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_C 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 L N 4.831 126.058 121.223 0.008 0.000 2.265 2 L HA 0.518 4.854 4.340 -0.007 0.000 0.288 2 L C -1.038 175.834 176.870 0.004 0.000 1.058 2 L CA -0.269 54.573 54.840 0.004 0.000 0.809 2 L CB 0.993 43.056 42.059 0.006 0.000 1.179 2 L HN 0.708 nan 8.230 nan 0.000 0.429 3 L N 4.427 125.650 121.223 0.000 0.000 2.499 3 L HA 0.158 4.494 4.340 -0.007 0.000 0.273 3 L C 0.717 177.592 176.870 0.008 0.000 1.195 3 L CA 0.713 55.554 54.840 0.003 0.000 0.882 3 L CB 0.737 42.795 42.059 -0.001 0.000 1.133 3 L HN 0.822 nan 8.230 nan 0.000 0.483 4 S N 0.717 116.424 115.700 0.011 0.000 2.645 4 S HA 0.180 4.646 4.470 -0.007 0.000 0.266 4 S C 0.893 175.506 174.600 0.023 0.000 1.258 4 S CA -0.213 57.997 58.200 0.016 0.000 0.990 4 S CB 0.873 64.082 63.200 0.015 0.000 0.967 4 S HN 0.688 nan 8.310 nan 0.000 0.556 5 D N 0.865 121.282 120.400 0.029 0.000 2.133 5 D HA -0.259 4.377 4.640 -0.007 0.000 0.195 5 D C 1.780 178.105 176.300 0.042 0.000 0.997 5 D CA 1.468 55.493 54.000 0.041 0.000 0.840 5 D CB -0.478 40.347 40.800 0.042 0.000 0.947 5 D HN 0.659 nan 8.370 nan 0.000 0.452 6 R N 0.581 121.100 120.500 0.032 0.000 2.081 6 R HA -0.142 4.194 4.340 -0.007 0.000 0.235 6 R C 1.368 177.682 176.300 0.024 0.000 1.131 6 R CA 1.687 57.804 56.100 0.029 0.000 0.960 6 R CB -0.115 30.198 30.300 0.022 0.000 0.856 6 R HN 0.115 nan 8.270 nan 0.000 0.436 7 D N 0.517 120.928 120.400 0.018 0.000 2.183 7 D HA -0.111 4.525 4.640 -0.007 0.000 0.203 7 D C 2.034 178.339 176.300 0.008 0.000 0.969 7 D CA 0.842 54.849 54.000 0.011 0.000 0.842 7 D CB 0.001 40.806 40.800 0.007 0.000 0.957 7 D HN 0.289 nan 8.370 nan 0.000 0.484 8 L N 0.588 121.821 121.223 0.016 0.000 2.046 8 L HA -0.126 4.210 4.340 -0.007 0.000 0.208 8 L C 2.638 179.510 176.870 0.005 0.000 1.077 8 L CA 1.046 55.894 54.840 0.013 0.000 0.747 8 L CB -0.226 41.855 42.059 0.037 0.000 0.896 8 L HN -0.072 nan 8.230 nan 0.000 0.432 9 R N -0.145 120.377 120.500 0.036 0.000 2.096 9 R HA -0.129 4.207 4.340 -0.007 0.000 0.235 9 R C 2.419 178.724 176.300 0.009 0.000 1.127 9 R CA 1.263 57.393 56.100 0.050 0.000 0.968 9 R CB -0.473 29.879 30.300 0.088 0.000 0.861 9 R HN 0.355 nan 8.270 nan 0.000 0.440 10 A N 1.545 124.368 122.820 0.005 0.000 1.877 10 A HA -0.174 4.142 4.320 -0.007 0.000 0.216 10 A C 1.945 179.514 177.584 -0.025 0.000 1.186 10 A CA 1.287 53.321 52.037 -0.005 0.000 0.620 10 A CB -0.240 18.759 19.000 -0.000 0.000 0.822 10 A HN 0.191 nan 8.150 nan 0.000 0.443 11 E N -0.196 119.984 120.200 -0.032 0.000 2.110 11 E HA -0.148 4.198 4.350 -0.007 0.000 0.193 11 E C 1.993 178.543 176.600 -0.084 0.000 0.988 11 E CA 1.182 57.554 56.400 -0.047 0.000 0.804 11 E CB -0.347 29.329 29.700 -0.039 0.000 0.745 11 E HN 0.739 nan 8.360 nan 0.000 0.458 12 I N 1.470 121.963 120.570 -0.128 0.000 2.233 12 I HA -0.218 3.948 4.170 -0.007 0.000 0.243 12 I C 2.498 178.508 176.117 -0.179 0.000 1.093 12 I CA 1.312 62.468 61.300 -0.241 0.000 1.380 12 I CB -0.261 37.444 38.000 -0.493 0.000 1.067 12 I HN 0.026 nan 8.210 nan 0.000 0.413 13 S N -0.263 115.376 115.700 -0.101 0.000 2.507 13 S HA -0.077 4.389 4.470 -0.007 0.000 0.235 13 S C 1.680 176.258 174.600 -0.037 0.000 0.988 13 S CA 0.867 59.042 58.200 -0.042 0.000 0.944 13 S CB -0.498 62.705 63.200 0.004 0.000 0.762 13 S HN 0.511 nan 8.310 nan 0.000 0.526 14 S N -0.611 115.060 115.700 -0.048 0.000 2.554 14 S HA 0.551 5.017 4.470 -0.007 0.000 0.226 14 S C 1.463 176.036 174.600 -0.045 0.000 0.980 14 S CA 0.214 58.392 58.200 -0.036 0.000 0.939 14 S CB -0.132 63.052 63.200 -0.027 0.000 0.832 14 S HN 1.270 nan 8.310 nan 0.000 0.486 15 G N 2.549 111.309 108.800 -0.066 0.000 2.184 15 G HA2 -0.329 3.627 3.960 -0.007 0.000 0.264 15 G HA3 -0.329 3.627 3.960 -0.007 0.000 0.264 15 G C 1.059 175.922 174.900 -0.061 0.000 0.975 15 G CA 0.479 45.538 45.100 -0.069 0.000 0.642 15 G HN 0.538 nan 8.290 nan 0.000 0.536 16 R N -1.108 119.360 120.500 -0.054 0.000 2.153 16 R HA 0.190 4.526 4.340 -0.007 0.000 0.218 16 R C 0.872 177.146 176.300 -0.043 0.000 1.072 16 R CA 0.843 56.917 56.100 -0.042 0.000 0.990 16 R CB 0.079 30.360 30.300 -0.032 0.000 0.889 16 R HN 0.479 nan 8.270 nan 0.000 0.452 17 L N 0.961 122.148 121.223 -0.060 0.000 2.294 17 L HA 0.452 4.788 4.340 -0.007 0.000 0.283 17 L C -0.450 176.365 176.870 -0.091 0.000 1.015 17 L CA -0.506 54.304 54.840 -0.050 0.000 0.831 17 L CB 1.622 43.658 42.059 -0.038 0.000 1.217 17 L HN 0.003 nan 8.230 nan 0.000 0.420 18 G N 6.550 115.310 108.800 -0.068 0.000 2.339 18 G HA2 0.560 4.516 3.960 -0.007 0.000 0.287 18 G HA3 0.560 4.516 3.960 -0.007 0.000 0.287 18 G C -0.619 174.183 174.900 -0.164 0.000 1.163 18 G CA -0.325 44.704 45.100 -0.118 0.000 0.872 18 G HN 0.602 nan 8.290 nan 0.000 0.464 19 I N 2.778 123.196 120.570 -0.253 0.000 2.503 19 I HA 0.247 4.413 4.170 -0.007 0.000 0.282 19 I C -1.516 174.457 176.117 -0.241 0.000 1.059 19 I CA -0.662 60.419 61.300 -0.364 0.000 1.081 19 I CB 2.254 40.074 38.000 -0.300 0.000 1.210 19 I HN 0.346 nan 8.210 nan 0.000 0.450 20 D N 9.277 129.510 120.400 -0.279 0.000 2.620 20 D HA 0.451 5.087 4.640 -0.007 0.000 0.252 20 D C -2.856 173.357 176.300 -0.145 0.000 1.207 20 D CA -1.652 52.259 54.000 -0.148 0.000 0.884 20 D CB 3.162 43.880 40.800 -0.136 0.000 1.262 20 D HN 0.088 nan 8.370 nan 0.000 0.552 21 P HA 0.355 nan 4.420 nan 0.000 0.290 21 P C -0.862 176.476 177.300 0.063 0.000 1.275 21 P CA -0.706 62.393 63.100 -0.001 0.000 0.841 21 P CB 0.714 32.415 31.700 0.002 0.000 1.042 22 F N 2.321 122.222 119.950 -0.083 0.000 2.404 22 F HA 0.504 5.027 4.527 -0.007 0.000 0.339 22 F C -0.404 175.375 175.800 -0.035 0.000 1.105 22 F CA -0.801 57.159 58.000 -0.065 0.000 1.087 22 F CB 0.691 39.657 39.000 -0.057 0.000 1.143 22 F HN 0.164 nan 8.300 nan 0.000 0.491 23 D N 4.508 124.641 120.400 -0.446 0.000 2.476 23 D HA 0.114 4.750 4.640 -0.007 0.000 0.251 23 D C 0.030 175.964 176.300 -0.609 0.000 1.291 23 D CA -0.185 53.527 54.000 -0.480 0.000 0.939 23 D CB 1.258 41.951 40.800 -0.178 0.000 1.221 23 D HN 0.693 nan 8.370 nan 0.000 0.567 24 D N 1.477 121.426 120.400 -0.752 0.000 2.263 24 D HA -0.154 4.482 4.640 -0.007 0.000 0.208 24 D C 1.865 178.054 176.300 -0.185 0.000 0.971 24 D CA 1.746 55.452 54.000 -0.491 0.000 0.867 24 D CB 0.484 41.075 40.800 -0.348 0.000 0.929 24 D HN 0.483 nan 8.370 nan 0.000 0.492 25 T N -2.123 112.337 114.554 -0.157 0.000 3.072 25 T HA -0.072 4.274 4.350 -0.007 0.000 0.266 25 T C 1.610 176.289 174.700 -0.035 0.000 1.127 25 T CA 0.255 62.310 62.100 -0.074 0.000 1.107 25 T CB -0.138 68.692 68.868 -0.063 0.000 0.910 25 T HN 0.010 nan 8.240 nan 0.000 0.513 26 L N 1.231 122.434 121.223 -0.033 0.000 2.446 26 L HA 0.346 4.682 4.340 -0.007 0.000 0.219 26 L C 0.878 177.784 176.870 0.060 0.000 1.116 26 L CA 0.095 54.949 54.840 0.024 0.000 0.844 26 L CB -0.423 41.663 42.059 0.045 0.000 0.970 26 L HN 0.181 nan 8.230 nan 0.000 0.457 27 V N 1.454 121.410 119.914 0.069 0.000 2.529 27 V HA 0.025 4.141 4.120 -0.007 0.000 0.292 27 V C 0.580 176.709 176.094 0.059 0.000 1.028 27 V CA -0.179 62.177 62.300 0.094 0.000 1.074 27 V CB 0.293 32.193 31.823 0.128 0.000 0.958 27 V HN 0.299 nan 8.190 nan 0.000 0.481 28 Q N 6.420 126.253 119.800 0.055 0.000 2.252 28 Q HA 0.381 4.717 4.340 -0.007 0.000 0.256 28 Q C -1.488 174.533 176.000 0.036 0.000 1.020 28 Q CA -1.889 53.938 55.803 0.039 0.000 0.913 28 Q CB 1.175 29.934 28.738 0.036 0.000 1.286 28 Q HN 0.347 nan 8.270 nan 0.000 0.480 29 P HA -0.218 nan 4.420 nan 0.000 0.219 29 P C 0.642 177.956 177.300 0.024 0.000 1.158 29 P CA 2.056 65.170 63.100 0.024 0.000 0.895 29 P CB 0.163 31.875 31.700 0.020 0.000 0.792 30 S N -2.690 113.023 115.700 0.022 0.000 2.828 30 S HA 0.471 4.937 4.470 -0.007 0.000 0.240 30 S C -0.080 174.529 174.600 0.015 0.000 0.912 30 S CA 0.055 58.266 58.200 0.018 0.000 1.100 30 S CB -0.441 62.767 63.200 0.013 0.000 1.271 30 S HN 0.393 nan 8.310 nan 0.000 0.476 31 S N 0.758 116.472 115.700 0.023 0.000 2.656 31 S HA 0.637 5.103 4.470 -0.007 0.000 0.265 31 S C -1.384 173.244 174.600 0.045 0.000 1.110 31 S CA -0.868 57.344 58.200 0.019 0.000 0.821 31 S CB 0.501 63.707 63.200 0.010 0.000 1.099 31 S HN 1.334 nan 8.310 nan 0.000 0.471 32 I N -0.189 120.413 120.570 0.054 0.000 2.582 32 I HA 0.710 4.876 4.170 -0.007 0.000 0.292 32 I C -1.516 174.658 176.117 0.095 0.000 1.066 32 I CA -0.562 60.798 61.300 0.100 0.000 1.053 32 I CB 1.805 39.908 38.000 0.172 0.000 1.241 32 I HN 0.597 nan 8.210 nan 0.000 0.421 33 D N 5.463 125.920 120.400 0.095 0.000 2.443 33 D HA 0.353 4.989 4.640 -0.007 0.000 0.239 33 D C 0.003 176.384 176.300 0.135 0.000 1.136 33 D CA 0.445 54.499 54.000 0.091 0.000 0.879 33 D CB 1.482 42.326 40.800 0.073 0.000 1.195 33 D HN 0.536 nan 8.370 nan 0.000 0.443 34 V N -0.264 119.725 119.914 0.125 0.000 2.960 34 V HA 0.721 4.837 4.120 -0.007 0.000 0.315 34 V C -0.190 175.978 176.094 0.122 0.000 1.087 34 V CA -1.022 61.379 62.300 0.169 0.000 0.982 34 V CB 2.136 34.060 31.823 0.168 0.000 1.039 34 V HN 0.382 nan 8.190 nan 0.000 0.437 35 R N 1.340 121.913 120.500 0.123 0.000 2.854 35 R HA 0.694 5.030 4.340 -0.007 0.000 0.271 35 R C -1.329 175.018 176.300 0.078 0.000 0.996 35 R CA -1.005 55.151 56.100 0.093 0.000 0.961 35 R CB 1.994 32.341 30.300 0.078 0.000 1.182 35 R HN 0.742 nan 8.270 nan 0.000 0.479 36 L N 1.893 123.156 121.223 0.066 0.000 2.313 36 L HA 0.200 4.536 4.340 -0.007 0.000 0.282 36 L C -0.297 176.557 176.870 -0.026 0.000 1.092 36 L CA 0.191 55.047 54.840 0.028 0.000 0.831 36 L CB 0.574 42.679 42.059 0.076 0.000 1.159 36 L HN 0.518 nan 8.230 nan 0.000 0.442 37 D N 2.409 122.737 120.400 -0.121 0.000 2.398 37 D HA 0.105 4.741 4.640 -0.007 0.000 0.247 37 D C 0.871 176.977 176.300 -0.323 0.000 1.227 37 D CA 0.271 54.157 54.000 -0.190 0.000 0.980 37 D CB 0.951 41.605 40.800 -0.244 0.000 1.106 37 D HN 0.766 nan 8.370 nan 0.000 0.493 38 C N 0.328 119.463 119.300 -0.275 0.000 2.906 38 C HA 0.488 4.944 4.460 -0.007 0.000 0.274 38 C C 0.275 175.068 174.990 -0.327 0.000 1.257 38 C CA -0.793 58.102 59.018 -0.206 0.000 1.695 38 C CB -1.533 26.211 27.740 0.008 0.000 1.958 38 C HN 0.288 nan 8.230 nan 0.000 0.619 39 L N 1.513 122.420 121.223 -0.526 0.000 2.317 39 L HA 0.693 5.029 4.340 -0.007 0.000 0.281 39 L C -0.750 175.750 176.870 -0.617 0.000 1.024 39 L CA -0.271 54.349 54.840 -0.367 0.000 0.810 39 L CB 1.360 43.293 42.059 -0.210 0.000 1.240 39 L HN 0.113 nan 8.230 nan 0.000 0.427 40 F N 1.091 120.944 119.950 -0.162 0.000 2.588 40 F HA 0.609 5.132 4.527 -0.007 0.000 0.314 40 F C -0.032 175.689 175.800 -0.132 0.000 1.069 40 F CA -0.844 57.012 58.000 -0.239 0.000 0.931 40 F CB 1.839 40.527 39.000 -0.520 0.000 1.260 40 F HN 0.239 nan 8.300 nan 0.000 0.465 41 R N 1.294 121.834 120.500 0.067 0.000 2.437 41 R HA 0.733 5.069 4.340 -0.007 0.000 0.310 41 R C -1.217 175.151 176.300 0.114 0.000 0.955 41 R CA -0.876 55.248 56.100 0.039 0.000 0.851 41 R CB 2.034 32.309 30.300 -0.041 0.000 1.161 41 R HN 0.554 nan 8.270 nan 0.000 0.446 42 V N -0.083 119.910 119.914 0.133 0.000 2.881 42 V HA 0.645 4.761 4.120 -0.007 0.000 0.316 42 V C -0.645 175.580 176.094 0.217 0.000 1.070 42 V CA -0.950 61.506 62.300 0.259 0.000 0.976 42 V CB 1.427 33.389 31.823 0.230 0.000 1.038 42 V HN 0.409 nan 8.190 nan 0.000 0.446 43 F N 2.024 122.028 119.950 0.090 0.000 2.404 43 F HA 0.485 5.008 4.527 -0.006 0.000 0.345 43 F C 1.019 176.864 175.800 0.074 0.000 1.110 43 F CA -0.866 57.180 58.000 0.076 0.000 1.130 43 F CB 1.033 40.091 39.000 0.095 0.000 1.129 43 F HN 0.504 nan 8.300 nan 0.000 0.500 44 N N 3.748 122.542 118.700 0.156 0.000 2.968 44 N HA -0.020 4.716 4.740 -0.007 0.000 0.271 44 N C 0.568 176.204 175.510 0.209 0.000 1.174 44 N CA -0.009 53.134 53.050 0.156 0.000 1.096 44 N CB 0.092 38.663 38.487 0.139 0.000 1.403 44 N HN 0.558 nan 8.380 nan 0.000 0.522 45 N N -0.113 118.704 118.700 0.194 0.000 2.449 45 N HA -0.089 4.647 4.740 -0.007 0.000 0.191 45 N C 1.001 176.603 175.510 0.154 0.000 1.161 45 N CA 0.279 53.443 53.050 0.191 0.000 0.863 45 N CB -0.168 38.412 38.487 0.155 0.000 0.980 45 N HN 0.231 nan 8.380 nan 0.000 0.458 46 T N -3.092 111.537 114.554 0.126 0.000 3.100 46 T HA 0.210 4.556 4.350 -0.007 0.000 0.253 46 T C 1.625 176.362 174.700 0.060 0.000 1.118 46 T CA 0.134 62.282 62.100 0.081 0.000 1.058 46 T CB 0.029 68.929 68.868 0.053 0.000 0.953 46 T HN 0.113 nan 8.240 nan 0.000 0.515 47 R N -0.989 119.562 120.500 0.085 0.000 2.282 47 R HA 0.303 4.639 4.340 -0.007 0.000 0.195 47 R C -0.553 175.638 176.300 -0.183 0.000 0.909 47 R CA 0.101 56.164 56.100 -0.061 0.000 1.039 47 R CB 0.452 30.675 30.300 -0.128 0.000 1.015 47 R HN 0.423 nan 8.270 nan 0.000 0.513 48 Y N -0.736 119.571 120.300 0.012 0.000 2.429 48 Y HA 0.109 4.654 4.550 -0.009 0.000 0.342 48 Y C 1.544 177.456 175.900 0.019 0.000 1.004 48 Y CA -0.720 57.374 58.100 -0.009 0.000 1.075 48 Y CB 1.936 40.378 38.460 -0.030 0.000 1.214 48 Y HN -0.053 nan 8.280 nan 0.000 0.455 49 T N -2.568 112.091 114.554 0.175 0.000 2.942 49 T HA -0.013 4.333 4.350 -0.007 0.000 0.265 49 T C 0.126 174.986 174.700 0.267 0.000 1.062 49 T CA 1.245 63.467 62.100 0.204 0.000 1.139 49 T CB -0.265 68.759 68.868 0.260 0.000 0.883 49 T HN 0.804 nan 8.240 nan 0.000 0.468 50 H N -1.193 117.968 119.070 0.151 0.000 3.024 50 H HA 0.445 5.000 4.556 -0.002 0.000 0.324 50 H C -1.812 173.570 175.328 0.090 0.000 1.347 50 H CA -1.348 54.759 56.048 0.098 0.000 1.182 50 H CB 0.390 30.191 29.762 0.066 0.000 1.889 50 H HN 0.144 nan 8.280 nan 0.000 0.528 51 I N 1.704 122.332 120.570 0.097 0.000 2.395 51 I HA 0.084 4.250 4.170 -0.007 0.000 0.289 51 I C -0.092 176.117 176.117 0.154 0.000 1.023 51 I CA 0.058 61.375 61.300 0.028 0.000 1.350 51 I CB 0.946 38.973 38.000 0.045 0.000 1.409 51 I HN 0.428 nan 8.210 nan 0.000 0.507 52 D N 8.814 129.265 120.400 0.086 0.000 2.462 52 D HA 0.289 4.925 4.640 -0.007 0.000 0.245 52 D C -1.916 174.426 176.300 0.070 0.000 1.122 52 D CA -2.044 52.039 54.000 0.139 0.000 0.864 52 D CB 2.104 43.010 40.800 0.177 0.000 1.098 52 D HN 0.145 nan 8.370 nan 0.000 0.541 53 P HA -0.062 nan 4.420 nan 0.000 0.221 53 P C 0.887 178.212 177.300 0.041 0.000 1.145 53 P CA 0.746 63.873 63.100 0.044 0.000 0.795 53 P CB 0.338 32.062 31.700 0.038 0.000 0.775 54 A N -1.437 121.412 122.820 0.047 0.000 2.119 54 A HA -0.020 4.296 4.320 -0.007 0.000 0.216 54 A C 1.157 178.766 177.584 0.042 0.000 1.152 54 A CA 0.862 52.924 52.037 0.042 0.000 0.708 54 A CB -0.405 18.621 19.000 0.043 0.000 0.805 54 A HN 0.139 nan 8.150 nan 0.000 0.460 55 K N -0.051 120.377 120.400 0.046 0.000 2.211 55 K HA 0.439 4.755 4.320 -0.007 0.000 0.237 55 K C -0.595 176.023 176.600 0.030 0.000 1.002 55 K CA -0.596 55.716 56.287 0.042 0.000 0.885 55 K CB 0.950 33.481 32.500 0.052 0.000 1.136 55 K HN 0.234 nan 8.250 nan 0.000 0.448 56 Q N 1.604 121.422 119.800 0.030 0.000 2.271 56 Q HA 0.191 4.527 4.340 -0.007 0.000 0.258 56 Q C -0.912 175.106 176.000 0.031 0.000 0.936 56 Q CA -0.311 55.505 55.803 0.021 0.000 0.909 56 Q CB 1.771 30.522 28.738 0.022 0.000 1.253 56 Q HN 0.399 nan 8.270 nan 0.000 0.440 57 Q N 1.909 121.710 119.800 0.001 0.000 2.771 57 Q HA 0.113 4.449 4.340 -0.007 0.000 0.247 57 Q C -0.748 175.243 176.000 -0.015 0.000 0.986 57 Q CA -0.198 55.613 55.803 0.014 0.000 0.713 57 Q CB 0.709 29.346 28.738 -0.169 0.000 1.241 57 Q HN 0.648 nan 8.270 nan 0.000 0.488 58 D N -0.016 120.415 120.400 0.052 0.000 2.363 58 D HA -0.115 4.521 4.640 -0.007 0.000 0.226 58 D C 0.595 176.919 176.300 0.039 0.000 1.020 58 D CA 0.468 54.482 54.000 0.023 0.000 0.892 58 D CB 0.388 41.203 40.800 0.025 0.000 0.900 58 D HN 0.422 nan 8.370 nan 0.000 0.531 59 E N -0.222 120.055 120.200 0.128 0.000 2.498 59 E HA 0.064 4.410 4.350 -0.007 0.000 0.203 59 E C 1.333 177.980 176.600 0.078 0.000 1.013 59 E CA -0.232 56.259 56.400 0.151 0.000 0.927 59 E CB 0.279 30.128 29.700 0.247 0.000 1.012 59 E HN 0.189 nan 8.360 nan 0.000 0.482 60 L N 1.845 122.973 121.223 -0.158 0.000 2.189 60 L HA -0.093 4.243 4.340 -0.007 0.000 0.214 60 L C 0.943 177.574 176.870 -0.398 0.000 1.097 60 L CA 1.561 56.163 54.840 -0.397 0.000 0.764 60 L CB -0.275 41.497 42.059 -0.479 0.000 0.900 60 L HN 0.108 nan 8.230 nan 0.000 0.436 61 T N -4.437 109.911 114.554 -0.343 0.000 2.865 61 T HA 0.673 5.019 4.350 -0.007 0.000 0.294 61 T C -0.345 174.267 174.700 -0.146 0.000 1.119 61 T CA -0.556 61.325 62.100 -0.364 0.000 1.007 61 T CB 1.634 70.171 68.868 -0.553 0.000 1.225 61 T HN 0.000 nan 8.240 nan 0.000 0.515 62 S N 0.492 116.144 115.700 -0.080 0.000 2.570 62 S HA 0.681 5.147 4.470 -0.007 0.000 0.286 62 S C -1.261 173.342 174.600 0.004 0.000 1.099 62 S CA -0.714 57.475 58.200 -0.020 0.000 0.913 62 S CB 1.408 64.618 63.200 0.017 0.000 1.085 62 S HN 0.790 nan 8.310 nan 0.000 0.480 63 L N 3.544 124.773 121.223 0.010 0.000 2.331 63 L HA 0.569 4.905 4.340 -0.007 0.000 0.278 63 L C -0.799 176.111 176.870 0.067 0.000 1.106 63 L CA 0.376 55.231 54.840 0.026 0.000 0.824 63 L CB 0.598 42.661 42.059 0.007 0.000 1.142 63 L HN 0.460 nan 8.230 nan 0.000 0.443 64 V N 3.882 123.867 119.914 0.118 0.000 3.040 64 V HA 0.602 4.718 4.120 -0.007 0.000 0.312 64 V C -0.735 175.492 176.094 0.222 0.000 1.115 64 V CA -0.917 61.482 62.300 0.165 0.000 0.998 64 V CB 1.882 33.836 31.823 0.218 0.000 1.042 64 V HN 0.742 nan 8.190 nan 0.000 0.433 65 Q N 2.192 122.110 119.800 0.195 0.000 2.263 65 Q HA 0.477 4.813 4.340 -0.007 0.000 0.266 65 Q C -2.809 173.303 176.000 0.186 0.000 1.002 65 Q CA -1.581 54.352 55.803 0.217 0.000 0.790 65 Q CB 2.705 31.520 28.738 0.128 0.000 1.272 65 Q HN 0.646 nan 8.270 nan 0.000 0.435 66 P HA -0.056 nan 4.420 nan 0.000 0.264 66 P C -0.456 176.914 177.300 0.115 0.000 1.179 66 P CA -0.016 63.171 63.100 0.146 0.000 0.763 66 P CB 0.321 32.118 31.700 0.163 0.000 0.806 67 V N 2.314 122.277 119.914 0.082 0.000 2.901 67 V HA -0.071 4.045 4.120 -0.007 0.000 0.307 67 V C 0.816 176.962 176.094 0.087 0.000 1.084 67 V CA 0.051 62.393 62.300 0.071 0.000 1.184 67 V CB -0.317 31.537 31.823 0.052 0.000 0.941 67 V HN 0.491 nan 8.190 nan 0.000 0.493 68 D N 2.824 123.271 120.400 0.078 0.000 2.493 68 D HA 0.355 4.990 4.640 -0.007 0.000 0.240 68 D C 1.202 177.558 176.300 0.093 0.000 1.142 68 D CA 1.782 55.832 54.000 0.084 0.000 0.872 68 D CB 0.703 41.540 40.800 0.062 0.000 1.173 68 D HN 1.039 nan 8.370 nan 0.000 0.467 69 G N 2.390 111.263 108.800 0.122 0.000 2.205 69 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.261 69 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.261 69 G C 0.411 175.435 174.900 0.207 0.000 0.980 69 G CA 0.173 45.356 45.100 0.140 0.000 0.632 69 G HN 0.534 nan 8.290 nan 0.000 0.533 70 E N 1.364 121.671 120.200 0.179 0.000 2.250 70 E HA 0.516 4.862 4.350 -0.007 0.000 0.269 70 E C -2.012 174.680 176.600 0.153 0.000 1.018 70 E CA -1.718 54.778 56.400 0.160 0.000 0.873 70 E CB 1.787 31.530 29.700 0.072 0.000 1.134 70 E HN 0.241 nan 8.360 nan 0.000 0.403 71 P HA 0.145 nan 4.420 nan 0.000 0.280 71 P C -1.155 176.005 177.300 -0.233 0.000 1.272 71 P CA -0.408 62.462 63.100 -0.384 0.000 0.819 71 P CB 0.616 31.715 31.700 -1.002 0.000 1.122 72 F N 1.159 120.867 119.950 -0.404 0.000 2.391 72 F HA 0.284 4.807 4.527 -0.008 0.000 0.359 72 F C -0.429 175.112 175.800 -0.431 0.000 1.122 72 F CA -0.525 57.196 58.000 -0.466 0.000 1.120 72 F CB 0.650 39.145 39.000 -0.842 0.000 1.142 72 F HN -0.069 nan 8.300 nan 0.000 0.483 73 V N 7.948 127.426 119.914 -0.728 0.000 2.432 73 V HA 0.181 4.297 4.120 -0.007 0.000 0.271 73 V C -0.347 175.439 176.094 -0.513 0.000 1.046 73 V CA -0.598 61.382 62.300 -0.534 0.000 0.945 73 V CB 1.058 32.633 31.823 -0.413 0.000 0.992 73 V HN 0.595 nan 8.190 nan 0.000 0.471 74 L N 6.351 127.399 121.223 -0.293 0.000 2.276 74 L HA 0.484 4.820 4.340 -0.007 0.000 0.286 74 L C 0.100 176.857 176.870 -0.188 0.000 1.024 74 L CA 0.156 54.934 54.840 -0.104 0.000 0.826 74 L CB 0.378 42.462 42.059 0.042 0.000 1.211 74 L HN 0.599 nan 8.230 nan 0.000 0.422 75 H N 4.849 123.877 119.070 -0.070 0.000 2.505 75 H HA 0.309 4.861 4.556 -0.007 0.000 0.351 75 H C -2.209 173.111 175.328 -0.013 0.000 1.151 75 H CA -1.681 54.338 56.048 -0.049 0.000 1.339 75 H CB 0.934 30.660 29.762 -0.060 0.000 1.483 75 H HN 0.432 nan 8.280 nan 0.000 0.558 76 P HA -0.064 nan 4.420 nan 0.000 0.264 76 P C 0.926 178.268 177.300 0.070 0.000 1.183 76 P CA 1.349 64.486 63.100 0.062 0.000 0.763 76 P CB 0.304 32.033 31.700 0.048 0.000 0.807 77 G N 1.283 110.118 108.800 0.059 0.000 2.199 77 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.254 77 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.254 77 G C 0.116 175.059 174.900 0.072 0.000 0.982 77 G CA -0.257 44.873 45.100 0.051 0.000 0.632 77 G HN 0.515 nan 8.290 nan 0.000 0.529 78 E N -0.461 119.799 120.200 0.100 0.000 2.277 78 E HA 0.616 4.962 4.350 -0.007 0.000 0.274 78 E C -0.974 175.733 176.600 0.179 0.000 1.022 78 E CA -0.665 55.810 56.400 0.124 0.000 0.853 78 E CB 1.467 31.242 29.700 0.125 0.000 1.086 78 E HN 0.193 nan 8.360 nan 0.000 0.397 79 F N 2.862 122.803 119.950 -0.015 0.000 2.477 79 F HA 0.367 4.891 4.527 -0.004 0.000 0.335 79 F C -0.789 175.026 175.800 0.025 0.000 1.130 79 F CA -0.945 57.022 58.000 -0.056 0.000 0.948 79 F CB 1.031 39.898 39.000 -0.221 0.000 1.154 79 F HN 0.137 nan 8.300 nan 0.000 0.439 80 V N 6.312 125.923 119.914 -0.506 0.000 2.925 80 V HA 0.660 4.776 4.120 -0.007 0.000 0.311 80 V C -1.783 174.073 176.094 -0.398 0.000 1.104 80 V CA -0.937 61.195 62.300 -0.279 0.000 0.954 80 V CB 2.121 33.937 31.823 -0.012 0.000 1.022 80 V HN 0.706 nan 8.190 nan 0.000 0.427 81 L N 4.687 125.814 121.223 -0.160 0.000 2.295 81 L HA 0.897 5.233 4.340 -0.007 0.000 0.285 81 L C 0.773 177.591 176.870 -0.087 0.000 1.035 81 L CA 0.186 54.956 54.840 -0.118 0.000 0.806 81 L CB 1.339 43.395 42.059 -0.005 0.000 1.214 81 L HN 1.029 nan 8.230 nan 0.000 0.426 82 G N 1.425 110.156 108.800 -0.116 0.000 3.176 82 G HA2 0.768 4.724 3.960 -0.007 0.000 0.272 82 G HA3 0.768 4.724 3.960 -0.007 0.000 0.272 82 G C -1.375 173.423 174.900 -0.169 0.000 1.349 82 G CA -0.388 44.572 45.100 -0.233 0.000 0.953 82 G HN 0.498 nan 8.290 nan 0.000 0.559 83 S N -1.024 114.550 115.700 -0.210 0.000 2.588 83 S HA 0.649 5.115 4.470 -0.007 0.000 0.275 83 S C -0.168 174.410 174.600 -0.036 0.000 1.130 83 S CA -0.579 57.568 58.200 -0.088 0.000 0.855 83 S CB 1.628 64.758 63.200 -0.117 0.000 1.116 83 S HN 1.124 nan 8.310 nan 0.000 0.472 84 T N -0.078 114.534 114.554 0.097 0.000 2.907 84 T HA 0.329 4.674 4.350 -0.007 0.000 0.298 84 T C 1.199 176.011 174.700 0.187 0.000 1.017 84 T CA -0.586 61.611 62.100 0.163 0.000 1.118 84 T CB 0.359 69.408 68.868 0.302 0.000 0.948 84 T HN 0.472 nan 8.240 nan 0.000 0.531 85 L N 1.168 122.462 121.223 0.119 0.000 2.042 85 L HA -0.005 4.331 4.340 -0.007 0.000 0.210 85 L C 1.012 177.997 176.870 0.192 0.000 1.076 85 L CA 1.627 56.527 54.840 0.100 0.000 0.749 85 L CB -0.399 41.696 42.059 0.060 0.000 0.893 85 L HN 0.743 nan 8.230 nan 0.000 0.432 86 E N 0.128 120.396 120.200 0.112 0.000 2.390 86 E HA 0.231 4.577 4.350 -0.007 0.000 0.261 86 E C -0.578 175.872 176.600 -0.250 0.000 1.076 86 E CA 0.103 56.428 56.400 -0.124 0.000 0.905 86 E CB 0.689 30.154 29.700 -0.391 0.000 0.984 86 E HN 0.206 nan 8.360 nan 0.000 0.427 87 L N 3.162 124.095 121.223 -0.484 0.000 2.282 87 L HA 0.439 4.775 4.340 -0.007 0.000 0.288 87 L C -1.290 175.266 176.870 -0.524 0.000 1.033 87 L CA -0.521 53.959 54.840 -0.601 0.000 0.807 87 L CB 0.279 41.980 42.059 -0.596 0.000 1.209 87 L HN 0.440 nan 8.230 nan 0.000 0.423 88 F N 2.354 122.226 119.950 -0.131 0.000 2.422 88 F HA 0.462 4.985 4.527 -0.007 0.000 0.333 88 F C 0.394 176.141 175.800 -0.090 0.000 1.095 88 F CA -0.373 57.602 58.000 -0.042 0.000 1.038 88 F CB 2.166 41.221 39.000 0.092 0.000 1.156 88 F HN 0.269 nan 8.300 nan 0.000 0.483 89 T N 4.746 119.357 114.554 0.096 0.000 2.906 89 T HA 0.493 4.839 4.350 -0.007 0.000 0.302 89 T C -0.780 173.951 174.700 0.051 0.000 1.002 89 T CA -0.488 61.618 62.100 0.010 0.000 0.988 89 T CB 0.562 69.389 68.868 -0.069 0.000 0.972 89 T HN 0.123 nan 8.240 nan 0.000 0.447 90 L N 6.499 127.765 121.223 0.073 0.000 2.343 90 L HA 0.584 4.920 4.340 -0.007 0.000 0.275 90 L C -1.699 175.181 176.870 0.016 0.000 1.056 90 L CA -1.888 52.983 54.840 0.052 0.000 0.804 90 L CB 0.505 42.602 42.059 0.064 0.000 1.203 90 L HN 0.356 nan 8.230 nan 0.000 0.440 91 P HA 0.174 nan 4.420 nan 0.000 0.293 91 P C -0.471 176.830 177.300 0.000 0.000 1.304 91 P CA -0.345 62.752 63.100 -0.004 0.000 0.767 91 P CB 0.664 32.358 31.700 -0.010 0.000 1.247 92 D N -1.067 119.333 120.400 0.000 0.000 2.363 92 D HA -0.097 4.539 4.640 -0.007 0.000 0.226 92 D C 0.607 176.910 176.300 0.006 0.000 1.020 92 D CA 0.615 54.618 54.000 0.005 0.000 0.892 92 D CB -0.943 39.860 40.800 0.005 0.000 0.900 92 D HN 0.323 nan 8.370 nan 0.000 0.531 93 N N -0.295 118.406 118.700 0.001 0.000 2.241 93 N HA 0.127 4.863 4.740 -0.007 0.000 0.238 93 N C -0.739 174.770 175.510 -0.003 0.000 1.244 93 N CA -0.400 52.652 53.050 0.003 0.000 0.880 93 N CB 0.321 38.809 38.487 0.002 0.000 1.179 93 N HN 0.023 nan 8.380 nan 0.000 0.513 94 L N 1.074 122.290 121.223 -0.012 0.000 2.408 94 L HA 0.845 5.181 4.340 -0.007 0.000 0.268 94 L C -0.723 176.111 176.870 -0.060 0.000 0.986 94 L CA -1.053 53.770 54.840 -0.028 0.000 0.820 94 L CB 1.891 43.933 42.059 -0.029 0.000 1.303 94 L HN 0.242 nan 8.230 nan 0.000 0.411 95 A N 1.639 124.405 122.820 -0.091 0.000 2.354 95 A HA 0.953 5.269 4.320 -0.007 0.000 0.321 95 A C -0.301 177.125 177.584 -0.263 0.000 1.125 95 A CA -0.119 51.788 52.037 -0.218 0.000 0.799 95 A CB 1.550 20.415 19.000 -0.226 0.000 1.293 95 A HN 0.762 nan 8.150 nan 0.000 0.452 96 G N 0.300 108.844 108.800 -0.426 0.000 2.448 96 G HA2 0.603 4.559 3.960 -0.007 0.000 0.324 96 G HA3 0.603 4.559 3.960 -0.007 0.000 0.324 96 G C -0.811 173.854 174.900 -0.391 0.000 1.203 96 G CA -0.578 44.300 45.100 -0.371 0.000 0.954 96 G HN 0.603 nan 8.290 nan 0.000 0.480 97 R N 1.511 121.865 120.500 -0.243 0.000 2.513 97 R HA 0.320 4.655 4.340 -0.007 0.000 0.301 97 R C -0.507 175.651 176.300 -0.236 0.000 0.968 97 R CA -0.688 55.308 56.100 -0.173 0.000 0.872 97 R CB 1.994 32.271 30.300 -0.039 0.000 1.177 97 R HN 0.419 nan 8.270 nan 0.000 0.444 98 L N 3.167 124.184 121.223 -0.344 0.000 2.397 98 L HA 0.243 4.579 4.340 -0.007 0.000 0.271 98 L C 0.457 177.030 176.870 -0.495 0.000 1.148 98 L CA 0.158 54.698 54.840 -0.500 0.000 0.825 98 L CB 0.538 42.127 42.059 -0.783 0.000 1.117 98 L HN 0.349 nan 8.230 nan 0.000 0.456 99 E N 1.253 121.301 120.200 -0.253 0.000 2.343 99 E HA 0.428 4.774 4.350 -0.007 0.000 0.270 99 E C -0.272 176.398 176.600 0.117 0.000 0.895 99 E CA -0.640 55.758 56.400 -0.003 0.000 0.767 99 E CB 2.050 31.762 29.700 0.020 0.000 1.248 99 E HN 0.638 nan 8.360 nan 0.000 0.440 100 G N 1.081 110.024 108.800 0.238 0.000 2.569 100 G HA2 0.192 4.148 3.960 -0.007 0.000 0.249 100 G HA3 0.192 4.148 3.960 -0.007 0.000 0.249 100 G C -0.127 174.828 174.900 0.092 0.000 1.216 100 G CA -0.409 44.793 45.100 0.169 0.000 0.845 100 G HN 0.153 nan 8.290 nan 0.000 0.568 101 K N 1.255 121.701 120.400 0.077 0.000 2.276 101 K HA 0.147 4.463 4.320 -0.007 0.000 0.283 101 K C 1.275 177.905 176.600 0.051 0.000 1.044 101 K CA -0.303 56.019 56.287 0.058 0.000 0.944 101 K CB 1.556 34.091 32.500 0.058 0.000 1.012 101 K HN 0.385 nan 8.250 nan 0.000 0.472 102 S N 1.309 117.034 115.700 0.043 0.000 2.387 102 S HA -0.175 4.291 4.470 -0.007 0.000 0.230 102 S C 1.964 176.585 174.600 0.035 0.000 1.035 102 S CA 1.463 59.684 58.200 0.036 0.000 1.014 102 S CB -0.021 63.198 63.200 0.030 0.000 0.836 102 S HN 0.665 nan 8.310 nan 0.000 0.466 103 S N 0.801 116.524 115.700 0.038 0.000 2.353 103 S HA 0.015 4.481 4.470 -0.007 0.000 0.222 103 S C 1.653 176.279 174.600 0.042 0.000 1.035 103 S CA 1.140 59.363 58.200 0.039 0.000 1.025 103 S CB -0.288 62.938 63.200 0.044 0.000 0.902 103 S HN 0.456 nan 8.310 nan 0.000 0.440 104 L N 0.441 121.693 121.223 0.048 0.000 2.341 104 L HA 0.143 4.479 4.340 -0.007 0.000 0.214 104 L C 2.636 179.530 176.870 0.040 0.000 1.115 104 L CA 0.699 55.569 54.840 0.050 0.000 0.820 104 L CB -0.866 41.229 42.059 0.060 0.000 0.944 104 L HN 0.408 nan 8.230 nan 0.000 0.452 105 G N 0.284 109.108 108.800 0.039 0.000 2.422 105 G HA2 -0.222 3.734 3.960 -0.007 0.000 0.218 105 G HA3 -0.222 3.734 3.960 -0.007 0.000 0.218 105 G C 1.731 176.645 174.900 0.023 0.000 1.146 105 G CA 0.243 45.361 45.100 0.030 0.000 0.769 105 G HN 0.276 nan 8.290 nan 0.000 0.547 106 R N -0.445 120.070 120.500 0.024 0.000 2.307 106 R HA 0.241 4.577 4.340 -0.007 0.000 0.199 106 R C 1.778 178.090 176.300 0.019 0.000 1.000 106 R CA 0.094 56.206 56.100 0.020 0.000 1.023 106 R CB -0.091 30.222 30.300 0.021 0.000 0.908 106 R HN 0.350 nan 8.270 nan 0.000 0.473 107 L N -0.975 120.261 121.223 0.022 0.000 2.607 107 L HA 0.215 4.551 4.340 -0.007 0.000 0.228 107 L C 0.961 177.839 176.870 0.014 0.000 1.123 107 L CA 0.304 55.157 54.840 0.020 0.000 0.890 107 L CB 0.585 42.661 42.059 0.027 0.000 1.103 107 L HN 0.382 nan 8.230 nan 0.000 0.468 108 G N 0.887 109.695 108.800 0.013 0.000 2.144 108 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.218 108 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.218 108 G C -0.291 174.615 174.900 0.010 0.000 0.988 108 G CA -0.286 44.819 45.100 0.009 0.000 0.659 108 G HN 0.118 nan 8.290 nan 0.000 0.522 109 L N 1.631 122.863 121.223 0.015 0.000 2.265 109 L HA 0.720 5.056 4.340 -0.007 0.000 0.288 109 L C 0.277 177.155 176.870 0.014 0.000 1.058 109 L CA -0.690 54.162 54.840 0.020 0.000 0.809 109 L CB 0.782 42.859 42.059 0.031 0.000 1.179 109 L HN 0.155 nan 8.230 nan 0.000 0.429 110 L N 4.759 125.986 121.223 0.008 0.000 2.317 110 L HA 0.472 4.808 4.340 -0.007 0.000 0.281 110 L C 0.863 177.733 176.870 -0.000 0.000 1.024 110 L CA -0.320 54.506 54.840 -0.024 0.000 0.810 110 L CB 1.657 43.697 42.059 -0.032 0.000 1.240 110 L HN 0.756 nan 8.230 nan 0.000 0.427 111 T N -3.588 110.965 114.554 -0.003 0.000 2.985 111 T HA 0.091 4.437 4.350 -0.007 0.000 0.254 111 T C 0.508 175.311 174.700 0.171 0.000 1.021 111 T CA 0.048 62.213 62.100 0.107 0.000 0.957 111 T CB -0.003 68.986 68.868 0.202 0.000 1.047 111 T HN 0.748 nan 8.240 nan 0.000 0.511 112 H N -0.447 118.648 119.070 0.043 0.000 2.927 112 H HA 0.527 5.080 4.556 -0.006 0.000 0.213 112 H C 0.014 175.380 175.328 0.063 0.000 1.363 112 H CA -0.507 55.569 56.048 0.045 0.000 1.369 112 H CB -0.202 29.569 29.762 0.016 0.000 2.040 112 H HN -0.032 nan 8.280 nan 0.000 0.544 113 S N 1.784 117.492 115.700 0.012 0.000 2.531 113 S HA -0.283 4.183 4.470 -0.007 0.000 0.235 113 S C 1.741 176.342 174.600 0.002 0.000 1.061 113 S CA 4.222 62.416 58.200 -0.010 0.000 1.250 113 S CB -0.265 62.974 63.200 0.064 0.000 1.183 113 S HN 1.050 nan 8.310 nan 0.000 0.413 114 T N -2.546 112.028 114.554 0.032 0.000 12.346 114 T HA -0.144 4.202 4.350 -0.007 0.000 0.391 114 T C -0.120 174.631 174.700 0.085 0.000 1.644 114 T CA 0.855 62.992 62.100 0.062 0.000 2.695 114 T CB -1.799 67.136 68.868 0.112 0.000 2.514 114 T HN 2.028 nan 8.240 nan 0.000 0.549 115 A N 0.491 123.382 122.820 0.119 0.000 1.957 115 A HA 0.683 4.999 4.320 -0.007 0.000 0.286 115 A C 0.323 177.990 177.584 0.139 0.000 0.993 115 A CA 0.347 52.455 52.037 0.118 0.000 0.961 115 A CB 0.117 19.174 19.000 0.095 0.000 1.207 115 A HN 1.947 nan 8.150 nan 0.000 0.340 116 G N 0.468 109.361 108.800 0.155 0.000 3.839 116 G HA2 0.462 4.418 3.960 -0.007 0.000 0.286 116 G HA3 0.462 4.418 3.960 -0.007 0.000 0.286 116 G C -0.359 174.538 174.900 -0.004 0.000 1.005 116 G CA -0.110 45.018 45.100 0.046 0.000 0.824 116 G HN 0.802 nan 8.290 nan 0.000 0.489 117 F N 2.302 122.190 119.950 -0.102 0.000 2.404 117 F HA 0.627 5.151 4.527 -0.007 0.000 0.354 117 F C -0.657 175.033 175.800 -0.183 0.000 1.122 117 F CA -1.627 56.299 58.000 -0.123 0.000 1.080 117 F CB 1.005 39.962 39.000 -0.071 0.000 1.131 117 F HN -0.178 nan 8.300 nan 0.000 0.471 118 I N 5.686 125.720 120.570 -0.893 0.000 2.355 118 I HA 0.207 4.373 4.170 -0.007 0.000 0.288 118 I C -0.248 175.424 176.117 -0.742 0.000 0.999 118 I CA -0.949 59.898 61.300 -0.755 0.000 1.163 118 I CB 0.803 38.382 38.000 -0.703 0.000 1.316 118 I HN 0.492 nan 8.210 nan 0.000 0.454 119 D N 8.222 128.387 120.400 -0.391 0.000 2.443 119 D HA 0.117 4.753 4.640 -0.007 0.000 0.239 119 D C -2.130 174.123 176.300 -0.078 0.000 1.136 119 D CA -0.660 53.248 54.000 -0.154 0.000 0.879 119 D CB 0.601 41.425 40.800 0.040 0.000 1.195 119 D HN 0.250 nan 8.370 nan 0.000 0.443 120 P HA 0.022 nan 4.420 nan 0.000 0.266 120 P C 0.930 178.256 177.300 0.044 0.000 1.195 120 P CA 0.315 63.415 63.100 0.000 0.000 0.768 120 P CB 0.616 32.320 31.700 0.007 0.000 0.838 121 G N 1.792 110.620 108.800 0.047 0.000 2.225 121 G HA2 -0.295 3.661 3.960 -0.007 0.000 0.254 121 G HA3 -0.295 3.661 3.960 -0.007 0.000 0.254 121 G C 0.057 174.993 174.900 0.061 0.000 0.988 121 G CA -0.166 44.959 45.100 0.041 0.000 0.625 121 G HN 0.556 nan 8.290 nan 0.000 0.527 122 F N 2.376 122.301 119.950 -0.041 0.000 2.629 122 F HA 0.483 5.006 4.527 -0.006 0.000 0.369 122 F C 0.569 176.358 175.800 -0.020 0.000 1.125 122 F CA 0.793 58.772 58.000 -0.036 0.000 1.330 122 F CB 1.074 40.036 39.000 -0.064 0.000 1.071 122 F HN 0.277 nan 8.300 nan 0.000 0.595 123 S N 3.918 119.003 115.700 -1.025 0.000 2.668 123 S HA 0.765 5.231 4.470 -0.007 0.000 0.277 123 S C -0.496 173.495 174.600 -1.014 0.000 1.170 123 S CA 0.220 57.944 58.200 -0.793 0.000 0.994 123 S CB 0.647 63.629 63.200 -0.363 0.000 1.051 123 S HN 1.515 nan 8.310 nan 0.000 0.484 124 G N 3.105 111.467 108.800 -0.730 0.000 2.359 124 G HA2 0.200 4.156 3.960 -0.007 0.000 0.293 124 G HA3 0.200 4.156 3.960 -0.007 0.000 0.293 124 G C -1.902 172.963 174.900 -0.059 0.000 1.300 124 G CA -0.946 43.928 45.100 -0.376 0.000 0.888 124 G HN 0.719 nan 8.290 nan 0.000 0.541 125 H N -0.046 119.103 119.070 0.131 0.000 2.646 125 H HA 0.335 4.887 4.556 -0.007 0.000 0.325 125 H C 0.471 175.985 175.328 0.310 0.000 1.075 125 H CA 0.279 56.450 56.048 0.205 0.000 1.421 125 H CB 1.198 31.010 29.762 0.084 0.000 1.461 125 H HN 0.285 nan 8.280 nan 0.000 0.525 126 I N 3.189 124.003 120.570 0.407 0.000 2.471 126 I HA -0.055 4.111 4.170 -0.007 0.000 0.286 126 I C 0.794 176.981 176.117 0.117 0.000 1.079 126 I CA 0.052 61.470 61.300 0.197 0.000 1.398 126 I CB 0.552 38.560 38.000 0.014 0.000 1.403 126 I HN 0.443 nan 8.210 nan 0.000 0.530 127 T N 7.924 122.524 114.554 0.076 0.000 2.888 127 T HA 0.323 4.669 4.350 -0.007 0.000 0.301 127 T C 0.020 174.736 174.700 0.026 0.000 1.001 127 T CA -0.116 62.014 62.100 0.049 0.000 1.147 127 T CB 0.237 69.140 68.868 0.058 0.000 0.931 127 T HN 0.281 nan 8.240 nan 0.000 0.541 128 L N 3.288 124.518 121.223 0.012 0.000 2.329 128 L HA 0.502 4.838 4.340 -0.007 0.000 0.279 128 L C 0.059 176.927 176.870 -0.004 0.000 1.014 128 L CA -0.907 53.947 54.840 0.023 0.000 0.814 128 L CB 1.674 43.741 42.059 0.012 0.000 1.257 128 L HN 0.548 nan 8.230 nan 0.000 0.424 129 E N 3.745 123.964 120.200 0.031 0.000 2.073 129 E HA 0.477 4.823 4.350 -0.007 0.000 0.269 129 E C -1.131 175.430 176.600 -0.066 0.000 0.917 129 E CA -0.142 56.230 56.400 -0.046 0.000 0.757 129 E CB 1.313 31.128 29.700 0.192 0.000 1.111 129 E HN 0.349 nan 8.360 nan 0.000 0.410 130 L N 2.057 123.154 121.223 -0.210 0.000 2.289 130 L HA 0.581 4.917 4.340 -0.007 0.000 0.285 130 L C 0.026 176.876 176.870 -0.033 0.000 1.049 130 L CA -0.435 54.357 54.840 -0.080 0.000 0.804 130 L CB 1.409 43.442 42.059 -0.044 0.000 1.195 130 L HN 0.384 nan 8.230 nan 0.000 0.428 131 S N 1.736 117.465 115.700 0.048 0.000 2.546 131 S HA 0.457 4.923 4.470 -0.007 0.000 0.274 131 S C -1.236 173.396 174.600 0.054 0.000 1.121 131 S CA -0.736 57.520 58.200 0.093 0.000 0.887 131 S CB 1.999 65.278 63.200 0.131 0.000 1.094 131 S HN 0.609 nan 8.310 nan 0.000 0.474 132 N N 1.603 120.334 118.700 0.052 0.000 2.491 132 N HA 0.314 5.050 4.740 -0.007 0.000 0.274 132 N C -0.074 175.451 175.510 0.025 0.000 1.023 132 N CA -0.667 52.399 53.050 0.027 0.000 0.902 132 N CB 1.416 39.909 38.487 0.010 0.000 1.267 132 N HN 0.416 nan 8.380 nan 0.000 0.503 133 V N 1.263 121.187 119.914 0.016 0.000 3.376 133 V HA 0.637 4.753 4.120 -0.007 0.000 0.313 133 V C 0.905 177.003 176.094 0.007 0.000 1.393 133 V CA -0.038 62.269 62.300 0.012 0.000 1.125 133 V CB -0.544 31.282 31.823 0.006 0.000 1.037 133 V HN 0.570 nan 8.190 nan 0.000 0.440 134 A N 2.629 125.452 122.820 0.006 0.000 2.275 134 A HA 0.571 4.887 4.320 -0.007 0.000 0.282 134 A C 0.865 178.452 177.584 0.005 0.000 1.275 134 A CA 0.145 52.184 52.037 0.003 0.000 0.842 134 A CB 0.031 19.030 19.000 -0.000 0.000 1.280 134 A HN 0.696 nan 8.150 nan 0.000 0.508 135 N N -1.332 117.370 118.700 0.004 0.000 2.401 135 N HA 0.416 5.152 4.740 -0.007 0.000 0.264 135 N C -1.156 174.357 175.510 0.005 0.000 1.238 135 N CA -0.091 52.964 53.050 0.007 0.000 0.889 135 N CB -0.117 38.374 38.487 0.008 0.000 1.196 135 N HN 0.298 nan 8.380 nan 0.000 0.511 136 L N -1.196 120.023 121.223 -0.006 0.000 2.376 136 L HA 0.640 4.976 4.340 -0.007 0.000 0.258 136 L C -2.561 174.270 176.870 -0.065 0.000 1.013 136 L CA -2.048 52.779 54.840 -0.021 0.000 0.822 136 L CB 1.762 43.808 42.059 -0.022 0.000 1.388 136 L HN -0.203 nan 8.230 nan 0.000 0.413 137 P HA 0.171 nan 4.420 nan 0.000 0.265 137 P C -0.978 176.197 177.300 -0.207 0.000 1.187 137 P CA 0.382 63.294 63.100 -0.313 0.000 0.766 137 P CB 0.341 31.737 31.700 -0.506 0.000 0.820 138 I N 1.664 122.108 120.570 -0.210 0.000 2.404 138 I HA 0.229 4.395 4.170 -0.007 0.000 0.293 138 I C 0.425 176.412 176.117 -0.218 0.000 0.992 138 I CA -0.609 60.603 61.300 -0.147 0.000 1.149 138 I CB 1.757 39.709 38.000 -0.080 0.000 1.315 138 I HN 0.250 nan 8.210 nan 0.000 0.446 139 T N 5.327 119.738 114.554 -0.239 0.000 2.729 139 T HA 0.539 4.885 4.350 -0.007 0.000 0.296 139 T C -0.328 174.014 174.700 -0.596 0.000 0.928 139 T CA -0.622 61.199 62.100 -0.466 0.000 1.045 139 T CB 0.252 68.801 68.868 -0.530 0.000 0.902 139 T HN 0.290 nan 8.240 nan 0.000 0.500 140 L N 3.807 124.725 121.223 -0.508 0.000 2.275 140 L HA 0.473 4.809 4.340 -0.007 0.000 0.288 140 L C -0.611 176.016 176.870 -0.405 0.000 1.046 140 L CA -0.994 53.656 54.840 -0.317 0.000 0.805 140 L CB 0.788 42.827 42.059 -0.032 0.000 1.193 140 L HN 0.723 nan 8.230 nan 0.000 0.426 141 W N 4.844 126.211 121.300 0.111 0.000 2.314 141 W HA 0.383 5.040 4.660 -0.006 0.000 0.310 141 W C -1.997 174.594 176.519 0.121 0.000 1.075 141 W CA -2.270 55.138 57.345 0.105 0.000 1.253 141 W CB 0.368 29.868 29.460 0.067 0.000 1.238 141 W HN 0.233 nan 8.180 nan 0.000 0.440 142 P HA -0.014 nan 4.420 nan 0.000 0.261 142 P C 1.022 178.433 177.300 0.184 0.000 1.173 142 P CA 1.784 65.018 63.100 0.224 0.000 0.760 142 P CB 0.571 32.392 31.700 0.203 0.000 0.783 143 G N 2.224 111.100 108.800 0.127 0.000 2.238 143 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.217 143 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.217 143 G C 0.235 175.197 174.900 0.104 0.000 0.996 143 G CA 0.180 45.338 45.100 0.097 0.000 0.632 143 G HN 0.679 nan 8.290 nan 0.000 0.503 144 M N 1.100 120.788 119.600 0.146 0.000 2.245 144 M HA 0.525 5.001 4.480 -0.007 0.000 0.330 144 M C 0.298 176.664 176.300 0.110 0.000 1.098 144 M CA -0.028 55.357 55.300 0.141 0.000 1.172 144 M CB 0.256 32.981 32.600 0.208 0.000 1.467 144 M HN 0.065 nan 8.290 nan 0.000 0.454 145 K N 2.213 122.669 120.400 0.093 0.000 2.447 145 K HA 0.102 4.418 4.320 -0.007 0.000 0.281 145 K C 0.051 176.706 176.600 0.091 0.000 1.031 145 K CA -0.006 56.332 56.287 0.084 0.000 1.019 145 K CB 0.757 33.299 32.500 0.070 0.000 0.918 145 K HN 0.706 nan 8.250 nan 0.000 0.476 146 I N 0.908 121.531 120.570 0.088 0.000 4.187 146 I HA 0.150 4.316 4.170 -0.007 0.000 0.326 146 I C 0.534 176.702 176.117 0.084 0.000 1.302 146 I CA 0.398 61.751 61.300 0.088 0.000 1.196 146 I CB 0.924 38.975 38.000 0.085 0.000 1.095 146 I HN 0.852 nan 8.210 nan 0.000 0.411 147 G N 0.385 109.229 108.800 0.074 0.000 2.348 147 G HA2 0.417 4.373 3.960 -0.007 0.000 0.296 147 G HA3 0.417 4.373 3.960 -0.007 0.000 0.296 147 G C -1.890 173.034 174.900 0.040 0.000 1.258 147 G CA -0.286 44.852 45.100 0.062 0.000 0.868 147 G HN 0.273 nan 8.290 nan 0.000 0.488 148 Q N -1.206 118.596 119.800 0.004 0.000 2.377 148 Q HA 0.720 5.056 4.340 -0.007 0.000 0.279 148 Q C -2.065 173.890 176.000 -0.075 0.000 1.049 148 Q CA -1.014 54.785 55.803 -0.007 0.000 0.825 148 Q CB 2.710 31.456 28.738 0.012 0.000 1.401 148 Q HN 0.871 nan 8.270 nan 0.000 0.404 149 L N 1.664 122.838 121.223 -0.081 0.000 2.305 149 L HA 0.586 4.922 4.340 -0.007 0.000 0.284 149 L C -1.425 175.376 176.870 -0.115 0.000 1.013 149 L CA -0.319 54.419 54.840 -0.169 0.000 0.819 149 L CB 1.515 43.400 42.059 -0.290 0.000 1.227 149 L HN 0.951 nan 8.230 nan 0.000 0.417 150 C N 5.649 124.876 119.300 -0.122 0.000 2.358 150 C HA 0.690 5.145 4.460 -0.007 0.000 0.342 150 C C 0.071 175.004 174.990 -0.097 0.000 1.234 150 C CA -0.971 58.001 59.018 -0.077 0.000 1.969 150 C CB 1.122 28.831 27.740 -0.052 0.000 2.346 150 C HN 0.682 nan 8.230 nan 0.000 0.525 151 M N 3.349 122.911 119.600 -0.063 0.000 2.205 151 M HA 0.488 4.964 4.480 -0.007 0.000 0.344 151 M C -0.834 175.442 176.300 -0.039 0.000 1.085 151 M CA -0.601 54.660 55.300 -0.065 0.000 1.001 151 M CB 0.810 33.383 32.600 -0.045 0.000 1.626 151 M HN 0.408 nan 8.290 nan 0.000 0.442 152 L N 2.988 124.187 121.223 -0.040 0.000 2.307 152 L HA 0.517 4.853 4.340 -0.007 0.000 0.284 152 L C 0.493 177.360 176.870 -0.004 0.000 1.023 152 L CA -0.203 54.632 54.840 -0.008 0.000 0.810 152 L CB 1.243 43.315 42.059 0.021 0.000 1.231 152 L HN 0.589 nan 8.230 nan 0.000 0.423 153 R N 2.695 123.197 120.500 0.003 0.000 2.438 153 R HA 0.482 4.818 4.340 -0.007 0.000 0.287 153 R C -0.731 175.578 176.300 0.015 0.000 1.077 153 R CA -0.482 55.621 56.100 0.005 0.000 1.034 153 R CB 0.583 30.885 30.300 0.004 0.000 0.993 153 R HN 0.554 nan 8.270 nan 0.000 0.459 154 L N 2.452 123.685 121.223 0.016 0.000 2.399 154 L HA 0.154 4.490 4.340 -0.007 0.000 0.266 154 L C 1.950 178.830 176.870 0.018 0.000 1.114 154 L CA -0.361 54.494 54.840 0.024 0.000 0.804 154 L CB 1.406 43.481 42.059 0.027 0.000 1.146 154 L HN 0.846 nan 8.230 nan 0.000 0.451 155 T N -2.583 111.983 114.554 0.019 0.000 2.929 155 T HA -0.055 4.291 4.350 -0.007 0.000 0.271 155 T C 0.621 175.328 174.700 0.011 0.000 1.085 155 T CA 0.808 62.916 62.100 0.014 0.000 1.125 155 T CB -0.226 68.649 68.868 0.013 0.000 0.874 155 T HN 0.712 nan 8.240 nan 0.000 0.494 156 S N -0.652 115.056 115.700 0.013 0.000 2.578 156 S HA 0.552 5.018 4.470 -0.007 0.000 0.272 156 S C -3.501 171.106 174.600 0.012 0.000 1.145 156 S CA -1.726 56.480 58.200 0.011 0.000 0.835 156 S CB 0.901 64.106 63.200 0.009 0.000 1.104 156 S HN 0.007 nan 8.310 nan 0.000 0.458 157 P HA 0.262 nan 4.420 nan 0.000 0.267 157 P C -0.505 176.803 177.300 0.013 0.000 1.200 157 P CA -0.014 63.092 63.100 0.010 0.000 0.772 157 P CB 0.256 31.960 31.700 0.006 0.000 0.855 158 S N 0.994 116.703 115.700 0.016 0.000 2.548 158 S HA 0.109 4.575 4.470 -0.007 0.000 0.277 158 S C 0.379 174.989 174.600 0.017 0.000 1.315 158 S CA -0.593 57.620 58.200 0.021 0.000 1.050 158 S CB 0.398 63.614 63.200 0.027 0.000 0.918 158 S HN 0.458 nan 8.310 nan 0.000 0.497 159 E N 0.000 120.210 120.200 0.017 0.000 2.725 159 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 159 E CA 0.000 56.408 56.400 0.014 0.000 0.976 159 E CB 0.000 29.708 29.700 0.013 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440