936 0.000 2.263 24 D HA -0.142 4.492 4.640 -0.009 0.000 0.208 24 D C 1.619 177.794 176.300 -0.209 0.000 0.971 24 D CA 1.804 55.508 54.000 -0.494 0.000 0.867 24 D CB 0.522 41.241 40.800 -0.135 0.000 0.929 24 D HN 0.518 nan 8.370 nan 0.000 0.492 25 T N -1.927 112.507 114.554 -0.200 0.000 3.072 25 T HA -0.061 4.284 4.350 -0.009 0.000 0.266 25 T C 1.590 176.245 174.700 -0.075 0.000 1.127 25 T CA 0.195 62.234 62.100 -0.101 0.000 1.107 25 T CB -0.041 68.775 68.868 -0.087 0.000 0.910 25 T HN 0.020 nan 8.240 nan 0.000 0.513 26 L N 1.182 122.341 121.223 -0.106 0.000 2.418 26 L HA 0.323 4.658 4.340 -0.009 0.000 0.218 26 L C 0.869 177.750 176.870 0.019 0.000 1.125 26 L CA -0.015 54.801 54.840 -0.040 0.000 0.835 26 L CB -0.530 41.500 42.059 -0.048 0.000 0.953 26 L HN 0.171 nan 8.230 nan 0.000 0.454 27 V N 1.611 121.547 119.914 0.037 0.000 2.540 27 V HA 0.015 4.130 4.120 -0.009 0.000 0.297 27 V C 0.569 176.694 176.094 0.051 0.000 1.024 27 V CA -0.201 62.149 62.300 0.083 0.000 1.105 27 V CB 0.380 32.278 31.823 0.125 0.000 0.938 27 V HN 0.283 nan 8.190 nan 0.000 0.482 28 Q N 5.853 125.683 119.800 0.050 0.000 2.252 28 Q HA 0.394 4.729 4.340 -0.009 0.000 0.256 28 Q C -1.594 174.425 176.000 0.033 0.000 1.020 28 Q CA -2.173 53.651 55.803 0.035 0.000 0.913 28 Q CB 0.489 29.245 28.738 0.031 0.000 1.286 28 Q HN 0.273 nan 8.270 nan 0.000 0.480 29 P HA -0.166 nan 4.420 nan 0.000 0.216 29 P C 0.382 177.695 177.300 0.021 0.000 1.154 29 P CA 1.877 64.990 63.100 0.022 0.000 0.865 29 P CB 0.234 31.944 31.700 0.018 0.000 0.789 30 S N -3.152 112.560 115.700 0.020 0.000 2.694 30 S HA 0.531 4.996 4.470 -0.009 0.000 0.232 30 S C -0.101 174.507 174.600 0.013 0.000 1.017 30 S CA -0.107 58.102 58.200 0.016 0.000 1.139 30 S CB -0.504 62.703 63.200 0.011 0.000 1.247 30 S HN 0.233 nan 8.310 nan 0.000 0.452 31 S N 0.487 116.200 115.700 0.022 0.000 2.660 31 S HA 0.669 5.134 4.470 -0.009 0.000 0.264 31 S C -1.696 172.933 174.600 0.049 0.000 1.131 31 S CA -0.997 57.216 58.200 0.021 0.000 0.846 31 S CB 0.761 63.965 63.200 0.007 0.000 1.151 31 S HN 0.738 nan 8.310 nan 0.000 0.486 32 I N 1.027 121.633 120.570 0.060 0.000 2.569 32 I HA 0.438 4.603 4.170 -0.009 0.000 0.290 32 I C -1.541 174.633 176.117 0.095 0.000 1.088 32 I CA -0.519 60.843 61.300 0.104 0.000 1.047 32 I CB 1.830 39.939 38.000 0.181 0.000 1.237 32 I HN 0.730 nan 8.210 nan 0.000 0.421 33 D N 6.095 126.544 120.400 0.083 0.000 2.399 33 D HA 0.313 4.948 4.640 -0.009 0.000 0.241 33 D C -0.265 176.102 176.300 0.112 0.000 1.133 33 D CA 0.359 54.404 54.000 0.075 0.000 0.890 33 D CB 1.552 42.382 40.800 0.051 0.000 1.201 33 D HN 0.315 nan 8.370 nan 0.000 0.432 34 V N -0.227 119.753 119.914 0.110 0.000 3.046 34 V HA 0.719 4.834 4.120 -0.009 0.000 0.316 34 V C -0.073 176.084 176.094 0.106 0.000 1.104 34 V CA -1.056 61.332 62.300 0.147 0.000 1.006 34 V CB 2.176 34.109 31.823 0.183 0.000 1.058 34 V HN 0.356 nan 8.190 nan 0.000 0.440 35 R N 0.851 121.415 120.500 0.107 0.000 2.854 35 R HA 0.701 5.036 4.340 -0.009 0.000 0.271 35 R C -1.358 174.990 176.300 0.079 0.000 0.996 35 R CA -0.970 55.181 56.100 0.084 0.000 0.961 35 R CB 2.059 32.398 30.300 0.066 0.000 1.182 35 R HN 0.723 nan 8.270 nan 0.000 0.479 36 L N 1.674 122.941 121.223 0.073 0.000 2.319 36 L HA 0.201 4.536 4.340 -0.009 0.000 0.280 36 L C -0.287 176.579 176.870 -0.006 0.000 1.099 36 L CA 0.225 55.090 54.840 0.043 0.000 0.828 36 L CB 0.693 42.806 42.059 0.090 0.000 1.150 36 L HN 0.495 nan 8.230 nan 0.000 0.442 37 D N 2.128 122.469 120.400 -0.099 0.000 2.411 37 D HA 0.144 4.778 4.640 -0.009 0.000 0.251 37 D C 0.757 176.869 176.300 -0.314 0.000 1.201 37 D CA 0.086 53.981 54.000 -0.175 0.000 0.996 37 D CB 1.017 41.678 40.800 -0.233 0.000 1.101 37 D HN 0.751 nan 8.370 nan 0.000 0.504 38 C N 0.192 119.327 119.300 -0.275 0.000 2.906 38 C HA 0.483 4.938 4.460 -0.009 0.000 0.274 38 C C 0.470 175.229 174.990 -0.385 0.000 1.257 38 C CA -0.792 58.091 59.018 -0.226 0.000 1.695 38 C CB -1.516 26.216 27.740 -0.013 0.000 1.958 38 C HN 0.272 nan 8.230 nan 0.000 0.619 39 L N 1.365 122.238 121.223 -0.584 0.000 2.309 39 L HA 0.686 5.021 4.340 -0.009 0.000 0.282 39 L C -0.729 175.651 176.870 -0.816 0.000 1.036 39 L CA -0.225 54.337 54.840 -0.463 0.000 0.806 39 L CB 1.294 43.194 42.059 -0.265 0.000 1.220 39 L HN 0.119 nan 8.230 nan 0.000 0.429 40 F N 0.870 120.711 119.950 -0.182 0.000 2.588 40 F HA 0.599 5.120 4.527 -0.009 0.000 0.314 40 F C -0.100 175.590 175.800 -0.182 0.000 1.069 40 F CA -0.864 56.969 58.000 -0.279 0.000 0.931 40 F CB 1.795 40.443 39.000 -0.587 0.000 1.260 40 F HN 0.252 nan 8.300 nan 0.000 0.465 41 R N 1.374 121.861 120.500 -0.021 0.000 2.445 41 R HA 0.773 5.108 4.340 -0.009 0.000 0.308 41 R C -1.190 175.047 176.300 -0.104 0.000 0.961 41 R CA -1.032 55.010 56.100 -0.097 0.000 0.862 41 R CB 2.185 32.358 30.300 -0.212 0.000 1.144 41 R HN 0.541 nan 8.270 nan 0.000 0.447 42 V N -0.434 119.443 119.914 -0.062 0.000 2.881 42 V HA 0.638 4.753 4.120 -0.009 0.000 0.316 42 V C -0.633 175.405 176.094 -0.092 0.000 1.070 42 V CA -1.040 61.285 62.300 0.040 0.000 0.976 42 V CB 1.354 33.282 31.823 0.175 0.000 1.038 42 V HN 0.448 nan 8.190 nan 0.000 0.446 43 F N 1.896 121.904 119.950 0.097 0.000 2.411 43 F HA 0.478 5.002 4.527 -0.006 0.000 0.350 43 F C 1.000 176.852 175.800 0.087 0.000 1.114 43 F CA -0.622 57.428 58.000 0.084 0.000 1.135 43 F CB 0.874 39.932 39.000 0.097 0.000 1.120 43 F HN 0.471 nan 8.300 nan 0.000 0.495 44 N N 3.824 122.653 118.700 0.214 0.000 2.968 44 N HA -0.017 4.718 4.740 -0.009 0.000 0.271 44 N C 0.601 176.265 175.510 0.256 0.000 1.174 44 N CA -0.027 53.142 53.050 0.199 0.000 1.096 44 N CB 0.035 38.630 38.487 0.179 0.000 1.403 44 N HN 0.564 nan 8.380 nan 0.000 0.522 45 N N -0.364 118.465 118.700 0.215 0.000 2.461 45 N HA -0.095 4.640 4.740 -0.009 0.000 0.188 45 N C 1.071 176.673 175.510 0.154 0.000 1.134 45 N CA 0.361 53.530 53.050 0.199 0.000 0.878 45 N CB -0.211 38.365 38.487 0.147 0.000 0.972 45 N HN 0.253 nan 8.380 nan 0.000 0.456 46 T N -2.708 111.920 114.554 0.125 0.000 3.100 46 T HA 0.204 4.549 4.350 -0.009 0.000 0.253 46 T C 1.487 176.210 174.700 0.039 0.000 1.118 46 T CA 0.053 62.196 62.100 0.071 0.000 1.058 46 T CB 0.016 68.913 68.868 0.048 0.000 0.953 46 T HN 0.127 nan 8.240 nan 0.000 0.515 47 R N -0.882 119.644 120.500 0.044 0.000 2.404 47 R HA 0.294 4.629 4.340 -0.009 0.000 0.237 47 R C -0.735 175.387 176.300 -0.296 0.000 0.907 47 R CA -0.033 55.989 56.100 -0.130 0.000 1.063 47 R CB 0.554 30.736 30.300 -0.197 0.000 1.134 47 R HN 0.412 nan 8.270 nan 0.000 0.529 48 Y N -0.496 119.809 120.300 0.008 0.000 2.446 48 Y HA 0.121 4.666 4.550 -0.009 0.000 0.345 48 Y C 1.531 177.427 175.900 -0.006 0.000 0.984 48 Y CA -0.726 57.360 58.100 -0.023 0.000 1.058 48 Y CB 1.973 40.413 38.460 -0.033 0.000 1.220 48 Y HN -0.065 nan 8.280 nan 0.000 0.455 49 T N -2.279 112.355 114.554 0.134 0.000 2.942 49 T HA 0.002 4.347 4.350 -0.009 0.000 0.265 49 T C 0.133 174.980 174.700 0.245 0.000 1.062 49 T CA 1.309 63.517 62.100 0.180 0.000 1.139 49 T CB -0.256 68.756 68.868 0.239 0.000 0.883 49 T HN 0.797 nan 8.240 nan 0.000 0.468 50 H N -0.791 118.359 119.070 0.133 0.000 2.987 50 H HA 0.477 5.029 4.556 -0.007 0.000 0.316 50 H C -1.849 173.514 175.328 0.059 0.000 1.380 50 H CA -1.481 54.610 56.048 0.073 0.000 1.160 50 H CB 0.358 30.146 29.762 0.044 0.000 1.865 50 H HN 0.145 nan 8.280 nan 0.000 0.521 51 I N 1.328 121.941 120.570 0.072 0.000 2.396 51 I HA 0.200 4.365 4.170 -0.009 0.000 0.292 51 I C -0.127 176.075 176.117 0.142 0.000 0.999 51 I CA -0.082 61.222 61.300 0.007 0.000 1.310 51 I CB 0.970 38.964 38.000 -0.011 0.000 1.404 51 I HN 0.409 nan 8.210 nan 0.000 0.496 52 D N 7.483 127.938 120.400 0.090 0.000 2.469 52 D HA 0.338 4.973 4.640 -0.009 0.000 0.251 52 D C -1.969 174.368 176.300 0.062 0.000 1.173 52 D CA -2.232 51.842 54.000 0.124 0.000 0.882 52 D CB 2.138 43.036 40.800 0.164 0.000 1.129 52 D HN 0.119 nan 8.370 nan 0.000 0.549 53 P HA -0.048 nan 4.420 nan 0.000 0.219 53 P C 0.833 178.155 177.300 0.037 0.000 1.146 53 P CA 0.806 63.929 63.100 0.038 0.000 0.808 53 P CB 0.326 32.045 31.700 0.032 0.000 0.779 54 A N -1.371 121.474 122.820 0.042 0.000 2.169 54 A HA 0.001 4.315 4.320 -0.009 0.000 0.212 54 A C 0.996 178.603 177.584 0.040 0.000 1.153 54 A CA 0.708 52.768 52.037 0.038 0.000 0.756 54 A CB -0.407 18.616 19.000 0.037 0.000 0.813 54 A HN 0.156 nan 8.150 nan 0.000 0.471 55 K N -0.348 120.078 120.400 0.044 0.000 2.166 55 K HA 0.465 4.780 4.320 -0.009 0.000 0.245 55 K C -0.740 175.881 176.600 0.034 0.000 0.967 55 K CA -0.610 55.702 56.287 0.043 0.000 0.863 55 K CB 1.432 33.964 32.500 0.053 0.000 1.107 55 K HN 0.204 nan 8.250 nan 0.000 0.436 56 Q N 1.641 121.462 119.800 0.034 0.000 2.314 56 Q HA 0.112 4.447 4.340 -0.009 0.000 0.259 56 Q C -1.236 174.785 176.000 0.035 0.000 0.951 56 Q CA -0.182 55.638 55.803 0.029 0.000 0.909 56 Q CB 1.111 29.866 28.738 0.028 0.000 1.236 56 Q HN 0.339 nan 8.270 nan 0.000 0.444 57 Q N 3.284 123.093 119.800 0.015 0.000 2.508 57 Q HA 0.188 4.523 4.340 -0.009 0.000 0.247 57 Q C -0.822 175.183 176.000 0.008 0.000 1.047 57 Q CA -0.371 55.439 55.803 0.013 0.000 0.783 57 Q CB 1.208 29.870 28.738 -0.127 0.000 1.172 57 Q HN 0.663 nan 8.270 nan 0.000 0.515 58 D N 0.983 121.425 120.400 0.069 0.000 2.349 58 D HA -0.046 4.589 4.640 -0.009 0.000 0.215 58 D C 0.602 176.942 176.300 0.068 0.000 1.016 58 D CA 0.615 54.643 54.000 0.048 0.000 0.870 58 D CB 0.680 41.506 40.800 0.043 0.000 0.917 58 D HN 0.419 nan 8.370 nan 0.000 0.524 59 E N 0.045 120.341 120.200 0.159 0.000 2.481 59 E HA 0.024 4.369 4.350 -0.009 0.000 0.198 59 E C 1.678 178.394 176.600 0.194 0.000 1.027 59 E CA -0.193 56.326 56.400 0.198 0.000 0.900 59 E CB 0.540 30.393 29.700 0.254 0.000 0.993 59 E HN 0.164 nan 8.360 nan 0.000 0.482 60 L N 1.705 122.914 121.223 -0.024 0.000 2.079 60 L HA -0.100 4.235 4.340 -0.009 0.000 0.210 60 L C 1.000 177.801 176.870 -0.115 0.000 1.081 60 L CA 1.518 56.230 54.840 -0.213 0.000 0.752 60 L CB -0.404 41.485 42.059 -0.283 0.000 0.896 60 L HN 0.052 nan 8.230 nan 0.000 0.433 61 T N -3.918 110.543 114.554 -0.155 0.000 2.924 61 T HA 0.681 5.026 4.350 -0.009 0.000 0.291 61 T C -0.147 174.486 174.700 -0.111 0.000 1.045 61 T CA -0.704 61.247 62.100 -0.248 0.000 1.015 61 T CB 1.800 70.437 68.868 -0.386 0.000 1.103 61 T HN 0.013 nan 8.240 nan 0.000 0.496 62 S N 0.986 116.628 115.700 -0.096 0.000 2.542 62 S HA 0.598 5.062 4.470 -0.009 0.000 0.293 62 S C -0.783 173.801 174.600 -0.026 0.000 1.089 62 S CA -0.868 57.312 58.200 -0.034 0.000 0.961 62 S CB 1.081 64.285 63.200 0.007 0.000 1.062 62 S HN 0.646 nan 8.310 nan 0.000 0.483 63 L N 3.106 124.324 121.223 -0.008 0.000 2.367 63 L HA 0.489 4.823 4.340 -0.009 0.000 0.275 63 L C -0.505 176.399 176.870 0.057 0.000 1.129 63 L CA 0.309 55.153 54.840 0.007 0.000 0.839 63 L CB 0.830 42.886 42.059 -0.005 0.000 1.133 63 L HN 0.408 nan 8.230 nan 0.000 0.453 64 V N 4.228 124.210 119.914 0.113 0.000 2.841 64 V HA 0.471 4.586 4.120 -0.009 0.000 0.310 64 V C -0.429 175.831 176.094 0.276 0.000 1.090 64 V CA -0.791 61.627 62.300 0.196 0.000 0.930 64 V CB 2.319 34.315 31.823 0.289 0.000 1.014 64 V HN 0.804 nan 8.190 nan 0.000 0.425 65 Q N 4.992 124.938 119.800 0.243 0.000 2.269 65 Q HA 0.480 4.815 4.340 -0.009 0.000 0.263 65 Q C -2.688 173.452 176.000 0.234 0.000 0.983 65 Q CA -1.468 54.493 55.803 0.262 0.000 0.777 65 Q CB 2.961 31.779 28.738 0.133 0.000 1.273 65 Q HN 0.621 nan 8.270 nan 0.000 0.440 66 P HA 0.024 nan 4.420 nan 0.000 0.271 66 P C -0.306 177.074 177.300 0.133 0.000 1.233 66 P CA -0.250 62.959 63.100 0.182 0.000 0.789 66 P CB 0.603 32.423 31.700 0.200 0.000 0.951 67 V N 0.475 120.442 119.914 0.089 0.000 3.133 67 V HA 0.080 4.195 4.120 -0.009 0.000 0.305 67 V C 0.761 176.913 176.094 0.097 0.000 1.084 67 V CA -0.433 61.914 62.300 0.078 0.000 1.089 67 V CB 0.022 31.877 31.823 0.054 0.000 1.073 67 V HN 0.506 nan 8.190 nan 0.000 0.477 68 D N 1.777 122.229 120.400 0.085 0.000 2.424 68 D HA 0.351 4.986 4.640 -0.009 0.000 0.244 68 D C 1.145 177.508 176.300 0.104 0.000 1.134 68 D CA 1.129 55.185 54.000 0.093 0.000 0.881 68 D CB 1.244 42.085 40.800 0.067 0.000 1.191 68 D HN 0.992 nan 8.370 nan 0.000 0.445 69 G N 2.653 111.534 108.800 0.135 0.000 2.336 69 G HA2 -0.271 3.683 3.960 -0.009 0.000 0.233 69 G HA3 -0.271 3.683 3.960 -0.009 0.000 0.233 69 G C 0.396 175.458 174.900 0.269 0.000 1.053 69 G CA -0.069 45.123 45.100 0.153 0.000 0.625 69 G HN 0.560 nan 8.290 nan 0.000 0.511 70 E N 1.851 122.184 120.200 0.222 0.000 2.314 70 E HA 0.528 4.873 4.350 -0.009 0.000 0.262 70 E C -2.195 174.496 176.600 0.151 0.000 1.093 70 E CA -1.393 55.127 56.400 0.199 0.000 0.908 70 E CB 1.642 31.394 29.700 0.086 0.000 1.091 70 E HN 0.305 nan 8.360 nan 0.000 0.425 71 P HA 0.241 nan 4.420 nan 0.000 0.289 71 P C -1.334 175.822 177.300 -0.241 0.000 1.302 71 P CA -0.618 62.251 63.100 -0.386 0.000 0.923 71 P CB 0.736 31.771 31.700 -1.109 0.000 1.238 72 F N 1.122 120.842 119.950 -0.384 0.000 2.424 72 F HA 0.290 4.812 4.527 -0.009 0.000 0.356 72 F C -0.262 175.289 175.800 -0.416 0.000 1.110 72 F CA -0.255 57.475 58.000 -0.451 0.000 1.161 72 F CB 0.690 39.187 39.000 -0.838 0.000 1.115 72 F HN -0.071 nan 8.300 nan 0.000 0.507 73 V N 8.076 127.645 119.914 -0.575 0.000 2.368 73 V HA 0.153 4.268 4.120 -0.009 0.000 0.266 73 V C -0.371 175.541 176.094 -0.303 0.000 1.045 73 V CA -0.642 61.416 62.300 -0.403 0.000 0.899 73 V CB 1.000 32.606 31.823 -0.361 0.000 1.006 73 V HN 0.555 nan 8.190 nan 0.000 0.470 74 L N 6.591 127.710 121.223 -0.173 0.000 2.259 74 L HA 0.456 4.790 4.340 -0.009 0.000 0.288 74 L C 0.177 176.985 176.870 -0.103 0.000 1.051 74 L CA 0.272 55.097 54.840 -0.026 0.000 0.824 74 L CB 0.101 42.186 42.059 0.043 0.000 1.206 74 L HN 0.571 nan 8.230 nan 0.000 0.429 75 H N 4.944 123.998 119.070 -0.027 0.000 2.551 75 H HA 0.309 4.859 4.556 -0.009 0.000 0.358 75 H C -2.203 173.130 175.328 0.008 0.000 1.151 75 H CA -1.588 54.448 56.048 -0.021 0.000 1.374 75 H CB 0.952 30.694 29.762 -0.033 0.000 1.473 75 H HN 0.447 nan 8.280 nan 0.000 0.574 76 P HA -0.013 nan 4.420 nan 0.000 0.265 76 P C 0.910 178.261 177.300 0.086 0.000 1.193 76 P CA 1.048 64.196 63.100 0.079 0.000 0.765 76 P CB 0.411 32.146 31.700 0.058 0.000 0.823 77 G N 1.298 110.143 108.800 0.076 0.000 2.225 77 G HA2 -0.192 3.763 3.960 -0.009 0.000 0.254 77 G HA3 -0.192 3.763 3.960 -0.009 0.000 0.254 77 G C 0.100 175.055 174.900 0.092 0.000 0.988 77 G CA -0.295 44.844 45.100 0.065 0.000 0.625 77 G HN 0.529 nan 8.290 nan 0.000 0.527 78 E N -0.321 119.955 120.200 0.127 0.000 2.343 78 E HA 0.588 4.933 4.350 -0.009 0.000 0.269 78 E C -0.931 175.813 176.600 0.239 0.000 1.047 78 E CA -0.547 55.953 56.400 0.167 0.000 0.874 78 E CB 1.478 31.279 29.700 0.170 0.000 1.033 78 E HN 0.214 nan 8.360 nan 0.000 0.409 79 F N 2.314 122.310 119.950 0.076 0.000 2.477 79 F HA 0.356 4.880 4.527 -0.005 0.000 0.335 79 F C -0.738 175.203 175.800 0.235 0.000 1.130 79 F CA -0.942 57.106 58.000 0.080 0.000 0.948 79 F CB 1.141 40.103 39.000 -0.064 0.000 1.154 79 F HN 0.157 nan 8.300 nan 0.000 0.439 80 V N 5.806 125.542 119.914 -0.297 0.000 2.925 80 V HA 0.665 4.780 4.120 -0.009 0.000 0.311 80 V C -1.666 174.216 176.094 -0.353 0.000 1.104 80 V CA -0.992 61.210 62.300 -0.164 0.000 0.954 80 V CB 2.013 33.807 31.823 -0.048 0.000 1.022 80 V HN 0.720 nan 8.190 nan 0.000 0.427 81 L N 4.321 125.428 121.223 -0.194 0.000 2.307 81 L HA 0.906 5.241 4.340 -0.009 0.000 0.282 81 L C 0.810 177.612 176.870 -0.113 0.000 1.051 81 L CA 0.209 54.951 54.840 -0.162 0.000 0.804 81 L CB 1.315 43.311 42.059 -0.105 0.000 1.197 81 L HN 1.039 nan 8.230 nan 0.000 0.431 82 G N 1.231 109.960 108.800 -0.119 0.000 3.176 82 G HA2 0.699 4.653 3.960 -0.009 0.000 0.272 82 G HA3 0.699 4.653 3.960 -0.009 0.000 0.272 82 G C -1.443 173.355 174.900 -0.169 0.000 1.349 82 G CA -0.350 44.618 45.100 -0.220 0.000 0.953 82 G HN 0.457 nan 8.290 nan 0.000 0.559 83 S N -0.968 114.609 115.700 -0.205 0.000 2.564 83 S HA 0.650 5.115 4.470 -0.009 0.000 0.274 83 S C -0.048 174.539 174.600 -0.021 0.000 1.124 83 S CA -0.438 57.709 58.200 -0.087 0.000 0.869 83 S CB 1.653 64.766 63.200 -0.145 0.000 1.105 83 S HN 1.101 nan 8.310 nan 0.000 0.472 84 T N 0.695 115.311 114.554 0.103 0.000 2.919 84 T HA 0.246 4.591 4.350 -0.009 0.000 0.302 84 T C 1.339 176.183 174.700 0.239 0.000 1.031 84 T CA -0.547 61.655 62.100 0.169 0.000 1.127 84 T CB 0.280 69.301 68.868 0.256 0.000 0.952 84 T HN 0.602 nan 8.240 nan 0.000 0.540 85 L N 0.465 121.781 121.223 0.155 0.000 2.131 85 L HA 0.042 4.377 4.340 -0.009 0.000 0.210 85 L C 0.688 177.705 176.870 0.245 0.000 1.092 85 L CA 1.280 56.209 54.840 0.148 0.000 0.759 85 L CB -0.260 41.841 42.059 0.069 0.000 0.903 85 L HN 0.703 nan 8.230 nan 0.000 0.435 86 E N 1.028 121.305 120.200 0.127 0.000 2.398 86 E HA 0.185 4.530 4.350 -0.009 0.000 0.263 86 E C -0.518 175.907 176.600 -0.292 0.000 1.046 86 E CA 0.125 56.459 56.400 -0.111 0.000 0.908 86 E CB 0.936 30.435 29.700 -0.334 0.000 0.963 86 E HN 0.227 nan 8.360 nan 0.000 0.431 87 L N 3.301 124.232 121.223 -0.487 0.000 2.296 87 L HA 0.445 4.780 4.340 -0.009 0.000 0.286 87 L C -1.269 175.378 176.870 -0.371 0.000 1.023 87 L CA -0.542 53.976 54.840 -0.537 0.000 0.812 87 L CB 0.307 42.051 42.059 -0.525 0.000 1.223 87 L HN 0.439 nan 8.230 nan 0.000 0.421 88 F N 2.252 122.183 119.950 -0.031 0.000 2.443 88 F HA 0.463 4.985 4.527 -0.008 0.000 0.335 88 F C 0.328 176.185 175.800 0.095 0.000 1.104 88 F CA -0.341 57.693 58.000 0.056 0.000 1.013 88 F CB 2.213 41.267 39.000 0.090 0.000 1.136 88 F HN 0.275 nan 8.300 nan 0.000 0.470 89 T N 4.838 119.519 114.554 0.212 0.000 2.906 89 T HA 0.498 4.842 4.350 -0.009 0.000 0.302 89 T C -0.724 174.055 174.700 0.132 0.000 1.002 89 T CA -0.473 61.708 62.100 0.136 0.000 0.988 89 T CB 0.720 69.603 68.868 0.025 0.000 0.972 89 T HN 0.152 nan 8.240 nan 0.000 0.447 90 L N 6.424 127.736 121.223 0.149 0.000 2.343 90 L HA 0.576 4.911 4.340 -0.009 0.000 0.275 90 L C -1.716 175.183 176.870 0.047 0.000 1.056 90 L CA -1.782 53.111 54.840 0.089 0.000 0.804 90 L CB 0.806 42.912 42.059 0.078 0.000 1.203 90 L HN 0.372 nan 8.230 nan 0.000 0.440 91 P HA 0.173 nan 4.420 nan 0.000 0.293 91 P C -0.650 176.658 177.300 0.012 0.000 1.304 91 P CA -0.335 62.772 63.100 0.011 0.000 0.767 91 P CB 0.679 32.380 31.700 0.002 0.000 1.247 92 D N -1.051 119.355 120.400 0.010 0.000 2.340 92 D HA -0.075 4.559 4.640 -0.009 0.000 0.220 92 D C 0.636 176.944 176.300 0.013 0.000 1.039 92 D CA 0.450 54.458 54.000 0.013 0.000 0.866 92 D CB -0.888 39.919 40.800 0.012 0.000 0.913 92 D HN 0.309 nan 8.370 nan 0.000 0.523 93 N N 0.022 118.726 118.700 0.007 0.000 2.171 93 N HA 0.099 4.834 4.740 -0.009 0.000 0.212 93 N C -0.479 175.031 175.510 0.001 0.000 1.184 93 N CA -0.270 52.784 53.050 0.006 0.000 0.888 93 N CB 0.644 39.133 38.487 0.003 0.000 1.038 93 N HN 0.043 nan 8.380 nan 0.000 0.517 94 L N 0.948 122.166 121.223 -0.009 0.000 2.381 94 L HA 0.788 5.123 4.340 -0.009 0.000 0.268 94 L C -0.387 176.445 176.870 -0.064 0.000 0.997 94 L CA -0.930 53.892 54.840 -0.029 0.000 0.818 94 L CB 1.993 44.033 42.059 -0.032 0.000 1.310 94 L HN 0.161 nan 8.230 nan 0.000 0.416 95 A N 1.012 123.772 122.820 -0.099 0.000 2.350 95 A HA 0.972 5.287 4.320 -0.009 0.000 0.318 95 A C -0.288 177.112 177.584 -0.307 0.000 1.132 95 A CA -0.179 51.712 52.037 -0.243 0.000 0.811 95 A CB 1.565 20.421 19.000 -0.239 0.000 1.313 95 A HN 0.733 nan 8.150 nan 0.000 0.454 96 G N 0.007 108.501 108.800 -0.510 0.000 2.482 96 G HA2 0.610 4.565 3.960 -0.009 0.000 0.317 96 G HA3 0.610 4.565 3.960 -0.009 0.000 0.317 96 G C -0.924 173.698 174.900 -0.463 0.000 1.241 96 G CA -0.577 44.258 45.100 -0.441 0.000 0.967 96 G HN 0.639 nan 8.290 nan 0.000 0.482 97 R N 1.391 121.716 120.500 -0.292 0.000 2.513 97 R HA 0.358 4.693 4.340 -0.009 0.000 0.301 97 R C -0.624 175.517 176.300 -0.266 0.000 0.968 97 R CA -0.720 55.254 56.100 -0.210 0.000 0.872 97 R CB 1.991 32.252 30.300 -0.066 0.000 1.177 97 R HN 0.409 nan 8.270 nan 0.000 0.444 98 L N 3.483 124.485 121.223 -0.368 0.000 2.371 98 L HA 0.272 4.607 4.340 -0.009 0.000 0.272 98 L C 0.273 176.836 176.870 -0.512 0.000 1.124 98 L CA 0.159 54.694 54.840 -0.507 0.000 0.816 98 L CB 0.746 42.357 42.059 -0.747 0.000 1.129 98 L HN 0.427 nan 8.230 nan 0.000 0.448 99 E N 1.614 121.665 120.200 -0.248 0.000 2.369 99 E HA 0.409 4.753 4.350 -0.009 0.000 0.270 99 E C -0.357 176.334 176.600 0.150 0.000 0.909 99 E CA -0.712 55.691 56.400 0.004 0.000 0.775 99 E CB 1.958 31.669 29.700 0.019 0.000 1.270 99 E HN 0.634 nan 8.360 nan 0.000 0.445 100 G N 0.957 109.905 108.800 0.248 0.000 2.569 100 G HA2 0.196 4.151 3.960 -0.009 0.000 0.249 100 G HA3 0.196 4.151 3.960 -0.009 0.000 0.249 100 G C -0.125 174.831 174.900 0.094 0.000 1.216 100 G CA -0.393 44.810 45.100 0.171 0.000 0.845 100 G HN 0.143 nan 8.290 nan 0.000 0.568 101 K N 0.934 121.380 120.400 0.077 0.000 2.234 101 K HA 0.150 4.465 4.320 -0.009 0.000 0.282 101 K C 1.244 177.873 176.600 0.049 0.000 1.039 101 K CA -0.264 56.057 56.287 0.057 0.000 0.928 101 K CB 1.678 34.212 32.500 0.056 0.000 1.039 101 K HN 0.435 nan 8.250 nan 0.000 0.470 102 S N 1.729 117.453 115.700 0.040 0.000 2.400 102 S HA -0.134 4.331 4.470 -0.009 0.000 0.232 102 S C 1.468 176.087 174.600 0.033 0.000 1.025 102 S CA 1.786 60.007 58.200 0.034 0.000 0.993 102 S CB 0.112 63.329 63.200 0.028 0.000 0.808 102 S HN 0.633 nan 8.310 nan 0.000 0.478 103 S N 1.348 117.069 115.700 0.035 0.000 2.387 103 S HA 0.108 4.573 4.470 -0.009 0.000 0.226 103 S C 1.706 176.329 174.600 0.039 0.000 1.026 103 S CA 0.940 59.161 58.200 0.035 0.000 0.972 103 S CB -0.302 62.919 63.200 0.036 0.000 0.814 103 S HN 0.483 nan 8.310 nan 0.000 0.477 104 L N 1.080 122.330 121.223 0.044 0.000 2.270 104 L HA 0.163 4.498 4.340 -0.009 0.000 0.210 104 L C 2.707 179.599 176.870 0.036 0.000 1.104 104 L CA 0.702 55.569 54.840 0.046 0.000 0.804 104 L CB -1.084 41.009 42.059 0.056 0.000 0.937 104 L HN 0.396 nan 8.230 nan 0.000 0.450 105 G N 0.648 109.469 108.800 0.035 0.000 2.442 105 G HA2 -0.235 3.720 3.960 -0.009 0.000 0.219 105 G HA3 -0.235 3.720 3.960 -0.009 0.000 0.219 105 G C 1.718 176.630 174.900 0.021 0.000 1.141 105 G CA 0.378 45.494 45.100 0.026 0.000 0.763 105 G HN 0.317 nan 8.290 nan 0.000 0.554 106 R N -0.437 120.077 120.500 0.023 0.000 2.307 106 R HA 0.257 4.592 4.340 -0.009 0.000 0.199 106 R C 1.873 178.184 176.300 0.018 0.000 1.000 106 R CA 0.056 56.167 56.100 0.019 0.000 1.023 106 R CB -0.093 30.219 30.300 0.020 0.000 0.908 106 R HN 0.342 nan 8.270 nan 0.000 0.473 107 L N -0.767 120.469 121.223 0.021 0.000 2.567 107 L HA 0.204 4.539 4.340 -0.009 0.000 0.225 107 L C 1.011 177.889 176.870 0.013 0.000 1.119 107 L CA 0.357 55.208 54.840 0.019 0.000 0.871 107 L CB 0.481 42.556 42.059 0.026 0.000 1.036 107 L HN 0.412 nan 8.230 nan 0.000 0.459 108 G N 0.988 109.795 108.800 0.013 0.000 2.134 108 G HA2 -0.263 3.692 3.960 -0.009 0.000 0.209 108 G HA3 -0.263 3.692 3.960 -0.009 0.000 0.209 108 G C -0.212 174.693 174.900 0.010 0.000 0.993 108 G CA -0.011 45.094 45.100 0.009 0.000 0.669 108 G HN 0.172 nan 8.290 nan 0.000 0.519 109 L N 0.934 122.164 121.223 0.012 0.000 2.276 109 L HA 0.820 5.155 4.340 -0.009 0.000 0.286 109 L C 0.123 176.995 176.870 0.002 0.000 1.061 109 L CA -0.775 54.073 54.840 0.014 0.000 0.807 109 L CB 0.853 42.926 42.059 0.023 0.000 1.177 109 L HN 0.132 nan 8.230 nan 0.000 0.429 110 L N 4.550 125.771 121.223 -0.004 0.000 2.317 110 L HA 0.490 4.825 4.340 -0.009 0.000 0.281 110 L C 0.790 177.641 176.870 -0.032 0.000 1.024 110 L CA -0.136 54.676 54.840 -0.045 0.000 0.810 110 L CB 1.918 43.961 42.059 -0.027 0.000 1.240 110 L HN 0.861 nan 8.230 nan 0.000 0.427 111 T N -3.405 111.097 114.554 -0.086 0.000 2.959 111 T HA 0.135 4.479 4.350 -0.009 0.000 0.254 111 T C 0.397 175.163 174.700 0.110 0.000 1.003 111 T CA 0.065 62.192 62.100 0.046 0.000 0.950 111 T CB 0.026 69.003 68.868 0.182 0.000 1.090 111 T HN 0.724 nan 8.240 nan 0.000 0.503 112 H N 0.055 119.159 119.070 0.057 0.000 3.225 112 H HA 0.465 5.016 4.556 -0.008 0.000 0.205 112 H C 0.086 175.463 175.328 0.082 0.000 1.314 112 H CA -0.199 55.885 56.048 0.061 0.000 1.336 112 H CB -0.407 29.370 29.762 0.026 0.000 2.276 112 H HN 0.036 nan 8.280 nan 0.000 0.535 113 S N 1.986 117.713 115.700 0.044 0.000 2.521 113 S HA -0.315 4.150 4.470 -0.009 0.000 0.246 113 S C 1.589 176.220 174.600 0.052 0.000 1.059 113 S CA 3.683 61.903 58.200 0.033 0.000 1.302 113 S CB -0.582 62.673 63.200 0.092 0.000 1.216 113 S HN 0.972 nan 8.310 nan 0.000 0.421 114 T N -1.809 112.786 114.554 0.069 0.000 13.113 114 T HA -0.092 4.253 4.350 -0.009 0.000 0.403 114 T C 0.026 174.794 174.700 0.114 0.000 1.560 114 T CA 0.601 62.759 62.100 0.097 0.000 2.554 114 T CB -1.726 67.251 68.868 0.182 0.000 2.615 114 T HN 2.084 nan 8.240 nan 0.000 0.438 115 A N 0.784 123.693 122.820 0.149 0.000 2.104 115 A HA 0.678 4.993 4.320 -0.009 0.000 0.294 115 A C 0.242 177.917 177.584 0.151 0.000 0.988 115 A CA 0.390 52.511 52.037 0.141 0.000 0.992 115 A CB 0.317 19.392 19.000 0.126 0.000 1.198 115 A HN 1.920 nan 8.150 nan 0.000 0.345 116 G N 0.499 109.385 108.800 0.143 0.000 3.969 116 G HA2 0.470 4.425 3.960 -0.009 0.000 0.291 116 G HA3 0.470 4.425 3.960 -0.009 0.000 0.291 116 G C -0.397 174.496 174.900 -0.012 0.000 1.016 116 G CA -0.081 45.026 45.100 0.013 0.000 0.819 116 G HN 0.871 nan 8.290 nan 0.000 0.493 117 F N 2.160 122.054 119.950 -0.094 0.000 2.427 117 F HA 0.638 5.160 4.527 -0.008 0.000 0.346 117 F C -0.731 174.988 175.800 -0.135 0.000 1.120 117 F CA -1.523 56.412 58.000 -0.108 0.000 1.033 117 F CB 1.151 40.117 39.000 -0.057 0.000 1.126 117 F HN -0.182 nan 8.300 nan 0.000 0.462 118 I N 5.444 125.478 120.570 -0.894 0.000 2.354 118 I HA 0.206 4.371 4.170 -0.009 0.000 0.286 118 I C -0.242 175.458 176.117 -0.695 0.000 1.007 118 I CA -0.831 60.052 61.300 -0.695 0.000 1.167 118 I CB 0.499 38.050 38.000 -0.748 0.000 1.320 118 I HN 0.487 nan 8.210 nan 0.000 0.458 119 D N 8.232 128.476 120.400 -0.260 0.000 2.449 119 D HA 0.092 4.726 4.640 -0.009 0.000 0.236 119 D C -2.183 174.099 176.300 -0.031 0.000 1.149 119 D CA -0.676 53.297 54.000 -0.044 0.000 0.878 119 D CB 0.453 41.330 40.800 0.128 0.000 1.198 119 D HN 0.222 nan 8.370 nan 0.000 0.446 120 P HA 0.133 nan 4.420 nan 0.000 0.266 120 P C 0.840 178.173 177.300 0.055 0.000 1.195 120 P CA 0.448 63.558 63.100 0.016 0.000 0.768 120 P CB 0.688 32.404 31.700 0.027 0.000 0.838 121 G N 2.080 110.916 108.800 0.060 0.000 2.217 121 G HA2 -0.282 3.673 3.960 -0.009 0.000 0.246 121 G HA3 -0.282 3.673 3.960 -0.009 0.000 0.246 121 G C 0.158 175.102 174.900 0.073 0.000 0.990 121 G CA -0.360 44.771 45.100 0.053 0.000 0.627 121 G HN 0.564 nan 8.290 nan 0.000 0.522 122 F N 2.238 122.170 119.950 -0.030 0.000 2.629 122 F HA 0.477 4.998 4.527 -0.009 0.000 0.369 122 F C 0.574 176.370 175.800 -0.007 0.000 1.125 122 F CA 1.102 59.087 58.000 -0.025 0.000 1.330 122 F CB 0.955 39.921 39.000 -0.056 0.000 1.071 122 F HN 0.256 nan 8.300 nan 0.000 0.595 123 S N 3.960 119.143 115.700 -0.861 0.000 2.668 123 S HA 0.748 5.213 4.470 -0.009 0.000 0.277 123 S C -0.491 173.595 174.600 -0.857 0.000 1.170 123 S CA 0.217 58.086 58.200 -0.551 0.000 0.994 123 S CB 0.680 63.727 63.200 -0.256 0.000 1.051 123 S HN 1.488 nan 8.310 nan 0.000 0.484 124 G N 3.120 111.694 108.800 -0.377 0.000 2.343 124 G HA2 0.197 4.152 3.960 -0.009 0.000 0.289 124 G HA3 0.197 4.152 3.960 -0.009 0.000 0.289 124 G C -1.894 173.140 174.900 0.223 0.000 1.295 124 G CA -0.922 44.101 45.100 -0.127 0.000 0.869 124 G HN 0.696 nan 8.290 nan 0.000 0.522 125 H N -0.192 119.019 119.070 0.234 0.000 2.646 125 H HA 0.383 4.934 4.556 -0.009 0.000 0.325 125 H C 0.313 175.828 175.328 0.313 0.000 1.075 125 H CA 0.324 56.520 56.048 0.247 0.000 1.421 125 H CB 1.243 31.068 29.762 0.105 0.000 1.461 125 H HN 0.285 nan 8.280 nan 0.000 0.525 126 I N 2.587 123.358 120.570 0.335 0.000 2.496 126 I HA -0.048 4.117 4.170 -0.009 0.000 0.285 126 I C 0.945 177.121 176.117 0.097 0.000 1.080 126 I CA 0.044 61.413 61.300 0.116 0.000 1.404 126 I CB 0.761 38.672 38.000 -0.148 0.000 1.403 126 I HN 0.451 nan 8.210 nan 0.000 0.539 127 T N 7.695 122.296 114.554 0.078 0.000 2.888 127 T HA 0.342 4.687 4.350 -0.009 0.000 0.301 127 T C -0.120 174.599 174.700 0.031 0.000 1.001 127 T CA -0.066 62.066 62.100 0.053 0.000 1.147 127 T CB 0.038 68.949 68.868 0.072 0.000 0.931 127 T HN 0.230 nan 8.240 nan 0.000 0.541 128 L N 3.478 124.710 121.223 0.015 0.000 2.329 128 L HA 0.496 4.831 4.340 -0.009 0.000 0.279 128 L C 0.173 177.041 176.870 -0.003 0.000 1.014 128 L CA -0.790 54.068 54.840 0.030 0.000 0.814 128 L CB 1.668 43.742 42.059 0.025 0.000 1.257 128 L HN 0.502 nan 8.230 nan 0.000 0.424 129 E N 3.522 123.743 120.200 0.035 0.000 2.055 129 E HA 0.460 4.804 4.350 -0.009 0.000 0.274 129 E C -1.118 175.448 176.600 -0.056 0.000 0.949 129 E CA -0.084 56.293 56.400 -0.039 0.000 0.775 129 E CB 1.026 30.860 29.700 0.222 0.000 1.097 129 E HN 0.362 nan 8.360 nan 0.000 0.404 130 L N 2.510 123.610 121.223 -0.205 0.000 2.289 130 L HA 0.533 4.868 4.340 -0.009 0.000 0.285 130 L C -0.205 176.665 176.870 -0.000 0.000 1.049 130 L CA -0.358 54.437 54.840 -0.074 0.000 0.804 130 L CB 1.193 43.212 42.059 -0.066 0.000 1.195 130 L HN 0.450 nan 8.230 nan 0.000 0.428 131 S N 2.011 117.754 115.700 0.072 0.000 2.564 131 S HA 0.436 4.900 4.470 -0.009 0.000 0.274 131 S C -1.142 173.498 174.600 0.066 0.000 1.124 131 S CA -0.854 57.420 58.200 0.122 0.000 0.869 131 S CB 2.077 65.380 63.200 0.172 0.000 1.105 131 S HN 0.566 nan 8.310 nan 0.000 0.472 132 N N 1.747 120.486 118.700 0.066 0.000 2.524 132 N HA 0.315 5.050 4.740 -0.009 0.000 0.261 132 N C -0.036 175.495 175.510 0.035 0.000 0.998 132 N CA -0.642 52.431 53.050 0.038 0.000 0.915 132 N CB 1.433 39.937 38.487 0.028 0.000 1.187 132 N HN 0.518 nan 8.380 nan 0.000 0.507 133 V N 1.208 121.136 119.914 0.023 0.000 3.376 133 V HA 0.595 4.710 4.120 -0.009 0.000 0.313 133 V C 0.969 177.071 176.094 0.013 0.000 1.393 133 V CA -0.215 62.096 62.300 0.018 0.000 1.125 133 V CB -0.546 31.284 31.823 0.011 0.000 1.037 133 V HN 0.542 nan 8.190 nan 0.000 0.440 134 A N 2.411 125.238 122.820 0.012 0.000 2.251 134 A HA 0.495 4.809 4.320 -0.009 0.000 0.278 134 A C 0.774 178.365 177.584 0.011 0.000 1.206 134 A CA 0.115 52.156 52.037 0.008 0.000 0.822 134 A CB -0.075 18.927 19.000 0.003 0.000 1.187 134 A HN 0.756 nan 8.150 nan 0.000 0.504 135 N N -1.767 116.938 118.700 0.009 0.000 2.328 135 N HA 0.453 5.188 4.740 -0.009 0.000 0.247 135 N C -1.114 174.402 175.510 0.011 0.000 1.165 135 N CA -0.150 52.907 53.050 0.012 0.000 0.873 135 N CB 0.079 38.573 38.487 0.012 0.000 1.125 135 N HN 0.294 nan 8.380 nan 0.000 0.513 136 L N -0.963 120.261 121.223 0.000 0.000 2.424 136 L HA 0.594 4.929 4.340 -0.009 0.000 0.258 136 L C -2.562 174.277 176.870 -0.052 0.000 0.995 136 L CA -2.172 52.660 54.840 -0.014 0.000 0.821 136 L CB 1.928 43.977 42.059 -0.018 0.000 1.383 136 L HN -0.124 nan 8.230 nan 0.000 0.410 137 P HA 0.236 nan 4.420 nan 0.000 0.267 137 P C -1.026 176.157 177.300 -0.195 0.000 1.200 137 P CA 0.221 63.150 63.100 -0.286 0.000 0.772 137 P CB 0.369 31.741 31.700 -0.547 0.000 0.855 138 I N 1.278 121.734 120.570 -0.189 0.000 2.404 138 I HA 0.273 4.438 4.170 -0.009 0.000 0.293 138 I C 0.467 176.462 176.117 -0.204 0.000 0.992 138 I CA -0.669 60.548 61.300 -0.139 0.000 1.149 138 I CB 1.761 39.717 38.000 -0.073 0.000 1.315 138 I HN 0.242 nan 8.210 nan 0.000 0.446 139 T N 5.127 119.541 114.554 -0.232 0.000 2.729 139 T HA 0.580 4.924 4.350 -0.009 0.000 0.296 139 T C -0.358 173.998 174.700 -0.573 0.000 0.928 139 T CA -0.653 61.181 62.100 -0.444 0.000 1.045 139 T CB 0.135 68.682 68.868 -0.535 0.000 0.902 139 T HN 0.308 nan 8.240 nan 0.000 0.500 140 L N 3.637 124.576 121.223 -0.475 0.000 2.289 140 L HA 0.519 4.854 4.340 -0.009 0.000 0.285 140 L C -0.606 176.020 176.870 -0.407 0.000 1.049 140 L CA -1.011 53.642 54.840 -0.310 0.000 0.804 140 L CB 0.794 42.816 42.059 -0.062 0.000 1.195 140 L HN 0.696 nan 8.230 nan 0.000 0.428 141 W N 4.030 125.391 121.300 0.101 0.000 2.329 141 W HA 0.426 5.081 4.660 -0.008 0.000 0.312 141 W C -2.163 174.425 176.519 0.115 0.000 1.054 141 W CA -2.053 55.351 57.345 0.098 0.000 1.245 141 W CB 0.753 30.251 29.460 0.062 0.000 1.255 141 W HN 0.214 nan 8.180 nan 0.000 0.436 142 P HA 0.048 nan 4.420 nan 0.000 0.265 142 P C 0.987 178.401 177.300 0.191 0.000 1.187 142 P CA 1.671 64.910 63.100 0.232 0.000 0.766 142 P CB 0.745 32.566 31.700 0.201 0.000 0.820 143 G N 1.779 110.655 108.800 0.127 0.000 2.258 143 G HA2 -0.253 3.701 3.960 -0.009 0.000 0.233 143 G HA3 -0.253 3.701 3.960 -0.009 0.000 0.233 143 G C 0.254 175.212 174.900 0.098 0.000 1.006 143 G CA 0.244 45.401 45.100 0.094 0.000 0.620 143 G HN 0.686 nan 8.290 nan 0.000 0.511 144 M N 0.659 120.346 119.600 0.145 0.000 2.245 144 M HA 0.637 5.111 4.480 -0.009 0.000 0.330 144 M C 0.249 176.612 176.300 0.105 0.000 1.098 144 M CA -0.009 55.374 55.300 0.138 0.000 1.172 144 M CB 0.342 33.074 32.600 0.219 0.000 1.467 144 M HN 0.023 nan 8.290 nan 0.000 0.454 145 K N 1.937 122.388 120.400 0.084 0.000 2.447 145 K HA 0.081 4.396 4.320 -0.009 0.000 0.281 145 K C 0.151 176.804 176.600 0.088 0.000 1.031 145 K CA -0.011 56.321 56.287 0.075 0.000 1.019 145 K CB 0.556 33.091 32.500 0.058 0.000 0.918 145 K HN 0.636 nan 8.250 nan 0.000 0.476 146 I N 1.295 121.916 120.570 0.086 0.000 4.312 146 I HA 0.258 4.423 4.170 -0.009 0.000 0.324 146 I C 0.503 176.672 176.117 0.087 0.000 1.298 146 I CA 0.431 61.785 61.300 0.089 0.000 1.231 146 I CB 0.927 38.981 38.000 0.091 0.000 1.152 146 I HN 0.728 nan 8.210 nan 0.000 0.421 147 G N 0.272 109.119 108.800 0.078 0.000 2.428 147 G HA2 0.475 4.430 3.960 -0.009 0.000 0.305 147 G HA3 0.475 4.430 3.960 -0.009 0.000 0.305 147 G C -1.881 173.047 174.900 0.047 0.000 1.260 147 G CA -0.417 44.726 45.100 0.072 0.000 0.853 147 G HN 0.214 nan 8.290 nan 0.000 0.480 148 Q N -1.230 118.580 119.800 0.017 0.000 2.416 148 Q HA 0.762 5.097 4.340 -0.009 0.000 0.281 148 Q C -1.896 174.062 176.000 -0.070 0.000 1.067 148 Q CA -1.030 54.773 55.803 -0.001 0.000 0.809 148 Q CB 2.899 31.645 28.738 0.013 0.000 1.418 148 Q HN 0.701 nan 8.270 nan 0.000 0.411 149 L N 1.286 122.462 121.223 -0.077 0.000 2.313 149 L HA 0.565 4.900 4.340 -0.009 0.000 0.283 149 L C -1.401 175.399 176.870 -0.116 0.000 1.013 149 L CA -0.331 54.406 54.840 -0.172 0.000 0.816 149 L CB 1.575 43.462 42.059 -0.288 0.000 1.236 149 L HN 0.959 nan 8.230 nan 0.000 0.419 150 C N 5.514 124.735 119.300 -0.132 0.000 2.370 150 C HA 0.690 5.145 4.460 -0.009 0.000 0.354 150 C C 0.050 174.973 174.990 -0.112 0.000 1.218 150 C CA -0.968 57.997 59.018 -0.088 0.000 2.154 150 C CB 1.084 28.786 27.740 -0.064 0.000 2.391 150 C HN 0.675 nan 8.230 nan 0.000 0.540 151 M N 3.353 122.910 119.600 -0.072 0.000 2.149 151 M HA 0.485 4.960 4.480 -0.009 0.000 0.342 151 M C -0.918 175.354 176.300 -0.047 0.000 1.068 151 M CA -0.514 54.741 55.300 -0.075 0.000 0.991 151 M CB 0.768 33.339 32.600 -0.049 0.000 1.596 151 M HN 0.412 nan 8.290 nan 0.000 0.439 152 L N 3.459 124.653 121.223 -0.049 0.000 2.307 152 L HA 0.513 4.848 4.340 -0.009 0.000 0.284 152 L C 0.653 177.518 176.870 -0.008 0.000 1.023 152 L CA -0.328 54.504 54.840 -0.014 0.000 0.810 152 L CB 1.061 43.130 42.059 0.016 0.000 1.231 152 L HN 0.524 nan 8.230 nan 0.000 0.423 153 R N 2.867 123.367 120.500 0.001 0.000 2.491 153 R HA 0.419 4.754 4.340 -0.009 0.000 0.283 153 R C -0.685 175.625 176.300 0.016 0.000 1.072 153 R CA -0.416 55.687 56.100 0.005 0.000 1.048 153 R CB 0.544 30.847 30.300 0.004 0.000 0.983 153 R HN 0.510 nan 8.270 nan 0.000 0.450 154 L N 1.234 122.467 121.223 0.018 0.000 2.421 154 L HA 0.168 4.502 4.340 -0.009 0.000 0.263 154 L C 2.050 178.932 176.870 0.019 0.000 1.122 154 L CA -0.416 54.441 54.840 0.027 0.000 0.804 154 L CB 1.096 43.175 42.059 0.032 0.000 1.150 154 L HN 0.762 nan 8.230 nan 0.000 0.457 155 T N -2.781 111.785 114.554 0.020 0.000 2.849 155 T HA -0.075 4.270 4.350 -0.009 0.000 0.270 155 T C 0.635 175.342 174.700 0.012 0.000 1.066 155 T CA 0.872 62.981 62.100 0.014 0.000 1.130 155 T CB -0.209 68.667 68.868 0.013 0.000 0.864 155 T HN 0.691 nan 8.240 nan 0.000 0.481 156 S N -0.089 115.619 115.700 0.015 0.000 2.565 156 S HA 0.558 5.023 4.470 -0.009 0.000 0.274 156 S C -3.518 171.090 174.600 0.015 0.000 1.144 156 S CA -1.549 56.659 58.200 0.012 0.000 0.849 156 S CB 1.135 64.341 63.200 0.011 0.000 1.103 156 S HN 0.026 nan 8.310 nan 0.000 0.455 157 P HA 0.285 nan 4.420 nan 0.000 0.266 157 P C -0.350 176.960 177.300 0.016 0.000 1.195 157 P CA -0.025 63.083 63.100 0.013 0.000 0.768 157 P CB 0.423 32.128 31.700 0.009 0.000 0.838 158 S N 1.256 116.968 115.700 0.021 0.000 2.564 158 S HA 0.062 4.527 4.470 -0.009 0.000 0.278 158 S C 0.531 175.143 174.600 0.020 0.000 1.333 158 S CA -0.349 57.866 58.200 0.025 0.000 1.048 158 S CB 0.082 63.302 63.200 0.033 0.000 0.900 158 S HN 0.402 nan 8.310 nan 0.000 0.505 159 E N 0.000 120.212 120.200 0.019 0.000 2.725 159 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 159 E CA 0.000 56.409 56.400 0.016 0.000 0.976 159 E CB 0.000 29.709 29.700 0.015 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440